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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NCC=C1OC=NS1(=O)=O | NCC=C1OC=NS1(=O)=O | true | CCCC1CCCC1(C)C | C=C1OC=NS1(=O)=O | 162.17 | 35.6342 | -0.8252 | 4 | 1 | 16 | 81.75 |
C=CC1=CCOS(=O)(=O)O1 | C=CC1=CCOS(=O)(=O)O1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)OC=CCO1 | 162.166 | 34.2368 | 0.3479 | 4 | 0 | 16 | 52.6 |
NC=CS(=O)(=O)C1CCC1 | NC=CS(=O)(=O)C1CCC1 | true | CCCC(C)(C)C1CCC1 | C1CCC1 | 161.226 | 39.8862 | 0.3836 | 3 | 1 | 21 | 60.16 |
CN1C(O)=CC2=C1N=CS2 | Cn1c(O)cc2scnc21 | false | CC1CC2CCCC2C1C | c1cc2scnc2[nH]1 | 154.194 | 40.2558 | 1.3404 | 4 | 1 | 16 | 38.05 |
NCCC1=CS(=O)(=O)NC1 | NCCC1=CS(=O)(=O)NC1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)C=CCN1 | 162.214 | 38.6769 | -0.8479 | 3 | 2 | 20 | 72.19 |
CC1C2NS(=O)(=O)C1C=C2 | CC1C2C=CC1S(=O)(=O)N2 | false | CC1C2CCC1C(C)(C)C2 | O=S1(=O)NC2C=CC1C2 | 159.21 | 37.9355 | -0.1375 | 2 | 1 | 19 | 46.17 |
CCC1CCS(=O)(=O)C1C | CCC1CCS(=O)(=O)C1C | true | CCC1CCC(C)(C)C1C | O=S1(=O)CCCC1 | 162.254 | 41.6468 | 1.2196 | 2 | 0 | 24 | 34.14 |
CCN1N(C)C(=N)SC1=O | CCn1c(=O)sc(=N)n1C | false | CCC1C(C)CC(C)C1C | N=c1[nH][nH]c(=O)s1 | 159.214 | 39.0787 | -0.25233 | 5 | 1 | 19 | 50.78 |
CCNN(CC#C)C(N)=S | C#CCN(NCC)C(N)=S | false | CCCC(CCC)C(C)C | 157.242 | 46.0011 | -0.3103 | 2 | 2 | 21 | 41.29 | |
CNC1=C(C=NN)C=CS1 | CNc1sccc1C=NN | false | CCCC1CCCC1CC | c1ccsc1 | 155.226 | 45.6471 | 1.0824 | 4 | 2 | 19 | 50.41 |
CC1N(C)C2=CSC(C)=C12 | Cc1scc2c1C(C)N2C | false | CC1CCC2C(C)C(C)C12 | c1scc2c1CN2 | 153.25 | 45.874 | 2.56732 | 2 | 0 | 21 | 3.24 |
CN=C1SC=C2C=CON12 | CN=c1scc2ccon12 | false | CCC1CCC2CCCC12 | N=c1scc2ccon12 | 154.194 | 39.027 | 1.1243 | 4 | 0 | 16 | 29.91 |
CC12CS(=O)(=O)C1CCN2 | CC12CS(=O)(=O)C1CCN2 | true | CC1(C)CC2(C)CCCC12 | O=S1(=O)CC2NCCC21 | 161.226 | 38.5995 | -0.4646 | 3 | 1 | 21 | 46.17 |
CNCC(C)C1=CC=NS1 | CNCC(C)c1ccns1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 156.254 | 44.4557 | 1.466 | 3 | 1 | 22 | 24.92 |
NN1CC=CCNS1(=O)=O | NN1CC=CCNS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)NCC=CCN1 | 163.202 | 36.9559 | -1.4337 | 3 | 2 | 19 | 75.43 |
CC1=CCN=CNC(=S)N1 | CC1=CCN=CNC(=S)N1 | true | CC1CCCCCC(C)C1 | S=C1NC=CCN=CN1 | 155.226 | 45.9854 | 0.3962 | 2 | 2 | 19 | 36.42 |
