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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(C)C1C=NNS1(=O)=O | CC(C)C1C=NNS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)CC=NN1 | 162.214 | 39.1735 | -0.0702 | 3 | 1 | 20 | 58.53 |
ClC1=CN=CNC(=O)C1=N | N=c1c(Cl)cnc[nH]c1=O | false | CC1CCCCC(C)C1C | N=c1ccnc[nH]c1=O | 157.56 | 35.7224 | -0.09723 | 3 | 2 | 14 | 69.6 |
NC1CC1C1=C(N)N=CS1 | Nc1ncsc1C1CC1N | false | CC1CCCC1C1CC1C | c1ncc(C2CC2)s1 | 155.226 | 41.8598 | 0.5399 | 4 | 2 | 19 | 64.93 |
ClC1=CC=CN(C=O)C1=N | N=c1c(Cl)cccn1C=O | false | CCC1CCCC(C)C1C | N=c1cccc[nH]1 | 156.572 | 37.4452 | 0.65927 | 3 | 1 | 15 | 45.85 |
NC1=NSC(C2CC2)=C1Cl | Nc1nsc(C2CC2)c1Cl | false | CC1CCC(C2CC2)C1C | c1cc(C2CC2)sn1 | 174.656 | 43.5114 | 2.2561 | 3 | 1 | 17 | 38.91 |
CC(C)C(=C)S(=O)(=O)CO | C=C(C(C)C)S(=O)(=O)CO | false | CCC(C)(C)C(C)C(C)C | 164.226 | 39.9836 | 0.5207 | 3 | 1 | 22 | 54.37 | |
COC1CNNS(=O)(=O)C1 | COC1CNNS(=O)(=O)C1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CCCNN1 | 166.202 | 35.7222 | -1.561 | 4 | 2 | 20 | 67.43 |
CC1CNNS(=O)(=O)C1O | CC1CNNS(=O)(=O)C1O | true | CC1CCCC(C)(C)C1C | O=S1(=O)CCCNN1 | 166.202 | 35.229 | -1.6215 | 4 | 3 | 20 | 78.43 |
ClC1=CSC=C1C=CC#C | C#CC=Cc1cscc1Cl | false | CCCCC1CCCC1C | c1ccsc1 | 168.648 | 47.196 | 3.0479 | 1 | 0 | 15 | 0 |
C=NNC=CS(=O)(=O)C#N | C=NNC=CS(=O)(=O)C#N | true | CCCCCC(C)(C)CC | 159.17 | 36.3575 | -0.44132 | 5 | 1 | 15 | 82.32 | |
NC(=S)N1CC(CN1)C=O | NC(=S)N1CC(C=O)CN1 | false | CCC1CCC(C(C)C)C1 | C1CNNC1 | 159.214 | 41.0481 | -1.1347 | 3 | 2 | 19 | 58.36 |
CCN1CS(=O)(=O)C1C#N | CCN1CS(=O)(=O)C1C#N | true | CCC1CC(C)(C)C1CC | O=S1(=O)CNC1 | 160.198 | 35.5678 | -0.45612 | 4 | 0 | 18 | 61.17 |
O=CNNCC1=CC=CS1 | O=CNNCc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 156.21 | 40.3584 | 0.4987 | 3 | 2 | 18 | 41.13 |
CNC(C)C1=CSC(C)=N1 | CNC(C)c1csc(C)n1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 156.254 | 44.3257 | 1.73192 | 3 | 1 | 22 | 24.92 |
CC1=CSC=C1OC=NO | Cc1cscc1OC=NO | false | CCCCC1CCCC1C | c1ccsc1 | 157.194 | 39.9625 | 1.85282 | 4 | 1 | 17 | 41.82 |
ClC1=CN2CCC2=NC1=N | N=c1nc2n(cc1Cl)CC2 | false | CC1CC2CCC2CC1C | N=c1ccn2c(n1)CC2 | 155.588 | 36.7957 | 0.57207 | 3 | 1 | 16 | 41.67 |
