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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC(=S)NC1=CC(=C)CO1 | C=C1C=C(NC(N)=S)OC1 | false | CC(C)CC1CCC(C)C1 | C=C1C=COC1 | 156.21 | 43.0961 | 0.2474 | 2 | 2 | 18 | 47.28 |
NC(=S)N(O)CC#CC#C | C#CC#CCN(O)C(N)=S | false | CCCCCC(C)C(C)C | 154.194 | 41.8869 | -0.4422 | 2 | 2 | 16 | 49.49 | |
CC1C(O)C1(N)S(N)(=O)=O | CC1C(O)C1(N)S(N)(=O)=O | true | CC1C(C)C1(C)C(C)(C)C | C1CC1 | 166.202 | 35.1964 | -2.0595 | 4 | 3 | 20 | 106.41 |
O=S1(=O)C2NC2C2COC12 | O=S1(=O)C2NC2C2COC21 | false | CC1(C)C2CCC2C2CC21 | O=S1(=O)C2NC2C2COC21 | 161.182 | 32.8615 | -1.3148 | 4 | 1 | 17 | 65.31 |
OCC1=CSC(=C1)N1CC1 | OCc1csc(N2CC2)c1 | false | CCC1CCC(C2CC2)C1 | c1csc(N2CC2)c1 | 155.222 | 42.4548 | 1.0604 | 3 | 1 | 19 | 23.24 |
CC1=C(SC=C1)C(N)C=C | C=CC(N)c1sccc1C | false | CCC(C)C1CCCC1C | c1ccsc1 | 153.25 | 46.1814 | 2.24232 | 2 | 1 | 21 | 26.02 |
COC1=CC2=CSC=C2C1 | COC1=Cc2cscc2C1 | false | CCC1CC2CCCC2C1 | C1=Cc2cscc2C1 | 152.218 | 43.009 | 2.2915 | 2 | 0 | 18 | 9.23 |
CN1C(N)=CC2=C1SC=N2 | Cn1c(N)cc2ncsc21 | false | CC1CC2CCCC2C1C | c1cc2ncsc2[nH]1 | 153.21 | 43.0034 | 1.217 | 4 | 1 | 17 | 43.84 |
CC1NC(=S)NCC(C)=C1 | CC1=CC(C)NC(=S)NC1 | false | CC1CCC(C)CC(C)C1 | S=C1NCC=CCN1 | 156.254 | 46.9554 | 0.7989 | 1 | 2 | 22 | 24.06 |
CC1COC2(CC2)S1(=O)=O | CC1COC2(CC2)S1(=O)=O | true | CC1CCC2(CC2)C1(C)C | O=S1(=O)CCOC12CC2 | 162.21 | 36.2988 | 0.31 | 3 | 0 | 20 | 43.37 |
OC1=C2COCCC2=CS1 | Oc1scc2c1COCC2 | false | CC1CCC2CCCCC12 | c1scc2c1CCOC2 | 156.206 | 39.3438 | 1.5264 | 3 | 1 | 18 | 29.46 |
OCC1=C(O)SN=C1C#C | C#Cc1nsc(O)c1CO | false | CCC1CCC(C)C1CC | c1cnsc1 | 155.178 | 37.6366 | 0.3223 | 4 | 2 | 15 | 53.35 |
O=S1(=O)NC=NC2CNC12 | O=S1(=O)NC=NC2CNC21 | false | CC1(C)CCCC2CCC21 | O=S1(=O)NC=NC2CNC21 | 161.186 | 36.1262 | -1.7544 | 4 | 2 | 17 | 70.56 |
CCCNCS(=O)(=O)NO | CCCNCS(=O)(=O)NO | true | CCCCCC(C)(C)CC | 168.218 | 37.0027 | -0.7479 | 4 | 3 | 22 | 78.43 | |
NS(=O)(=O)C=CNCC#C | C#CCNC=CS(N)(=O)=O | false | CCCCCCC(C)(C)C | 160.198 | 39.0829 | -1.0311 | 3 | 2 | 18 | 72.19 | |
CC(=C)C(=C)C1=NSN=C1 | C=C(C)C(=C)c1cnsn1 | false | CC(C)C(C)C1CCCC1 | c1cnsn1 | 152.222 | 43.757 | 2.1274 | 3 | 0 | 18 | 25.78 |