CN=C1CNS(=O)(=O)N1C | CN=C1CNS(=O)(=O)N1C | true | CCC1CCC(C)(C)C1C | N=C1CNS(=O)(=O)N1 | 163.202 | 38.0445 | -1.2055 | 3 | 1 | 19 | 61.77 |
CCN(C)C1=C(Cl)C=NS1 | CCN(C)c1sncc1Cl | false | CCC(C)C1CCCC1C | c1cnsc1 | 176.672 | 46.068 | 2.2526 | 3 | 0 | 19 | 16.13 |
CCCC1=NSC(O)=C1C | CCCc1nsc(O)c1C | false | CCCC1CCC(C)C1C | c1cnsc1 | 157.238 | 42.5108 | 2.10962 | 3 | 1 | 21 | 33.12 |
CNS(=O)(=O)C(C)(C)C#C | C#CC(C)(C)S(=O)(=O)NC | false | CCC(C)(C)C(C)(C)CC | 161.226 | 40.8915 | -0.0526 | 2 | 1 | 21 | 46.17 | |
CN=C1C=CC(Cl)=CN1C | CN=c1ccc(Cl)cn1C | false | CCC1CCC(C)CC1C | N=c1cccc[nH]1 | 156.616 | 41.91 | 1.209 | 2 | 0 | 19 | 17.29 |
CC=CCC1=C(C)SN=C1 | CC=CCc1cnsc1C | false | CCCCC1CCCC1C | c1cnsc1 | 153.25 | 45.369 | 2.57012 | 2 | 0 | 21 | 12.89 |
CCC1COC2=CSC=C12 | CCC1COc2cscc21 | false | CCC1CCC2CCCC12 | c1scc2c1CCO2 | 154.234 | 42.846 | 2.6341 | 2 | 0 | 20 | 9.23 |
CC1=NSN(CCN)C1=O | Cc1nsn(CCN)c1=O | false | CCCC1CCC(C)C1C | O=c1cns[nH]1 | 159.214 | 40.1654 | -0.42808 | 5 | 1 | 19 | 60.91 |
CC(N)=CC1=NOC=C1Cl | CC(N)=Cc1nocc1Cl | false | CC(C)CC1CCCC1C | c1cnoc1 | 158.588 | 39.3514 | 1.6475 | 3 | 1 | 17 | 52.05 |
CN(CC#N)C(=S)NN=C | C=NNC(=S)N(C)CC#N | false | CCCC(C)C(C)CCC | 156.214 | 43.5257 | -0.06812 | 3 | 1 | 18 | 51.42 | |
O=S(=O)(C1CNC1)N1CC1 | O=S(=O)(C1CNC1)N1CC1 | true | CC(C)(C1CCC1)C1CC1 | O=S(=O)(C1CNC1)N1CC1 | 162.214 | 37.1505 | -1.3964 | 3 | 1 | 20 | 49.18 |
CC1=C(Cl)C(N)=CN1C=N | Cc1c(Cl)c(N)cn1C=N | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 157.604 | 42.7731 | 1.48729 | 3 | 2 | 18 | 54.8 |
CC(CCN)=CNC(N)=S | CC(=CNC(N)=S)CCN | false | CCCC(C)CCC(C)C | 159.258 | 47.3495 | 0.0722 | 2 | 3 | 23 | 64.07 | |
CC1CC(OS1(=O)=O)C=C | C=CC1CC(C)S(=O)(=O)O1 | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CCCO1 | 162.21 | 38.0688 | 0.6796 | 3 | 0 | 20 | 43.37 |
C1NNC=CC2=C1SN=C2 | C1=Cc2cnsc2CNN1 | false | C1CCC2CCCC2CC1 | C1=Cc2cnsc2CNN1 | 153.21 | 41.1234 | 0.7216 | 4 | 2 | 17 | 36.95 |
CC1=NC=C(S1)C(N)C#C | C#CC(N)c1cnc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 152.222 | 42.6124 | 1.08452 | 3 | 1 | 18 | 38.91 |
C=CC1=C2C=CSN2N=N1 | C=Cc1nnn2sccc12 | false | CCC1CCC2CCCC12 | c1cc2cnnn2s1 | 151.194 | 40.955 | 1.4338 | 4 | 0 | 15 | 30.19 |
