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class |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
InChI=1S/C8H12O2/c1-4-5-8(10-3)7(2)6-9/h1,6-8H,5H2,2-3H3
|
TUDCZYOWOPXVEU-UHFFFAOYSA-N
|
[C][O][C][Branch1][Ring2][C][C][#C][C][Branch1][C][C][C][=O]
|
COC(CC#C)C(C)C=O
|
C8H12O2
|
AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAABAAAAAAAAAACAQAAAABAAABADAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAACAAAAAAAAEAAAAAQEAAAAAAAAgAAAAEAAAAAAAAAAAIAAAAAAAAAAAAAAAIAAACAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 22 | 9 | 21 | 0 | 0 | 140.080002 | 0.8597 | 26.299999 | 0.427375 | 2 | 0 | 4 | 0.625 | 7 | 0.004593 | 134.683243 | 0.000633 | 91.699249 | 0.002623 | 4.108711 |
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C7H10O/c1-3-7-4-6(2)5-8-7/h3-4H,5H2,1-2H3
|
DNTAVGODGPHLTO-UHFFFAOYSA-N
|
[C][C][=C][O][C][C][Branch1][C][C][=C][Ring1][=Branch1]
|
CC=C1OCC(C)=C1
|
C=C1C=CCO1
|
C7H10O
|
AAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAEAAABAAAAAAAAABAAAAAAAQAAAAAAAEAAAAAAAAAAAAFAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAgAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAIAAAAAAAgAAAAAAAAAAA==
| 8 | 18 | 8 | 18 | 1 | 0 | 110.07 | 1.8667 | 9.23 | 0.462213 | 1 | 0 | 0 | 0.428571 | 5 | 0.563149 | 142.46582 | 0.000756 | 80.679703 | 0.002033 | 4.049291 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H12O2/c1-6(8(3)10)4-5-7(2)9/h4-6H,1-3H3
|
GECKHNWIDAJIMS-UHFFFAOYSA-N
|
[C][C][Branch1][Branch2][C][=C][C][Branch1][C][C][=O][C][Branch1][C][C][=O]
|
CC(C=CC(C)=O)C(C)=O
|
C8H12O2
|
AgAAgAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAgAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAAAAABAAAAAAAAAAAAAAAAAAIAIgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 22 | 9 | 21 | 0 | 0 | 140.080002 | 1.3567 | 34.139999 | 0.554462 | 2 | 0 | 3 | 0.5 | 5 | 0.005887 | 168.096405 | 0.000633 | 93.434586 | 0.002553 | 3.424438 |
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C13H22N2O/c1-7-6-15-12(14)10-4-5-13(11(7)16-10)8(2)9(13)3/h7-11H,4-6H2,1-3H3,(H2,14,15)
|
WDEVQCYVQAGRRZ-UHFFFAOYSA-N
|
[C][C][C][Branch1][C][C][C][Ring1][Ring2][C][C][C][O][C][Ring1][=Branch1][C][Branch1][C][C][C][N][C][Ring1][Branch2][=N]
|
CC1C(C)C11CCC2OC1C(C)CNC2=N
|
N=C1NCCC2OC1CCC21CC1
|
C13H22N2O
|
AAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAQAAAAAAAQAAAAAACAAAAAAAAAAAAAAAAAEAAQAACCAAAAAAAAAAAAAAAAACAAABAAAEAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAMgAAAAAAAAQAAAAAAAQAAAAAAAAAAAAAAAQAAAAAACAAIAAAAAAAQBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAIAAAAAAAAAAAgEAAAAAAAAAgAAAAAAAAAAAAAAEABIAA==
| 16 | 38 | 18 | 40 | 3 | 0 | 222.169998 | 2.02277 | 45.110001 | 0.658403 | 2 | 2 | 0 | 0.923077 | 10 | 5.555378 | 319.894287 | 0.001307 | 162.800751 | 0.005645 | 6.2917 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C6H5NO2/c1-3-6(2,9)5(8)4-7/h1,9H,2H3
|
PQXIZNCRFRBGBF-UHFFFAOYSA-N
|
[C][C][Branch1][C][O][Branch1][Ring1][C][#C][C][=Branch1][C][=O][C][#N]
|
CC(O)(C#C)C(=O)C#N
|
C6H5NO2
|
AAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAABAAAAAAAAAAABAAAAABAAIgAAAAAAAAAAAAIAAAACAAAAAAAAEAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAABAgAAAAgAAAAAAAAIAABAAAAA==
| 9 | 14 | 8 | 13 | 0 | 0 | 123.029999 | -0.53672 | 61.09 | 0.376093 | 3 | 1 | 1 | 0.333333 | 7 | 0.003959 | 204.078201 | 0.000612 | 105.738594 | 0.002211 | 4.42523 |
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C6H10N2O/c1-6-3-9-2-5(6)8(6)4-7/h4-5,7H,2-3H2,1H3
|
ZIMXDTSRUZYWKI-UHFFFAOYSA-N
|
[C][C][C][O][C][C][Ring1][Branch1][N][Ring1][=Branch1][C][=N]
|
CC12COCC1N2C=N
|
C1OCC2NC12
|
C6H10N2O
|
AAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAgAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAIIAAAAAAAAAAAAAAAAQAIAAAAAAAAAAAAAACAAAAAAAEAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECAAAAAABAAAAAAAAgAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAABAAAAAAAEAAAAAAAAAAAAAAAAAAACAAAAACAAAAAAAAAAAAAAAAAAEAA==
| 9 | 19 | 10 | 20 | 2 | 0 | 126.080002 | 0.06657 | 36.09 | 0.306344 | 2 | 1 | 1 | 0.833333 | 6 | 0.006731 | 159.136856 | 0.000653 | 138.274673 | 0.002344 | 5.196243 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H11NO2/c1-5-7-4(8-1)2-9-3-6(7)10-5/h4-8H,1-3H2
|
LTXSQPVLZLXUFD-UHFFFAOYSA-N
|
[C][N][C][C][O][C][C][O][C][Ring1][=Branch2][C][Ring1][Branch2][Ring1][Ring2]
|
C1NC2COCC3OC1C23
|
C1OCC2OC3CNC1C32
|
C7H11NO2
|
AAAAAABAAACAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAEAAAAAAAAAIAAAAAAAAAAAAAAgAAAAACAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAEAAAAAAAAAAAAAAAAgABAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAgAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAACgAAAAAAAAAAAAAAAAAAAA==
| 10 | 21 | 12 | 23 | 3 | 0 | 141.080002 | -0.628 | 30.49 | 0.487068 | 3 | 1 | 0 | 1 | 6 | 0.020114 | 159.685089 | 0.00077 | 153.251617 | 0.002898 | 4.773659 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C10H12N4O3/c1-10-5-13-6(16-10)3-12-9(15)8-11-4-7(17-10)14(8)2/h4H,3,5H2,1-2H3,(H,12,15)
|
HWMDEIRPKPVCSI-UHFFFAOYSA-N
|
[C][N][C][=C][N][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=N][C][C][Branch1][C][C][Branch1][Ring2][O][Ring1][=Branch1][O][Ring1][#C]
|
CN1C2=CN=C1C(=O)NCC1=NCC(C)(O1)O2
|
O=C1NCC2=NCC(O2)Oc2cnc1[nH]2
|
C10H12N4O3
|
AAAAAAQAACAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAABAACAAAAAAABAAAAAIAAAAEAAAAAAAACAAAAAAAAAAAAAAAAAAAABAAgAIAAAAAAAAABAkAAAAAAAAAAAQAAAIAAAAAAAAAAAAAAAQAAAACAAAAAECAAAAAAAAAAEAAAAAAAAAAEgAAAAAAAARAAAACAAAAAAAAAAAAAAAAAAAABAQAAAAAAAAAAAAAABAAAAAACAAAABAAAAAAAAAAAACAAAQAAAAAAAAAAAAAAAAAAgAAIAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAEAgAAAACAAAAAAAAAAAAAAAAAAAAAAA==
| 17 | 29 | 19 | 31 | 3 | 1 | 236.089996 | -0.3128 | 77.739998 | 0.669753 | 6 | 1 | 0 | 0.5 | 13 | 0.213524 | 521.620728 | 0.001189 | 309.833801 | 0.007036 | 6.151291 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C5H11N3O/c1-3-9-4(2)5(6)8-7/h2-3,7H2,1H3,(H2,6,8)
|
CINTWJOWPPPIIF-UHFFFAOYSA-N
|
[C][C][O][C][=Branch1][C][=C][C][=Branch1][C][=N][N][N]
|
CCOC(=C)C(=N)NN
|
C5H11N3O
|
AAAAAAAAAAAAAAEAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAACAAAAAAAAAAAAAACAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAgAAAAAAAQAABAAAAQAIAgBAAAAAAEAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAEAAAABAAAAAAUAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 9 | 20 | 8 | 19 | 0 | 0 | 129.089996 | -0.02283 | 71.129997 | 0.164731 | 3 | 3 | 3 | 0.4 | 7 | 0.004576 | 121.371513 | 0.000638 | 101.593346 | 0.002335 | 3.731905 |
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C7H10N2O/c10-7-3-1-4(8-2-3)5-6(7)9-5/h3-6,8-9H,1-2H2
|
JCNGZHKBVUQUOT-UHFFFAOYSA-N
|
[O][=C][C][N][C][Ring1][Ring1][C][C][C][Ring1][#Branch1][C][N][Ring1][Branch1]
|
O=C1C2NC2C2CC1CN2
|
O=C1C2CNC(C2)C2NC12
|
C7H10N2O
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAACAAAAAABAAAAAAAAAAAAEIAAACAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAgAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAQAgAAAAAAQAAAAAAEAAAAAAAAAIAAQgAAAAAAAAAAAABAAAAAAAAAAAAAAAgAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAgAAAAAAAAAAAAAAAAAAEAAAAAAA==
| 10 | 20 | 12 | 22 | 3 | 0 | 138.080002 | -1.1124 | 51.040001 | 0.417151 | 3 | 2 | 0 | 0.857143 | 7 | 0.034072 | 203.782791 | 0.000718 | 151.029556 | 0.002859 | 5.714044 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C10H12/c1-3-9-8-4-5-10(9)7(2)6-8/h1,6,8-10H,4-5H2,2H3
|
PWOLWSKASLMULK-UHFFFAOYSA-N
|
[C][C][=C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][C][#C]
|
CC1=CC2CCC1C2C#C
|
C1=CC2CCC1C2
|
C10H12
|
AAAAABAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAEAAAAAAQSEAAAAAAAEAAAAAAAAoAAAAAAgAAAAAAAAAAAAAAAAAAAAEAAAAEAAAAAAAAAAAAAAAAIAAAAEAAABAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 22 | 11 | 23 | 2 | 0 | 132.089996 | 2.2219 | 0 | 0.349996 | 0 | 0 | 0 | 0.6 | 6 | 0.368835 | 216.683029 | 0.000754 | 77.019547 | 0.002802 | 5.281633 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C13H26N2O/c1-9(2)11(3,4)13(16)7-5-6-12(14)8-15-10(12)13/h9-10,15-16H,5-8,14H2,1-4H3
|
KSHSFEAPSDKPLH-UHFFFAOYSA-N
|
[C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][O][C][C][C][C][Branch1][C][N][C][N][C][Ring1][#Branch2][Ring1][Branch1]
|
CC(C)C(C)(C)C1(O)CCCC2(N)CNC12
|
C1CCC2NCC2C1
|
C13H26N2O
|
AgAAAAAAAAAAAAAAAAAEAAAgAAAAAAAAAAAAAIAACAAAAAAIAAAAAAAAAAAAAAAAAAEAEAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAABAIAAAAAAAAAAAAAAAAACAEAAAAAAAAAAAAAAAAgQAAAAEgAAAAAAAAQAQAAABAQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAIAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAACAABACIA==
| 16 | 42 | 17 | 43 | 2 | 0 | 226.199997 | 1.2529 | 58.279999 | 0.664046 | 3 | 3 | 2 | 1 | 8 | 1.558476 | 289.657196 | 0.00103 | 161.781189 | 0.005482 | 4.754679 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C7H13N3/c1-5-6(9-5)7(8)10-3-2-4-10/h5-6,8-9H,2-4H2,1H3
|
HNRZVHORSGILKY-UHFFFAOYSA-N
|
[C][C][N][C][Ring1][Ring1][C][=Branch1][C][=N][N][C][C][C][Ring1][Ring2]
|
CC1NC1C(=N)N1CCC1
|
N=C(C1CN1)N1CCC1
|
C7H13N3
|
AAAAAAAAAAACAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAIAAAAAAAAAAECAAAAAAAAAAAAAAAhQAAAAAgAACAAAAQQAAAAAAAAQAAAAAAAAAAAAAAAAAAAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAA==
| 10 | 23 | 11 | 24 | 2 | 0 | 139.110001 | 0.02967 | 49.029999 | 0.305729 | 2 | 2 | 1 | 0.857143 | 6 | 0.013242 | 155.479263 | 0.000687 | 119.578682 | 0.002634 | 3.941231 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H10N2/c1-5-2-8-3-9-4-10(8)7(8)6(1)5/h4-7H,1-3H2
|
VWTCOMOVKKMHIN-UHFFFAOYSA-N
|
[C][C][C][C][C][N][=C][N][Ring1][Branch1][C][Ring1][=Branch1][C][Ring1][#Branch2][Ring1][=Branch2]
|
C1C2CC34CN=CN3C4C12
|
C1=NCC23CC4CC4C2N13
|
C8H10N2
|
AAAAAAAAAAAQAAAAAAAAAAAAAAAAACAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAUAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAgAIAAQBAAAAAAAAAgAAAAAAAACAAAAAgAAAAAAAAAAAAAAAACAAAAAAAAECAAAAAAAAAAAAAAAgAAAAAEAAAQAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAQAAgAAAAAAAAAACAAAAAAAAAAAAAAAAA==
| 10 | 20 | 13 | 23 | 4 | 0 | 134.080002 | 0.4911 | 15.37 | 0.4401 | 2 | 0 | 0 | 0.875 | 7 | 0.062736 | 247.642151 | 0.000856 | 136.614517 | 0.003072 | 6.05002 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C11H19N3O2/c1-14-5-6-2-7-8(3-12)15-9(4-13)16-11(7)10(6)14/h2,6,8-11H,3-5,12-13H2,1H3
|
AFBGZWLLWBQXFS-UHFFFAOYSA-N
|
[C][N][C][C][C][=C][C][Branch1][=N][O][C][Branch1][Ring1][C][N][O][C][Ring1][Branch2][C][N][C][Ring1][#C][Ring1][=N]
|
CN1CC2C=C3C(OC(CN)OC3CN)C12
|
C1=C2COCOC2C2NCC12
|
C11H19N3O2
|
AAAAAAAAAABAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAACAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAcAAAAAAAAAAAAIAIAAAAAAAAAAAAEAAAEAAAAAgAAAQECAAAAAAAAgAAAAAAgBAAAAAgAAAAEAAAAAAEACAAAIAAAAAAAAAAAAAAAAAAAEAAQAAAAAAAAAABAAAAAAAAAAAAAAAAAAAACACAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAgAIAAAAAgAAAAAAAAAAAAAAAAAAAA==
| 16 | 35 | 18 | 37 | 3 | 0 | 225.149994 | -1.1159 | 73.739998 | 0.582622 | 5 | 2 | 2 | 0.818182 | 10 | 0.241221 | 320.351532 | 0.001069 | 217.372665 | 0.006386 | 5.287887 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C7H10O2/c1-3-6(8)5-7(9)4-2/h1,7,9H,4-5H2,2H3
|
GZBJFMCZJJLHHT-UHFFFAOYSA-N
|
[C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][C][#C]
|
CCC(O)CC(=O)C#C
|
C7H10O2
|
AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAACAAAgAAAAAAABAQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAABAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAACAAAAAAAAEAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABEAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAEAAAAAAAAAAAAAAABAAA==
| 9 | 19 | 8 | 18 | 0 | 0 | 126.07 | 0.3497 | 37.299999 | 0.437343 | 2 | 1 | 3 | 0.571429 | 6 | 0.004472 | 132.341797 | 0.000621 | 80.434586 | 0.002257 | 3.791334 |
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C10H16/c1-5-7-10(4)8-9(3)6-2/h2,5,9-10H,1,7-8H2,3-4H3
|
MZNGAFMWIBCZCD-UHFFFAOYSA-N
|
[C][C][Branch1][Ring2][C][C][=C][C][C][Branch1][C][C][C][#C]
|
CC(CC=C)CC(C)C#C
|
C10H16
|
AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAGAAAAAAAAAAAAABAFAAAAAAAAAAAAAAAAAAAQAAACAAAAAAAAAABAACAAAEAAAAEAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAIAAAAQAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 26 | 9 | 25 | 0 | 0 | 136.130005 | 2.858 | 0 | 0.411569 | 0 | 0 | 4 | 0.6 | 6 | 0.005916 | 127.463959 | 0.000625 | 59.264664 | 0.002587 | 4.229769 |
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C15H17P/c1-2-13-16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3
|
AAXGWYDSLJUQLN-UHFFFAOYSA-N
|
[C][C][C][P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
CCCP(c1ccccc1)c1ccccc1
|
c1ccc(Pc2ccccc2)cc1
|
C15H17P
|
AAAAAAAgAAAAAAFAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAEAAAAAAAAAAAAAAACAAAAAAAAAAAAAACAAAAAAAAAACAAAABAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 16 | 33 | 17 | 34 | 2 | 2 | 228.110001 | 3.5293 | 0 | 0.702172 | 0 | 0 | 4 | 0.2 |
##TITLE=n-Propyldiphenylphosphine
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=NIST Mass Spectrometry Data Center, 1994
##OWNER=NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
##CAS REGISTRY NO=7650-84-2
##$NIST MASS SPEC NO=136248
##MOLFORM=C15 H17 P
##MW=228
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=15
##LASTX=230
##FIRSTY=140
##MAXX=230
##MINX=15
##MAXY=9999
##MINY=44
##NPOINTS=110
##PEAK TABLE=(XY..XY)
15,140 26,69 27,1951 38,122
39,1813 40,195 41,1385 42,302
43,285 44,60 50,749 51,2430
52,347 53,95 56,311 57,1206
58,99 62,91 63,576 64,119
65,1190 66,99 68,134 69,393
70,93 71,93 75,205 76,238
77,1640 78,831 79,336 80,357
81,947 82,336 83,917 84,44
87,57 89,257 91,2836 92,364
93,105 94,71 95,443 96,53
102,220 103,83 104,61 105,81
106,53 107,4100 108,7146 109,1898
110,158 113,86 115,984 116,123
117,76 119,58 120,242 121,2738
122,386 123,58 124,1808 125,147
126,118 127,77 128,267 131,93
133,834 134,105 135,56 139,357
140,85 141,260 144,104 145,59
146,54 149,120 150,113 151,199
152,1561 153,371 154,123 157,811
158,92 159,77 165,422 166,148
167,75 169,52 170,487 171,89
181,200 183,7985 184,1115 185,1553
186,2404 187,312 195,53 196,95
197,204 198,53 199,9999 200,2283
201,274 213,201 227,1068 228,5722
229,992 230,91
##END=
| 8 | 0.912017 | 368.464783 | 0.001055 | 83.892227 | 0.004234 | 2.275177 |
7650-84-2
|
di(phenyl)-propylphosphane;di(phenyl)-propyl-phosphane;7650-84-2;Diphenyl-n-propylphosphine;n-Propyldiphenylphosphine;Diphenylpropylphosphine;EINECS 231-607-0;Phosphine, diphenylpropyl-;Propyldiphenylphosphine;ST5407863
|
di(phenyl)-propylphosphane
|
NIST_Full
| 0train
|
||
InChI=1S/C7H10O3/c1-6(8-2)3-7-4-9-5-10-7/h3-4H,5H2,1-2H3
|
LJCWREXPUBNLMT-UHFFFAOYSA-N
|
[C][O][C][Branch1][C][C][=C][C][=C][O][C][O][Ring1][Branch1]
|
COC(C)=CC1=COCO1
|
C1=COCO1
|
C7H10O3
|
ABAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAACIAAAAAAAEAAADAAAABAAAAAAAAAAAAAIAAAAAAAgAAAAAAAAAAAEAAAAAAAAAABAAAAAIAAACAAgAAAAAAAAAAAAAAAQAAAAAIAAAAAAAQAAAAAAAAAAAAAAAAIAAAABCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 20 | 10 | 20 | 1 | 0 | 142.059998 | 1.3823 | 27.690001 | 0.544994 | 3 | 0 | 2 | 0.428571 | 5 | 0.348955 | 169.690033 | 0.000658 | 130.529327 | 0.002738 | 3.809818 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C4H3O2/c1-2-5-4-3-6-4/h1,3-4H
|
CUKIDBRCWBVGEQ-UHFFFAOYSA-N
|
[C][#C][O][C][CH1][O][Ring1][Ring1]
|
C#COC1[CH]O1
|
[CH]1CO1
|
C4H3O2
|
QAAAAAAAAAAAAgAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAEABACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAEAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAgAEAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 6 | 9 | 6 | 9 | 1 | 0 | 83.010002 | 0.11179 | 21.76 | 0.33131 | 2 | 0 | 1 | 0.25 | 5 | 0.003617 | 78.039101 | 0.000602 | 81.774437 | 0.001379 | 5.513711 |
RAD-6
| 0train
|
||||||
InChI=1S/C8H12N2/c9-7-1-2-8(3-4-8)5-6-10-7/h5-6H,1-4H2,(H2,9,10)
|
RNZMEOROEFWAAK-UHFFFAOYSA-N
|
[N][=C][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][=C][N][Ring1][=Branch2]
|
N=C1CCC2(CC2)C=CN1
|
N=C1CCC2(C=CN1)CC2
|
C8H12N2
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAEAAgACAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAIIAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAQAAAAAAEAAAAAAAAAQAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAABAAgAAAAIAAAAAAAAAAAAAAAAAAEABAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 22 | 11 | 23 | 2 | 0 | 136.100006 | 1.64097 | 35.880001 | 0.521466 | 1 | 2 | 0 | 0.625 | 8 | 0.475448 | 189.434265 | 0.000906 | 95.441345 | 0.002694 | 4.817786 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H17N3/c1-4(8)6-3-10-5(2)7(6)9/h4-7,10H,3,8-9H2,1-2H3
|
MHJRPDWUCUTVMX-UHFFFAOYSA-N
|
[C][C][Branch1][C][N][C][C][N][C][Branch1][C][C][C][Ring1][=Branch1][N]
|
CC(N)C1CNC(C)C1N
|
C1CCNC1
|
C7H17N3
|
CgAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAABAAIAAAAAIAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAQAIAAAAAAIAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 27 | 10 | 27 | 1 | 0 | 143.139999 | -0.7312 | 64.07 | 0.453203 | 3 | 3 | 1 | 1 | 5 | 0.011651 | 113.418846 | 0.000655 | 113.859634 | 0.002613 | 4.691068 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2
|
XFNJVJPLKCPIBV-UHFFFAOYSA-N
|
[N][C][C][C][N]
|
NCCCN
|
C3H10N2
|
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAA==
| 5 | 15 | 4 | 14 | 0 | 0 | 74.080002 | -0.7061 | 52.040001 | 0.454512 | 2 | 2 | 2 | 1 |
##TITLE=1,3-Propanediamine
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=Japan AIST/NIMC Database- Spectrum MS-NW- 822
##OWNER=NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
##CAS REGISTRY NO=109-76-2
##$NIST MASS SPEC NO=228932
##MOLFORM=C3 H10 N2
##MW=74
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=14
##LASTX=75
##FIRSTY=20
##MAXX=75
##MINX=14
##MAXY=9999
##MINY=10
##NPOINTS=38
##PEAK TABLE=(XY..XY)
14,20 15,149 16,20 17,269
18,99 25,10 26,99 27,379
28,1509 29,399 30,9999 31,289
32,10 37,10 38,40 39,119
40,149 41,349 42,799 43,439
44,1929 45,1089 46,30 51,20
52,60 53,20 54,90 55,40
56,2639 57,7819 58,329 59,10
68,20 69,20 70,20 71,50
72,30 75,20
##END=
| 3 | 0.269337 | 12.364528 | 0.000683 | 19.643856 | 0.000937 | 2.323135 |
68333-86-8;68187-46-2;68130-68-7;26545-55-1;109-76-2;54018-94-9
|
Propane-1,3-diamine;3-aminopropylamine;68333-86-8;68187-46-2;68130-68-7;26545-55-1;109-76-2;54018-94-9;NSC 8154;alpha,omega-Propanediamine;Spectrum_001150;D23602_ALDRICH;DivK1c_006514;CHEBI:15725;tn;KBioGR_002492;KBio1_001458;InChI=1/C3H10N2/c4-2-1-3-5/h1-5H;SpecPlus_000418;33260_FLUKA;KBio2_006766;EINECS 269-099-8;(C10-C16)Alkylalkoxypropyleneamine propyleneamine;1,3-Propanediamine, N-(3-(C10-16-alkyloxy)propyl) derivs.;ST5214405;(C12-C18) Alkylalkoxypropyleneaminepropyleneamine;(C12-C18)Alkyl alkoxy propylene amine propylene amine;1,3-Propanediamine, N-(3-(C12-18-alkyloxy)propyl) derivs.;EINECS 268-600-7;KBioSS_001630;1,3-Propanediamine;1,3-diaminopropane;CPD-313;Propane-1,3-diamine;Trimethylenediamine;4-04-00-01258 (Beilstein Handbook Reference);1,3-Propanediamine, N-(3-(C12-15-alkyloxy)propyl) derivs, acetates;N-(C12-C15)Alkoxypropyl-1,3-propanediamine acetate;33250_FLUKA;1,3-Propylenediamine;NSC8154;KBio2_001630;WLN: Z3Z;KBio2_004198;Propandiamine;Spectrum5_000586;Spectrum4_001903;C00986;13D;AI3-25358;BRN 0605277;CCRIS 4054;EINECS 203-702-7
|
Propane-1,3-diamine
|
NIST_Full
| 0train
|
|||
InChI=1S/C6H8N2O2/c7-2-1-6(10)8-3-5(9)4-8/h1-2H,3-4,7H2
|
IXSLNZCLVRVTSD-UHFFFAOYSA-N
|
[N][C][=C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][C][Ring1][Branch1]
|
NC=CC(=O)N1CC(=O)C1
|
O=C1CNC1
|
C6H8N2O2
|
AAAAgAAAAAAAAAQAAAAAAAQAAAAAAAAAAAAAAAIAAAAAAAAAAAAABAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAAAAAAIAAAAAAAAAIAAAAAAAAAgAAAAAEAAAECAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAhAAAABAAAAAAAAAACAAAAAA==
| 10 | 18 | 10 | 18 | 1 | 0 | 140.059998 | -1.1299 | 63.400002 | 0.468612 | 3 | 1 | 1 | 0.333333 | 7 | 0.006097 | 189.9245 | 0.00068 | 120.12104 | 0.002632 | 3.239702 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H14N2O/c1-9(2)6-7-4-3-5-8-10-7/h5,7H,3-4,6H2,1-2H3
|
QQSTXHUHRNUXOF-UHFFFAOYSA-N
|
[C][N][Branch1][C][C][C][C][C][C][C][=N][O][Ring1][=Branch1]
|
CN(C)CC1CCC=NO1
|
C1=NOCCC1
|
C7H14N2O
|
AAAAAAgAAAAAAAEAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAACAIAABAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAEAEAAAAAAAAAAAIAAAAAAAAAAAAAAAAEAAAAAAACAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAIAAgAAAAgAAAAAAAAAAAAAAAAAAAAIAAAAAAAAACAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAgAAAAAAACAAAAAAAAAAAAAAAAAAAA==
| 10 | 24 | 10 | 24 | 1 | 0 | 142.110001 | 0.7128 | 24.83 | 0.567013 | 3 | 0 | 2 | 0.857143 | 8 | 0.004809 | 122.774513 | 0.000733 | 124.428307 | 0.002657 | 4.051856 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H14O2/c1-2-3-5-7(8(5)9)6-4-10-6/h5-9H,2-4H2,1H3
|
ZEBKAWHDJGUWGB-UHFFFAOYSA-N
|
[C][C][C][C][C][Branch1][C][O][C][Ring1][Ring2][C][C][O][Ring1][Ring1]
|
CCCC1C(O)C1C1CO1
|
C1CC1C1CO1
|
C8H14O2
|
