smiles
stringlengths 13
37
| canonsmiles
stringlengths 12
39
| isSmilesEqual
bool 2
classes | generic_scaffold
stringlengths 12
31
| scaffold
stringlengths 0
37
| rdkit_WT
float64 146
259
| rdkit_MR
float64 29.7
65.2
| rdkit_LogP
float64 -3.99
5.42
| rdkit_HA
float64 0
7
| rdkit_HD
float64 0
5
| rdkit_NumAtoms
float64 10
35
| rdkit_TPSA
float64 0
158
|
|---|---|---|---|---|---|---|---|---|---|---|---|
OC1=CC(=CS1)C(C=CC#C)C#C | C#CC=CC(C#C)c1csc(O)c1 | false | CCCCC(CC)C1CCC(C)C1 | c1ccsc1 | 188.251 | 55.5308 | 2.3599 | 2 | 1 | 21 | 20.23 |
OCCC1=C(SC(CC=C)=C1)C=C | C=CCc1cc(CCO)c(C=C)s1 | false | CCCC1CC(CC)C(CCC)C1 | c1ccsc1 | 194.299 | 59.1008 | 2.6544 | 2 | 1 | 27 | 20.23 |
C=CC(C#N)=C1CNC2=C1N=CS2 | C=CC(C#N)=C1CNc2scnc21 | false | CCC(CC)C1CCC2CCCC21 | C=C1CNc2scnc21 | 189.243 | 53.3337 | 2.03178 | 4 | 1 | 20 | 48.71 |
CC1OC1C=NN=C1SNC(O)=C1 | CC1OC1C=NN=c1cc(O)[nH]s1 | false | CC1CCC(CCCC2CC2C)C1 | C(=NN=c1cc[nH]s1)C1CO1 | 199.235 | 48.7245 | 0.4556 | 5 | 2 | 22 | 73.27 |
NC(=S)N(C=N)C(=COC=C)C#N | C=COC=C(C#N)N(C=N)C(N)=S | false | CCCCC(CC)C(CC)C(C)C | 196.235 | 52.3861 | 0.66415 | 4 | 2 | 21 | 86.13 |
|
CC1=NN2C(C(N)CS2(=O)=O)C1O | CC1=NN2C(C(N)CS2(=O)=O)C1O | true | CC1CC2C(C(C)CC2(C)C)C1C | O=S1(=O)CCC2CC=NN21 | 205.239 | 46.505 | -1.9219 | 5 | 2 | 24 | 95.99 |
CCN=CN(N)C1=NC(C)=C(O)S1 | CCN=CN(N)c1nc(C)c(O)s1 | false | CCCCC(C)C1CC(C)C(C)C1 | c1cscn1 | 200.267 | 54.2152 | 0.88542 | 5 | 2 | 25 | 74.74 |
CCNC1(C)CC(=C)C2=CSC=C12 | C=C1CC(C)(NCC)c2cscc21 | false | CCCC1(C)CC(C)C2CCCC21 | C=C1CCc2cscc21 | 193.315 | 58.9987 | 2.9897 | 2 | 1 | 28 | 12.03 |
CNC1=C(C)C2=C(CC(N2)C=C)S1 | C=CC1Cc2sc(NC)c(C)c2N1 | false | CCC1CC2CC(CC)C(C)C2C1 | c1cc2c(s1)CCN2 | 194.303 | 59.9144 | 2.62082 | 3 | 2 | 27 | 24.06 |
CC1=NC2=C(O1)N(CC#N)C(=O)S2 | Cc1nc2sc(=O)n(CC#N)c2o1 | false | CCCC1C(C)CC2CC(C)CC21 | O=c1[nH]c2ocnc2s1 | 195.203 | 46.496 | 0.883 | 6 | 0 | 18 | 71.82 |
