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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
OC1CNCC2=CSC=C12 | OC1CNCc2cscc21 | false | CC1CCCC2CCCC12 | c1scc2c1CCNC2 | 155.222 | 40.9855 | 0.8847 | 3 | 2 | 19 | 32.26 |
ClC1=CNC=C1C1CCN1 | Clc1c[nH]cc1C1CCN1 | false | CC1CCCC1C1CCC1 | c1cc(C2CCN2)c[nH]1 | 156.616 | 41.1634 | 1.7025 | 1 | 2 | 19 | 27.82 |
CC(=C)NS(=O)(=O)C1CC1 | C=C(C)NS(=O)(=O)C1CC1 | false | CC(C)CC(C)(C)C1CC1 | C1CC1 | 161.226 | 39.8915 | 0.6018 | 2 | 1 | 21 | 46.17 |
CC1CC1(CO)S(N)(=O)=O | CC1CC1(CO)S(N)(=O)=O | true | CCC1(C(C)(C)C)CC1C | C1CC1 | 165.214 | 36.705 | -0.9542 | 3 | 2 | 21 | 80.39 |
CCCC#CCS(O)(=O)=O | CCCC#CCS(=O)(=O)O | false | CCCCCCC(C)(C)C | 162.21 | 39.0996 | 0.6777 | 2 | 1 | 20 | 54.37 | |
CC1C2NC(=S)NN(C)C12 | CC1C2NC(=S)NN(C)C12 | true | CC1CC(C)C2C(C)C2C1 | S=C1NNC2CC2N1 | 157.242 | 43.3724 | -0.3022 | 2 | 2 | 21 | 27.3 |
CCC1=C(N)C(N)=C(N)S1 | CCc1sc(N)c(N)c1N | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 157.242 | 46.9342 | 1.0571 | 4 | 3 | 21 | 78.06 |
O=S1(=O)CC=COC=NN1 | O=S1(=O)CC=COC=NN1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CC=COC=NN1 | 162.17 | 35.6395 | -0.607 | 4 | 1 | 16 | 67.76 |
OCCCOC1=NSC=C1 | OCCCOc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 159.21 | 39.3118 | 0.9043 | 4 | 1 | 19 | 42.35 |
NC1=CC=CC2=CSN=C12 | Nc1cccc2csnc12 | false | CC1CCCC2CCCC12 | c1ccc2nscc2c1 | 150.206 | 44.0324 | 1.8785 | 3 | 1 | 16 | 38.91 |
CNC(=S)N(C)C1CC1C | CNC(=S)N(C)C1CC1C | true | CCC(C)C(C)C1CC1C | C1CC1 | 158.27 | 46.9897 | 0.8309 | 1 | 1 | 24 | 15.27 |
CC(C=C)C1=CSC(C)=N1 | C=CC(C)c1csc(C)n1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 153.25 | 45.463 | 2.74102 | 2 | 0 | 21 | 12.89 |
C=CC1=C(NSC1=O)C#N | C=Cc1c(C#N)[nH]sc1=O | false | CCC1CCC(C)C1CC | O=c1cc[nH]s1 | 152.178 | 39.7457 | 0.95108 | 3 | 1 | 14 | 56.65 |
CN1NCS(=O)(=O)CC1=N | CN1NCS(=O)(=O)CC1=N | true | CC1CCC(C)(C)CC1C | N=C1CS(=O)(=O)CNN1 | 163.202 | 37.2792 | -1.21403 | 4 | 2 | 19 | 73.26 |
CC1NC(=S)N(C=O)C=C1 | CC1C=CN(C=O)C(=S)N1 | false | CCC1CCC(C)CC1C | S=C1NC=CCN1 | 156.21 | 42.2387 | 0.2351 | 2 | 1 | 18 | 32.34 |
CCN(C=N)C(=S)N1CC1 | CCN(C=N)C(=S)N1CC1 | true | CCC(CC)C(C)C1CC1 | C1CN1 | 157.242 | 45.3347 | 0.51587 | 2 | 1 | 21 | 30.1 |
