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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
ClC1=CNC=C1C=CC=C | C=CC=Cc1c[nH]cc1Cl | false | CCCCC1CCCC1C | c1cc[nH]c1 | 153.612 | 45.0337 | 2.8673 | 0 | 1 | 18 | 15.79 |
NC(=S)NC1CC1OC=C | C=COC1CC1NC(N)=S | false | CCCC1CC1CC(C)C | C1CC1 | 158.226 | 43.3961 | 0.1206 | 2 | 2 | 20 | 47.28 |
CNC(=N)C1=NC(O)=CS1 | CNC(=N)c1nc(O)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 157.198 | 39.6672 | 0.39347 | 4 | 3 | 17 | 69 |
O=C1NC=C(NC2CC2)S1 | O=c1[nH]cc(NC2CC2)s1 | false | CC1CCC(CC2CC2)C1 | O=c1[nH]cc(NC2CC2)s1 | 156.21 | 41.5844 | 1.0107 | 3 | 2 | 18 | 44.89 |
CC1CS(=O)(=O)C2C1N2C | CC1CS(=O)(=O)C2C1N2C | true | CC1CC(C)(C)C2C(C)C12 | O=S1(=O)CCC2NC21 | 161.226 | 38.2898 | -0.309 | 3 | 0 | 21 | 37.15 |
CCC1=C(SC=C1)N(C)C | CCc1ccsc1N(C)C | false | CCC1CCCC1C(C)C | c1ccsc1 | 155.266 | 48.024 | 2.3765 | 2 | 0 | 23 | 3.24 |
CC1OC=NN(C)S1(=O)=O | CC1OC=NN(C)S1(=O)=O | true | CC1CCCC(C)C1(C)C | O=S1(=O)COC=NN1 | 164.186 | 35.7218 | -0.4325 | 4 | 0 | 18 | 58.97 |
OCCC#CC1=CN=CS1 | OCCC#Cc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 153.206 | 40.6948 | 0.877 | 3 | 1 | 17 | 33.12 |
CC=CC=CC1=CSC=N1 | CC=CC=Cc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 151.234 | 45.962 | 2.7324 | 2 | 0 | 19 | 12.89 |
CC=CC1=C(N)C(Cl)=CN1 | CC=Cc1[nH]cc(Cl)c1N | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 156.616 | 44.9231 | 2.2834 | 1 | 2 | 19 | 41.81 |
CC(=NN)C1=CC(=O)SN1 | CC(=NN)c1cc(=O)s[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1cc[nH]s1 | 157.198 | 41.3381 | 0.1191 | 4 | 2 | 17 | 71.24 |
CC1=C(SN=N1)C#CC#N | Cc1nnsc1C#CC#N | false | CCCCC1CCCC1C | c1csnn1 | 149.178 | 37.137 | 0.7216 | 4 | 0 | 13 | 49.57 |
CC(=O)NCS(=O)(=O)C#C | C#CS(=O)(=O)CNC(C)=O | false | CCC(C)(C)CCC(C)C | 161.182 | 36.4365 | -0.9145 | 3 | 1 | 17 | 63.24 | |
NCC1=NOC2=C1N=CS2 | NCc1noc2scnc12 | false | CCC1CCC2CCCC12 | c1nc2cnoc2s1 | 155.182 | 37.5724 | 0.743 | 5 | 1 | 15 | 64.94 |
C=C1NC(=S)NCC1C=O | C=C1NC(=S)NCC1C=O | true | CCC1CCC(C)CC1C | C=C1CCNC(=S)N1 | 156.21 | 42.4304 | -0.2071 | 2 | 2 | 18 | 41.13 |
CCNC1=C(C)SN=C1C | CCNc1c(C)nsc1C | false | CCCC1C(C)CCC1C | c1cnsc1 | 156.254 | 45.7517 | 2.19174 | 3 | 1 | 22 | 24.92 |
