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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC(CO)C1=CSC=C1Cl | NC(CO)c1cscc1Cl | false | CCC(C)C1CCCC1C | c1ccsc1 | 177.656 | 43.3432 | 1.3936 | 3 | 2 | 18 | 46.25 |
CC1=NC2=C(ON=C2C)S1 | Cc1nc2c(C)noc2s1 | false | CC1CC2CCC(C)C2C1 | c1nc2cnoc2s1 | 154.194 | 39.155 | 1.90114 | 4 | 0 | 16 | 38.92 |
CC#CC12CN1C(=S)NC2 | CC#CC12CNC(=S)N1C2 | false | CCCC12CCC(C)C1C2 | S=C1NCC2CN12 | 152.222 | 43.4877 | -0.0478 | 1 | 1 | 18 | 15.04 |
COC1CNC2=C1SN=C2 | COC1CNc2cnsc21 | false | CCC1CCC2CCCC12 | c1nsc2c1NCC2 | 156.21 | 40.3537 | 1.2561 | 4 | 1 | 18 | 34.15 |
NN=CC1=CN=C(CO)S1 | NN=Cc1cnc(CO)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 157.198 | 39.8182 | -0.072 | 5 | 2 | 17 | 71.5 |
CC1=CN(O)C2=C1SN=C2 | Cc1cn(O)c2cnsc12 | false | CC1CC(C)C2CCCC12 | c1cc2sncc2[nH]1 | 154.194 | 39.5315 | 1.64352 | 4 | 1 | 16 | 38.05 |
CS(=O)(=O)C=C(C=C)C#C | C#CC(C=C)=CS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 156.206 | 41.9568 | 0.7341 | 2 | 0 | 18 | 34.14 | |
CC1(NC1S(C)(=O)=O)C=O | CC1(C=O)NC1S(C)(=O)=O | false | CCC1(C)CC1C(C)(C)C | C1CN1 | 163.198 | 36.2365 | -1.0821 | 4 | 1 | 19 | 73.15 |
CCC1=CSC(=C1)[N+]([O-])=O | CCc1csc([N+](=O)[O-])c1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 157.194 | 40.3514 | 2.2187 | 3 | 0 | 17 | 43.14 |
OCC1NC2=CSC(O)=C12 | OCC1Nc2csc(O)c21 | false | CCC1CC2CCC(C)C12 | c1scc2c1CN2 | 157.194 | 39.4333 | 0.9126 | 4 | 3 | 17 | 52.49 |
CC1OC=CC(C)S1(=O)=O | CC1C=COC(C)S1(=O)=O | false | CC1CCCC(C)C1(C)C | O=S1(=O)CC=COC1 | 162.21 | 38.0688 | 0.6796 | 3 | 0 | 20 | 43.37 |
CNC=C(C=O)S(C)(=O)=O | CNC=C(C=O)S(C)(=O)=O | true | CCCC(CC)C(C)(C)C | 163.198 | 38.0505 | -0.7093 | 4 | 1 | 19 | 63.24 | |
ClC1=CNC2=C1NNC2=O | O=c1[nH][nH]c2c(Cl)c[nH]c12 | false | CC1CCC2C(C)CCC12 | O=c1[nH][nH]c2cc[nH]c12 | 157.56 | 38.2801 | 0.8377 | 1 | 3 | 14 | 64.44 |
CCC1=NN=C2SC=CN12 | CCc1nnc2sccn12 | false | CCC1CCC2CCCC12 | c1cn2cnnc2s1 | 153.21 | 40.242 | 1.3532 | 4 | 0 | 17 | 30.19 |
CCC1=CCC2=C1SN=C2 | CCC1=CCc2cnsc21 | false | CCC1CCC2CCCC12 | C1=Cc2sncc2C1 | 151.234 | 44.086 | 2.4926 | 2 | 0 | 19 | 12.89 |
O=C1NCCC2=C1C=CS2 | O=C1NCCc2sccc21 | false | CC1CCCC2CCCC12 | O=C1NCCc2sccc21 | 153.206 | 40.3562 | 1.034 | 2 | 1 | 17 | 29.1 |
