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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCOC(C)S(=O)(=O)CO | CCOC(C)S(=O)(=O)CO | true | CCCC(C)C(C)(C)CC | 168.214 | 37.0936 | -0.2665 | 4 | 1 | 22 | 63.6 | |
OC12CC(C1)S(=O)(=O)C2=O | O=C1C2(O)CC(C2)S1(=O)=O | false | CC1C2(C)CC(C2)C1(C)C | O=C1C2CC(C2)S1(=O)=O | 162.166 | 31.8986 | -1.1651 | 4 | 1 | 16 | 71.44 |
CC(C=O)C1=C(Cl)C=NS1 | CC(C=O)c1sncc1Cl | false | CCC(C)C1CCCC1C | c1cnsc1 | 175.64 | 41.603 | 2.0989 | 3 | 0 | 16 | 29.96 |
ON=C1SNC=C1[N+]([O-])=O | O=[N+]([O-])c1c[nH]sc1=NO | false | CCC1CCCC1C(C)C | N=c1cc[nH]s1 | 161.142 | 32.6736 | 0.2743 | 5 | 2 | 13 | 91.52 |
CC#CS(=O)(=O)C1CC1C | CC#CS(=O)(=O)C1CC1C | true | CCCC(C)(C)C1CC1C | C1CC1 | 158.222 | 39.9388 | 0.7904 | 2 | 0 | 20 | 34.14 |
S=C1NCC2C(CN12)C#N | N#CC1CN2C(=S)NCC12 | false | CCC1CC2C(C)CCC12 | S=C1NCC2CCN12 | 153.21 | 40.1977 | -0.30152 | 2 | 1 | 17 | 39.06 |
C1C2OC3=CNSC3=NC12 | C1=C2OC3CC3N=C2SN1 | false | C1CC2CC3CC3CC2C1 | C1=C2OC3CC3N=C2SN1 | 154.194 | 39.5227 | 0.6488 | 4 | 1 | 16 | 33.62 |
NN1SC(CC=C)=CC1=O | C=CCc1cc(=O)n(N)s1 | false | CCCC1CC(C)C(C)C1 | O=c1ccs[nH]1 | 156.21 | 42.6304 | 0.3521 | 4 | 1 | 18 | 48.02 |
CC1C(=C)C(=O)CS1(=O)=O | C=C1C(=O)CS(=O)(=O)C1C | false | CC1CC(C)(C)C(C)C1C | C=C1CS(=O)(=O)CC1=O | 160.194 | 37.3958 | -0.0714 | 3 | 0 | 18 | 51.21 |
CC1=NN2OCCC2=C1Cl | Cc1nn2c(c1Cl)CCO2 | false | CC1CC2CCCC2C1C | c1cc2n(n1)OCC2 | 158.588 | 37.125 | 0.82962 | 3 | 0 | 17 | 27.05 |
CC1=CC2=C(C1)SN=C2N | CC1=Cc2c(N)nsc2C1 | false | CC1CC2CCC(C)C2C1 | C1=Cc2cnsc2C1 | 152.222 | 43.8814 | 1.6847 | 3 | 1 | 18 | 38.91 |
C=CNC(=O)S(=O)(=O)C=C | C=CNC(=O)S(=O)(=O)C=C | true | CCCC(C)C(C)(C)CC | 161.182 | 37.8455 | 0.3978 | 3 | 1 | 17 | 63.24 | |
CC(C)=CN1SC(=O)N=N1 | CC(C)=Cn1nnc(=O)s1 | false | CC(C)CC1CCC(C)C1 | O=c1nn[nH]s1 | 157.198 | 39.79 | 0.5805 | 5 | 0 | 17 | 47.78 |
C=CC(=C)CC1=NSC=C1 | C=CC(=C)Cc1ccsn1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 151.234 | 45.155 | 2.4278 | 2 | 0 | 19 | 12.89 |
CC1C(C)=CC2=CSN=C12 | CC1=Cc2csnc2C1C | false | CC1CC2CCCC2C1C | C1=Cc2csnc2C1 | 151.234 | 44.18 | 2.6635 | 2 | 0 | 19 | 12.89 |
CN1SC(=O)C(=C1)C(C)=C | C=C(C)c1cn(C)sc1=O | false | CC1CC(C)C(C(C)C)C1 | O=c1cc[nH]s1 | 155.222 | 44.268 | 1.4799 | 3 | 0 | 19 | 22 |