CONS(=O)(=O)C(N)C#C | C#CC(N)S(=O)(=O)NOC | false | CCCC(C)(C)C(C)CC | 164.186 | 35.8729 | -1.6148 | 4 | 2 | 18 | 81.42 | |
S=C1NOC2(CC2)C2CN12 | S=C1NOC2(CC2)C2CN12 | true | CC1CCC2(CC2)C2CC12 | S=C1NOC2(CC2)C2CN12 | 156.21 | 39.2777 | 0.0229 | 2 | 1 | 18 | 24.27 |
NC1=C(CC#C)C(Cl)=CO1 | C#CCc1c(Cl)coc1N | false | CCCC1C(C)CCC1C | c1ccoc1 | 155.584 | 40.6674 | 1.6909 | 2 | 1 | 16 | 39.16 |
CC(CC=O)=NNC(N)=S | CC(CC=O)=NNC(N)=S | true | CCCC(C)CCC(C)C | 159.214 | 43.7111 | -0.2155 | 3 | 2 | 19 | 67.48 | |
NCC1=C2N=CSN2C=C1 | NCc1ccn2scnc12 | false | CCC1CCC2CCCC12 | c1cc2ncsn2c1 | 153.21 | 40.9604 | 0.8545 | 4 | 1 | 17 | 43.32 |
C=NNS(=O)(=O)CC1CN1 | C=NNS(=O)(=O)CC1CN1 | true | CCCC(C)(C)CC1CC1 | C1CN1 | 163.202 | 38.2622 | -1.5068 | 4 | 2 | 19 | 80.47 |
CC1C(N)CCOS1(=O)=O | CC1C(N)CCOS1(=O)=O | true | CC1CCCC(C)(C)C1C | O=S1(=O)CCCCO1 | 165.214 | 36.9262 | -0.5477 | 4 | 1 | 21 | 69.39 |
COC1=C(SC(C)=C1)C=O | COc1cc(C)sc1C=O | false | CCC1CC(C)CC1CC | c1ccsc1 | 156.206 | 40.9955 | 1.87762 | 3 | 0 | 18 | 26.3 |
CNNC(=S)NC=COC | CNNC(=S)NC=COC | true | CCCCCC(C)CCC | 161.23 | 44.0781 | -0.2975 | 3 | 3 | 21 | 45.32 | |
CC(C)CC1=NSC(=O)N1 | CC(C)Cc1nsc(=O)[nH]1 | false | CC(C)CC1CCC(C)C1 | O=c1[nH]cns1 | 158.226 | 41.2767 | 1.0299 | 3 | 1 | 20 | 45.75 |
CC1(CS(=O)(=O)C1)C=NO | CC1(C=NO)CS(=O)(=O)C1 | false | CCCC1(C)CC(C)(C)C1 | O=S1(=O)CCC1 | 163.198 | 37.0393 | -0.1189 | 4 | 1 | 19 | 66.73 |
CN1C(=O)SC=C1CC=C | C=CCc1csc(=O)n1C | false | CCCC1CCC(C)C1C | O=c1[nH]ccs1 | 155.222 | 43.461 | 1.1753 | 3 | 0 | 19 | 22 |
NC1=C(C=CS1)N1CCC1 | Nc1sccc1N1CCC1 | false | CC1CCCC1C1CCC1 | c1cc(N2CCC2)cs1 | 154.238 | 45.5614 | 1.5404 | 3 | 1 | 20 | 29.26 |
CC=COCC1=CSN=N1 | CC=COCc1csnn1 | false | CCCCCC1CCCC1 | c1csnn1 | 156.21 | 39.512 | 1.5883 | 4 | 0 | 18 | 35.01 |
CC1CC2CC(N2)S1(=O)=O | CC1CC2CC(N2)S1(=O)=O | true | CC1CC2CC(C2)C1(C)C | O=S1(=O)CCC2CC1N2 | 161.226 | 38.3275 | -0.1186 | 3 | 1 | 21 | 46.17 |
ON1SC(=O)C=C1CC#C | C#CCc1cc(=O)sn1O | false | CCCC1CC(C)CC1C | O=c1cc[nH]s1 | 155.178 | 38.3005 | 0.3228 | 4 | 1 | 15 | 42.23 |
OCC1=NNC(=S)NCC1 | OCC1=NNC(=S)NCC1 | true | CCC1CCCC(C)CC1 | S=C1NCCC=NN1 | 159.214 | 42.8742 | -0.7975 | 3 | 3 | 19 | 56.65 |
OS(=O)(=O)CNCCC=C | C=CCCNCS(=O)(=O)O | false | CCCCCCC(C)(C)C | 165.214 | 39.2323 | -0.0026 | 3 | 2 | 21 | 66.4 | |
