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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
C=COS(=O)(=O)C(=C)C=C | C=COS(=O)(=O)C(=C)C=C | true | CCCC(C)(C)C(C)CC | 160.194 | 39.5388 | 1.176 | 3 | 0 | 18 | 43.37 | |
C1CC2=C3C=CSC3=NN12 | c1cc2c3n(nc2s1)CC3 | false | C1CC2CC3CCC3C2C1 | c1cc2c3n(nc2s1)CC3 | 150.206 | 41.314 | 1.6539 | 3 | 0 | 16 | 17.82 |
NC1=CN2OCCN=C2S1 | NC1=CN2OCCN=C2S1 | true | CC1CC2CCCCC2C1 | C1=CN2OCCN=C2S1 | 157.198 | 39.9544 | 0.094 | 5 | 1 | 17 | 50.85 |
CS(=O)(=O)C(=O)CCCO | CS(=O)(=O)C(=O)CCCO | true | CCCCC(C)C(C)(C)C | 166.198 | 36.1706 | -0.6699 | 4 | 1 | 20 | 71.44 | |
NC(=S)NC1CCCOC1 | NC(=S)NC1CCCOC1 | true | CC(C)CC1CCCCC1 | C1CCOCC1 | 160.242 | 43.7621 | -0.0014 | 2 | 2 | 22 | 47.28 |
CC1C(=O)N2C1=CSC2=O | CC1C(=O)n2c1csc2=O | false | CC1CCC2C(C)C(C)C12 | O=C1Cc2csc(=O)n21 | 155.178 | 37.6205 | 0.6671 | 4 | 0 | 15 | 39.07 |
CNN1CC(=O)N(C)C1=S | CNN1CC(=O)N(C)C1=S | true | CCC1CC(C)C(C)C1C | O=C1CNC(=S)N1 | 159.214 | 41.1337 | -0.8203 | 3 | 1 | 19 | 35.58 |
CN1SC(=O)C=C1C1CO1 | Cn1sc(=O)cc1C1CO1 | false | CC1CC(C)C(C2CC2)C1 | O=c1cc(C2CO2)[nH]s1 | 157.194 | 38.253 | 0.5181 | 4 | 0 | 17 | 34.53 |
CN=C(NS(C)(=O)=O)C#C | C#CC(=NC)NS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 160.198 | 40.1715 | -0.8029 | 3 | 1 | 18 | 58.53 | |
CN(C)S(=O)(=O)C1CC1N | CN(C)S(=O)(=O)C1CC1N | true | CC1CC1C(C)(C)C(C)C | C1CC1 | 164.23 | 38.9872 | -1.0226 | 3 | 1 | 22 | 63.4 |
CCS(=O)(=O)NC(=N)C#N | CCS(=O)(=O)NC(=N)C#N | true | CCC(C)CC(C)(C)CC | 161.186 | 35.9362 | -0.57345 | 4 | 2 | 17 | 93.81 | |
CC1=C2C(O)CN2C(=N)S1 | Cc1sc(=N)n2c1C(O)C2 | false | CC1CC(C)C2C(C)CC12 | N=c1scc2n1CC2 | 156.21 | 37.8605 | 0.38449 | 4 | 2 | 18 | 49.01 |
CN(OCC1CC1)C(N)=S | CN(OCC1CC1)C(N)=S | true | CC(C)C(C)CCC1CC1 | C1CC1 | 160.242 | 43.2244 | 0.5034 | 2 | 1 | 22 | 38.49 |
COC1=CSC=C1CC#C | C#CCc1cscc1OC | false | CCCC1CCCC1CC | c1ccsc1 | 152.218 | 43.408 | 1.9324 | 2 | 0 | 18 | 9.23 |
CN1CCC2NC2S1(=O)=O | CN1CCC2NC2S1(=O)=O | true | CC1CCC2CC2C1(C)C | O=S1(=O)NCCC2NC21 | 162.214 | 36.8785 | -1.0504 | 3 | 1 | 20 | 59.32 |
CN1SC(=O)C2=C1CCN2 | Cn1sc(=O)c2c1CCN2 | false | CC1CC(C)C2CCCC12 | O=c1s[nH]c2c1NCC2 | 156.21 | 41.7537 | 0.4148 | 4 | 1 | 18 | 34.03 |
