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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=C(Cl)C=C2OC=NN12 | Cc1c(Cl)cc2ocnn12 | false | CC1CC2CCCC2C1C | c1cc2ocnn2c1 | 156.572 | 37.205 | 1.88912 | 3 | 0 | 15 | 30.44 |
OC1=C(C=NS1)C1CNC1 | Oc1sncc1C1CNC1 | false | CC1CCCC1C1CCC1 | c1nscc1C1CNC1 | 156.21 | 39.3895 | 0.5355 | 4 | 2 | 18 | 45.15 |
CC1CC1C=NNC(N)=S | CC1CC1C=NNC(N)=S | true | CC(C)CCCC1CC1C | C1CC1 | 157.242 | 45.6841 | 0.4614 | 2 | 2 | 21 | 50.41 |
OC1=C(SN=C1)C(=C)C=O | C=C(C=O)c1sncc1O | false | CCC(C)C1CCCC1C | c1cnsc1 | 155.178 | 38.8768 | 1.0608 | 4 | 1 | 15 | 50.19 |
CC1=C(C)C(=NS1)[N+]([O-])=O | Cc1snc([N+](=O)[O-])c1C | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 158.182 | 38.2424 | 1.66814 | 4 | 0 | 16 | 56.03 |
CC(NC(N)=S)C=CC#N | CC(C=CC#N)NC(N)=S | false | CCCCC(C)CC(C)C | 155.226 | 44.1361 | 0.28788 | 2 | 2 | 19 | 61.84 | |
CN=C1N=CN(C)C=C1Cl | CN=c1ncn(C)cc1Cl | false | CCC1CCC(C)CC1C | N=c1cc[nH]cn1 | 157.604 | 39.705 | 0.604 | 3 | 0 | 18 | 30.18 |
CC12CC1OS(=O)(=O)CC2 | CC12CCS(=O)(=O)OC1C2 | false | CC1(C)CCC2(C)CC2C1 | O=S1(=O)CCC2CC2O1 | 162.21 | 36.0008 | 0.5151 | 3 | 0 | 20 | 43.37 |
CC1NC2=C(SN=N2)C1=C | C=C1c2snnc2NC1C | false | CC1CC2CCCC2C1C | C=C1CNc2nnsc21 | 153.21 | 42.0277 | 1.3653 | 4 | 1 | 17 | 37.81 |
C1C=CON2C=CSC2=N1 | C1=CON2C=CSC2=NC1 | false | C1CCC2CCCC2CC1 | C1=CON2C=CSC2=NC1 | 154.194 | 41.097 | 1.3213 | 4 | 0 | 16 | 24.83 |
CCC(C=CC)S(C)(=O)=O | CC=CC(CC)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 162.254 | 43.7368 | 1.3857 | 2 | 0 | 24 | 34.14 | |
CC1C(O)C1CS(N)(=O)=O | CC1C(O)C1CS(N)(=O)=O | true | CC1C(C)C1CC(C)(C)C | C1CC1 | 165.214 | 36.635 | -1.0983 | 3 | 2 | 21 | 80.39 |
CCC(C)NCS(C)(=O)=O | CCC(C)NCS(C)(=O)=O | true | CCC(C)CCC(C)(C)C | 165.258 | 42.5995 | 0.3766 | 3 | 1 | 25 | 46.17 | |
ClC1=CSN=C1C(=O)C#C | C#CC(=O)c1nscc1Cl | false | CCC(C)C1CCCC1C | c1cnsc1 | 171.608 | 40.2875 | 1.6124 | 3 | 0 | 12 | 29.96 |
CC(N)(C=C)C1=NC=CS1 | C=CC(C)(N)c1nccs1 | false | CCC(C)(C)C1CCCC1 | c1cscn1 | 154.238 | 43.8504 | 1.503 | 3 | 1 | 20 | 38.91 |
N=CN1CCN(C=O)C1=S | N=CN1CCN(C=O)C1=S | true | CCC1CCC(CC)C1C | S=C1NCCN1 | 157.198 | 40.8577 | -0.34763 | 3 | 1 | 17 | 47.4 |
