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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
N=CNC1CCS(=O)(=O)C1 | N=CNC1CCS(=O)(=O)C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CCCC1 | 162.214 | 38.9782 | -0.62983 | 3 | 2 | 20 | 70.02 |
O=C1OC(NC2CC2)=CS1 | O=c1oc(NC2CC2)cs1 | false | CC1CCC(CC2CC2)C1 | O=c1oc(NC2CC2)cs1 | 157.194 | 39.4997 | 1.2756 | 4 | 1 | 17 | 42.24 |
CC1=CNC=C(Cl)C1=NO | Cc1c[nH]cc(Cl)c1=NO | false | CCC1C(C)CCCC1C | N=c1cc[nH]cc1 | 158.588 | 37.8892 | 1.26642 | 2 | 2 | 17 | 48.38 |
NC(=S)NC1=CCC(=O)N1 | NC(=S)NC1=CCC(=O)N1 | true | CC(C)CC1CCC(C)C1 | O=C1CC=CN1 | 157.198 | 40.7638 | -0.8191 | 2 | 3 | 17 | 67.15 |
C=CC1CNC2=NSC=C12 | C=CC1CNc2nscc21 | false | CCC1CCC2CCCC12 | c1snc2c1CCN2 | 152.222 | 43.5417 | 1.8382 | 3 | 1 | 18 | 24.92 |
CCC1OCC=CS1(=O)=O | CCC1OCC=CS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)C=CCOC1 | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
C1CON=C2N=CSN2C1 | C1=NC2=NOCCCN2S1 | false | C1CCC2CCCC2CC1 | C1=NC2=NOCCCN2S1 | 157.198 | 40.793 | 0.6698 | 5 | 0 | 17 | 37.19 |
C=CCC1C2CNC(=S)N12 | C=CCC1C2CNC(=S)N12 | true | CCCC1C2CCC(C)C12 | S=C1NCC2CN12 | 154.238 | 44.8297 | 0.5034 | 1 | 1 | 20 | 15.04 |
CC1=CC(Cl)=CN1C(N)=N | Cc1cc(Cl)cn1C(=N)N | false | CC1CC(C)C(C(C)C)C1 | c1cc[nH]c1 | 157.604 | 41.4911 | 1.19149 | 2 | 2 | 18 | 54.8 |
CCCN1SC(=NC)N=C1 | CCCn1cnc(=NC)s1 | false | CCCC1CCC(CC)C1 | N=c1nc[nH]s1 | 157.242 | 41.882 | 0.8851 | 4 | 0 | 21 | 30.18 |
CC1NS(=O)(=O)C2(C)OC12 | CC1NS(=O)(=O)C2(C)OC12 | true | CC1CC(C)(C)C2(C)CC12 | O=S1(=O)NCC2OC21 | 163.198 | 34.7955 | -0.5771 | 3 | 1 | 19 | 58.7 |
CS(=O)(=O)N(N)C(=C)C=C | C=CC(=C)N(N)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 162.214 | 40.2072 | -0.1786 | 3 | 1 | 20 | 63.4 | |
CC1=NC(=N)SN1OC=C | C=COn1sc(=N)nc1C | false | CCCC1CC(C)CC1C | N=c1nc[nH]s1 | 157.198 | 37.4727 | 0.30459 | 5 | 1 | 17 | 50.9 |
O=CCC1C=CCS1(=O)=O | O=CCC1C=CCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CC=CC1 | 160.194 | 37.3958 | -0.0714 | 3 | 0 | 18 | 51.21 |
O=S1(=O)C2C3OC1C=CC23 | O=S1(=O)C2C=CC3C(O2)C31 | false | CC1(C)C2CCC3C(C2)C31 | O=S1(=O)C2C=CC3C(O2)C31 | 158.178 | 33.9988 | -0.3057 | 3 | 0 | 16 | 43.37 |