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAQAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAEAAAAAAAAAAAAABAAAAAAABIQAAAABAEAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAACAAAAAAAAAAAAAAAACAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAACAAA==
| 10 | 24 | 11 | 25 | 2 | 0 | 142.100006 | 0.7922 | 32.759998 | 0.590871 | 2 | 1 | 3 | 1 | 6 | 0.014733 | 131.219284 | 0.000664 | 110.039101 | 0.002813 | 4.281141 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/ClNOS/c1-2-4-3
|
HUIBOXCANXXKLW-UHFFFAOYSA-N
|
[O][=S][=N][Cl]
|
O=S=NCl
|
ClNOS
|
AAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAABAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAA==
| 4 | 4 | 3 | 3 | 0 | 0 | 96.940002 | 0.5368 | 29.43 | 0.433805 | 2 | 0 | 0 | 0 | 2 | 0.003366 | 46 | 0.000521 | 63.735752 | 0.000914 | 4.985138 |
NIST_Full
| 0train
|
|||||||
InChI=1S/C12H17NO4/c1-6-11(2)5-12(16)7(4-14)3-13-9(12)8(17-6)10(11)15/h4,6-9,13,16H,3,5H2,1-2H3
|
IUPXVSUDUIQRLJ-UHFFFAOYSA-N
|
[C][C][O][C][C][N][C][C][Branch1][Ring1][C][=O][C][Ring1][#Branch1][Branch1][C][O][C][C][Ring1][=N][Branch1][C][C][C][Ring1][=N][=O]
|
CC1OC2C3NCC(C=O)C3(O)CC1(C)C2=O
|
O=C1C2COC1C1NCCC1C2
|
C12H17NO4
|
AAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAEAAAAAAAAAAAAAAAIAAABAAAAAAAAAAAAAAAAABAAAAAAEAAABAAAAgAAAAAAAAgAAAAAIAAAAAABAEAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAABCAAQAAgAAgAAEgAAAAFAAAQIAAEABAAAAAAAAAAAAAAAAAAABAAAACAAAAABAAAAABAAAAAAAAACAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAQAAgABAAAAAAAgAAAAAAAAAAAAAAAAAAAA==
| 17 | 34 | 19 | 36 | 3 | 0 | 239.119995 | -0.7292 | 75.629997 | 0.590072 | 5 | 2 | 1 | 0.833333 | 9 | 1.826904 | 397.966858 | 0.001067 | 230.761398 | 0.006905 | 6.156943 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C10H18N4O/c1-2-6-14-9(8-12)3-5-13-10(14)15-7-4-11/h9H,2-7,11H2,1H3
|
RXXPHMUVJHGPRH-UHFFFAOYSA-N
|
[C][C][C][N][C][Branch1][O][C][C][N][=C][Ring1][=Branch1][O][C][C][N][C][#N]
|
CCCN1C(CCN=C1OCCN)C#N
|
C1=NCCCN1
|
C10H18N4O
|
ACAAAAAAAAAAAAEAAAAEAAAAAAAAAAAAAAAABAAAAAgAAAAAQAAAAgAAAAAAAACEAAAAAAAAAAAgAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABACAAAAAAEAIAAAAAABABAAAEAIAAQAAAAACAAAAAECAAAAAAAAgAAAABAgAAAAAAgAAAAAAAAAAAAACAAAIAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAABABAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAACAAAAAAAAAAAABAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAA==
| 15 | 33 | 15 | 33 | 1 | 0 | 210.149994 | 0.32558 | 74.639999 | 0.725051 | 5 | 1 | 4 | 0.8 | 10 | 0.439625 | 258.638214 | 0.00096 | 201.376175 | 0.005388 | 3.955061 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C6H13N3O/c1-3(7)9-6-4(8)2-5(6)10/h4-6,10H,2,8H2,1H3,(H2,7,9)
|
SDXKAVIJCLZVDH-UHFFFAOYSA-N
|
[C][C][=Branch1][C][=N][N][C][C][Branch1][C][N][C][C][Ring1][Branch1][O]
|
CC(=N)NC1C(N)CC1O
|
C1CCC1
|
C6H13N3O
|
AAAAAAAAAAAAAAAAAAAAAAACAAAAAQAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAiAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAIAAAAAAAAAAEAAAAAAAAAAAAAAAAoAAAAAAgAAAAAAAQAAAAAAAQAIAAAAAAAAAAAABAIAAAAQEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 23 | 10 | 23 | 1 | 0 | 143.110001 | -0.96633 | 82.129997 | 0.28151 | 3 | 4 | 1 | 0.833333 | 7 | 0.006631 | 139.92836 | 0.000703 | 126.274673 | 0.002772 | 4.595883 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H12N4O3/c1-3-5(13)4-9-6-10-7(14)12-8(11-6)15-2/h3-4H2,1-2H3,(H2,9,10,11,12,14)
|
TUMXIXORRMSBIY-UHFFFAOYSA-N
|
[C][C][C][=Branch1][C][=O][C][N][=C][N][=C][Branch1][C][O][N][C][Branch1][Ring1][O][C][=N][Ring1][=Branch2]
|
CCC(=O)CN=C1N=C(O)NC(OC)=N1
|
N=c1nc[nH]cn1
|
C8H12N4O3
|
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAEAAAAAAAAAAAAAQAAAAAAAAAAAAAAgAAAAAAAAAAAAAAABAAAAACAAAAAIAAAAAAAAAAgAIAAAAAAAgEAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAQAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAABAAEAAAABAAAAAAAAABAAAAAABAAAAAAAAAAQAAACAAQAAEAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAgAAAAgAAAAAgAAAAAAAEgAAQAAAAAAAAAg==
| 15 | 27 | 15 | 27 | 1 | 1 | 212.089996 | -0.6013 | 100.459999 | 0.693557 | 6 | 2 | 4 | 0.5 | 10 | 0.456529 | 412.592957 | 0.001105 | 228.101974 | 0.005546 | 3.924277 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C8H13N/c1-3-6-7-4-9-5-8(6,7)2/h3,6-7,9H,1,4-5H2,2H3
|
ZHDLFZZNAYUCEP-UHFFFAOYSA-N
|
[C][C][C][N][C][C][Ring1][Branch1][C][Ring1][=Branch1][C][=C]
|
CC12CNCC1C2C=C
|
C1NCC2CC12
|
C8H13N
|
AAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAEAAAAAAIAAAEAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAEAAEAAAAAAAAAAAAAgAAAAAEgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAABAAAABAAAAAAAABAAAAAAAAAAAAgAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAACIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAIAAAAAAAAA==
| 9 | 22 | 10 | 23 | 2 | 0 | 123.099998 | 1.0279 | 12.03 | 0.513384 | 1 | 1 | 1 | 0.75 | 6 | 0.012677 | 152.646622 | 0.000762 | 83.382446 | 0.002367 | 4.754189 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C10H13NO/c1-7-4-5-10(6-8(7)2)11-9(3)12/h4-6H,1-3H3,(H,11,12)
|
UAOIEEWQVAXCFY-UHFFFAOYSA-N
|
[C][C][Branch1][C][O][=N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2]
|
CC(O)=Nc1ccc(C)c(C)c1
|
c1ccccc1
|
C10H13NO
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAIAAAAAAAAAAIAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAIAEAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAACAAAAAAAAAAAABCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAgAAAAMAABAAAAAAAAAAAAAAAAAQAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 12 | 25 | 12 | 25 | 1 | 1 | 163.100006 | 2.91134 | 32.59 | 0.500751 | 1 | 1 | 1 | 0.3 |
##TITLE=3',4'-Acetoxylide
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=NIST Mass Spectrometry Data Center
##OWNER=NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
##CAS REGISTRY NO=2198-54-1
##$NIST MASS SPEC NO=342511
##MOLFORM=C10 H13 N O
##MW=163
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=12
##LASTX=165
##FIRSTY=10
##MAXX=165
##MINX=12
##MAXY=9999
##MINY=10
##NPOINTS=78
##PEAK TABLE=(XY..XY)
12,10 14,400 15,2222 16,50
18,20 27,240 28,380 30,140
37,170 38,540 39,2472 40,480
41,931 42,1271 43,6406 44,60
47,10 50,811 51,1802 52,1221
53,1041 54,280 55,50 56,20
58,30 59,10 61,90 62,320
63,761 64,390 65,1461 66,420
67,170 68,60 71,10 72,10
75,140 77,3293 78,931 79,591
80,300 81,50 86,40 87,50
88,50 89,270 91,2682 92,550
93,691 94,180 95,10 98,10
99,10 101,20 102,140 103,360
104,450 106,8518 107,771 108,40
115,30 116,90 117,180 118,440
120,6216 121,9999 122,961 132,150
133,30 134,60 146,50 147,50
148,30 160,10 161,50 163,4334
164,510 165,40
##END=
| 8 | 0.012567 | 311.614655 | 0.000861 | 132.307266 | 0.003797 | 2.303118 |
2198-54-1
|
N-(3,4-Dimethylphenyl)acetamide;N-(3,4-dimethylphenyl)ethanamide;2198-54-1;Maybridge1_001411;ZINC00090475;ST5407851;4-12-00-02507 (Beilstein Handbook Reference);AI3-52507;Acetamide, N-(3,4-dimethylphenyl)- (9CI);BRN 0387706;EINECS 218-597-3;N-(3,4-Dimethylphenyl)acetamide;NSC 25232;3',4'-Acetoxylide;N-Acetyl-3,4-xylidine;3',4'-Acetoxylidide;3,4-Dimethylacetanilide;Acetamide, N-(3,4-dimethylphenyl)-;NSC25232;WLN: 1VMR C1 D1
|
N-(3,4-Dimethylphenyl)acetamide
|
NIST_Full
| 0train
|
||
InChI=1S/C8H15NO/c1-3-5-6-7-8(4-2)9-10/h3,10H,1,4-7H2,2H3
|
ANSLPTZLTVBIEQ-UHFFFAOYSA-N
|
[C][C][C][Branch1][=Branch1][C][C][C][C][=C][=N][O]
|
CCC(CCCC=C)=NO
|
C8H15NO
|
AAAAgAAAAAAAAAEIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAgAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAACAAAAAAAABAAAAAMAAAAAAAAAAAAIAAAAAAAAAAAAAAAAQAAAAAEAAAAAAAAAAAAAAAAAAAAgEAAAAAAAgAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAEAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 25 | 9 | 24 | 0 | 0 | 141.119995 | 2.5829 | 32.59 | 0.206037 | 2 | 1 | 5 | 0.625 | 6 | 0.005139 | 118.426003 | 0.000607 | 88.781197 | 0.00271 | 3.045895 |
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C6H6N2O2/c9-5-2-1-4-3-10-8-6(4)7-5/h1-2H,3H2,(H2,7,8,9)
|
AVOGICZDYWCQLZ-UHFFFAOYSA-N
|
[O][C][=C][C][=C][C][O][N][C][Ring1][Branch1][=N][Ring1][=Branch2]
|
OC1=CC=C2CONC2=N1
|
c1cnc2c(c1)CON2
|
C6H6N2O2
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAEAAAAAAAAAAAAAAEAAAAAAAAAAAIAIAAAAAAAAAAAAAAAAAAAAAAAAIAAAgAAAEAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAACgAAAAAAAAAAAAAAACAAEABAAAAAAAAAAABAAAAAAAABAAAAAAAQAAAAAAAAAgAAAAgAAAAAAAAAAAAAAABAAAAAAAAAAAA==
| 10 | 16 | 11 | 17 | 2 | 1 | 138.039993 | 0.6443 | 54.380001 | 0.552118 | 4 | 2 | 0 | 0.166667 | 8 | 0.006465 | 261.924774 | 0.000742 | 158.238831 | 0.002985 | 3.789207 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C11H17N3O2S/c1-7(12)4-8-6-17-14-9(8)5-11-15-3-2-10(13)16-11/h6-7,11,13H,2-5,12H2,1H3
|
UTOGLXOWKMRJMM-UHFFFAOYSA-N
|
[C][C][Branch1][C][N][C][C][=C][S][N][=C][Ring1][Branch1][C][C][O][C][C][C][=Branch1][C][=N][O][Ring1][#Branch1]
|
CC(N)CC1=CSN=C1CC1OCCC(=N)O1
|
N=C1CCOC(Cc2ccsn2)O1
|
C11H17N3O2S
|
AgAAAAAAAAAAgAEAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAACAAAAAEgIAABAAAAAAABAAAAAAAAAAAAAAAAYAAAAAAAACAAAAEAA0ACAAAAAAAAAAAQAAAAAAFAIQAAAAAAAAAAAQAAAAAAEAAAEAAAAAAACCAAAgAAAAAAgAAAAAAAAAAAAgAAEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAABAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAQAAAAEAAAAAAAAAAAAAAIAAgAAAgAAAAAAAAAAAAAAAAAAAAAAAA==
| 17 | 34 | 18 | 35 | 2 | 1 | 255.100006 | 1.31557 | 81.220001 | 0.849759 | 6 | 2 | 4 | 0.636364 | 11 | 0.072828 | 391.823181 | 0.001078 | 221.258377 | 0.007025 | 4.681841 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C17H36/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3
|
WAEWWNSCMZXJML-UHFFFAOYSA-N
|
[C][C][C][C][C][Branch1][Branch1][C][C][C][C][Branch1][Branch1][C][C][C][C][C][C][C][C]
|
CCCCC(CCCC)(CCCC)CCCC
|
C17H36
|
AAAAAAAAAAAAAAEAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAIAAAAAAAAAAAAAAAAAAAAAA==
| 17 | 53 | 16 | 52 | 0 | 0 | 240.279999 | 6.7336 | 0 | 0.354426 | 0 | 0 | 12 | 1 | 4 | 0.181185 | 110.607529 | 0.000967 | 44 | 0.00368 | 2.151272 |
5,5-Dibutylnonane
|
NIST_Full
| 0train
|
||||||
InChI=1S/C6H9NO2S/c1-2-6-5-7-3-4-10(6,8)9/h2,5,7H,1,3-4H2
|
GDCASHNXSHMJDV-UHFFFAOYSA-N
|
[C][=C][C][=C][N][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O]
|
C=CC1=CNCCS1(=O)=O
|
O=S1(=O)C=CNCC1
|
C6H9NO2S
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAgAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAgAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAEAAAAABAAAAAAAACAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAABAABAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAwAQCAAAIAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 19 | 10 | 19 | 1 | 0 | 159.039993 | 0.0318 | 46.169998 | 0.586924 | 3 | 1 | 1 | 0.333333 | 7 | 0.005237 | 263.472412 | 0.000685 | 139.496735 | 0.002567 | 4.355633 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H11NO2/c1-8-7(2-3-9)6-4-10-5-6/h2-3,6,8H,4-5H2,1H3