CC1=NNS(=O)(=O)NC1=C | C=C1NS(=O)(=O)NN=C1C | false | CC1CCC(C)(C)CC1C | C=C1C=NNS(=O)(=O)N1 | 161.186 | 37.4402 | -0.6864 | 3 | 2 | 17 | 70.56 |
CCC1=C(Cl)C(OC)=NN1 | CCc1[nH]nc(OC)c1Cl | false | CCC1CCC(CC)C1C | c1cn[nH]c1 | 160.604 | 39.5277 | 1.6341 | 2 | 1 | 19 | 37.91 |
CN1C=C(Cl)C(C)=C1CO | Cc1c(Cl)cn(C)c1CO | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 159.616 | 41.0828 | 1.47922 | 2 | 1 | 20 | 25.16 |
OCC=CC1=CSC=C1O | OCC=Cc1cscc1O | false | CCCCC1CCCC1C | c1ccsc1 | 156.206 | 42.1036 | 1.4592 | 3 | 2 | 18 | 40.46 |
CNS(=O)(=O)C(=O)C=CC | CC=CC(=O)S(=O)(=O)NC | false | CCCC(C)C(C)(C)CC | 163.198 | 37.8005 | -0.3617 | 3 | 1 | 19 | 63.24 | |
O=S1(=O)CC2NCC2CO1 | O=S1(=O)CC2NCC2CO1 | true | CC1(C)CCC2CCC2C1 | O=S1(=O)CC2NCC2CO1 | 163.198 | 35.0195 | -1.0656 | 4 | 1 | 19 | 55.4 |
C(NC1=CC=CS1)C1CO1 | c1csc(NCC2CO2)c1 | false | C1CCC(CCC2CC2)C1 | c1csc(NCC2CO2)c1 | 155.222 | 42.5487 | 1.5588 | 3 | 1 | 19 | 24.56 |
OCC1=CC(=NS1)[N+]([O-])=O | O=[N+]([O-])c1cc(CO)sn1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 160.154 | 34.6912 | 0.5436 | 5 | 1 | 14 | 76.26 |
CN1CC1COS(C)(=O)=O | CN1CC1COS(C)(=O)=O | true | CC1CC1CCC(C)(C)C | C1CN1 | 165.214 | 37.2138 | -0.7234 | 4 | 0 | 21 | 46.38 |
CC1=NC=C(Cl)C(Cl)=C1C | Cc1ncc(Cl)c(Cl)c1C | false | CC1CCC(C)C(C)C1C | c1ccncc1 | 176.046 | 43.731 | 3.00524 | 1 | 0 | 17 | 12.89 |
O=CNCCC1=NC=NS1 | O=CNCCc1ncns1 | false | CCCCCC1CCCC1 | c1ncsn1 | 157.198 | 37.6797 | -0.1734 | 4 | 1 | 17 | 54.88 |
C=CC1=C(SC(=N)N1)C#N | C=Cc1[nH]c(=N)sc1C#N | false | CCC1CC(C)CC1CC | N=c1[nH]ccs1 | 151.194 | 39.3304 | 1.07035 | 3 | 2 | 15 | 63.43 |
NC1=C(SC=C1C#C)C=C | C#Cc1csc(C=C)c1N | false | CCC1CCC(CC)C1C | c1ccsc1 | 149.218 | 46.7574 | 1.9546 | 2 | 1 | 17 | 26.02 |
NC1=NSC2=C1C1CN2C1 | Nc1nsc2c1C1CN2C1 | false | CC1CCC2C3CC(C3)C12 | c1nsc2c1C1CN2C1 | 153.21 | 41.4804 | 0.6425 | 4 | 1 | 17 | 42.15 |
CN=C(N)S(=O)(=O)N(C)C | CN=C(N)S(=O)(=O)N(C)C | true | CCC(C)C(C)(C)C(C)C | 165.218 | 40.1532 | -1.1777 | 3 | 1 | 21 | 75.76 | |
CC1=C2C(OC2=CS1)C#C | C#CC1Oc2csc(C)c21 | false | CCC1CC2CCC(C)C12 | c1scc2c1CO2 | 150.202 | 41.258 | 2.12322 | 2 | 0 | 16 | 9.23 |
CC#CC1=CN(N)C=C1Cl | CC#Cc1cn(N)cc1Cl | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 154.6 | 42.1444 | 1.2267 | 2 | 1 | 17 | 30.95 |