CC1=CNS(=O)(=O)C1C#C | C#CC1C(C)=CNS1(=O)=O | false | CCC1C(C)CCC1(C)C | O=S1(=O)CC=CN1 | 157.194 | 38.4335 | -0.175 | 2 | 1 | 17 | 46.17 |
CC=C(C)S(=O)(=O)C=NO | CC=C(C)S(=O)(=O)C=NO | true | CCCC(C)(C)C(C)CC | 163.198 | 38.6293 | 0.7424 | 4 | 1 | 19 | 66.73 | |
COC=C1C=CNS1(=O)=O | COC=C1C=CNS1(=O)=O | true | CCCC1CCCC1(C)C | C=C1C=CNS1(=O)=O | 161.182 | 36.2875 | -0.0791 | 3 | 1 | 17 | 55.4 |
NS(=O)(=O)C12CN1C=NC2 | NS(=O)(=O)C12CN=CN1C2 | false | CC(C)(C)C12CCCC1C2 | C1=NCC2CN12 | 161.186 | 35.9032 | -1.6713 | 4 | 1 | 17 | 75.53 |
CC(=CCN)C1=NSC=N1 | CC(=CCN)c1ncsn1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 155.226 | 42.6144 | 0.9001 | 4 | 1 | 19 | 51.8 |
CN(C)C1=NC(C=C)=NS1 | C=Cc1nsc(N(C)C)n1 | false | CCC1CCC(C(C)C)C1 | c1ncsn1 | 155.226 | 44.327 | 1.2471 | 4 | 0 | 19 | 29.02 |
CC1=CCS(=O)(=O)NCC1 | CC1=CCS(=O)(=O)NCC1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)CC=CCCN1 | 161.226 | 40.1635 | 0.2558 | 2 | 1 | 21 | 46.17 |
ClC1=CNC=C1OCC=O | O=CCOc1c[nH]cc1Cl | false | CCCCC1CCCC1C | c1cc[nH]c1 | 159.572 | 37.3617 | 1.2458 | 2 | 1 | 16 | 42.09 |
NC(=S)N1C=CCCC=C1 | NC(=S)N1C=CCCC=C1 | true | CC(C)C1CCCCCC1 | C1=CNC=CCC1 | 154.238 | 46.1384 | 1.3532 | 1 | 1 | 20 | 29.26 |
O=S1(=O)C2CC3OC2C1O3 | O=S1(=O)C2CC3OC2C1O3 | true | CC1(C)C2CC3CC2C1C3 | O=S1(=O)C2CC3OC2C1O3 | 162.166 | 30.8588 | -0.7453 | 4 | 0 | 16 | 52.6 |
CC1=CC=C(Cl)C(=C1)C#N | Cc1ccc(Cl)c(C#N)c1 | false | CCC1CC(C)CCC1C | c1ccccc1 | 151.596 | 40.904 | 2.5201 | 1 | 0 | 16 | 23.79 |
C1CC2=NSC=C2C=CO1 | C1=Cc2csnc2CCO1 | false | C1CCC2CCCC2CC1 | C1=Cc2csnc2CCO1 | 153.206 | 40.804 | 1.6865 | 3 | 0 | 17 | 22.12 |
CC1OCC(C=O)S1(=O)=O | CC1OCC(C=O)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CCOC1 | 164.182 | 34.1858 | -0.6551 | 4 | 0 | 18 | 60.44 |
N=C1CC=CS(=O)(=O)NN1 | N=C1CC=CS(=O)(=O)NN1 | true | CC1CCCC(C)(C)CC1 | N=C1CC=CS(=O)(=O)NN1 | 161.186 | 36.6749 | -0.69493 | 3 | 3 | 17 | 82.05 |
O=C1NC2CCC1S2(=O)=O | O=C1NC2CCC1S2(=O)=O | true | CC1CC2CCC1C2(C)C | O=C1NC2CCC1S2(=O)=O | 161.182 | 33.8725 | -0.9805 | 3 | 1 | 17 | 63.24 |
CCC1=C(OC)SC=C1C | CCc1c(C)csc1OC | false | CCC1CCC(C)C1CC | c1ccsc1 | 156.25 | 44.986 | 2.62752 | 2 | 0 | 22 | 9.23 |
CC(=C)C1=C(SN=N1)C=C | C=Cc1snnc1C(=C)C | false | CCC1CCCC1C(C)C | c1csnn1 | 152.222 | 44.708 | 2.2142 | 3 | 0 | 18 | 25.78 |