|
ZYMQUCRLXFPVJO-UHFFFAOYSA-N
|
[C][N][C][=Branch1][Ring2][=C][C][=O][C][C][O][C][Ring1][Ring2]
|
CNC(=CC=O)C1COC1
|
C1COC1
|
C7H11NO2
|
AAAAAAAAAAAgAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAgAAAAABAEAAABAAAAAAAAAAAAAACAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAEAAAAAQAAgAAAAAAgAAAAAAAAAAAAAAAQABAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAIAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAACCAAAAAAAAAAAAAAAAAAAA==
| 10 | 21 | 10 | 21 | 1 | 0 | 141.080002 | -0.065 | 38.330002 | 0.441582 | 3 | 1 | 3 | 0.571429 | 8 | 0.004788 | 149.685089 | 0.000694 | 96.307259 | 0.002487 | 3.646741 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H14N2/c1-8-5-3-2-4-6-9-10-7-8/h2,4,7-9H,3,5-6H2,1H3
|
SZXOBDWPRVBLDY-UHFFFAOYSA-N
|
[C][C][C][C][C][=C][C][N][N][=C][Ring1][=Branch2]
|
CC1CCC=CCNN=C1
|
C1=CCNN=CCCC1
|
C8H14N2
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAQAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgCAAgABAAQAAQAIAAAAAAAAAAAAAACAAAAgAAAAACAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAQAAgAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAIAAAA==
| 10 | 24 | 10 | 24 | 1 | 0 | 138.119995 | 1.5479 | 24.389999 | 0.504483 | 2 | 1 | 0 | 0.625 | 8 | 0.005 | 138.193024 | 0.000672 | 94.349861 | 0.002724 | 4.921934 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H12N2O/c8-5-1-2-6(10)7(9)3-4(5)7/h1-2,4-6,10H,3,8-9H2
|
XOTWTNHEDMGYLS-UHFFFAOYSA-N
|
[N][C][C][=C][C][Branch1][C][O][C][Branch1][C][N][C][C][Ring1][=Branch2][Ring1][Ring2]
|
NC1C=CC(O)C2(N)CC12
|
C1=CCC2CC2C1
|
C7H12N2O
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAIAAAEAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAgAAAAIgAAAgAAAAAAAAAAAAAAEACAAAAAAAAAAAAAAgAAAAAkAQACAAAAAAAAAAAAAAIAAAAAAAAAAAAAAIAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAACAA==
| 10 | 22 | 11 | 23 | 2 | 0 | 140.089996 | -1.0382 | 72.269997 | 0.376321 | 3 | 3 | 0 | 0.714286 | 7 | 0.013452 | 192.045135 | 0.000762 | 120.571922 | 0.003093 | 5.197571 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H13N/c1-7-3-5(7)8(2)6(4-7)9-8/h5-6,9H,3-4H2,1-2H3
|
PJFJKWLOVXVCBJ-UHFFFAOYSA-N
|
[C][C][C][C][Ring1][Ring1][C][Branch1][C][C][N][C][Ring1][Ring2][C][Ring1][Branch2]
|
CC12CC1C1(C)NC1C2
|
C1C2CC2C2NC12
|
C8H13N
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEBAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAgAAAAAAAEAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAEAAAAAAAAAAAgAAAAgAAAAAEgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAACAABAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAA==
| 9 | 22 | 11 | 24 | 3 | 0 | 123.099998 | 1.1468 | 21.940001 | 0.479367 | 1 | 1 | 0 | 1 | 5 | 0.050181 | 189.006653 | 0.000815 | 98.382446 | 0.002422 | 5.371137 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H15NO/c1-7-3-6(9-2)8(10,4-7)5-7/h6,9-10H,3-5H2,1-2H3
|
BYZRLLOROKIZGU-UHFFFAOYSA-N
|
[C][N][C][C][C][Branch1][C][C][C][C][Ring1][=Branch1][Branch1][C][O][C][Ring1][=Branch1]
|
CNC1CC2(C)CC1(O)C2
|
C1CC2CC1C2
|
C8H15NO
|
AAAAAAAQAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAABAAAAAAAAAAAAAAAAABAACAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAIgAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAAAAAAABQAAAAAAAAAAAAAAAAAABAAAAAAQAAAgAAAAAAAAAAAAAEEAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 25 | 11 | 26 | 3 | 0 | 141.119995 | 0.5093 | 32.259998 | 0.557374 | 2 | 2 | 1 | 1 | 6 | 0.021841 | 160.640533 | 0.000791 | 93.967415 | 0.002576 | 4.822538 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C12H21N3O2/c1-4-9(17)5-6-12(3)8(2)14-11(13)15-10(12)7-16/h7-8,10H,4-6H2,1-3H3,(H3,13,14,15)
|
YGSOVKOFWCBECM-UHFFFAOYSA-N
|
[C][C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][Branch1][C][C][N][=C][Branch1][C][N][N][C][Ring1][=Branch2][C][=O]
|
CCC(=O)CCC1(C)C(C)N=C(N)NC1C=O
|
C1=NCCCN1
|
C12H21N3O2
|
AAAAAAAAAAAAAAEAAAQAAAAAEAAAAAAAAAACAAAAAAAAAAAAQCAAAAAAAAAAAAAEAAAAAAAAAAAABAIAAAAAAAAAAAAAgAAACAAAAAAAAAEABAAAAABAAAAAAAAAAAAAAAAACIAAAAAAAAAAAEAAAAQAAAAAAAAAAAAAAAAQAAgAAAAAEgAAAAAAAAQAAAEAAAAIAAAAAABAAAAAAAAABAAAACAAAAAAAAAAABAAAAAAAAABAAACAAAAAAAAAAAAAAAgEAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAgBAAAAAAAAAAAAIAAAAAAAA==
| 17 | 38 | 17 | 38 | 1 | 0 | 239.160004 | 0.6259 | 84.550003 | 0.688943 | 5 | 2 | 5 | 0.75 | 9 | 0.231401 | 329.712433 | 0.001133 | 192.918533 | 0.006773 | 4.682445 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C7H12N2O/c1-7(10,3-4-8)6-2-5-9-6/h6,9-10H,2-3,5H2,1H3
|
XXIFIJRBHBGENW-UHFFFAOYSA-N
|
[C][C][Branch1][C][O][Branch1][Ring2][C][C][#N][C][C][C][N][Ring1][Ring2]
|
CC(O)(CC#N)C1CCN1
|
C1CNC1
|
C7H12N2O
|
AAAAAAAAAAAAAAEAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAABAAAAAAAAAAAAAAAAABAAIAAAAAAAAAAAAAAAAACAEAAAAAAAAAAAAAAAAgAAAAAIgAAAAIAAAQAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAABAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAIAAgABAAAAAAAAAAAAAEAAAgAAAAAA==
| 10 | 22 | 10 | 22 | 1 | 0 | 140.089996 | 0.01298 | 56.049999 | 0.567894 | 3 | 2 | 2 | 0.857143 | 6 | 0.00629 | 155.479263 | 0.000629 | 121.781197 | 0.002646 | 4.146698 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C5H7N3O2/c6-4-8-7-1-5(2-9)3-10/h1-4,7H,(H2,6,8)
|
CQOVWIKIXXDQBG-UHFFFAOYSA-N
|
[N][=C][N][N][C][=C][Branch1][Ring1][C][=O][C][=O]
|
N=CNNC=C(C=O)C=O
|
C5H7N3O2
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAIAAAACAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAACAAAAABAAAAABAAAAAAAAAAAAABAAAAIAAAAAAAAAQAAAABAAAAAAAAAAAAAAAAAAQAAAAAAAIAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAABAAAAA==
| 10 | 17 | 9 | 16 | 0 | 0 | 141.050003 | -1.03063 | 82.050003 | 0.066775 | 4 | 3 | 5 | 0 | 8 | 0.004221 | 154.276001 | 0.00069 | 91.408752 | 0.002373 | 4.818659 |
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C7H13NO/c1-8(2)6-7-4-3-5-9-7/h3-4,7H,5-6H2,1-2H3
|
KDGOZXNIKHMOCN-UHFFFAOYSA-N
|
[C][N][Branch1][C][C][C][C][O][C][C][=C][Ring1][Branch1]
|
CN(C)CC1OCC=C1
|
C1=CCOC1
|
C7H13NO
|
CAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAIAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAEAAAAAAAAAAAAAgAAAAAAAAAQAAAAEAAAAAAACAAAAAEAAAAAAAAAAAAAAAAgAAgAAAgAACAAAAAAAAQAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 9 | 22 | 9 | 22 | 1 | 0 | 127.099998 | 0.503 | 12.47 | 0.500845 | 2 | 0 | 2 | 0.714286 | 7 | 0.004515 | 109.48378 | 0.00061 | 93.817039 | 0.002162 | 3.87007 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C13H22O4/c1-9(15)6-13-8-16-7-12(13,4-5-14)10(2)17-11(13)3/h5,9-11,15H,4,6-8H2,1-3H3
|
OWSJQLVZNWFURK-UHFFFAOYSA-N
|
[C][C][Branch1][C][O][C][C][C][O][C][C][Ring1][Branch1][Branch1][Ring2][C][C][=O][C][Branch1][C][C][O][C][Ring1][N][C]
|
CC(O)CC12COCC1(CC=O)C(C)OC2C
|
C1OCC2COCC12
|
C13H22O4
|
AhAAAAAAAAAAAAEAAAAgAAAAAAAAAAAAAAAAAAgAAAAAAAAIAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAABAEAAABAAAAAAACAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAQSAgAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAEAAAAAACAAAABAAAAoAAAAAAAAAAAAAIAAAAAAAAAAAAAAAIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAEAAAAAAAAAACAAAA==
| 17 | 39 | 18 | 40 | 2 | 0 | 242.149994 | 1.1565 | 55.759998 | 0.751515 | 4 | 1 | 4 | 0.923077 | 7 | 0.683132 | 303.794586 | 0.001055 | 189.888718 | 0.006551 | 5.281318 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C6H8N2O2/c7-4-3-6(1-2-6)10-8-5-9/h5H,1-3H2,(H,8,9)
|
XFJTTWFPBKBPSC-UHFFFAOYSA-N
|
[O][=C][N][O][C][Branch1][Ring2][C][C][#N][C][C][Ring1][=Branch1]
|
O=CNOC1(CC#N)CC1
|
C1CC1
|
C6H8N2O2
|
AAAAAAAAAAAAAAEAAAAAAAQAAAAAQAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAABAAABADEAAAAAAAAAAAAAABAAAAAAAAAAAAAAAEAAAAAAEAAAAAAAAAAAAAQAAAAAAAAEAAAAAIAAAAAAAAAAQQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAFABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAQACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 18 | 10 | 18 | 1 | 0 | 140.059998 | 0.11028 | 62.119999 | 0.444989 | 3 | 1 | 4 | 0.666667 | 8 | 0.567624 | 178.677063 | 0.000882 | 131.444595 | 0.002598 | 4.172664 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C11H21N3O3/c1-3-16-10-5-7(2)4-9(13)14-8(6-12)11(15)17-10/h7-8,10H,3-6,12H2,1-2H3,(H2,13,14)
|
MFGUUKHMIMRLBJ-UHFFFAOYSA-N
|
[C][C][O][C][C][C][Branch1][C][C][C][C][=Branch1][C][=N][N][C][Branch1][Ring1][C][N][C][=Branch1][C][=O][O][Ring1][=C]
|
CCOC1CC(C)CC(=N)NC(CN)C(=O)O1
|
N=C1CCCCOC(=O)CN1
|
C11H21N3O3
|
AAAAAAAAAAAAgAEAAAAIAAAAAAAAAAAAAAAAAIAAAAAAAAAASCAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAABAEBAACgAAAAAAAAQAAAAAAAAAAAgAAAAAAAAAAAgAAAAEAAIAAAAAAgAAAAAAgAAAAAAgAAAAAAAAQAAAAQAAAIAAAAAAAAAEAAAAAAAAAQACAACAAABAAAABEAAAAAAEAAAAAAAAAAAAAgAAAAEAIAAAAAAAAAAACAAAAAAAQAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAA==
| 17 | 38 | 17 | 38 | 1 | 0 | 243.160004 | 0.21627 | 97.43 | 0.615814 | 5 | 3 | 3 | 0.818182 | 11 | 0.046115 | 283.135223 | 0.00099 | 202.199493 | 0.006443 | 4.915956 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C7H11NO/c1-5(4-8)7-3-6(2)9-7/h5-7H,3H2,1-2H3
|
DAUUCNXTQVJCSF-UHFFFAOYSA-N
|
[C][C][Branch1][Ring1][C][#N][C][C][C][Branch1][C][C][O][Ring1][Branch1]
|
CC(C#N)C1CC(C)O1
|
C1COC1
|
C7H11NO
|
AgAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEABAAAAAAAAAAAAAAAAABAAAAQAAAAQAAAAABAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQACAAAAAAAAAAAgABAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAA==
| 9 | 20 | 9 | 20 | 1 | 0 | 125.080002 | 1.32348 | 33.02 | 0.529205 | 2 | 0 | 1 | 0.857143 | 5 | 0.006279 | 132.341797 | 0.000637 | 101.92807 | 0.002327 | 4.146632 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C11H10O2/c12-10-6-2-1-3-5-4(2)8(10)9(5)11(13)7(3)6/h2-9H,1H2
|
WTUFOKOJVXNYTJ-UHFFFAOYSA-N
|
[O][=C][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][C][Ring1][#Branch2][C][Ring1][=Branch2][C][Ring1][Branch2][Ring1][Ring2]
|
O=C1C2C3CC4C2C(=O)C2C1C3C42
|
O=C1C2C3CC4C2C(=O)C2C1C3C42
|
C11H10O2
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAhAAAAABABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAABAgAAAgAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==
| 13 | 23 | 17 | 27 | 5 | 0 | 174.070007 | 0.5123 | 34.139999 | 0.535986 | 2 | 0 | 0 | 0.818182 |
##TITLE=Pentacyclo[5.4.0.0(2,6).0(3,10).0(5,9)]undecane-8,11-dione
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=Chuck Anderson, Aldrich Chemical Co.