NS(=O)(=O)C1=C(O)NC=C1 | NS(=O)(=O)c1cc[nH]c1O | false | CC1CCCC1C(C)(C)C | c1cc[nH]c1 | 162.17 | 33.8307 | -0.6323 | 3 | 3 | 16 | 96.18 |
CCC1=CC(C#C)=C(O)S1 | C#Cc1cc(CC)sc1O | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 152.218 | 43.2968 | 1.9974 | 2 | 1 | 18 | 20.23 |
CCCCCNS(C)(=O)=O | CCCCCNS(C)(=O)=O | true | CCCCCCC(C)(C)C | 165.258 | 42.3715 | 0.7258 | 2 | 1 | 25 | 46.17 | |
CC1C(C)C2=NC(=O)SN12 | CC1c2nc(=O)sn2C1C | false | CC1CC2C(C)C(C)C2C1 | O=c1nc2n(s1)CC2 | 156.21 | 39.5 | 0.9829 | 4 | 0 | 18 | 34.89 |
CC(C)C1=C(C)C(Cl)=CS1 | Cc1c(Cl)csc1C(C)C | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 174.696 | 48.155 | 3.83332 | 1 | 0 | 21 | 0 |
NN1C=CC(Cl)=C1C(N)=O | NC(=O)c1c(Cl)ccn1N | false | CC(C)C1C(C)CCC1C | c1cc[nH]c1 | 159.576 | 38.1103 | -0.0458 | 3 | 2 | 16 | 74.04 |
CNC1=CSC(COC)=C1 | CNc1csc(COC)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 157.238 | 44.5787 | 1.9362 | 3 | 1 | 21 | 21.26 |
CC1(O)CCNS(=O)(=O)C1 | CC1(O)CCNS(=O)(=O)C1 | true | CC1(C)CCCC(C)(C)C1 | O=S1(=O)CCCCN1 | 165.214 | 37.0303 | -0.9395 | 3 | 2 | 21 | 66.4 |
NC(C#C)C1=NNSC1=O | C#CC(N)c1n[nH]sc1=O | false | CCC(C)C1CCCC1C | O=c1cn[nH]s1 | 155.182 | 38.4961 | -0.5356 | 4 | 2 | 15 | 71.77 |
CC(CN)C1=C(C)N=CS1 | Cc1ncsc1C(C)CN | false | CCC(C)C1CCCC1C | c1cscn1 | 156.254 | 44.3204 | 1.51372 | 3 | 1 | 22 | 38.91 |
CC1=C(Cl)C(N)=C(CO)O1 | Cc1oc(CO)c(N)c1Cl | false | CCC1CC(C)C(C)C1C | c1ccoc1 | 161.588 | 38.7902 | 1.31592 | 3 | 2 | 18 | 59.39 |
OC12CN(C1)C1=C2C=NS1 | OC12CN(C1)c1sncc12 | false | CC12CC(C1)C1CCCC12 | c1nsc2c1C1CN2C1 | 154.194 | 38.2238 | 0.1643 | 4 | 1 | 16 | 36.36 |
CCCC(N)C1=NSC=N1 | CCCC(N)c1ncsn1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 157.242 | 41.7454 | 1.338 | 4 | 1 | 21 | 51.8 |
CC(N)C1=C(Cl)C=C(O)S1 | CC(N)c1sc(O)cc1Cl | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 177.656 | 43.5962 | 2.1268 | 3 | 2 | 18 | 46.25 |
COC(=CC#C)S(N)(=O)=O | C#CC=C(OC)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 161.182 | 37.0322 | -0.6041 | 3 | 1 | 17 | 69.39 | |
CC1ONS(=O)(=O)C11CC1 | CC1ONS(=O)(=O)C12CC2 | false | CC1CCC(C)(C)C12CC2 | O=S1(=O)NOCC12CC2 | 163.198 | 34.5675 | -0.2279 | 3 | 1 | 19 | 55.4 |