CCN=C1SN=NN1OC(C)C=C | C=CC(C)On1nnsc1=NCC | false | CCCC1CCCC1CC(C)CC | N=c1[nH]nns1 | 200.267 | 50.242 | 0.2633 | 6 | 0 | 25 | 52.3 |
NC1=CS(=O)(=O)NN2CC2CC1=C | C=C1CC2CN2NS(=O)(=O)C=C1N | false | CC1CC2CC2CC(C)(C)CC1C | C=C1C=CS(=O)(=O)NN2CC2C1 | 201.251 | 48.5769 | -0.735 | 4 | 2 | 24 | 75.2 |
NC1=CC2=C(S1)C=NOC21CCC1 | Nc1cc2c(s1)C=NOC21CCC1 | false | CC1CC2CCCC3(CCC3)C2C1 | C1=NOC2(CCC2)c2ccsc21 | 194.259 | 52.9394 | 2.0736 | 4 | 1 | 23 | 47.61 |
CCC(=NC=O)N(C)S(=O)(=O)C=C | C=CS(=O)(=O)N(C)C(CC)=NC=O | false | CCCC(CC)C(C)C(C)(C)CC | 204.251 | 50.6698 | 0.3564 | 3 | 0 | 25 | 66.81 |
|
OC(CN1CCC1)C1=C(O)N=NS1 | Oc1nnsc1C(O)CN1CCC1 | false | CC1CCCC1C(C)CC1CCC1 | c1nnsc1CCN1CCC1 | 201.251 | 47.5906 | -0.0172 | 6 | 2 | 24 | 69.48 |
CNCC(CC1=C(C)N=NS1)C#C | C#CC(CNC)Cc1snnc1C | false | CCCC(CC)CC1CCCC1C | c1csnn1 | 195.291 | 54.5997 | 0.85782 | 4 | 1 | 26 | 37.81 |
OC(CC#CC1=CNC(=O)S1)C#C | C#CC(O)CC#Cc1c[nH]c(=O)s1 | false | CCC(C)CCCC1CCC(C)C1 | O=c1[nH]ccs1 | 193.227 | 51.2745 | 0.1721 | 3 | 2 | 20 | 53.09 |
CCC=NNC(C)C1=C(O)SN=N1 | CCC=NNC(C)c1nnsc1O | false | CCCCCC(C)C1CCCC1C | c1csnn1 | 200.267 | 51.9075 | 1.2901 | 6 | 2 | 25 | 70.4 |
COC1(C)C(N)CC2=C1C=C(N)S2 | COC1(C)c2cc(N)sc2CC1N | false | CCC1(C)C(C)CC2CC(C)CC21 | c1cc2c(s1)CCC2 | 198.291 | 54.7718 | 1.0753 | 4 | 2 | 27 | 61.27 |
NCC1=NS(=O)(=O)N2C(=O)OC=C12 | NCC1=NS(=O)(=O)n2c1coc2=O | false | CCC1CC(C)(C)C2C(C)CCC12 | O=c1occ2n1S(=O)(=O)N=C2 | 203.179 | 42.8772 | -1.7044 | 6 | 1 | 18 | 107.66 |
COC1=C(NC=C1S(N)(=O)=O)C=C | C=Cc1[nH]cc(S(N)(=O)=O)c1OC | false | CCC1CCC(C(C)(C)C)C1CC | c1cc[nH]c1 | 202.235 | 48.8089 | 0.3137 | 3 | 2 | 23 | 85.18 |
CC=C(CC#C)C=CCS(N)(=O)=O | C#CCC(C=CCS(N)(=O)=O)=CC | false | CCCC(CC)CCCC(C)(C)C | 199.275 | 54.3212 | 0.8007 | 2 | 1 | 26 | 60.16 |
|
COC1CC1N1CCCCS1(=O)=O | COC1CC1N1CCCCS1(=O)=O | true | CCC1CC1C1CCCCC1(C)C | O=S1(=O)CCCCN1C1CC1 | 205.279 | 48.9288 | 0.1993 | 3 | 0 | 28 | 46.61 |
