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2,
1,
2,
4,
17,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
Cc1ccc5cc1.C65.n16ccc2c(cnc3ccnn32)c1=O
|
[
290.116761068,
0.11764705882352941,
5,
0,
4,
5,
22,
2,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
CC(=NNC4=O)C12CC3CC(CC(C3)C1)C2.c14ccc(S5(=O)=O)cc1.N15CCCC1
|
[
429.20861285200004,
0.6521739130434783,
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1,
6,
7,
30,
5,
0,
4,
1,
5,
1,
0,
1,
4,
1,
5
] |
C[C@H]1CC[C@@H]5C1(C)C.C5C6=O.O63.C34.c14ccccc1
|
[
260.177630008,
0.5882352941176471,
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0,
2,
2,
19,
4,
0,
1,
0,
1,
1,
0,
1,
1,
0,
1
] |
CCCC1.[Si]12(C)C.C32(CCC)[Si](C)C.[Si]3(C)(C)CCCC
|
[
343.26725596600005,
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0,
0,
3,
21,
11,
1,
0,
0,
0,
0,
0,
0,
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0,
0
] |
CC(C)C4.C14OCCCC1N=C(O)N1CCOC3C1.c13nccs1
|
[
353.17731272400005,
0.7647058823529411,
6,
1,
3,
7,
24,
4,
0,
0,
2,
2,
0,
1,
1,
0,
2,
2
] |
NC4C5=O.N15CC[C@@H]2C[C@@H]21.C124CC3CC(C1)CC(O)(C3)C2
|
[
290.199428072,
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6,
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21,
2,
0,
5,
1,
6,
0,
0,
0,
5,
1,
6
] |
CO6.c16ccc(C=4cc1.C=4C(O)=Nc1nc5cs1.c15cccnc1
|
[
337.08849772,
0.05555555555555555,
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3,
6,
24,
5,
0,
0,
0,
0,
1,
2,
3,
0,
0,
0
] |
CC4.O74.C76=O.c16c(C)nc2nc3c(c(N)c2c15CCCC3.c15ccc(F)cc1
|
[
379.16960516399996,
0.3181818181818182,
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2,
4,
6,
28,
3,
0,
1,
0,
1,
1,
2,
3,
0,
0,
0
] |
CS7.C175CCCC1.C65.n16nnc2cc4ccc21.C4(=O)O
|
[
291.104147784,
0.5,
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1,
3,
6,
20,
4,
0,
1,
0,
1,
1,
1,
2,
1,
0,
1
] |
CN7C.C7CC3.N634.C4CC#N.C65=O.c15ccc2cc[nH]c2c1
|
[
298.179361324,
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1,
2,
5,
22,
7,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CCC5.N56.C64.c14ccc7c(S3(=O)=O)c1.C7C.N23.C2(C)CC
|
[
312.187149136,
0.625,
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2,
1,
5,
21,
9,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
CCC(C)C(N=C(O)C(C)N)C(O)=NC(C2C(O)=NC(C3C(=O)O.c12ccccc1.c13cnc[nH]1
|
[
486.25906818799996,
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2,
11,
35,
13,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CCC7C(O)=NC1CCCC1.N572.C28.c18ccc(C)cc1.C5(=O)C3.S36.C64.c14ccccc1F
|
[
456.22467751599993,
0.46153846153846156,
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1,
3,
6,
32,
10,
0,
1,
0,
1,
2,
0,
2,
1,
0,
1
] |
CC[C@H]5C.n15c4nc2sc3ccccc3c(=O)c2c1=O.c14cccc([N+](=O)[O-])c1
|
[
407.09397702399997,
0.19047619047619047,
7,
0,
4,
8,
29,
4,
0,
0,
0,
0,
2,
2,
4,
0,
0,
0
] |
O=C3C2Br.c13ccc(F)cc1F.c12ccc(O)nn1
|
[
327.96589600400006,
0.08333333333333333,
4,
1,
2,
7,
19,
3,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
C=C[C@H](N=C(O)[C@H](C)N=C(O)[C@@H](O)C(C)C)C3=O.N3(C)/C=C\C2.c12ccccc1
|
[
401.23145647200005,
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3,
1,
7,
29,
10,
0,
0,
0,
0,
1,
0,
1,
0,
0,
0
] |
O=C1c2ccccc2OCC1N=C(O)C3.C13CC2CCC1C2
|
[
299.152143532,
0.5555555555555556,
4,
1,
4,
4,
22,
3,
0,
2,
1,
3,
1,
0,
1,
2,
0,
2
] |
Cc1ccc(C(O)=NCC4c(O)c1.N43.S3(=O)(=O)c1ccc(Cl)s1
|
[
374.01617664,
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9,
23,
6,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC6C.N16CC[C@H]([NH+]=C(O)N2CCC5CC2)C1.N45.S4(=O)(=O)c1ccccc1
|
[
395.21113827209,
0.631578947368421,
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3,
8,
27,
5,
0,
0,
2,
2,
1,
0,
1,
0,
2,
2
] |
CC(C)CC(N)C2O.C12CC1
|
[
157.146664228,
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2,
3,
1,
2,
11,
4,