NC(=S)N1C2CC(O)CC12 | NC(=S)N1C2CC(O)CC21 | false | CC1CC2C(C1)C2C(C)C | C1CC2NC2C1 | 158.226 | 41.4412 | -0.5625 | 2 | 2 | 20 | 49.26 |
CCN(C)C1=C(O)N=CS1 | CCN(C)c1scnc1O | false | CCC(C)C1CCCC1C | c1cscn1 | 158.226 | 42.7228 | 1.3048 | 4 | 1 | 20 | 36.36 |
CC1=NC(=NS1)C1COC1 | Cc1nc(C2COC2)ns1 | false | CC1CCC(C2CCC2)C1 | c1nc(C2COC2)ns1 | 156.21 | 38.206 | 0.96032 | 4 | 0 | 18 | 35.01 |
O=C1CN(C1)C1=CSN=N1 | O=C1CN(c2csnn2)C1 | false | CC1CC(C2CCCC2)C1 | O=C1CN(c2csnn2)C1 | 155.182 | 37.129 | -0.0728 | 5 | 0 | 15 | 46.09 |
CC1CCC2(CN2)S1(=O)=O | CC1CCC2(CN2)S1(=O)=O | true | CC1CCC2(CC2)C1(C)C | O=S1(=O)CCCC12CN2 | 161.226 | 38.3495 | -0.117 | 3 | 1 | 21 | 56.08 |
COC1=NC2=C(NCC2)S1 | COc1nc2c(s1)NCC2 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)NCC2 | 156.21 | 40.8597 | 1.1197 | 4 | 1 | 18 | 34.15 |
NC=C1C2NC2CS1(=O)=O | NC=C1C2NC2CS1(=O)=O | true | CCC1C2CC2CC1(C)C | C=C1C2NC2CS1(=O)=O | 160.198 | 36.7689 | -1.4447 | 4 | 2 | 18 | 82.1 |
CN1NC(=S)NCC1C=C | C=CC1CNC(=S)NN1C | false | CCC1CCC(C)CC1C | S=C1NCCNN1 | 157.242 | 45.4844 | -0.1345 | 2 | 2 | 21 | 27.3 |
CC(=COS(C)(=O)=O)C#C | C#CC(C)=COS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 160.194 | 38.5188 | 0.4996 | 3 | 0 | 18 | 43.37 | |
CC1=NC2=C(OCCN2)S1 | Cc1nc2c(s1)OCCN2 | false | CC1CC2CCCCC2C1 | c1nc2c(s1)OCCN2 | 156.21 | 40.8357 | 1.25582 | 4 | 1 | 18 | 34.15 |
CC=COC1=CNC(=N)S1 | CC=COc1c[nH]c(=N)s1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 156.21 | 39.9664 | 1.46807 | 3 | 2 | 18 | 48.87 |
NC1=NC2=C(S1)C=NOC2 | Nc1nc2c(s1)C=NOC2 | false | CC1CC2CCCCC2C1 | C1=NOCc2ncsc21 | 155.182 | 38.9094 | 0.5894 | 5 | 1 | 15 | 60.5 |
CNC(C=C)C1=NC=NS1 | C=CC(NC)c1ncns1 | false | CCC(CC)C1CCCC1 | c1ncsn1 | 155.226 | 41.9067 | 0.9846 | 4 | 1 | 19 | 37.81 |
CNC1(C)CC1S(O)(=O)=O | CNC1(C)CC1S(=O)(=O)O | false | CCC1(C)CC1C(C)(C)C | C1CC1 | 165.214 | 37.4183 | -0.3754 | 3 | 2 | 21 | 66.4 |
CN=C(N(C)C)S(N)(=O)=O | CN=C(N(C)C)S(N)(=O)=O | true | CCC(C(C)C)C(C)(C)C | 165.218 | 40.1532 | -1.1777 | 3 | 1 | 21 | 75.76 | |
CC1CC(O)CNC(=S)N1 | CC1CC(O)CNC(=S)N1 | true | CC1CCC(C)CC(C)C1 | S=C1NCCCCN1 | 160.242 | 43.8222 | -0.3964 | 2 | 3 | 22 | 44.29 |
NCC1NS(=O)(=O)C1C=C | C=CC1C(CN)NS1(=O)=O | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCN1 | 162.214 | 38.8829 | -1.1987 | 3 | 2 | 20 | 72.19 |