NCCN1NC(=O)C(Cl)=C1 | NCCn1cc(Cl)c(=O)[nH]1 | false | CCCC1CC(C)C(C)C1 | O=c1cc[nH][nH]1 | 161.592 | 39.1171 | -0.2115 | 3 | 2 | 18 | 63.81 |
CC1CNN2C=CC(Cl)=C12 | CC1CNn2ccc(Cl)c21 | false | CC1CCC2CCC(C)C12 | c1cc2n(c1)NCC2 | 156.616 | 42.0847 | 1.8021 | 2 | 1 | 19 | 16.96 |
CC1ONC(=S)N(N)C=C1 | CC1C=CN(N)C(=S)NO1 | false | CC1CCC(C)C(C)CC1 | S=C1NC=CCON1 | 159.214 | 41.4471 | -0.116 | 3 | 2 | 19 | 50.52 |
CCCCOC1=CSN=N1 | CCCCOc1csnn1 | false | CCCCCC1CCCC1 | c1csnn1 | 158.226 | 40.312 | 1.717 | 4 | 0 | 20 | 35.01 |
ON=CC1=CSN=C1C=C | C=Cc1nscc1C=NO | false | CCCC1CCCC1CC | c1cnsc1 | 154.194 | 41.5855 | 1.5942 | 4 | 1 | 16 | 45.48 |
CNN1C=C(Cl)C=C1CO | CNn1cc(Cl)cc1CO | false | CCC1CC(C)CC1CC | c1cc[nH]c1 | 160.604 | 40.6495 | 0.8071 | 3 | 2 | 19 | 37.19 |
CCC(=C)N(OC)C(N)=S | C=C(CC)N(OC)C(N)=S | false | CCC(C)C(CC)C(C)C | 160.242 | 45.0644 | 1.0171 | 2 | 1 | 22 | 38.49 | |
CCC#CC1=C(Cl)C=NN1 | CCC#Cc1[nH]ncc1Cl | false | CCCCC1CCCC1C | c1cn[nH]c1 | 154.6 | 40.7667 | 1.8246 | 1 | 1 | 17 | 28.68 |
CC1CC1(C)S(=O)(=O)C#C | C#CS(=O)(=O)C1(C)CC1C | false | CCC(C)(C)C1(C)CC1C | C1CC1 | 158.222 | 39.9388 | 0.7904 | 2 | 0 | 20 | 34.14 |
CCC1CC2=NSN=C2O1 | CCC1Cc2nsnc2O1 | false | CCC1CC2CCCC2C1 | C1Cc2nsnc2O1 | 156.21 | 38.32 | 1.2516 | 4 | 0 | 18 | 35.01 |
OS(=O)(=O)C(=C)C(=C)C#C | C#CC(=C)C(=C)S(=O)(=O)O | false | CCC(C)C(C)C(C)(C)C | 158.178 | 38.6616 | 0.5773 | 2 | 1 | 16 | 54.37 | |
CC=C(C)C1=NC(C)=NS1 | CC=C(C)c1nc(C)ns1 | false | CCC(C)C1CCC(C)C1 | c1ncsn1 | 154.238 | 43.971 | 2.26972 | 3 | 0 | 20 | 25.78 |
CNC1=CSC(C=NN)=C1 | CNc1csc(C=NN)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 155.226 | 45.6471 | 1.0824 | 4 | 2 | 19 | 50.41 |
ClC1=CN2NC(=N)OC2=C1 | N=c1[nH]n2cc(Cl)cc2o1 | false | CC1CC2CC(C)CC2C1 | N=c1[nH]n2cccc2o1 | 157.56 | 34.8784 | 0.99327 | 3 | 2 | 14 | 57.19 |
NC(=O)CC1NCS1(=O)=O | NC(=O)CC1NCS1(=O)=O | true | CC(C)CC1CCC1(C)C | O=S1(=O)CNC1 | 164.186 | 34.5219 | -1.8366 | 4 | 2 | 18 | 89.26 |
NC(=S)N1C2C1C1CC2O1 | NC(=S)N1C2C3CC(O3)C21 | false | CC(C)C1C2C3CC(C3)C12 | C1C2OC1C1NC21 | 156.21 | 39.4784 | -0.5461 | 2 | 1 | 18 | 38.26 |
OC1CS(=O)(=O)C1(O)C=C | C=CC1(O)C(O)CS1(=O)=O | false | CCC1(C)C(C)CC1(C)C | O=S1(=O)CCC1 | 164.182 | 34.9404 | -1.3497 | 4 | 2 | 18 | 74.6 |
CC1=C(OC=O)SC=C1N | Cc1c(N)csc1OC=O | false | CCCC1CCC(C)C1C | c1ccsc1 | 157.194 | 40.1604 | 1.17392 | 4 | 1 | 17 | 52.32 |
