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(N)CC1=C(O)C=CS1 | CC(N)Cc1sccc1O | false | CC(C)CC1CCCC1C | c1ccsc1 | 157.238 | 43.3372 | 1.3434 | 3 | 2 | 21 | 46.25 |
CCC1(N)CC1S(N)(=O)=O | CCC1(N)CC1S(N)(=O)=O | true | CCC1(C)CC1C(C)(C)C | C1CC1 | 164.23 | 38.7216 | -0.8453 | 3 | 2 | 22 | 86.18 |
CN1SC(CO)=CC1=NN | Cn1sc(CO)cc1=NN | false | CCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 159.214 | 38.9632 | -0.6467 | 5 | 2 | 19 | 63.54 |
CC(C=NN)C1=CSN=C1 | CC(C=NN)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 155.226 | 43.2084 | 1.1911 | 4 | 1 | 19 | 51.27 |
NCC1C=CN(O)S1(=O)=O | NCC1C=CN(O)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CC=CN1 | 164.186 | 34.5277 | -1.138 | 4 | 2 | 18 | 83.63 |
NCC#CC=CNC(N)=S | NCC#CC=CNC(N)=S | true | CCCCCCCC(C)C | 155.226 | 45.8915 | -0.7046 | 2 | 3 | 19 | 64.07 | |
CC(C1CN1)S(=O)(=O)NN | CC(C1CN1)S(=O)(=O)NN | true | CCC(C)(C)C(C)C1CC1 | C1CN1 | 165.218 | 37.4956 | -1.8602 | 4 | 3 | 21 | 94.13 |
CCC(C)C1=NOC=C1Cl | CCC(C)c1nocc1Cl | false | CCC(C)C1CCCC1C | c1cnoc1 | 159.616 | 40.219 | 2.8415 | 2 | 0 | 20 | 26.03 |
CCCNC1=NC(=O)SN1 | CCCNc1nc(=O)s[nH]1 | false | CCCCC1CCC(C)C1 | O=c1nc[nH]s1 | 159.214 | 41.5154 | 0.6533 | 4 | 2 | 19 | 57.78 |
CCC1NC(=S)NCC1C | CCC1NC(=S)NCC1C | true | CCC1CC(C)CCC1C | S=C1NCCCN1 | 158.27 | 46.9794 | 0.8788 | 1 | 2 | 24 | 24.06 |
CC1=C(O)SC(CCN)=C1 | Cc1cc(CCN)sc1O | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 157.238 | 43.4792 | 1.26332 | 3 | 2 | 21 | 46.25 |
CCS(=O)(=O)NCC(C)N | CCS(=O)(=O)NCC(C)N | true | CCC(C)(C)CCC(C)C | 166.246 | 41.1129 | -0.7271 | 3 | 2 | 24 | 72.19 | |
CC1C2NC3=C(N=NS3)C12 | CC1C2Nc3snnc3C12 | false | CC1C2CC3CCCC3C12 | C1C2Nc3snnc3C12 | 153.21 | 39.2247 | 1.0655 | 4 | 1 | 17 | 37.81 |
C=CC(=O)CC1=NN=NS1 | C=CC(=O)Cc1nnns1 | false | CCC(C)CC1CCCC1 | c1nnns1 | 155.182 | 36.612 | 0.2307 | 5 | 0 | 15 | 55.74 |
CON=CC1=C(N)C=NS1 | CON=Cc1sncc1N | false | CCCCC1CCCC1C | c1cnsc1 | 157.198 | 41.1294 | 0.7056 | 5 | 1 | 17 | 60.5 |
C=CC1=NSC2=C1C=CN2 | C=Cc1nsc2[nH]ccc12 | false | CCC1CCC2CCCC12 | c1cc2cnsc2[nH]1 | 150.206 | 44.0617 | 2.2674 | 2 | 1 | 16 | 28.68 |
CS(=O)(=O)C1CNC(=N)N1 | CS(=O)(=O)C1CNC(=N)N1 | true | CC1CCC(C(C)(C)C)C1 | N=C1NCCN1 | 163.202 | 37.4969 | -1.51533 | 3 | 3 | 19 | 82.05 |
