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stringclasses 42
values | meta_reference
stringclasses 21
values | split
class label 1
class |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
InChI=1S/C7H10N2O/c8-2-7-4-1-6(9-7)5(4)3-10/h4-7,9-10H,1,3H2
|
KWFOIZOTRXMLGD-UHFFFAOYSA-N
|
[O][C][C][C][C][C][Ring1][Ring2][C][Branch1][Ring2][N][Ring1][Branch1][C][#N]
|
OCC1C2CC1C(N2)C#N
|
C1NC2CC1C2
|
C7H10N2O
|
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAABAAAAAAAAAAAAAAAAAAAAAABAAAAAACAABABAAAAAAAAAAAAAAABAAIAAAAAAAAAABAAAAAAAAEAAAAAAAIAAIAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAQAAAAAAAAAAAAAAAAAAAQAAACAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQACAAAAAAAAAAAAAAACAAA==
| 10 | 20 | 11 | 21 | 3 | 0 | 138.080002 | -0.52122 | 56.049999 | 0.512272 | 3 | 2 | 1 | 0.857143 | 7 | 0.012335 | 186.535355 | 0.00069 | 124.800743 | 0.00289 | 5.792452 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C11H21N5O/c1-10(14)9(17)8-7(15-2-3-16-8)4-11(10,5-12)6-13/h7-9,15-17H,2-5,12,14H2,1H3
|
YNOAFIFIZRIEJE-UHFFFAOYSA-N
|
[C][C][Branch1][C][N][C][Branch1][C][O][C][N][C][C][N][C][Ring1][=Branch1][C][C][Ring1][N][Branch1][Ring1][C][N][C][#N]
|
CC1(N)C(O)C2NCCNC2CC1(CN)C#N
|
C1CCC2NCCNC2C1
|
C11H21N5O
|
AAAAAAAAAAAAAAECAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAEAAAACAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAhAAAAAAAAAAAAAAAAABQAIAAAAAAAAAAAAAAQAAAAEAAAAAAAAAgAAAAAAgAAAAAEgAAAAAAAAQAAAAAAAAIAAAAAAAEAAAAAAIABAQAAAAAAAAAAAAAABABAAAAAAAAAQAAAAAAAAAIEAAAgQAAEAAACAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAA==
| 17 | 38 | 18 | 39 | 2 | 0 | 239.169998 | -2.13292 | 120.120003 | 0.356281 | 6 | 5 | 1 | 0.909091 | 10 | 1.87537 | 339.243713 | 0.001156 | 217.376175 | 0.006706 | 5.256542 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C6H9N3O/c1-4-9-5(7)6(2-8-6)3-10-4/h8H,1-3H2,(H2,7,9)
|
WLJMAJNYMYVJLJ-UHFFFAOYSA-N
|
[C][=C][N][C][=Branch1][C][=N][C][Branch1][Branch1][C][N][Ring1][Ring1][C][O][Ring1][=Branch2]
|
C=C1NC(=N)C2(CN2)CO1
|
C=C1NC(=N)C2(CN2)CO1
|
C6H9N3O
|
AAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIIAAAAAAAAAAAQAAAAABAAAAAAAAACAAAAAAAEAAAAAAAQiAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAQAAAAAAAAAAAAAQAAAAQAAAAAAAAAAAABAAAAAAABAABAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 19 | 11 | 20 | 2 | 0 | 139.070007 | -0.60333 | 67.050003 | 0.392342 | 3 | 3 | 0 | 0.5 | 8 | 0.006734 | 207.038467 | 0.000707 | 166.559128 | 0.00285 | 5.527301 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C13H19N3S/c1-4-8-7-10-11(9(8)5-6-14)16-12(17-10)13(2,3)15/h1,8-9H,5-7,14-15H2,2-3H3
|
PMMHRFHWTUBXJI-UHFFFAOYSA-N
|
[C][C][Branch1][C][C][Branch1][C][N][C][=N][C][=C][Branch1][=N][C][C][Branch1][Ring1][C][#C][C][Ring1][#Branch1][C][C][N][S][Ring1][=N]
|
CC(C)(N)C1=NC2=C(CC(C#C)C2CCN)S1
|
c1nc2c(s1)CCC2
|
C13H19N3S
|
AAAAAAAEAAAAAAEAAAAEAABAAAAEAAAAAAAAAIAAAAAAAAAAAAAAAAAAAIAAAAAEAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAACEAAAAAAAEAgAAAAAAgAAAAAQgAAAAAAAAAAAgAAAAAIAAAAAAAgAAAAAAAAAAAAgAIAAAAAAAAAABAAABAgAAAAAAAAAAAAAQAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAEIBgAAAAACAAAAAAAAAAAAAAAAAAAAAACAAAA==
| 17 | 36 | 18 | 37 | 2 | 1 | 249.130005 | 1.5748 | 64.93 | 0.799289 | 4 | 2 | 3 | 0.615385 | 12 | 0.361433 | 450.210114 | 0.001097 | 189.670166 | 0.006656 | 4.600497 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C10H14N6O/c1-5-3-7(13-4-5)16(10(12)17)8-6(2)14-9(11)15-8/h3-4,13H,1-2H3,(H2,12,17)(H3,11,14,15)
|
VMTHGFLWKSRVOH-UHFFFAOYSA-N
|
[C][C][=C][N][C][=Branch1][Ring2][=C][Ring1][Branch1][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Branch1][C][C][N][=C][Branch1][C][N][N][Ring1][#Branch1]
|
CC1=CNC(=C1)N(C(N)=O)C1=C(C)N=C(N)N1
|
c1c[nH]c(Nc2cnc[nH]2)c1
|
C10H14N6O
|
AAAAAAAAAAAAAAAQQAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAEEAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAAACAAgAAAAAAAAAABAAAAMAAAAAAAAAAAAgCACAAIAAAAAAAIAAAAAAAAAAAAAAAAgAAAAAAAAQAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAABAAAAAAAAAAAAACAAAAAAAACAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAABEAAACAAAAAAAAAACAAAAAgAAAggAAAAQgAAAgAAAAAAAAAAAAAAAAAA==
| 17 | 31 | 18 | 32 | 2 | 2 | 234.119995 | 1.15364 | 116.82 | 0.623954 | 3 | 4 | 2 | 0.2 | 9 | 0.602307 | 604.339844 | 0.001248 | 253.203461 | 0.006807 | 3.714488 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C10H15N3O3S/c1-2-6-3-7-10-8(4-16-6)12-17(14,15)9(10)13(10)5-11-7/h5-9,12H,2-4H2,1H3
|
JUPRCRLDDQWCEM-UHFFFAOYSA-N
|
[C][C][C][C][C][N][=C][N][C][C][Ring1][=Branch1][Ring1][Ring1][C][Branch1][Branch1][C][O][Ring1][O][N][S][Ring1][#Branch1][=Branch1][C][=O][=O]
|
CCC1CC2N=CN3C4C23C(CO1)NS4(=O)=O
|
O=S1(=O)NC2COCCC3N=CN4C1C324
|
C10H15N3O3S
|
AEAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAIAAAAAAAgAAAQAAQAAAAAAAAAAEAAAEAAAAEAAAAAAAACAIAAAAAAAAAAAEAAAAAAAAAAAAAAAARAEAAAAAAAAAAAAAAAAAAAAAAAQgAAAAAAAgAAAAAAAAAECAAAAAAAAAgAAAAQgAAAAAEgAAAAAAAAQAAAAAAAAAAAAAAAAAAIAAAgABAAAQAAAAAAAAAAAAAACAAAAAAAAAAEAAAAACAAAAAAAAAAAAAAAAQAAAIAAAAAAAAAAAAAAAIAAAAAAAAAAAAAQAAAAAAAAAAAAAAgAAAACACAAAAAAAAIAAAAAAAAAAAg==
| 17 | 32 | 20 | 35 | 4 | 0 | 257.079987 | -0.7221 | 70.769997 | 0.629239 | 5 | 1 | 1 | 0.9 | 13 | 0.861258 | 504.925507 | 0.001129 | 311.683197 | 0.006963 | 6.207869 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C7H9N3/c1-3-7(4-5-8)6-10-9-2/h3-4,10H,1-2,6H2
|
YRKZAZCQSRLUNA-UHFFFAOYSA-N
|
[C][=C][C][Branch1][Branch1][C][N][N][=C][=C][C][#N]
|
C=CC(CNN=C)=CC#N
|
C7H9N3
|
AAAAAAAAAAAAAIEAAAAAAAEAACAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAABABAAAAAIAAAAAAAAABAAIAAAAAAAAAAAAEAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAQBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAABABAAAABAAQAAAAAAAAAAAAAAABAAAAAAAAAAEAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 19 | 9 | 18 | 0 | 0 | 135.080002 | 0.82758 | 48.18 | 0.268415 | 3 | 1 | 4 | 0.142857 | 7 | 0.004601 | 185.518127 | 0.000683 | 100.068909 | 0.002687 | 4.618813 |
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C13H18N2O/c1-2-8-4-9(10-6-15-10)5-14-11-7-16-12(3-1)13(8)11/h1,3-4,9-15H,2,5-7H2
|
OXPCNUFXZCVBBH-UHFFFAOYSA-N
|
[C][N][C][Ring1][Ring1][C][C][N][C][C][O][C][C][=C][C][C][=Branch1][Ring2][=C][Ring1][N][C][Ring1][#Branch2][Ring1][#Branch1]
|
C1NC1C1CNC2COC3C=CCC(=C1)C23
|
C1=CC2OCC3NCC(C4CN4)C=C(C1)C32
|
C13H18N2O
|
AAAAAAAAAAIAAAAAAAEAAAAEAAAAAAAAAAAAAAAgAAAAACgAAAAEAAAAIAAAAAAAAAQAAACAAAAAAEAAAAAAAAAAAAAAAAAAAAAIABAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAEAAAAAAAAAQEAAAAAAAAAAAAAAAAgAAAAAAAAACQAAAAYAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAABAAAAAAAAAAAAACAAAAAAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAACAAAAAAAAAAAAAIAAAAAAA==
| 16 | 34 | 19 | 37 | 4 | 0 | 218.139999 | 0.4475 | 43.200001 | 0.49584 | 3 | 2 | 1 | 0.692308 | 11 | 2.2652 | 358.944092 | 0.001041 | 202.464157 | 0.006499 | 5.280034 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C7H8O/c1-3-7(2)5-4-6(7)8/h1H,4-5H2,2H3
|
MMBCOVABRRFDEI-UHFFFAOYSA-N
|
[C][C][Branch1][#Branch1][C][C][C][Ring1][Ring2][=O][C][#C]
|
CC1(CCC1=O)C#C
|
O=C1CCC1
|
C7H8O
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAACAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAABAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAgCEAAAAAAAEAAAAAAAAAAAAAAEgAAAAAAAAAACAAAAAQAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 8 | 16 | 8 | 16 | 1 | 0 | 108.059998 | 0.9888 | 17.07 | 0.422764 | 1 | 0 | 0 | 0.571429 | 5 | 0.006383 | 163.715866 | 0.000596 | 68.75489 | 0.001966 | 4.356963 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C9H10O/c1-6-8-3-2-7-4-9(7,8)5-10-6/h2-3,7-8H,1,4-5H2
|
HTHNQDDXXWNILS-UHFFFAOYSA-N
|
[C][=C][O][C][C][C][C][Ring1][Ring1][C][=C][C][Ring1][=Branch2][Ring1][=Branch1]
|
C=C1OCC23CC2C=CC13
|
C=C1OCC23CC2C=CC13
|
C9H10O
|
AAAAAAgAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAEBgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAABAAAAAAAAAAAAgAQAAEEAAACAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAECAACAAAAAAAAAAAAAAAAAgIAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 20 | 12 | 22 | 3 | 0 | 134.070007 | 1.7226 | 9.23 | 0.458253 | 1 | 0 | 0 | 0.555556 | 6 | 0.030001 | 241.112823 | 0.000741 | 100.434586 | 0.002879 | 5.566313 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H13NO/c1-7-4-5-8(9)3-2-6-10-7/h2,4-8H,3,9H2,1H3
|
KHLLJKCOQPDWBP-UHFFFAOYSA-N
|
[C][C][O][C][=C][C][C][Branch1][C][N][C][=C][Ring1][=Branch2]
|
CC1OC=CCC(N)C=C1
|
C1=CCOC=CCC1
|
C8H13NO
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAABAAABEAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAACAAAAAAAAQAAAAAIAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAACAAIAAAAAAAAAAAAAAAAEAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAEAAAgAAgAAAAAAAIAAAAAAAAAAAAAAACAAAA==
| 10 | 23 | 10 | 23 | 1 | 0 | 139.100006 | 1.1924 | 35.25 | 0.511555 | 2 | 1 | 0 | 0.5 | 7 | 0.005964 | 135.336578 | 0.000607 | 105.852882 | 0.00279 | 4.584728 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C10H17N5O2/c1-6-7(4-13(2)9(12)14(6)3)15-8(11)5-17-10(15)16/h6-7,11-12H,4-5H2,1-3H3
|
GNHDECXTAFHRIN-UHFFFAOYSA-N
|
[C][C][C][Branch1][=C][C][N][Branch1][C][C][C][=Branch1][C][=N][N][Ring1][Branch2][C][N][C][=Branch1][C][=N][C][O][C][Ring1][=Branch1][=O]
|
CC1C(CN(C)C(=N)N1C)N1C(=N)COC1=O
|
N=C1NCC(N2C(=N)COC2=O)CN1
|
C10H17N5O2
|
AAAAAAAAAAgAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAEAAAAAAEAAAAAAAAAAOAIAAABAEQAAAAAAAAAAAIAAAAAAAAAAABCAAAAAAAAEAAAAAAAECAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAACAAAAAAAAAAAAAIAAAAAAAAAAACAAAAAAAAAAABAAAAAAAAAAAAAAAIAQAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAACoAAAAAAAAAAAAAAAAAAACAAAAAAAAAQAAAAAAABAAAAAAAAAAAAAAAAAAAAA==
| 17 | 34 | 18 | 35 | 2 | 0 | 239.139999 | -0.01506 | 83.720001 | 0.673537 | 4 | 2 | 1 | 0.7 | 10 | 0.184123 | 366.892548 | 0.001065 | 266.141083 | 0.006666 | 4.60985 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C5H8N2O2/c8-5(4-1-6-4)2-7-9-3-5/h2,4,6,8H,1,3H2
|
WXLLQIQWWWVCPH-UHFFFAOYSA-N
|
[O][C][Branch1][#Branch1][C][O][N][=C][Ring1][Branch1][C][C][N][Ring1][Ring1]
|
OC1(CON=C1)C1CN1
|
C1=NOCC1C1CN1
|
C5H8N2O2
|
AAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAgAAAAAACAAQAAAAAAAAAAABAAAAAEAAAAAACAAAAAAEAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAABAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAEAAAAAAAAAQAAAAABAAAAAAAAAgAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 9 | 17 | 10 | 18 | 2 | 0 | 128.059998 | -1.2947 | 63.759998 | 0.431535 | 4 | 2 | 1 | 0.8 | 7 | 0.005484 | 155.036987 | 0.000651 | 155.258377 | 0.002307 | 5.395844 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C9H13N/c1-3-6-7-4-8(6)9(10)5(7)2/h3,6-9H,1-2,4,10H2
|
VRFWXFNOTUQOON-UHFFFAOYSA-N
|
[N][C][C][C][C][Branch1][=Branch1][C][Ring1][Ring2][C][=C][C][Ring1][Branch2][=C]
|
NC1C2CC(C2C=C)C1=C
|
C=C1CC2CC1C2
|
C9H13N
|
AAAAAAgAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAIAAAAAABAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAEAAAAAAAAAAAIAgAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAQCAAAAAAAAABAABAAACAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAEAAAAAAAAAAAAAAAAAAAAQgAAAAAAAAAAAAA==
| 10 | 23 | 11 | 24 | 3 | 0 | 135.100006 | 1.3218 | 26.02 | 0.53909 | 1 | 1 | 1 | 0.555556 | 5 | 0.022989 | 194.904953 | 0.000831 | 89.588219 | 0.002856 | 5.771611 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H11NO2/c9-6-4-2-1-3-5-8-7(6)10/h1-5H2,(H,8,10)
|
FZWDUOPAPJOPAN-UHFFFAOYSA-N
|
[O][=C][C][C][C][C][C][N][C][Ring1][Branch2][=O]
|
O=C1CCCCCNC1=O
|
O=C1CCCCCNC1=O
|
C7H11NO2
|
BAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABCBCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAQAAAAAAAQAAAAAAAQAAAAAAAIAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAABAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 21 | 10 | 21 | 1 | 0 | 141.080002 | 0.2457 | 46.169998 | 0.491238 | 2 | 1 | 0 | 0.714286 | 6 | 0.005755 | 135.685089 | 0.000716 | 123.627563 | 0.002803 | 2.433323 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C5H9N3OS/c6-3-8(9)5(10)7-4-1-2-4/h3-4,6,9H,1-2H2,(H,7,10)
|
DWQMLVPLMLNUJT-UHFFFAOYSA-N
|
[O][N][Branch1][Ring1][C][=N][C][=Branch1][C][=S][N][C][C][C][Ring1][Ring1]
|
ON(C=N)C(=S)NC1CC1
|
C1CC1
|
C5H9N3OS
|
AAIAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAgEAAAAAAAAAAAAAIAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAACAAAAAEAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAgAAQAAAAAAAAAgAAAAAAAAAAAAAAAAIAAAAAAAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAABACAAAAAAAQAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 19 | 10 | 19 | 1 | 0 | 159.050003 | 0.32157 | 59.349998 | 0.234947 | 3 | 3 | 2 | 0.6 | 8 | 0.004838 | 166.276001 | 0.000712 | 138.452988 | 0.002603 | 3.671074 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C6H9N3O/c1-2-5-10-9-6-7-3-4-8-6/h1H,3-5H2,(H2,7,8,9)
|
UJCISOFVEDCXJM-UHFFFAOYSA-N
|
[C][#C][C][O][N][=C][N][C][C][N][Ring1][Branch1]
|
C#CCON=C1NCCN1
|
N=C1NCCN1
|
C6H9N3O
|
AAAAAAAQAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAABACAIAAAMAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAACEAAAAAAAEAAAAAAAAAAAAAAAAIAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAACAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAIAAAAAAAAAAAAAAAgAAAAAAA==
| 10 | 19 | 10 | 19 | 1 | 0 | 139.070007 | -0.9 | 45.650002 | 0.295903 | 2 | 2 | 2 | 0.5 | 9 | 0.004649 | 170.32196 | 0.000695 | 133.941574 | 0.002878 | 4.278878 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C4H6N4O2/c5-1-3-6-2-4(7-3)8(9)10/h2H,1,5H2,(H,6,7)
|
UMCLPLXLUIKCAC-UHFFFAOYSA-N
|
[N][C][C][=N][C][=Branch1][Branch1][=C][N][Ring1][Branch1][N+1][Branch1][C][O-1][=O]
|
NCC1=NC(=CN1)[N+]([O-])=O
|
c1c[nH]cn1
|
C4H6N4O2
|
AAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAgAAAAAEAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAEAAAAAABAAAAAAAAAAIAAAAAAIAAAAAAEAAAABAAAAAAAAAAAAAAAAAAAAAAiAgAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAIAAAIAAAAAAAAAAAAAAAAAAAAAAAAAQAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAABAAAAAAAAgAAAggAAAAAAAAAAAAAIAAAAAAAAAAAAAA==
| 10 | 16 | 10 | 16 | 1 | 1 | 142.050003 | -0.2234 | 97.839996 | 0.440021 | 4 | 2 | 2 | 0.25 | 9 | 0.004882 | 243.160553 | 0.000835 | 143.830551 | 0.0029 | 3.642762 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C14H23NO2/c1-5-13(3)9-6-14(4,15-13)12-11(16)10(9)8(2)7-17-12/h8-10,12,15H,5-7H2,1-4H3
|
VCZQHPZLUSFSQC-UHFFFAOYSA-N
|
[C][C][C][Branch1][C][C][N][C][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Branch1][C][C][C][O][C][Ring1][#Branch2][C][Ring1][#Branch1][=O]
|
CCC1(C)NC2(C)CC1C1C(C)COC2C1=O
|
O=C1C2CCOC1C1CC2CN1
|
C14H23NO2
|
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAigAAAACBAEAgAAAAAAAAAAAABAAABAAAAQAAAAAAAAAAAAAAAAAAEAAAAAAAQAAAAAAAAgAAAAAEgAAAAAAAAQAAAAAAAAAAAAAAAAAAAAABAAABAAAACAAAAAAgAAAABAAAAAAAAACAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAVAAAAAAAAAAAAAAIAAAAAAAAAgAAAQAAAAASAAAAAAAAAAAACAAAAAAAA==
| 17 | 40 | 19 | 42 | 3 | 0 | 237.169998 | 1.7571 | 38.330002 | 0.75493 | 3 | 1 | 1 | 0.928571 | 9 | 6.0037 | 369.233704 | 0.00112 | 208.57193 | 0.006691 | 6.135329 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C8H11NO/c1-4-7-6(3)8(10)9(7)5-2/h4-7H,1-2H2,3H3
|
RMCDZDCUSPVRNA-UHFFFAOYSA-N
|
[C][C][C][Branch1][Ring1][C][=C][N][Branch1][Ring1][C][=C][C][Ring1][Branch2][=O]
|
CC1C(C=C)N(C=C)C1=O
|
O=C1CCN1
|
C8H11NO
|
IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAQAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAABQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAgAAAAACAEAAAAAAAAAAAAAgAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAABAgBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAQAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAA==
| 10 | 21 | 10 | 21 | 1 | 0 | 137.080002 | 1.1628 | 20.309999 | 0.412902 | 1 | 0 | 2 | 0.375 | 8 | 0.557173 | 185.696609 | 0.000892 | 128.385712 | 0.003021 | 4.627058 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H14O2/c1-4-8(5-9)6(2)7(3)10/h1,6-10H,5H2,2-3H3
|
UBEKPOBVYPLMOM-UHFFFAOYSA-N
|
[C][C][Branch1][C][O][C][Branch1][C][C][C][Branch1][Ring1][C][O][C][#C]
|
CC(O)C(C)C(CO)C#C
|
C8H14O2
|
AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAQAgAAAAAAAAIAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAACAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAABgACAAAAAAAAEAAAAAAAAAAAAAAAgAAAAAAAAAAAABBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAA==
| 10 | 24 | 9 | 23 | 0 | 0 | 142.100006 | 0.245 | 40.459999 | 0.554266 | 2 | 2 | 3 | 0.75 | 6 | 0.005896 | 123.709503 | 0.000658 | 80.944359 | 0.002525 | 4.514454 |
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C12H17NO4/c1-4-11(2)6-12(3,7-13)17-9(11)8-5-15-10(14)16-8/h1,8-9H,5-7,13H2,2-3H3
|
IGICAELQBDCAMF-UHFFFAOYSA-N
|
[C][C][Branch1][Ring1][C][N][C][C][Branch1][C][C][Branch1][Ring1][C][#C][C][Branch1][Ring2][O][Ring1][#Branch2][C][C][O][C][=Branch1][C][=O][O][Ring1][=Branch1]
|
CC1(CN)CC(C)(C#C)C(O1)C1COC(=O)O1
|
O=C1OCC(C2CCCO2)O1
|
C12H17NO4
|
AAAAAAAAAAAgAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAIAAAIAAIAAAAAABACAAAAAAAAAAAAAAAAAAAAAAAABAEABAAAAAAAAAAAQAAAAAAQAAAAAAAAAAAAAAAAAAAgCEAAAAAAAEAgAAAAAAgQAAAAEkAABAAIAAAAAAAAAAAIAAAAAAAAAAAAAgAABAgAAAAAAAEAAAAAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAgAAAAAAAAAAAAAAAIAIAAAAAABAAAAAAACAAAAAAAAAAAAAAABAAAAA==
| 17 | 34 | 18 | 35 | 2 | 0 | 239.119995 | 0.6676 | 70.779999 | 0.566143 | 5 | 1 | 2 | 0.75 | 10 | 0.411182 | 377.192139 | 0.001005 | 215.437851 | 0.0065 | 5.135499 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C6H8N2O2/c1-5(6(8)9)10-4-2-3-7/h1-2,4H2,(H2,8,9)
|
WTZMLIMEIVPBFI-UHFFFAOYSA-N
|
[N][C][=Branch1][C][=O][C][=Branch1][C][=C][O][C][C][C][#N]
|
NC(=O)C(=C)OCCC#N
|
C6H8N2O2
|
ACAAAAAAAAAAAAEAAAAAAAAQCAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAABAAABACAAAAAAAAAAAAAACBAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAABAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAgAAAAAAAAAAAAA==
| 10 | 18 | 9 | 17 | 0 | 0 | 140.059998 | -0.08432 | 76.110001 | 0.336705 | 3 | 1 | 4 | 0.333333 | 7 | 0.005362 | 180.677063 | 0.000687 | 130.967407 | 0.002697 | 3.122399 |
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C4H10N2O3S/c1-2-3(7)4(5)10(8,9)6-2/h2-4,6-7H,5H2,1H3
|
LHDQWDPYFOWEBR-UHFFFAOYSA-N
|
[C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][N][C][Ring1][Branch2][O]
|
CC1NS(=O)(=O)C(N)C1O
|
O=S1(=O)CCCN1
|
C4H10N2O3S
|
AAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAABAAACAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAACAAgAAAAAAAAAAAAAAAAIAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAQAAAAAAAAIAAAAAAAAAIAAAAIAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAABIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 20 | 10 | 20 | 1 | 0 | 166.039993 | -2.0464 | 92.419998 | 0.38611 | 4 | 3 | 0 | 1 | 8 | 0.005624 | 224.657196 | 0.000723 | 176.238586 | 0.002414 | 4.990762 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H12N2/c9-6-4-3-1-2-10-7(3)8(10)5(4)6/h3-8H,1-2,9H2
|
HJVVIALUENALMQ-UHFFFAOYSA-N
|
[N][C][C][C][Ring1][Ring1][C][C][C][N][C][Ring1][#Branch1][C][Ring1][=Branch1][Ring1][Ring1]
|
NC1C2C1C1CCN3C2C13
|
C1CN2C3C1C1CC1C32
|
C8H12N2
|
IAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAECAAAAAABAAAAAAAAgAAAAAAAAAQAAAAAAAAAAAABAIAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAgAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAA==
| 10 | 22 | 13 | 25 | 4 | 0 | 136.100006 | -0.354 | 29.030001 | 0.460952 | 2 | 1 | 0 | 1 | 6 | 0.103834 | 208.548248 | 0.000799 | 142.879181 | 0.003011 | 5.411786 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C11H11ClIN3O/c1-2-9(14)11-16-15-10(17-11)7-5-6(12)3-4-8(7)13/h3-5,9H,2,14H2,1H3
|
VZEQXYGSQJKZNK-UHFFFAOYSA-N
|
[C][C][C][Branch1][C][N][C][=N][N][=C][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][I][O][Ring1][=N]
|
CCC(N)c1nnc(-c2cc(Cl)ccc2I)o1
|
c1ccc(-c2nnco2)cc1
|
C11H11ClIN3O
|
AgAAAAAAAAAAAAEAAAAAAAAAAAAgAAAEAAAAAQAAAAAAAAAAQAAAAAAAAAABAAAFAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAQAAAAAAAAAAAACEAAAAAAAAAAAAAAAAAAAAEAAAAAQAACAAAAAgAAAAAAAAAAAgAAAEAAAABAAAAAIAAAgAAAAAAAABAAAAAQBAIAAAAAAAAACAAAABAAAAAAAAAAAAAAAAAABABAAAAAAAAAAEAAAAAAAAAAAAAAAEAAAAAAAAQAAAAAAAAAAAACAAAAAAAAABAAAAAAAQAAAAAAAAAAAAAQgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 17 | 28 | 18 | 29 | 2 | 2 | 362.959991 | 3.4044 | 64.940002 | 0.848917 | 4 | 1 | 3 | 0.272727 | 13 | 0.058115 | 529.18512 | 0.001073 | 225.468246 | 0.006869 | 3.057341 |