CC1=CC(=C)S(=O)(=O)C1=O | C=C1C=C(C)C(=O)S1(=O)=O | false | CC1CC(C)C(C)(C)C1C | C=C1C=CC(=O)S1(=O)=O | 158.178 | 36.8238 | 0.4014 | 3 | 0 | 16 | 51.21 |
CNC1=C(Cl)C(N)=CN1O | CNc1c(Cl)c(N)cn1O | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 161.592 | 40.5856 | 1.0027 | 4 | 3 | 18 | 63.21 |
CCCS(=O)(=O)CCC#N | CCCS(=O)(=O)CCC#N | true | CCCCC(C)(C)CCC | 161.226 | 39.1748 | 0.72488 | 3 | 0 | 21 | 57.93 | |
CCN1SC=C(C=C)C1=N | C=Cc1csn(CC)c1=N | false | CCC1CCC(CC)C1C | N=c1ccs[nH]1 | 154.238 | 43.9287 | 1.69197 | 3 | 1 | 20 | 28.78 |
CC(=C)C1CC2=CSN=C12 | C=C(C)C1Cc2csnc21 | false | CC(C)C1CC2CCCC21 | c1snc2c1CC2 | 151.234 | 43.373 | 2.3589 | 2 | 0 | 19 | 12.89 |
COC1=CNS(=O)(=O)CC1 | COC1=CNS(=O)(=O)CC1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)CCC=CN1 | 163.198 | 36.6315 | -0.2027 | 3 | 1 | 19 | 55.4 |
COCC1OS(=O)(=O)C1C | COCC1OS(=O)(=O)C1C | true | CCCC1CC(C)(C)C1C | O=S1(=O)CCO1 | 166.198 | 35.1308 | -0.2501 | 4 | 0 | 20 | 52.6 |
CN(C)C1=CC(Cl)=CN1O | CN(C)c1cc(Cl)cn1O | false | CC1CC(C)C(C(C)C)C1 | c1cc[nH]c1 | 160.604 | 40.9535 | 1.4448 | 3 | 1 | 19 | 28.4 |
ONC(=S)NC(C=C)C=C | C=CC(C=C)NC(=S)NO | false | CCC(C)CC(CC)CC | 158.226 | 44.8379 | 0.5803 | 2 | 3 | 20 | 44.29 | |
CC1=CS(=O)(=O)C(C)(C)C1 | CC1=CS(=O)(=O)C(C)(C)C1 | true | CC1CC(C)(C)C(C)(C)C1 | O=S1(=O)C=CCC1 | 160.238 | 41.3728 | 1.4873 | 2 | 0 | 22 | 34.14 |
CC1CS(=O)(=O)N(C)C1=N | CC1CS(=O)(=O)N(C)C1=N | true | CC1CC(C)(C)C(C)C1C | N=C1CCS(=O)(=O)N1 | 162.214 | 38.4405 | -0.12503 | 3 | 1 | 20 | 61.23 |
CC#CC1=CSN=C1CO | CC#Cc1csnc1CO | false | CCCC1CCCC1CC | c1cnsc1 | 153.206 | 40.5888 | 1.0068 | 3 | 1 | 17 | 33.12 |
CC1NCC2=C1N=C(N)S2 | CC1NCc2sc(N)nc21 | false | CC1CC2CCC(C)C2C1 | c1nc2c(s1)CNC2 | 155.226 | 41.7811 | 0.8895 | 4 | 2 | 19 | 50.94 |
CCCC(=O)NS(C)(=O)=O | CCCC(=O)NS(C)(=O)=O | true | CCCC(C)CC(C)(C)C | 165.214 | 37.8945 | -0.1377 | 3 | 1 | 21 | 63.24 | |
CCC1CNC2=C1N=NS2 | CCC1CNc2snnc21 | false | CCC1CCC2CCCC12 | C1Cc2nnsc2N1 | 155.226 | 41.4307 | 1.4572 | 4 | 1 | 19 | 37.81 |
CNC1=C(O)SC(=C1)C#N | CNc1cc(C#N)sc1O | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 154.194 | 40.2455 | 1.36708 | 4 | 2 | 16 | 56.05 |
CC=CS(=O)(=O)NN=CN | CC=CS(=O)(=O)NN=CN | true | CCCCC(C)(C)CCC | 163.202 | 39.5489 | -0.6586 | 3 | 2 | 19 | 84.55 | |