CC(CN)N1C=C(Cl)C=N1 | CC(CN)n1cc(Cl)cn1 | false | CCC(C)C1CCC(C)C1 | c1cn[nH]c1 | 159.62 | 41.0024 | 1.0562 | 3 | 1 | 20 | 43.84 |
CC(=O)COC1=CC=CS1 | CC(=O)COc1cccs1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 156.206 | 40.495 | 1.7159 | 3 | 0 | 18 | 26.3 |
ClC1=CNC2=C1CNC2=N | N=C1NCc2c(Cl)c[nH]c21 | false | CC1CCC2C(C)CCC12 | N=C1NCc2cc[nH]c21 | 155.588 | 39.4711 | 1.09667 | 1 | 3 | 16 | 51.67 |
CC1=NSC=C1C(N)CN | Cc1nscc1C(N)CN | false | CCC(C)C1CCCC1C | c1cnsc1 | 157.242 | 42.8338 | 0.41002 | 4 | 2 | 21 | 64.93 |
NS(=O)(=O)NC=CCC#C | C#CCC=CNS(N)(=O)=O | false | CCCCCCC(C)(C)C | 160.198 | 38.8329 | -0.6835 | 2 | 2 | 18 | 72.19 | |
CNS(=O)(=O)C(=C)C(N)=N | C=C(C(=N)N)S(=O)(=O)NC | false | CCC(C)(C)C(C)C(C)C | 163.202 | 39.0336 | -1.01473 | 3 | 3 | 19 | 96.04 | |
C=CN1SC(=O)C(=C1)C#C | C#Cc1cn(C=C)sc1=O | false | CCC1CC(C)C(CC)C1 | O=c1cc[nH]s1 | 151.19 | 42.901 | 0.9916 | 3 | 0 | 15 | 22 |
C=C1C2CC2C2=CSC=C12 | C=C1c2cscc2C2CC12 | false | CC1C2CCCC2C2CC12 | C=C1c2cscc2C2CC12 | 148.23 | 44.201 | 2.8784 | 1 | 0 | 18 | 0 |
CNC(=O)S(=O)(=O)N1CC1 | CNC(=O)S(=O)(=O)N1CC1 | true | CCC(C)C(C)(C)C1CC1 | C1CN1 | 164.186 | 34.9485 | -1.0288 | 3 | 1 | 18 | 66.25 |
O=S1(=O)C2OC2CC11CC1 | O=S1(=O)C2OC2CC12CC2 | false | CC1(C)C2CC2CC12CC2 | O=S1(=O)C2OC2CC12CC2 | 160.194 | 34.1628 | 0.0624 | 3 | 0 | 18 | 46.67 |
CCNC1=NC=C(S1)C#N | CCNc1ncc(C#N)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 153.21 | 40.9927 | 1.44658 | 4 | 1 | 17 | 48.71 |
CC1=NOC2C1CS2(=O)=O | CC1=NOC2C1CS2(=O)=O | true | CC1CCC2C1CC2(C)C | O=S1(=O)CC2C=NOC21 | 161.182 | 35.2588 | -0.2368 | 4 | 0 | 17 | 55.73 |
CC(=O)C(O)CS(C)(=O)=O | CC(=O)C(O)CS(C)(=O)=O | true | CC(C)C(C)CC(C)(C)C | 166.198 | 36.3986 | -1.0191 | 4 | 1 | 20 | 71.44 | |
CC1(C)OC1S(=O)(=O)C=C | C=CS(=O)(=O)C1OC1(C)C | false | CCC(C)(C)C1CC1(C)C | C1CO1 | 162.21 | 38.0688 | 0.6796 | 3 | 0 | 20 | 46.67 |
CCC1CNN=CS1(=O)=O | CCC1CNN=CS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)C=NNCC1 | 162.214 | 39.4935 | -0.2737 | 4 | 1 | 20 | 58.53 |
CN=C(N)C(O)S(C)(=O)=O | CN=C(N)C(O)S(C)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 166.202 | 38.397 | -1.6636 | 4 | 2 | 20 | 92.75 | |
C#CC1CCC2=NSN=C12 | C#CC1CCc2nsnc21 | false | CCC1CCC2CCCC12 | C1Cc2nsnc2C1 | 150.206 | 39.804 | 1.2011 | 3 | 0 | 16 | 25.78 |