NC(CC1=CN=CS1)C=C | C=CC(N)Cc1cncs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 154.238 | 43.9904 | 1.1989 | 3 | 1 | 20 | 38.91 |
CN(C)S(=O)(=O)CC1CC1 | CN(C)S(=O)(=O)CC1CC1 | true | CC(C)C(C)(C)CC1CC1 | C1CC1 | 163.242 | 40.1978 | 0.2878 | 2 | 0 | 23 | 37.38 |
CC#CC1=C(O)C(=O)NS1 | CC#Cc1s[nH]c(=O)c1O | false | CCCC1CCC(C)C1C | O=c1ccs[nH]1 | 155.178 | 39.1565 | 0.5134 | 3 | 2 | 15 | 53.09 |
NCC1=NC(OC=C)=NS1 | C=COc1nsc(CN)n1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 157.198 | 38.6254 | 0.5191 | 5 | 1 | 17 | 61.03 |
COC1=CNC2=C1SC=N2 | COc1c[nH]c2ncsc12 | false | CCC1CCC2CCCC12 | c1cc2scnc2[nH]1 | 154.194 | 40.5227 | 1.633 | 3 | 1 | 16 | 37.91 |
O=C1C=NC2=CSNC2=N1 | O=c1cnc2cs[nH]c-2n1 | false | CC1CCC2CCCC2C1 | O=c1cnc2cs[nH]c-2n1 | 153.166 | 37.1517 | 0.3312 | 4 | 1 | 13 | 58.64 |
NC(=N)C(O)C1=CN=CS1 | N=C(N)C(O)c1cncs1 | false | CC(C)C(C)C1CCCC1 | c1cscn1 | 157.198 | 38.9879 | 0.11247 | 4 | 3 | 17 | 82.99 |
NC(=N)C1CS(=O)(=O)C=C1 | N=C(N)C1C=CS(=O)(=O)C1 | false | CC(C)C1CCC(C)(C)C1 | O=S1(=O)C=CCC1 | 160.198 | 38.3309 | -0.51933 | 3 | 2 | 18 | 84.01 |
CCCOC1CCS1(=O)=O | CCCOC1CCS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CCC1 | 164.226 | 38.4348 | 0.5576 | 3 | 0 | 22 | 43.37 |
C=C(C=O)C1CS(=O)(=O)O1 | C=C(C=O)C1CS(=O)(=O)O1 | true | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCO1 | 162.166 | 33.8638 | -0.5299 | 4 | 0 | 16 | 60.44 |
CC(=CS(C)(=O)=O)C(O)=O | CC(=CS(C)(=O)=O)C(=O)O | false | CC(C)C(C)CC(C)(C)C | 164.182 | 36.2366 | 0.0194 | 3 | 1 | 18 | 71.44 | |
CC=C(C)C=CNC(N)=S | CC=C(C)C=CNC(N)=S | true | CCC(C)CCCC(C)C | 156.254 | 48.4921 | 1.2995 | 1 | 2 | 22 | 38.05 | |
CNC(=O)NC1=CSN=C1 | CNC(=O)Nc1cnsc1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 157.198 | 40.1924 | 0.8944 | 3 | 2 | 17 | 54.02 |
CN(CCC(N)=O)C(N)=S | CN(CCC(N)=O)C(N)=S | true | CC(C)CCC(C)C(C)C | 161.23 | 43.2268 | -0.9628 | 2 | 2 | 21 | 72.35 | |
C1OC(C=C1)C1=CN=CS1 | C1=CC(c2cncs2)OC1 | false | C1CCC(C2CCCC2)C1 | C1=CC(c2cncs2)OC1 | 153.206 | 39.947 | 1.7706 | 3 | 0 | 17 | 22.12 |
C1C2CC3=C(CN12)N=NS3 | C1c2snnc2CN2CC12 | false | C1CC2CC3CC3CC2C1 | C1c2snnc2CN2CC12 | 153.21 | 37.811 | 0.2784 | 4 | 0 | 17 | 28.79 |
OC1=CSC2=C1CNCC2 | Oc1csc2c1CNCC2 | false | CC1CCC2CCCCC12 | c1cc2c(s1)CCNC2 | 155.222 | 41.3945 | 1.0994 | 3 | 2 | 19 | 32.26 |