OC1=CN=C(S1)C#CC1CC(=O)C1 | O=C1CC(C#Cc2ncc(O)s2)C1 | false | CC1CCC(CCC2CC(C)C2)C1 | O=C1CC(C#Cc2nccs2)C1 | 193.227 | 48.3878 | 1.1793 | 4 | 1 | 20 | 50.19 |
COC(CNS(=O)(=O)CC=C)=CC | C=CCS(=O)(=O)NCC(=CC)OC | false | CCCC(C)(C)CCC(CC)CC | 205.279 | 52.7525 | 0.642 | 3 | 1 | 28 | 55.4 |
|
NC(=O)CNCC1=C(O)C=C(O)S1 | NC(=O)CNCc1sc(O)cc1O | false | CC(C)CCCC1CC(C)CC1C | c1ccsc1 | 202.235 | 48.5497 | -0.2658 | 5 | 4 | 23 | 95.58 |
CC1(C)C(CN)C1N1C=CC(Cl)=C1 | CC1(C)C(CN)C1n1ccc(Cl)c1 | false | CCC1C(C2CCC(C)C2)C1(C)C | c1ccn(C2CC2)c1 | 198.697 | 54.8044 | 2.2973 | 2 | 1 | 28 | 30.95 |
CC1NC1C1CC(C)C2=C1N=CS2 | CC1CC(C2NC2C)c2ncsc21 | false | CC1CC(C2CC2C)C2CCCC12 | c1nc2c(s1)CCC2C1CN1 | 194.303 | 54.2727 | 2.0942 | 3 | 1 | 27 | 34.83 |
OC1C2CC2C2(CC12)C1=NN=NS1 | OC1C2CC2C2(c3nnns3)CC12 | false | CC1C2CC2C2(C3CCCC3)CC12 | C1C2CC2C2(c3nnns3)CC12 | 195.247 | 45.0928 | 0.2014 | 5 | 1 | 22 | 58.9 |
CCCNC(C)C1=NSC(O)=C1C | CCCNC(C)c1nsc(O)c1C | false | CCCCC(C)C1CCC(C)C1C | c1cnsc1 | 200.307 | 55.2245 | 2.21772 | 4 | 2 | 29 | 45.15 |
CNC(C)C(CC#N)OS(C)(=O)=O | CNC(C)C(CC#N)OS(C)(=O)=O | true | CCCC(CC(C)(C)C)C(C)CC | 206.267 | 48.4685 | -0.14722 | 5 | 1 | 27 | 79.19 |
|
C1CN2CC=C(CC12)C1=CN=NS1 | C1=C(c2cnns2)CC2CCN2C1 | false | C1CCC(C2CCC3CCC3C2)C1 | C1=C(c2cnns2)CC2CCN2C1 | 193.275 | 52.481 | 1.3995 | 4 | 0 | 24 | 29.02 |
COC1=C(NC=N)SN2CCN=C12 | COC1=C(NC=N)SN2CCN=C12 | true | CCCC1CC2CCCC2C1CC | C1=CC2=NCCN2S1 | 198.251 | 52.5534 | 0.37447 | 5 | 2 | 23 | 60.71 |
NC1=NC2=C(S1)C(O)S(=O)(=O)CC2 | Nc1nc2c(s1)C(O)S(=O)(=O)CC2 | false | CC1CC2CCC(C)(C)C(C)C2C1 | O=S1(=O)CCc2ncsc2C1 | 220.275 | 48.977 | -0.3129 | 6 | 2 | 21 | 93.28 |
NC(=S)NC1CC1C12CC=CC1O2 | NC(=S)NC1CC1C12CC=CC1O2 | true | CC(C)CC1CC1C12CCCC1C2 | C1=CC2OC2(C2CC2)C1 | 196.275 | 53.1771 | 0.3056 | 2 | 2 | 25 | 50.58 |
NCC1(O)CC=CC2=C1NC=C2Cl | NCC1(O)CC=Cc2c(Cl)c[nH]c21 | false | CCC1(C)CCCC2C(C)CCC21 | C1=Cc2cc[nH]c2CC1 | 198.653 | 52.4049 | 1.2313 | 2 | 3 | 24 | 62.04 |