NCC1CC(C1)NC(N)=S | NCC1CC(NC(N)=S)C1 | false | CCC1CC(CC(C)C)C1 | C1CCC1 | 159.258 | 45.4875 | -0.4431 | 2 | 3 | 23 | 64.07 |
C=C1C(C=O)=CCS1(=O)=O | C=C1C(C=O)=CCS1(=O)=O | true | CCC1CCC(C)(C)C1C | C=C1C=CCS1(=O)=O | 158.178 | 37.0738 | 0.0538 | 3 | 0 | 16 | 51.21 |
CC1=CN2CCON=C2S1 | CC1=CN2CCON=C2S1 | true | CC1CC2CCCCC2C1 | C1=CN2CCON=C2S1 | 156.21 | 41.441 | 1.1977 | 4 | 0 | 18 | 24.83 |
CNC1(C)CNNS1(=O)=O | CNC1(C)CNNS1(=O)=O | true | CCC1(C)CCCC1(C)C | O=S1(=O)CCNN1 | 165.218 | 37.5229 | -1.6404 | 4 | 3 | 21 | 70.23 |
CN(O)C=NCS(C)(=O)=O | CN(O)C=NCS(C)(=O)=O | true | CC(C)CCCC(C)(C)C | 166.202 | 37.7523 | -0.6622 | 4 | 1 | 20 | 69.97 | |
CCON(C=C)C(=S)NN | C=CN(OCC)C(=S)NN | false | CCCC(CC)C(C)CC | 161.23 | 43.5831 | 0.1316 | 3 | 2 | 21 | 50.52 | |
CC(N)CS(=O)(=O)ON=C | C=NOS(=O)(=O)CC(C)N | false | CCCC(C)(C)CC(C)C | 166.202 | 38.0702 | -0.7044 | 5 | 1 | 20 | 81.75 | |
NCC1=NC=C(O)C=C1Cl | NCc1ncc(O)cc1Cl | false | CCC1CCC(C)CC1C | c1ccncc1 | 158.588 | 38.8032 | 0.8993 | 3 | 2 | 17 | 59.14 |
CC(C)=C(C)CS(C)(=O)=O | CC(C)=C(C)CS(C)(=O)=O | true | CC(C)C(C)CC(C)(C)C | 162.254 | 43.7588 | 1.3873 | 2 | 0 | 24 | 34.14 | |
OC1COS(=O)(=O)C11CC1 | O=S1(=O)OCC(O)C12CC2 | false | CC1CCC(C)(C)C12CC2 | O=S1(=O)OCCC12CC2 | 164.182 | 32.8436 | -0.7601 | 4 | 1 | 18 | 63.6 |
NCC(N)CCS(O)(=O)=O | NCC(N)CCS(=O)(=O)O | false | CCC(C)CCC(C)(C)C | 168.218 | 38.0624 | -1.4497 | 4 | 3 | 22 | 106.41 | |
N#CC1=CN2N=CSC2=N1 | N#Cc1cn2ncsc2n1 | false | CCC1CC2CCCC2C1 | c1cn2ncsc2n1 | 150.166 | 35.579 | 0.66248 | 5 | 0 | 12 | 53.98 |
O=C1NSC(C=CC#N)=C1 | N#CC=Cc1cc(=O)[nH]s1 | false | CCCCC1CCC(C)C1 | O=c1ccs[nH]1 | 152.178 | 39.5867 | 0.97318 | 3 | 1 | 14 | 56.65 |
OC1(CC1)C1=NC(=N)SN1 | N=c1nc(C2(O)CC2)[nH]s1 | false | CC1CCC(C2(C)CC2)C1 | N=c1nc(C2CC2)[nH]s1 | 157.198 | 35.4502 | -0.06793 | 4 | 3 | 17 | 72.76 |
NC1=COC2=C1C(Cl)=CS2 | Nc1coc2scc(Cl)c12 | false | CC1CCC2CCC(C)C12 | c1cc2ccsc2o1 | 173.624 | 43.5134 | 2.7299 | 3 | 1 | 14 | 39.16 |
NC1CC1C1=CSC(=O)N1 | NC1CC1c1csc(=O)[nH]1 | false | CC1CCC(C2CC2C)C1 | O=c1[nH]c(C2CC2)cs1 | 156.21 | 40.2731 | 0.251 | 3 | 2 | 18 | 58.88 |
CC1(C)CC(=C)S(=O)(=O)N1 | C=C1CC(C)(C)NS1(=O)=O | false | CC1CC(C)(C)CC1(C)C | C=C1CCNS1(=O)=O | 161.226 | 39.8915 | 0.6018 | 2 | 1 | 21 | 46.17 |