NNS(=O)(=O)C1CC=CO1 | NNS(=O)(=O)C1CC=CO1 | true | CCC(C)(C)C1CCCC1 | C1=COCC1 | 164.186 | 34.8729 | -0.9604 | 4 | 2 | 18 | 81.42 |
CCOC1=C(OC)SN=C1 | CCOc1cnsc1OC | false | CCCC1CCCC1CC | c1cnsc1 | 159.21 | 39.835 | 1.5504 | 4 | 0 | 19 | 31.35 |
NC(=N)OCC1=CSN=C1 | N=C(N)OCc1cnsc1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 157.198 | 38.8171 | 0.55317 | 4 | 2 | 17 | 71.99 |
OS(=O)(=O)C1OCC1C=C | C=CC1COC1S(=O)(=O)O | false | CCC1CCC1C(C)(C)C | C1COC1 | 164.182 | 34.9756 | 0.0327 | 3 | 1 | 18 | 63.6 |
CC=C(C)N1SC(=O)C=N1 | CC=C(C)n1ncc(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1cn[nH]s1 | 156.21 | 41.995 | 1.1855 | 4 | 0 | 18 | 34.89 |
CCC1=C2SC=CC2=CS1 | CCc1scc2ccsc12 | false | CCC1CCC2CCCC12 | c1cc2cscc2s1 | 168.286 | 49.08 | 3.5252 | 2 | 0 | 18 | 0 |
CC1(C)CC1S(=O)(=O)C=O | CC1(C)CC1S(=O)(=O)C=O | true | CCC(C)(C)C1CC1(C)C | C1CC1 | 162.21 | 37.8563 | 0.3899 | 3 | 0 | 20 | 51.21 |
ON1CC2=C(N=CS2)N=C1 | ON1C=Nc2ncsc2C1 | false | CC1CCC2CCCC2C1 | C1=Nc2ncsc2CN1 | 155.182 | 37.5955 | 1.0077 | 5 | 1 | 15 | 48.72 |
N=CNN=CS(=O)(=O)C#C | C#CS(=O)(=O)C=NNC=N | false | CCCCCC(C)(C)CC | 159.17 | 38.1642 | -0.86813 | 4 | 2 | 15 | 82.38 | |
S1C=CC(=C1)C1=CN=CS1 | c1cc(-c2cncs2)cs1 | false | C1CCC(C2CCCC2)C1 | c1cc(-c2cncs2)cs1 | 167.258 | 45.427 | 2.8716 | 3 | 0 | 15 | 12.89 |
CS(=O)(=O)CN(C=C)C=O | C=CN(C=O)CS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 163.198 | 37.8108 | -0.4096 | 3 | 0 | 19 | 54.45 | |
CC=C(C)S(=O)(=O)OC=C | C=COS(=O)(=O)C(C)=CC | false | CCCC(C)(C)C(C)CC | 162.21 | 39.6328 | 1.4 | 3 | 0 | 20 | 43.37 | |
OCCC1=CN=CS1(=O)=O | O=S1(=O)C=NC=C1CCO | false | CCCC1CCCC1(C)C | O=S1(=O)C=CN=C1 | 161.182 | 37.1976 | -0.3331 | 4 | 1 | 17 | 66.73 |
OC1C2CC(C2=O)S1(=O)=O | O=C1C2CC1S(=O)(=O)C2O | false | CC1C2CC1C(C)(C)C2C | O=C1C2CC1S(=O)(=O)C2 | 162.166 | 31.8286 | -1.3092 | 4 | 1 | 16 | 71.44 |
C1NC2CC1C1=C2SC=N1 | c1nc2c(s1)C1CC2CN1 | false | C1CC2C3CCC(C3)C2C1 | c1nc2c(s1)C1CC2CN1 | 152.222 | 40.2157 | 1.2747 | 3 | 1 | 18 | 24.92 |
NCC(O)C1CNC(=S)N1 | NCC(O)C1CNC(=S)N1 | true | CCC(C)C1CCC(C)C1 | S=C1NCCN1 | 161.23 | 42.5856 | -1.8477 | 3 | 4 | 21 | 70.31 |
C=CC1CC1C1=CSC=C1 | C=CC1CC1c1ccsc1 | false | CCC1CC1C1CCCC1 | c1cc(C2CC2)cs1 | 150.246 | 45.364 | 3.0376 | 1 | 0 | 20 | 0 |