C=C1CNC(=S)NC=CC1 | C=C1CC=CNC(=S)NC1 | false | CC1CCCCC(C)CC1 | C=C1CC=CNC(=S)NC1 | 154.238 | 46.6334 | 0.9241 | 1 | 2 | 20 | 24.06 |
CC1OC2CC1S(=O)(=O)C2 | CC1OC2CC1S(=O)(=O)C2 | true | CC1CC2CC1C(C)(C)C2 | O=S1(=O)CC2CC1CO2 | 162.21 | 36.5268 | -0.0392 | 3 | 0 | 20 | 43.37 |
CNC1(COC1)S(C)(=O)=O | CNC1(S(C)(=O)=O)COC1 | false | CCC1(C(C)(C)C)CCC1 | C1COC1 | 165.214 | 37.4535 | -1.0231 | 4 | 1 | 21 | 55.4 |
COC1=C(CN)N=C(C)S1 | COc1sc(C)nc1CN | false | CCC1CC(C)CC1CC | c1cscn1 | 158.226 | 41.2944 | 0.91882 | 4 | 1 | 20 | 48.14 |
CCOC1=CCS(=O)(=O)N1 | CCOC1=CCS(=O)(=O)N1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CC=CN1 | 163.198 | 36.6315 | -0.2027 | 3 | 1 | 19 | 55.4 |
CC=CN1SN=C(C)C1=N | CC=Cn1snc(C)c1=N | false | CCCC1CCC(C)C1C | N=c1cns[nH]1 | 155.226 | 41.6997 | 1.22309 | 4 | 1 | 19 | 41.67 |
CC1C2CC2S(=O)(=O)N1C | CC1C2CC2S(=O)(=O)N1C | true | CC1C2CC2C(C)(C)C1C | O=S1(=O)NCC2CC21 | 161.226 | 38.0398 | 0.0386 | 2 | 0 | 21 | 37.38 |
NS(=O)(=O)N1CCC1C#C | C#CC1CCN1S(N)(=O)=O | false | CCC1CCC1C(C)(C)C | C1CNC1 | 160.198 | 37.0512 | -1.1026 | 2 | 1 | 18 | 63.4 |
OCC(=C)CC1=CSN=C1 | C=C(CO)Cc1cnsc1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 155.222 | 42.0438 | 1.2341 | 3 | 1 | 19 | 33.12 |
CCC1(COC1)S(O)(=O)=O | CCC1(S(=O)(=O)O)COC1 | false | CCC1(C(C)(C)C)CCC1 | C1COC1 | 166.198 | 35.3896 | 0.0532 | 3 | 1 | 20 | 63.6 |
CC=CCOC1=CN=NS1 | CC=CCOc1cnns1 | false | CCCCCC1CCCC1 | c1csnn1 | 156.21 | 40.218 | 1.493 | 4 | 0 | 18 | 35.01 |
CC1OCC2=C(O)SC=C12 | CC1OCc2c1csc2O | false | CC1CCC2C(C)CCC12 | c1scc2c1COC2 | 156.206 | 39.1878 | 2.0449 | 3 | 1 | 18 | 29.46 |
CC(=N)NS(=O)(=O)C(C)=O | CC(=N)NS(=O)(=O)C(C)=O | true | CC(C)CC(C)(C)C(C)C | 164.186 | 36.1372 | -0.55053 | 4 | 2 | 18 | 87.09 | |
CC12CS(=O)(=O)C(O1)C=C2 | CC12C=CC(O1)S(=O)(=O)C2 | false | CC12CCC(C1)C(C)(C)C2 | O=S1(=O)CC2C=CC1O2 | 160.194 | 36.2048 | 0.086 | 3 | 0 | 18 | 43.37 |
CCN(N)C(=S)N(O)C=C | C=CN(O)C(=S)N(N)CC | false | CCC(C)C(C)C(C)CC | 161.23 | 42.9879 | 0.3016 | 3 | 2 | 21 | 52.73 | |
CNC1=C2CON=C2SN1 | CNC1=C2CON=C2SN1 | true | CCC1CCC2CCCC12 | C1=C2CON=C2SN1 | 157.198 | 40.1994 | 0.0125 | 5 | 2 | 17 | 45.65 |