C1NC(C=C1)C1=CSC=C1 | C1=CC(c2ccsc2)NC1 | false | C1CCC(C2CCCC2)C1 | C1=CC(c2ccsc2)NC1 | 151.234 | 44.2027 | 1.9486 | 2 | 1 | 19 | 12.03 |
CN1N2CC2CNS1(=O)=O | CN1N2CC2CNS1(=O)=O | true | CC1C2CC2CCC1(C)C | O=S1(=O)NCC2CN2N1 | 163.202 | 35.1795 | -1.6346 | 3 | 1 | 19 | 52.42 |
OCC1=C(OC=C)N=CS1 | C=COc1ncsc1CO | false | CCCC1CCCC1CC | c1cscn1 | 157.194 | 38.8618 | 1.1577 | 4 | 1 | 17 | 42.35 |
COC1=C(Cl)C(N)=C(C)S1 | COc1sc(C)c(N)c1Cl | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 177.656 | 45.0304 | 2.30072 | 3 | 1 | 18 | 35.25 |
CN1C=C(Cl)C(=O)N1N=C | C=Nn1c(=O)c(Cl)cn1C | false | CCC1C(C)CC(C)C1C | O=c1cc[nH][nH]1 | 159.576 | 39.63 | 0.3039 | 4 | 0 | 16 | 39.29 |
CN(C)N=CCS(N)(=O)=O | CN(C)N=CCS(N)(=O)=O | true | CC(C)CCCC(C)(C)C | 165.218 | 40.1532 | -1.1777 | 4 | 1 | 21 | 75.76 | |
CC=C1CN=C2N=CSN12 | CC=C1CN=C2N=CSN12 | true | CCC1CCC2CCCC12 | C=C1CN=C2N=CSN12 | 153.21 | 43.981 | 1.2519 | 4 | 0 | 17 | 27.96 |
CC(=C)CC1=CSN=C1N | C=C(C)Cc1csnc1N | false | CC(C)CC1CCCC1C | c1cnsc1 | 154.238 | 45.0444 | 1.8439 | 3 | 1 | 20 | 38.91 |
NC1=NN(O)C(C=C)=C1Cl | C=Cc1c(Cl)c(N)nn1O | false | CCC1C(C)CC(C)C1C | c1cn[nH]c1 | 159.576 | 38.9249 | 0.999 | 4 | 2 | 16 | 64.07 |
ON1C(=N)CC(=C)NC1=S | C=C1CC(=N)N(O)C(=S)N1 | false | CC1CC(C)C(C)C(C)C1 | C=C1CC(=N)NC(=S)N1 | 157.198 | 40.8429 | 0.44677 | 3 | 3 | 17 | 59.35 |
NC1=C2CC=NN2SC1=O | Nc1c2n(sc1=O)N=CC2 | false | CC1CC2CCCC2C1C | O=c1cc2n(s1)N=CC2 | 155.182 | 40.5854 | -0.118 | 5 | 1 | 15 | 60.38 |
CC(C=O)=CNS(N)(=O)=O | CC(C=O)=CNS(N)(=O)=O | true | CCC(C)CCC(C)(C)C | 164.186 | 36.0639 | -1.1178 | 3 | 2 | 18 | 89.26 | |
CCC1=C(SC=N1)N(C)C | CCc1ncsc1N(C)C | false | CCC1CCCC1C(C)C | c1cscn1 | 156.254 | 45.819 | 1.7715 | 3 | 0 | 22 | 16.13 |
CN1C(=O)SC=C1[N+]([O-])=O | Cn1c([N+](=O)[O-])csc1=O | false | CC(C)C1CCC(C)C1C | O=c1[nH]ccs1 | 160.154 | 36.2144 | 0.355 | 5 | 0 | 14 | 65.14 |
CC(=C)C1=C(C)NC(=N)S1 | C=C(C)c1sc(=N)[nH]c1C | false | CC1CC(C)C(C(C)C)C1 | N=c1[nH]ccs1 | 154.238 | 43.9694 | 1.89719 | 2 | 2 | 20 | 39.64 |
CC#CCNNS(N)(=O)=O | CC#CCNNS(N)(=O)=O | true | CCCCCCC(C)(C)C | 163.202 | 37.6956 | -1.6926 | 3 | 3 | 19 | 84.22 | |
O=S1(=O)OCC2C(C#C)C12 | C#CC1C2COS(=O)(=O)C12 | false | CCC1C2CCC(C)(C)C12 | O=S1(=O)OCC2CC21 | 158.178 | 34.4728 | -0.4058 | 3 | 0 | 16 | 43.37 |