O=S1(=O)CC2CCC1NC2 | O=S1(=O)CC2CCC1NC2 | true | CC1(C)CC2CCC1CC2 | O=S1(=O)CC2CCC1NC2 | 161.226 | 38.3015 | -0.2595 | 3 | 1 | 21 | 46.17 |
CC1=C(N)N2C=NSC2=C1 | Cc1cc2sncn2c1N | false | CC1CC2CCCC2C1C | c1cc2sncn2c1 | 153.21 | 42.2184 | 1.28642 | 4 | 1 | 17 | 43.32 |
OC1=CC2=C(CC(=C)O2)S1 | C=C1Cc2sc(O)cc2O1 | false | CC1CC2CC(C)CC2C1 | C=C1Cc2sccc2O1 | 154.19 | 39.4558 | 1.9023 | 3 | 1 | 16 | 29.46 |
CCCN(O)S(=O)(=O)NC | CCCN(O)S(=O)(=O)NC | true | CCCC(C)C(C)(C)CC | 168.218 | 36.763 | -0.4482 | 3 | 2 | 22 | 69.64 | |
CC1CN(C)C2=C1N=NS2 | CC1CN(C)c2snnc21 | false | CC1CC(C)C2CCCC12 | C1Cc2nnsc2N1 | 155.226 | 41.594 | 1.0914 | 4 | 0 | 19 | 29.02 |
CC1(O)C(O)CCS1(=O)=O | CC1(O)C(O)CCS1(=O)=O | true | CC1CCC(C)(C)C1(C)C | O=S1(=O)CCCC1 | 166.198 | 35.0344 | -1.1257 | 4 | 2 | 20 | 74.6 |
C#CC1=CC2=NC=NN2S1 | C#Cc1cc2ncnn2s1 | false | CCC1CC2CCCC2C1 | c1nc2ccsn2n1 | 149.178 | 38.799 | 0.7721 | 4 | 0 | 13 | 30.19 |
CC(C)=CC1=NC(=N)SN1 | CC(C)=Cc1nc(=N)s[nH]1 | false | CC(C)CC1CCC(C)C1 | N=c1nc[nH]s1 | 155.226 | 41.6444 | 1.37387 | 3 | 2 | 19 | 52.53 |
ClC1=C(NC=C1)C(=C)C#C | C#CC(=C)c1[nH]ccc1Cl | false | CCC(C)C1CCCC1C | c1cc[nH]c1 | 151.596 | 43.6697 | 2.3145 | 0 | 1 | 16 | 15.79 |
CC=CC1=C2OCC2=CS1 | CC=Cc1scc2c1OC2 | false | CCCC1CCC2CCC12 | c1scc2c1CO2 | 152.218 | 43.359 | 2.6736 | 2 | 0 | 18 | 9.23 |
COC(=C)CC1=NC=CS1 | C=C(Cc1nccs1)OC | false | CCC(C)CC1CCCC1 | c1cscn1 | 155.222 | 41.967 | 1.8457 | 3 | 0 | 19 | 22.12 |
CC1=CSC2=C1C1CC1C2 | Cc1csc2c1C1CC1C2 | false | CC1CCC2CC3CC3C12 | c1cc2c(s1)CC1CC21 | 150.246 | 43.608 | 2.71612 | 1 | 0 | 20 | 0 |
COC1=NC(=CS1)C1CN1 | COc1nc(C2CN2)cs1 | false | CCC1CCC(C2CC2)C1 | c1nc(C2CN2)cs1 | 156.21 | 39.4097 | 0.796 | 4 | 1 | 18 | 44.06 |
C=C1NC(=S)N2CCN=C12 | C=c1[nH]c(=S)n2c1=NCC2 | false | CC1CC(C)C2CCCC12 | C=c1[nH]c(=S)n2c1=NCC2 | 153.21 | 40.7867 | -0.41081 | 3 | 1 | 17 | 33.08 |
C=CCCN=C1NC=CS1 | C=CCCN=c1[nH]ccs1 | false | CCCCCC1CCCC1 | N=c1[nH]ccs1 | 154.238 | 43.9137 | 1.553 | 2 | 1 | 20 | 28.15 |
CC(CC=C)S(=O)(=O)C#N | C=CCC(C)S(=O)(=O)C#N | false | CCCC(C)C(C)(C)CC | 159.21 | 38.8088 | 0.84688 | 3 | 0 | 19 | 57.93 | |
C=CC1=C(CC#N)SN=C1 | C=Cc1cnsc1CC#N | false | CCCC1CCCC1CC | c1cnsc1 | 150.206 | 41.522 | 1.85218 | 3 | 0 | 16 | 36.68 |