CC(CS(=O)(=O)C=C)C#N | C=CS(=O)(=O)CC(C)C#N | false | CCC(C)CC(C)(C)CC | 159.21 | 38.7608 | 0.70438 | 3 | 0 | 19 | 57.93 | |
S=C1NC(C#C)C2CN2N1 | C#CC1NC(=S)NN2CC12 | false | CCC1CC(C)CC2CC12 | S=C1NCC2CN2N1 | 153.21 | 41.9844 | -0.9349 | 2 | 2 | 17 | 27.07 |
CCNC1=CSN=C1CC | CCNc1csnc1CC | false | CCCC1CCCC1CC | c1cnsc1 | 156.254 | 45.6557 | 2.1373 | 3 | 1 | 22 | 24.92 |
O=S1(=O)C=CC2COC1C2 | O=S1(=O)C=CC2COC1C2 | true | CC1(C)CCC2CCC1C2 | O=S1(=O)C=CC2COC1C2 | 160.194 | 35.9068 | 0.2911 | 3 | 0 | 18 | 43.37 |
CC(=O)C1=CC(C)=C(C)S1 | CC(=O)c1cc(C)c(C)s1 | false | CC(C)C1CC(C)C(C)C1 | c1ccsc1 | 154.234 | 43.7975 | 2.56754 | 2 | 0 | 20 | 17.07 |
NC1=C(N=CS1)C#CC#C | C#CC#Cc1ncsc1N | false | CCCCC1CCCC1C | c1cscn1 | 148.19 | 42.2374 | 0.71 | 3 | 1 | 14 | 38.91 |
NC1CCC2=C1OC(=O)S2 | NC1CCc2sc(=O)oc21 | false | CC1CC2CCC(C)C2C1 | O=c1oc2c(s1)CCC2 | 157.194 | 38.1044 | 0.6473 | 4 | 1 | 17 | 56.23 |
CS(=O)(=O)C(O)C1(O)CC1 | CS(=O)(=O)C(O)C1(O)CC1 | true | CC(C(C)(C)C)C1(C)CC1 | C1CC1 | 166.198 | 35.0344 | -1.1257 | 4 | 2 | 20 | 74.6 |
OC12CCC1OS(=O)(=O)C2 | O=S1(=O)CC2(O)CCC2O1 | false | CC1(C)CC2CCC2(C)C1 | O=S1(=O)CC2CCC2O1 | 164.182 | 32.8436 | -0.7601 | 4 | 1 | 18 | 63.6 |
CC(N)C1=C(C)SC(=N)N1 | Cc1sc(=N)[nH]c1C(C)N | false | CC1CC(C)C(C(C)C)C1 | N=c1[nH]ccs1 | 157.242 | 41.8638 | 0.88379 | 3 | 3 | 21 | 65.66 |
COC(=C)C1=CC(Cl)=CS1 | C=C(OC)c1cc(Cl)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 174.652 | 45.372 | 3.0186 | 2 | 0 | 17 | 9.23 |
CCNC(=S)N(C)C(C)C | CCNC(=S)N(C)C(C)C | true | CCCC(C)C(C)C(C)C | 160.286 | 49.1737 | 1.221 | 1 | 1 | 26 | 15.27 | |
O=CC1OC2CC2S1(=O)=O | O=CC1OC2CC2S1(=O)=O | true | CCC1CC2CC2C1(C)C | O=S1(=O)COC2CC21 | 162.166 | 32.0498 | -0.9027 | 4 | 0 | 16 | 60.44 |
NS(=O)(=O)N1CCCCO1 | NS(=O)(=O)N1CCCCO1 | true | CC(C)(C)C1CCCCC1 | C1CCONC1 | 166.202 | 34.9992 | -0.7827 | 3 | 1 | 20 | 72.63 |
S=C1NCC2(CC2)N=CN1 | S=C1NC=NC2(CC2)CN1 | false | CC1CCCC2(CC1)CC2 | S=C1NC=NC2(CC2)CN1 | 155.226 | 44.1934 | 0.025 | 2 | 2 | 19 | 36.42 |
NC1=NSC(=C1)C(=C)C=O | C=C(C=O)c1cc(N)ns1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 154.194 | 41.6244 | 0.9374 | 4 | 1 | 16 | 55.98 |
OCC1=NC2=CSC=C2O1 | OCc1nc2cscc2o1 | false | CCC1CC2CCCC2C1 | c1nc2cscc2o1 | 155.178 | 37.8088 | 1.3816 | 4 | 1 | 15 | 46.26 |