PubChem_0-1000Da_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C6H3NO3/c1-2-4(8)6-7-5(9)3-10-6/h1,3,9H
|
SCBIMEWPISYBCO-UHFFFAOYSA-N
|
[O][C][=C][O][C][=Branch1][Ring2][=N][Ring1][Branch1][C][=Branch1][C][=O][C][#C]
|
OC1=COC(=N1)C(=O)C#C
|
c1cocn1
|
C6H3NO3
|
AAAAAIAAQAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAQAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAACAAAAAAAAABAEABAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAACAAAAAAAAEAAAAAAAAAAAAAAAAAJAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAABAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAEAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAgAAAAAgAAEAAAAAAAAAAAAAAAAAAA==
| 10 | 13 | 10 | 13 | 1 | 1 | 137.009995 | 0.1961 | 63.330002 | 0.340798 | 4 | 1 | 1 | 0 | 9 | 0.004642 | 294.186737 | 0.000663 | 147.552368 | 0.002718 | 3.937757 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H11NO/c10-6-2-4-8-7-3-1-5-9(7)8/h2,4,6-8H,1,3,5H2
|
SPBYMCXGZUMWMG-UHFFFAOYSA-N
|
[O][=C][C][=C][C][C][C][C][C][N][Ring1][=Branch1][Ring1][Branch1]
|
O=CC=CC1C2CCCN12
|
C1CC2CN2C1
|
C8H11NO
|
IAAAAAAAAAAAAAgQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAUAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAgAAAAECAAAAAAAAAAAAQAAgQAAAAAAAAAAAAgAAAAAAAAAQAAAAAAAAAEAAAAAAAAAAAAAAAIAAAAAAAABAAAAACAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAA==
| 10 | 21 | 11 | 22 | 2 | 0 | 137.080002 | 0.5881 | 20.08 | 0.315145 | 2 | 0 | 2 | 0.625 | 8 | 0.501281 | 166.096405 | 0.000822 | 118.496735 | 0.002945 | 4.423195 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H9NO2/c9-3-6-7-5(4-10-6)1-2-8-7/h3-4,6-8H,1-2H2
|
UQRQHWHSXYFCNH-UHFFFAOYSA-N
|
[O][=C][C][O][C][=C][C][C][N][C][Ring1][Branch2][Ring1][Branch1]
|
O=CC1OC=C2CCNC12
|
C1=C2CCNC2CO1
|
C7H9NO2
|
AAAAAAAAAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAEAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAQgAgAAAAAAAACAAAAAAQAAAEAACAAAAAIAAAAAAAwAAAAAAAAAAAAAAAAAAAAABAAAIAAAAAAAAAAAAAAAAAIAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAgAAAAAAAgAgAAAAAAAAAAAAAAAAAAAAAACAAA==
| 10 | 19 | 11 | 20 | 2 | 0 | 139.059998 | -0.1701 | 38.330002 | 0.512444 | 3 | 1 | 1 | 0.571429 | 8 | 0.006096 | 188.045135 | 0.000691 | 136.496735 | 0.002832 | 4.777131 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C11H18N2O4/c1-5-13-6-7(17-5)9(15)11(8(6)14)4-12-3-10(11,2)16/h6-9,12,14-16H,3-4H2,1-2H3
|
IAILTTNDCXMOMS-UHFFFAOYSA-N
|
[C][C][=N][C][C][Branch1][C][O][C][Branch1][O][C][N][C][C][Ring1][Branch1][Branch1][C][C][O][C][Branch1][C][O][C][Ring1][=N][O][Ring1][S]
|
CC1=NC2C(O)C3(CNCC3(C)O)C(O)C2O1
|
C1=NC2CC3(CCNC3)CC2O1
|
C11H18N2O4
|
AAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAgAAAIEAAAAAAAAAAABAAAAAAAAAIEAAEAAAAAAAAAIAgAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAEAAAAAAAAAAAAAQAAAAAAAAIAAAAAAAAAAAAAACAAAAEAAAAAAAAAAAAAAAAgQAAAAEgAAAAAAAAQAAAAABAAAAAAAAAAAAAAAAAIABAACABAAAAAQAAAAABAAAAAAAAAgQAABAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAACAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 17 | 35 | 19 | 37 | 3 | 0 | 242.130005 | -1.7518 | 94.309998 | 0.403935 | 6 | 4 | 0 | 0.909091 | 10 | 2.375735 | 383.667725 | 0.001123 | 256.803986 | 0.006811 | 5.823359 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C8H12O2/c1-2-3-7(9)8(10)6-4-5-6/h2,6,8,10H,1,3-5H2
|
WBIYZICLHPSCFB-UHFFFAOYSA-N
|
[O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C]
|
OC(C1CC1)C(=O)CC=C
|
C1CC1
|
C8H12O2
|
AgAAAAAAAAAAAAEAQAAAAAAAAAAEAIAAAAAAAAgAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAEAAAAAAAAAAAAAgAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAABAAAAAAAAQgAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAgAAAAAAAAQAAAAAAAAAAA==
| 10 | 22 | 10 | 22 | 1 | 0 | 140.080002 | 0.9025 | 37.299999 | 0.588991 | 2 | 1 | 4 | 0.625 | 7 | 0.006614 | 147.336578 | 0.000716 | 87.189476 | 0.002511 | 3.535471 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H8N2/c1-4-7(5-2)9(3)6-8/h1-2,6-8H,3H3
|
HEASSBZVWIUDBF-UHFFFAOYSA-N
|
[C][N][Branch1][Ring1][C][=N][C][Branch1][Ring1][C][#C][C][#C]
|
CN(C=N)C(C#C)C#C
|
C7H8N2
|
AgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAIAIAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAggAAAAAABABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACABAACAAAAAAAAEAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAEAAAAAAAAAAAAAAAAAAAAAAAAA==
| 9 | 17 | 8 | 16 | 0 | 0 | 120.07 | 0.16027 | 27.09 | 0.313512 | 1 | 1 | 2 | 0.285714 | 7 | 0.003996 | 156.335617 | 0.000588 | 74.349861 | 0.001899 | 5.025455 |
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C11H14O/c12-11-7-5-10(6-8-11)9-3-1-2-4-9/h5-9,12H,1-4H2
|
SNBKPVVDUBFDEJ-UHFFFAOYSA-N
|
[O][C][=C][C][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][O]
|
Oc1ccc(C2CCCC2)cc1
|
c1ccc(C2CCCC2)cc1
|
C11H14O
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAIIAAAAAAAAAAAAAABAAAAEAAAAAAAAAAAAAAAAgQAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAgAAAAAACIAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAABAAAAABAAACAAAAAAAAAAAAgAAAAAAAACAAAAAAAAAAAEAAAAAAA==
| 12 | 26 | 13 | 27 | 2 | 1 | 162.100006 | 3.0498 | 20.23 | 0.672509 | 1 | 1 | 1 | 0.454545 |
##TITLE=Phenol, 4-cyclopentyl-
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=J.E. WILKINSON S-CUBED, SAN DIEGO, CA.
##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=1518-83-8
##$NIST MASS SPEC NO=92188
##MOLFORM=C11 H14 O
##MW=162
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=41
##LASTX=163
##FIRSTY=957
##MAXX=163
##MINX=41
##MAXY=9999
##MINY=1
##NPOINTS=73
##PEAK TABLE=(XY..XY)
41,957 42,142 43,56 50,245
51,682 52,202 53,350 55,489
61,26 62,125 63,390 64,126
65,936 66,216 67,309 72,12
77,1141 78,203 79,304 80,3
81,4 82,7 83,14 84,1
86,21 87,29 88,1 89,226
90,58 91,1271 92,97 93,36
94,626 98,2 101,50 102,92
103,379 104,72 105,1284 106,106
107,3168 108,308 113,6 114,4
115,473 116,124 117,151 118,57
119,588 120,3992 121,637 122,3
126,10 127,66 128,67 131,380
132,187 133,9999 134,1584 135,67
136,5 139,4 141,27 143,22
144,57 145,94 147,535 157,12
158,2 159,26 161,403 162,4657
163,506
##END=
| 8 | 0.332292 | 244.211548 | 0.000955 | 62.679699 | 0.003011 | 1.65104 |
1518-83-8
|
4-CYCLOPENTYLPHENOL;1518-83-8;246875_ALDRICH;NSC407856;4-CYCLOPENTYLPHENOL;AI3-22766;NSC 407856;Phenol, 4-cyclopentyl-
|
4-CYCLOPENTYLPHENOL
|
NIST_Full
| 0train
|
||
InChI=1S/C7H16N2O/c1-5(2)7(3,10)6(9)4-8/h6,10H,1,4,8-9H2,2-3H3
|
PTANZQOKRMPEGE-UHFFFAOYSA-N
|
[C][C][=Branch1][C][=C][C][Branch1][C][C][Branch1][C][O][C][Branch1][C][N][C][N]
|
CC(=C)C(C)(O)C(N)CN
|
C7H16N2O
|
AgAAAAAAAAAAAAEAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAgAAAAAAAAAAACAAAACAAAAAAAAAAgAAAAAEIAAAAAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAIAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAATAAAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 26 | 9 | 25 | 0 | 0 | 144.130005 | -0.4005 | 72.269997 | 0.471826 | 3 | 3 | 3 | 0.714286 | 7 | 0.005333 | 131.567795 | 0.000672 | 94.967415 | 0.002545 | 4.27416 |
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C8H13NO/c1-6-2-8-3-7(5-10)4-9(6)8/h3,6,8,10H,2,4-5H2,1H3
|
VXMHLCSZOFMCIU-UHFFFAOYSA-N
|
[C][C][C][C][C][=C][Branch1][Ring1][C][O][C][N][Ring1][=Branch2][Ring1][#Branch1]
|
CC1CC2C=C(CO)CN12
|
C1=CC2CCN2C1
|
C8H13NO
|
IAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAQAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAIAAAAAIAAAAAgAAAAAAAAAAAAQECAAAAAAAAAAIAAIAgAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAQACAAAAAEEAAAABEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAABAAACAAAAAAAAAAAAA==
| 10 | 23 | 11 | 24 | 2 | 0 | 139.100006 | 0.3815 | 23.469999 | 0.530853 | 2 | 1 | 1 | 0.75 | 7 | 0.009094 | 176.096405 | 0.000732 | 114.986961 | 0.002888 | 4.636987 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H8O3/c1-9-7-4-6(8)2-3-10-5-7/h2-3,5H,4H2,1H3
|
AONMWDVJJQHHDZ-UHFFFAOYSA-N
|
[C][O][C][=C][O][C][=C][C][=Branch1][C][=O][C][Ring1][Branch2]
|
COC1=COC=CC(=O)C1
|
O=C1C=COC=CC1
|
C7H8O3
|
AAAAEAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAABCAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAABAAAAAAAAAAACABAEAAACAAQAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAgQAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAGAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAgAAAAAAAAAAAAAAAACAAAAAAAAAAA==
| 10 | 18 | 10 | 18 | 1 | 0 | 140.050003 | 0.9773 | 35.529999 | 0.544183 | 3 | 0 | 1 | 0.285714 | 7 | 0.007192 | 191.027893 | 0.000636 | 129.699249 | 0.002634 | 3.68814 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C13H23N3O/c1-7-4-9-5-13(3,6-17)16-8(2)10(7)11(9)12(14)15/h6-11,16H,4-5H2,1-3H3,(H3,14,15)
|
DTVIAJZFEXDYJP-UHFFFAOYSA-N
|
[C][C][C][C][C][C][Branch1][C][C][Branch1][P][N][C][Branch1][C][C][C][Ring1][#Branch2][C][Ring1][=Branch2][C][Branch1][C][N][=N][C][=O]
|
CC1CC2CC(C)(NC(C)C1C2C(N)=N)C=O
|
C1CC2CCC(CN1)C2
|
C13H23N3O
|
AAAAAAAAAAAAAAgAAAAAAAAQAAAAAQAAAAEAAAAAAAAAAAAAAAAAAQCAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAIAAACAAAAABAAAgABAAAAAAAAAAAACAAAAAIAAAAAAAEAAAAAAAAAAAEAAAAIAAAAAAAAQAAgAAAAAEgAAAAAAAQQAAAAQAAAIAAAAAAAAAACAACAABAAQACAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAgIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAgAEAAAAAAAAAAAAAAAAAAAgAAAAAAAAA==
| 17 | 40 | 18 | 41 | 2 | 0 | 237.179993 | 1.15017 | 78.970001 | 0.382783 | 3 | 3 | 2 | 0.846154 | 9 | 1.674171 | 343.556274 | 0.001147 | 176.614517 | 0.006707 | 6.005416 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C10H15N3O3/c1-9-4-7(15)2-6(11)3-10(9,5-14)13-8(12)16-9/h2,14H,3-5,11H2,1H3,(H2,12,13)
|
VMJDPDOBKIVRLL-UHFFFAOYSA-N
|
[C][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][N][C][C][Ring1][=Branch2][Branch1][Ring1][C][O][N][=C][Branch1][C][N][O][Ring1][#C]
|
CC12CC(=O)C=C(N)CC1(CO)N=C(N)O2
|
O=C1C=CCC2N=COC2C1
|
C10H15N3O3
|