##OWNER=NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
##CAS REGISTRY NO=2958-72-7
##$NIST MASS SPEC NO=108439
##MOLFORM=C11 H10 O2
##MW=174
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=18
##LASTX=176
##FIRSTY=6
##MAXX=176
##MINX=18
##MAXY=9999
##MINY=6
##NPOINTS=82
##PEAK TABLE=(XY..XY)
18,6 26,628 27,1196 28,181
29,21 37,94 38,376 39,2244
40,477 41,228 42,33 45,109
46,31 50,574 51,1249 52,1061
53,735 54,202 55,792 57,319
58,1034 59,44 61,75 62,275
63,839 64,241 65,1679 66,5752
67,393 68,584 69,38 72,91
73,67 74,148 75,121 76,123
77,1034 78,1061 79,376 80,913
81,749 82,189 86,30 87,38
89,453 90,221 91,3548 92,752
93,137 94,940 95,197 96,211
102,194 103,927 104,530 105,265
106,9 108,430 109,356 115,2486
116,833 117,9999 118,2849 119,493
120,112 127,372 128,581 129,682
130,71 131,2029 132,456 133,78
145,2835 146,1881 147,349 156,149
157,105 159,21 173,409 174,8278
175,887 176,76
##END=
| 6 | 12.898764 | 345.551514 | 0.000969 | 77.189476 | 0.002981 | 5.625248 |
2958-72-7
|
2958-72-7;NSC122569;Pentacyclo(5.4.0.02,6.03,10.05,9)undecan-8,11-dione;Pentacyclo[5.4.0.0(2,6).0(3,10).0(5,9)]undecane-8,11-dione;ghl.PD_Mitscher_leg0.66;Pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8,11-dione
|
NIST_Full
| 0train
|
|||
InChI=1S/C9H12O/c10-9-6-2-4-7-3-1-5-8(7)9/h1,3-4,8-10H,2,5-6H2
|
BJOAPAPOCJEVQW-UHFFFAOYSA-N
|
[O][C][C][C][C][=C][C][=C][C][C][Ring1][=Branch2][Ring1][Branch1]
|
OC1CCC=C2C=CCC12
|
C1=CC2=CCCCC2C1
|
C9H12O
|
ACAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAIAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAIAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAQAIAAAABAAAAAAAAAAAAAIAAAAAAAAgIAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAgAEACAAAAA==
| 10 | 22 | 11 | 23 | 2 | 0 | 136.089996 | 1.6436 | 20.23 | 0.536463 | 1 | 1 | 0 | 0.555556 | 6 | 0.017747 | 190.904953 | 0.000692 | 88.944359 | 0.002824 | 3.993653 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C14H24N2/c1-7-10-4-3-9(12-6-13(12)15)5-11(10)8(2)14(7)16/h8-9,11-14H,3-6,15-16H2,1-2H3
|
LOCHBJOYRZMBJS-UHFFFAOYSA-N
|
[C][C][C][Branch1][C][N][C][Branch1][C][C][=C][C][C][C][Branch1][#Branch1][C][C][Ring1][O][Ring1][=Branch1][C][C][C][Ring1][Ring1][N]
|
CC1C(N)C(C)=C2CCC(CC12)C1CC1N
|
C1=C2CCC(C3CC3)CC2CC1
|
C14H24N2
|
AAAAAAAAAAAAAAAAgAAAAAAAAAAAEAAAEAAAAAAAAAAACAAAAABAAAAAgAAAAAAAAAAAAAAAAACAAAgAAAAAAAAAAAAAAEAAAAIAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAEEAAAAAABAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAABABAAAAAAQACAAIAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAEAAQAAAAEAAAAAAAAAAEAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 16 | 40 | 18 | 42 | 3 | 0 | 220.190002 | 2.0434 | 52.040001 | 0.664451 | 2 | 2 | 1 | 0.857143 | 8 | 1.841639 | 333.627045 | 0.001038 | 147.326813 | 0.006295 | 4.805634 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C7H14N2O/c8-4-7-5-10-3-1-2-6(7)9-7/h6,9H,1-5,8H2
|
SGMAWFOFOBMSRV-UHFFFAOYSA-N
|
[N][C][C][C][O][C][C][C][C][Ring1][#Branch1][N][Ring1][Branch2]
|
NCC12COCCCC1N2
|
C1COCC2NC2C1
|
C7H14N2O
|
AAAAAAAABAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAIAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAEAAAEAAAAAgAAAAAAgQAAAAEAAAAAAAAIQAAAAAAAAIAAAAAAAAAQAAACAAABAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAMAAAAAAAAAAAAAAAEAAAAAAAAAAACAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 24 | 11 | 25 | 2 | 0 | 142.110001 | -0.5339 | 57.189999 | 0.483644 | 3 | 2 | 1 | 1 | 7 | 0.009941 | 137.567795 | 0.000675 | 133.781189 | 0.002816 | 4.541436 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C6H8N4O3/c1-9-4(7)3(8-13)5(11)10(2)6(9)12/h7H2,1-2H3
|
MGBDANYXBKROBW-UHFFFAOYSA-N
|
[C][N][C][Branch1][C][N][=C][Branch1][Ring1][N][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][O][=O]
|
Cn1c(N)c(N=O)c(=O)n(C)c1=O
|
O=c1cc[nH]c(=O)[nH]1
|
C6H8N4O3
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAQAAAAAAABAAAAAAAAAAAAAABAAAAAAAAAAAIAAAIAAACAAAAAAAAAAAAAAAAQAAAAAAAACAAAAAAAAIAAAAAAAAAAAAAgAAAAAAAAAAAAACAAAIAAAAAAAAAAAAAAQAAAAAAAAAAIAAAAAAABAAAAAAAAAAAAACAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAgAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 13 | 21 | 13 | 21 | 1 | 1 | 184.059998 | -0.9359 | 99.449997 | 0.569238 | 7 | 1 | 1 | 0.333333 | 9 | 0.257128 | 469.993317 | 0.000917 | 230.272369 | 0.004112 | 2.871835 |
58537-55-6;6632-68-4
|
6-amino-1,3-dimethyl-5-nitrosopyrimidine-2,4-dione;6-amino-1,3-dimethyl-5-nitroso-pyrimidine-2,4-dione;6-amino-1,3-dimethyl-5-nitroso-pyrimidine-2,4-quinone;58537-55-6;6632-68-4;6-Imino-1,3-dimethyldihydro-2,4,5(3H)-pyrimidinetrione 5-oxime;AF-407/01230026;ZERO/005172;ZINC03885632;NSC41585;4-Amino-1,3-dimethyl-2,6-dioxy-5-nitrosopyrimidine;A4754_SIGMA;1,3-Dimethyl-6-amino-5-nitrosouracil;2,4(1H,3H)-Pyrimidinedione, 6-amino-1,3-dimethyl-5-nitroso-;2,4-(1H,3H)Pyrimidinedione, 6-amino-1,3-dimethyl-5-nitroso-;DANU;NSC11775;Uracil, 6-amino-1,3-dimethyl-5-nitroso-;WLN: T6NVNVJ A1 C1 ENO FZ;6-Amino-1,3-dimethyl-5-nitroso-2,4(1H,3H)-pyrimidinedione;AIDS161189;1,3-Dimethyl-4-amino-5-nitrosouracil;2,4(1H,3H)-Pyrimidinone, 6-amino-1,3-dimethyl-5-nitroso-;2,4(1H,3H)Pyrimidinedione, 6-amino-1,3-dimethyl-5-nitroso-;5-25-15-00414 (Beilstein Handbook Reference);6-Amino-1,3-dimethyl-5-nitrosouracil;AI3-52908;BRN 0180955;EINECS 229-629-0;NSC 11775;NSC 41585;NSC 41832;NSC 42306;SMR000437937;NSC677508;6-Imino-1,3-dimethyl-dihydro-pyrimidine-2,4,5-trione 5-oxime;Dihydro-6-imino-1,3-dimethyl-3H-pyrimidine-2,4,5-trione 5-oxime;EINECS 261-316-4;MLS000762440;AIDS-159990;AIDS-161189;6-amino-1,3-dimethyl-5-nitrosopyrimidine-2,4(1H,3H)-dione;AIDS159990;NSC42306;NSC41832
|
6-amino-1,3-dimethyl-5-nitrosopyrimidine-2,4-dione
|
NIST_Full
| 0train
|
|||
InChI=1S/C10H18N2O5/c1-9(8(16)17,11-2-3-13)10(6-14)4-7(15)5-12-10/h3,7,11-12,14-15H,2,4-6H2,1H3,(H,16,17)
|
CKKYLLQXBAYZGP-UHFFFAOYSA-N
|
[C][C][Branch1][Branch1][N][C][C][=O][Branch1][=Branch1][C][Branch1][C][O][=O][C][Branch1][Ring1][C][O][C][C][Branch1][C][O][C][N][Ring1][Branch2]
|
CC(NCC=O)(C(O)=O)C1(CO)CC(O)CN1
|
C1CCNC1
|
C10H18N2O5
|
AAAAAAAAAAAAAAECAAAEAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAABAAAAAAEAAAAIAEAAAAAAAAAAEAAAAAAAAAAQAAAAAAAAEAAAAAAAAAABAAAgABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAQAAgAAAAAEgAgAAAAAAQAAAAAAQAAAAABAAAAAAAAAAMAAAAAAAAAAAAAAAAAAAAAAAAgBIAAAAAAAAAAAAAAgAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAQAAAAAAAAgAAAAAQAgAAACAAAAAAAAAAAAAgAAAAAAAAAAIAAAAgAAAAAA==
| 17 | 35 | 17 | 35 | 1 | 0 | 246.119995 | -2.2965 | 118.889999 | 0.334421 | 6 | 5 | 6 | 0.8 | 9 | 0.112337 | 311.071381 | 0.001099 | 216.274673 | 0.00643 | 5.021821 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C13H15N3/c1-16-7-12-10-2-3-13(12,15-8-16)11(12)5-9(4-10)6-14/h4,8-9,11H,2-3,5,7H2,1H3
|
LYYNKHKEKHQCBS-UHFFFAOYSA-N
|
[C][N][C][C][C][C][C][Branch1][S][C][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch2][Ring1][Branch2][N][=C][Ring1][=N][C][#N]
|
CN1CC23C4CC(C=C2CCC34N=C1)C#N
|
C1=NC23CCC4=CCCC2C43CN1
|
C13H15N3
|
ABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAACAAgAAAAAABBAAAAAQAAAAAAAAAAAAAABAAAAAAAAAAABAAAAAAAAAAAAAAAAABAAAIAAEAAAAAAAAAAEAAAQECAAAAAAAAAAAAAAAgAAAAAEgAAAAAAAAAAAAACAAQAAAAAAAAAAAIgAAAAAAARAAAAAAAAAAAQABABAAAAAAAAAAAAAQACABEAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAQAAAAAAAAAAAEAAAAAAABAAgAAAAAAAgAAAAAAAAAAAAAAAAAACA==
| 16 | 31 | 19 | 34 | 4 | 0 | 213.130005 | 1.57878 | 39.389999 | 0.573018 | 3 | 0 | 0 | 0.692308 | 11 | 5.374819 | 472.059601 | 0.001037 | 199.902237 | 0.006494 | 6.138314 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C13H17NO3/c1-4-13(5-2,8-17-9-15)11-10(16)6-7-12(11,3)14/h1-2,9-11,16H,6-8,14H2,3H3
|
ABWIHJTWEBBGOA-UHFFFAOYSA-N
|
[C][C][Branch1][C][N][C][C][C][Branch1][C][O][C][Ring1][#Branch1][C][Branch1][Branch1][C][O][C][=O][Branch1][Ring1][C][#C][C][#C]
|
CC1(N)CCC(O)C1C(COC=O)(C#C)C#C
|
C1CCCC1
|
C13H17NO3
|
AAAAAAAAAABAAAEAAAAEAAAAAAAAAAAAAQAAAAAAAAAAAACAAAAAAAAAAABAAAAAAACAAAAAAAAAAAAAgAAAAAAAAAAAAEAAAAAAAAAAAAAABAAABADAAAAAAAAAAAAAAAAAAIAAAAAAAAIAAAAIAAAACEAAAAAAAEAAAAAQAAgAAAAAEgBAAAAAAAAAAAAAAIQIAAAAAAAAAAAAAAIABAAAAAACIAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAEAAAAgAAAACAA==
| 17 | 34 | 17 | 34 | 1 | 0 | 235.119995 | -0.0995 | 72.550003 | 0.527028 | 4 | 2 | 4 | 0.615385 | 11 | 0.258709 | 361.106262 | 0.001121 | 159.513031 | 0.005753 | 5.276162 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C8H9NO/c1-6-7(4-5-9)2-3-8(6)10/h2-3,7-8,10H,1,4H2
|
DMTIGSYILIDIMR-UHFFFAOYSA-N
|
[O][C][C][=C][C][Branch1][Ring2][C][C][#N][C][Ring1][Branch2][=C]
|
OC1C=CC(CC#N)C1=C
|
C=C1CC=CC1
|
C8H9NO
|
AAAAABoAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAABAAIAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAQAAAAAgAAAAAAAAACAIAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAABAABABAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQQEgAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 19 | 10 | 19 | 1 | 0 | 135.070007 | 1.00318 | 44.02 | 0.544998 | 2 | 1 | 1 | 0.375 | 6 | 0.007459 | 211.787704 | 0.000653 | 96.588219 | 0.002688 | 4.79177 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C11H18N4O2/c1-2-3-11(13)5-8-7(14-6-12)4-9(16)15(8)10(11)17/h6-8H,2-5,13H2,1H3,(H2,12,14)
|
HIGUYRIVVUXTNH-UHFFFAOYSA-N
|
[C][C][C][C][Branch1][C][N][C][C][C][Branch1][=N][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][=N]
|
CCCC1(N)CC2C(CC(=O)N2C1=O)NC=N
|
O=C1CCC2CCC(=O)N12
|
C11H18N4O2
|
AAAAAAAAAAAAAAEAAgAAAAAAAAAAAAAAAgAAAIAAAIAAAAQASAAQBAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAACAAAAABAAAgABAAAAAAAAIAAIAAAAATAAAAAAAAAAAAAAAAAAAAECAAgAAAAAAAAAAAAgAAAAAEgAAAAAIAAAAAAAAAQAIAAAAAgAAAAAAAAAAAAAAAAAAAAAAAEAACJAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAABAAAAAAAAAAAAACAA==
| 17 | 35 | 18 | 36 | 2 | 0 | 238.139999 | -0.41953 | 99.279999 | 0.351696 | 4 | 3 | 4 | 0.727273 | 10 | 0.528039 | 370.482941 | 0.00111 | 249.716019 | 0.007009 | 4.91431 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C5H9N3O2/c1-10-8-2-3(9)4(6)5(8)7/h2,9H,6-7H2,1H3
|
LOLVZOWTQLFSSK-UHFFFAOYSA-N
|
[C][O][N][C][=C][Branch1][C][O][C][Branch1][C][N][=C][Ring1][#Branch1][N]
|
CON1C=C(O)C(N)=C1N
|
c1cc[nH]c1
|
C5H9N3O2