CN(C)CC(C1CCC1)S(N)(=O)=O | CN(C)CC(C1CCC1)S(N)(=O)=O | true | CC(C)CC(C1CCC1)C(C)(C)C | C1CCC1 | 206.311 | 52.7902 | 0.0052 | 3 | 1 | 31 | 63.4 |
CNN=CC1=CCN(OC1)C(N)=S | CNN=CC1=CCN(C(N)=S)OC1 | false | CCCCC1CCC(C(C)C)CC1 | C1=CCONC1 | 200.267 | 55.0781 | -0.3912 | 4 | 2 | 25 | 62.88 |
CN(C=N)C=COC1=CSC(N)=C1 | CN(C=N)C=COc1csc(N)c1 | false | CCC(C)CCCC1CCC(C)C1 | c1ccsc1 | 197.263 | 55.0461 | 1.71917 | 4 | 2 | 24 | 62.34 |
CC1NC11CS(=O)(=O)C=NOC1=O | CC1NC12CS(=O)(=O)C=NOC2=O | false | CC1CCCC(C)(C)CC12CC2C | O=C1ON=CS(=O)(=O)CC12CN2 | 204.207 | 43.6995 | -1.3682 | 6 | 1 | 21 | 94.74 |
CC1(O)C2CNS(=O)(=O)C(C#N)C12 | CC1(O)C2CNS(=O)(=O)C(C#N)C21 | false | CCC1C2C(CCC1(C)C)C2(C)C | O=S1(=O)CC2CC2CN1 | 202.235 | 43.9273 | -1.19142 | 4 | 2 | 23 | 90.19 |
CC1=NN=C(C)C2=CSC=C2CO1 | CC1=NN=C(C)c2cscc2CO1 | false | CC1CCC(C)C2CCCC2CC1 | C1=NN=Cc2cscc2CO1 | 194.259 | 54.428 | 2.4207 | 4 | 0 | 23 | 33.95 |
CC1(CC2NC(C1O)S2(=O)=O)C#C | C#CC1(C)CC2NC(C1O)S2(=O)=O | false | CCC1(C)CC2CC(C1C)C2(C)C | O=S1(=O)C2CCCC1N2 | 201.247 | 47.1953 | -0.9393 | 4 | 2 | 24 | 66.4 |
CCCC1=CC(O)S(=O)(=O)C1=NO | CCCC1=CC(O)S(=O)(=O)C1=NO | true | CCCC1CC(C)C(C)(C)C1CC | N=C1C=CCS1(=O)=O | 205.235 | 47.1391 | 0.2474 | 5 | 2 | 24 | 86.96 |
NC1=C(COCC2CN2)NSC1=O | Nc1c(COCC2CN2)[nH]sc1=O | false | CC1CCC(CCCC2CC2)C1C | O=c1cc(COCC2CN2)[nH]s1 | 201.251 | 50.7988 | -0.493 | 5 | 3 | 24 | 90.05 |
CON=CNCC1=CN=C(S1)C=O | CON=CNCc1cnc(C=O)s1 | false | CCCCCCC1CCC(CC)C1 | c1cscn1 | 199.235 | 49.8422 | 0.6349 | 5 | 1 | 22 | 63.58 |
CNC1(C)C=CC(C)C2=NSN=C12 | CNC1(C)C=CC(C)c2nsnc21 | false | CCC1(C)CCC(C)C2CCCC21 | C1=CCc2nsnc2C1 | 195.291 | 53.8757 | 1.646 | 4 | 1 | 26 | 37.81 |
CC(C)(C)S(=O)(=O)C1COC(=O)C1 | CC(C)(C)S(=O)(=O)C1COC(=O)C1 | true | CC1CCC(C(C)(C)C(C)(C)C)C1 | O=C1CCCO1 | 206.263 | 48.0368 | 0.5152 | 4 | 0 | 27 | 60.44 |
CC(ONC(=S)N(C)C)C1CCC1 | CC(ONC(=S)N(C)C)C1CCC1 | true | CC(C)C(C)CCC(C)C1CCC1 | C1CCC1 | 202.323 | 57.3087 | 1.5427 | 2 | 1 | 31 | 24.5 |