AAAAAAAAEAAAABEAAAAACAAAAAAAAAAAAAAAQAAABAAAAAAAAAAABAAACAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAABAEAAAAAAAAAAAAAAABAAAAAAIAAAAAAAAAAQAABAAAAAEAAEAAAAAAAAAAAAAAIAAAAEgAAAAAAAAAAAIAAAACIAAAAAAAIAAAAAAAABAQAAAAAAAAAAAAAABAAAAAgAAAAAAACAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAASAAgAAAAAAAAAABAAAAAAAAAAAAAAAAA==
| 16 | 31 | 17 | 32 | 2 | 0 | 225.110001 | -0.9734 | 110.93 | 0.531207 | 6 | 3 | 1 | 0.6 | 12 | 0.060266 | 392.770508 | 0.001108 | 232.425049 | 0.005982 | 4.847208 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/CH3IO/c2-1-3/h3H,1H2
|
ADDQUOLYROTOKS-UHFFFAOYSA-N
|
[O][C][I]
|
OCI
|
CH3IO
|
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 3 | 6 | 2 | 5 | 0 | 0 | 157.919998 | 0.3712 | 20.23 | 0.398463 | 1 | 1 | 0 | 1 | 1 | 0.236631 | 4.754888 | 0.000636 | 28.784636 | 0.000775 | 3.429949 |
iodomethanol
|
iodomethanol
|
NIST_Full
| 0train
|
|||||
InChI=1S/C12H17N3/c1-3-10-11-7-13-14-15(11)8(2)12(10)9-5-4-6-9/h7,9-10H,3-6H2,1-2H3
|
IYOASRLUEXMVNF-UHFFFAOYSA-N
|
[C][C][C][C][=C][N][=N][N][Ring1][Branch1][C][Branch1][C][C][=C][Ring1][=Branch2][C][C][C][C][Ring1][Ring2]
|
CCC1C2=CN=NN2C(C)=C1C1CCC1
|
C1=C(C2CCC2)Cc2cnnn21
|
C12H17N3
|
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgCQCAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAECAAAAAAAAAAAAAEAgQABAAggAAAAAAAAAAAAAAACAAAAIAAAAAAAAgAAAAAAAAAAAAIAAAAAAAABAAAAAAAAAAQEAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAgAAAAAgAAAAAIAAAAAEAAAAgAAAAAAAICAAAAAAAAAAAEAAAAAAA==
| 15 | 32 | 17 | 34 | 3 | 1 | 203.139999 | 2.8164 | 30.709999 | 0.739609 | 3 | 0 | 2 | 0.666667 | 10 | 0.37905 | 412.256653 | 0.001082 | 154.637573 | 0.00541 | 3.8037 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C6H11N3O/c1-4-6(10-8-3)5-9-7-2/h5-6H,2-4H2,1H3
|
IBZUELQNWSUYQP-UHFFFAOYSA-N
|
[C][C][C][Branch1][Ring2][O][N][=C][C][=N][N][=C]
|
CCC(ON=C)C=NN=C
|
C6H11N3O
|
AgAAAAAAAAAAAAEAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAIAAAAAAAAAEAAAAAAAQEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAADAAAAAIAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAACAAAABBAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAEAAAAAAAAAEAAAAAAAAAAAEAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 21 | 9 | 20 | 0 | 0 | 141.089996 | 1.0836 | 46.310001 | 0.41716 | 4 | 0 | 5 | 0.5 | 8 | 0.425342 | 132.95462 | 0.000802 | 132.055862 | 0.002671 | 5.278844 |
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C13H16/c1-8-7-12-11-6-4-5-9(2)13(11,12)10(8)3/h4,6,11-12H,2,5,7H2,1,3H3
|
FLYMOYNCPRNCOP-UHFFFAOYSA-N
|
[C][C][=C][Branch1][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][Ring2][C][=C][C][C][Ring1][Branch2][=C]
|
CC1=C(C)C23C(C1)C2C=CCC3=C
|
C=C1CC=CC2C3CC=CC123
|
C13H16
|
AAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAgAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAIAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAIEAAABIAAAAAAAAAAAgAAAAAEgAACAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAQAEAAgAAAAAAAAAAAAEQAAAAAAAAAAAAAAAEAAAAAAAAgAAAAAAAAAAAAAABAAAAAgAAAAAAA==
| 13 | 29 | 15 | 31 | 3 | 0 | 172.130005 | 3.475 | 0 | 0.490682 | 0 | 0 | 0 | 0.538462 | 7 | 0.699024 | 356.234589 | 0.000938 | 99.264664 | 0.004448 | 5.288787 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C12H19NO4/c1-8(2-3-14)13-5-9-7-17-11(4-12(15)16)10(9)6-13/h3,8-11H,2,4-7H2,1H3,(H,15,16)
|
MCCXHCGOALBSGR-UHFFFAOYSA-N
|
[C][C][Branch1][Ring2][C][C][=O][N][C][C][C][O][C][Branch1][#Branch1][C][C][Branch1][C][O][=O][C][Ring1][=Branch2][C][Ring1][N]
|
CC(CC=O)N1CC2COC(CC(O)=O)C2C1
|
C1NCC2COCC12
|
C12H19NO4
|
BgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAIAAAAAAAAAAAAAAAAIAAAAAAgAAAAAAAAAAAAIAAAAAAAAAAAAAIAAARAAAAABAEAEABAAAAAAAAIAAAABAAAAIQAAAAAAAAAAAIAAAAAAECAAAAQEAAAEAAQAAgAAAAAAgAAAAAAAAAAAACAIAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAIEAAAAAAAAAAAAAAAAAAAAAAAAAAAgCAAAAAAAAAAAAAAAAAAAAA==
| 17 | 36 | 18 | 37 | 2 | 0 | 241.130005 | 0.3854 | 66.839996 | 0.705031 | 4 | 1 | 5 | 0.833333 | 11 | 0.287689 | 306.880768 | 0.001113 | 202.160141 | 0.007012 | 4.419277 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C6H15N3O/c1-3-8-6(7)9-4-5(2)10/h5,10H,3-4H2,1-2H3,(H3,7,8,9)
|
CACCBYRTGUPNNA-UHFFFAOYSA-N
|
[C][C][N][C][=Branch1][C][=N][N][C][C][Branch1][C][C][O]
|
CCNC(=N)NCC(C)O
|
C6H15N3O
|
AgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAIAAAAAgAAAAAAAAIQAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAQACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAABAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAQAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAQAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAJAAAAA==
| 10 | 25 | 9 | 24 | 0 | 0 | 145.119995 | -0.49893 | 68.139999 | 0.319564 | 2 | 4 | 3 | 0.833333 | 6 | 0.004917 | 103.166054 | 0.000715 | 111.898979 | 0.002717 | 3.499072 |
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C5H9N3O2/c1-3-4(6)8(7-2)10-5(3)9/h7H,6H2,1-2H3
|
AXJJIJIEFVZTSC-UHFFFAOYSA-N
|
[C][N][N][O][C][=Branch1][C][=O][C][Branch1][C][C][=C][Ring1][#Branch1][N]
|
CNN1OC(=O)C(C)=C1N
|
O=c1cc[nH]o1
|
C5H9N3O2
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAABAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAABAEAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAABAAgAAAAAAAAAAAAAAAQAIAAAAAAAAAACAAAAAAAACAAAAAAAAAAAAABAAAAAAAEAAAAACEAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAQAAAAAAAAAEAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 19 | 10 | 19 | 1 | 1 | 143.070007 | -0.49478 | 73.190002 | 0.55575 | 5 | 2 | 1 | 0.4 | 9 | 0.004566 | 285.573425 | 0.000648 | 128.195084 | 0.002661 | 3.927489 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H18N2/c1-4-9-8(5-6-8)7-10(2)3/h9H,4-7H2,1-3H3
|
SMBLVOWTAFKNJX-UHFFFAOYSA-N
|
[C][C][N][C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][C][Ring1][#Branch1]
|
CCNC1(CN(C)C)CC1
|
C1CC1
|
C8H18N2
|
AAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAEAAAAAIAAAAAAAAAAAAAAAAUgAAAAAAAEAAAAAAAYwAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAIAAAAAAAAQAAAAAAAA==
| 10 | 28 | 10 | 28 | 1 | 0 | 142.149994 | 0.6901 | 15.27 | 0.621038 | 2 | 1 | 4 | 1 | 6 | 0.388428 | 105.825218 | 0.000793 | 88.915276 | 0.00236 | 3.114049 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H14N2O/c1-5(3-8)10-6(2)7-4-9-7/h6-7,9H,1,3-4,8H2,2H3
|
KOFMPJZLZKLCFF-UHFFFAOYSA-N
|
[C][C][Branch1][Branch2][O][C][=Branch1][C][=C][C][N][C][C][N][Ring1][Ring1]
|
CC(OC(=C)CN)C1CN1
|
C1CN1
|
C7H14N2O
|
AgAACABAAAAgEAEAAAEAAAAAAAAAgAAACAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAACAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAgAAAAAEgAAAAAAgAAAAAAAAQAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAEAAAAA==
| 10 | 24 | 10 | 24 | 1 | 0 | 142.110001 | -0.1643 | 57.189999 | 0.423218 | 3 | 2 | 4 | 0.714286 | 6 | 0.005343 | 131.567795 | 0.000635 | 128.29097 | 0.0027 | 4.554584 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C6H6N4/c7-3-5(8)4-1-2-10-6(4)9/h1-2H,8H2,(H2,9,10)
|
KIDAIXMTHXCUDR-UHFFFAOYSA-N
|
[N][C][Branch1][Ring1][C][#N][=C][C][=C][N][C][Ring1][Branch1][=N]
|
NC(C#N)=C1C=CNC1=N
|
C=C1C=CNC1=N
|
C6H6N4
|
AAAAAAAAAAAAAAABAAAAAAAQCCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAIAAAAAAAAAACAAAIAAAAABAAAAAAAAAAAAAAAAABAAIgAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAABABgAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAQAAAAAAAAAAAAAAAAAAAAA==
| 10 | 16 | 10 | 16 | 1 | 0 | 134.059998 | -0.18305 | 85.690002 | 0.401429 | 3 | 3 | 0 | 0 | 7 | 0.005984 | 276.613159 | 0.000748 | 130.238831 | 0.002732 | 4.495531 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C9H11N7S/c1-4-7(10)13-9(11-4)16(2)6-3-5-8(12-6)17-15-14-5/h4H,3H2,1-2H3,(H2,10,11,13)
|
LECWLJIFPYJPNH-UHFFFAOYSA-N
|
[C][C][N][=C][Branch1][=Branch1][N][C][Ring1][Branch1][=N][N][Branch1][C][C][C][=N][C][=C][Branch1][Ring2][C][Ring1][Branch1][N][=N][S][Ring1][=Branch1]
|
CC1N=C(NC1=N)N(C)C1=NC2=C(C1)N=NS2
|
N=C1CN=C(NC2=Nc3snnc3C2)N1
|
C9H11N7S
|
AAAAAAAIAAAAAAAAAAQAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAQAAQAAAAAAAAAAAACAAAAAAAAACAAAAAAABAAAAAAAAAAAAAAAAAEAAAAAQAACAAAAAMACAAAAAACAAAAAAAgAAAAAMgAAAAAAAAQAAAAAABgAAAAAAAAAIAAAAAAAAAAAACAAACAAABAAAFAAAAAAAAAAEAAAAAgAAAAAAIAAAAAAEAAAAAAAABAAAAAAAAAAAAgAEIAAAAAAQAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAA==
| 17 | 28 | 19 | 30 | 3 | 1 | 249.080002 | 0.38097 | 89.620003 | 0.695296 | 7 | 2 | 0 | 0.444444 | 13 | 0.171595 | 543.294189 | 0.001196 | 266.713226 | 0.007344 | 5.176822 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C7H11NO2/c1-3-7(10,5-9)6-4-8(6)2/h3,5-6,10H,1,4H2,2H3
|
RVVWSFWVHFHGEA-UHFFFAOYSA-N
|
[C][N][C][C][Ring1][Ring1][C][Branch1][C][O][Branch1][Ring1][C][=C][C][=O]
|
CN1CC1C(O)(C=C)C=O
|
C1CN1
|
C7H11NO2
|
AAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAQAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAAAAAAIAAAAAAAAAIAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAQAAgAAACIAgAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAEAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAACAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAABAAAAAAAAAAAIAAAAAAAAAAAA==
| 10 | 21 | 10 | 21 | 1 | 0 | 141.080002 | -0.5836 | 40.310001 | 0.324454 | 3 | 1 | 3 | 0.571429 | 8 | 0.005369 | 158.989044 | 0.000683 | 121.986961 | 0.002685 | 4.93212 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C6H11N3O/c7-9-5-1-4-2-6(5,10)3-8-4/h4,8,10H,1-3,7H2
|
OHQCGRBZMRYFQX-UHFFFAOYSA-N
|
[N][N][=C][C][C][C][C][Ring1][Branch1][Branch1][C][O][C][N][Ring1][=Branch1]
|
NN=C1CC2CC1(O)CN2
|
N=C1CC2CC1CN2
|
C6H11N3O
|
AAAAAAAAAAAAAAAAAAAAAEAAABAAAAAAABIAAIAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAIAAAAAIAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAIAAAAAAAAAgAAAAAEAAAAAAAAAQAAAAAFAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAIAAAAAAAAAAAIAAAAAAAAAAAAQAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAA==
| 10 | 21 | 11 | 22 | 2 | 0 | 141.089996 | -1.2022 | 70.639999 | 0.292892 | 4 | 3 | 0 | 0.833333 | 7 | 0.009757 | 191.431946 | 0.000686 | 137.916901 | 0.002844 | 5.639691 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C9H12O/c1-3-10-9-6-8(9)5-4-7(9)2/h3,8H,1-2,4-6H2
|
DZAFAXBSPGUBLQ-UHFFFAOYSA-N
|
[C][=C][O][C][C][C][Ring1][Ring1][C][C][C][Ring1][=Branch1][=C]
|
C=COC12CC1CCC2=C
|
C=C1CCC2CC12
|
C9H12O
|
AAAAAAgAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAgADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAIAAACIAAAAAAAAgAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAQAAAAAAAAIAAAAABAABAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 22 | 11 | 23 | 2 | 0 | 136.089996 | 2.2552 | 9.23 | 0.417653 | 1 | 0 | 2 | 0.555556 | 8 | 0.012301 | 194.904953 | 0.000666 | 107.434586 | 0.00277 | 4.856063 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H7NO/c1-2-6-3-4-7-8(10)5-9(6)7/h1,3-4,8,10H,5H2
|
IBFCUSFJQYXFOK-UHFFFAOYSA-N
|
[O][C][C][N][C][Ring1][Ring2][=C][C][=C][Ring1][Branch1][C][#C]
|
OC1CN2C1=CC=C2C#C
|
c1cc2n(c1)CC2
|
C8H7NO
|
AAAAAAEAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAABAQAAAAAIAAIAAAAAAAAAIAAAAAAAAAAAAAAAAAACECAAAAAAEAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAIAAAAAAAFAAAAAAAAAAAAAAAAAAAAEAAAAAACAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAgAQAAAAAAAAAAAAAAABAAAAAAAAAA==
| 10 | 17 | 11 | 18 | 2 | 1 | 133.050003 | 0.5164 | 25.16 | 0.512573 | 2 | 1 | 0 | 0.25 | 7 | 0.360487 | 305.54776 | 0.000859 | 128.045853 | 0.002982 | 4.382863 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H14N2O/c1-5-2-6(4-10)7(8)3-9-5/h2,5,7,9-10H,3-4,8H2,1H3
|
NIKLROSFELMTPT-UHFFFAOYSA-N
|
[C][C][N][C][C][Branch1][C][N][C][Branch1][Ring1][C][O][=C][Ring1][=Branch2]
|
CC1NCC(N)C(CO)=C1
|
C1=CCNCC1
|
C7H14N2O
|
AAAAAAAAAAEAAAEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAgAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAwAAAAAAAAAAAAQEAAAAAAAAAAAAAAAAgAAAAAAiAAAAAAAAQAAAAAAAAIAQAAAAAAAAAAAAAAAAAAACAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAQAAAAAAAAIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 24 | 10 | 24 | 1 | 0 | 142.110001 | -0.7759 | 58.279999 | 0.421064 | 3 | 3 | 1 | 0.714286 | 7 | 0.574095 | 144.541534 | 0.000799 | 111.29097 | 0.002759 | 4.580083 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H6O3/c1-2-6-3-5(4-10-6)7(8)9/h1,3,5H,4H2,(H,8,9)
|
KHNIPCZDPVIYBB-UHFFFAOYSA-N
|
[O][C][=Branch1][C][=O][C][C][O][C][=Branch1][Ring2][=C][Ring1][Branch1][C][#C]
|
OC(=O)C1COC(=C1)C#C
|
C1=COCC1
|
C7H6O3
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAIAAAAAIAEAAAAAAAAAAAAAAAAAAAAAAAAABAEABAAAAAAAAAAAAAAAAAgACIAAAAAAAAAAAAAAAAAASEAAAAAAAEAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAABAAAAAAAIAAAAAAAAAAAAAAgAAAAAAAAAAAAAACAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAACAgCAAAAAAAAAAAAAAIAAAAAA==
| 10 | 16 | 10 | 16 | 1 | 0 | 138.029999 | 0.2345 | 46.529999 | 0.527564 | 2 | 1 | 1 | 0.285714 | 7 | 0.005199 | 221.495941 | 0.000716 | 108.189476 | 0.002739 | 4.524613 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C6H10N2O2/c7-6(8)5-4(9)2-1-3-10-5/h1-3,7-8H2
|
PENNMARAEPRJDY-UHFFFAOYSA-N
|
[N][C][Branch1][C][N][=C][O][C][C][C][C][Ring1][=Branch1][=O]
|
NC(N)=C1OCCCC1=O
|
C=C1OCCCC1=O
|
C6H10N2O2
|
AAAAAAgAAAAAAAAAAEAAAAAQAAAAAAAAIAAAAAAAAAAAAAAAAAAABAAAAAAAAIAAAAAAAAAAAAIAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAABAEAAAAAAAAAAAAAgAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAEAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAIAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAABAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAQAAAAAAAAAA==
| 10 | 20 | 10 | 20 | 1 | 0 | 142.070007 | -0.5476 | 78.339996 | 0.444773 | 4 | 2 | 0 | 0.5 | 7 | 0.005384 | 182.186844 | 0.000681 | 114.153633 | 0.002586 | 3.299541 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H13NO/c1-3-5-4(2)10-8-6(3)9-7(5)8/h3-9H,1-2H3
|
UQKGBHLJGTVYBJ-UHFFFAOYSA-N
|
[C][C][O][C][C][N][C][Ring1][Ring2][C][Ring1][#Branch1][C][Ring1][Branch1][C]
|
CC1OC2C3NC2C1C3C
|
C1OC2C3CC1C2N3
|
C8H13NO
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGEAAAAAAAAABAAAAAAAAAAAAAAAAAAAAEAAAAAAAEAQAEAAAAAAAAAAAAAAAAoAAAABAgAAAAAAAAQAAAAAAAAQAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAACAAAAAAAgAAAAAAAAAAAAAAAAAAAA==
| 10 | 23 | 12 | 25 | 4 | 0 | 139.100006 | 0.38 | 21.26 | 0.523604 | 2 | 1 | 0 | 1 | 6 | 0.029084 | 178.096405 | 0.000804 | 139.176437 | 0.002865 | 6.275408 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C11H16O5/c1-9(5-12)3-2-4-10(14)7(9)11(10)6-15-8(13)16-11/h7,12,14H,2-6H2,1H3
|
CPOUGMWPIZBGJV-UHFFFAOYSA-N
|
[C][C][Branch1][Ring1][C][O][C][C][C][C][Branch1][C][O][C][Ring1][=Branch2][C][Ring1][Ring2][C][O][C][=Branch1][C][=O][O][Ring1][=Branch1]
|
CC1(CO)CCCC2(O)C1C21COC(=O)O1
|
O=C1OCC2(O1)C1CCCCC12
|
C11H16O5
|
AAAAAAAAAAgAAAEAAAAAAAAAAAAAAAAAEAAAQBAAAAAAAAAAAABABAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAABAEAAAQAAAAAAAAAAAggAAQAAIAAAAAAAAAAAAAAAAAAQEAAAAAAAAAAAAAAAAgQAAAAEgAAAAAAAAAAgAAABAwAAAAAAAAAAQAAAAAABAQAAAAAAAAAAAAAABAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAA==
| 16 | 32 | 18 | 34 | 3 | 0 | 228.100006 | 0.4354 | 75.989998 | 0.636614 | 5 | 2 | 1 | 0.909091 | 8 | 1.547009 | 356.284088 | 0.001038 | 204.944366 | 0.006108 | 5.216662 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C8H17NO/c1-4-9-8(3)7(2)5-6-10/h5,8-10H,4,6H2,1-3H3
|
MTRBJDWZIQFUGR-UHFFFAOYSA-N
|
[C][C][N][C][Branch1][C][C][C][Branch1][C][C][=C][C][O]
|
CCNC(C)C(C)=CCO
|
C8H17NO
|
AgAAAAIQAAAAAAEAAAAAAAAAAAAIAAAAAAAAQAAAAAAAAAAIQAAAAAAAAAAAgAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAgAAAAAAAAEAAAYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAIAAAAAAgAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 27 | 9 | 26 | 0 | 0 | 143.130005 | 0.923 | 32.259998 | 0.573576 | 2 | 2 | 4 | 0.75 | 7 | 0.004524 | 109.825218 | 0.000655 | 89.137337 | 0.002689 | 3.551006 |
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C8H7NO/c1-2-7-8-6(5-10-7)3-4-9-8/h1,5,9H,3-4H2
|
JSVGESHHNDIGPA-UHFFFAOYSA-N
|
[C][#C][C][=C][N][C][C][C][Ring1][Branch1][=C][O][Ring1][Branch2]
|
C#CC1=C2NCCC2=CO1
|
c1occ2c1CCN2
|
C8H7NO
|
AAAAAAAAIAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAICAAAAQAAAAAAAAQAAAAAAAAAAAAEAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEABAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAACEAAAAAAAEEAAAAAAAAAAAAAAAAAAAAAAAQEAAAAAAAAAAAAAAAAABIAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAgAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAEAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 17 | 11 | 18 | 2 | 1 | 133.050003 | 1.2289 | 25.17 | 0.538288 | 2 | 1 | 0 | 0.25 | 8 | 0.006268 | 292.696503 | 0.000673 | 117.212524 | 0.002831 | 3.939328 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C5H9N3O2/c1-6-5-3-4(7-9)8(2)10-5/h3,6,9H,1-2H3
|
OYACKIJNPYJRCQ-UHFFFAOYSA-N
|
[C][N][C][=C][C][=Branch1][Ring1][=N][O][N][Branch1][C][C][O][Ring1][Branch2]
|
CNC1=CC(=NO)N(C)O1
|
N=c1cco[nH]1
|
C5H9N3O2
|
AgAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAgAAAAAAAAAgAAAAAAAAAAAAAAAAAAAABAEAAAAAAAAAAAAAAAAAAAAEAAAAQgAAAIAAAAAAAAAAAAIAAAAAAAAAAAAgAAAAAAACAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAABAACAQAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAABAAAAAAAEAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAEAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 19 | 10 | 19 | 1 | 1 | 143.070007 | -0.0503 | 62.689999 | 0.427661 | 5 | 2 | 1 | 0.4 | 8 | 0.005019 | 272.665588 | 0.000659 | 154.162491 | 0.002779 | 4.266941 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C6H11N3O/c7-3-5-1-2-6(9-10)8-4-5/h4,10H,1-3,7H2,(H,8,9)
|
PDHITSGCFAPZNU-UHFFFAOYSA-N
|
[N][C][C][=C][N][=C][Branch1][Branch1][C][C][Ring1][=Branch1][N][O]
|
NCC1=CN=C(CC1)NO
|
C1=CN=CCC1
|
C6H11N3O
|
AAAAAAAEAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAEAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAEAAAIAAAAAIgAAAAAAAAAAEAAIAQAAEQAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAIAAAAAAAAAAAAABAAAAAAAAAAAAABAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAQQAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 21 | 10 | 21 | 1 | 0 | 141.089996 | 0.0001 | 70.639999 | 0.450005 | 4 | 3 | 1 | 0.5 | 7 | 0.005141 | 153.831741 | 0.000722 | 119.712761 | 0.002956 | 4.131628 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C13H22N2OS/c1-12(2,14)11(16)10-6-15-8-13(10,3)9-4-5-17-7-9/h4-5,7,10-11,15-16H,6,8,14H2,1-3H3
|
AVKAUGAABQJPDO-UHFFFAOYSA-N
|
[C][C][Branch1][C][C][Branch1][C][N][C][Branch1][C][O][C][C][N][C][C][Ring1][Branch1][Branch1][C][C][C][=C][S][C][=C][Ring1][Branch1]
|
CC(C)(N)C(O)C1CNCC1(C)C1=CSC=C1
|
c1cc(C2CCNC2)cs1
|
C13H22N2OS
|
AkEAAAAAAAAAAAAAAAAEAAAAAAAAAAABAAAIAAgAAAAAAAAAAAAAAAAQAAAAAAAAAAEAAAIAAIAAAEAAAAgAAAAAAAAAEQAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAEAAAAAAAAAACAAAAAgAAAAAEgAAAAAAAAQQAAAAAAAIAAAAAAAAAAAAAAAABAAAABACAAAAAAAAABAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAQCAAAAAABEAAAAAACAAhAQAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 17 | 39 | 18 | 40 | 2 | 1 | 254.149994 | 1.3234 | 58.279999 | 0.762375 | 4 | 3 | 3 | 0.692308 | 10 | 0.302269 | 371.27121 | 0.001072 | 171.215775 | 0.006441 | 4.504467 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C11H15N3O3/c1-6-8(17)9(14(3)10(6)13)11(2,5-12)4-7(15)16/h6,9,13H,4H2,1-3H3,(H,15,16)
|
WNEACBAUWLWKRV-UHFFFAOYSA-N
|
[C][C][C][=Branch1][C][=N][N][Branch1][C][C][C][Branch1][Branch1][C][Ring1][#Branch1][=O][C][Branch1][C][C][Branch1][#Branch1][C][C][Branch1][C][O][=O][C][#N]
|
CC1C(=N)N(C)C(C1=O)C(C)(CC(O)=O)C#N
|
N=C1CC(=O)CN1
|
C11H15N3O3
|
AAAAAAABAAAAAAEAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAIAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAiAAAEABAAABAAAAAAAgAAAAAAAAABAAIAAAAAAAAAAAEAAAgAAAACAAAAAAAAAAAAAAAgAAAAAIgAAIAAAAAAEAAACAAAAAAgAAAAAAAAAAAAAAAAAACAAAAAAAAFAABABAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAIAAQEAAAAAAAAAAAAAAAAAEAAAAAAgAAAAAAAAAAAAAAAAAAAAAA==
| 17 | 32 | 17 | 32 | 1 | 0 | 237.110001 | 0.48745 | 105.25 | 0.742572 | 4 | 2 | 3 | 0.636364 | 11 | 0.120219 | 426.167816 | 0.001148 | 199.673416 | 0.006425 | 4.7049 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C8H13NO/c1-4-7(6(2)3)5-8(9)10/h4H,1,5H2,2-3H3,(H2,9,10)
|
INNAQEPYRUHRHI-UHFFFAOYSA-N
|
[C][C][Branch1][C][C][=C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=C]
|
CC(C)=C(CC(N)=O)C=C
|
C8H13NO
|