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAIAAAAAAAAEAAAAAAEIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAIAAAAAAAgAAAAAAAAAAAACAAAAAAAAAAIAEAAAAAAAAAwAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAQAAAAAAAACAAAAAAAAAAAAAAAAAAAAAACEAAAAAAAAAAAAAAAAAAACAAgAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 19 | 10 | 19 | 1 | 1 | 143.070007 | -0.5835 | 86.43 | 0.490377 | 5 | 3 | 1 | 0.2 | 8 | 0.00564 | 243.286255 | 0.000638 | 161.469284 | 0.002649 | 3.546762 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H12N2/c1-6-2-3-7(4-6)5-8(9)10/h4H,1-3,5H2,(H3,9,10)
|
HFJGGQXEPPHCII-UHFFFAOYSA-N
|
[N][C][=Branch1][C][=N][C][C][=C][C][=Branch1][C][=C][C][C][Ring1][=Branch1]
|
NC(=N)CC1=CC(=C)CC1
|
C=C1C=CCC1
|
C8H12N2
|
AAAAAAgAAAAAABEAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAACAAAEAAAAAAAAAAAAAAAAAAAAIABAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAQAAAAAEAAAAAAAQAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAABAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAACAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAA==
| 10 | 22 | 10 | 22 | 1 | 0 | 136.100006 | 1.58887 | 49.869999 | 0.439257 | 1 | 2 | 2 | 0.375 | 6 | 0.007994 | 201.303131 | 0.000704 | 79.457634 | 0.002873 | 3.819182 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C10H11N3O3S/c1-10-5(2-14)13-9-7(12-4-17-9)8(10)15-3-6(11)16-10/h2,4-5,8,11,13H,3H2,1H3
|
FUWYWQBPLAOKDN-UHFFFAOYSA-N
|
[C][C][O][C][=Branch1][C][=N][C][O][C][Ring1][#Branch1][C][=C][Branch1][#Branch1][N][C][Ring1][O][C][=O][S][C][=N][Ring1][=Branch2]
|
CC12OC(=N)COC1C1=C(NC2C=O)SC=N1
|
N=C1COC2c3ncsc3NCC2O1
|
C10H11N3O3S
|
AAAAAAQABAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAEAAAAAAAAAAAAJAAAAAAAAAAAAAAAAAAAAAAAAAKAAAAABAEACABAAAAAAAAAAAAIAAAAAAQAAAAAAAAAAAAAAAAAAEAAAAAAAAAAACCQEAgAAAAAEgAAIAgAAARAAgEAAAAAAAAAAQAAAAAAAAAABAQAAAAAAAAAAAAAABAAAAAAAAAAABAAAAAAAAAAAAAAEAAAgAAAAAEAAAAAAAAAAQAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAEAAFAAAAgAAAAAAAAAAAAAAAA==
| 17 | 28 | 19 | 30 | 3 | 1 | 253.050003 | 0.95997 | 84.300003 | 0.728151 | 7 | 2 | 1 | 0.5 | 14 | 0.082565 | 488.895599 | 0.001076 | 289.93808 | 0.006966 | 5.466403 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C10H14N2O2S/c1-9-4-6-10(7-5-9)15(13,14)11-8-12(2)3/h4-8H,1-3H3
|
AWICAOQZHLERQF-UHFFFAOYSA-N
|
[C][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][=C][N][Branch1][C][C][C][C][=C][Ring1][=C]
|
Cc1ccc(S(=O)(=O)N=CN(C)C)cc1
|
c1ccccc1
|
C10H14N2O2S
|
AAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAIAAAAAIAAAAAAAAAAAAgAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAABABAAIIAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAIAAAAAAAAgBgAAAAIAAgAAAAAAAAgAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAABAAAAAAAAAAACAAAAAAAAAAgAAAAAAAQAAAAAAAAAAAAAAAAAAAA==
| 15 | 29 | 15 | 29 | 1 | 1 | 226.080002 | 1.27362 | 49.740002 | 0.575878 | 2 | 0 | 3 | 0.3 | 12 | 0.337063 | 446.815674 | 0.001063 | 166.957626 | 0.004525 | 2.259813 |
N,N-dimethyl-N'-(4-methylphenyl)sulfonylmethanimidamide;N,N-dimethyl-N'-(4-methylphenyl)sulfonyl-formamidine;N,N-dimethyl-N'-(4-methylphenyl)sulfonylformamidine;N,N-dimethyl-N'-(4-methylphenyl)sulfonyl-methanimidamide;SR-01000634569-1;Oprea1_359200;Maybridge1_004102;AE-018/31858041;N-[(e)-(dimethylamino)methylidene]-4-methylbenzenesulfonamide;MLS000698987;N-[(dimethylamino)methylene]-4-methylbenzenesulfonamide;SMR000230426;ZINC04114514
|
N,N-dimethyl-N'-(4-methylphenyl)sulfonylmethanimidamide
|
NIST_Full
| 0train
|
||||
InChI=1S/C11H13N5/c1-6-3-10(2)5-11(6,16-10)9-8-7(13-15-9)4-12-14-8/h3-4,16H,5H2,1-2H3,(H,12,14)(H,13,15)
|
NXRSPHADWQXOTJ-UHFFFAOYSA-N
|
[C][C][=C][C][Branch1][C][C][C][C][Ring1][=Branch1][Branch1][Ring2][N][Ring1][Branch1][C][=N][N][C][=C][Ring1][Branch1][N][N][=C][Ring1][Branch1]
|
CC1=CC2(C)CC1(N2)C1=NNC2=C1NN=C2
|
C1=CC2(c3n[nH]c4cn[nH]c34)CC1N2
|
C11H13N5
|
AAAAAAAAAAAgBAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAEAAAAAAAEAAAAAAAQABAAAAAABAAAAEABAAAAAAIAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEABgAAAAAAAAAAAAAAAAAAAEgAAAAAAAAQBAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAIAAAAACEAAAAAAAAAAEAAAAAAAAAAAAAAAAAABAEAAAAAAAAAIAAAAAAAAAAAAIAAggAAAAAAAAEAAAAAAAAABAAAAAAAA==
| 16 | 29 | 19 | 32 | 5 | 2 | 215.119995 | 1.1932 | 69.389999 | 0.625811 | 3 | 3 | 1 | 0.454545 | 11 | 1.621491 | 611.140808 | 0.001292 | 232.96788 | 0.006616 | 5.519608 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C7H16N2O/c1-3-6(8)7(4-9-7)5(2)10/h5-6,9-10H,3-4,8H2,1-2H3
|
AVONBHKWYARLQY-UHFFFAOYSA-N
|
[C][C][C][Branch1][C][N][C][Branch1][Branch1][C][N][Ring1][Ring1][C][Branch1][C][C][O]
|
CCC(N)C1(CN1)C(C)O
|
C1CN1
|
C7H16N2O
|
AgAAAAAAAAAAAAEAAAAAAAAAAACAAAAAAAAAAQgAAAAAAAAIQAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAEAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAEgAAAAAAAAQAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAABAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAABAQAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 26 | 10 | 26 | 1 | 0 | 144.130005 | -0.5535 | 68.190002 | 0.465319 | 3 | 3 | 3 | 1 | 5 | 0.007774 | 120.774513 | 0.000703 | 120.12104 | 0.002663 | 4.613454 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C6H5NO3/c1-3-4-2-5(8)7(4)6(9)10-3/h2H2,1H3
|
RMSWYYRRDBVWHX-UHFFFAOYSA-N
|
[C][C][=C][C][C][=Branch1][C][=O][N][Ring1][Branch1][C][=Branch1][C][=O][O][Ring1][=Branch2]
|
CC1=C2CC(=O)N2C(=O)O1
|
O=C1Cc2coc(=O)n21
|
C6H5NO3
|
AAAAAAAAAAAAAIAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAEAAAAAAAAAAAAAAAAAAAAAwAAAAAAIAAAAAAAAAAAAAECAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAEAAAAQAAACAAAAAAAAAAAAAAAAAAABAAAAAAQAAAAAAAAAAAAAAAAAAAAACAEAAAAAAQAAAAAAAAAAAAAAAAAAAEAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAA==
| 10 | 15 | 11 | 16 | 2 | 1 | 139.029999 | -0.05398 | 52.209999 | 0.505809 | 4 | 0 | 0 | 0.333333 | 9 | 0.005477 | 357.560089 | 0.000684 | 160.678543 | 0.002868 | 3.464018 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h13,15H,3-12,14,16-18H2,1-2H3/b15-13+
|
VBDYOHYDAONYJK-FYWRMAATSA-N
|
[C][C][C][C][C][C][/C][=C][/C][C][C][C][C][C][C][C][C][C]
|
CCCCCC/C=C/CCCCCCCCCC
|
C18H36
|
AAAAAAAAAAAAAAEAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAIAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAgAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAA==
| 18 | 54 | 17 | 53 | 0 | 0 | 252.279999 | 7.0438 | 0 | 0.229513 | 0 | 0 | 14 | 0.888889 | 6 | 0.413023 | 157.421249 | 0.001159 | 102.339851 | 0.008301 | 1.775708 |
7206-23-7
|
(E)-octadec-7-ene;7206-23-7;(7E)-7-Octadecene;E-7-Octadecene;(7E)-octadec-7-ene;(E)-7-octadecene;(E)-octadec-7-ene;CHEBI:46697;trans-7-octadecene;trans-octadec-7-ene
|
(E)-octadec-7-ene
|
NIST_Full
| 0train
|
||||
InChI=1S/C5H13N3O2/c1-4(9)3-7-5(6-2)8-10/h4,9-10H,3H2,1-2H3,(H2,6,7,8)
|
FRCQCGLABMTRPE-UHFFFAOYSA-N
|
[C][N][C][Branch1][Branch2][N][C][C][Branch1][C][C][O][=N][O]
|
CNC(NCC(C)O)=NO
|
C5H13N3O2
|
AgAAAAAAAAAAAAEIAAAAAAAAAAAAAAAAIAAAAAgAAAAAAAAIAAAAAAAAgAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAAAAAAIAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAACAAQEAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAA==
| 10 | 23 | 9 | 22 | 0 | 0 | 147.100006 | -1.0786 | 76.879997 | 0.173363 | 3 | 4 | 2 | 0.8 | 8 | 0.004009 | 113.460693 | 0.000685 | 122.696465 | 0.002611 | 3.635968 |
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C4H4O2/c1-5-3-4-6-2/h1-2H,3H2
|
MGLPDCONGTUKMF-UHFFFAOYSA-N
|
[CH1-1][=O+1][CH0][C][O+1][=CH1-1]
|
[CH-]=[O+][C]C[O+]=[CH-]
|
C4H4O2
|
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAIAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAQAAAAACAAAAAAAAAAAAAAAAAQAAAAAAAAIAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 6 | 10 | 5 | 9 | 0 | 0 | 84.019997 | -0.42441 | 22.6 | 0.191636 | 0 | 0 | 3 | 0.25 | 4 | 0.407693 | 41.509773 | 0.00078 | 69.359398 | 0.001438 | 6.437953 |
RAD-6
| 0train
|
|||||||
InChI=1S/C6H7N3O/c1-5-6(2-3-10)4-7-9-8-5/h3-4H,2H2,1H3
|
AZJPNJTZEQNGDP-UHFFFAOYSA-N
|
[C][C][=N][N][=N][C][=C][Ring1][=Branch1][C][C][=O]
|
CC1=NN=NC=C1CC=O
|
c1cnnnc1
|
C6H7N3O
|
AAAAAAAAAAAAAAEQAAAAAAAAAAAAAAAEAAgAAAAAAAAAAAACAAAAAAAAAAAAAAAEAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAIAABAAAIABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAQAAAAABAAAgBAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAIAAAABAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAABAAAAAAAAAAA==
| 10 | 17 | 10 | 17 | 1 | 1 | 137.059998 | -0.07858 | 55.740002 | 0.534862 | 4 | 0 | 2 | 0.333333 | 8 | 0.005282 | 236.189468 | 0.000706 | 113.068909 | 0.002799 | 3.446916 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C11H14ClNO3/c1-6(14)5-7(2)16-9-4-3-8(12)11(15)10(9)13/h3-4,7,15H,5,13H2,1-2H3
|
YPZSRKSXRCLVDQ-UHFFFAOYSA-N
|
[C][C][Branch1][#Branch1][C][C][Branch1][C][C][=O][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][O][=C][Ring1][Branch2][N]
|
CC(CC(C)=O)OC1=CC=C(Cl)C(O)=C1N
|
c1ccccc1
|
C11H14ClNO3
|
AgAAAAAAAAAAAAFAAAAAAAAAAAABAAAAQAQAAAAAAAAAAAgIAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAABAAFAACAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAwAAAAAgAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAEAAQAAAAAAAAAABAAAAAAAAAAAEACAAAAAAAAAAAAAUAAAAAAAAAEAAAAAAAAAAAACAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAgAAAAAgAAAAAAAABAAAAAAAAAAAAA==
| 16 | 30 | 16 | 30 | 1 | 1 | 243.070007 | 2.3742 | 72.550003 | 0.629095 | 4 | 2 | 4 | 0.363636 | 11 | 0.327331 | 406.461304 | 0.000996 | 202.787888 | 0.006026 | 3.113776 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C11H21BrO2/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1-10H2,(H,13,14)
|
IUDGNRWYNOEIKF-UHFFFAOYSA-N
|
[O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][Br]
|
O=C(O)CCCCCCCCCCBr
|
C11H21BrO2
|
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAEAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAIAAAAAAAAAAAAAAAAAAAAAIAIAAAAAAAAAAAAAAAAACgAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAIAgAAAAAAAAAAAAAAAAAAAAAA==
| 14 | 35 | 13 | 34 | 0 | 0 | 264.070007 | 3.9768 | 37.299999 | 0.478931 | 1 | 1 | 10 | 0.909091 |
##TITLE=11-Bromoundecanoic acid
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=Japan AIST/NIMC Database- Spectrum MS-NW-4480