OS(=O)(=O)C(=O)C=CC#C | C#CC=CC(=O)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 160.15 | 34.5286 | -0.4098 | 3 | 1 | 14 | 71.44 | |
CC(=O)C=CCNC(N)=S | CC(=O)C=CCNC(N)=S | true | CC(C)CCCCC(C)C | 158.226 | 44.6091 | -0.0352 | 2 | 2 | 20 | 55.12 | |
S=C1NOCC2CCN2N1 | S=C1NOCC2CCN2N1 | true | CC1CCCC2CCC2C1 | S=C1NOCC2CCN2N1 | 159.214 | 39.9324 | -0.615 | 3 | 2 | 19 | 36.53 |
CC1=NC2=CSN(O)C2=N1 | Cc1nc2csn(O)c-2n1 | false | CC1CC2CCC(C)C2C1 | c1nc2cs[nH]c-2n1 | 155.182 | 36.4425 | 0.99012 | 5 | 1 | 15 | 50.94 |
CCC1=C(CO)NC=C1Cl | CCc1c(Cl)c[nH]c1CO | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 159.616 | 41.1035 | 1.7228 | 1 | 2 | 20 | 36.02 |
CC1=CSC(=N1)N(O)C=N | Cc1csc(N(O)C=N)n1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 157.198 | 39.9002 | 1.25419 | 4 | 2 | 17 | 60.21 |
OCCC1=C(SC=N1)C=O | O=Cc1scnc1CCO | false | CCCC1CCCC1CC | c1cscn1 | 157.194 | 38.2913 | 0.4904 | 4 | 1 | 17 | 50.19 |
O=S1(=O)NN=C2NC=CC12 | O=S1(=O)NN=C2NC=CC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NN=C2NC=CC21 | 159.17 | 35.5542 | -1.2816 | 4 | 2 | 15 | 70.56 |
CC1(N)CC2=C(C1)C=NS2 | CC1(N)Cc2cnsc2C1 | false | CC1(C)CC2CCCC2C1 | c1nsc2c1CCC2 | 154.238 | 42.1144 | 0.9591 | 3 | 1 | 20 | 38.91 |
CN1C=C(C)C2=C1N=CS2 | Cc1cn(C)c2ncsc12 | false | CC1CC(C)C2CCCC12 | c1cc2scnc2[nH]1 | 152.222 | 43.328 | 1.94322 | 3 | 0 | 18 | 17.82 |
CC1=C(N)C=NC(N)=C1Cl | Cc1c(N)cnc(N)c1Cl | false | CC1CCC(C)C(C)C1C | c1ccncc1 | 157.604 | 42.8088 | 1.20782 | 3 | 2 | 18 | 64.93 |
C=C1CC2CC2CS1(=O)=O | C=C1CC2CC2CS1(=O)=O | true | CC1CC2CC2CC1(C)C | C=C1CC2CC2CS1(=O)=O | 158.222 | 39.1408 | 0.9547 | 2 | 0 | 20 | 34.14 |
O=S1(=O)CCNCC2CN12 | O=S1(=O)CCNCC2CN21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)CCNCC2CN21 | 162.214 | 37.1505 | -1.3964 | 3 | 1 | 20 | 49.18 |
C=CCNC1=CSC(=N)N1 | C=CCNc1csc(=N)[nH]1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 155.226 | 43.2111 | 1.15357 | 3 | 3 | 19 | 51.67 |
CC(=O)CC1OCS1(=O)=O | CC(=O)CC1OCS1(=O)=O | true | CC(C)CC1CCC1(C)C | O=S1(=O)COC1 | 164.182 | 33.9578 | -0.3059 | 4 | 0 | 18 | 60.44 |
S=C1NCC2=C(N1)N=CO2 | S=C1NCc2ocnc2N1 | false | CC1CCC2CCCC2C1 | S=C1NCc2ocnc2N1 | 155.182 | 39.5634 | 0.4746 | 3 | 2 | 15 | 50.09 |