CN=C1N=CC(=O)S1(=O)=O | CN=C1N=CC(=O)S1(=O)=O | true | CCC1CCC(C)C1(C)C | N=C1N=CC(=O)S1(=O)=O | 160.154 | 35.7778 | -1.002 | 4 | 0 | 14 | 75.93 |
CNC1=C(N=CS1)[N+]([O-])=O | CNc1scnc1[N+](=O)[O-] | false | CCC1CCCC1C(C)C | c1cscn1 | 159.17 | 38.3151 | 1.093 | 5 | 1 | 15 | 68.06 |
CC1=C2CCC=CC2=CS1 | Cc1scc2c1CCC=C2 | false | CC1CCC2CCCCC12 | C1=Cc2cscc2CC1 | 150.246 | 46.411 | 3.01592 | 1 | 0 | 20 | 0 |
CS(=O)(=O)CC1=CCC=C1 | CS(=O)(=O)CC1=CCC=C1 | true | CC(C)(C)CC1CCCC1 | C1=CCC=C1 | 158.222 | 41.5508 | 0.9173 | 2 | 0 | 20 | 34.14 |
CN1CC1C1=C(Cl)C=CO1 | CN1CC1c1occc1Cl | false | CC1CCCC1C1CC1C | c1coc(C2CN2)c1 | 157.6 | 39.089 | 1.9195 | 2 | 0 | 18 | 16.15 |
C=CC1=C2SC=NC2=CO1 | C=Cc1occ2ncsc12 | false | CCC1CCC2CCCC12 | c1nc2cocc2s1 | 151.19 | 41.977 | 2.5323 | 3 | 0 | 15 | 26.03 |
NC(=S)NN=C(C=C)C=C | C=CC(C=C)=NNC(N)=S | false | CCC(CC)CCC(C)C | 155.226 | 47.7501 | 0.5476 | 2 | 2 | 19 | 50.41 | |
CNC1=CC=C(O)C(Cl)=C1 | CNc1ccc(O)c(Cl)c1 | false | CCC1CCC(C)C(C)C1 | c1ccccc1 | 157.6 | 42.6635 | 2.0873 | 2 | 2 | 18 | 32.26 |
ON=CC12CC1NC(=S)N2 | ON=CC12CC1NC(=S)N2 | true | CCCC12CC(C)CC1C2 | S=C1NC2CC2N1 | 157.198 | 40.2839 | -0.5648 | 3 | 3 | 17 | 56.65 |
CC1=C2C(N)C(O)C2=CS1 | Cc1scc2c1C(N)C2O | false | CC1CCC2C(C)C(C)C12 | c1scc2c1CC2 | 155.222 | 40.9442 | 1.10332 | 3 | 2 | 19 | 46.25 |
COC(=NN)C1=NC=CS1 | COC(=NN)c1nccs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 157.198 | 39.8474 | 0.4098 | 5 | 1 | 17 | 60.5 |
NC1=CN=C2CS(=O)(=O)N12 | Nc1cnc2n1S(=O)(=O)C2 | false | CC1CCC2CC(C)(C)C12 | O=S1(=O)Cc2nccn21 | 159.17 | 34.6612 | -0.8432 | 5 | 1 | 15 | 77.98 |
C=CCCN1SC(=O)N=N1 | C=CCCn1nnc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1nn[nH]s1 | 157.198 | 38.983 | 0.2759 | 5 | 0 | 17 | 47.78 |
NC(CO)C1=CNC(=N)S1 | N=c1[nH]cc(C(N)CO)s1 | false | CCC(C)C1CCC(C)C1 | N=c1[nH]ccs1 | 159.214 | 38.5386 | -0.45223 | 4 | 4 | 19 | 85.89 |
OC1CC(=C)C2=C1C=CS2 | C=C1CC(O)c2ccsc21 | false | CC1CC(C)C2CCCC12 | C=C1CCc2ccsc21 | 152.218 | 42.9298 | 2.1984 | 2 | 1 | 18 | 20.23 |
O=S1(=O)NC=CC1=CC#C | C#CC=C1C=CNS1(=O)=O | false | CCCC1CCCC1(C)C | C=C1C=CNS1(=O)=O | 155.178 | 38.1115 | -0.0498 | 2 | 1 | 15 | 46.17 |