NC(=S)NOC(=O)C1CCOC1=C | C=C1OCCC1C(=O)ONC(N)=S | false | CC(C)CCC(C)C1CCCC1C | C=C1CCCO1 | 202.235 | 49.2121 | -0.172 | 4 | 2 | 23 | 73.58 |
CNN=CNC1=C(C)C(Cl)=C(O)O1 | CNN=CNc1oc(O)c(Cl)c1C | false | CCCCCC1CC(C)C(C)C1C | c1ccoc1 | 203.629 | 51.2942 | 1.52162 | 4 | 3 | 23 | 69.79 |
CC(NC(N)=O)=CNC(=S)N1CC1 | CC(=CNC(=S)N1CC1)NC(N)=O | false | CC(C)CC(C)CCC(C)C1CC1 | C1CN1 | 200.267 | 53.7828 | -0.2939 | 2 | 3 | 25 | 70.16 |
NC(=S)NN1CCC1C(=O)C1CC1 | NC(=S)NN1CCC1C(=O)C1CC1 | true | CC(C)CC1CCC1C(C)C1CC1 | O=C(C1CC1)C1CCN1 | 199.279 | 52.7631 | -0.212 | 3 | 2 | 26 | 58.36 |
COCC(O)C1=NC(=CS1)C(C)=C | C=C(C)c1csc(C(O)COC)n1 | false | CCCC(C)C1CCC(C(C)C)C1 | c1cscn1 | 199.275 | 53.6578 | 1.856 | 4 | 1 | 26 | 42.35 |
ON(CC=C)C(=O)CC1=NSC=C1 | C=CCN(O)C(=O)Cc1ccsn1 | false | CCCC(C)C(C)CC1CCCC1 | c1cnsc1 | 198.247 | 49.5145 | 1.0894 | 4 | 1 | 23 | 53.43 |
NC1C2OCC3=NSN=C3C1C=C2 | NC1C2C=CC1c1nsnc1CO2 | false | CC1C2CCC3CCCC3C1CC2 | C1=CC2CC1OCc1nsnc12 | 195.247 | 48.3424 | 0.4176 | 5 | 1 | 22 | 61.03 |
CCCC1(OC1C)S(=O)(=O)C1CO1 | CCCC1(S(=O)(=O)C2CO2)OC1C | false | CCCC1(C(C)(C)C2CC2)CC1C | O=S(=O)(C1CO1)C1CO1 | 206.263 | 46.8458 | 0.6726 | 4 | 0 | 27 | 59.2 |
CC1=NC(=CS1)C1NN=CC1C#C | C#CC1C=NNC1c1csc(C)n1 | false | CCC1CCCC1C1CCC(C)C1 | C1=NNC(c2cscn2)C1 | 191.259 | 53.5427 | 1.33102 | 4 | 1 | 22 | 37.28 |
CCNC1=NN(N)C2=C1SC=C2O | CCNc1nn(N)c2c(O)csc12 | false | CCCC1CC(C)C2C(C)CCC12 | c1cc2[nH]ncc2s1 | 198.251 | 53.5889 | 0.949 | 6 | 3 | 23 | 76.1 |
CC1NN=C(C1=C)C1=CNC(=N)S1 | C=C1C(c2c[nH]c(=N)s2)=NNC1C | false | CC1CCC(C2CCC(C)C2C)C1 | C=C1CNN=C1c1c[nH]c(=N)s1 | 194.263 | 52.7991 | 0.80767 | 4 | 3 | 23 | 64.03 |
CC1(N)CC2CN(C2)C2=C1SN=C2 | CC1(N)CC2CN(C2)c2cnsc21 | false | CC1(C)CC2CC(C2)C2CCCC21 | c1nsc2c1N1CC(CC2)C1 | 195.291 | 53.9734 | 1.1569 | 4 | 1 | 26 | 42.15 |
CC(CCO)ON1C=CSC1=NN | CC(CCO)On1ccsc1=NN | false | CCCC(C)CC1CCCC1CC | N=c1[nH]ccs1 | 203.267 | 49.8042 | -0.4765 | 6 | 2 | 26 | 72.77 |