OCC=CC(=C)S(O)(=O)=O | C=C(C=CCO)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 164.182 | 36.9144 | -0.0636 | 3 | 2 | 18 | 74.6 | |
CC1CC1(C)CNC(N)=S | CC1CC1(C)CNC(N)=S | true | CC(C)CCC1(C)CC1C | C1CC1 | 158.27 | 46.6761 | 0.8657 | 1 | 2 | 24 | 38.05 |
CC(CO)CC1=NSC=N1 | CC(CO)Cc1ncsn1 | false | CCC(C)CC1CCCC1 | c1ncsn1 | 158.226 | 39.8628 | 0.709 | 4 | 1 | 20 | 46.01 |
CNC1=C(C)NSC1=NC | CN=c1s[nH]c(C)c1NC | false | CCC1CCC(C)C1CC | N=c1cc[nH]s1 | 157.242 | 44.4404 | 0.95682 | 3 | 2 | 21 | 40.18 |
CC1CN=C(N)S(=O)(=O)C1 | CC1CN=C(N)S(=O)(=O)C1 | true | CC1CCC(C)C(C)(C)C1 | O=S1(=O)C=NCCC1 | 162.214 | 39.4402 | -0.6344 | 4 | 1 | 20 | 72.52 |
CNC(=S)NNC(C)C#N | CNC(=S)NNC(C)C#N | true | CCC(C)CCC(C)CC | 158.23 | 43.0041 | -0.50302 | 3 | 3 | 20 | 59.88 | |
CC(N)C(C=C)S(O)(=O)=O | C=CC(C(C)N)S(=O)(=O)O | false | CCC(C(C)C)C(C)(C)C | 165.214 | 39.183 | -0.224 | 3 | 2 | 21 | 80.39 | |
NCS(=O)(=O)NCC1CC1 | NCS(=O)(=O)NCC1CC1 | true | CCC(C)(C)CCC1CC1 | C1CC1 | 164.23 | 38.7009 | -0.768 | 3 | 2 | 22 | 72.19 |
CC#CCC1CS(=O)(=O)N1 | CC#CCC1CS(=O)(=O)N1 | true | CCCCC1CC(C)(C)C1 | O=S1(=O)CCN1 | 159.21 | 38.7775 | -0.2986 | 2 | 1 | 19 | 46.17 |
CC1=CC(Cl)=C(N1)C1CN1 | Cc1cc(Cl)c(C2CN2)[nH]1 | false | CC1CC(C)C(C2CC2)C1 | c1c[nH]c(C2CN2)c1 | 156.616 | 41.2834 | 1.62082 | 1 | 2 | 19 | 37.73 |
CC1=C(N)SN(C=C)C1=O | C=Cn1sc(N)c(C)c1=O | false | CCC1CC(C)C(C)C1C | O=c1ccs[nH]1 | 156.21 | 44.1154 | 0.90092 | 4 | 1 | 18 | 48.02 |
CC1=C(Cl)C2=C(OC=C2)S1 | Cc1sc2occc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2ccsc2o1 | 172.636 | 43.838 | 3.45612 | 2 | 0 | 15 | 13.14 |
C1CN2CC3=NSC=C3C12 | c1snc2c1C1CCN1C2 | false | C1CC2CC3CCC3C2C1 | c1snc2c1C1CCN1C2 | 152.222 | 39.882 | 1.4035 | 3 | 0 | 18 | 16.13 |
ClC1=C(C=C)C(=N)ON=C1 | C=Cc1c(Cl)cnoc1=N | false | CCC1C(C)CCCC1C | N=c1cccno1 | 156.572 | 37.4587 | 1.45047 | 3 | 1 | 15 | 49.88 |
C=CS(=O)(=O)C#CCC#N | C=CS(=O)(=O)C#CCC#N | true | CCCCCC(C)(C)CC | 155.178 | 37.1228 | 0.41928 | 3 | 0 | 15 | 57.93 | |
CN(C(C)(C)C)S(C)(=O)=O | CN(C(C)(C)C)S(C)(=O)=O | true | CC(C(C)(C)C)C(C)(C)C | 165.258 | 42.3598 | 0.6763 | 2 | 0 | 25 | 37.38 | |
COC1=CC(=CS1)C(C)N | COc1cc(C(C)N)cs1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 157.238 | 43.4734 | 1.7764 | 3 | 1 | 21 | 35.25 |