CCCC=NOS(C)(=O)=O | CCCC=NOS(C)(=O)=O | true | CCCCCCC(C)(C)C | 165.214 | 39.3288 | 0.7485 | 4 | 0 | 21 | 55.73 | |
C=C1NC(=S)NC(=O)N=C1 | C=C1C=NC(=O)NC(=S)N1 | false | CC1CCC(C)CC(C)C1 | C=C1C=NC(=O)NC(=S)N1 | 155.182 | 41.8974 | 0.1686 | 2 | 2 | 15 | 53.49 |
CNC(=CS(C)(=O)=O)C#N | CNC(C#N)=CS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 160.198 | 37.5995 | -0.38462 | 4 | 1 | 18 | 69.96 | |
CNC(C)C1=C(N)SC=N1 | CNC(C)c1ncsc1N | false | CCC(C)C1CCCC1C | c1cscn1 | 157.242 | 44.0011 | 1.0057 | 4 | 2 | 21 | 50.94 |
OC(=O)CCC1=CSN=C1 | O=C(O)CCc1cnsc1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 157.194 | 38.0708 | 1.1603 | 3 | 1 | 17 | 50.19 |
CC1=CC(Cl)=CC(CN)=C1 | Cc1cc(Cl)cc(CN)c1 | false | CCC1CC(C)CC(C)C1 | c1ccccc1 | 155.628 | 44.0804 | 2.10712 | 1 | 1 | 20 | 26.02 |
CC(NC(N)=S)C=CC#C | C#CC=CC(C)NC(N)=S | false | CCCCC(C)CC(C)C | 154.238 | 47.3561 | 0.3975 | 1 | 2 | 20 | 38.05 | |
NC(=S)NC(=N)C=CC#N | N#CC=CC(=N)NC(N)=S | false | CCCCC(C)CC(C)C | 154.198 | 42.4008 | -0.12335 | 3 | 3 | 16 | 85.69 | |
NCC1=CC=C(NC=O)S1 | NCc1ccc(NC=O)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 156.21 | 41.8971 | 0.7751 | 3 | 2 | 18 | 55.12 |
CC1=CSC2=C1C(=C)C=C2 | C=C1C=Cc2scc(C)c21 | false | CC1CCC2CCC(C)C12 | C=C1C=Cc2sccc21 | 148.23 | 47.124 | 3.09652 | 1 | 0 | 18 | 0 |
CC1=NC(=NS1)C(=C)C#N | C=C(C#N)c1nsc(C)n1 | false | CCC(C)C1CCC(C)C1 | c1ncsn1 | 151.194 | 39.293 | 1.3833 | 4 | 0 | 15 | 49.57 |
CC1=C(OC=C1Cl)C1CC1 | Cc1c(Cl)coc1C1CC1 | false | CC1CCC(C2CC2)C1C | c1coc(C2CC2)c1 | 156.612 | 40.43 | 3.11882 | 1 | 0 | 19 | 13.14 |
CC1=CSC(=N1)C(N)CO | Cc1csc(C(N)CO)n1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 158.226 | 40.8652 | 0.44362 | 4 | 2 | 20 | 59.14 |
CC(CC=C)C1=NSC=N1 | C=CCC(C)c1ncsn1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 154.238 | 43.138 | 2.2177 | 3 | 0 | 20 | 25.78 |
CC(=N)N1C(=O)SN=C1C | CC(=N)n1c(C)nsc1=O | false | CC(C)C1C(C)CCC1C | O=c1[nH]cns1 | 157.198 | 39.9097 | 0.45849 | 5 | 1 | 17 | 58.74 |
NCC(O)C1=C(Cl)C=CN1 | NCC(O)c1[nH]ccc1Cl | false | CCC(C)C1CCCC1C | c1cc[nH]c1 | 160.604 | 39.8169 | 0.6602 | 2 | 3 | 19 | 62.04 |
CON=CN1CCNC1=S | CON=CN1CCNC1=S | true | CCCCC1CCCC1C | S=C1NCCN1 | 159.214 | 42.8077 | -0.2338 | 3 | 1 | 19 | 36.86 |