OC1=C(NCC#CC2CO2)SC=C1 | Oc1ccsc1NCC#CC1CO1 | false | CC1CCCC1CCCCC1CC1 | C(#CC1CO1)CNc1cccs1 | 195.243 | 51.9895 | 1.2678 | 4 | 2 | 22 | 44.79 |
C=CCN=C1NC2=C(CCC2=O)S1 | C=CCN=c1[nH]c2c(s1)CCC2=O | false | CCCCC1CC2CCC(C)C2C1 | N=c1[nH]c2c(s1)CCC2=O | 194.259 | 51.9482 | 1.2918 | 3 | 1 | 23 | 45.22 |
NC1CC2=C(SN=N2)C(N)CC1O | NC1CC(O)C(N)Cc2nnsc21 | false | CC1CC(C)C2CCCC2CC1C | C1CCc2nnsc2CC1 | 200.267 | 49.1406 | -0.8277 | 6 | 3 | 25 | 98.05 |
NC1=NSN=C1OC1=CCC2CC12 | Nc1nsnc1OC1=CCC2CC12 | false | CC1CCCC1CC1CCC2CC12 | C1=C(Oc2cnsn2)C2CC2C1 | 195.247 | 49.2464 | 1.4228 | 5 | 1 | 22 | 61.03 |
CC1=CC2(O)CCN(C(N)=S)C2=C1 | CC1=CC2(O)CCN(C(N)=S)C2=C1 | true | CC1CC2C(C(C)C)CCC2(C)C1 | C1=CC2CCNC2=C1 | 196.275 | 54.8982 | 0.5106 | 2 | 2 | 25 | 49.49 |
CC(=C)C1OC2=C(CC=C1)N=NS2 | C=C(C)C1C=CCc2nnsc2O1 | false | CC(C)C1CCCC2CCCC2C1 | C1=CCc2nnsc2OC1 | 194.259 | 51.983 | 1.9739 | 4 | 0 | 23 | 35.01 |
COC(C)=CS(=O)(=O)N1N=CC=N1 | COC(C)=CS(=O)(=O)n1nccn1 | false | CCC(C)CC(C)(C)C1CCCC1 | c1cn[nH]n1 | 203.223 | 45.1058 | -0.0363 | 6 | 0 | 22 | 74.08 |
CN(C)C1=C(C=C)C2=C(SN=C2)S1 | C=Cc1c(N(C)C)sc2sncc12 | false | CCC1C(C(C)C)CC2CCCC21 | c1cc2cnsc2s1 | 210.327 | 61.915 | 3.0668 | 4 | 0 | 23 | 16.13 |
CC1=CSC(OCC(C)(O)C=C)=N1 | C=CC(C)(O)COc1nc(C)cs1 | false | CCC(C)(C)CCC1CCC(C)C1 | c1cscn1 | 199.275 | 53.1668 | 1.76732 | 4 | 1 | 26 | 42.35 |
OCC1=C(SC2=C1CCC=C2)C=C | C=Cc1sc2c(c1CO)CCC=C2 | false | CCC1CC2CCCCC2C1CC | C1=Cc2sccc2CC1 | 192.283 | 57.6878 | 2.8428 | 2 | 1 | 25 | 20.23 |
OCC12CC(NNC1=O)S(=O)(=O)N2 | O=C1NNC2CC1(CO)NS2(=O)=O | false | CCC12CC(CCC1C)C(C)(C)C2 | O=C1NNC2CC1NS2(=O)=O | 207.211 | 41.5557 | -2.9989 | 5 | 4 | 22 | 107.53 |
O=C1C2CC2C(C#C)C2=C1N=NS2 | C#CC1c2snnc2C(=O)C2CC21 | false | CCC1C2CCCC2C(C)C2CC21 | O=C1c2nnsc2CC2CC12 | 190.227 | 47.4105 | 1.0873 | 4 | 0 | 19 | 42.85 |
CC1=NC2=C(S1)C(=NO)C(N2)C=O | Cc1nc2c(s1)C(=NO)C(C=O)N2 | false | CCC1CC2CC(C)CC2C1CC | N=C1CNc2ncsc21 | 197.219 | 48.6492 | 0.62282 | 6 | 2 | 20 | 74.58 |