AAAAAAAAAAAAAAEAAAAAAQAQAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAABAAAAABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAIAAAAAAgAAAAAAAAAAAAAAAQAIAAAAAAAAAAAAAAAAAgAAAAAAAAAAAABAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAgAAAAAAAAAAAAAAAAAAAQAA==
| 10 | 23 | 9 | 22 | 0 | 0 | 139.100006 | 1.3842 | 43.09 | 0.589665 | 1 | 1 | 3 | 0.375 | 7 | 0.005124 | 175.696609 | 0.000695 | 85.983704 | 0.002452 | 3.379573 |
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C8H13NO/c1-3-6-7-8(6,10-2)4-5-9-7/h3,6-7,9H,1,4-5H2,2H3
|
ICBMJXPDFJEXLU-UHFFFAOYSA-N
|
[C][O][C][C][C][N][C][Ring1][Branch1][C][Ring1][=Branch1][C][=C]
|
COC12CCNC1C2C=C
|
C1CC2CC2N1
|
C8H13NO
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgACAAAAAIAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAGAAEAAAAQAAAAAAAAgAAAAAEgAAAAAAAAQAAAAAAAQAAAAAAAAEAAAAAAAAAAAAEAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAACAAAAAAAAAAAAACIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAABAA==
| 10 | 23 | 11 | 24 | 2 | 0 | 139.100006 | 0.5493 | 21.26 | 0.563997 | 2 | 1 | 2 | 0.75 | 7 | 0.00901 | 168.640533 | 0.00069 | 124.062149 | 0.002749 | 4.922474 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H8N2/c1-2-6-5-3-7(6)9-8-4-5/h1,4-7,9H,3H2
|
SRLJTYCNHIPZOY-UHFFFAOYSA-N
|
[C][#C][C][C][C][C][Ring1][Ring2][C][=N][N][Ring1][=Branch1]
|
C#CC1C2CC1C=NN2
|
C1=NNC2CC1C2
|
C7H8N2
|
AAAAAAAAAIAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAACAAAAAAAAAgAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAEAAAAAAQCEAAAAAAAEAAAAAAAAgAAEAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAACAQAAAABAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 9 | 17 | 10 | 18 | 3 | 0 | 120.07 | 0.2133 | 24.389999 | 0.454047 | 2 | 1 | 0 | 0.571429 | 7 | 0.007589 | 189.583054 | 0.000654 | 103.859634 | 0.002504 | 6.347364 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C13H17NO2/c1-7-6-12-3-4-14(2)11(16)13(12)9(15)5-8(7)10(12)13/h6,8-10,15H,3-5H2,1-2H3
|
YETYJUMGNJHTJG-UHFFFAOYSA-N
|
[C][N][C][C][C][C][=C][Branch1][C][C][C][C][C][Branch1][C][O][C][Ring1][=Branch2][Branch1][=Branch1][C][Ring1][#Branch2][Ring1][=Branch1][C][Ring1][=C][=O]
|
CN1CCC23C=C(C)C4CC(O)C2(C34)C1=O
|
O=C1NCCC23C=CC4CCC12C43
|
C13H17NO2
|
AAAAAAABAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAIAAAAAABAAABAAAAAIBAAAAAAAAAAAAAACAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQBAAAAAAAAAAAACAAAAABAAAAAIAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAgAgAAAAAGgAABAAAAAAAEAACAAQAAgAAAAEAAAAAAAIAAAAQAAAAAAgAAAAAABAAAAAAARAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 16 | 33 | 19 | 36 | 4 | 0 | 219.130005 | 0.7918 | 40.540001 | 0.611942 | 2 | 1 | 0 | 0.769231 | 10 | 7.531098 | 443.213562 | 0.001116 | 188.385712 | 0.006361 | 5.768667 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C9H14O/c1-4-5-8(3)10-9-6-7(9)2/h4,7,9H,1,3,5-6H2,2H3
|
AWLUHXBMNXIMOA-UHFFFAOYSA-N
|
[C][C][C][C][Ring1][Ring1][O][C][=Branch1][C][=C][C][C][=C]
|
CC1CC1OC(=C)CC=C
|
C1CC1
|
C9H14O
|
AAAAAABAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAADAAAAAAAAAAAAAAAAAQIAAAAAAAAAAAAAAAAAAAEAAEAAAAAAAAAAAAEgAAAAAAgAAgAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAQACAAAAAAAABAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 24 | 10 | 24 | 1 | 0 | 138.100006 | 2.5012 | 9.23 | 0.428147 | 1 | 0 | 4 | 0.555556 | 6 | 0.006201 | 148.807251 | 0.000799 | 94.189476 | 0.005019 | 4.27389 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C7H3BrF3NO2/c8-4-1-2-6(12(13)14)5(3-4)7(9,10)11/h1-3H
|
ZHLYHEDQTJZYFI-UHFFFAOYSA-N
|
[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F]
|
O=[N+]([O-])c1ccc(Br)cc1C(F)(F)F
|
c1ccccc1
|
C7H3BrF3NO2
|
AAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAYAAEAAAJAAAAAAAACAABAAAAAAAgAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAEAAAABAAAAAAAAABACAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAABAgAAAAAAAAAAAAAAAAAAAAgAAAAAAAAEAAAgIAAAAAAAAAAAAAA==
| 14 | 17 | 14 | 17 | 1 | 1 | 268.929993 | 3.3761 | 43.139999 | 0.579542 | 2 | 0 | 1 | 0.142857 |
##TITLE=5-Bromo-2-nitrobenzotrifluoride
##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=344-38-7
##$NIST MASS SPEC NO=343315
##MOLFORM=C7 H3 Br F3 N O2
##MW=269
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=12
##LASTX=272
##FIRSTY=30
##MAXX=272
##MINX=12
##MAXY=9999
##MINY=20
##NPOINTS=111
##PEAK TABLE=(XY..XY)
12,30 14,60 16,80 26,90
30,6456 31,300 37,641 38,661
39,90 44,20 46,470 49,300
50,1051 51,230 52,40 56,160
57,240 60,60 61,460 62,510
63,741 64,80 68,320 69,1641
70,40 72,50 73,621 74,2903
75,3683 76,571 77,90 79,220
80,210 81,390 82,130 85,90
86,80 87,210 88,160 91,30
92,220 93,681 94,1401 95,120
99,731 100,80 103,60 104,160
105,90 106,130 107,100 108,60
109,50 111,40 112,90 113,120
117,170 118,280 119,130 122,30
123,340 124,180 125,2082 126,160
128,40 129,100 130,70 131,250
132,3023 133,250 135,60 137,60
138,70 141,50 143,2012 144,9999
145,731 152,30 153,120 154,110
155,130 156,160 158,150 159,40
160,150 161,60 163,60 173,80
175,60 192,70 194,70 211,1872
212,160 213,1802 214,120 223,2422
224,210 225,2262 226,160 239,3823
240,330 241,3733 242,310 250,210
252,220 253,280 255,220 269,3793
270,330 271,3793 272,350
##END=
| 11 | 0.01311 | 377.687927 | 0.001045 | 149.817963 | 0.004472 | 2.120134 |
344-38-7
|
4-bromo-1-nitro-2-(trifluoromethyl)benzene;344-38-7;SBB009973;5-Bromo-2-nitrobenzotrifluoride;JRD-0124;ZINC00056814;365785_ALDRICH
|
4-bromo-1-nitro-2-(trifluoromethyl)benzene
|
NIST_Full
| 0train
|
||
InChI=1S/C6H8N2O2/c1-10-6(9)5-2-3-7-8-4-5/h2-3,8H,4H2,1H3
|
HESIKIFOYLHRBD-UHFFFAOYSA-N
|
[C][O][C][=Branch1][C][=O][C][=C][C][=N][N][C][Ring1][=Branch1]
|
COC(=O)C1=CC=NNC1
|
C1=CCNN=C1
|
C6H8N2O2
|
AAEAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAgAAAAgQAAIAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAABAAAAACAAAAAAAAAAAAAAAAAAIAAAAAAAgAAAAAAAAAEAEAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAQAAAAAAQAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAEAAAAAAAAAAAAAAgCAAAAAAAAAAAAAgAAAACgAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 18 | 10 | 18 | 1 | 0 | 140.059998 | -0.3252 | 50.689999 | 0.507448 | 4 | 1 | 1 | 0.333333 | 9 | 0.004858 | 195.9245 | 0.000666 | 123.934822 | 0.002738 | 3.655498 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H11NO/c1-3-4-7-6(2)8(10)5-9-7/h3-4,7,9H,2,5H2,1H3
|
HTXYJFMKFBTKRP-UHFFFAOYSA-N
|
[C][C][=C][C][N][C][C][=Branch1][C][=O][C][Ring1][=Branch1][=C]
|
CC=CC1NCC(=O)C1=C
|
C=C1CNCC1=O
|
C8H11NO
|
AAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAABAQAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAABAAQAABAAAAAAAAAgAAAAAAAAAAAAAAAEAAAAAAAAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAAAAAQAAAIAAAAAAAAAAAAAEAAAAAIAAAAAAAAAAAAAAABABBAAAAAAAAAAAAAAAAAAAAEIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 21 | 10 | 21 | 1 | 0 | 137.080002 | 0.6596 | 29.1 | 0.42465 | 2 | 1 | 1 | 0.375 | 7 | 0.006284 | 193.434265 | 0.000666 | 109.307259 | 0.002726 | 4.524675 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C13H12N2/c14-15-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,14H2
|
QYCSNMDOZNUZIT-UHFFFAOYSA-N
|
[N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
NN=C(c1ccccc1)c1ccccc1
|
N=C(c1ccccc1)c1ccccc1
|
C13H12N2
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAIAAAAAAAAAEAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAIAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABACAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAQgAAAAAAAAAAAAAAAAACAAAAAAAAAA==
| 15 | 27 | 16 | 28 | 2 | 2 | 196.100006 | 2.3977 | 38.380001 | 0.446814 | 2 | 1 | 2 | 0 |
##TITLE=Methanone, diphenyl-, hydrazone
##JCAMP-DX=4.24
##DATA TYPE=MASS SPECTRUM
##ORIGIN=Japan AIST/NIMC Database- Spectrum MS-NW-9495
##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=5350-57-2
##$NIST MASS SPEC NO=235756
##MOLFORM=C13 H12 N2
##MW=196
##$NIST SOURCE=MSDC
##XUNITS=M/Z
##YUNITS=RELATIVE INTENSITY
##XFACTOR=1
##YFACTOR=1
##FIRSTX=27
##LASTX=198
##FIRSTY=70
##MAXX=198
##MINX=27
##MAXY=9999
##MINY=10
##NPOINTS=105
##PEAK TABLE=(XY..XY)
27,70 28,109 38,30 39,199
40,20 41,20 43,20 50,239
51,1129 52,109 53,10 54,10
57,40 61,10 62,80 63,249
64,80 65,259 66,239 67,30
69,109 70,70 71,10 74,119
75,149 76,419 77,3859 78,329
79,10 81,70 82,219 83,129
84,40 85,30 86,50 87,80
88,50 89,149 90,60 91,299
92,519 93,909 94,60 96,30
97,70 98,159 99,20 100,10
101,20 102,60 103,199 104,189
105,50 106,10 110,10 111,10
113,60 114,30 115,179 116,20
117,20 118,649 119,1119 120,90
125,10 126,60 127,50 128,60
129,10 130,10 137,20 138,20
139,209 140,50 141,50 142,10
143,10 150,40 151,229 152,479
153,169 154,50 155,10 162,20
163,209 164,249 165,3659 166,739
167,249 168,149 169,50 170,10
176,10 177,90 178,539 179,1179
180,2069 181,359 182,30 193,20
194,60 195,3729 196,9999 197,1529
198,99
##END=
| 7 | 1.420323 | 404.976868 | 0.001372 | 74.214149 | 0.00546 | 1.783199 |
5350-57-2
|
di(phenyl)methylidenehydrazine;di(phenyl)methanone hydrazone;5350-57-2;CBDivE_000311;ZINC00270781;12755_FLUKA;Benzophenone hydrazone;Benzophenone, hydrazone;Methanone, diphenyl-, hydrazone;NSC43;Diphenyldiazomethane precursor;Diphenylmethanone hydrazone;EINECS 226-321-8;NSC 43;Benzophenonehydrazone;AE-848/30735021;Benzophenone, hydrazone (6CI,7CI,8CI);B9602_ALDRICH;AI3-52536;MLS001181010;SMR000475984;Diphenyl ketone hydrazone;SBB007642
|
di(phenyl)methylidenehydrazine
|
NIST_Full
| 0train
|
||
InChI=1S/C14H22N2O/c1-5-10-9-6-7-11(12(10)15)16-13(17-8-9)14(2,3)4/h1,9-12H,6-8,15H2,2-4H3
|
WNXSQFJLBUECJA-UHFFFAOYSA-N
|
[C][C][Branch1][C][C][Branch1][C][C][C][=N][C][C][C][C][Branch1][Branch1][C][O][Ring1][Branch2][C][Branch1][Ring1][C][#C][C][Ring1][#Branch2][N]
|
CC(C)(C)C1=NC2CCC(CO1)C(C#C)C2N
|
C1=NC2CCC(CC2)CO1
|
C14H22N2O
|
AAAAAAIAAAAAAAAABAQEAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAMAAAAAAAIAAAAAAAAAAAAAIAAAAAAAAAIAAAAAAAAAAAEABAAAAAACAAAAAAEAAAAAAAAAAAAAAAAAEAAAAAAQCEAAAAAAAEAAIAAAAAgABACAAgAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAIAAIAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAgEAAAEAAAAACAAAAAAAAAAAAAAAAAAAgA==
| 17 | 39 | 18 | 40 | 3 | 0 | 234.169998 | 1.8165 | 47.610001 | 0.649849 | 3 | 1 | 0 | 0.785714 | 11 | 2.567978 | 361.398956 | 0.001143 | 181.725555 | 0.006594 | 5.558516 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C8H13NO/c1-8(2)7-4-3-6(10)5-9(7)8/h7H,3-5H2,1-2H3
