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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
O1C=CC(=C1)C1=NSC=N1 | c1cc(-c2ncsn2)co1 | false | C1CCC(C2CCCC2)C1 | c1cc(-c2ncsn2)co1 | 152.178 | 37.611 | 1.7981 | 4 | 0 | 14 | 38.92 |
C=CCC1COS(=O)(=O)C1 | C=CCC1COS(=O)(=O)C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CCCO1 | 162.21 | 38.0428 | 0.5387 | 3 | 0 | 20 | 43.37 |
CN1C(C)=CC(Cl)=C1CO | Cc1cc(Cl)c(CO)n1C | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 159.616 | 41.0828 | 1.47922 | 2 | 1 | 20 | 25.16 |
O=C1NC(=S)N2CC12C#C | C#CC12CN1C(=S)NC2=O | false | CCC12CC1C(C)CC2C | O=C1NC(=S)N2CC12 | 152.178 | 39.0107 | -0.9113 | 2 | 1 | 14 | 32.11 |
C=CCC(=C)S(=O)(=O)C=C | C=CCC(=C)S(=O)(=O)C=C | true | CCCC(C)C(C)(C)CC | 158.222 | 43.0708 | 1.6345 | 2 | 0 | 20 | 34.14 | |
CCC1=C(OC=C)C=NS1 | C=COc1cnsc1CC | false | CCCC1CCCC1CC | c1cnsc1 | 155.222 | 42.317 | 2.2278 | 3 | 0 | 19 | 22.12 |
CCNC1=C(Cl)C=CN1O | CCNc1c(Cl)ccn1O | false | CCCC1C(C)CCC1C | c1cc[nH]c1 | 160.604 | 40.7902 | 1.8106 | 3 | 2 | 19 | 37.19 |
CC12OC1S(=O)(=O)NC2=N | CC12OC1S(=O)(=O)NC2=N | true | CC1CC(C)(C)C2CC12C | N=C1NS(=O)(=O)C2OC12 | 162.17 | 33.0602 | -0.98833 | 4 | 2 | 16 | 82.55 |
CCC1=C(C)C(C=O)=CS1 | CCc1scc(C=O)c1C | false | CCC1CCC(CC)C1C | c1ccsc1 | 154.234 | 43.8215 | 2.43142 | 2 | 0 | 20 | 17.07 |
C#CC1OCC2=C1SC=C2 | C#CC1OCc2ccsc21 | false | CCC1CCC2CCCC12 | c1cc2c(s1)COC2 | 150.202 | 40.682 | 1.9526 | 2 | 0 | 16 | 9.23 |
C=C(C#N)N1SC(=N)N=C1 | C=C(C#N)n1cnc(=N)s1 | false | CCC(C)C1CCC(C)C1 | N=c1nc[nH]s1 | 152.182 | 36.9017 | 0.41835 | 5 | 1 | 14 | 65.46 |
CC1CC2CNC(=S)N2O1 | CC1CC2CNC(=S)N2O1 | true | CC1CC2CCC(C)C2C1 | S=C1NCC2CCON12 | 158.226 | 41.3917 | 0.2689 | 2 | 1 | 20 | 24.5 |
CC1=C(C)N(C=C1)C(N)=S | Cc1ccn(C(N)=S)c1C | false | CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 154.238 | 46.0894 | 1.19664 | 2 | 1 | 20 | 30.95 |
O=C1C=CS(=O)(=O)C1C#N | N#CC1C(=O)C=CS1(=O)=O | false | CCC1C(C)CCC1(C)C | O=C1C=CS(=O)(=O)C1 | 157.15 | 32.4678 | -0.61022 | 4 | 0 | 13 | 75 |
CC(=N)N1C=NCS1(=O)=O | CC(=N)N1C=NCS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)CN=CN1 | 161.186 | 37.5185 | -0.38523 | 4 | 1 | 17 | 73.59 |
CC(O)C1=C2CNC2=CS1 | CC(O)c1scc2c1CN2 | false | CC(C)C1CCC2CCC21 | c1scc2c1CN2 | 155.222 | 42.2795 | 1.7269 | 3 | 2 | 19 | 32.26 |