C1CON2SC=CC2=NN1 | C1=CC2=NNCCON2S1 | false | C1CCC2CCCC2CC1 | C1=CC2=NNCCON2S1 | 157.198 | 39.9597 | 0.3122 | 5 | 1 | 17 | 36.86 |
C=CCC(=C)S(=O)(=O)C=O | C=CCC(=C)S(=O)(=O)C=O | true | CCCC(C)C(C)(C)CC | 160.194 | 39.6243 | 0.6812 | 3 | 0 | 18 | 51.21 | |
CNC1C(N)C2=NSC=C12 | CNC1c2csnc2C1N | false | CCC1C(C)C2CCCC12 | c1snc2c1CC2 | 155.226 | 40.8431 | 0.417 | 4 | 2 | 19 | 50.94 |
CC=CC(=O)N(N)C(N)=S | CC=CC(=O)N(N)C(N)=S | true | CCCC(C)C(C)C(C)C | 159.214 | 42.6328 | -0.4916 | 3 | 2 | 19 | 72.35 | |
CC1=C(N)SC(=N1)C(N)=O | Cc1nc(C(N)=O)sc1N | false | CC(C)C1CC(C)C(C)C1 | c1cscn1 | 157.198 | 39.7813 | 0.13262 | 4 | 2 | 17 | 82 |
NCC(C#C)N(O)C(N)=S | C#CC(CN)N(O)C(N)=S | false | CCC(CC)C(C)C(C)C | 159.214 | 42.0863 | -1.1183 | 3 | 3 | 19 | 75.51 | |
C1CC(C=C1)C1=CSC=C1 | C1=CC(c2ccsc2)CC1 | false | C1CCC(C2CCCC2)C1 | C1=CC(c2ccsc2)CC1 | 150.246 | 45.434 | 3.1817 | 1 | 0 | 20 | 0 |
CCC1=CC2=C(S1)C=CN2 | CCc1cc2[nH]ccc2s1 | false | CCC1CC2CCCC2C1 | c1cc2sccc2[nH]1 | 151.234 | 45.5537 | 2.7918 | 1 | 1 | 19 | 15.79 |
NC1=C2N(SC=C2Cl)N=C1 | Nc1cnn2scc(Cl)c12 | false | CC1CCC2CCC(C)C12 | c1cc2ccsn2n1 | 173.628 | 42.4914 | 1.6314 | 4 | 1 | 14 | 43.32 |
CC1=CC2=C(S1)C(=O)C=N2 | Cc1cc2c(s1)C(=O)C=N2 | false | CC1CC2CCC(C)C2C1 | O=C1C=Nc2ccsc21 | 151.19 | 41.5385 | 1.95512 | 3 | 0 | 15 | 29.43 |
CN1CC(=N)N(C=C)C1=S | C=CN1C(=N)CN(C)C1=S | false | CCC1C(C)CC(C)C1C | N=C1CNC(=S)N1 | 155.226 | 44.9907 | 0.63947 | 2 | 1 | 19 | 30.33 |
CC1OS(=O)(=O)C(C)C=C1 | CC1C=CC(C)S(=O)(=O)O1 | false | CC1CCC(C)C(C)(C)C1 | O=S1(=O)CC=CCO1 | 162.21 | 38.0688 | 0.6796 | 3 | 0 | 20 | 43.37 |
COC(C)S(=O)(=O)C1CO1 | COC(C)S(=O)(=O)C1CO1 | true | CCC(C)C(C)(C)C1CC1 | C1CO1 | 166.198 | 35.1308 | -0.2501 | 4 | 0 | 20 | 55.9 |
ClC1=CSN=C1C=NN=C | C=NN=Cc1nscc1Cl | false | CCCCC1CCCC1C | c1cnsc1 | 173.628 | 44.267 | 1.831 | 4 | 0 | 14 | 37.61 |
CC(C)C1=CNC(N)=C1Cl | CC(C)c1c[nH]c(N)c1Cl | false | CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 158.632 | 44.3041 | 2.3737 | 1 | 2 | 21 | 41.81 |
CC(=C)N1C=CSC1=NO | C=C(C)n1ccsc1=NO | false | CCC1CCCC1C(C)C | N=c1[nH]ccs1 | 156.21 | 40.6625 | 1.3301 | 4 | 1 | 18 | 37.52 |
C=C1OC2=C(SN=N2)N=C1 | C=C1C=Nc2snnc2O1 | false | CC1CCC2CCCC2C1 | C=C1C=Nc2snnc2O1 | 153.166 | 37.829 | 1.1465 | 5 | 0 | 13 | 47.37 |
