| 1 |
1 |
Propanolol |
1 |
[Cl].CC(C)NCC(O)COc1cccc2ccccc12 |
| 2 |
2 |
Terbutylchlorambucil |
1 |
C(=O)(OC(C)(C)C)CCCc1ccc(cc1)N(CCCl)CCCl |
| 3 |
3 |
40730 |
1 |
c12c3c(N4CCN(C)CC4)c(F)cc1c(c(C(O)=O)cn2C(C)CO3)=O |
| 4 |
4 |
24 |
1 |
C1CCN(CC1)Cc1cccc(c1)OCCCNC(=O)C |
| 5 |
5 |
cloxacillin |
1 |
Cc1onc(c2ccccc2Cl)c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(O)=O |
| 6 |
6 |
cefoperazone |
1 |
CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(O)=O)CSc4nnnn4C)c5ccc(O)cc5)C(=O)C1=O |
| 7 |
7 |
rolitetracycline |
1 |
CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(/O)NCN5CCCC5)C1=O |
| 8 |
8 |
ondansetron |
1 |
Cn1c2CCC(Cn3ccnc3C)C(=O)c2c4ccccc14 |
| 9 |
9 |
diltiazem |
1 |
COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O |
| 10 |
10 |
Amiloride |
1 |
NC(N)=NC(=O)c1nc(Cl)c(N)nc1N |
| 11 |
11 |
M2L-663581 |
0 |
OCC(C)(O)c1onc(c2ncn3c2CN(C)C(c4c3cccc4Cl)=O)n1 |
| 12 |
12 |
alovudine |
1 |
CC1=CN([C@H]2C[C@H](F)[C@@H](CO)O2)C(=O)NC1=O |
| 13 |
13 |
18 |
1 |
C(Cl)Cl |
| 14 |
14 |
24959 |
1 |
C1N(C(CC2CCCCC12)C(NC(C)(C)C)=O)CC(C(Cc1ccccc1)NC(C(NC(c1nc2c(cccc2)cc1)=O)CC(N)=O)=O)O |
| 15 |
15 |
methadone |
1 |
CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c2ccccc2 |
| 16 |
16 |
alfentanil |
1 |
CCN1N=NN(CCN2CCC(CC2)(COC)N(C(=O)CC)c3ccccc3)C1=O |
| 17 |
17 |
BRL53080 |
1 |
CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1 |
| 18 |
18 |
hyoscyamine |
1 |
CN1C2CCC1CC(C2)OC(=O)[C@H](CO)c3ccccc3 |
| 19 |
19 |
glyburide |
1 |
COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)[S](=O)(=O)NC(=O)NC3CCCCC3 |
| 20 |
20 |
lamotrigine |
1 |
Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl |
| 21 |
21 |
2-Methylpentane |
1 |
CCCC(C)C |
| 22 |
22 |
Dexamfetamine |
1 |
C[C@H](N)Cc1ccccc1 |
| 23 |
23 |
SKF-93619 |
0 |
c1cc2c(cc(CC3=CNC(=NC3=O)NCCSCc3oc(cc3)CN(C)C)cc2)cc1 |
| 24 |
24 |
nadolol |
1 |
CC(C)(C)NCC(O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12 |
| 25 |
25 |
sufentanil |
1 |
CCC(=O)N(c1ccccc1)C2(CCN(CCc3sccc3)CC2)COC |
| 26 |
26 |
12 |
0 |
CCNC(=NC#N)NCCSCc1c(cccn1)Br |
| 27 |
27 |
zolpidem |
1 |
CN(C)C(=O)Cc1n2cc(C)ccc2nc1c3ccc(C)cc3 |
| 28 |
28 |
clozapine |
1 |
CN1CCN(CC1)C2=C3C=CC=CC3=Nc4ccc(Cl)cc4N2 |
| 29 |
29 |
Org12692 |
1 |
FC(F)(F)c1c(Cl)nc(N2CCNCC2)cc1 |
| 30 |
30 |
piperacillin |
1 |
O.CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c4ccccc4)C(=O)C1=O |
| 31 |
31 |
Pentobarbital |
1 |
CCCC(C)C1(CC)C(=O)NC(=O)NC1=O |
| 32 |
32 |
Levofloxacin |
1 |
C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(O)=O |