CN(C)S(=O)(=O)C(N)CN | CN(C)S(=O)(=O)C(N)CN | true | CCC(C)C(C)(C)C(C)C | 167.234 | 39.6366 | -1.8787 | 4 | 2 | 23 | 89.42 | |
CNN=C1SC=CN1C=C | C=Cn1ccsc1=NNC | false | CCCC1CCCC1CC | N=c1[nH]ccs1 | 155.226 | 43.3187 | 0.6852 | 4 | 1 | 19 | 29.32 |
OC1(CNC1)C1=CC=NS1 | OC1(c2ccns2)CNC1 | false | CC1(C2CCCC2)CCC1 | c1cc(C2CNC2)sn1 | 156.21 | 38.8805 | -0.0661 | 4 | 2 | 18 | 45.15 |
CC(=C)S(=O)(=O)NCCO | C=C(C)S(=O)(=O)NCCO | false | CCCCC(C)(C)C(C)C | 165.214 | 38.8223 | -0.5683 | 3 | 2 | 21 | 66.4 | |
CC#CC1=C(N)C(=O)NS1 | CC#Cc1s[nH]c(=O)c1N | false | CCCC1CCC(C)C1C | O=c1ccs[nH]1 | 154.194 | 41.9041 | 0.39 | 3 | 2 | 16 | 58.88 |
COC1C=CCCS1(=O)=O | COC1C=CCCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CC=CCC1 | 162.21 | 38.3408 | 0.3336 | 3 | 0 | 20 | 43.37 |
CC(C=C)N1N=NSC1=O | C=CC(C)n1nnsc1=O | false | CCC(C)C1CCCC1C | O=c1[nH]nns1 | 157.198 | 39.077 | 0.4468 | 5 | 0 | 17 | 47.78 |
NC1=C(C2CN2)C(=O)NS1 | Nc1s[nH]c(=O)c1C1CN1 | false | CC1CCC(C)C1C1CC1 | O=c1[nH]scc1C1CN1 | 157.198 | 40.0958 | -0.3371 | 4 | 3 | 17 | 80.82 |
ClC1=C(CC2CN2)ON=C1 | Clc1cnoc1CC1CN1 | false | CC1CCCC1CC1CC1 | c1cc(CC2CN2)on1 | 158.588 | 37.0077 | 0.8423 | 3 | 1 | 17 | 47.97 |
OC1=CC2=C(CC(=C)C2)S1 | C=C1Cc2cc(O)sc2C1 | false | CC1CC2CC(C)CC2C1 | C=C1Cc2ccsc2C1 | 152.218 | 42.5318 | 2.1085 | 2 | 1 | 18 | 20.23 |
CC1=C(N=CS1)C(=C)C#N | C=C(C#N)c1ncsc1C | false | CCC(C)C1CCCC1C | c1cscn1 | 150.206 | 41.498 | 1.9883 | 3 | 0 | 16 | 36.68 |
CC(C)NS(=O)(=O)C(N)=O | CC(C)NS(=O)(=O)C(N)=O | true | CC(C)CC(C)(C)C(C)C | 166.202 | 36.7749 | -0.6071 | 3 | 2 | 20 | 89.26 | |
CCC1C2CNS(=O)(=O)N12 | CCC1C2CNS(=O)(=O)N12 | true | CCC1C2CCC(C)(C)C12 | O=S1(=O)NCC2CN21 | 162.214 | 36.6285 | -0.7028 | 2 | 1 | 20 | 49.18 |
CCC(N)C1=CC(Cl)=CS1 | CCC(N)c1cc(Cl)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 175.684 | 46.5484 | 2.8113 | 2 | 1 | 20 | 26.02 |
CNNC(=S)NC=C(C)C | CNNC(=S)NC=C(C)C | true | CCCC(C)CCC(C)C | 159.258 | 47.3601 | 0.5086 | 2 | 3 | 23 | 36.09 | |
C=C1NC(=S)NC2CCC12 | C=C1NC(=S)NC2CCC12 | true | CC1CC(C)C2CCC2C1 | C=C1NC(=S)NC2CCC12 | 154.238 | 44.5214 | 0.7564 | 1 | 2 | 20 | 24.06 |
CCC(C)CNS(C)(=O)=O | CCC(C)CNS(C)(=O)=O | true | CCC(C)CCC(C)(C)C | 165.258 | 42.3015 | 0.5817 | 2 | 1 | 25 | 46.17 | |