O=S(=O)(OCC#C)N1CC1 | C#CCOS(=O)(=O)N1CC1 | false | CCCCC(C)(C)C1CC1 | C1CN1 | 161.182 | 35.2778 | -0.8034 | 3 | 0 | 17 | 46.38 |
CC1NC1CC1=NSC=C1 | CC1NC1Cc1ccsn1 | false | CC1CC1CC1CCCC1 | c1cc(CC2CN2)ns1 | 154.238 | 42.2037 | 1.0459 | 3 | 1 | 20 | 34.83 |
CC1=NSC2=C1C(O)CC2 | Cc1nsc2c1C(O)CC2 | false | CC1CCC2CCC(C)C12 | c1nsc2c1CCC2 | 155.222 | 40.1318 | 1.43112 | 3 | 1 | 19 | 33.12 |
N=C1SNC(=O)N1C1CC1 | N=c1s[nH]c(=O)n1C1CC1 | false | CC1CCC(C)C1C1CC1 | N=c1s[nH]c(=O)n1C1CC1 | 157.198 | 37.0554 | 0.05227 | 4 | 2 | 17 | 61.64 |
CCC1(O)CC1S(O)(=O)=O | CCC1(O)CC1S(=O)(=O)O | false | CCC1(C)CC1C(C)(C)C | C1CC1 | 166.198 | 35.1944 | -0.2124 | 3 | 2 | 20 | 74.6 |
CC1CCN(NC1)C(N)=S | CC1CCN(C(N)=S)NC1 | false | CC1CCC(C(C)C)CC1 | C1CCNNC1 | 159.258 | 45.2751 | 0.0764 | 2 | 2 | 23 | 41.29 |
CC(C)=CC1=C(O)C=NS1 | CC(C)=Cc1sncc1O | false | CC(C)CC1CCCC1C | c1cnsc1 | 155.222 | 43.1038 | 2.2719 | 3 | 1 | 19 | 33.12 |
NC(=S)NNCC1(O)CC1 | NC(=S)NNCC1(O)CC1 | true | CC(C)CCCC1(C)CC1 | C1CC1 | 161.23 | 42.1076 | -1.1509 | 3 | 4 | 21 | 70.31 |
O=S1(=O)OC=CC(O1)C#C | C#CC1C=COS(=O)(=O)O1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)OC=CCO1 | 160.15 | 32.8508 | -0.2065 | 4 | 0 | 14 | 52.6 |
CCNC1=NC(C=O)=NS1 | CCNc1nc(C=O)ns1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 157.198 | 39.4602 | 0.7824 | 5 | 1 | 17 | 54.88 |
OC1=CNSC1=NCC#C | C#CCN=c1s[nH]cc1O | false | CCCCC1CCCC1C | N=c1cc[nH]s1 | 154.194 | 39.5975 | 0.3157 | 3 | 2 | 16 | 48.38 |
CC(CC(O)=O)S(C)(=O)=O | CC(CC(=O)O)S(C)(=O)=O | false | CC(C)CC(C)C(C)(C)C | 166.198 | 36.5586 | -0.1058 | 3 | 1 | 20 | 71.44 | |
CC1=NN(C(N)=S)C(C)=C1 | Cc1cc(C)n(C(N)=S)n1 | false | CC1CC(C)C(C(C)C)C1 | c1cn[nH]c1 | 155.226 | 43.8844 | 0.59164 | 3 | 1 | 19 | 43.84 |
CC1=C(CO)N(O)C=C1Cl | Cc1c(Cl)cn(O)c1CO | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 161.588 | 37.2863 | 1.17952 | 3 | 2 | 18 | 45.39 |
CC1=C(C)NS(=O)(=O)OC1 | CC1=C(C)NS(=O)(=O)OC1 | true | CC1CCC(C)(C)CC1C | O=S1(=O)NC=CCO1 | 163.198 | 36.3815 | 0.1449 | 3 | 1 | 19 | 55.4 |
CCN1C=C(Cl)C(CC)=N1 | CCc1nn(CC)cc1Cl | false | CCC1CC(C)C(CC)C1 | c1cn[nH]c1 | 158.632 | 42.289 | 2.1188 | 2 | 0 | 21 | 17.82 |
CC1=CC2=C(NC1)SN=N2 | CC1=Cc2nnsc2NC1 | false | CC1CCC2CCCC2C1 | C1=Cc2nnsc2NC1 | 153.21 | 42.0497 | 1.3669 | 4 | 1 | 17 | 37.81 |