CC1=NN(C=C1Cl)N1CC1 | Cc1nn(N2CC2)cc1Cl | false | CC1CC(C2CC2)CC1C | c1cnn(N2CC2)c1 | 157.604 | 39.925 | 0.79652 | 3 | 0 | 18 | 20.83 |
CC1=NN(CC#N)C(=N)S1 | Cc1nn(CC#N)c(=N)s1 | false | CCCC1CC(C)CC1C | N=c1[nH]ncs1 | 154.198 | 36.3087 | 0.25607 | 5 | 1 | 16 | 65.46 |
CCNC1=NC(=NS1)C#N | CCNc1nc(C#N)ns1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 154.198 | 38.7877 | 0.84158 | 5 | 1 | 16 | 61.6 |
CC1NCS(=O)(=O)CC=C1 | CC1C=CCS(=O)(=O)CN1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)CC=CCNC1 | 161.226 | 40.3915 | -0.0934 | 3 | 1 | 21 | 46.17 |
CC(C=O)C1=NOC=C1Cl | CC(C=O)c1nocc1Cl | false | CCC(C)C1CCCC1C | c1cnoc1 | 159.572 | 35.992 | 1.6304 | 3 | 0 | 16 | 43.1 |
NC1=CS(=O)(=O)NC(=C)O1 | C=C1NS(=O)(=O)C=C(N)O1 | false | CC1CC(C)CC(C)(C)C1 | C=C1NS(=O)(=O)C=CO1 | 162.17 | 34.5509 | -0.8352 | 4 | 2 | 16 | 81.42 |
CC(C)(N)C1=CSC(N)=N1 | CC(C)(N)c1csc(N)n1 | false | CC1CCC(C(C)(C)C)C1 | c1cscn1 | 157.242 | 43.7398 | 0.9191 | 4 | 2 | 21 | 64.93 |
CC1=CC(Cl)=CC(O)=C1N | Cc1cc(Cl)cc(O)c1N | false | CC1CC(C)C(C)C(C)C1 | c1ccccc1 | 157.6 | 42.2662 | 1.93622 | 2 | 2 | 18 | 46.25 |
CC1=CSC(CC#N)=C1O | Cc1csc(CC#N)c1O | false | CCCC1CCC(C)C1C | c1ccsc1 | 153.206 | 40.0378 | 1.8282 | 3 | 1 | 17 | 44.02 |
CN1CC=CCN(C)C1=S | CN1CC=CCN(C)C1=S | true | CC1CCCCC(C)C1C | S=C1NCC=CCN1 | 156.254 | 46.998 | 0.7047 | 1 | 0 | 22 | 6.48 |
O=S1(=O)CN(CCC#C)C1 | C#CCCN1CS(=O)(=O)C1 | false | CCCCC1CC(C)(C)C1 | O=S1(=O)CNC1 | 159.21 | 38.8098 | -0.3449 | 3 | 0 | 19 | 37.38 |
CCNC1=CNC(S1)=NO | CCNc1c[nH]c(=NO)s1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 159.214 | 40.1829 | 0.7979 | 4 | 3 | 19 | 60.41 |
CC(=C)C(C)=CS(O)(=O)=O | C=C(C)C(C)=CS(=O)(=O)O | false | CC(C)C(C)CC(C)(C)C | 162.21 | 40.1196 | 1.3541 | 2 | 1 | 20 | 54.37 | |
O=CN1NCC2=CSC=C12 | O=CN1NCc2cscc21 | false | CCC1CCC2CCCC12 | c1scc2c1CNN2 | 154.194 | 39.7017 | 0.7291 | 3 | 1 | 16 | 32.34 |
CCCC(C)S(=O)(=O)CO | CCCC(C)S(=O)(=O)CO | true | CCCC(C)C(C)(C)CC | 166.242 | 40.3756 | 0.5396 | 3 | 1 | 24 | 54.37 | |
C1C2CN1C1=C(C2)SC=N1 | c1nc2c(s1)CC1CN2C1 | false | C1CC2CC3CC(C3)C2C1 | c1nc2c(s1)CC1CN2C1 | 152.222 | 41.521 | 1.1354 | 3 | 0 | 18 | 16.13 |
N=C1CCC2=C(N1)C=CS2 | N=C1CCc2sccc2N1 | false | CC1CCC2CCCC2C1 | N=C1CCc2sccc2N1 | 152.222 | 43.9894 | 2.08347 | 2 | 2 | 18 | 35.88 |