O=S(=O)(C#CC#C)C1CO1 | C#CC#CS(=O)(=O)C1CO1 | false | CCCCC(C)(C)C1CC1 | C1CO1 | 156.162 | 35.2688 | -0.6484 | 3 | 0 | 14 | 46.67 |
C=C1C=CC=CCS1(=O)=O | C=C1C=CC=CCS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1C=CC=CCS1(=O)=O | 156.206 | 41.2068 | 1.0409 | 2 | 0 | 18 | 34.14 |
CN1C(=N)CC2=C1SC=N2 | CN1C(=N)Cc2ncsc21 | false | CC1CC2CCCC2C1C | N=C1Cc2ncsc2N1 | 153.21 | 41.9477 | 1.11267 | 3 | 1 | 17 | 39.98 |
CNNC(=S)NC(C)C=C | C=CC(C)NC(=S)NNC | false | CCCC(C)CC(C)CC | 159.258 | 47.5881 | 0.1594 | 2 | 3 | 23 | 36.09 | |
OCC#CC1=C(O)SC=C1 | OCC#Cc1ccsc1O | false | CCCCC1CCCC1C | c1ccsc1 | 154.19 | 39.9476 | 0.7975 | 3 | 2 | 16 | 40.46 |
CS(=O)(=O)NC1C(N)C1N | CS(=O)(=O)NC1C(N)C1N | true | CC1C(C)C1CC(C)(C)C | C1CC1 | 165.218 | 37.7183 | -2.4276 | 4 | 3 | 21 | 98.21 |
CC1(C)CS(=O)(=O)CCN1 | CC1(C)CS(=O)(=O)CCN1 | true | CC1(C)CCCC(C)(C)C1 | O=S1(=O)CCNCC1 | 163.242 | 40.7355 | -0.217 | 3 | 1 | 23 | 46.17 |
CC(C)=CC#CS(N)(=O)=O | CC(C)=CC#CS(N)(=O)=O | true | CC(C)CCCC(C)(C)C | 159.21 | 40.3142 | 0.202 | 2 | 1 | 19 | 60.16 | |
NC(=NC1CC1)S(O)(=O)=O | NC(=NC1CC1)S(=O)(=O)O | false | CC(CC1CC1)C(C)(C)C | C1CC1 | 164.186 | 36.193 | -0.6487 | 3 | 2 | 18 | 92.75 |
CC1=CN2SC=C(N)C2=N1 | Cc1cn2scc(N)c2n1 | false | CC1CC2CCC(C)C2C1 | c1cn2sccc2n1 | 153.21 | 42.2184 | 1.28642 | 4 | 1 | 17 | 43.32 |
OCC12CCS(=O)(=O)C1N2 | O=S1(=O)CCC2(CO)NC21 | false | CCC12CCC(C)(C)C1C2 | O=S1(=O)CCC2NC21 | 163.198 | 35.1443 | -1.5347 | 4 | 2 | 19 | 76.31 |
OCC1=CC(=CS1)C1CN1 | OCc1cc(C2CN2)cs1 | false | CCC1CCC(C2CC2)C1 | c1cc(C2CN2)cs1 | 155.222 | 40.9855 | 0.8847 | 3 | 2 | 19 | 42.17 |
O1C=C(C=N1)C1=CSN=C1 | c1nocc1-c1cnsc1 | false | C1CCC(C2CCCC2)C1 | c1nocc1-c1cnsc1 | 152.178 | 37.611 | 1.7981 | 4 | 0 | 14 | 38.92 |
O=CCC1C2NC(=S)NC12 | O=CCC1C2NC(=S)NC12 | true | CCCC1C2CC(C)CC12 | S=C1NC2CC2N1 | 156.21 | 40.6164 | -0.5799 | 2 | 2 | 18 | 41.13 |
CC1=NC(=N)N(CC=C)S1 | C=CCn1sc(C)nc1=N | false | CCCC1CC(C)CC1C | N=c1ncs[nH]1 | 155.226 | 40.8927 | 0.91849 | 4 | 1 | 19 | 41.67 |
COC(=C)C1=CNC(=N)S1 | C=C(OC)c1c[nH]c(=N)s1 | false | CCC(C)C1CCC(C)C1 | N=c1[nH]ccs1 | 156.21 | 40.5674 | 1.17277 | 3 | 2 | 18 | 48.87 |
CC(N)CNC1=NSC=C1 | CC(N)CNc1ccsn1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 157.242 | 44.2531 | 0.9022 | 4 | 2 | 21 | 50.94 |