COC=C1CCOS1(=O)=O | COC=C1CCOS1(=O)=O | true | CCCC1CCCC1(C)C | C=C1CCOS1(=O)=O | 164.182 | 34.5808 | 0.2243 | 4 | 0 | 18 | 52.6 |
CC1(NCS1(=O)=O)C(N)=O | CC1(C(N)=O)NCS1(=O)=O | false | CC(C)C1(C)CCC1(C)C | O=S1(=O)CNC1 | 164.186 | 34.5219 | -1.8366 | 4 | 2 | 18 | 89.26 |
CC12CC1CCS(=O)(=O)N2 | CC12CC1CCS(=O)(=O)N2 | true | CC1(C)CCC2CC2(C)C1 | O=S1(=O)CCC2CC2N1 | 161.226 | 38.0515 | 0.0881 | 2 | 1 | 21 | 46.17 |
NC=CS(=O)(=O)NN1CC1 | NC=CS(=O)(=O)NN1CC1 | true | CCCC(C)(C)CC1CC1 | C1CN1 | 163.202 | 36.9559 | -1.4337 | 4 | 2 | 19 | 75.2 |
CCN1N=C(C)C(Cl)=C1C | CCn1nc(C)c(Cl)c1C | false | CCC1CC(C)C(C)C1C | c1cn[nH]c1 | 158.632 | 42.385 | 2.17324 | 2 | 0 | 21 | 17.82 |
CC(CO)N(C)S(N)(=O)=O | CC(CO)N(C)S(N)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 168.218 | 37.418 | -1.4975 | 3 | 2 | 22 | 83.63 | |
NC1=CC=C(S1)C1CCN1 | Nc1ccc(C2CCN2)s1 | false | CC1CCC(C2CCC2)C1 | c1csc(C2CCN2)c1 | 154.238 | 44.0921 | 1.3647 | 3 | 2 | 20 | 38.05 |
CC(=C)CS(=O)(=O)CC#C | C#CCS(=O)(=O)CC(=C)C | false | CCCC(C)(C)CC(C)C | 158.222 | 42.3008 | 0.6105 | 2 | 0 | 20 | 34.14 | |
CC1(CO1)S(=O)(=O)OC=C | C=COS(=O)(=O)C1(C)CO1 | false | CCCC(C)(C)C1(C)CC1 | C1CO1 | 164.182 | 34.5588 | 0.2227 | 4 | 0 | 18 | 55.9 |
C=CCC1=CCCS1(=O)=O | C=CCC1=CCCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CCC1 | 158.222 | 41.3008 | 1.2649 | 2 | 0 | 20 | 34.14 |
CNC1=C(Cl)C=C(N)N1C | CNc1c(Cl)cc(N)n1C | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 159.62 | 44.3821 | 1.3024 | 3 | 2 | 20 | 42.98 |
CC1C2C1N(O)C(=S)N2N | CC1C2C1N(O)C(=S)N2N | true | CC1C(C)C2C(C)C2C1C | S=C1NC2CC2N1 | 159.214 | 38.9899 | -0.4613 | 3 | 2 | 19 | 52.73 |
CC1=C(N)SC=C1C=NN | Cc1c(C=NN)csc1N | false | CCCC1CCC(C)C1C | c1ccsc1 | 155.226 | 45.2498 | 0.93132 | 4 | 2 | 19 | 64.4 |
C=C1CC2=C(CO1)SN=N2 | C=C1Cc2nnsc2CO1 | false | CC1CCC2CCCC2C1 | C=C1Cc2nnsc2CO1 | 154.194 | 37.542 | 1.1245 | 4 | 0 | 16 | 35.01 |
CN(C)C(=N)C1=CSC=N1 | CN(C)C(=N)c1cscn1 | false | CC(C)C(C)C1CCCC1 | c1cscn1 | 155.226 | 42.6297 | 1.03007 | 3 | 1 | 19 | 39.98 |
CC1=C(SC(O)=C1N)C#N | Cc1c(C#N)sc(O)c1N | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 154.194 | 39.8482 | 1.216 | 4 | 2 | 16 | 70.04 |
OC(=O)S(=O)(=O)CCC#C | C#CCCS(=O)(=O)C(=O)O | false | CCCCC(C)(C)C(C)C | 162.166 | 35.2616 | 0.1025 | 3 | 1 | 16 | 71.44 | |