CC(C=O)=CC1=NN=CS1 | CC(C=O)=Cc1nncs1 | false | CCC(C)CC1CCCC1 | c1nncs1 | 154.194 | 39.624 | 1.1403 | 4 | 0 | 16 | 42.85 |
CC1=NSC=C1C(=C)C#C | C#CC(=C)c1csnc1C | false | CCC(C)C1CCCC1C | c1cnsc1 | 149.218 | 44.718 | 2.09792 | 2 | 0 | 17 | 12.89 |
CCC1NNS(=O)(=O)C1C | CCC1NNS(=O)(=O)C1C | true | CCC1CCC(C)(C)C1C | O=S1(=O)CCNN1 | 164.23 | 38.7322 | -0.4089 | 3 | 2 | 22 | 58.2 |
CN1CC2=C(C1)C=C(N)S2 | CN1Cc2cc(N)sc2C1 | false | CC1CC2CC(C)CC2C1 | c1cc2c(s1)CNC2 | 154.238 | 43.9024 | 1.2757 | 3 | 1 | 20 | 29.26 |
CN1CC1C1CS(=O)(=O)C1 | CN1CC1C1CS(=O)(=O)C1 | true | CC1CC1C1CC(C)(C)C1 | O=S1(=O)CC(C2CN2)C1 | 161.226 | 38.5618 | -0.655 | 3 | 0 | 21 | 37.15 |
O=C1CCNNC(=S)NC1 | O=C1CCNNC(=S)NC1 | true | CC1CCCCC(C)CC1 | O=C1CCNNC(=S)NC1 | 159.214 | 41.3631 | -1.0721 | 3 | 3 | 19 | 53.16 |
COC1=C(Cl)C=C(N)N1N | COc1c(Cl)cc(N)n1N | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 161.592 | 40.5568 | 0.4461 | 4 | 2 | 18 | 66.2 |
CC(N)CNC1=CSC=C1 | CC(N)CNc1ccsc1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 156.254 | 46.4581 | 1.5072 | 3 | 2 | 22 | 38.05 |
CNC1(C)CONS1(=O)=O | CNC1(C)CONS1(=O)=O | true | CCC1(C)CCCC1(C)C | O=S1(=O)CCON1 | 166.202 | 35.4722 | -1.2134 | 4 | 2 | 20 | 67.43 |
CC1C(C=C)C1S(O)(=O)=O | C=CC1C(C)C1S(=O)(=O)O | false | CCC1C(C)C1C(C)(C)C | C1CC1 | 162.21 | 38.1876 | 0.6947 | 2 | 1 | 20 | 54.37 |
CC=CCOC1=NSC=C1 | CC=CCOc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 155.222 | 42.423 | 2.098 | 3 | 0 | 19 | 22.12 |
CC1=CSC(=N1)C(=C)C=C | C=CC(=C)c1nc(C)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 151.234 | 46.082 | 2.65072 | 2 | 0 | 19 | 12.89 |
CC(N)C1=C(Cl)C(C)=CO1 | Cc1coc(C(C)N)c1Cl | false | CC(C)C1CCC(C)C1C | c1ccoc1 | 159.616 | 41.0574 | 2.26112 | 2 | 1 | 20 | 39.16 |
CNC(=S)N1CC1C=NO | CNC(=S)N1CC1C=NO | true | CCCC1CC1C(C)CC | C1CN1 | 159.214 | 42.4302 | -0.3651 | 3 | 2 | 19 | 47.63 |
NS(=O)(=O)C1=CCCNC1 | NS(=O)(=O)C1=CCCNC1 | true | CC(C)(C)C1CCCCC1 | C1=CCNCC1 | 162.214 | 38.6769 | -0.8479 | 3 | 2 | 20 | 72.19 |
C=C(C1CO1)C1=CC=NS1 | C=C(c1ccns1)C1CO1 | false | CC(C1CCCC1)C1CC1 | C=C(c1ccns1)C1CO1 | 153.206 | 40.888 | 1.5551 | 3 | 0 | 17 | 25.42 |
CC1CS(=O)(=O)OCC=C1 | CC1C=CCOS(=O)(=O)C1 | false | CC1CCCCC(C)(C)C1 | O=S1(=O)CCC=CCO1 | 162.21 | 38.0428 | 0.5387 | 3 | 0 | 20 | 43.37 |