C=CC=C1OS(=O)(=O)C=C1 | C=CC=C1C=CS(=O)(=O)O1 | false | CCCC1CCC(C)(C)C1 | C=C1C=CS(=O)(=O)O1 | 158.178 | 37.4248 | 0.93 | 3 | 0 | 16 | 43.37 |
CC#CC1=C(Cl)C(O)=CO1 | CC#Cc1occ(O)c1Cl | false | CCCC1CCC(C)C1C | c1ccoc1 | 156.568 | 37.9348 | 2.01 | 2 | 1 | 15 | 33.37 |
CC12CC1C(=C)S(=O)(=O)C2 | C=C1C2CC2(C)CS1(=O)=O | false | CC1C2CC2(C)CC1(C)C | C=C1C2CC2CS1(=O)=O | 158.222 | 39.1408 | 0.9547 | 2 | 0 | 20 | 34.14 |
COC(=CO)C1=CSC=C1 | COC(=CO)c1ccsc1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 156.206 | 41.9338 | 2.2509 | 3 | 1 | 18 | 29.46 |
CC12CC(C1)COS2(=O)=O | CC12CC(COS1(=O)=O)C2 | false | CC1(C)CCC2CC1(C)C2 | O=S1(=O)OCC2CC1C2 | 162.21 | 36.0008 | 0.5151 | 3 | 0 | 20 | 43.37 |
CCOC1=CSC=C1C=O | CCOc1cscc1C=O | false | CCCC1CCCC1CC | c1ccsc1 | 156.206 | 40.8755 | 1.9593 | 3 | 0 | 18 | 26.3 |
S=C1NOC2=C(NC=C2)N1 | S=C1NOc2cc[nH]c2N1 | false | CC1CCC2CCCC2C1 | S=C1NOc2cc[nH]c2N1 | 155.182 | 40.7771 | 0.6085 | 2 | 3 | 15 | 49.08 |
O=CCC1=CC=C(S1)C#N | N#Cc1ccc(CC=O)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 151.19 | 38.802 | 1.36118 | 3 | 0 | 15 | 40.86 |
CON(C)C(=S)NN(C)C | CON(C)C(=S)NN(C)C | true | CCC(C)C(C)CC(C)C | 163.246 | 44.1927 | -0.1693 | 3 | 1 | 23 | 27.74 | |
CC#CC(O)C1=CSN=N1 | CC#CC(O)c1csnn1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 154.194 | 38.3188 | 0.5948 | 4 | 1 | 16 | 46.01 |
CCNC1CC2=NSC=C12 | CCNC1Cc2nscc21 | false | CCCC1CC2CCCC12 | c1snc2c1CC2 | 154.238 | 42.2357 | 1.3498 | 3 | 1 | 20 | 24.92 |
CCNC1=C(O)C(Cl)=CS1 | CCNc1scc(Cl)c1O | false | CCCC1CCC(C)C1C | c1ccsc1 | 177.656 | 45.1575 | 2.5389 | 3 | 2 | 18 | 32.26 |
CCON(C)S(=O)(=O)NC | CCON(C)S(=O)(=O)NC | true | CCCC(C)C(C)(C)CC | 168.218 | 37.3685 | -0.6661 | 3 | 1 | 22 | 58.64 | |
OC(C1CO1)C1=NSC=C1 | OC(c1ccsn1)C1CO1 | false | CC(C1CCCC1)C1CC1 | c1cc(CC2CO2)ns1 | 157.194 | 36.8138 | 0.5753 | 4 | 1 | 17 | 45.65 |
ClC1=CN=C(N=C1)N1CC1 | Clc1cnc(N2CC2)nc1 | false | CC1CCC(C2CC2)CC1 | c1cnc(N2CC2)nc1 | 155.588 | 39.255 | 0.95 | 3 | 0 | 16 | 28.79 |
CC1=C(C)C2=C(S1)C=CS2 | Cc1sc2ccsc2c1C | false | CC1CC2CCCC2C1C | c1cc2sccc2s1 | 168.286 | 49.176 | 3.57964 | 2 | 0 | 18 | 0 |