##OWNER=NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
##CAS REGISTRY NO=2834-05-1
##$NIST MASS SPEC NO=232520
##MOLFORM=C11 H21 Br O2
##MW=264
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=14
##LASTX=267
##FIRSTY=70
##MAXX=267
##MINX=14
##MAXY=9999
##MINY=10
##NPOINTS=185
##PEAK TABLE=(XY..XY)
14,70 15,80 16,10 17,60
18,219 26,109 27,1879 28,99
29,2059 30,70 31,159 32,60
37,10 38,50 39,1429 40,269
41,5599 42,1019 43,2429 44,99
45,659 46,20 47,20 50,40
51,119 52,60 53,509 54,579
55,6429 56,869 57,1789 58,109
59,439 60,9999 61,1229 62,80
63,50 64,30 65,99 66,60
67,779 68,759 69,4609 70,569
71,749 72,50 73,8559 74,669
75,70 76,10 77,99 78,40
79,179 80,109 81,709 82,659
83,2749 84,759 85,249 86,60
87,959 88,99 89,30 90,10
91,139 92,60 93,119 94,99
95,459 96,499 97,959 98,539
99,129 100,159 101,549 102,129
103,30 104,10 105,40 106,20
107,189 108,40 109,209 110,159
111,339 112,99 113,70 114,169
115,679 116,119 117,30 118,10
119,40 120,20 121,80 122,159
123,209 124,339 125,639 126,70
127,90 128,50 129,999 130,90
131,20 133,30 134,10 135,339
136,70 137,289 138,99 139,229
140,30 141,70 142,20 143,90
144,30 147,20 148,249 149,319
150,249 151,249 152,20 153,10
154,10 155,109 156,50 157,50
158,20 160,10 161,10 162,139
163,169 164,149 165,169 166,139
167,669 168,90 169,10 170,10
171,239 172,259 173,30 174,10
175,20 176,30 177,20 178,50
179,30 180,10 181,30 182,10
183,10 184,40 185,2289 186,289
187,30 193,20 195,20 202,109
203,20 204,299 205,379 206,239
207,389 208,40 209,40 212,40
221,309 222,30 223,309 224,30
227,10 228,20 230,20 235,90
236,20 237,90 238,10 247,30
249,30 264,129 265,20 266,119
267,20
##END=
| 7 | 0.01601 | 137.249222 | 0.000967 | 99.954559 | 0.004945 | 1.903278 |
2834-05-1
|
11-Bromoundecanoic acid;2834-05-1;B82804_ALDRICH;11-Bromodecanoic acid;EINECS 220-602-9;NSC 14781;11-Bromoundecanoic acid;NSC14781;Undecanoic acid, 11-bromo-;STOCK2S-71583;165816_ALDRICH;11-bromo-undecanoic acid;LMFA01090005
|
11-Bromoundecanoic acid
|
NIST_Full
| 0train
|
|||
InChI=1S/C8H14N2/c1-4-7(3)8(9,5-2)6-10-7/h1,10H,5-6,9H2,2-3H3
|
RPXLBSOROHZYEA-UHFFFAOYSA-N
|
[C][C][C][Branch1][C][N][C][N][C][Ring1][Branch1][Branch1][C][C][C][#C]
|
CCC1(N)CNC1(C)C#C
|
C1CNC1
|
C8H14N2
|
AAAAAAAAAAAAAAEAAAAAAAAAAAgAAAAIAAAAAAAAAAAAABAAQAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgCEAAAAABAEAAAAAAAAAAAAAAEgAAACAAAAQAAAAAAAAIAAAAAAAAAAAAAAAABAAAAAAAAAAAgAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAACAA==
| 10 | 24 | 10 | 24 | 1 | 0 | 138.119995 | 0.089 | 38.049999 | 0.503876 | 2 | 2 | 1 | 0.75 | 6 | 0.009676 | 178.186844 | 0.00063 | 115.516533 | 0.002649 | 5.13117 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C6H10N2O2/c1-2-7-6(9)10-4-5-3-8-5/h2,5,8H,1,3-4H2,(H,7,9)
|
QWVZMZREZCOKMG-UHFFFAOYSA-N
|
[C][=C][N][C][=Branch1][C][=O][O][C][C][C][N][Ring1][Ring1]
|
C=CNC(=O)OCC1CN1
|
C1CN1
|
C6H10N2O2
|
AAAAAAAAAAAAAQEAAAAAAAAACAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAQAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAADAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAEAAAAAAgAAAAAAAAAAAABAAQAAAEAAQAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAACAAAAAAAAIAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAIAAAQBAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 20 | 10 | 20 | 1 | 0 | 142.070007 | -0.1721 | 60.27 | 0.537583 | 3 | 2 | 3 | 0.5 | 8 | 0.005021 | 151.826813 | 0.000693 | 147.274673 | 0.002851 | 3.781639 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H13N3/c1-6-4-9-7(8-2)10(3)5-6/h5H,4H2,1-3H3,(H,8,9)
|
WNGKORLCSKQFPQ-UHFFFAOYSA-N
|
[C][N][=C][N][C][C][Branch1][C][C][=C][N][Ring1][#Branch1][C]
|
CN=C1NCC(C)=CN1C
|
N=C1NC=CCN1
|
C7H13N3
|
AAAAAAAAAAAAAAAAAAAAAAAEAAAAIAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAARAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAEAAAAAAAgAAAAAAAAAAAAECAgAAAAAAAAAAAAAAAAAAAAgAAAAAAAAQAAAACAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAEAgAAAACAAAAAAAAAAAgAAAAAAAAAAA==
| 10 | 23 | 10 | 23 | 1 | 0 | 139.110001 | 0.411 | 27.629999 | 0.526142 | 1 | 1 | 0 | 0.571429 | 8 | 0.005266 | 181.290237 | 0.000693 | 124.696465 | 0.002742 | 4.325731 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C9H13N/c1-3-7-4-6-5-9(7,2)8(6)10/h1,6-8H,4-5,10H2,2H3
|
WQSCDGCVGORKBJ-UHFFFAOYSA-N
|
[C][C][C][C][Branch1][#Branch1][C][C][Ring1][Branch1][C][#C][C][Ring1][Branch2][N]
|
CC12CC(CC1C#C)C2N
|
C1CC2CC1C2
|
C9H13N
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAIBAAAQAAAAAAAAhAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAACEAAAAAAAEAAAAAAAAgAAAAAEgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAABCAQAAAAAAAAAAAAAAAAAAAAAAQAAAAAACAAAAAAAAAACAAAAAAACAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 23 | 11 | 24 | 3 | 0 | 135.100006 | 0.993 | 26.02 | 0.492472 | 1 | 1 | 0 | 0.777778 | 6 | 0.033577 | 203.264038 | 0.0008 | 85.663406 | 0.00278 | 6.014139 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H13N3/c1-3-6-4-9-10(2)5-7(6)8/h4H,3,5,8H2,1-2H3
|
ZJJZJGFTAAABPJ-UHFFFAOYSA-N
|
[C][C][C][=C][Branch1][C][N][C][N][Branch1][C][C][N][=C][Ring1][Branch2]
|
CCC1=C(N)CN(C)N=C1
|
C1=CCNN=C1
|
C7H13N3
|
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAQAAAAAAAAAAAAAAEAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAACAAAAECAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAGAAAIQAAAAAAAAAAAAAAAAAAAAAAAgBAAAAAAABAAAAAAAAAAAAACAAAAAgAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAACAAAAAAAAAAAAAAgAAAAAAAAAABAAAAAAAAAAAAAAAAA==
| 10 | 23 | 10 | 23 | 1 | 0 | 139.110001 | 0.5404 | 41.619999 | 0.575776 | 3 | 1 | 1 | 0.571429 | 9 | 0.71675 | 181.290237 | 0.000824 | 118.052612 | 0.002856 | 4.002833 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H16N2/c1-2-7-8(6-9)4-3-5-10(7)8/h7H,2-6,9H2,1H3
|
GMPZYHZVGXXSDB-UHFFFAOYSA-N
|
[C][C][C][N][C][C][C][C][Ring1][=Branch1][Ring1][Branch1][C][N]
|
CCC1N2CCCC12CN
|
C1CC2CN2C1
|
C8H16N2
|
AAAAAAAAAAAAAAEAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAQAAAAAAAAAAAAAAAAAAECAAAAAAAAgAAAAAAgQAAAAEgAAAAAAAAAAAAAAgAQIAAAAAAAAAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAEAABAABAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAA==
| 10 | 26 | 11 | 27 | 2 | 0 | 140.130005 | 0.5719 | 29.030001 | 0.568146 | 2 | 1 | 2 | 1 | 5 | 0.017837 | 140.193024 | 0.000666 | 125.594978 | 0.002774 | 4.447734 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C5H5N3O2/c1-4-8(2-6)5(9)7-3-10-4/h2-3,6H,1H2
|
JJPDQXVMYJKETA-UHFFFAOYSA-N
|
[C][=C][O][C][=N][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=N]
|
C=C1OC=NC(=O)N1C=N
|
C=C1NC(=O)N=CO1
|
C5H5N3O2
|
AAAAAAgAAAAAACAAAAAAAAAAAgAAAAAAAgAAAAAAAAAAAAAAAAAABAAAAAAAAAAEAAAAAAACAAAAAAAAAAAAAQAAAAAAAQAAAAAAAACAAAAABAEAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABgAAAAAAAAAABAAAAAAAAAAAAAAAACAACAAAEAAAAAAAAAAAQAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAgAAAAAAAAA==
| 10 | 15 | 10 | 15 | 1 | 0 | 139.039993 | 0.54517 | 65.75 | 0.425359 | 3 | 1 | 1 | 0 | 9 | 0.355727 | 220.932953 | 0.000844 | 178.072159 | 0.002757 | 4.958475 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C5H12N2O/c6-1-3-4(2-8)5(3)7/h3-5,8H,1-2,6-7H2
|
KWVZKYIRPLIVMU-UHFFFAOYSA-N
|
[N][C][C][C][Branch1][C][N][C][Ring1][Ring2][C][O]
|
NCC1C(N)C1CO
|
C1CC1
|
C5H12N2O
|
AAABAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAABAIAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAgAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAA==
| 8 | 20 | 8 | 20 | 1 | 0 | 116.089996 | -1.4893 | 72.269997 | 0.411363 | 3 | 3 | 2 | 1 | 5 | 0.005261 | 76.497856 | 0.000602 | 77.892227 | 0.001965 | 4.457126 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C12H22N2O2/c1-3-9(4-2)7-10-12(14-10)5-6-16-11(12)8-13-15/h8-11,14-15H,3-7H2,1-2H3
|
RDTKRSQCZQYMIQ-UHFFFAOYSA-N
|
[C][C][C][Branch1][Ring1][C][C][C][C][N][C][Ring1][Ring1][C][C][O][C][Ring1][Branch1][C][=N][O]
|
CCC(CC)CC1NC11CCOC1C=NO
|
C1CC2(CN2)CO1
|
C12H22N2O2
|
AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAQAAAAAAAgAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAABAAAAAYAAAIAAEAAAAAIQAAAAAAIAAAAAAAAAAAEAAAEAAAAAAAAAAAAgAAAAAEgEAAAAAAAQAAAAAAAQAAAAAAAAEAAAAACAAAAAAAABAAAgAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAEAAAAAAAAEAAAAAAAAAAAAAAAAAAAIIAAAAAAAAAAIAAACAAAAAACAAAAAAAAAAAAA==
| 16 | 38 | 17 | 39 | 2 | 0 | 226.169998 | 1.7722 | 63.759998 | 0.324873 | 4 | 2 | 5 | 0.916667 | 10 | 0.255808 | 265.744385 | 0.001034 | 184.768158 | 0.005625 | 5.404885 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C6H6N2OS/c7-6-5-4(2-10-6)1-8(5)3-9/h2-3H,1,7H2
|
FMOBOOIHLRMVPL-UHFFFAOYSA-N
|
[N][C][=C][N][Branch1][=Branch2][C][C][Ring1][Ring2][=C][S][Ring1][#Branch1][C][=O]
|
NC1=C2N(CC2=CS1)C=O
|
c1scc2c1CN2
|
C6H6N2OS
|
AAAACAAAAAAgABAAAAAAAAAABAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAQAAAAAAAAAAAAAABAAACABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAQgAAAAAAAAAAAAAAAAAAAAAAAAAAMAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAACAAABAAAAAAACAAAAgAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAABAAAAAAAAAAAAAAAAA==
| 10 | 16 | 11 | 17 | 2 | 1 | 154.020004 | 0.8067 | 46.330002 | 0.608194 | 3 | 1 | 1 | 0.166667 | 8 | 0.50648 | 267.775238 | 0.000837 | 155.104752 | 0.002882 | 3.919317 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H13NO2/c1-6(2)8-7(9)4-3-5-10-8/h6H,3-5H2,1-2H3
|
YHYRZPAYRIWORY-UHFFFAOYSA-N
|
[C][C][Branch1][C][C][N][O][C][C][C][C][Ring1][=Branch1][=O]
|
CC(C)N1OCCCC1=O
|
O=C1CCCON1
|
C7H13NO2
|
AgAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAIAAAABAAAAAAAAAAAAAAAAAAAAAAAAEAIACAAAAAAAAAAAAAAAAAAAAAQAAAABAEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAECAAEAAAAAAAAAAAAAQAAAAAgAAAAAAAAAAAAIAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQABAAAAAAAAAAAAAAAAAAACIAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 23 | 10 | 23 | 1 | 0 | 143.089996 | 0.9488 | 29.540001 | 0.546585 | 2 | 0 | 1 | 0.857143 | 8 | 0.005387 | 133.567795 | 0.00063 | 140.181564 | 0.00254 | 3.34968 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H12N2/c8-4-1-3-2-5-6(4)7(3)9-5/h3-7,9H,1-2,8H2
|
JGZOTONHHGECNI-UHFFFAOYSA-N
|
[N][C][C][C][C][C][N][C][Ring1][Branch1][C][Ring1][Branch2][Ring1][Ring2]
|
NC1CC2CC3NC2C13
|
C1CC2C3CC1C2N3
|
C7H12N2