CC(=C)C#CC(O)S(=O)(=O)CCO | C=C(C)C#CC(O)S(=O)(=O)CCO | false | CCCC(C)(C)C(C)CCC(C)C | 204.247 | 49.4694 | -0.7086 | 4 | 2 | 25 | 74.6 |
|
CC1C=NN=C1C#CC1=CSN=C1 | CC1C=NN=C1C#Cc1cnsc1 | false | CC1CCCC1CCC1CCCC1 | C(#Cc1cnsc1)C1=NN=CC1 | 189.243 | 54.083 | 1.5711 | 4 | 0 | 20 | 37.61 |
CC(O)C(C)CC1=CSC=C1CN | CC(O)C(C)Cc1cscc1CN | false | CCC1CCCC1CC(C)C(C)C | c1ccsc1 | 199.319 | 56.7592 | 1.7662 | 3 | 2 | 30 | 46.25 |
OS(=O)(=O)C1=C(CCO1)C#CC=O | O=CC#CC1=C(S(=O)(=O)O)OCC1 | false | CCCCC1CCCC1C(C)(C)C | C1=COCC1 | 202.187 | 42.9836 | -0.2916 | 4 | 1 | 19 | 80.67 |
CC#CC1C2CNC=CS(=O)(=O)C12 | CC#CC1C2CNC=CS(=O)(=O)C12 | true | CCCC1C2CCCCC(C)(C)C12 | O=S1(=O)C=CNCC2CC21 | 197.259 | 50.2805 | 0.1135 | 3 | 1 | 24 | 46.17 |
CNC(CN)C1C(O)C1NC(N)=S | CNC(CN)C1C(O)C1NC(N)=S | true | CCC(CC)C1C(C)C1CC(C)C | C1CC1 | 204.299 | 55.108 | -2.2744 | 4 | 5 | 29 | 96.33 |
S=C(NN1CC1)NC1=CCCNC1 | S=C(NC1=CCCNC1)NN1CC1 | false | CC(CC1CCCCC1)CC1CC1 | S=C(NC1=CCCNC1)NN1CC1 | 198.295 | 56.0121 | -0.4417 | 3 | 3 | 27 | 39.1 |
CCC(C1(O)CNC1)S(=O)(=O)NN | CCC(C1(O)CNC1)S(=O)(=O)NN | true | CCC(C(C)(C)CC)C1(C)CCC1 | C1CNC1 | 209.271 | 48.1414 | -2.1076 | 5 | 4 | 28 | 104.45 |
CC1CS(=O)(=O)C2C3OC=CC3C12 | CC1CS(=O)(=O)C2C3OC=CC3C12 | true | CC1CC(C)(C)C2C3CCCC3C12 | O=S1(=O)CCC2C3C=COC3C21 | 200.259 | 47.7318 | 0.578 | 3 | 0 | 25 | 43.37 |
CN(C)C1=NC2=C(CS(=O)(=O)C2)S1 | CN(C)c1nc2c(s1)CS(=O)(=O)C2 | false | CC(C)C1CC2CC(C)(C)CC2C1 | O=S1(=O)Cc2ncsc2C1 | 218.303 | 52.7688 | 0.6375 | 5 | 0 | 23 | 50.27 |
CC1CON2C11CCC1CS2(=O)=O | CC1CON2C13CCC3CS2(=O)=O | false | CC1CCC2C(C)(C)CC3CCC132 | O=S1(=O)CC2CCC23CCON31 | 203.263 | 46.1968 | 0.3619 | 3 | 0 | 26 | 46.61 |
C1CC2=C(ON3C=CN=C13)C=NS2 | c1cn2c(n1)CCc1sncc1O2 | false | C1CC2CCC3CCCC3CC2C1 | c1cn2c(n1)CCc1sncc1O2 | 193.231 | 47.775 | 1.2803 | 5 | 0 | 20 | 39.94 |
CC1NC(=O)C(C)C11NCS1(=O)=O | CC1NC(=O)C(C)C12NCS2(=O)=O | false | CC1CC(C)C2(CCC2(C)C)C1C | O=C1CC2(CN1)NCS2(=O)=O | 204.251 | 46.4222 | -1.1874 | 4 | 2 | 25 | 75.27 |