O=C1SNC2=C1C1CC2C1 | O=c1s[nH]c2c1C1CC2C1 | false | CC1CCC2C3CC(C3)C12 | O=c1s[nH]c2c1C1CC2C1 | 153.206 | 39.6557 | 1.411 | 2 | 1 | 17 | 32.86 |
CN1C=CCN(C=C)C1=S | C=CN1CC=CN(C)C1=S | false | CCC1CCCC(C)C1C | S=C1NC=CCN1 | 154.238 | 46.404 | 1.1759 | 1 | 0 | 20 | 6.48 |
NCC1=CC2=CSN=C2O1 | NCc1cc2csnc2o1 | false | CCC1CC2CCCC2C1 | c1cc2csnc2o1 | 154.194 | 39.7774 | 1.348 | 4 | 1 | 16 | 52.05 |
CS(=O)(=O)N1C=CCN=C1 | CS(=O)(=O)N1C=CCN=C1 | true | CC(C)(C)C1CCCCC1 | C1=CNC=NC1 | 160.198 | 39.1818 | -0.1964 | 3 | 0 | 18 | 49.74 |
N=C1SNC(CC2CO2)=C1 | N=c1cc(CC2CO2)[nH]s1 | false | CC1CCC(CC2CC2)C1 | N=c1cc(CC2CO2)[nH]s1 | 156.21 | 37.9684 | 0.49697 | 3 | 2 | 18 | 52.17 |
COS(=O)(=O)CC=CC=C | C=CC=CCS(=O)(=O)OC | false | CCCCCC(C)(C)CC | 162.21 | 40.1328 | 0.7048 | 3 | 0 | 20 | 43.37 | |
OC1CCS(=O)(=O)OC=C1 | O=S1(=O)CCC(O)C=CO1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)CCCC=CO1 | 164.182 | 34.6356 | -0.3889 | 4 | 1 | 18 | 63.6 |
O=S1(=O)COC(OC1)C#C | C#CC1OCS(=O)(=O)CO1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)COCOC1 | 162.166 | 33.4448 | -0.6777 | 4 | 0 | 16 | 52.6 |
CCCC1=C(CN)C=CS1 | CCCc1sccc1CN | false | CCCC1CCCC1CC | c1ccsc1 | 155.266 | 46.2054 | 2.1593 | 2 | 1 | 23 | 26.02 |
CC1=CSC(NCC=C)=N1 | C=CCNc1nc(C)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 154.238 | 45.5377 | 2.04942 | 3 | 1 | 20 | 24.92 |
CC1NC(=O)C1NC(N)=S | CC1NC(=O)C1NC(N)=S | true | CC(C)CC1C(C)CC1C | O=C1CCN1 | 159.214 | 41.3138 | -1.2935 | 2 | 3 | 19 | 67.15 |
CC1=CS(=O)(=O)NC1=CO | CC1=CS(=O)(=O)NC1=CO | true | CCC1CC(C)(C)CC1C | C=C1C=CS(=O)(=O)N1 | 161.182 | 36.5243 | 0.2226 | 3 | 2 | 17 | 66.4 |
CCNNS(=O)(=O)C(C)N | CCNNS(=O)(=O)C(C)N | true | CCCCC(C)(C)C(C)C | 167.234 | 39.3816 | -1.265 | 4 | 3 | 23 | 84.22 | |
NC1=CC2=C(NCCC2)S1 | Nc1cc2c(s1)NCCC2 | false | CC1CC2CCCCC2C1 | c1cc2c(s1)NCCC2 | 154.238 | 45.5421 | 1.6884 | 3 | 2 | 20 | 38.05 |
NC(=N)C1=NSC(=C1)C#C | C#Cc1cc(C(=N)N)ns1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 151.194 | 41.0651 | 0.40847 | 3 | 2 | 15 | 62.76 |
COCC1=CNC(S1)=NN | COCc1c[nH]c(=NN)s1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 159.214 | 39.1331 | -0.003 | 4 | 2 | 19 | 63.4 |
OC(CC#C)C1=CSN=C1 | C#CCC(O)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 153.206 | 40.5238 | 1.1998 | 3 | 1 | 17 | 33.12 |