CC1C(N)S(=O)(=O)N1N=C | C=NN1C(C)C(N)S1(=O)=O | false | CCC1C(C)C(C)C1(C)C | O=S1(=O)CCN1 | 163.202 | 37.7452 | -1.0793 | 4 | 1 | 19 | 75.76 |
CC(=CC#C)S(=O)(=O)NO | C#CC=C(C)S(=O)(=O)NO | false | CCCC(C)C(C)(C)CC | 161.182 | 36.432 | -0.168 | 3 | 2 | 17 | 66.4 | |
CCOC1=C(N)NC(=N)S1 | CCOc1sc(=N)[nH]c1N | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 159.214 | 40.1058 | 0.53657 | 4 | 3 | 19 | 74.89 |
CON1SC(=CC1=O)C#C | C#Cc1cc(=O)n(OC)s1 | false | CCC1CC(C)C(CC)C1 | O=c1ccs[nH]1 | 155.178 | 39.018 | -0.0505 | 4 | 0 | 15 | 31.23 |
COCCS(=O)(=O)OC=C | C=COS(=O)(=O)CCOC | false | CCCCC(C)(C)CCC | 166.198 | 36.9448 | 0.1227 | 4 | 0 | 20 | 52.6 | |
CC1=CN(C=CC1)C(N)=S | CC1=CN(C(N)=S)C=CC1 | false | CC1CCCC(C(C)C)C1 | C1=CNC=CC1 | 154.238 | 46.1384 | 1.3532 | 1 | 1 | 20 | 29.26 |
CC1OCC2NC2S1(=O)=O | CC1OCC2NC2S1(=O)=O | true | CC1CCC2CC2C1(C)C | O=S1(=O)COCC2NC21 | 163.198 | 35.0455 | -0.9247 | 4 | 1 | 19 | 65.31 |
NC1CC11CNS(=O)(=O)O1 | NC1CC12CNS(=O)(=O)O2 | false | CC1CC12CCC(C)(C)C2 | O=S1(=O)NCC2(CC2)O1 | 164.186 | 33.3309 | -1.6792 | 4 | 2 | 18 | 81.42 |
COC1=CSC2=C1NN=C2 | COc1csc2cn[nH]c12 | false | CCC1CCC2CCCC12 | c1cc2[nH]ncc2s1 | 154.194 | 40.5227 | 1.633 | 3 | 1 | 16 | 37.91 |
CC(NC(C)=O)S(N)(=O)=O | CC(=O)NC(C)S(N)(=O)=O | false | CC(C)CC(C)C(C)(C)C | 166.202 | 36.3859 | -1.243 | 3 | 2 | 20 | 89.26 | |
CC1C(=C)C2OC2S1(=O)=O | C=C1C2OC2S(=O)(=O)C1C | false | CC1C2CC2C(C)(C)C1C | C=C1CS(=O)(=O)C2OC12 | 160.194 | 36.1828 | 0.0844 | 3 | 0 | 18 | 46.67 |
CCC(O)=CC1=CC=CS1 | CCC(O)=Cc1cccs1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 154.234 | 45.2158 | 3.057 | 2 | 1 | 20 | 20.23 |
COC1=C(SN=N1)N(C)C | COc1nnsc1N(C)C | false | CCC1CCCC1C(C)C | c1csnn1 | 159.214 | 40.788 | 0.6127 | 5 | 0 | 19 | 38.25 |
C=CCCCC1=CSC=N1 | C=CCCCc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 153.25 | 45.249 | 2.6518 | 2 | 0 | 21 | 12.89 |
OC1C2CNC2CS1(=O)=O | O=S1(=O)CC2NCC2C1O | false | CC1C2CCC2CC1(C)C | O=S1(=O)CC2CNC2C1 | 163.198 | 35.0743 | -1.6788 | 4 | 2 | 19 | 66.4 |
O=S1(=O)CCC11CC=NO1 | O=S1(=O)CCC12CC=NO2 | false | CC1(C)CCC12CCCC2 | O=S1(=O)CCC12CC=NO2 | 161.182 | 35.3288 | -0.0927 | 4 | 0 | 17 | 55.73 |
NC1=NN=C(S1)C(=C)CO | C=C(CO)c1nnc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1nncs1 | 157.198 | 40.4412 | 0.1258 | 5 | 2 | 17 | 72.03 |