|
RDXPSNGFGMYFPH-UHFFFAOYSA-N
|
[C][C][Branch1][C][C][C][C][C][C][=Branch1][C][=O][C][N][Ring1][=Branch2][Ring1][#Branch1]
|
CC1(C)C2CCC(=O)CN12
|
O=C1CCC2CN2C1
|
C8H13NO
|
AAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAABAAECQAAAAAAAAAAAAAAgAAAAAkgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAEAIAAAAAAEABAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAEAAAAAAAAAEAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAA==
| 10 | 23 | 11 | 24 | 2 | 0 | 139.100006 | 0.8121 | 20.08 | 0.462773 | 2 | 0 | 0 | 0.875 | 7 | 0.014269 | 185.696609 | 0.000716 | 118.307259 | 0.002573 | 4.168904 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C13H17NO/c1-8-4-12(3)5-10(8)9(2)11(12)13(6-14)7-15-13/h8,10H,4-5,7H2,1-3H3
|
NMABYYUBFHLTMK-UHFFFAOYSA-N
|
[C][C][C][C][Branch1][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][#Branch1][C][Branch1][Branch1][C][O][Ring1][Ring1][C][#N]
|
CC1CC2(C)CC1C(C)=C2C1(CO1)C#N
|
C1=C(C2CO2)C2CCC1C2
|
C13H17NO
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAQAAAAAAAAAAAAAAAAABAAABAAAAAAAAAAAAAAAAAAACgAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAEAhAAAAAAAAAAAAAAAAABAAAAQAAAAAAAAAAgAAAAAAEAAAAAAAAAAAAAAAAoAAAAAEgAAAAAAAAAAAABAABAAAAAAAAAAAQAAAAAABAAAACAAAAAAAAAAABABAAAAAAAAAQAAAAAAAAAAAAAAEAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAQAAAAAAAAAgAAAAAAACAAAAAAAAAAAAAAAAAAAAAAA==
| 15 | 32 | 17 | 34 | 3 | 0 | 203.130005 | 2.66148 | 36.32 | 0.484965 | 2 | 0 | 1 | 0.769231 | 9 | 1.943309 | 399.249237 | 0.001073 | 158.078445 | 0.005554 | 5.882498 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C7H10N2O/c1-3-6(2)4-5-7(8)9-10/h1,4-6,10H,2H3,(H2,8,9)
|
DBGYBVJOASMFKP-UHFFFAOYSA-N
|
[C][C][Branch1][=Branch2][C][=C][C][=Branch1][C][=N][N][O][C][#C]
|
CC(C=CC(=N)NO)C#C
|
C7H10N2O
|
AgAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAIAAAAAAABABAACAAAAAAAAAAAAAAAIAAAAAAAAAAAEAAABAACAAAAAAAAEAAAAAAAAAAAAAAAgEAAAAAAQAAAAAAAQIAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACBAAAAAAIAAAAAAAAAAAAAAAQAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 20 | 9 | 19 | 0 | 0 | 138.080002 | 0.76797 | 56.110001 | 0.228297 | 2 | 3 | 2 | 0.285714 | 8 | 0.004025 | 178.535355 | 0.00071 | 94.425049 | 0.002707 | 5.038152 |
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C11H12N2O3/c1-2-7-3-4-14-9(7)5-10-11-8(6-15-10)12-13-16-11/h3,6,9H,2,4-5H2,1H3
|
HUMYICWBNRXANZ-UHFFFAOYSA-N
|
[C][C][C][=C][C][O][C][Ring1][Branch1][C][C][=C][O][N][=N][C][Ring1][Branch1][=C][O][Ring1][Branch2]
|
CCC1=CCOC1CC1=C2ON=NC2=CO1
|
C1=CC(Cc2occ3nnoc23)OC1
|
C11H12N2O3
|
AACAAAAAAAAAAAEBAAAAACAAAAAAAAAAAAAAAAAABAEAAAAAQAAAAAAAAAACAAoEAwAAAAAAAAAABAAAAABAAAgAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAgAAgAAAAAQAAABAAAAAAAAQAAAAAEAAAAAAAAAAAAAAAAgAAAAAAgAAAAACAAAhAEAAABAAAQAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAIACAAAAIAAAAAAAAAgAAAAAAAAAAIAAAAAAAAAAAAAAAAA==
| 16 | 28 | 18 | 30 | 3 | 2 | 220.080002 | 2.0935 | 61.290001 | 0.741 | 5 | 0 | 3 | 0.454545 | 12 | 0.128523 | 526.055603 | 0.001063 | 184.954376 | 0.006414 | 4.676489 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C6H10O/c7-5-4-6-2-1-3-6/h5-6H,1-4H2
|
GBTLVTGTSKWGCQ-UHFFFAOYSA-N
|
[O][=C][C][C][C][C][C][Ring1][Ring2]
|
O=CCC1CCC1
|
C1CCC1
|
C6H10O
|
AAAAIAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAYAAgQAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAEAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 7 | 17 | 7 | 17 | 1 | 0 | 98.07 | 1.3755 | 17.07 | 0.476649 | 1 | 0 | 2 | 0.833333 | 4 | 0.005053 | 64.580269 | 0.000604 | 43.679699 | 0.001551 | 2.487497 |
2-cyclobutylacetaldehyde;2-cyclobutylethanal
|
2-cyclobutylacetaldehyde
|
GDB10_2.2M_Full
| 0train
|
||||
InChI=1S/C8H11NO/c1-10-6-8-4-2-7(9-8)3-5-8/h2-5,7,9H,6H2,1H3
|
YJXFVZBEQLBCDC-UHFFFAOYSA-N
|
[C][O][C][C][N][C][Branch1][Branch1][C][=C][Ring1][Branch1][C][=C][Ring1][#Branch1]
|
COCC12NC(C=C1)C=C2
|
C1=CC2C=CC1N2
|
C8H11NO
|
AAQAAAAAAAAAAAEAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAIAAAAAAAAAgAAAAAAAAABAAAAAAAAAAAAAAAgAAgAAgAAEgIACAAAAAQAAAAAAAAAAAAAAAAAAAAAACAAAEAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAgAAAAAAAEAAAAAAAAAAAAAAAAAAAA==
| 10 | 21 | 11 | 22 | 2 | 0 | 137.080002 | 0.4694 | 21.26 | 0.558492 | 2 | 1 | 2 | 0.5 | 7 | 0.0133 | 181.434265 | 0.000695 | 96.307259 | 0.002444 | 5.342918 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C12H12N2O/c1-8-2-4-10(6-13)15-7-9-3-5-11-12(9)14(8)11/h3,5,8-12H,7H2,1H3
|
HHOICHJHAIUHBT-UHFFFAOYSA-N
|
[C][C][C][#C][C][Branch1][#C][O][C][C][C][=C][C][C][Ring1][Branch1][N][Ring1][N][Ring1][Ring1][C][#N]
|
CC1C#CC(OCC2C=CC3C2N13)C#N
|
C1#CCN2C3C=CC(COC1)C32
|
C12H12N2O
|
AAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAEAFAAAAAAAAAAAAAAAAARAAAQAAAQAAAEAAAAAAAAAAECAAAAAAAAAAAAAABgAAAAAAgAACAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAACAAACAAAAAAAAAAAAAhAAAQAAAAAAAAoAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAgAAAAASCAAAAAACAAAAAgAAAAAAAA==
| 15 | 27 | 17 | 29 | 3 | 0 | 200.089996 | 0.53948 | 36.029999 | 0.325118 | 3 | 0 | 0 | 0.583333 | 12 | 0.073918 | 411.563629 | 0.001065 | 202.728806 | 0.005678 | 6.673919 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C6H7N3O/c1-2-5(10)3-6(8)9-4-7/h1,4H,3H2,(H3,7,8,9)
|
MMPOYAQZPYFKNZ-UHFFFAOYSA-N
|
[N][=C][N][C][=Branch1][C][=N][C][C][=Branch1][C][=O][C][#C]
|
N=CNC(=N)CC(=O)C#C
|
C6H7N3O
|
AAAAAAAAAABAAAEAAAAAAAAAIAAAAAAAAgAAAAAgAAAgAAAACIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAABAAABABAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAACAAAAAAAAEAEAAAAAAAAAAAAAAAAAAAAAQAAAAAAAQAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 17 | 9 | 16 | 0 | 0 | 137.059998 | -0.24726 | 76.800003 | 0.216995 | 3 | 3 | 3 | 0.166667 | 7 | 0.00457 | 201.528687 | 0.000705 | 113.670166 | 0.002711 | 4.878517 |
GDB10_2.2M_Full
| 0train
|
|||||||
InChI=1S/C5H5N3O/c6-3-8-5-4(9)1-2-7-5/h1-3H,(H2,6,7,8,9)
|
ALMNACUYNJWEGK-UHFFFAOYSA-N
|
[N][=C][N][=C][N][C][=C][C][Ring1][Branch1][=O]
|
N=CN=C1NC=CC1=O
|
N=C1NC=CC1=O
|
C5H5N3O
|
AAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAgBAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAACAAAAAAAAAABQAAAAAAAAAAAIAAAAAAAAAACAAAAABAAAAABAAAAAIAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAABAAgAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAACAAAAAAAEAAAAgAAAAAAAAAAAAIAAAAAAAAAAAAAAA==
| 9 | 14 | 9 | 14 | 1 | 0 | 123.040001 | -0.32203 | 65.309998 | 0.370355 | 2 | 2 | 1 | 0 | 7 | 0.004599 | 204.248642 | 0.000703 | 126.578682 | 0.002414 | 4.637493 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C13H22N4/c1-3-12(5-6-14)9-11(17-8-7-15)13(16,4-2)10-12/h1,11,17H,4-6,8-10,14,16H2,2H3
|
RWJCZEDKFQRBMH-UHFFFAOYSA-N
|
[C][C][C][Branch1][C][N][C][C][Branch1][Ring2][C][C][N][Branch1][=Branch2][C][C][Ring1][=Branch2][N][C][C][#N][C][#C]
|
CCC1(N)CC(CCN)(CC1NCC#N)C#C
|
C1CCCC1
|
C13H22N4
|
AAAAAAAAABAAAAEAgAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAQAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAABAAAAAEAAAAAAAAAAAEAAAAAAAQAAAAhAAAAAAAAAAAAAAAAABACQAAAAAAAAAAAAAAAAAwCEAAAAAAAEAgAAAIAAgAAAAAEgAAAAIAAAAAAAAAAQAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAABAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAIAAAABAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAACBAAACAAAAAAAAAAAAAAAAAAAAAAAAAAACAA==
| 17 | 39 | 17 | 39 | 1 | 0 | 234.179993 | 0.33788 | 87.860001 | 0.472569 | 4 | 3 | 5 | 0.769231 | 9 | 0.279937 | 340.309082 | 0.001001 | 177.483948 | 0.006908 | 5.14145 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C8H13N5O2/c1-3-5(2-4(14)6(9)10)15-8(12)13-7(3)11/h4,14H,2H2,1H3,(H3,9,10)(H3,11,12,13)
|
ZQLUMAMVEOMENR-UHFFFAOYSA-N
|
[C][C][=C][Branch1][O][C][C][Branch1][C][O][C][Branch1][C][N][=N][O][C][Branch1][C][N][=N][C][Ring1][=N][=N]
|
CC1=C(CC(O)C(N)=N)OC(N)=NC1=N
|
N=c1ccocn1
|
C8H13N5O2
|
AgAAAAAAAAAAgAEAAAAAAAAQAAAAAAAAAAAAAAgAABAAAAAIABAAAAAAAAAAAACEAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAACAAAAAAAEAAAAAAAAACAAQAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAgAAAAAAAQAAAAAAAAAICAAAAAAQAAAAAAAAAAAAAABAAAAAAAAAABAAAAAAAAAAAAACAAAAAACAAAAAAAAAAAAAAAAQACAAAAAAAAAAAAgAgAAEAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 15 | 28 | 15 | 28 | 1 | 1 | 211.110001 | -1.11594 | 146 | 0.317344 | 6 | 5 | 3 | 0.375 | 10 | 0.018986 | 486.540771 | 0.000963 | 189.371765 | 0.005343 | 4.43579 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C5H5Cl2N/c6-5(7)3-4(5)1-2-8/h4H,1,3H2
|
METYSMJJRFRDPP-UHFFFAOYSA-N
|
[N][#C][C][C][C][C][Ring1][Ring1][Branch1][C][Cl][Cl]
|
N#CCC1CC1(Cl)Cl
|
C1CC1
|
C5H5Cl2N
|
AAAAAAAAAAAAAAEAAAASAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAChAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAEgAAQAAAAAAAAAAAAgAAAAAEAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 8 | 13 | 8 | 13 | 1 | 0 | 148.979996 | 2.09388 | 23.790001 | 0.524674 | 1 | 0 | 1 | 0.8 | 5 | 0.005543 | 135.854324 | 0.000607 | 76.18338 | 0.001822 | 3.992118 |
2-(2,2-dichlorocyclopropyl)acetonitrile;2-(2,2-dichlorocyclopropyl)ethanenitrile;2,2-Dichlorocyclopropylacetonitrile
|
2-(2,2-dichlorocyclopropyl)acetonitrile
|
NIST_Full
| 0train
|
||||
InChI=1S/C7H12N2O/c1-9-6-5-2-4(3-8)10-7(5)6/h2,5-7,9H,3,8H2,1H3
|
XXSHIXSRGVZJSJ-UHFFFAOYSA-N
|
[C][N][C][C][O][C][Branch1][Ring1][C][N][=C][C][Ring1][Branch2][Ring1][#Branch1]
|
CNC1C2OC(CN)=CC12
|
C1=CC2CC2O1
|
C7H12N2O
|
AAAAAAAAAAAAAAEAAAAAAAAAAAAAABAAAAAAIAAAAAAAACAACAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAUAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAgAAAAIAgAAAAAAwAAAAAAAAAAAAAAAQAIAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAABAAAAAAAEAAAAAAAAQAAAAAAAAAAAAAAAAAAAACQAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAABAAAAAA==
| 10 | 22 | 11 | 23 | 2 | 0 | 140.089996 | -0.5544 | 47.279999 | 0.540531 | 3 | 2 | 2 | 0.714286 | 8 | 0.005933 | 178.444916 | 0.000665 | 133.215775 | 0.002854 | 4.964013 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H11NO/c1-9-6-4-5-2-3-10-8(5)7(6)9/h2,6-8H,3-4H2,1H3
|
IABWTBDBCRIERH-UHFFFAOYSA-N
|