O=C1C2CC1S(=O)(=O)NC2 | O=C1C2CNS(=O)(=O)C1C2 | false | CC1C2CCC(C)(C)C1C2 | O=C1C2CNS(=O)(=O)C1C2 | 161.182 | 33.8245 | -1.123 | 3 | 1 | 17 | 63.24 |
CC1=C(N=NS1)C(O)C=C | C=CC(O)c1nnsc1C | false | CCC(C)C1CCCC1C | c1csnn1 | 156.21 | 39.8028 | 1.06592 | 4 | 1 | 18 | 46.01 |
CN=C1SNC=C1C1CN1 | CN=c1s[nH]cc1C1CN1 | false | CCC1CCCC1C1CC1 | N=c1s[nH]cc1C1CN1 | 155.226 | 40.9004 | 0.251 | 3 | 2 | 19 | 50.09 |
CC=CC1=CC(C=O)=NS1 | CC=Cc1cc(C=O)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 153.206 | 42.2095 | 1.9887 | 3 | 0 | 17 | 29.96 |
O=S1(=O)CC2CC1C=CC2 | O=S1(=O)CC2CC=CC1C2 | false | CC1(C)CC2CCCC1C2 | O=S1(=O)CC2CC=CC1C2 | 158.222 | 39.4388 | 0.7496 | 2 | 0 | 20 | 34.14 |
CC(C)C1=CC=C(Cl)C=N1 | CC(C)c1ccc(Cl)cn1 | false | CC1CCC(C(C)C)CC1 | c1ccncc1 | 155.628 | 43.336 | 2.8584 | 1 | 0 | 20 | 12.89 |
CCOC1=CN=C(S1)C#C | C#Cc1ncc(OCC)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 153.206 | 41.218 | 1.5231 | 3 | 0 | 17 | 22.12 |
O=S1(=O)NC(C#C)C2CN12 | C#CC1NS(=O)(=O)N2CC12 | false | CCC1CC(C)(C)C2CC12 | O=S1(=O)NCC2CN21 | 158.182 | 35.1705 | -1.4796 | 2 | 1 | 16 | 49.18 |
CCCCC1=C(O)SC=N1 | CCCCc1ncsc1O | false | CCCCC1CCCC1C | c1cscn1 | 157.238 | 42.3908 | 2.1913 | 3 | 1 | 21 | 33.12 |
CC1C2CC(C)(N2)S1(=O)=O | CC1C2CC(C)(N2)S1(=O)=O | true | CC1C2CC(C)(C2)C1(C)C | O=S1(=O)CC2CC1N2 | 161.226 | 38.3275 | -0.1186 | 3 | 1 | 21 | 46.17 |
NCC1CCC2=NSN=C12 | NCC1CCc2nsnc21 | false | CCC1CCC2CCCC12 | C1Cc2nsnc2C1 | 155.226 | 40.0254 | 0.5266 | 4 | 1 | 19 | 51.8 |
NC1C2CON(C12)C(N)=S | NC(=S)N1OCC2C(N)C21 | false | CC(C)C1CCC2C(C)C12 | C1ONC2CC12 | 159.214 | 39.8298 | -1.1971 | 3 | 2 | 19 | 64.51 |
CNC(=S)N1CC(C1)OC | CNC(=S)N1CC(OC)C1 | false | CCC1CC(C(C)CC)C1 | C1CNC1 | 160.242 | 44.0277 | -0.1787 | 2 | 1 | 22 | 24.5 |
OC1CC1OC1=CSN=C1 | OC1CC1Oc1cnsc1 | false | CC1CC1CC1CCCC1 | c1nscc1OC1CC1 | 157.194 | 37.1538 | 0.6551 | 4 | 1 | 17 | 42.35 |
CN(CC#C)S(=O)(=O)C#C | C#CCN(C)S(=O)(=O)C#C | false | CCCC(C)C(C)(C)CC | 157.194 | 39.2158 | -0.5281 | 2 | 0 | 17 | 37.38 | |
CC=CC1CNNS1(=O)=O | CC=CC1CNNS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCNN1 | 162.214 | 38.6602 | -0.6313 | 3 | 2 | 20 | 58.2 |
CCC1=NSC(C=NO)=N1 | CCc1nsc(C=NO)n1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 157.198 | 38.6675 | 0.9086 | 5 | 1 | 17 | 58.37 |