ClC1=C(OC=C1C#N)C=C | C=Cc1occ(C#N)c1Cl | false | CCC1CCC(CC)C1C | c1ccoc1 | 153.568 | 38.524 | 2.44768 | 2 | 0 | 14 | 36.93 |
CONS(=O)(=O)C#CCN | CONS(=O)(=O)C#CCN | true | CCCCC(C)(C)CCC | 164.186 | 35.8949 | -1.6132 | 4 | 2 | 18 | 81.42 | |
CN1C(N)=CC(Cl)=C1C#N | Cn1c(N)cc(Cl)c1C#N | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 155.588 | 39.5504 | 1.13238 | 3 | 1 | 16 | 54.74 |
CCC(CN)N(C)C(N)=S | CCC(CN)N(C)C(N)=S | true | CCC(CC)C(C)C(C)C | 161.274 | 47.6818 | -0.1009 | 2 | 2 | 25 | 55.28 | |
O=S1(=O)CCC2(CNC2)C1 | O=S1(=O)CCC2(CNC2)C1 | true | CC1(C)CCC2(CCC2)C1 | O=S1(=O)CCC2(CNC2)C1 | 161.226 | 38.5735 | -0.6055 | 3 | 1 | 21 | 46.17 |
C=C1CNN(C=O)C(=S)N1 | C=C1CNN(C=O)C(=S)N1 | true | CCC1CCC(C)CC1C | C=C1CNNC(=S)N1 | 157.198 | 40.7794 | -0.6488 | 3 | 2 | 17 | 44.37 |
CC1C=COCCS1(=O)=O | CC1C=COCCS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CC=COCC1 | 162.21 | 38.3408 | 0.3336 | 3 | 0 | 20 | 43.37 |
S=C1NC=CC=C(N1)C#C | C#CC1=CC=CNC(=S)N1 | false | CCC1CCCCC(C)C1 | S=C1NC=CC=CN1 | 150.206 | 44.9254 | 0.4949 | 1 | 2 | 16 | 24.06 |
CC(C)=COC1=CN=CS1 | CC(C)=COc1cncs1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 155.222 | 42.173 | 2.4456 | 3 | 0 | 19 | 22.12 |
CC(=O)C1=C(SN=C1)C=C | C=Cc1sncc1C(C)=O | false | CCC1CCCC1C(C)C | c1cnsc1 | 153.206 | 42.2095 | 1.9887 | 3 | 0 | 17 | 29.96 |
ON=CCNC1=CSC=C1 | ON=CCNc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 156.21 | 43.0872 | 1.62 | 4 | 2 | 18 | 44.62 |
NC1=NSC2=C1C(=O)NC2 | Nc1nsc2c1C(=O)NC2 | false | CC1CCC2CCC(C)C12 | O=C1NCc2sncc21 | 155.182 | 37.6966 | -0.0313 | 4 | 2 | 15 | 68.01 |
CCN1C=C(Cl)C(N)=C1N | CCn1cc(Cl)c(N)c1N | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 159.62 | 43.9408 | 1.3258 | 3 | 2 | 20 | 56.97 |
NC1=CSN(CC=O)C1=N | N=c1c(N)csn1CC=O | false | CCCC1CCC(C)C1C | N=c1ccs[nH]1 | 157.198 | 38.6401 | -0.18983 | 5 | 2 | 17 | 71.87 |
CC1(CNS(=O)(=O)C1)C#N | CC1(C#N)CNS(=O)(=O)C1 | false | CCC1(C)CCC(C)(C)C1 | O=S1(=O)CCCN1 | 160.198 | 35.5095 | -0.55072 | 3 | 1 | 18 | 69.96 |
CC1OC(C1C)S(N)(=O)=O | CC1OC(S(N)(=O)=O)C1C | false | CC1CC(C(C)(C)C)C1C | C1COC1 | 165.214 | 36.6062 | -0.3442 | 3 | 1 | 21 | 69.39 |
CC1=C(N)C=C(S1)N1CC1 | Cc1sc(N2CC2)cc1N | false | CC1CC(C2CC2)CC1C | c1csc(N2CC2)c1 | 154.238 | 45.6814 | 1.45872 | 3 | 1 | 20 | 29.03 |