O=C1C2(CN2)C=CS1(=O)=O | O=C1C2(C=CS1(=O)=O)CN2 | false | CC1C(C)(C)CCC12CC2 | O=C1C2(C=CS1(=O)=O)CN2 | 159.166 | 33.8005 | -1.2029 | 4 | 1 | 15 | 73.15 |
OC1C2CN2C(=S)N2CC12 | OC1C2CN2C(=S)N2CC12 | true | CC1C2CC2C(C)C2CC12 | S=C1N2CC2CC2CN12 | 156.21 | 39.5928 | -0.9858 | 2 | 1 | 18 | 26.25 |
CN=C1NC2=C(S1)C=CN2 | CN=c1[nH]c2[nH]ccc2s1 | false | CCC1CC2CCCC2C1 | N=c1[nH]c2[nH]ccc2s1 | 153.21 | 42.0134 | 1.088 | 2 | 2 | 17 | 43.94 |
O=C1CCOC2=CSN=C12 | O=C1CCOc2csnc21 | false | CC1CCCC2CCCC12 | O=C1CCOc2csnc21 | 155.178 | 36.5565 | 1.1083 | 4 | 0 | 15 | 39.19 |
C=CNS(=O)(=O)C#CC=O | C=CNS(=O)(=O)C#CC=O | true | CCCCC(C)(C)CCC | 159.166 | 36.0925 | -0.7909 | 3 | 1 | 15 | 63.24 | |
CCCN=C1SN(O)C=N1 | CCCN=c1ncn(O)s1 | false | CCCCC1CCC(C)C1 | N=c1nc[nH]s1 | 159.214 | 38.0095 | 0.4926 | 5 | 1 | 19 | 50.41 |
CN(C)C1=C(C=CS1)C#C | C#Cc1ccsc1N(C)C | false | CCC1CCCC1C(C)C | c1ccsc1 | 151.234 | 46.581 | 1.7954 | 2 | 0 | 19 | 3.24 |
NS(=O)(=O)CC1CC1C=O | NS(=O)(=O)CC1CC1C=O | true | CCC1CC1CC(C)(C)C | C1CC1 | 163.198 | 35.6352 | -0.8901 | 3 | 1 | 19 | 77.23 |
NN=CCC1=C(O)SC=C1 | NN=CCc1ccsc1O | false | CCCCC1CCCC1C | c1ccsc1 | 156.21 | 42.3672 | 0.9407 | 4 | 2 | 18 | 58.61 |
NCC(=C)C1CS(=O)(=O)O1 | C=C(CN)C1CS(=O)(=O)O1 | false | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCO1 | 163.198 | 36.8542 | -0.7701 | 4 | 1 | 19 | 69.39 |
NC1CNCC2=C1SC=N2 | NC1CNCc2ncsc21 | false | CC1CCCC2CCCC12 | c1nc2c(s1)CCNC2 | 155.226 | 40.7491 | 0.2461 | 4 | 2 | 19 | 50.94 |
CC1=CC(Cl)=CN(N)C1=N | Cc1cc(Cl)cn(N)c1=N | false | CC1CC(C)C(C)C(C)C1 | N=c1cccc[nH]1 | 157.604 | 40.1841 | 0.64319 | 3 | 2 | 18 | 54.8 |
CC1(C=O)C=CCS1(=O)=O | CC1(C=O)C=CCS1(=O)=O | true | CCC1(C)CCCC1(C)C | O=S1(=O)CC=CC1 | 160.194 | 37.3958 | -0.0714 | 3 | 0 | 18 | 51.21 |
CC=C1CC=CS(=O)(=O)C1 | CC=C1CC=CS(=O)(=O)C1 | true | CCC1CCCC(C)(C)C1 | C=C1CC=CS(=O)(=O)C1 | 158.222 | 41.3008 | 1.2649 | 2 | 0 | 20 | 34.14 |
COCCC1=C(N)SC=C1 | COCCc1ccsc1N | false | CCCCC1CCCC1C | c1ccsc1 | 157.238 | 44.3114 | 1.5192 | 3 | 1 | 21 | 35.25 |
CCC1(C)ON=CS1(=O)=O | CCC1(C)ON=CS1(=O)=O | true | CCC1(C)CCCC1(C)C | O=S1(=O)C=NOC1 | 163.198 | 37.1928 | 0.5009 | 4 | 0 | 19 | 55.73 |
COC1=CC(CC#C)=NS1 | C#CCc1cc(OC)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 153.206 | 41.203 | 1.3274 | 3 | 0 | 17 | 22.12 |