CCOC(C)CNC(N)=S | CCOC(C)CNC(N)=S | true | CCCC(C)CCC(C)C | 162.258 | 45.8761 | 0.2446 | 2 | 2 | 24 | 47.28 | |
NC1=C2C=CC(O)C2=CS1 | Nc1scc2c1C=CC2O | false | CC1CCC2C(C)CCC12 | C1=Cc2cscc2C1 | 153.206 | 42.7252 | 1.3905 | 3 | 2 | 17 | 46.25 |
CC1C(=CCS1(=O)=O)C#N | CC1C(C#N)=CCS1(=O)=O | false | CCC1CCC(C)(C)C1C | O=S1(=O)CC=CC1 | 157.194 | 36.9448 | 0.25328 | 3 | 0 | 17 | 57.93 |
CCOCS(=O)(=O)CCO | CCOCS(=O)(=O)CCO | true | CCCCC(C)(C)CCC | 168.214 | 37.3656 | -0.6125 | 4 | 1 | 22 | 63.6 | |
CC=CC1=NC(SN1)=NC | CC=Cc1nc(=NC)s[nH]1 | false | CCCC1CCC(CC)C1 | N=c1nc[nH]s1 | 155.226 | 42.6597 | 1.0348 | 3 | 1 | 19 | 41.04 |
CN1C(=CC(Cl)=C1C)C#C | C#Cc1cc(Cl)c(C)n1C | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 153.612 | 43.095 | 1.96822 | 1 | 0 | 18 | 4.93 |
CC(C)(C=O)C1=NSN=C1 | CC(C)(C=O)c1cnsn1 | false | CCC(C)(C)C1CCCC1 | c1cnsn1 | 156.21 | 38.999 | 1.0146 | 4 | 0 | 18 | 42.85 |
O=C1OCCC2=C1N=CS2 | O=C1OCCc2scnc21 | false | CC1CCCC2CCCC12 | O=C1OCCc2scnc21 | 155.178 | 36.1005 | 0.856 | 4 | 0 | 15 | 39.19 |
CC=C(CN)NC(=S)NO | CC=C(CN)NC(=S)NO | true | CCC(C)CC(CC)CC | 161.23 | 43.4673 | -0.2978 | 3 | 4 | 21 | 70.31 | |
C#CC1=C(CC#N)SC=C1 | C#Cc1ccsc1CC#N | false | CCCC1CCCC1CC | c1ccsc1 | 147.202 | 41.571 | 1.79548 | 2 | 0 | 15 | 23.79 |
CC1ONC(=S)N(C)C1=C | C=C1C(C)ONC(=S)N1C | false | CC1CCC(C)C(C)C1C | C=C1CONC(=S)N1 | 158.226 | 43.1837 | 0.6401 | 2 | 1 | 20 | 24.5 |
CCC1CN1S(=O)(=O)C=O | CCC1CN1S(=O)(=O)C=O | true | CCC1CC1C(C)(C)CC | C1CN1 | 163.198 | 36.4553 | -0.3994 | 3 | 0 | 19 | 54.22 |
ClC1=C2C3CC3NN2N=C1 | Clc1cnn2c1C1CC1N2 | false | CC1CCC2CC3CC3C12 | c1cc2n(n1)NC1CC21 | 155.588 | 37.7437 | 0.9495 | 3 | 1 | 16 | 29.85 |
CNC1=NSC(N)=C1C=O | CNc1nsc(N)c1C=O | false | CCC1CCC(C)C1CC | c1cnsc1 | 157.198 | 41.4606 | 0.5795 | 5 | 2 | 17 | 68.01 |
CN1C(C)(CS1(=O)=O)C#N | CN1C(C)(C#N)CS1(=O)=O | false | CCC1(C)CC(C)(C)C1C | O=S1(=O)CCN1 | 160.198 | 35.5678 | -0.45612 | 3 | 0 | 18 | 61.17 |
CNC1=CC2=NCCN2S1 | CNC1=CC2=NCCN2S1 | true | CCC1CC2CCCC2C1 | C1=CC2=NCCN2S1 | 155.226 | 43.7417 | 0.4231 | 4 | 1 | 19 | 27.63 |
CC1=CC=C(S1)C(=N)NO | Cc1ccc(C(=N)NO)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 156.21 | 40.8069 | 1.36069 | 3 | 3 | 18 | 56.11 |
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