N=CN1OS(=O)(=O)CC=C1 | N=CN1C=CCS(=O)(=O)O1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CC=CNO1 | 162.17 | 34.6345 | -0.31583 | 4 | 1 | 16 | 70.46 |
CC1=C(O)C2=C(CCN2)S1 | Cc1sc2c(c1O)NCC2 | false | CC1CC2CCCC2C1C | c1cc2c(s1)CCN2 | 155.222 | 42.9145 | 1.73012 | 3 | 2 | 19 | 32.26 |
CC1(CCC1N)NC(N)=S | CC1(NC(N)=S)CCC1N | false | CC(C)CC1(C)CCC1C | C1CCC1 | 159.258 | 45.5355 | -0.3006 | 2 | 3 | 23 | 64.07 |
CC1=NC2=C(NC=C2C)S1 | Cc1nc2c(C)c[nH]c2s1 | false | CC1CC2CCC(C)C2C1 | c1cc2ncsc2[nH]1 | 152.222 | 43.4447 | 2.24124 | 2 | 1 | 18 | 28.68 |
CCS(=O)(=O)N(C)CCN | CCS(=O)(=O)N(C)CCN | true | CCCC(C)C(C)(C)CC | 166.246 | 41.1452 | -0.7734 | 3 | 1 | 24 | 63.4 | |
CC1=C(CON=C)SC=N1 | C=NOCc1scnc1C | false | CCCCC1CCCC1C | c1cscn1 | 156.21 | 41.189 | 1.58372 | 4 | 0 | 18 | 34.48 |
C=CC12CC1OS(=O)(=O)O2 | C=CC12CC1OS(=O)(=O)O2 | true | CCC12CC1CC(C)(C)C2 | O=S1(=O)OC2CC2O1 | 162.166 | 32.4228 | -0.0249 | 4 | 0 | 16 | 52.6 |
CC(C)NCC1=CN=CS1 | CC(C)NCc1cncs1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 156.254 | 44.0897 | 1.6411 | 3 | 1 | 22 | 24.92 |
CCCC(OC)S(C)(=O)=O | CCCC(OC)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 166.242 | 40.5488 | 0.8036 | 3 | 0 | 24 | 43.37 | |
CC(NCS(C)(=O)=O)C#N | CC(C#N)NCS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 162.214 | 37.9215 | -0.50982 | 4 | 1 | 20 | 69.96 | |
CC(=O)C1=C(N)SC(=N)N1 | CC(=O)c1[nH]c(=N)sc1N | false | CC1CC(C)C(C(C)C)C1 | N=c1[nH]ccs1 | 157.198 | 38.9413 | 0.34047 | 4 | 3 | 17 | 82.73 |
CCC1=C(C#N)C(Cl)=CS1 | CCc1scc(Cl)c1C#N | false | CCC1CCC(C)C1CC | c1ccsc1 | 171.652 | 43.422 | 2.83558 | 2 | 0 | 16 | 23.79 |
CN(C)CC1CNS1(=O)=O | CN(C)CC1CNS1(=O)=O | true | CC(C)CC1CCC1(C)C | O=S1(=O)CCN1 | 164.23 | 39.2645 | -1.1504 | 3 | 1 | 22 | 49.41 |
O=S1(=O)CN2C=NOCC12 | O=S1(=O)CN2C=NOCC21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)CN2C=NOCC21 | 162.17 | 33.8578 | -1.0261 | 5 | 0 | 16 | 58.97 |
O=C1NC(=S)NCC2CN12 | O=C1NC(=S)NCC2CN12 | true | CC1CCC2CC2C(C)C1 | O=C1NC(=S)NCC2CN12 | 157.198 | 39.6264 | -0.7317 | 2 | 2 | 17 | 44.14 |
CS(=O)(=O)CC(=O)CCO | CS(=O)(=O)CC(=O)CCO | true | CCCC(C)CC(C)(C)C | 166.198 | 36.4206 | -1.0175 | 4 | 1 | 20 | 71.44 | |