NC1=C(CNC=O)SC=N1 | Nc1ncsc1CNC=O | false | CCCCC1CCCC1C | c1cscn1 | 157.198 | 39.4301 | -0.0287 | 4 | 2 | 17 | 68.01 |
NS(=O)(=O)NN1CCCC1 | NS(=O)(=O)NN1CCCC1 | true | CC(C)(C)CC1CCCC1 | C1CCNC1 | 165.218 | 37.0499 | -1.2097 | 3 | 2 | 21 | 75.43 |
CC1=NSC2=NCCON12 | CC1=NSC2=NCCON12 | true | CC1CCC2CCCCC12 | C1=NSC2=NCCON12 | 157.198 | 40.793 | 0.6698 | 5 | 0 | 17 | 37.19 |
CC1NC2CCC1S2(=O)=O | CC1NC2CCC1S2(=O)=O | true | CC1CC2CCC1C2(C)C | O=S1(=O)C2CCC1NC2 | 161.226 | 38.3275 | -0.1186 | 3 | 1 | 21 | 46.17 |
CC(=O)N=C(C)NC(N)=S | CC(=O)N=C(C)NC(N)=S | true | CC(C)CC(C)CC(C)C | 159.214 | 43.7111 | -0.2155 | 2 | 2 | 19 | 67.48 | |
CCC1=NSC(CN)=C1C | CCc1nsc(CN)c1C | false | CCC1CCC(CC)C1C | c1cnsc1 | 156.254 | 44.1204 | 1.47262 | 3 | 1 | 22 | 38.91 |
CC(=C)C1=C2OCC2=NS1 | C=C(C)c1snc2c1OC2 | false | CC(C)C1CCC2CCC21 | c1snc2c1OC2 | 153.206 | 41.154 | 2.0686 | 3 | 0 | 17 | 22.12 |
CC1=C(CC=C)NSC1=N | C=CCc1[nH]sc(=N)c1C | false | CCCC1CCC(C)C1C | N=c1cc[nH]s1 | 154.238 | 43.1624 | 1.59259 | 2 | 2 | 20 | 39.64 |
CS(=O)(=O)C1NC1C=NO | CS(=O)(=O)C1NC1C=NO | true | CCCC1CC1C(C)(C)C | C1CN1 | 164.186 | 35.834 | -1.2111 | 5 | 2 | 18 | 88.67 |
COC1CC1C1=CSC=C1 | COC1CC1c1ccsc1 | false | CCC1CC1C1CCCC1 | c1cc(C2CC2)cs1 | 154.234 | 42.474 | 2.2504 | 2 | 0 | 20 | 9.23 |
C=CCC(=C)C1=CSN=N1 | C=CCC(=C)c1csnn1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 152.222 | 43.757 | 2.1274 | 3 | 0 | 18 | 25.78 |
NC1C=C(CO)NS1(=O)=O | NC1C=C(CO)NS1(=O)=O | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CC=CN1 | 164.186 | 35.1997 | -1.9196 | 4 | 3 | 18 | 92.42 |
CC1=CN2C(N)=CSC2=N1 | Cc1cn2c(N)csc2n1 | false | CC1CC2CCC(C)C2C1 | c1cn2ccsc2n1 | 153.21 | 42.2184 | 1.28642 | 4 | 1 | 17 | 43.32 |
NC1=C(N)C(Cl)=C(S1)C=C | C=Cc1sc(N)c(N)c1Cl | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 174.656 | 48.2448 | 2.2089 | 3 | 2 | 17 | 52.04 |
CON1SC(=O)C(=C1)C#C | C#Cc1cn(OC)sc1=O | false | CCC1CC(C)C(CC)C1 | O=c1cc[nH]s1 | 155.178 | 39.018 | -0.0505 | 4 | 0 | 15 | 31.23 |
C1OC2C1OC1=C2SN=C1 | c1nsc2c1OC1COC21 | false | C1CC2CC3CCC3C2C1 | c1nsc2c1OC1COC21 | 155.178 | 35.223 | 0.9754 | 4 | 0 | 15 | 31.35 |
CC1=C(Cl)C(O)=C(CO)N1 | Cc1[nH]c(CO)c(O)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 161.588 | 38.1273 | 1.17442 | 2 | 3 | 18 | 56.25 |