| 33 |
33 |
compound 40 |
1 |
c1ccc(C(NCCCOc2cc(CN3CCCCC3)ccc2)=O)cc1 |
| 34 |
34 |
RO19-4603 |
1 |
CC(C)(C)OC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CS3)C |
| 35 |
35 |
fentanyl |
1 |
CCC(=O)N(C1CCN(CC1)CCc2ccccc2)c3ccccc3 |
| 36 |
36 |
etomidate |
1 |
CCOC(=O)c1cncn1C(C)c2ccccc2 |
| 37 |
37 |
11a |
0 |
CN(C)c1cc(C2=NC(N)=NN2)ccn1 |
| 38 |
38 |
prochlorperazine |
1 |
CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1 |
| 39 |
39 |
2-(3'-Iodo-4'-aminophenyl)-6-hydroxybenzothiazole |
1 |
IC1=C(N([H])[H])C=CC(C2=NC3=CC=C(O[H])C=C3S2)=C1 |
| 40 |
40 |
compound 34 |
0 |
O=C(C)Nc1cc(c2csc(N=C(N)N)n2)ccc1 |
| 41 |
41 |
granisetron |
1 |
CN1[C@H]2CCC[C@@H]1CC(C2)NC(=O)c3nn(C)c4ccccc34 |
| 42 |
42 |
thiamphenicol |
1 |
C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl |
| 43 |
43 |
16 |
1 |
c1ccc(cc1)c1csc(n1)N=C(N)N |
| 44 |
44 |
mexiletine |
1 |
CC(N)COc1c(C)cccc1C |
| 45 |
45 |
dextropropoxyphene |
1 |
CCC(=O)O[C@@](Cc1ccccc1)([C@H](C)CN(C)C)c2ccccc2 |
| 46 |
46 |
Nor-1-chlorpromazine |
1 |
ClC1=CC=C(C2=C1)SC3=C(N2CCCNC)C=CC=C3 |
| 47 |
47 |
compound 37 |
1 |
CN(C)Cc1ccc(c2cccc(NC3C([N+]([O-])=O)=CC=N3)c2)o1 |
| 48 |
48 |
cefamandole |
1 |
Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](O)c4ccccc4)C3=O)C(O)=O |
| 49 |
49 |
Y-G 15 |
1 |
n(ccc1)c(c1)CCN(C)C |
| 50 |
50 |
Org13011 |
1 |
O=C1N(CCC1)CCCCN2CCN(CC2)c3cc(C(F)(F)F)ccn3 |
| 51 |
51 |
Quinidine |
1 |
COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 |
| 52 |
52 |
38480 |
1 |
c1(ccccc1)CC |
| 53 |
53 |
17 |
1 |
c1ccc(cc1N)c1csc(n1)N=C(N)N |
| 54 |
54 |
vinblastine |
1 |
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 |
| 55 |
55 |
Bacitracin |
1 |
c1(c(cc(NC(CCC)=O)cc1)C(C)=O)OCC(CNC(C)C)O |
| 56 |
56 |
Nor-2-chlorpromazine |
1 |
ClC1=CC=C(SC(C=CC=C2)=C2N3CCCN)C3=C1 |
| 57 |
57 |
compound 36 |
1 |
CN(C)Cc1ccc(CSCCNC2=C([N+]([O-])=O)C(Cc3ccccc3)=CN2)o1 |
| 58 |
58 |
19 |
0 |
CNC(=NC#N)Nc1cccc(c1)c1csc(n1)N=C(N)N |
| 59 |
59 |
Y-G 14 |
1 |
n(ccc1)c(c1)CCNC |
| 60 |
60 |
15 |
1 |
O=N([O-])C1=C(CN=C1NCCSCc2ncccc2)Cc3ccccc3 |
| 61 |
61 |
sertraline |
1 |
[Cl-].CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13.[H+] |
| 62 |
62 |
22767 |
1 |
c1(nc(NC(N)=[NH2])sc1)CSCCNC(=[NH]C#N)NC |
| 63 |
64 |
vincristine |
1 |
CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1 |
| 64 |
65 |
SB-222200 |
1 |
CCC(NC(=O)c1c(c(nc2c1cccc2)c1ccccc1)C)c1ccccc1 |
| 65 |
66 |
SB-656104-A |
1 |
ClC1=CC=CC(OC2CCN(CCC3CCCN3S(C4=CC(N([H])C=C5)=C5C=C4)(=O)=O)CC2)=C1 |
| 66 |