CC1(NC2=NSC=C12)C=O | CC1(C=O)Nc2nscc21 | false | CCC1(C)CC2CCCC21 | c1snc2c1CN2 | 154.194 | 39.1527 | 0.9827 | 4 | 1 | 16 | 41.99 |
CN1CC(C=NN)S1(=O)=O | CN1CC(C=NN)S1(=O)=O | true | CCCC1CC(C)C1(C)C | O=S1(=O)CCN1 | 163.202 | 38.0172 | -1.4253 | 4 | 1 | 19 | 75.76 |
CC1C(=N)NOCS1(=O)=O | CC1C(=N)NOCS1(=O)=O | true | CC1CCCC(C)(C)C1C | N=C1CS(=O)(=O)CON1 | 164.186 | 35.1962 | -0.74073 | 4 | 2 | 18 | 79.25 |
OC1CC=CC2=C1C=CS2 | OC1CC=Cc2sccc21 | false | CC1CCCC2CCCC12 | C1=Cc2sccc2CC1 | 152.218 | 42.9298 | 2.1984 | 2 | 1 | 18 | 20.23 |
CCC1=NSC(CCN)=N1 | CCc1nsc(CCN)n1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 157.242 | 42.0454 | 0.6017 | 4 | 1 | 21 | 51.8 |
CC1C2N1CC1=C2SN=N1 | CC1C2c3snnc3CN12 | false | CC1C2CC3CCCC3C12 | C1c2nnsc2C2CN12 | 153.21 | 37.655 | 0.7969 | 4 | 0 | 17 | 28.79 |
OCCC#CC1=NSN=C1 | OCCC#Cc1cnsn1 | false | CCCCCC1CCCC1 | c1cnsn1 | 154.194 | 38.4898 | 0.272 | 4 | 1 | 16 | 46.01 |
CC1=CC2=C(CNCC2)S1 | Cc1cc2c(s1)CNCC2 | false | CC1CC2CCCCC2C1 | c1cc2c(s1)CNCC2 | 153.25 | 44.4667 | 1.70222 | 2 | 1 | 21 | 12.03 |
NCC1CC1OS(N)(=O)=O | NCC1CC1OS(N)(=O)=O | true | CCC1CC1CC(C)(C)C | C1CC1 | 166.202 | 35.1416 | -1.4463 | 4 | 2 | 20 | 95.41 |
CCC(=C)C(C)NC(N)=S | C=C(CC)C(C)NC(N)=S | false | CCC(C)C(C)CC(C)C | 158.27 | 48.8141 | 1.1743 | 1 | 2 | 24 | 38.05 | |
O=C1SN2C=NCCC2=N1 | O=c1nc2n(s1)C=NCC2 | false | CC1CC2CCCCC2C1 | O=c1nc2n(s1)C=NCC2 | 155.182 | 38.835 | -0.2627 | 5 | 0 | 15 | 47.25 |
NNS(=O)(=O)NC=CC=C | C=CC=CNS(=O)(=O)NN | false | CCCCCC(C)(C)CC | 163.202 | 38.7156 | -1.0162 | 3 | 3 | 19 | 84.22 | |
O=S1(=O)NC2CC3NC2C13 | O=S1(=O)NC2CC3NC2C31 | false | CC1(C)CC2CC3CC2C31 | O=S1(=O)NC2CC3NC2C31 | 160.198 | 34.9602 | -1.5993 | 3 | 2 | 18 | 58.2 |
CC1CCC(=C)S(=O)(=O)O1 | C=C1CCC(C)OS1(=O)=O | false | CC1CCC(C)C(C)(C)C1 | C=C1CCCOS1(=O)=O | 162.21 | 37.8408 | 1.0288 | 3 | 0 | 20 | 43.37 |
C#CC(C#C)C1=NC=NS1 | C#CC(C#C)c1ncns1 | false | CCC(CC)C1CCCC1 | c1ncsn1 | 148.19 | 40.316 | 0.8881 | 3 | 0 | 14 | 25.78 |
CCCC1=C(OC)SC=N1 | CCCc1ncsc1OC | false | CCCC1CCCC1CC | c1cscn1 | 157.238 | 42.661 | 2.1042 | 3 | 0 | 21 | 22.12 |
CCC1=CSC=C1CC=O | CCc1cscc1CC=O | false | CCCC1CCCC1CC | c1ccsc1 | 154.234 | 43.465 | 2.0519 | 2 | 0 | 20 | 17.07 |