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAACAAAAAAAAAAAAAAAAAIAAAAAAAAAIAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAQAQAAAAAAAAYAAAAAAAAAAAABAAAAAAQAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAEAAAAAAAgAAAAAAAAAAAAAAAAACAAAAAAAAA==
| 9 | 21 | 11 | 23 | 4 | 0 | 124.099998 | -0.3061 | 38.049999 | 0.464809 | 2 | 2 | 0 | 1 | 5 | 0.037726 | 154.995148 | 0.000791 | 105.215782 | 0.002473 | 6.208207 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H8N2O/c1-2-7(5-8)6-9-3-4-10/h1,6,9-10H,3-4H2
|
NJFQXPMKNYNYTE-UHFFFAOYSA-N
|
[O][C][C][N][C][=C][Branch1][Ring1][C][#C][C][#N]
|
OCCNC=C(C#C)C#N
|
C7H8N2O
|
AAAAAAAAAAACAAEAAABAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAACAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAIBABAAAAACAAAAAAAAABAAIgAAAAAAAAAAAAAAAAACAAAAAQAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAIEAAAAAAABAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAA==
| 10 | 18 | 9 | 17 | 0 | 0 | 136.059998 | -0.39102 | 56.049999 | 0.315384 | 3 | 2 | 3 | 0.285714 | 8 | 0.003736 | 178.632095 | 0.000605 | 104.196228 | 0.002643 | 3.92089 |
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/4BrH.W/h4*1H;/q;;;;+4/p-4
|
YXPHMGGSLJFAPL-UHFFFAOYSA-J
|
[Br-1].[Br-1].[Br-1].[Br-1].[W+4]
|
[Br-].[Br-].[Br-].[Br-].[W+4]
|
Br4W
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 5 | 5 | 0 | 0 | 0 | 0 | 499.619995 | -11.9865 | 0 | 0.308386 | 0 | 0 | 0 | 0 | -1 | 0.288068 | 3.60964 | 0.001104 | 0 | 0.001151 | 8.036299 |
14055-81-3
|
tetrabromotungsten;14055-81-3;Tungsten, tetrabromo-;Tungsten tetrabromide
|
tetrabromotungsten
|
NIST_Full
| 0train
|
||||
InChI=1S/C9H14O/c1-3-9-5(2)8(10-9)6-4-7(6)9/h5-8H,3-4H2,1-2H3
|
DLULPBBSWHPVAN-UHFFFAOYSA-N
|
[C][C][C][O][C][Branch1][Branch2][C][C][C][Ring1][=Branch1][Ring1][Ring1][C][Ring1][#Branch1][C]
|
CCC12OC(C3CC13)C2C
|
C1C2OC1C1CC21
|
C9H14O
|
gAAAAAAAAAAAAAEAAEAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAQAEAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAIAAAEAAAAAAAAAAAABAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEkAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQACAAAAAAgAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAACAAAAAAAAAAAAAAABAAA==
| 10 | 24 | 12 | 26 | 4 | 0 | 138.100006 | 1.8198 | 9.23 | 0.536747 | 1 | 0 | 1 | 1 | 5 | 0.062286 | 185.167282 | 0.000799 | 108.114288 | 0.002906 | 5.650414 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C6H9NO2S/c1-5-4-6(7-10-5)9-3-2-8/h4,8H,2-3H2,1H3
|
GODPYQAORRLPRV-UHFFFAOYSA-N
|
[C][C][=C][C][Branch1][Branch1][O][C][C][O][=N][S][Ring1][=Branch2]
|
CC1=CC(OCCO)=NS1
|
c1cnsc1
|
C6H9NO2S
|
ACAAAAAAAAAAAAEAAAAABAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAIAAAAAAAAAEAAAAAAAAAAAAAAACAAAAAAQAAAAAABAAAAAAAAAAAAAAAAAACACAAAAAAgAAAAAgAAAAAIAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAhAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAEBAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAQAAAAAAAAAAA==
| 10 | 19 | 10 | 19 | 1 | 1 | 159.039993 | 0.82262 | 42.349998 | 0.709696 | 4 | 1 | 3 | 0.5 | 8 | 0.004702 | 199.382813 | 0.000683 | 132.611267 | 0.002767 | 3.107794 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C6H8ClN3/c1-4-5(7)3-10(2)6(8)9-4/h3,8H,1-2H3
|
SKUYRRPIXKKGRO-UHFFFAOYSA-N
|
[C][N][C][=C][Branch1][C][Cl][C][Branch1][C][C][=N][C][Ring1][Branch2][=N]
|
CN1C=C(Cl)C(C)=NC1=N
|
N=c1nccc[nH]1
|
C6H8ClN3
|
AAAAAAEAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAEAAAAAAAAAAAAAAEAAAAAAAAAAAAAIAIAAACAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAACAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAABAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAgAAAAEAAAAAAAQAAAAAAAAAAAAgAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAACA==
| 10 | 18 | 10 | 18 | 1 | 1 | 157.039993 | 0.86139 | 41.669998 | 0.596567 | 3 | 1 | 0 | 0.333333 | 9 | 0.005067 | 302.351501 | 0.000682 | 134.615189 | 0.002741 | 3.235517 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H11NO/c1-3-7-6(2)10-5-4-8(7)9/h1,4-8H,9H2,2H3
|
ZUJCVZKWLVZAGF-UHFFFAOYSA-N
|
[C][C][O][C][=C][C][Branch1][C][N][C][Ring1][#Branch1][C][#C]
|
CC1OC=CC(N)C1C#C
|
C1=COCCC1
|
C8H11NO
|
AAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAABAAAAAAAAAAAAAAAEABAAAAAAABAAAAAAAAAAAAAAAAAgAAAAAEAAAAAAQCAAAAAAAAEAAABAAAAgAAAAAAgAACAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 21 | 10 | 21 | 1 | 0 | 137.080002 | 0.4955 | 35.25 | 0.493201 | 2 | 1 | 0 | 0.5 | 8 | 0.004917 | 180.186844 | 0.000655 | 107.852882 | 0.002672 | 5.156142 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C6H11NO3/c1-2-10-5-6(8)3-4-7-9/h4,9H,2-3,5H2,1H3
|
BMQKUIDVKHVKLC-UHFFFAOYSA-N
|
[C][C][O][C][C][=Branch1][C][=O][C][C][=N][O]
|
CCOCC(=O)CC=NO
|
C6H11NO3
|
AAAAAAAAAAAABAEAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAQAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAABAAAAADAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAABAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAgEAgAAAAAAAAAAAAAAAAAQAAAAAAEAAAAAAAAAAAAAAIBAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAARAAAAAAAA==
| 10 | 21 | 9 | 20 | 0 | 0 | 145.070007 | 0.4421 | 58.889999 | 0.346711 | 4 | 1 | 5 | 0.666667 | 7 | 0.339099 | 122.161339 | 0.000776 | 120.460892 | 0.002713 | 3.338485 |
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C8H14O2/c1-7-3-2-4-10-6-8(9)5-7/h2,4,7-9H,3,5-6H2,1H3
|
REQIFDZOLJUMGK-UHFFFAOYSA-N
|
[C][C][C][C][=C][O][C][C][Branch1][C][O][C][Ring1][=Branch2]
|
CC1CC=COCC(O)C1
|
C1=COCCCCC1
|
C8H14O2
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAABAAEBAAAAAAAAAAAEAAAAAAAABAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAQAQAAAAAAAAAAAAAAAAAAIIAAAQACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEEAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAACAAAAAAAAAAAAAAAACAAAA==
| 10 | 24 | 10 | 24 | 1 | 0 | 142.100006 | 1.3075 | 29.459999 | 0.552215 | 2 | 1 | 0 | 0.75 | 7 | 0.005879 | 120.426003 | 0.000662 | 99.28421 | 0.002761 | 4.249592 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C6H7NO3/c1-2-6(4-8,5-9)3-7-10/h2-5,10H,1H2
|
FGYUCOFERJWYJL-UHFFFAOYSA-N
|
[O][N][=C][C][Branch1][Ring1][C][=C][Branch1][Ring1][C][=O][C][=O]
|
ON=CC(C=C)(C=O)C=O
|
C6H7NO3
|
AAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAEAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAFAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAEAAQAAAACAAAAIAAAAAAAAAAAAgAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 17 | 9 | 16 | 0 | 0 | 141.039993 | 0.0166 | 66.730003 | 0.149719 | 4 | 1 | 4 | 0.166667 | 6 | 0.005141 | 152.057312 | 0.000642 | 86.630821 | 0.002116 | 4.50417 |
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C6H10N2O2/c1-5-3-2-4-8(10)6(9)7-5/h2-3,5,10H,4H2,1H3,(H,7,9)
|
BRJQFMGPQFDTNH-UHFFFAOYSA-N
|
[C][C][N][C][=Branch1][C][=O][N][Branch1][C][O][C][C][=C][Ring1][=Branch2]
|
CC1NC(=O)N(O)CC=C1
|
O=C1NCC=CCN1
|
C6H10N2O2
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAABAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAIAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAECAACAAAAAAAAAAAAggAAAAAgAACAAAAAQAAQAAAAAAAAAAAAAAAAAAAAAAAAAAACAAACAAAAAAABAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAQAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAEAAEAAAgAAA==
| 10 | 20 | 10 | 20 | 1 | 0 | 142.070007 | 0.3455 | 52.57 | 0.378396 | 2 | 2 | 0 | 0.5 | 8 | 0.561392 | 176.586624 | 0.000908 | 146.97905 | 0.002707 | 4.153696 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C6H9N3S/c7-5(4-1-2-4)6-9-8-3-10-6/h3-5H,1-2,7H2
|
WOKSVUXFKNSFHZ-UHFFFAOYSA-N
|
[N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=N][N][=C][S][Ring1][Branch1]
|
NC(C1CC1)C1=NN=CS1
|
c1nnc(CC2CC2)s1
|
C6H9N3S
|
AgAAAAAAAAAAAAAAAAAAAAAAAACgAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAACAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAAAAAAgAAEAAAAAAABAIAAAAAQAAAAAAAAAAAAAAIAAAIAAAAAAAABAAAACAgAAAAAAAAABAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAgAAAAAAAAAAAAAAAAQAAAAAAAAAAA==
| 10 | 19 | 11 | 20 | 2 | 1 | 155.050003 | 0.9479 | 51.799999 | 0.691365 | 4 | 1 | 2 | 0.666667 | 8 | 0.006217 | 204.777328 | 0.000718 | 123.408752 | 0.002636 | 3.601015 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C9H17N/c1-4-6-8(3)9(10)7-5-2/h4-6,8-9H,2,7,10H2,1,3H3
|
BMEIWZJRHLOKJS-UHFFFAOYSA-N
|
[C][C][=C][C][Branch1][C][C][C][Branch1][C][N][C][C][=C]
|
CC=CC(C)C(N)CC=C
|
C9H17N
|
AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAEAAAAAAAAEgAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAQAAgAAAAEAAAAAAAAAIAAIAQAAAAAAAAAAAAAIAAAAAAABAAAAAABAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 27 | 9 | 26 | 0 | 0 | 139.139999 | 2.102 | 26.02 | 0.592966 | 1 | 1 | 4 | 0.555556 | 6 | 0.005189 | 115.896675 | 0.000622 | 71.418297 | 0.002618 | 4.168564 |
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C8H13NO/c1-10-8(6-9)5-4-7-2-3-7/h7-8H,2-5H2,1H3
|
KOWTUUQCGXJBQA-UHFFFAOYSA-N
|
[C][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][Ring1][C][#N]
|
COC(CCC1CC1)C#N
|
C1CC1
|
C8H13NO
|
AgAAIAAAAAAAAAEAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAABACAAAAAAAAIIAAAAABAAAAAAAABAgAAAAAAAAAAAECAAAAAAAAAAAAAIAgAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAgAAAAgABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAA==
| 10 | 23 | 10 | 23 | 1 | 0 | 139.100006 | 1.71518 | 33.02 | 0.593696 | 2 | 0 | 4 | 0.875 | 7 | 0.006307 | 134.683243 | 0.000653 | 88.833328 | 0.002544 | 3.458403 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H8O2/c1-6-4-8-7(5-10-6)2-3-9-8/h2-3,5,8H,1,4H2
|
PZSLXIHFGALAOL-UHFFFAOYSA-N
|
[C][=C][C][C][O][C][=C][C][Ring1][Branch1][=C][O][Ring1][=Branch2]
|
C=C1CC2OC=CC2=CO1
|
C=C1CC2OC=CC2=CO1
|
C8H8O2
|
AAAAAAgAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAABAAAAABAAAAAAAAAEAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAQAAAAAAAAAQAAAAAAAAAAAgABAABAAAIAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAABgAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAgAAAAAAIAA==
| 10 | 18 | 11 | 19 | 2 | 0 | 136.050003 | 1.7168 | 18.459999 | 0.50442 | 2 | 0 | 0 | 0.25 | 6 | 0.018309 | 225.412094 | 0.000779 | 123.869179 | 0.002843 | 4.957544 |
GDB10_2.2M_Full
| 0train
|
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