| 1 |
CCC1=[O+][Cu-3]2([O+]=C(CC)C1)[O+]=C(CC)CC(CC)=[O+]2 |
CI |
0 |
| 2 |
C(=Cc1ccccc1)C1=[O+][Cu-3]2([O+]=C(C=Cc3ccccc3)CC(c3ccccc3)=[O+]2)[O+]=C(c2ccccc2)C1 |
CI |
0 |
| 3 |
CC(=O)N1c2ccccc2Sc2c1ccc1ccccc21 |
CI |
0 |
| 4 |
Nc1ccc(C=Cc2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1 |
CI |
0 |
| 5 |
O=S(=O)(O)CCS(=O)(=O)O |
CI |
0 |
| 6 |
CCOP(=O)(Nc1cccc(Cl)c1)OCC |
CI |
0 |
| 7 |
O=C(O)c1ccccc1O |
CI |
0 |
| 8 |
CC1=C2C(=COC(C)C2C)C(O)=C(C(=O)O)C1=O |
CI |
0 |
| 9 |
O=[N+]([O-])c1ccc(SSc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1 |
CI |
0 |
| 10 |
O=[N+]([O-])c1ccccc1SSc1ccccc1[N+](=O)[O-] |
CI |
0 |
| 11 |
CC(C)(CCC(=O)O)CCC(=O)O |
CI |
0 |
| 12 |
O=C(O)Cc1ccc(SSc2ccc(CC(=O)O)cc2)cc1 |
CM |
1 |
| 13 |
O=C(O)c1ccccc1SSc1ccccc1C(=O)O |
CI |
0 |
| 14 |
CCCCCCCCCCCC(=O)Nc1ccc(SSc2ccc(NC(=O)CCCCCCCCCCC)cc2)cc1 |
CI |
0 |
| 15 |
Sc1cccc2c(S)cccc12 |
CI |
0 |
| 16 |
CCOP(N)(=O)c1ccccc1 |
CI |
0 |
| 17 |
NNP(=S)(NN)c1ccccc1 |
CM |
1 |
| 18 |
O=P(Nc1ccccc1)(Nc1ccccc1)Nc1ccccc1 |
CI |
0 |
| 19 |
O=C1C(O)=C(CCCc2ccc(Oc3ccccc3)cc2)C(=O)c2ccccc21 |
CI |
0 |
| 20 |
CC(C)N(C(C)C)P(=O)(OP(=O)(c1ccc([N+](=O)[O-])cc1)N(C(C)C)C(C)C)c1ccc([N+](=O)[O-])cc1 |
CI |
0 |
| 21 |
c1ccc2c(c1)Sc1ccccc1S2 |
CI |
0 |
| 22 |
CC(C)CCS(=O)(=O)O |
CI |
0 |
| 23 |
Cc1ccccc1NC(=N)Nc1ccccc1C |
CI |
0 |
| 24 |
CCCNP(=S)(NCCC)NCCC |
CI |
0 |
| 25 |
CCCCCCCCCCCCNP(=S)(NCCCCCCCCCCCC)NCCCCCCCCCCCC |
CI |
0 |
| 26 |
O=C1OC(=O)c2c1ccc1ccccc21 |
CI |
0 |
| 27 |
S=P(NC1CCCCC1)(NC1CCCCC1)NC1CCCCC1 |
CI |
0 |
| 28 |
Clc1ccnc2c1ccc1c(Cl)ccnc12 |
CI |
0 |
| 29 |
O=C(OOC(=O)c1ccccc1)c1ccccc1 |
CI |
0 |
| 30 |
c1ccc2nsnc2c1 |
CI |
0 |
| 31 |
S=C1NCCS1 |
CI |
0 |
| 32 |
CN(C)C1=[S+][Zn-2]2(S1)SC(N(C)C)=[S+]2 |
CI |
0 |
| 33 |
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1 |
CI |
0 |
| 34 |
[N-]=[N+]=CC(=O)OCC(N)C(=O)O |
CI |
0 |
| 35 |
Nc1nc(O)c2nn[nH]c2n1 |
CI |
0 |
| 36 |
CS(=O)(=O)OCCCCOS(C)(=O)=O |
CI |
0 |
| 37 |
Nc1nc(S)c2nc[nH]c2n1 |
CI |
0 |
| 38 |
Sc1ncnc2[nH]cnc12 |
CI |
0 |
| 39 |
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2 |
CI |
0 |
| 40 |
CN(CCCl)CCCl |
CI |
0 |
| 41 |
CS(C)=O |
CI |
0 |
| 42 |
CCCCOB(OCCCC)OCCCC |
CI |
0 |
| 43 |
CCCCCOB(OCCCCC)OCCCCC |
CI |
0 |
| 44 |
CC1CC(C)(C)OB(OC(C)CC(C)(C)OB2OC(C)CC(C)(C)O2)O1 |
CI |
0 |
| 45 |
c1ccn2nnnc2c1 |
CI |
0 |
| 46 |
c1ccn2nncc2c1 |
CI |
0 |
| 47 |
Clc1ccc(Cl)c(SSc2cc(Cl)ccc2Cl)c1 |
CI |
0 |
| 48 |
CN(C)c1ccc(SSc2ccc(N(C)C)cc2)cc1 |