CCS(=O)(=O)OCC(C)=O | CCS(=O)(=O)OCC(C)=O | true | CCC(C)(C)CCC(C)C | 166.198 | 36.0938 | -0.0583 | 4 | 0 | 20 | 60.44 | |
C=C1CNN2C(=O)SC=C12 | C=C1CNn2c1csc2=O | false | CC1CCC2C(C)CCC12 | C=C1CNn2c1csc2=O | 154.194 | 41.8407 | 0.4801 | 4 | 1 | 16 | 34.03 |
CC1=C(OC(N)=N)SC=C1 | Cc1ccsc1OC(=N)N | false | CC(C)CC1CCCC1C | c1ccsc1 | 156.21 | 41.5981 | 1.32879 | 3 | 2 | 18 | 59.1 |
CNNC(=S)NC(C)C=O | CNNC(=S)NC(C)C=O | true | CCCC(C)CC(C)CC | 161.23 | 43.4551 | -0.8277 | 3 | 3 | 21 | 53.16 | |
CN(C)C1=NC(O)=C(C)S1 | Cc1sc(N(C)C)nc1O | false | CC(C)C1CC(C)C(C)C1 | c1cscn1 | 158.226 | 42.8428 | 1.22312 | 4 | 1 | 20 | 36.36 |
CCNN1CC(=C)NC1=S | C=C1CN(NCC)C(=S)N1 | false | CCCC1CC(C)CC1C | C=C1CNC(=S)N1 | 157.242 | 45.2564 | 0.2147 | 2 | 2 | 21 | 27.3 |
ONC1=NSC=C1CC=C | C=CCc1csnc1NO | false | CCCC1CCCC1CC | c1cnsc1 | 156.21 | 41.4242 | 1.6727 | 4 | 2 | 18 | 45.15 |
ON1CC(=C)CCNC1=S | C=C1CCNC(=S)N(O)C1 | false | CC1CCCC(C)C(C)C1 | C=C1CCNC(=S)NC1 | 158.226 | 42.8502 | 0.512 | 2 | 2 | 20 | 35.5 |
OC1=C(NC=C1Cl)C1CO1 | Oc1c(Cl)c[nH]c1C1CO1 | false | CC1CCC(C2CC2)C1C | c1c[nH]c(C2CO2)c1 | 159.572 | 36.1605 | 1.445 | 2 | 2 | 16 | 48.55 |
CC(=C)C1(C)OCS1(=O)=O | C=C(C)C1(C)OCS1(=O)=O | false | CC(C)C1(C)CCC1(C)C | O=S1(=O)COC1 | 162.21 | 38.0908 | 0.6812 | 3 | 0 | 20 | 43.37 |
CC(ON=C)C1=CN=CS1 | C=NOC(C)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 156.21 | 41.163 | 1.8363 | 4 | 0 | 18 | 34.48 |
CC(CN)=NNS(C)(=O)=O | CC(CN)=NNS(C)(=O)=O | true | CCC(C)CCC(C)(C)C | 165.218 | 40.1429 | -1.1298 | 4 | 2 | 21 | 84.55 | |
CC1=CC(N)=CC(C)=C1Cl | Cc1cc(N)cc(C)c1Cl | false | CC1CC(C)C(C)C(C)C1 | c1ccccc1 | 155.628 | 45.3384 | 2.53904 | 1 | 1 | 20 | 26.02 |
CC1C(O)C1CS(O)(=O)=O | CC1C(O)C1CS(=O)(=O)O | false | CC1C(C)C1CC(C)(C)C | C1CC1 | 166.198 | 35.0764 | -0.499 | 3 | 2 | 20 | 74.6 |
CC(C)NC1=CSNC1=O | CC(C)Nc1cs[nH]c1=O | false | CC(C)CC1CCCC1C | O=c1ccs[nH]1 | 158.226 | 43.6984 | 1.2567 | 3 | 2 | 20 | 44.89 |
CC1CCC(O)CS1(=O)=O | CC1CCC(O)CS1(=O)=O | true | CC1CCC(C)C(C)(C)C1 | O=S1(=O)CCCCC1 | 164.226 | 38.4896 | -0.0556 | 3 | 1 | 22 | 54.37 |
CCC1=C(Cl)C(=O)C=NO1 | CCc1oncc(=O)c1Cl | false | CCC1CCCC(C)C1C | O=c1cconc1 | 159.572 | 37.161 | 1.2506 | 3 | 0 | 16 | 43.1 |
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