67 |
compound 38 |
1 |
CN(C)Cc1ccnc(c2cccc(NC3C([N+]([O-])=O)=CC=N3)c2)c1 |
| 67 |
68 |
maprotiline |
1 |
CNCCCC12CCC(c3ccccc13)c4ccccc24 |
| 68 |
69 |
compound 43 |
1 |
N1(Cc2cc(OCCCNc3nccs3)ccc2)CCCCC1 |
| 69 |
70 |
MIL-663581 |
0 |
OC(C)(C)c1onc(c2ncn3c2CN(C)C(c4c3cccc4Cl)=O)n1 |
| 70 |
71 |
cefotaxime |
1 |
[Na+].CO\N=C(C(=O)N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C([O-])=O)COC(C)=O)\c3csc(N)n3 |
| 71 |
72 |
carbamazepine-10 |
1 |
C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N |
| 72 |
73 |
Cyclohexane |
1 |
C1CCCCC1 |
| 73 |
74 |
2 |
1 |
Cc1csc(n1)N=C(N)N |
| 74 |
75 |
SKF89124 |
1 |
CCCN(CCc1c2c(c(cc1)O)NC(=O)C2)CCC |
| 75 |
76 |
Org5222 |
1 |
Clc1cc2c(Oc3ccccc3C3CN(CC32)C)cc1 |
| 76 |
77 |
compound 35 |
0 |
CN(C)Cc1oc(CSCCNC2C([N+]([O-])=O)=CC=N2)cc1 |
| 77 |
78 |
cefuroxime |
1 |
CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)COC(N)=O)/c3occc3 |
| 78 |
79 |
compound 45 |
1 |
N1(Cc2cc(OCCCNc3oc4ccccc4n3)ccc2)CCCCC1 |
| 79 |
80 |
Org4428 |
1 |
OC12c3c(Oc4c(C)cccc4C2CN(CC1)C)cccc3 |
| 80 |
81 |
compound 32 |
1 |
[O-][N+](C1=CC=NC1NCCSCc2ccccn2)=O |
| 81 |
82 |
Bretyliumtosilate |
1 |
c12c(nc([nH]1)NC(OC)=O)cc(SCCC)cc2 |
| 82 |
83 |
Y-G 20 |
0 |
c1cccn2c1nc(c2)CCN |
| 83 |
84 |
ornidazole |
1 |
Cc1ncc(n1CC(O)CCl)[N+]([O-])=O |
| 84 |
85 |
SKF101468 |
1 |
CCCN(CCc1c2c(ccc1)NC(=O)C2)CCC |
| 85 |
86 |
Org30526 |
1 |
Clc1cc2c(Oc3ccccc3C3CNCC32)cc1 |
| 86 |
87 |
36 |
1 |
CN(CCC=C1c2ccccc2CCc2ccccc12)C |
| 87 |
88 |
ceftriaxone |
1 |
CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)CSC3=NC(=O)C(=O)NN3C)/c4csc(N)n4 |
| 88 |
89 |
compound 42 |
1 |
N1(Cc2cccc(OCCCNc3ccccn3)c2)CCCCC1 |
| 89 |
90 |
Org32104 |
1 |
OC12c3c(Oc4c(C)cccc4C2CNCC1)cccc3 |
| 90 |
91 |
compound 31 |
1 |
[O-][N+](C1=CC=NC1NCCSCc2ncccc2Br)=O |
| 91 |
92 |
SB204457 |
1 |
c12c3c(C(NC(C)=O)CCc2cc(c(c1OC)OC)OC)cc(=O)c(cc3)OC |
| 92 |
93 |
compound 41 |
1 |
C1CCN(CC1)Cc1cc(OCCCO)ccc1 |
| 93 |
94 |
clomethiazole |
1 |
Cc1ncsc1CCCl |
| 94 |
95 |
celiprolol |
1 |
CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(c1)C(C)=O |
| 95 |
96 |
"1,1,1-Trifluro-2-chloroethane" |
1 |
ClCC(F)(F)F |
| 96 |
97 |
33 |
1 |
CN1C(=O)c2c(cccc2Cl)n2cnc(c2C1)c1noc(n1)C(C)C |
| 97 |
98 |
cefoxitin |
1 |
CO[C@]1(NC(=O)Cc2sccc2)[C@H]3SCC(=C(N3C1=O)C(O)=O)COC(N)=O |
| 98 |
99 |
Org34167 |
1 |
NC(CC=C)c1ccccc1c2noc3c2cccc3 |
| 99 |
100 |
9-OH Risperidone |
1 |
OC1C(N2CCC1)=NC(C)=C(CCN3CCC(CC3)c4c5ccc(F)cc5on4)C2=O |
| 100 |
101 |
acetaminophen |
1 |
CC(=O)Nc1ccc(O)cc1 |
Datasets
Models