C=NNC(=O)C1=CSC=N1 | C=NNC(=O)c1cscn1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 155.182 | 39.1292 | 0.4885 | 4 | 1 | 15 | 54.35 |
NN=CC1OC2=CSN=C12 | NN=CC1Oc2csnc21 | false | CCCC1CC2CCCC12 | c1snc2c1OC2 | 155.182 | 38.1624 | 0.5211 | 5 | 1 | 15 | 60.5 |
NC1=CC=C(COC=C)S1 | C=COCc1ccc(N)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 155.222 | 43.7174 | 1.9904 | 3 | 1 | 19 | 35.25 |
CN(C)C(=S)NCC(N)=O | CN(C)C(=S)NCC(N)=O | true | CC(C)CCC(C)C(C)C | 161.23 | 43.4821 | -1.0922 | 2 | 2 | 21 | 58.36 | |
NCC1=CCC2=C1SN=N2 | NCC1=CCc2nnsc21 | false | CCC1CCC2CCCC12 | C1=Cc2snnc2C1 | 153.21 | 40.6444 | 0.4363 | 4 | 1 | 17 | 51.8 |
NC1=NC=C2N1CS2(=O)=O | Nc1ncc2n1CS2(=O)=O | false | CC1CCC2C1CC2(C)C | O=S1(=O)Cn2cncc21 | 159.17 | 33.8252 | -0.7899 | 5 | 1 | 15 | 77.98 |
CCC=CN1SC=CC1=N | CCC=Cn1sccc1=N | false | CCCCC1CCCC1C | N=c1ccs[nH]1 | 154.238 | 43.7847 | 1.90977 | 3 | 1 | 20 | 28.78 |
CC1CC2=C(O1)C(Cl)=CO2 | CC1Cc2occ(Cl)c2O1 | false | CC1CC2CCC(C)C2C1 | c1cc2c(o1)CCO2 | 158.584 | 37.512 | 2.2564 | 2 | 0 | 17 | 22.37 |
NC1=C(N)C(Cl)=C(CO)N1 | Nc1[nH]c(CO)c(Cl)c1N | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 161.592 | 40.5503 | 0.3248 | 3 | 4 | 18 | 88.06 |
NCCC1CCNS1(=O)=O | NCCC1CCNS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCCN1 | 164.23 | 38.9989 | -0.9731 | 3 | 2 | 22 | 72.19 |
NC1=C2NC=C(O)C2=CS1 | Nc1scc2c(O)c[nH]c12 | false | CC1CCC2C(C)CCC12 | c1cc2cscc2[nH]1 | 154.194 | 42.2529 | 1.5172 | 3 | 3 | 16 | 62.04 |
O=CC1CCOS(=O)(=O)C1 | O=CC1CCOS(=O)(=O)C1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CCCCO1 | 164.182 | 33.9098 | -0.4484 | 4 | 0 | 18 | 60.44 |
O=CC#CS(=O)(=O)C1CN1 | O=CC#CS(=O)(=O)C1CN1 | true | CCCCC(C)(C)C1CC1 | C1CN1 | 159.166 | 34.5505 | -1.5097 | 4 | 1 | 15 | 73.15 |
NN=CC(O)C1=NC=CS1 | NN=CC(O)c1nccs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 157.198 | 39.7532 | 0.121 | 5 | 2 | 17 | 71.5 |
CC1=COS(=O)(=O)COC1 | CC1=COS(=O)(=O)COC1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)COCC=CO1 | 164.182 | 34.5808 | 0.2243 | 4 | 0 | 18 | 52.6 |
O=S1(=O)N=CN2OCC=C12 | O=S1(=O)N=CN2OCC=C21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)N=CN2OCC=C21 | 160.154 | 33.2858 | -0.5533 | 4 | 0 | 14 | 58.97 |