NCCC1=C(Cl)C=C(N)O1 | NCCc1oc(N)cc1Cl | false | CCCC1CC(C)CC1C | c1ccoc1 | 160.604 | 40.8888 | 1.0164 | 3 | 2 | 19 | 65.18 |
NC1=C2C=CN(O)C2=CS1 | Nc1scc2c1ccn2O | false | CC1CCC2C(C)CCC12 | c1cc2cscc2[nH]1 | 154.194 | 41.4119 | 1.5223 | 4 | 2 | 16 | 51.18 |
OS(=O)(=O)C12CN1C=NC2 | O=S(=O)(O)C12CN=CN1C2 | false | CC(C)(C)C12CCCC1C2 | C1=NCC2CN12 | 162.17 | 34.3446 | -1.072 | 4 | 1 | 16 | 69.74 |
NCC=CC1=CSC(=N)N1 | N=c1[nH]c(C=CCN)cs1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 155.226 | 42.6128 | 0.52757 | 3 | 3 | 19 | 65.66 |
C=CC(=C)N1CCS1(=O)=O | C=CC(=C)N1CCS1(=O)=O | true | CCC(C)C1CCC1(C)C | O=S1(=O)CCN1 | 159.21 | 39.8298 | 0.3315 | 2 | 0 | 19 | 37.38 |
OC1=C2C3CN(C3)C2=CS1 | Oc1scc2c1C1CN2C1 | false | CC1CCC2C3CC(C3)C12 | c1scc2c1C1CN2C1 | 153.206 | 40.9378 | 1.3709 | 3 | 1 | 17 | 23.47 |
C1CCN(C1)C1=CN=NS1 | c1nnsc1N1CCCC1 | false | C1CCC(C2CCCC2)C1 | c1nnsc1N1CCCC1 | 155.226 | 41.356 | 1.1383 | 4 | 0 | 19 | 29.02 |
NC1=C(N2CC2)C(=O)NS1 | Nc1s[nH]c(=O)c1N1CC1 | false | CC1CCC(C)C1C1CC1 | O=c1[nH]scc1N1CC1 | 157.198 | 41.5651 | -0.1614 | 4 | 2 | 17 | 61.89 |
NC(=O)CC1=CC(N)=CS1 | NC(=O)Cc1cc(N)cs1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 156.21 | 41.6298 | 0.3581 | 3 | 2 | 18 | 69.11 |
CC1=CC2=C(NN=C2N)S1 | Cc1cc2c(N)n[nH]c2s1 | false | CC1CC2CCC(C)C2C1 | c1cc2cn[nH]c2s1 | 153.21 | 43.1201 | 1.51502 | 3 | 2 | 17 | 54.7 |
N=CNC1=CSC(C=O)=N1 | N=CNc1csc(C=O)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 155.182 | 39.9079 | 0.97457 | 4 | 2 | 15 | 65.84 |
CC(C)N=C1NSC(=O)N1 | CC(C)N=c1[nH]sc(=O)[nH]1 | false | CC(C)CC1CCC(C)C1 | N=c1[nH]sc(=O)[nH]1 | 159.214 | 39.9894 | 0.0736 | 3 | 2 | 19 | 61.01 |
ON1CC(=C)S(=O)(=O)N=C1 | C=C1CN(O)C=NS1(=O)=O | false | CC1CCC(C)(C)C(C)C1 | C=C1CNC=NS1(=O)=O | 162.17 | 35.0443 | -0.437 | 4 | 1 | 16 | 69.97 |
NC1=CC=CC(Cl)=C1CO | Nc1cccc(Cl)c1CO | false | CCC1C(C)CCCC1C | c1ccccc1 | 157.6 | 41.7872 | 1.4145 | 2 | 2 | 18 | 46.25 |
CNCS(=O)(=O)C#CC#C | C#CC#CS(=O)(=O)CNC | false | CCCCC(C)(C)CCC | 157.194 | 39.4555 | -0.8278 | 3 | 1 | 17 | 46.17 | |
CN1N=CNC(=C)S1(=O)=O | C=C1NC=NN(C)S1(=O)=O | false | CC1CCCC(C)C1(C)C | C=C1NC=NNS1(=O)=O | 161.186 | 37.4505 | -0.7343 | 4 | 1 | 17 | 61.77 |
COC(C)S(=O)(=O)C1CC1 | COC(C)S(=O)(=O)C1CC1 | true | CCC(C)C(C)(C)C1CC1 | C1CC1 | 164.226 | 38.4128 | 0.556 | 3 | 0 | 22 | 43.37 |