CC#CC1=CN=C(CO)S1 | CC#Cc1cnc(CO)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 153.206 | 40.5888 | 1.0068 | 3 | 1 | 17 | 33.12 |
CC(N)C1C=NNS1(=O)=O | CC(N)C1C=NNS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)CC=NN1 | 163.202 | 37.9849 | -1.379 | 4 | 2 | 19 | 84.55 |
C=CCCOC1=CN=CS1 | C=CCCOc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 155.222 | 42.423 | 2.098 | 3 | 0 | 19 | 22.12 |
O=C1NC2=C(S1)C1CC1O2 | O=c1[nH]c2c(s1)C1CC1O2 | false | CC1CC2CC3CC3C2C1 | O=c1[nH]c2c(s1)C1CC1O2 | 155.178 | 36.7137 | 0.6847 | 3 | 1 | 15 | 42.09 |
NC(=O)NNC1=CSC=C1 | NC(=O)NNc1ccsc1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 157.198 | 40.6608 | 0.7433 | 3 | 3 | 17 | 67.15 |
CN1CC(C#N)S(=O)(=O)N1 | CN1CC(C#N)S(=O)(=O)N1 | true | CCC1CC(C)CC1(C)C | O=S1(=O)CCNN1 | 161.186 | 34.0865 | -1.34162 | 4 | 1 | 17 | 73.2 |
NC1=C(C=CS1)C(=O)C=O | Nc1sccc1C(=O)C=O | false | CCC(C)C1CCCC1C | c1ccsc1 | 155.178 | 39.1259 | 0.7119 | 4 | 1 | 15 | 60.16 |
CC(C)CC1=NC(=O)SN1 | CC(C)Cc1nc(=O)s[nH]1 | false | CC(C)CC1CCC(C)C1 | O=c1nc[nH]s1 | 158.226 | 41.2767 | 1.0299 | 3 | 1 | 20 | 45.75 |
NC(=N)C(=O)C1=CSC=C1 | N=C(N)C(=O)c1ccsc1 | false | CC(C)C(C)C1CCCC1 | c1ccsc1 | 154.194 | 40.5636 | 0.86677 | 3 | 2 | 16 | 66.94 |
OC1C=CCC2=NSC=C12 | OC1C=CCc2nscc21 | false | CC1CCCC2CCCC12 | C1=CCc2nscc2C1 | 153.206 | 39.9178 | 1.2888 | 3 | 1 | 17 | 33.12 |
NCC(=C)CONC(N)=S | C=C(CN)CONC(N)=S | false | CCC(C)CCCC(C)C | 161.23 | 44.0675 | -0.7339 | 3 | 3 | 21 | 73.3 | |
O=S1(=O)C2CC1N=CNN2 | O=S1(=O)C2CC1NNC=N2 | false | CC1(C)C2CCCCC1C2 | O=S1(=O)C2CC1NNC=N2 | 161.186 | 35.8762 | -1.4068 | 5 | 2 | 17 | 70.56 |
NC1=NC2=C(S1)C(=C)OC2 | C=C1OCc2nc(N)sc21 | false | CC1CC2CCC(C)C2C1 | C=C1OCc2ncsc21 | 154.194 | 40.3494 | 1.2262 | 4 | 1 | 16 | 48.14 |
O=C1NNC(S1)=NC1CC1 | O=c1[nH][nH]c(=NC2CC2)s1 | false | CC1CCC(CC2CC2)C1 | O=c1[nH][nH]c(=NC2CC2)s1 | 157.198 | 37.8754 | -0.1724 | 3 | 2 | 17 | 61.01 |
CC1CCC2=C(N1)C=NS2 | CC1CCc2sncc2N1 | false | CC1CCC2CCCC2C1 | c1nsc2c1NCCC2 | 154.238 | 43.5197 | 1.8897 | 3 | 1 | 20 | 24.92 |
O=S1(=O)CCCOC=CO1 | O=S1(=O)CCCOC=CO1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CCCOC=CO1 | 164.182 | 34.5808 | 0.2243 | 4 | 0 | 18 | 52.6 |