CC(=C)N(C=O)C(=S)NN | C=C(C)N(C=O)C(=S)NN | false | CCC(C)C(CC)C(C)C | 159.214 | 42.6381 | -0.2734 | 3 | 2 | 19 | 58.36 | |
CC1C2CN(C)C(=S)NN12 | CC1C2CN(C)C(=S)NN12 | true | CC1CC2C(C)C2CC1C | S=C1NCC2CN2N1 | 157.242 | 43.4527 | -0.206 | 2 | 1 | 21 | 18.28 |
CNC1=NC=C(Cl)C=C1O | CNc1ncc(Cl)cc1O | false | CCC1CCC(C)CC1C | c1ccncc1 | 158.588 | 40.4585 | 1.4823 | 3 | 2 | 17 | 45.15 |
CC=NOC1CS(=O)(=O)C1 | CC=NOC1CS(=O)(=O)C1 | true | CCCCC1CC(C)(C)C1 | O=S1(=O)CCC1 | 163.198 | 37.6928 | -0.1943 | 4 | 0 | 19 | 55.73 |
CC1=NNC(=S)NCCO1 | CC1=NNC(=S)NCCO1 | true | CC1CCCCC(C)CC1 | S=C1NCCOC=NN1 | 159.214 | 42.7974 | -0.1859 | 3 | 2 | 19 | 45.65 |
NC1CC=C(C1)S(O)(=O)=O | NC1CC=C(S(=O)(=O)O)C1 | false | CC1CCC(C(C)(C)C)C1 | C1=CCCC1 | 163.198 | 36.841 | -0.1208 | 3 | 2 | 19 | 80.39 |
CC1=CC(=NS1)C(=C)CN | C=C(CN)c1cc(C)sn1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 154.238 | 44.9394 | 1.42342 | 3 | 1 | 20 | 38.91 |
COS(=O)(=O)C=CC(N)=N | COS(=O)(=O)C=CC(=N)N | false | CCC(C)(C)CCC(C)C | 164.186 | 36.9829 | -0.58773 | 4 | 2 | 18 | 93.24 | |
NC1(CNC1)C1=CC=NS1 | NC1(c2ccns2)CNC1 | false | CC1(C2CCCC2)CCC1 | c1cc(C2CNC2)sn1 | 155.226 | 40.8491 | -0.0997 | 4 | 2 | 19 | 50.94 |
CC(O)C(NC(N)=S)C=C | C=CC(NC(N)=S)C(C)O | false | CCC(CC(C)C)C(C)C | 160.242 | 45.5869 | -0.245 | 2 | 3 | 22 | 58.28 | |
CC1=CC=C(CNC=N)S1 | Cc1ccc(CNC=N)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 154.238 | 44.6794 | 1.75319 | 2 | 2 | 20 | 35.88 |
CC(O)C(C)C1=NSN=C1 | CC(O)C(C)c1cnsn1 | false | CC(C)C(C)C1CCCC1 | c1cnsn1 | 158.226 | 40.0048 | 1.0224 | 4 | 1 | 20 | 46.01 |
CCC1=C(CCN)SC=C1 | CCc1ccsc1CCN | false | CCCC1CCCC1CC | c1ccsc1 | 155.266 | 46.4554 | 1.8117 | 2 | 1 | 23 | 26.02 |
CC1C=CC2CC1S2(=O)=O | CC1C=CC2CC1S2(=O)=O | true | CC1CCC2CC1C2(C)C | O=S1(=O)C2C=CCC1C2 | 158.222 | 39.4168 | 0.748 | 2 | 0 | 20 | 34.14 |
CN(C)N1C(=O)SN=C1C | Cc1nsc(=O)n1N(C)C | false | CC(C)C1C(C)CCC1C | O=c1[nH]cns1 | 159.214 | 41.176 | -0.18918 | 5 | 0 | 19 | 38.13 |
O=S1(=O)NCC2NCC2N1 | O=S1(=O)NCC2NCC2N1 | true | CC1(C)CCC2CCC2C1 | O=S1(=O)NCC2NCC2N1 | 163.202 | 35.6369 | -2.2356 | 3 | 3 | 19 | 70.23 |
CC1=CN(N)C2=C1SC=N2 | Cc1cn(N)c2ncsc12 | false | CC1CC(C)C2CCCC12 | c1cc2scnc2[nH]1 | 153.21 | 42.4974 | 1.12002 | 4 | 1 | 17 | 43.84 |