CCN1C2CCS(=O)(=O)C12 | CCN1C2CCS(=O)(=O)C21 | false | CCC1C2CCC(C)(C)C12 | O=S1(=O)CCC2NC21 | 161.226 | 38.3598 | -0.1649 | 3 | 0 | 21 | 37.15 |
CCN1SN=CC1=NC=O | CCn1sncc1=NC=O | false | CCCC1CCCC1CC | N=c1cns[nH]1 | 157.198 | 37.405 | 0.0216 | 4 | 0 | 17 | 47.25 |
CC1=CSC2=C1C=NN2N | Cc1csc2c1cnn2N | false | CC1CCC2C(C)CCC12 | c1cc2cn[nH]c2s1 | 153.21 | 42.4974 | 1.12002 | 4 | 1 | 17 | 43.84 |
CC(O)C#CCS(O)(=O)=O | CC(O)C#CCS(=O)(=O)O | false | CC(C)CCCC(C)(C)C | 164.182 | 35.8724 | -0.7416 | 3 | 2 | 18 | 74.6 | |
N=C1NC(=O)SN1C1CC1 | N=c1[nH]c(=O)sn1C1CC1 | false | CC1CC(C)C(C2CC2)C1 | N=c1[nH]c(=O)sn1C1CC1 | 157.198 | 37.0554 | 0.05227 | 4 | 2 | 17 | 61.64 |
CNC1=C(N)SC(C)=C1Cl | CNc1c(N)sc(C)c1Cl | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 176.672 | 48.0251 | 2.33382 | 3 | 2 | 19 | 38.05 |
NC1C(=NNS1(=O)=O)C#C | C#CC1=NNS(=O)(=O)C1N | false | CCC1CCC(C)(C)C1C | O=S1(=O)CC=NN1 | 159.17 | 36.2989 | -1.8066 | 4 | 2 | 15 | 84.55 |
CCC1=C(C)SC(=C1)C#N | CCc1cc(C#N)sc1C | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 151.234 | 43.149 | 2.4906 | 2 | 0 | 19 | 23.79 |
CC1=CC2=C(O1)SNC2=O | Cc1cc2c(=O)[nH]sc2o1 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]sc2occc12 | 155.178 | 39.4487 | 1.49102 | 3 | 1 | 15 | 46 |
NC1=CC(Cl)=C(CC=C)N1 | C=CCc1[nH]c(N)cc1Cl | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 156.616 | 44.1161 | 1.9788 | 1 | 2 | 19 | 41.81 |
COC1=C(CN)SC(C)=N1 | COc1nc(C)sc1CN | false | CCC1CC(C)CC1CC | c1cscn1 | 158.226 | 41.2944 | 0.91882 | 4 | 1 | 20 | 48.14 |
CC1=C(O)SC2=C1C=CS2 | Cc1c(O)sc2sccc12 | false | CC1CC2CCCC2C1C | c1cc2ccsc2s1 | 170.258 | 46.1038 | 2.97682 | 3 | 1 | 16 | 20.23 |
CCOC1=CSC=C1C#N | CCOc1cscc1C#N | false | CCCC1CCCC1CC | c1ccsc1 | 153.206 | 40.203 | 2.01848 | 3 | 0 | 17 | 33.02 |
C=CNC(=S)N1CC1C#N | C=CNC(=S)N1CC1C#N | true | CCCC(C)C1CC1CC | C1CN1 | 153.21 | 42.0377 | 0.21218 | 2 | 1 | 17 | 38.83 |
C#CC1C=CC2=C1N=CS2 | C#CC1C=Cc2scnc21 | false | CCC1CCC2CCCC12 | C1=Cc2scnc2C1 | 147.202 | 42.722 | 1.8867 | 2 | 0 | 15 | 12.89 |
CCC1NC1C1=NC=CS1 | CCC1NC1c1nccs1 | false | CCC1CC1C1CCCC1 | c1csc(C2CN2)n1 | 154.238 | 42.0697 | 1.566 | 3 | 1 | 20 | 34.83 |
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