NCC1CN1C1=CSC=C1 | NCC1CN1c1ccsc1 | false | CCC1CC1C1CCCC1 | c1cc(N2CC2)cs1 | 154.238 | 44.5074 | 0.8954 | 3 | 1 | 20 | 29.03 |
CNC1=C(CN)SC(O)=C1 | CNc1cc(O)sc1CN | false | CCC1CC(C)CC1CC | c1ccsc1 | 158.226 | 43.4219 | 0.9541 | 4 | 3 | 20 | 58.28 |
CC(=CC1=NN=NS1)C#C | C#CC(C)=Cc1nnns1 | false | CCC(C)CC1CCCC1 | c1nnns1 | 151.194 | 40.188 | 0.9696 | 4 | 0 | 15 | 38.67 |
CC1OCS(=O)(=O)NC1=N | CC1OCS(=O)(=O)NC1=N | true | CC1CCC(C)(C)CC1C | N=C1COCS(=O)(=O)N1 | 164.186 | 35.1962 | -0.74073 | 4 | 2 | 18 | 79.25 |
ClC1=C(NNC1=O)C1CC1 | O=c1[nH][nH]c(C2CC2)c1Cl | false | CC1CCC(C2CC2)C1C | O=c1cc(C2CC2)[nH][nH]1 | 158.588 | 38.3984 | 1.2338 | 1 | 2 | 17 | 48.65 |
CC1C2CC1(N)S(=O)(=O)O2 | CC1C2CC1(N)S(=O)(=O)O2 | true | CC1C2CC(C)(C)C1(C)C2 | O=S1(=O)OC2CC1C2 | 163.198 | 34.4922 | -0.5902 | 4 | 1 | 19 | 69.39 |
N=CN1C=CCONC1=S | N=CN1C=CCONC1=S | true | CCC1CCCCCC1C | S=C1NC=CCON1 | 157.198 | 41.4484 | 0.22887 | 3 | 2 | 17 | 48.35 |
NC1CCC2=C1SC(=O)N2 | NC1CCc2[nH]c(=O)sc21 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2c(s1)CCC2 | 156.21 | 40.1891 | 0.3824 | 3 | 2 | 18 | 58.88 |
NC(=S)NN=CC#CCO | NC(=S)NN=CC#CCO | true | CCCCCCCC(C)C | 157.198 | 43.2749 | -1.1989 | 3 | 3 | 17 | 70.64 | |
N=CC1=CNNCS1(=O)=O | N=CC1=CNNCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)C=CNNC1 | 161.186 | 36.9249 | -1.04253 | 5 | 3 | 17 | 82.05 |
O=CCC1=C(SC=C1)C#C | C#Cc1sccc1CC=O | false | CCCC1CCCC1CC | c1ccsc1 | 150.202 | 42.022 | 1.4708 | 2 | 0 | 16 | 17.07 |
OCC1=NC2=C(S1)C=CN2 | OCc1nc2[nH]ccc2s1 | false | CCC1CC2CCCC2C1 | c1cc2scnc2[nH]1 | 154.194 | 39.8935 | 1.1167 | 3 | 2 | 16 | 48.91 |
CC(=C)C1=CNC(S1)=NN | C=C(C)c1c[nH]c(=NN)s1 | false | CCC1CCC(C(C)C)C1 | N=c1[nH]ccs1 | 155.226 | 43.1281 | 0.8837 | 3 | 2 | 19 | 54.17 |
CN(CC=C(C)C)C(N)=S | CC(C)=CCN(C)C(N)=S | false | CC(C)CCC(C)C(C)C | 158.27 | 48.8464 | 1.128 | 1 | 1 | 24 | 29.26 | |
O=S1(=O)COCC11CNC1 | O=S1(=O)COCC12CNC2 | false | CC1(C)CCCC12CCC2 | O=S1(=O)COCC12CNC2 | 163.198 | 35.3395 | -1.2691 | 4 | 1 | 19 | 55.4 |
COC1=CC(Cl)=C(O)C=N1 | COc1cc(Cl)c(O)cn1 | false | CCC1CCC(C)C(C)C1 | c1ccncc1 | 159.572 | 37.4638 | 1.4492 | 3 | 1 | 16 | 42.35 |