NC(=S)NCC1NC1C#N | N#CC1NC1CNC(N)=S | false | CCC1CC1CCC(C)C | C1CN1 | 156.214 | 41.1128 | -1.31642 | 3 | 3 | 18 | 83.78 |
CC(NC1=CN=CS1)C=O | CC(C=O)Nc1cncs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 156.21 | 41.2627 | 1.1424 | 4 | 1 | 18 | 41.99 |
CNCC1=C(NC)C=NS1 | CNCc1sncc1NC | false | CCCC1CCCC1CC | c1cnsc1 | 157.242 | 44.4244 | 0.9042 | 4 | 2 | 21 | 36.95 |
NN1C=C2SC(O)=CC2=C1 | Nn1cc2cc(O)sc2c1 | false | CC1CC2CC(C)CC2C1 | c1cc2c[nH]cc2s1 | 154.194 | 41.6302 | 1.1222 | 4 | 2 | 16 | 51.18 |
CC1=C(C)C=C(S1)C=NN | Cc1cc(C=NN)sc1C | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 154.238 | 45.5744 | 1.65754 | 3 | 1 | 20 | 38.38 |
CC1=C(CC#N)OC=C1Cl | Cc1c(Cl)coc1CC#N | false | CCCC1CCC(C)C1C | c1ccoc1 | 155.584 | 37.772 | 2.3075 | 2 | 0 | 16 | 36.93 |
C1C2CN1CC1=CSN=C21 | c1snc2c1CN1CC2C1 | false | C1CC2CC3CC(C3)C2C1 | c1snc2c1CN1CC2C1 | 152.222 | 40.132 | 1.0559 | 3 | 0 | 18 | 16.13 |
CCC1(C)NC=CS1(=O)=O | CCC1(C)NC=CS1(=O)=O | true | CCC1(C)CCCC1(C)C | O=S1(=O)C=CNC1 | 161.226 | 39.8915 | 0.6018 | 3 | 1 | 21 | 46.17 |
C=CC=COC1=NSN=C1 | C=CC=COc1cnsn1 | false | CCCCCC1CCCC1 | c1cnsn1 | 154.194 | 39.874 | 1.6166 | 4 | 0 | 16 | 35.01 |
CC1=C(SC=C1)C(O)C=C | C=CC(O)c1sccc1C | false | CCC(C)C1CCCC1C | c1ccsc1 | 154.234 | 44.2128 | 2.27592 | 2 | 1 | 20 | 20.23 |
CCC1=C(C)N(C)SC1=O | CCc1c(C)n(C)sc1=O | false | CCC1C(C)CC(C)C1C | O=c1cc[nH]s1 | 157.238 | 43.675 | 1.31762 | 3 | 0 | 21 | 22 |
O=C1NCS(=O)(=O)C2NC12 | O=C1NCS(=O)(=O)C2NC12 | true | CC1CCC(C)(C)C2CC12 | O=C1NCS(=O)(=O)C2NC12 | 162.17 | 32.6412 | -2.2136 | 4 | 2 | 16 | 85.18 |
C=C1CC2NC2S(=O)(=O)N1 | C=C1CC2NC2S(=O)(=O)N1 | true | CC1CC2CC2C(C)(C)C1 | C=C1CC2NC2S(=O)(=O)N1 | 160.198 | 36.5242 | -0.8789 | 3 | 2 | 18 | 68.11 |
C=CC(=O)OC1=CN=CS1 | C=CC(=O)Oc1cncs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 155.178 | 37.946 | 1.2345 | 4 | 0 | 15 | 39.19 |
CC1CNCS(=O)(=O)C1=C | C=C1C(C)CNCS1(=O)=O | false | CC1CCCC(C)(C)C1C | C=C1CCNCS1(=O)=O | 161.226 | 40.0935 | 0.1117 | 3 | 1 | 21 | 46.17 |
O=C1C2NC(=S)NC1C=C2 | O=C1C2C=CC1NC(=S)N2 | false | CC1CC2CCC(C1)C2C | O=C1C2C=CC1NC(=S)N2 | 154.194 | 40.5924 | -0.6598 | 2 | 2 | 16 | 41.13 |
COC1C2CS(=O)(=O)C1N2 | COC1C2CS(=O)(=O)C1N2 | true | CCC1C2CC1C(C)(C)C2 | O=S1(=O)CC2CC1N2 | 163.198 | 35.2955 | -1.2723 | 4 | 1 | 19 | 55.4 |