CC1C2CN2C2=NSN=C12 | CC1c2nsnc2N2CC12 | false | CC1C2CCCC2C2CC12 | C1c2nsnc2N2CC12 | 153.21 | 39.458 | 0.8438 | 4 | 0 | 17 | 28.79 |
OC1=C(Cl)C(=N)C=CC=C1 | N=c1ccccc(O)c1Cl | false | CC1CCCCC(C)C1C | N=c1cccccc1 | 155.584 | 38.9715 | 1.52507 | 2 | 2 | 16 | 44.08 |
COC1=CSC=C1N(C)C | COc1cscc1N(C)C | false | CCC1CCCC1C(C)C | c1ccsc1 | 157.238 | 45.198 | 1.8227 | 3 | 0 | 21 | 12.47 |
O=S1(=O)OCC2CCC1N2 | O=S1(=O)OCC2CCC1N2 | true | CC1(C)CCC2CCC1C2 | O=S1(=O)OCC2CCC1N2 | 163.198 | 34.8175 | -0.5755 | 4 | 1 | 19 | 55.4 |
OC(CC#C)S(=O)(=O)C=O | C#CCC(O)S(=O)(=O)C=O | false | CCCC(C)C(C)(C)CC | 162.166 | 35.1271 | -1.0669 | 4 | 1 | 16 | 71.44 | |
CC(C)N1C(=N)SC=C1C | Cc1csc(=N)n1C(C)C | false | CC(C)C1C(C)CCC1C | N=c1[nH]ccs1 | 156.254 | 43.2857 | 1.91839 | 3 | 1 | 22 | 28.78 |
NCCONS(=O)(=O)C=C | C=CS(=O)(=O)NOCCN | false | CCCCCC(C)(C)CC | 166.202 | 37.2589 | -1.0604 | 4 | 2 | 20 | 81.42 | |
NC1CC11CS(=O)(=O)NO1 | NC1CC12CS(=O)(=O)NO2 | false | CC1CC12CCC(C)(C)C2 | O=S1(=O)CC2(CC2)ON1 | 164.186 | 33.3309 | -1.6792 | 4 | 2 | 18 | 81.42 |
CC1OCS(=O)(=O)C2NC12 | CC1OCS(=O)(=O)C2NC12 | true | CC1CCC(C)(C)C2CC12 | O=S1(=O)COCC2NC21 | 163.198 | 35.0455 | -0.9247 | 4 | 1 | 19 | 65.31 |
NCCC=CC1=NSN=C1 | NCCC=Cc1cnsn1 | false | CCCCCC1CCCC1 | c1cnsn1 | 155.226 | 42.6144 | 0.9001 | 4 | 1 | 19 | 51.8 |
CC1=C(C)C(Cl)=C(CN)N1 | Cc1[nH]c(CN)c(Cl)c1C | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 158.632 | 43.1681 | 1.74364 | 1 | 2 | 21 | 41.81 |
CCNC(=S)NN(C)C=O | CCNC(=S)NN(C)C=O | true | CCCC(C)CC(C)CC | 161.23 | 43.2374 | -0.5264 | 2 | 2 | 21 | 44.37 | |
CC1(N)CCOS(=O)(=O)C1 | CC1(N)CCOS(=O)(=O)C1 | true | CC1(C)CCCC(C)(C)C1 | O=S1(=O)CCCCO1 | 165.214 | 36.9482 | -0.5461 | 4 | 1 | 21 | 69.39 |
NC1=C2NSC(=O)N2C=C1 | Nc1ccn2c(=O)s[nH]c12 | false | CC1CCC2C(C)CCC12 | O=c1s[nH]c2cccn12 | 155.182 | 40.3071 | 0.2713 | 4 | 2 | 15 | 63.29 |
CC1=CCNN1S(C)(=O)=O | CC1=CCNN1S(C)(=O)=O | true | CC1CCCC1C(C)(C)C | C1=CNNC1 | 162.214 | 38.4425 | -0.33 | 3 | 1 | 20 | 49.41 |
CC1(C)NS(=O)(=O)C1(C)C | CC1(C)NS(=O)(=O)C1(C)C | true | CC1(C)CC(C)(C)C1(C)C | O=S1(=O)CCN1 | 163.242 | 40.2135 | 0.4766 | 2 | 1 | 23 | 46.17 |
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