CCN(C)C1=C(O)SN=C1 | CCN(C)c1cnsc1O | false | CCC(C)C1CCCC1C | c1cnsc1 | 158.226 | 42.7228 | 1.3048 | 4 | 1 | 20 | 36.36 |
NC1CCC2=C(C1)N=NS2 | NC1CCc2snnc2C1 | false | CC1CCC2CCCC2C1 | C1CCc2snnc2C1 | 155.226 | 39.9094 | 0.3541 | 4 | 1 | 19 | 51.8 |
CC=C1C=CC2=C1SC=N2 | CC=C1C=Cc2ncsc21 | false | CCC1CCC2CCCC12 | C=C1C=Cc2ncsc21 | 149.218 | 44.799 | 2.5732 | 2 | 0 | 17 | 12.89 |
CC1(CNC(=S)N1O)C#C | C#CC1(C)CNC(=S)N1O | false | CCC1(C)CCC(C)C1C | S=C1NCCN1 | 156.21 | 41.4642 | -0.0424 | 2 | 2 | 18 | 35.5 |
CNCC1CC(C)S1(=O)=O | CNCC1CC(C)S1(=O)=O | true | CCCC1CC(C)C1(C)C | O=S1(=O)CCC1 | 163.242 | 40.7135 | -0.2186 | 3 | 1 | 23 | 46.17 |
CC1=C(CO)OC(N)=C1Cl | Cc1c(CO)oc(N)c1Cl | false | CCC1CC(C)C(C)C1C | c1ccoc1 | 161.588 | 38.7902 | 1.31592 | 3 | 2 | 18 | 59.39 |
OC1C2NC(=S)NC1C=C2 | OC1C2C=CC1NC(=S)N2 | false | CC1CC2CCC(C1)C2C | S=C1NC2C=CC(C2)N1 | 156.21 | 41.5922 | -0.868 | 2 | 3 | 18 | 44.29 |
NC(=N)C1=CSC(C=O)=N1 | N=C(N)c1csc(C=O)n1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 155.182 | 38.5176 | 0.23967 | 4 | 2 | 15 | 79.83 |
CN1CC2=C(C1)SC(=N)N2 | CN1Cc2[nH]c(=N)sc2C1 | false | CC1CC2CC(C)CC2C1 | N=c1[nH]c2c(s1)CNC2 | 155.226 | 39.6954 | 0.50107 | 3 | 2 | 19 | 42.88 |
CCC1=CC(=O)SN1N=C | C=Nn1sc(=O)cc1CC | false | CCC1CC(C)CC1CC | O=c1cc[nH]s1 | 156.21 | 42.904 | 0.9359 | 4 | 0 | 18 | 34.36 |
O=S1(=O)CC2CC(CN2)O1 | O=S1(=O)CC2CC(CN2)O1 | true | CC1(C)CC2CCC(C2)C1 | O=S1(=O)CC2CC(CN2)O1 | 163.198 | 35.0675 | -0.9231 | 4 | 1 | 19 | 55.4 |
CN(C)C1=C(C)SC(=O)N1 | Cc1sc(=O)[nH]c1N(C)C | false | CC1CC(C)C(C(C)C)C1 | O=c1[nH]ccs1 | 158.226 | 44.0037 | 0.81082 | 3 | 1 | 20 | 36.1 |
NC1CC1C1=CSC(O)=C1 | NC1CC1c1csc(O)c1 | false | CC1CCC(C2CC2C)C1 | c1cc(C2CC2)cs1 | 155.222 | 41.3172 | 1.2683 | 3 | 2 | 19 | 46.25 |
CNN1SC(=CC1=N)C#N | CNn1sc(C#N)cc1=N | false | CCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 154.198 | 38.1634 | 0.07405 | 5 | 2 | 16 | 64.6 |
O=S1(=O)C=CCC2CC1N2 | O=S1(=O)C=CCC2CC1N2 | true | CC1(C)CCCC2CC1C2 | O=S1(=O)C=CCC2CC1N2 | 159.21 | 38.0055 | 0.0066 | 3 | 1 | 19 | 46.17 |
CC(=O)CC1CNC(=S)N1 | CC(=O)CC1CNC(=S)N1 | true | CC(C)CC1CCC(C)C1 | S=C1NCCN1 | 158.226 | 42.8224 | -0.1882 | 2 | 2 | 20 | 41.13 |