CI |
0 |
| 49 |
Brc1ccc(SSc2ccc(Br)cc2)cc1 |
CI |
0 |
| 50 |
Cc1ccc(SSc2ccc(C)cc2)cc1 |
CI |
0 |
| 51 |
COc1ccc(SSc2ccc(OC)cc2)cc1 |
CI |
0 |
| 52 |
NC1(C(=O)O)CCCC1 |
CI |
0 |
| 53 |
CC(C)(Br)C(=O)C(Br)Br |
CI |
0 |
| 54 |
CCOC(=S)SCCSC |
CI |
0 |
| 55 |
CCOCC(C)(CO)CC(C)CO |
CI |
0 |
| 56 |
O=C(O)C1CC1 |
CI |
0 |
| 57 |
O=C(O)C1(O)CC(O)C(O)C(O)C1 |
CI |
0 |
| 58 |
Nc1c(Cl)cc(Cl)cc1C(=O)O |
CI |
0 |
| 59 |
CCCCCOC(=S)S |
CI |
0 |
| 60 |
O=C(O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)O |
CI |
0 |
| 61 |
NC(=O)c1cc(O)c(O)c(O)c1 |
CI |
0 |
| 62 |
C1C[S+]2CC[S+]1CC2 |
CI |
0 |
| 63 |
Nc1cc(Cl)c(S(=O)(=O)O)cc1Cl |
CI |
0 |
| 64 |
CC12CCC(C(Br)C1=O)C2(C)CS(=O)(=O)O |
CI |
0 |
| 65 |
CCC(C)(C(=O)O)C(=O)O |
CI |
0 |
| 66 |
CC(C)C(C(=O)O)C(=O)O |
CI |
0 |
| 67 |
CCOC(=O)C(=O)C1CCCCC1=O |
CI |
0 |
| 68 |
CCOC(=O)CNS(=O)(=O)c1ccccc1 |
CI |
0 |
| 69 |
CCN(CC)C(C)(O)CN |
CI |
0 |
| 70 |
Cc1cccc2c(=O)c3ccccc3oc12 |
CI |
0 |
| 71 |
CCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCO |
CI |
0 |
| 72 |
C1CN[Co-4]23(N1)(NCCN2)NCCN3 |
CI |
0 |
| 73 |
CC(C)OC(=S)SSC(=S)OC(C)C |
CI |
0 |
| 74 |
O=C(Nc1ccccc1)OCC1OCOC(COC(=O)Nc2ccccc2)C1OC(=O)Nc1ccccc1 |
CI |
0 |
| 75 |
OCC1OCOC2COCOC12 |
CI |
0 |
| 76 |
CC(=O)OC1C(OC(C)=O)C(OC(C)=O)C2(CO2)C(OC(C)=O)C1OC(C)=O |
CI |
0 |
| 77 |
CCN(CC)C(=O)N1CCN(C)CC1 |
CI |
0 |
| 78 |
CC(=O)OC1COC(c2ccccc2)OC1C1OC(c2ccccc2)OCC1OC(C)=O |
CI |
0 |
| 79 |
Oc1ncnc2[nH]ncc12 |
CI |
0 |
| 80 |
O=C1O[Cu-5]2(O)(O)(OC1=O)OC(=O)C(=O)O2 |
CI |
0 |
| 81 |
O=Nc1ccc(O)c(N=O)c1O |
CM |
1 |
| 82 |
Oc1ccc(Nc2ccccc2)cc1 |
CI |
0 |
| 83 |
CCCCCCc1ccc(O)cc1O |
CI |
0 |
| 84 |
CCCCCCCC[N+]12CN3CN(CN(C3)C1)C2 |
CI |
0 |
| 85 |
CC(C)(O)O.CC1(O)C(O)C(O)C1(O)CO |
CI |
0 |
| 86 |
OC1COCOC1C(O)C1OCOCC1O |
CI |
0 |
| 87 |
CN(C)C(=S)SSC(=S)N(C)C |
CI |
0 |
| 88 |
O=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1 |
CI |
0 |
| 89 |
CCc1cc[n+]([Mn](SC#N)(SC#N)([n+]2ccc(CC)cc2)([n+]2ccc(CC)cc2)[n+]2ccc(CC)cc2)cc1 |
CI |
0 |
| 90 |
N=c1[nH][nH]c(=N)[nH]1 |
CI |
0 |
| 91 |
O=S(=O)(O)CCO |
CI |
0 |
| 92 |
O=C1CSC(=S)N1 |
CI |
0 |
| 93 |
C1CCNCC1.S=C(S)N1CCCCC1 |
CI |
0 |
| 94 |
C1SCSCS1 |
CI |
0 |
| 95 |
CCC(CC)(C(=O)O)C(=O)O |
CI |
0 |
| 96 |
N#CC(=Cc1ccccc1)c1ccccc1 |
CI |
0 |
| 97 |
N#CNC(=N)N |
CI |
0 |
| 98 |
O=C1C(O)=C(CCCC2CCC3CCCCC3C2)C(=O)c2ccccc21 |
CI |
0 |
| 99 |
O=[N+]([O-])c1cc([As](=O)(O)O)ccc1O |
CI |
0 |
| 100 |
O=C(O)c1ccccc1S |
CI |
0 |
Datasets
Models