CNNC(=S)N(C)C1CC1 | CNNC(=S)N(C)C1CC1 | true | CCCC(C)C(C)C1CC1 | C1CC1 | 159.258 | 45.5784 | 0.0895 | 2 | 2 | 23 | 27.3 |
CC1CC(NC(=S)N1)C#C | C#CC1CC(C)NC(=S)N1 | false | CCC1CC(C)CC(C)C1 | S=C1NCCCN1 | 154.238 | 45.5694 | 0.2445 | 1 | 2 | 20 | 24.06 |
O=COC1=CC=CS1(=O)=O | O=COC1=CC=CS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CC=C1 | 160.15 | 33.2918 | -0.0571 | 4 | 0 | 14 | 60.44 |
CN(CS(C)(=O)=O)C(N)=O | CN(CS(C)(=O)=O)C(N)=O | true | CC(C)C(C)CC(C)(C)C | 166.202 | 37.0572 | -1.001 | 3 | 1 | 20 | 80.47 | |
CN=C(N)C1CCS1(=O)=O | CN=C(N)C1CCS1(=O)=O | true | CCC(C)C1CCC1(C)C | O=S1(=O)CCC1 | 162.214 | 39.7382 | -0.8395 | 3 | 1 | 20 | 72.52 |
O=C1NCC2CS(=O)(=O)C12 | O=C1NCC2CS(=O)(=O)C12 | true | CC1CCC2CC(C)(C)C12 | O=C1NCC2CS(=O)(=O)C12 | 161.182 | 34.0745 | -1.4706 | 3 | 1 | 17 | 63.24 |
CC(C(N)CO)S(N)(=O)=O | CC(C(N)CO)S(N)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 168.218 | 37.6304 | -2.017 | 4 | 3 | 22 | 106.41 | |
CNC1=C(C)OC(C)=C1Cl | CNc1c(C)oc(C)c1Cl | false | CCC1C(C)CC(C)C1C | c1ccoc1 | 159.616 | 42.7387 | 2.59154 | 2 | 1 | 20 | 25.17 |
ON=CNC1=CNC=C1Cl | ON=CNc1c[nH]cc1Cl | false | CCCCC1CCCC1C | c1cc[nH]c1 | 159.576 | 39.7039 | 1.4975 | 2 | 3 | 16 | 60.41 |
CC(=C)N=C(N)S(C)(=O)=O | C=C(C)N=C(N)S(C)(=O)=O | false | CC(C)CC(C)C(C)(C)C | 162.214 | 41.2802 | -0.1207 | 3 | 1 | 20 | 72.52 | |
CC1(C)OC1C1=NC=NS1 | CC1(C)OC1c1ncns1 | false | CC1(C)CC1C1CCCC1 | c1nsc(C2CO2)n1 | 156.21 | 37.814 | 1.388 | 4 | 0 | 18 | 38.31 |
C1CCC(C1)C1=NSN=N1 | C1CCC(c2nnsn2)C1 | false | C1CCC(C2CCCC2)C1 | C1CCC(c2nnsn2)C1 | 155.226 | 38.913 | 1.5907 | 4 | 0 | 19 | 38.67 |
NCC1=CS(=O)(=O)N(O)C1 | NCC1=CS(=O)(=O)N(O)C1 | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)C=CCN1 | 164.186 | 34.5497 | -1.1364 | 4 | 2 | 18 | 83.63 |
CCNN=CS(=O)(=O)C=C | C=CS(=O)(=O)C=NNCC | false | CCCCCC(C)(C)CC | 162.214 | 41.2855 | 0.0975 | 4 | 1 | 20 | 58.53 | |
CC(CO)C1=C(Cl)C=NO1 | CC(CO)c1oncc1Cl | false | CCC(C)C1CCCC1C | c1cnoc1 | 161.588 | 37.0138 | 1.4238 | 3 | 1 | 18 | 46.26 |
NN=COC1=CSC=C1N | NN=COc1cscc1N | false | CCCCC1CCCC1C | c1ccsc1 | 157.198 | 42.0388 | 0.6111 | 5 | 2 | 17 | 73.63 |
CNCC1=NSC=C1C=O | CNCc1nscc1C=O | false | CCCC1CCCC1CC | c1cnsc1 | 156.21 | 40.2652 | 0.675 | 4 | 1 | 18 | 41.99 |
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