C=C(C#C)C1=CC(=O)SN1 | C#CC(=C)c1cc(=O)s[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1cc[nH]s1 | 151.19 | 42.8067 | 1.0828 | 2 | 1 | 15 | 32.86 |
O=CC1CS(=O)(=O)NN=C1 | O=CC1C=NNS(=O)(=O)C1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CCC=NN1 | 162.17 | 34.9685 | -1.2797 | 4 | 1 | 16 | 75.6 |
CC(C)(CO)C1=CSC=N1 | CC(C)(CO)c1cscn1 | false | CCC(C)(C)C1CCCC1 | c1cscn1 | 157.238 | 42.2258 | 1.413 | 3 | 1 | 21 | 33.12 |
NCCCC1=CNC(=O)S1 | NCCCc1c[nH]c(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 158.226 | 42.3151 | 0.3277 | 3 | 2 | 20 | 58.88 |
CC1CS(=O)(=O)C(C)C1C | CC1CS(=O)(=O)C(C)C1C | true | CC1CC(C)(C)C(C)C1C | O=S1(=O)CCCC1 | 162.254 | 41.5768 | 1.0755 | 2 | 0 | 24 | 34.14 |
O=S1(=O)CCOCC11CC1 | O=S1(=O)CCOCC12CC2 | false | CC1(C)CCCCC12CC2 | O=S1(=O)CCOCC12CC2 | 162.21 | 36.5708 | -0.036 | 3 | 0 | 20 | 43.37 |
CC1=NN(CC1)S(C)(=O)=O | CC1=NN(S(C)(=O)=O)CC1 | false | CC1CCC(C(C)(C)C)C1 | C1=NNCC1 | 162.214 | 39.2758 | 0.0276 | 3 | 0 | 20 | 49.74 |
NS(=O)(=O)N1C=CCC=N1 | NS(=O)(=O)N1C=CCC=N1 | true | CC(C)(C)C1CCCCC1 | C1=CNN=CC1 | 161.186 | 37.1952 | -0.6049 | 3 | 1 | 17 | 75.76 |
ON=C1CCS(=O)(=O)C1=C | C=C1C(=NO)CCS1(=O)=O | false | CCC1CCC(C)(C)C1C | C=C1C(=N)CCS1(=O)=O | 161.182 | 36.7653 | 0.1488 | 4 | 1 | 17 | 66.73 |
CCC(C#CC)S(O)(=O)=O | CC#CC(CC)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 162.21 | 39.0776 | 0.6761 | 2 | 1 | 20 | 54.37 | |
OC1=CC(=NC=C1Cl)C#N | N#Cc1cc(O)c(Cl)cn1 | false | CCC1CCC(C)C(C)C1 | c1ccncc1 | 154.556 | 35.6268 | 1.31228 | 3 | 1 | 13 | 56.91 |
CON(C=N)C1=NSC=C1 | CON(C=N)c1ccsn1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 157.198 | 40.3857 | 1.11797 | 4 | 1 | 17 | 49.21 |
NC(=S)N1CC(O)(C1)C=C | C=CC1(O)CN(C(N)=S)C1 | false | CCC1(C)CC(C(C)C)C1 | C1CNC1 | 158.226 | 43.5052 | -0.5373 | 2 | 2 | 20 | 49.49 |
C1C2CCC3=NSN=C3C12 | C1CC2CC2c2nsnc21 | false | C1CC2CCC3CC3C2C1 | C1CC2CC2c2nsnc21 | 152.222 | 39.078 | 1.5878 | 3 | 0 | 18 | 25.78 |
CC1(N)CNC(=S)N2CC12 | CC1(N)CNC(=S)N2CC21 | false | CC1CCC(C)(C)C2CC12 | S=C1NCCC2CN12 | 157.242 | 43.6871 | -0.7239 | 2 | 2 | 21 | 41.06 |
CC1=C2N=C(N)SN2C=C1 | Cc1ccn2sc(N)nc12 | false | CC1CC2CCC(C)C2C1 | c1cc2ncsn2c1 | 153.21 | 42.2184 | 1.28642 | 4 | 1 | 17 | 43.32 |
OC1CCC2=C(C1)SN=C2 | OC1CCc2cnsc2C1 | false | CC1CCC2CCCC2C1 | c1nsc2c1CCCC2 | 155.222 | 40.1458 | 0.9927 | 3 | 1 | 19 | 33.12 |