CNCS(=O)(=O)C1(C)CN1 | CNCS(=O)(=O)C1(C)CN1 | true | CCCC(C)(C)C1(C)CC1 | C1CN1 | 164.23 | 39.2542 | -1.1025 | 4 | 2 | 22 | 68.11 |
NC(C1CCN1)S(N)(=O)=O | NC(C1CCN1)S(N)(=O)=O | true | CC(C1CCC1)C(C)(C)C | C1CNC1 | 165.218 | 37.4903 | -2.0784 | 4 | 3 | 21 | 98.21 |
CNC(=N)CC1=NC=CS1 | CNC(=N)Cc1nccs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 155.226 | 42.6044 | 0.88227 | 3 | 2 | 19 | 48.77 |
CC1=C(CO)S(=O)(=O)C=C1 | CC1=C(CO)S(=O)(=O)C=C1 | true | CCC1C(C)CCC1(C)C | O=S1(=O)C=CC=C1 | 160.194 | 37.8456 | 0.1948 | 3 | 1 | 18 | 54.37 |
CCC1CS(=O)(=O)OC1C | CCC1CS(=O)(=O)OC1C | true | CCC1CC(C)(C)CC1C | O=S1(=O)CCCO1 | 164.226 | 38.1148 | 0.7611 | 3 | 0 | 22 | 43.37 |
C=CC1=C(NC=O)SC=N1 | C=Cc1ncsc1NC=O | false | CCCC1CCCC1CC | c1cscn1 | 154.194 | 41.8917 | 1.3544 | 3 | 1 | 16 | 41.99 |
CC#CC1=C(O)N=C(C)S1 | CC#Cc1sc(C)nc1O | false | CCCC1CC(C)CC1C | c1cscn1 | 153.206 | 41.0678 | 1.52852 | 3 | 1 | 17 | 33.12 |
CC(C)=CC1CCS1(=O)=O | CC(C)=CC1CCS1(=O)=O | true | CC(C)CC1CCC1(C)C | O=S1(=O)CCC1 | 160.238 | 41.6228 | 1.1397 | 2 | 0 | 22 | 34.14 |
CNC1=C2OC=NC2=NS1 | CNc1snc2ncoc12 | false | CCC1CCC2CCCC12 | c1nc2nscc2o1 | 155.182 | 39.2277 | 1.326 | 5 | 1 | 15 | 50.95 |
CCCC1=NSC(=N)N1C | CCCc1nsc(=N)n1C | false | CCCC1CCC(C)C1C | N=c1[nH]cns1 | 157.242 | 40.9347 | 0.91357 | 4 | 1 | 21 | 41.67 |
C#CC1CC2=C(N1)N=CS2 | C#CC1Cc2scnc2N1 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)CCN2 | 150.206 | 42.0617 | 1.1129 | 3 | 1 | 16 | 24.92 |
CC1(O)CC2=C(C1)N=CS2 | CC1(O)Cc2ncsc2C1 | false | CC1(C)CC2CCCC2C1 | c1nc2c(s1)CCC2 | 155.222 | 40.1458 | 0.9927 | 3 | 1 | 19 | 33.12 |
O=S1(=O)OC(C#C)C2OC12 | C#CC1OS(=O)(=O)C2OC12 | false | CCC1CC(C)(C)C2CC12 | O=S1(=O)OCC2OC21 | 160.15 | 31.2868 | -0.9269 | 4 | 0 | 14 | 55.9 |
CC1OC=CC2=C1C=CS2 | CC1OC=Cc2sccc21 | false | CC1CCCC2CCCC12 | C1=Cc2sccc2CO1 | 152.218 | 42.853 | 2.81 | 2 | 0 | 18 | 9.23 |
C#CC1=CSC2=C1NN=N2 | C#Cc1csc2nn[nH]c12 | false | CCC1CCC2CCCC12 | c1cc2[nH]nnc2s1 | 149.178 | 39.7007 | 1.0007 | 3 | 1 | 13 | 41.57 |
CC1=C(Cl)C=NC(N)=C1O | Cc1c(Cl)cnc(N)c1O | false | CC1CCC(C)C(C)C1C | c1ccncc1 | 158.588 | 40.0612 | 1.33122 | 3 | 2 | 17 | 59.14 |
ClC1=C(NCC#C)SC=C1 | C#CCNc1sccc1Cl | false | CCCCC1CCCC1C | c1ccsc1 | 171.652 | 46.6517 | 2.4466 | 2 | 1 | 16 | 12.03 |