CC1=CS(=O)(=O)C(C1)C#N | CC1=CS(=O)(=O)C(C#N)C1 | false | CCC1CC(C)CC1(C)C | O=S1(=O)C=CCC1 | 157.194 | 36.6948 | 0.60088 | 3 | 0 | 17 | 57.93 |
CC(=CCC=C)S(C)(=O)=O | C=CCC=C(C)S(C)(=O)=O | false | CCCCC(C)C(C)(C)C | 160.238 | 43.4148 | 1.5109 | 2 | 0 | 22 | 34.14 | |
O=C1CN=C2SC=NN2C1 | O=C1CN=C2SC=NN2C1 | true | CC1CCC2CCCC2C1 | O=C1CN=C2SC=NN2C1 | 155.182 | 40.098 | -0.0828 | 5 | 0 | 15 | 45.03 |
ON=C1CCCS(=O)(=O)C1 | O=S1(=O)CCCC(=NO)C1 | false | CCC1CCCC(C)(C)C1 | N=C1CCCS(=O)(=O)C1 | 163.198 | 37.1093 | 0.0252 | 4 | 1 | 19 | 66.73 |
NC1C2(CN2)COS1(=O)=O | NC1C2(CN2)COS1(=O)=O | true | CC1C(C)(C)CCC12CC2 | O=S1(=O)CC2(CN2)CO1 | 164.186 | 33.5809 | -2.0268 | 5 | 2 | 18 | 91.33 |
O=S1(=O)CCC(OC1)C#N | N#CC1CCS(=O)(=O)CO1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)CCCOC1 | 161.182 | 33.7568 | -0.32882 | 4 | 0 | 17 | 67.16 |
O=S1(=O)OC2C3NCC1C23 | O=S1(=O)OC2C3NCC1C32 | false | CC1(C)CC2C3CCC1C32 | O=S1(=O)OC2C3NCC1C32 | 161.182 | 32.8615 | -1.3148 | 4 | 1 | 17 | 55.4 |
CNS(=O)(=O)N1CC1C#N | CNS(=O)(=O)N1CC1C#N | true | CCC1CC1C(C)(C)CC | C1CN1 | 161.186 | 34.0865 | -1.34162 | 3 | 1 | 17 | 72.97 |
CC(C)C1=CC(N)=C(O)S1 | CC(C)c1cc(N)c(O)s1 | false | CC(C)C1CC(C)C(C)C1 | c1ccsc1 | 157.238 | 44.4852 | 2.1593 | 3 | 2 | 21 | 46.25 |
NC(=S)NC1CC1C1CN1 | NC(=S)NC1CC1C1CN1 | true | CC(C)CC1CC1C1CC1 | C1CC1C1CN1 | 157.242 | 43.6068 | -0.8201 | 2 | 3 | 21 | 59.99 |
OC1CC1N1C=CSC1=O | O=c1sccn1C1CC1O | false | CC1CCCC1C1CC1C | O=c1sccn1C1CC1 | 157.194 | 38.2398 | 0.2155 | 4 | 1 | 17 | 42.23 |
COC1=NS(=O)(=O)C(C)=C1 | COC1=NS(=O)(=O)C(C)=C1 | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)C=CC=N1 | 161.182 | 37.1208 | 0.2785 | 3 | 0 | 17 | 55.73 |
CCS(=O)(=O)NC=NN=C | C=NN=CNS(=O)(=O)CC | false | CCCCCC(C)(C)CC | 163.202 | 40.6375 | -0.4304 | 4 | 1 | 19 | 70.89 | |
CC1=CC(C#N)=C(S1)C#N | Cc1cc(C#N)c(C#N)s1 | false | CCC1CC(C)CC1CC | c1ccsc1 | 148.19 | 38.486 | 1.79988 | 3 | 0 | 14 | 47.58 |
CC(O)C=CN(C)C(N)=S | CC(O)C=CN(C)C(N)=S | true | CC(C)CCC(C)C(C)C | 160.242 | 45.3692 | 0.0563 | 2 | 2 | 22 | 49.49 | |
O=C1NCC1C1=NC=NS1 | O=C1NCC1c1ncns1 | false | CC1CCC1C1CCCC1 | O=C1NCC1c1ncns1 | 155.182 | 35.6597 | -0.2485 | 4 | 1 | 15 | 54.88 |
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