CC1C(=C)C(CC=O)C2=C1N=NS2 | C=C1C(C)c2nnsc2C1CC=O | false | CCCC1C(C)C(C)C2CCCC12 | C=C1Cc2nnsc2C1 | 194.259 | 50.886 | 1.884 | 4 | 0 | 23 | 42.85 |
CNC(C)CC1=C(O)NC(S1)=NN | CNC(C)Cc1sc(=NN)[nH]c1O | false | CCC(C)CC1CC(CC)CC1C | N=c1[nH]ccs1 | 202.283 | 52.3106 | -0.2934 | 5 | 4 | 27 | 86.43 |
CC1=C2NC(C(CN)CO)C2=NS1 | Cc1snc2c1NC2C(CN)CO | false | CCC(CC)C1CC2C(C)CCC21 | c1snc2c1NC2 | 199.279 | 52.8449 | 0.48532 | 5 | 3 | 26 | 71.17 |
CC12COC3(CC4C1C3S4(=O)=O)C2 | CC12COC3(CC4C1C3S4(=O)=O)C2 | true | CC12CCC3(CC4C1C3C4(C)C)C2 | O=S1(=O)C2CC34CC(CO3)C2C41 | 200.259 | 46.0098 | 0.3509 | 3 | 0 | 25 | 43.37 |
CC(O)C(N)C#CCC1=NSN=C1 | CC(O)C(N)C#CCc1cnsn1 | false | CC(C)C(C)CCCC1CCCC1 | c1cnsn1 | 197.263 | 51.0452 | -0.2079 | 5 | 2 | 24 | 72.03 |
CCC(C)C=C1CNC(=S)NC1C | CCC(C)C=C1CNC(=S)NC1C | true | CCC(C)CC1CCC(C)CC1C | C=C1CNC(=S)NC1 | 198.335 | 60.7364 | 1.8251 | 1 | 2 | 31 | 24.06 |
CC(=O)C1CN2N=CS(=O)(=O)C12C | CC(=O)C1CN2N=CS(=O)(=O)C12C | true | CC(C)C1CC2CCC(C)(C)C21C | O=S1(=O)C=NN2CCC21 | 202.235 | 46.6938 | -0.4049 | 5 | 0 | 23 | 66.81 |
NC1CC(C1)C1CCNS(=O)(=O)C1 | NC1CC(C2CCNS(=O)(=O)C2)C1 | false | CC1CC(C2CCCC(C)(C)C2)C1 | O=S1(=O)CC(C2CCC2)CCN1 | 204.295 | 50.5959 | -0.337 | 3 | 2 | 29 | 72.19 |
ONC1=NSC2=C1CNC2C1CO1 | ONc1nsc2c1CNC2C1CO1 | false | CCC1CCC2C1CCC2C1CC1 | c1nsc2c1CNC2C1CO1 | 199.235 | 46.8439 | 0.4873 | 6 | 3 | 22 | 69.71 |
CC1=C(CS(=O)(=O)NO)NC=C1N | Cc1c(N)c[nH]c1CS(=O)(=O)NO | false | CCC(C)(C)CC1CCC(C)C1C | c1cc[nH]c1 | 205.239 | 47.4881 | -0.28608 | 4 | 4 | 24 | 108.21 |
CC1ON=CC11C2CC1S(=O)(=O)N2 | CC1ON=CC12C1CC2S(=O)(=O)N1 | false | CC1CCCC12C1CC2C(C)(C)C1 | O=S1(=O)NC2CC1C21C=NOC1 | 202.235 | 45.7205 | -0.5488 | 4 | 1 | 23 | 67.76 |
C=NN1CCC=C(C=O)S(=O)(=O)C1 | C=NN1CCC=C(C=O)S(=O)(=O)C1 | true | CCC1CCCC(CC)C(C)(C)C1 | O=S1(=O)C=CCCNC1 | 202.235 | 48.8058 | -0.2372 | 5 | 0 | 23 | 66.81 |
Subsets and Splits