C=CS(=O)(=O)C1NCC=C1 | C=CS(=O)(=O)C1C=CCN1 | false | CCC(C)(C)C1CCCC1 | C1=CCNC1 | 159.21 | 40.0475 | 0.0302 | 3 | 1 | 19 | 46.17 |
OCC1=NSC2=C1OC=C2 | OCc1nsc2ccoc12 | false | CCC1CCC2CCCC12 | c1cc2sncc2o1 | 155.178 | 37.8088 | 1.3816 | 4 | 1 | 15 | 46.26 |
CC1=C2C=CSN2C(O)=C1 | Cc1cc(O)n2sccc12 | false | CC1CC(C)C2CCCC12 | c1cc2ccsn2c1 | 153.206 | 41.6758 | 2.01482 | 3 | 1 | 17 | 24.64 |
CCC1NNC2=NSC=C12 | CCC1NNc2nscc21 | false | CCC1CCC2CCCC12 | c1snc2c1CNN2 | 155.226 | 41.9044 | 1.5243 | 4 | 2 | 19 | 36.95 |
CC1=NC(CC2CC2)=CS1 | Cc1nc(CC2CC2)cs1 | false | CC1CCC(CC2CC2)C1 | c1nc(CC2CC2)cs1 | 153.25 | 43.279 | 2.40402 | 2 | 0 | 21 | 12.89 |
CCCC1=NC(SN1)=NC | CCCc1nc(=NC)s[nH]1 | false | CCCC1CCC(CC)C1 | N=c1nc[nH]s1 | 157.242 | 41.9467 | 0.9542 | 3 | 1 | 21 | 41.04 |
CCC1=C(C)SC(S1)=NN | CCc1sc(=NN)sc1C | false | CCC1CC(C)C(CC)C1 | N=c1sccs1 | 174.294 | 46.0614 | 1.45482 | 4 | 1 | 20 | 38.38 |
N#CCC1=C(SN=C1)C#N | N#CCc1cnsc1C#N | false | CCCC1CCCC1CC | c1cnsc1 | 149.178 | 36.146 | 1.08086 | 4 | 0 | 13 | 60.47 |
C=CS(=O)(=O)C1=CON=N1 | C=CS(=O)(=O)c1conn1 | false | CCC(C)(C)C1CCCC1 | c1conn1 | 160.154 | 31.6808 | -0.0132 | 5 | 0 | 14 | 73.06 |
CC(=NN)C1=C(C)SC=N1 | CC(=NN)c1ncsc1C | false | CCC(C)C1CCCC1C | c1cscn1 | 155.226 | 43.2494 | 1.13422 | 4 | 1 | 19 | 51.27 |
CC1=CC=C(Cl)C(Cl)=C1O | Cc1ccc(Cl)c(Cl)c1O | false | CC1CCC(C)C(C)C1C | c1ccccc1 | 177.03 | 42.8638 | 3.00742 | 1 | 1 | 16 | 20.23 |
NN1SC(C#C)=C(N)C1=O | C#Cc1sn(N)c(=O)c1N | false | CCC1CC(C)C(C)C1C | O=c1ccs[nH]1 | 155.182 | 41.0768 | -0.8129 | 5 | 2 | 15 | 74.04 |
CN(C)C1=C(Cl)C(O)=CO1 | CN(C)c1occ(O)c1Cl | false | CC(C)C1CCC(C)C1C | c1ccoc1 | 161.588 | 39.7098 | 1.7046 | 3 | 1 | 18 | 36.61 |
CC(C=O)C1=C(O)SC=N1 | CC(C=O)c1ncsc1O | false | CCC(C)C1CCCC1C | c1cscn1 | 157.194 | 38.2578 | 1.1511 | 4 | 1 | 17 | 50.19 |
CN(C(N)=O)C1=CSC=C1 | CN(C(N)=O)c1ccsc1 | false | CC(C)C(C)C1CCCC1 | c1ccsc1 | 156.21 | 42.3054 | 1.263 | 2 | 1 | 18 | 46.33 |
CONC(=S)NCCC=C | C=CCCNC(=S)NOC | false | CCCCCC(C)CCC | 160.242 | 45.5594 | 0.588 | 2 | 2 | 22 | 33.29 | |
CC(=C)C1=NN(O)C=C1Cl | C=C(C)c1nn(O)cc1Cl | false | CC1CC(C)C(C(C)C)C1 | c1cn[nH]c1 | 158.588 | 39.1295 | 1.8069 | 3 | 1 | 17 | 38.05 |
ON1CC2=C(C=CS2)C1=O | O=C1c2ccsc2CN1O | false | CC1CC2CCCC2C1C | O=C1NCc2sccc21 | 155.178 | 35.979 | 1.0931 | 3 | 1 | 15 | 40.54 |