CNC(C)S(=O)(=O)C(N)=N | CNC(C)S(=O)(=O)C(=N)N | false | CCC(C)C(C)(C)C(C)C | 165.218 | 39.3556 | -1.13993 | 4 | 3 | 21 | 96.04 | |
C=C1CCN(C=N)S1(=O)=O | C=C1CCN(C=N)S1(=O)=O | true | CCC1CCC(C)C1(C)C | C=C1CCNS1(=O)=O | 160.198 | 38.1665 | 0.14267 | 3 | 1 | 18 | 61.23 |
COS(=O)(=O)C1CCOC1 | COS(=O)(=O)C1CCOC1 | true | CCC(C)(C)C1CCCC1 | C1CCOC1 | 166.198 | 35.1528 | -0.2485 | 4 | 0 | 20 | 52.6 |
N#CC1=NN2CCN=C2S1 | N#CC1=NN2CCN=C2S1 | true | CCC1CC2CCCC2C1 | C1=NN2CCN=C2S1 | 152.182 | 39.647 | 0.24188 | 5 | 0 | 14 | 51.75 |
CCC(=O)S(=O)(=O)C(C)=O | CCC(=O)S(=O)(=O)C(C)=O | true | CCC(C)C(C)(C)C(C)C | 164.182 | 34.8988 | -0.1157 | 4 | 0 | 18 | 68.28 | |
CC1=CS(=O)(=O)C=CCC1 | CC1=CS(=O)(=O)C=CCC1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)C=CCCC=C1 | 158.222 | 41.0508 | 1.6125 | 2 | 0 | 20 | 34.14 |
CNC(=S)N(CC=O)C=C | C=CN(CC=O)C(=S)NC | false | CCCC(CC)C(C)CC | 158.226 | 44.6247 | 0.1351 | 2 | 1 | 20 | 32.34 | |
NNS(=O)(=O)C1NC1C#C | C#CC1NC1S(=O)(=O)NN | false | CCC1CC1C(C)(C)CC | C1CN1 | 161.186 | 35.7876 | -2.2894 | 4 | 3 | 17 | 94.13 |
OC1CNC2CC2S1(=O)=O | O=S1(=O)C(O)CNC2CC21 | false | CC1CCC2CC2C1(C)C | O=S1(=O)CCNC2CC21 | 163.198 | 35.1223 | -1.5363 | 4 | 2 | 19 | 66.4 |
CC1=C(CO)C(Cl)=C(N)O1 | Cc1oc(N)c(Cl)c1CO | false | CCC1C(C)CC(C)C1C | c1ccoc1 | 161.588 | 38.7902 | 1.31592 | 3 | 2 | 18 | 59.39 |
CCCCC1=C(O)C=NS1 | CCCCc1sncc1O | false | CCCCC1CCCC1C | c1cnsc1 | 157.238 | 42.3908 | 2.1913 | 3 | 1 | 21 | 33.12 |
NC1=CC(N)=C(Cl)C(=O)N1 | Nc1cc(N)c(Cl)c(=O)[nH]1 | false | CC1CC(C)C(C)C(C)C1 | O=c1cccc[nH]1 | 159.576 | 40.8975 | 0.1927 | 3 | 3 | 16 | 84.9 |
CCC(OS(C)(=O)=O)C=C | C=CC(CC)OS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 164.226 | 40.2048 | 0.9272 | 3 | 0 | 22 | 43.37 | |
CC1=NSC(CC2CN2)=C1 | Cc1cc(CC2CN2)sn1 | false | CC1CCC(CC2CC2)C1 | c1cc(CC2CN2)sn1 | 154.238 | 42.3457 | 0.96582 | 3 | 1 | 20 | 34.83 |
CC(=O)C1=C(N)SC(O)=C1 | CC(=O)c1cc(O)sc1N | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 157.194 | 40.4007 | 1.2385 | 4 | 2 | 17 | 63.32 |
CC1(C)C=CC2=C1SC=C2 | CC1(C)C=Cc2ccsc21 | false | CC1(C)CCC2CCCC21 | C1=Cc2ccsc2C1 | 150.246 | 46.379 | 3.0525 | 1 | 0 | 20 | 0 |
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