0,
1,
0,
1,
0,
0,
0,
1,
0,
1
] |
CC9.O89.C85=O.c15sc2cc7ccc2c1Cl.C67.n16cnc2ccncc21
|
[
371.049525368,
0.16666666666666666,
5,
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4,
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25,
4,
0,
0,
0,
0,
1,
3,
4,
0,
0,
0
] |
CC7.O78.C8C5.C15(C(O)=NC2CCN4CC2)CCC1.C46.C16CC1
|
[
308.246378264,
0.9444444444444444,
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3,
4,
22,
8,
0,
2,
1,
3,
0,
0,
0,
2,
1,
3
] |
Cn1ccnc14.[C@@H]745.N67.C63=O.c13ccc8o1.c18ccccc1F.c15ccc(F)cc1
|
[
393.128883224,
0.09090909090909091,
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4,
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29,
5,
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0,
0,
0,
2,
2,
4,
0,
0,
0
] |
N#C[C@@H]4C3=O.C13CCN5CC1.C5C(F)(F)F.c14nc2ccccc2s1
|
[
367.09661779199996,
0.47058823529411764,
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0,
3,
8,
25,
4,
0,
0,
1,
1,
1,
1,
2,
0,
1,
1
] |
CCC3.C13CCCCN14.C42=O.c12cnc(O)cc1C
|
[
262.168127944,
0.6,
4,
1,
2,
4,
19,
3,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
CON1C(=O)C5Oc2ccccc21.O53.C13OC4C(O)C(O)C1O.C4O
|
[
357.10598118800004,
0.5333333333333333,
10,
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3,
10,
25,
4,
0,
0,
2,
2,
1,
0,
1,
0,
1,
1
] |
Cc1ccc(N=C(O)C4c(Br)c1.O64.C6(=O)C5.[C@@H]15C[C@@H]2CC[C@H]1C2
|
[
379.07830566399997,
0.5555555555555556,
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1,
3,
5,
23,
5,
0,
2,
0,
2,
1,
0,
1,
2,
0,
2
] |
ClCC4.O43.c13ccc2cc1COC/C=C/COCc1cccc(c1)-c1ccnc(n1)N2
|
[
437.1506193080001,
0.25,
6,
1,
4,
7,
31,
3,
0,
0,
1,
1,
2,
1,
3,
0,
0,
0
] |
CCCC8.O84.c14ccc9cc16.C79=O.O73.[C@H]3(C)C(O)=N[C@H]5C.c15ccccc1.O6C
|
[
399.20457302799997,
0.391304347826087,
6,
1,
2,
6,
29,
10,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CC(O)=N[C@H]1[C@@H](O)[C@H](O)[C@@H]6O[C@H]19.O89.C87.[C@@H]17O[C@H](O)[C@H](N=C(C)O)[C@H]5[C@H]1O.O45.[C@@H]14O[C@H]%10[C@H](O)[C@H](O)[C@@H]1O.C%10O.C6O
|
[
586.2221331359999,
0.9090909090909091,
18,
11,
3,
18,
40,
9,
0,
0,
3,
3,
0,
0,
0,
0,
3,
3
] |
C=7c1ccccc16.C=7c1ccccc18.c18ccccc13.c13c2ccccc2c4c2ccccc12.c14ccccc1.c16ccccc19.c19c2ccccc2c5c2ccccc12.c15ccccc1
|
[
836.344301408,
0,
0,
0,
12,
0,
66,
8,
0,
0,
0,
0,
12,
0,
12,
0,
0,
0
] |
CO5.c15ccccc1%10.C%10C9.N79.C78=O.c18ccc4cc1.N24.C62=O.O63.C3C(F)(F)F
|
[
396.129691748,
0.2631578947368421,
6,
2,
2,
9,
28,
7,
0,
0,
0,
0,
2,
0,
2,
0,
0,
0
] |
CCC5.N53.C13CCN4C1=O.c14c(F)cccc1Br
|
[
314.04300345199994,
0.46153846153846156,
3,
1,
2,
5,
18,
4,
0,
0,
1,
1,
1,
0,
1,
0,
1,
1
] |
CC5.N53.c13ncnc4c1Br.N624.C6C(=N)O.C2C(C)C
|
[
329.08512236,
0.5833333333333334,
6,
3,
1,
7,
19,
7,
0,
0,
0,
0,
0,
1,
1,
0,
0,
0
] |
O=S1(=O)CC[C@H]5C1.n15nc(C(O)=NCC7cc16.c17nc2ccccc2[nH]1.c16ccco1
|
[
439.131425152,
0.2857142857142857,
9,
2,
5,
10,
31,
6,
0,
0,
1,
1,
1,
3,
4,
0,
1,
1
] |
Cc1cnc3s1.C3(C)N=C(O)CC=4.C=4c1ccc(F)cc1
|
[
304.104562384,
0.25,
3,
1,
2,
5,
21,
5,
0,
0,
0,
0,
1,
1,
2,
0,
0,
0
] |
CC3.n13ccnc14.C54.O52.C12CNCCC1C
|
[
223.168462292,
0.75,
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1,
2,
4,
16,
4,
0,
0,
1,
1,
0,
1,
1,
0,
1,
1
] |
C=CC4.N14C(=O)C=3SC1=S.C=3c1ccccc17.O67.C6C(O)=Nc1cccc5c1.C5(F)(F)F
|
[
478.0632690640001,
0.13636363636363635,
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1,
3,
10,
32,
7,
0,
0,
1,
1,
2,
0,
2,
0,
1,
1
] |
C[C@@H]2C(=N)S.N12CCC(F)CC1
|
[
190.0939977,
0.875,
2,
1,
1,
4,
12,
2,
0,
0,
1,
1,
0,
0,
0,
0,
1,
1
] |
O=C(O)C3.C13C(O)=NCCN14.C42=O.c12cc(Cl)ccn1
|
[
297.051633544,
0.3333333333333333,
7,
2,
2,
8,
20,
3,
0,
0,
1,
1,
0,
1,
1,
0,
0,
0
] |
CC(=O)n1c(N=Nc2cc3ccccc3[nH]2)c4c2ccccc21.c14ccc(C)cc1
|
[
392.16371126,
0.08,
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1,
5,
5,
30,
3,
0,
0,
0,
0,
3,
2,
5,
0,
0,
0
] |