NC1=C(O)SC=C1[N+]([O-])=O | Nc1c([N+](=O)[O-])csc1O | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 160.154 | 37.0506 | 0.9441 | 5 | 2 | 14 | 89.39 |
CNC1CC1(C)S(O)(=O)=O | CNC1CC1(C)S(=O)(=O)O | false | CCC1CC1(C)C(C)(C)C | C1CC1 | 165.214 | 37.4183 | -0.3754 | 3 | 2 | 21 | 66.4 |
CC1=NC=C(S1)C1CCN1 | Cc1ncc(C2CCN2)s1 | false | CC1CCC(C2CCC2)C1 | c1ncc(C2CCN2)s1 | 154.238 | 42.2117 | 1.48592 | 3 | 1 | 20 | 24.92 |
CC(C=C)C1=CNC(=N)S1 | C=CC(C)c1c[nH]c(=N)s1 | false | CCC(C)C1CCC(C)C1 | N=c1[nH]ccs1 | 154.238 | 43.1364 | 1.84517 | 2 | 2 | 20 | 39.64 |
CCC1=C2NC(C)C2=NS1 | CCc1snc2c1NC2C | false | CCC1CCC2C(C)CC12 | c1snc2c1NC2 | 154.238 | 43.5297 | 2.192 | 3 | 1 | 20 | 24.92 |
CC(C)(O)CS(=O)(=O)NN | CC(C)(O)CS(=O)(=O)NN | true | CCC(C)(C)CC(C)(C)C | 168.218 | 37.4077 | -1.4496 | 4 | 3 | 22 | 92.42 | |
CC1=CC(Cl)=CN1CCN | Cc1cc(Cl)cn1CCN | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 158.632 | 43.2334 | 1.40862 | 2 | 1 | 21 | 30.95 |
O=CCCNC1=NC=CS1 | O=CCCNc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 156.21 | 41.2847 | 1.144 | 4 | 1 | 18 | 41.99 |
CC(C)C1C=CNS1(=O)=O | CC(C)C1C=CNS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)CC=CN1 | 161.226 | 39.8215 | 0.4577 | 2 | 1 | 21 | 46.17 |
CC1=NC=C(CON=C)S1 | C=NOCc1cnc(C)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 156.21 | 41.189 | 1.58372 | 4 | 0 | 18 | 34.48 |
CCNS(=O)(=O)C1CCN1 | CCNS(=O)(=O)C1CCN1 | true | CCCC(C)(C)C1CCC1 | C1CNC1 | 164.23 | 39.0042 | -0.7549 | 3 | 2 | 22 | 58.2 |
CC(N)C1=CC(=O)SN1C | CC(N)c1cc(=O)sn1C | false | CC1CC(C)C(C(C)C)C1 | O=c1cc[nH]s1 | 158.226 | 42.1624 | 0.4665 | 4 | 1 | 20 | 48.02 |
OC1C2CC2COS1(=O)=O | O=S1(=O)OCC2CC2C1O | false | CC1C2CC2CCC1(C)C | O=S1(=O)CC2CC2CO1 | 164.182 | 32.4756 | -0.6991 | 4 | 1 | 18 | 63.6 |
NC1CN(CC1=C)C(N)=S | C=C1CN(C(N)=S)CC1N | false | CC(C)C1CC(C)C(C)C1 | C=C1CCNC1 | 157.242 | 45.4738 | -0.5709 | 2 | 2 | 21 | 55.28 |
C=CNC(=S)NNCC#C | C#CCNNC(=S)NC=C | false | CCCCCC(C)CCC | 155.226 | 45.9021 | -0.2682 | 2 | 3 | 19 | 36.09 | |
CNC1=CS(=O)(=O)CCN1 | CNC1=CS(=O)(=O)CCN1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CNCC1 | 162.214 | 38.9322 | -0.9773 | 4 | 2 | 20 | 58.2 |
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