[C][N][C][C][C][=C][C][O][C][Ring1][Branch1][C][Ring1][=Branch2][Ring1][Branch2]
|
CN1C2CC3=CCOC3C12
|
C1=C2CC3NC3C2OC1
|
C8H11NO
|
AggAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAIAABACAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAAgAAAAAAgAAAAEAAAAAAAICAAAAAAAAAAAAAAAAAAAAAAAAAAQAABAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAIAAAAAAIAAAAAAAAAgAAAAAIAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 21 | 12 | 23 | 3 | 0 | 137.080002 | 0.3979 | 12.24 | 0.353657 | 2 | 0 | 0 | 0.75 | 9 | 0.009031 | 211.303131 | 0.000701 | 143.480438 | 0.00291 | 5.097555 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C5H9N3O2/c1-6-5-8-7-2-4(9)3-10-5/h7H,2-3H2,1H3,(H,6,8)
|
YBSGLZCTPWDKOO-UHFFFAOYSA-N
|
[C][N][C][=N][N][C][C][=Branch1][C][=O][C][O][Ring1][Branch2]
|
CNC1=NNCC(=O)CO1
|
O=C1CNN=COC1
|
C5H9N3O2
|
AIAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAABAAAAAAAAAAEAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAQAAAgAAIAAAAgBAEAACAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAQAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAQEAAAAAAAAAAAgQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAACAgAAAAAAAAAAAAAAAAAAAAA==
| 10 | 19 | 10 | 19 | 1 | 0 | 143.070007 | -1.3343 | 62.720001 | 0.440571 | 5 | 2 | 0 | 0.6 | 9 | 0.004196 | 166.276001 | 0.00069 | 151.712769 | 0.002754 | 4.093768 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C12H19N3S2/c1-3-10(14)12(15)11-7-9(13)6-8(2)16-4-5-17-11/h4-7,10,12-13H,3,14-15H2,1-2H3
|
UKIPKECWXWEJOH-UHFFFAOYSA-N
|
[C][C][C][Branch1][C][N][C][Branch1][C][N][C][=C][C][=Branch1][C][=N][C][=C][Branch1][C][C][S][C][=C][S][Ring1][O]
|
CCC(N)C(N)C1=CC(=N)C=C(C)SC=CS1
|
N=c1ccsccscc1
|
C12H19N3S2
|
AkAABAAAAAAAAAEAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAACBQAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAQAAAAAAAAAAAAAAAAACAAAAAAAAACAAAAAAAAgAAAAAAAIAEAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAgAAAAAAAAAAAAAAIAAIAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAQAAAAUAgAAAAAAAAAAAAAAAAAAAAQgAAAAEAAAAAAAAACAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAQAAAAAAAAAAA==
| 17 | 36 | 17 | 36 | 1 | 1 | 269.100006 | 2.45899 | 75.889999 | 0.788104 | 5 | 3 | 3 | 0.416667 | 11 | 0.067425 | 463.035675 | 0.001053 | 185.902237 | 0.006702 | 4.714751 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C12H17NO4/c1-5-12(4,8(2)15)13-6-9(16)11(3,7-14)10(13)17/h1,9,14,16H,6-7H2,2-4H3
|
MWDUOYJSISDMEI-UHFFFAOYSA-N
|
[C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][Ring1][C][#C][N][C][C][Branch1][C][O][C][Branch1][C][C][Branch1][Ring1][C][O][C][Ring1][=Branch2][=O]
|
CC(=O)C(C)(C#C)N1CC(O)C(C)(CO)C1=O
|
O=C1CCCN1
|
C12H17NO4
|
AAAAAAAAAAAAAAEIAAAEBAAAAACAAAAAAAAAQAAAAIAAAAAAAAAABAAAAAAAAAQQAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAABAAAQAAAAAAIAABBAAAAAIAAAAAAAAAAAAAIAAACCECAAAAAAEAAAAAAAAoAAAAAEgAAAAAAACABAAAAAAAAAAAAAAAAAABAAAIABAAAAAAAAAAAAAAAABAAAAAiAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAA==
| 17 | 34 | 17 | 34 | 1 | 0 | 239.119995 | -0.831 | 77.839996 | 0.630072 | 4 | 2 | 3 | 0.666667 | 11 | 0.133996 | 399.800049 | 0.001137 | 219.215775 | 0.00718 | 4.783082 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C7H13N3/c1-3-7-4-8-9-6-10(2)5-7/h5-6,8H,3-4H2,1-2H3
|
NKZWNAQEYINFAF-UHFFFAOYSA-N
|
[C][C][C][=C][N][Branch1][C][C][C][=N][N][C][Ring1][Branch2]
|
CCC1=CN(C)C=NNC1
|
C1=CNC=NNC1
|
C7H13N3
|
AAEACAAAAAAAAAEAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAQAAAAAAEACAAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAECAAAAAAAAAAAAAAAAAAAAAAgAAAAAAACQAAAACAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAABAAAAAAAAAAAAAAAAACAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAiAAAAAAAAAAAAAAgAAAACAAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 23 | 10 | 23 | 1 | 0 | 139.110001 | 0.7586 | 27.629999 | 0.580443 | 3 | 1 | 1 | 0.571429 | 9 | 0.00437 | 160.234161 | 0.000663 | 117.036316 | 0.002658 | 4.317566 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C6H9NO3/c8-5-7-6-3-9-1-2-10-4-6/h3,5H,1-2,4H2,(H,7,8)
|
YSLAPBXEQWSVND-UHFFFAOYSA-N
|
[O][=C][N][C][=C][O][C][C][O][C][Ring1][#Branch1]
|
O=CNC1=COCCOC1
|
C1=COCCOC1
|
C6H9NO3
|
AAAAAAAAAAAAAAAAAAAAABEAAAAAAAAAAAAAAAAAAAAQAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAIAAAAAAAAAAAAAAIAAEAABAEAAABAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAEAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAgAAAAQAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAABABAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAQAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 19 | 10 | 19 | 1 | 0 | 143.059998 | -0.3794 | 47.560001 | 0.535895 | 3 | 1 | 2 | 0.5 | 7 | 0.00525 | 153.071915 | 0.000783 | 137.326813 | 0.002834 | 3.809456 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C14H12N2O2/c17-15-13(11-7-3-1-4-8-11)14(16-18)12-9-5-2-6-10-12/h1-10,17-18H/b15-13-,16-14+
|
JJZONEUCDUQVGR-VCFJNTAESA-N
|
[O][/N][=C][Branch1][=C][C][=Branch1][Ring1][=N][\O][\C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][C][=C][C][=C][Ring1][=Branch1]
|
O/N=C(C(=N\O)\c1ccccc1)/c1ccccc1
|
N=C(C(=N)c1ccccc1)c1ccccc1
|
C14H12N2O2
|
AAAAAAAAAAAAAAAAAAgAAAAAAAAAACAAAAAACAAAAAAAAAAAAAAAAAAAgAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAIAAAAAAAAAAIAIAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAACCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAEAAAAAAAAAAAAAAAAAAAAAABAAAAAgAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAACAAAAAAAAAA==
| 18 | 30 | 19 | 31 | 2 | 2 | 240.089996 | 2.7434 | 65.18 | 0.491884 | 4 | 2 | 3 | 0 | 8 | 2.117523 | 509.362579 | 0.001286 | 92.875931 | 0.004576 | 2.09497 |
NIST_Full
| 0train
|
||||||
InChI=1S/C9H8O/c1-3-4-9-5-6-10-8(2)7-9/h1,4-7H,2H3
|
WIQABLMXLYVGRW-UHFFFAOYSA-N
|
[C][C][=C][C][=Branch1][Ring2][=C][C][#C][C][=C][O][Ring1][=Branch2]
|
CC1=CC(=CC#C)C=CO1
|
C=C1C=COC=C1
|
C9H8O
|
AAAAAAAAAAAAAFAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAABAAAAAAAAAAAAAAAEARABAAAAAAAAAAAAAAAAAAAAAgAAAAAAAQAAAACAACQACAAAAAEAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAACAAAAAAAAAAgAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAEAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 18 | 10 | 18 | 1 | 0 | 132.059998 | 1.9937 | 9.23 | 0.457867 | 1 | 0 | 0 | 0.111111 | 6 | 0.006357 | 248.392059 | 0.000632 | 99.774437 | 0.002739 | 4.509727 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C6H9NO3/c7-5-1-4(8)2-10-3-6(5)9/h1,6,9H,2-3,7H2
|
WDBUTMKTVZTFAL-UHFFFAOYSA-N
|
[N][C][=C][C][=Branch1][C][=O][C][O][C][C][Ring1][Branch2][O]
|
NC1=CC(=O)COCC1O
|
O=C1C=CCCOC1
|
C6H9NO3
|
AAAAAAAAAAEAABAAAAAAAAIAAAAAAAAAAAAAAAAABAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAMAAAAAAAAAAAAAAIAAAAABAEAAAAAAAAAAAAAEAAAAAAAAIAAAAAAAAAAAAACAAAAAEAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAIAAAAAAIAQAAAAAAAAAAAAAAAABAAAAAAQAAAAAACAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAACAAAAAAAAAAAAAAAAAAAAA==
| 10 | 19 | 10 | 19 | 1 | 0 | 143.059998 | -1.2108 | 72.550003 | 0.445966 | 4 | 2 | 0 | 0.5 | 7 | 0.538082 | 175.831741 | 0.000845 | 132.00325 | 0.002718 | 4.17868 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H13N/c1-6-4-3-5-8(6)7(2)9-8/h3-4,6-7,9H,5H2,1-2H3
|
YVUZYDGLYYXINC-UHFFFAOYSA-N
|
[C][C][N][C][Ring1][Ring1][C][C][=C][C][Ring1][Branch1][C]
|
CC1NC11CC=CC1C
|
C1=CCC2(C1)CN2
|
C8H13N
|
AAAAAAAEACAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAEAAAAAAAAAAAAAAAAgAAAAAEgAACQAAAAQAAQAAAAAAAAAAAAAAAAAAACAAAAAAACAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAgAAAAAA==
| 9 | 22 | 10 | 23 | 2 | 0 | 123.099998 | 1.3129 | 21.940001 | 0.380522 | 1 | 1 | 0 | 0.75 | 6 | 0.010093 | 161.950577 | 0.000652 | 93.892227 | 0.002371 | 5.303718 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C14H24N2O/c1-4-7-10-16-11-8-9-14(5-2,17-6-3)12-15-13-16/h1,13H,5-12H2,2-3H3
|
WJKYWGSDIZEBCK-UHFFFAOYSA-N
|
[C][C][O][C][Branch1][Ring1][C][C][C][C][C][N][Branch1][Branch1][C][C][C][#C][C][=N][C][Ring1][=C]
|
CCOC1(CC)CCCN(CCC#C)C=NC1
|
C1=NCCCCCN1
|
C14H24N2O
|
AAAAAAAAAAAAAAEAgAAAAAAAAAAAAAAAAAAAAABAAAAAAAAAUAAAAAAAAAAAAAAkAAAAIAAAAAAAAAAAAAAAAAAQAABAAAAAgAAAAAAAAAAAAgAABACAAggAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAACECAAAAAAEAAAAAQAAAQAAAAEgAAAAAAAAAAAAACAAQAAAAAAAAAAEAAAAAAAAAAAAAAAAEAgAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAACAAIAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAIAAAAAABAAAIAAA==
| 17 | 41 | 17 | 41 | 1 | 0 | 236.190002 | 2.3191 | 24.83 | 0.684348 | 3 | 0 | 5 | 0.785714 | 11 | 0.04966 | 282.437012 | 0.001066 | 187.333572 | 0.006864 | 4.166612 |
GDB17_50M_Random_Sample_100k
| 0train
|
||||||
InChI=1S/C5H7N3O2/c1-3-4(7-2-9)5(6)8-10-3/h2H,1H3,(H2,6,8)(H,7,9)
|
NUZHTARFCJBHHF-UHFFFAOYSA-N
|
[C][C][=C][Branch1][Ring2][N][C][=O][C][Branch1][C][N][=N][O][Ring1][=Branch2]
|
CC1=C(NC=O)C(N)=NO1
|
c1cnoc1
|
C5H7N3O2
|
AAAAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAEQAAAAAAABAAAAAAAAAAAkAAAAAAAAAAAgIQAAAAAAAAAAAAABAAAAAAAAAAAAAAAABAEAAABAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAgAAAAAAAAAAAAAAAQAIAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAABABAAAAAAAAAAAKAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 17 | 10 | 17 | 1 | 1 | 141.050003 | 0.13352 | 81.150002 | 0.573495 | 4 | 2 | 2 | 0.2 | 9 | 0.004619 | 296.086853 | 0.000766 | 144.814255 | 0.002735 | 3.108869 |
GDB10_2.2M_Full
| 0train
|
||||||
InChI=1S/C8H9NO/c1-8(4-9)5-2-3-6(8)7(5)10/h2-3,5-7,10H,1H3
|
VBMHLODQEOXNIN-UHFFFAOYSA-N
|
[C][C][Branch1][Ring1][C][#N][C][C][=C][C][Ring1][#Branch1][C][Ring1][Branch1][O]
|
CC1(C#N)C2C=CC1C2O
|
C1=CC2CC1C2
|
C8H9NO
|
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABAAABAAIAAAAAAAAAAAABAAABAAAAAAAAAAAAAAAAABAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAEgAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIABAAAAAAAAAgAAAAAAAABAAAAAAAAAQAAAACABAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
| 10 | 19 | 11 | 20 | 3 | 0 | 135.070007 | 0.69298 | 44.02 | 0.496558 | 2 | 1 | 0 | 0.625 | 6 | 0.020656 | 224.13237 | 0.00071 | 75.248367 | 0.002337 | 5.272723 |
GDB10_2.2M_Full
| 0train
|
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