CNCS(=O)(=O)C(C)=NO | CNCS(=O)(=O)C(C)=NO | true | CCCC(C)(C)C(C)CC | 166.202 | 37.742 | -0.6143 | 5 | 2 | 20 | 78.76 | |
CNC12CC1NC(=S)NC2 | CNC12CNC(=S)NC1C2 | false | CCC12CCC(C)CC1C2 | S=C1NCC2CC2N1 | 157.242 | 43.9321 | -0.8054 | 2 | 3 | 21 | 36.09 |
CC1C=CN(O)C(=S)N1N | CC1C=CN(O)C(=S)N1N | true | CC1CCC(C)C(C)C1C | S=C1NC=CCN1 | 159.214 | 40.8519 | 0.054 | 3 | 2 | 19 | 52.73 |
N=C1SN(CCC#N)C=N1 | N#CCCn1cnc(=N)s1 | false | CCCCC1CCC(C)C1 | N=c1nc[nH]s1 | 154.198 | 36.1887 | 0.33775 | 5 | 1 | 16 | 65.46 |
ONC(=S)NC=CCC#C | C#CCC=CNC(=S)NO | false | CCCCCCC(C)CC | 156.21 | 43.2459 | 0.3767 | 2 | 3 | 18 | 44.29 | |
NC(=S)NC1=CC(=O)C=C1 | NC(=S)NC1=CC(=O)C=C1 | true | CC(C)CC1CCC(C)C1 | O=C1C=CC=C1 | 154.194 | 42.1511 | -0.1576 | 2 | 2 | 16 | 55.12 |
CC(C=C)C1=CSC(=O)O1 | C=CC(C)c1csc(=O)o1 | false | CCC(C)C1CCC(C)C1 | O=c1occs1 | 156.206 | 41.467 | 1.9908 | 3 | 0 | 18 | 30.21 |
CC1=CS(=O)(=O)CNN=C1 | CC1=CS(=O)(=O)CNN=C1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)C=CC=NNC1 | 160.198 | 39.1715 | -0.1485 | 4 | 1 | 18 | 58.53 |
CC(CCN)CNC(N)=S | CC(CCN)CNC(N)=S | true | CCCC(C)CCC(C)C | 161.274 | 47.6235 | -0.1955 | 2 | 3 | 25 | 64.07 | |
CC1=CC(NCCO)=NS1 | Cc1cc(NCCO)ns1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 158.226 | 42.4265 | 0.85572 | 4 | 2 | 20 | 45.15 |
CCC1=C(C=CS1)C1CC1 | CCc1sccc1C1CC1 | false | CCC1CCCC1C1CC1 | c1cc(C2CC2)cs1 | 152.262 | 45.672 | 3.1879 | 1 | 0 | 22 | 0 |
CS(=O)(=O)C1CC(=O)C=C1 | CS(=O)(=O)C1C=CC(=O)C1 | false | CC1CCC(C(C)(C)C)C1 | O=C1C=CCC1 | 160.194 | 37.3958 | -0.0714 | 3 | 0 | 18 | 51.21 |
NN=C1OCC2=C1N=CS2 | NN=C1OCc2scnc21 | false | CCC1CCC2CCCC12 | N=C1OCc2scnc21 | 155.182 | 37.6274 | 0.2936 | 5 | 1 | 15 | 60.5 |
COCS(=O)(=O)N(C)C=N | COCS(=O)(=O)N(C)C=N | true | CCCC(C)(C)C(C)CC | 166.202 | 37.3425 | -0.54103 | 4 | 1 | 20 | 70.46 | |
CC1NCC2=C(N)SC=C12 | CC1NCc2c1csc2N | false | CC1CCC2C(C)CCC12 | c1scc2c1CNC2 | 154.238 | 43.9861 | 1.4945 | 3 | 2 | 20 | 38.05 |
CCN1N(C)C=C(Cl)C1=O | CCn1c(=O)c(Cl)cn1C | false | CCC1C(C)CC(C)C1C | O=c1cc[nH][nH]1 | 160.604 | 40.357 | 0.8601 | 3 | 0 | 19 | 26.93 |
CC=C1NC(=S)NCC1N | CC=C1NC(=S)NCC1N | true | CCC1CC(C)CCC1C | C=C1CCNC(=S)N1 | 157.242 | 45.4688 | -0.3048 | 2 | 3 | 21 | 50.08 |
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