CNCC1=COC(N)=C1Cl | CNCc1coc(N)c1Cl | false | CCCC1CCC(C)C1C | c1ccoc1 | 160.604 | 40.8941 | 1.2346 | 3 | 2 | 19 | 51.19 |
CC1=C2CCOCC2=CS1 | Cc1scc2c1CCOC2 | false | CC1CCC2CCCCC12 | c1scc2c1CCOC2 | 154.234 | 42.416 | 2.12922 | 2 | 0 | 20 | 9.23 |
CNCC1(CC1)S(O)(=O)=O | CNCC1(S(=O)(=O)O)CC1 | false | CCCC1(C(C)(C)C)CC1 | C1CC1 | 165.214 | 37.4403 | -0.3738 | 3 | 2 | 21 | 66.4 |
CC#CC=COS(C)(=O)=O | CC#CC=COS(C)(=O)=O | true | CCCCCCC(C)(C)C | 160.194 | 38.5188 | 0.4996 | 3 | 0 | 18 | 43.37 | |
CC1(CCC1)S(=O)(=O)NN | CC1(S(=O)(=O)NN)CCC1 | false | CCC(C)(C)C1(C)CCC1 | C1CCC1 | 164.23 | 38.4989 | -0.2779 | 3 | 2 | 22 | 72.19 |
CC1=C(C)C(Cl)=C2CCN12 | Cc1c(Cl)c2n(c1C)CC2 | false | CC1C(C)C2CCC2C1C | c1cc2n(c1)CC2 | 155.628 | 42.62 | 2.31444 | 1 | 0 | 20 | 4.93 |
CCN(C=O)C(=S)NC=N | CCN(C=O)C(=S)NC=N | true | CCCC(C)C(CC)CC | 159.214 | 42.9614 | -0.05373 | 3 | 2 | 19 | 56.19 | |
C=NN1CCNS(=O)(=O)C1 | C=NN1CCNS(=O)(=O)C1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CNCCN1 | 163.202 | 38.0445 | -1.2055 | 4 | 1 | 19 | 61.77 |
OCC1=C(O)C(C=C)=NS1 | C=Cc1nsc(CO)c1O | false | CCC1CCC(CC)C1C | c1cnsc1 | 157.194 | 39.7926 | 0.984 | 4 | 2 | 17 | 53.35 |
CC1=CS(=O)(=O)NC=NN1 | CC1=CS(=O)(=O)NC=NN1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)C=CNN=CN1 | 161.186 | 37.4402 | -0.6864 | 4 | 2 | 17 | 70.56 |
CC1=NSC2=C1SC=C2N | Cc1nsc2c(N)csc12 | false | CC1CCC2C(C)CCC12 | c1cc2sncc2s1 | 170.262 | 46.6464 | 2.24842 | 4 | 1 | 16 | 38.91 |
CC1COC2=C1SN=C2C | Cc1nsc2c1OCC2C | false | CC1CCC2C(C)CCC12 | c1nsc2c1OCC2 | 155.222 | 40.761 | 1.94742 | 3 | 0 | 19 | 22.12 |
S=C1NCC(NN1)=CC#N | N#CC=C1CNC(=S)NN1 | false | CCCC1CCC(C)CC1 | C=C1CNC(=S)NN1 | 154.198 | 40.5681 | -0.62382 | 3 | 3 | 16 | 59.88 |
CCC1=CSC(=O)N1OC | CCc1csc(=O)n1OC | false | CCC1CCC(C)C1CC | O=c1[nH]ccs1 | 159.21 | 40.461 | 0.5306 | 4 | 0 | 19 | 31.23 |
O=CC1CC=CNS1(=O)=O | O=CC1CC=CNS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CCC=CN1 | 161.182 | 35.6645 | -0.6093 | 3 | 1 | 17 | 63.24 |
CN(O)S(=O)(=O)NC(C)=C | C=C(C)NS(=O)(=O)N(C)O | false | CC(C)CC(C)(C)C(C)C | 166.202 | 36.419 | -0.3246 | 3 | 2 | 20 | 69.64 | |
C1C=COC1C1=NSN=C1 | C1=COC(c2cnsn2)C1 | false | C1CCC(C2CCCC2)C1 | C1=COC(c2cnsn2)C1 | 154.194 | 37.492 | 1.5132 | 4 | 0 | 16 | 35.01 |
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