CC(C=C)C1=NSN=C1N | C=CC(C)c1nsnc1N | false | CCC(C)C1CCCC1C | c1cnsn1 | 155.226 | 42.9334 | 1.4098 | 4 | 1 | 19 | 51.8 |
NC1C2NC1C1=NSC=C21 | NC1C2NC1c1nscc12 | false | CC1C2CC1C1CCCC21 | c1snc2c1C1CC2N1 | 153.21 | 38.7071 | 0.1694 | 4 | 2 | 17 | 50.94 |
N=CNC(=S)NOC1CC1 | N=CNC(=S)NOC1CC1 | true | CCCC(C)CCC1CC1 | C1CC1 | 159.214 | 41.7601 | 0.15157 | 3 | 3 | 19 | 57.14 |
CC=CCOS(=O)(=O)C#N | CC=CCOS(=O)(=O)C#N | true | CCCCCC(C)(C)CC | 161.182 | 35.2988 | 0.38998 | 4 | 0 | 17 | 67.16 | |
CCOCC1=CSC(N)=N1 | CCOCc1csc(N)n1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 158.226 | 41.8564 | 1.2618 | 4 | 1 | 20 | 48.14 |
CN=C1CC(=C)NC(=S)N1 | C=C1CC(=NC)NC(=S)N1 | false | CCC1CC(C)CC(C)C1 | C=C1CC(=N)NC(=S)N1 | 155.226 | 45.9854 | 0.3962 | 2 | 2 | 19 | 36.42 |
CN1CC(=N)NS(=O)(=O)C1 | CN1CC(=N)NS(=O)(=O)C1 | true | CC1CC(C)CC(C)(C)C1 | N=C1CNCS(=O)(=O)N1 | 163.202 | 37.2792 | -1.21403 | 4 | 2 | 19 | 73.26 |
CNC(=N)N1SC(=O)C=C1 | CNC(=N)n1ccc(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1cc[nH]s1 | 157.198 | 40.7634 | -0.08793 | 4 | 2 | 17 | 57.88 |
NC1=C(OC=C)C(N)=NS1 | C=COc1c(N)nsc1N | false | CCCC1C(C)CCC1C | c1cnsc1 | 157.198 | 41.7638 | 0.8298 | 5 | 2 | 17 | 74.16 |
OC1=CN(CC#C)SC1=O | C#CCn1cc(O)c(=O)s1 | false | CCCC1CC(C)C(C)C1 | O=c1cc[nH]s1 | 155.178 | 39.0768 | 0.2486 | 4 | 1 | 15 | 42.23 |
CC1CCS(=O)(=O)NC=C1 | CC1C=CNS(=O)(=O)CC1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)CCCC=CN1 | 161.226 | 39.8435 | 0.4593 | 2 | 1 | 21 | 46.17 |
OCC1=C(Cl)C=CC=C1Cl | OCc1c(Cl)cccc1Cl | false | CCC1C(C)CCCC1C | c1ccccc1 | 177.03 | 42.3848 | 2.4857 | 1 | 1 | 16 | 20.23 |
CCC1=CN=C(C)C(Cl)=C1 | CCc1cnc(C)c(Cl)c1 | false | CCC1CCC(C)C(C)C1 | c1ccncc1 | 155.628 | 43.362 | 2.60582 | 1 | 0 | 20 | 12.89 |
CC1CNC(C)S(=O)(=O)C1 | CC1CNC(C)S(=O)(=O)C1 | true | CC1CCC(C)C(C)(C)C1 | O=S1(=O)CCCNC1 | 163.242 | 40.4155 | -0.0135 | 3 | 1 | 23 | 46.17 |
CC(N)CC1=NC=C(N)S1 | CC(N)Cc1ncc(N)s1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 157.242 | 43.8798 | 0.615 | 4 | 2 | 21 | 64.93 |
NN=CCC1=CNC=C1Cl | NN=CCc1c[nH]cc1Cl | false | CCCCC1CCCC1C | c1cc[nH]c1 | 157.604 | 42.1861 | 1.1551 | 2 | 2 | 18 | 54.17 |
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