COC1=C(SC=N1)C(N)=N | COc1ncsc1C(=N)N | false | CCC1CCCC1C(C)C | c1cscn1 | 157.198 | 39.6821 | 0.43577 | 4 | 2 | 17 | 71.99 |
COC1=NN(C=C)C(=N)S1 | C=Cn1nc(OC)sc1=N | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ncs1 | 157.198 | 38.8977 | 0.53317 | 5 | 1 | 17 | 50.9 |
NN=CN1CC2=CSC=C12 | NN=CN1Cc2cscc21 | false | CCCC1CC2CCCC12 | c1scc2c1CN2 | 153.21 | 43.1814 | 0.9701 | 3 | 1 | 17 | 41.62 |
CCC1=C(C)C=C(OC)S1 | CCc1sc(OC)cc1C | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 156.25 | 44.986 | 2.62752 | 2 | 0 | 22 | 9.23 |
NS(=O)(=O)C12CN(C1)CC2 | NS(=O)(=O)C12CCN(C1)C2 | false | CC(C)(C)C12CCC(C1)C2 | C1CN2CC1C2 | 162.214 | 36.8952 | -1.267 | 3 | 1 | 20 | 63.4 |
NS(=O)(=O)C(=C)C#CC=C | C=CC#CC(=C)S(N)(=O)=O | false | CCCCC(C)C(C)(C)C | 157.194 | 40.2202 | -0.022 | 2 | 1 | 17 | 60.16 | |
CC1C(NC(N)=S)C1C#C | C#CC1C(C)C1NC(N)=S | false | CCC1C(C)C1CC(C)C | C1CC1 | 154.238 | 45.1961 | 0.0873 | 1 | 2 | 20 | 38.05 |
NC1=C(O)C(=CS1)N1CC1 | Nc1scc(N2CC2)c1O | false | CC1CCC(C2CC2)C1C | c1cc(N2CC2)cs1 | 156.21 | 42.6092 | 0.8559 | 4 | 2 | 18 | 49.26 |
OCC1=C(Cl)C(C=C)=NO1 | C=Cc1noc(CO)c1Cl | false | CCC1CCC(CC)C1C | c1cnoc1 | 159.572 | 37.5268 | 1.4633 | 3 | 1 | 16 | 46.26 |
CN1C(=C)OCCS1(=O)=O | C=C1OCCS(=O)(=O)N1C | false | CC1CCCC(C)(C)C1C | C=C1NS(=O)(=O)CCO1 | 163.198 | 36.6418 | -0.2506 | 3 | 0 | 19 | 46.61 |
CN=C1C=CSN1C(C)C | CN=c1ccsn1C(C)C | false | CCC1CCCC1C(C)C | N=c1ccs[nH]1 | 156.254 | 44.181 | 1.661 | 3 | 0 | 22 | 17.29 |
CC1CN2C1C(C)NC2=S | CC1CN2C(=S)NC(C)C12 | false | CC1CC(C)C2C(C)CC12 | S=C1NCC2CCN12 | 156.254 | 44.8537 | 0.5833 | 1 | 1 | 22 | 15.27 |
N=C1CCC=CS(=O)(=O)N1 | N=C1CCC=CS(=O)(=O)N1 | true | CC1CCCCC(C)(C)C1 | N=C1CCC=CS(=O)(=O)N1 | 160.198 | 38.1562 | 0.19057 | 3 | 2 | 18 | 70.02 |
OCC1CN=C2SNC=C12 | OCC1CN=C2SNC=C21 | false | CCC1CCC2CCCC12 | C1=C2CCN=C2SN1 | 156.21 | 41.6875 | 0.1423 | 4 | 2 | 18 | 44.62 |
C=C1CON2C(=N)SN=C12 | C=C1COn2c1nsc2=N | false | CC1CCC2C(C)CCC12 | C=C1COn2c1nsc2=N | 155.182 | 36.4397 | -0.12053 | 5 | 1 | 15 | 50.9 |
COC1=CC(=NS1)C#CC | CC#Cc1cc(OC)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 153.206 | 41.218 | 1.5231 | 3 | 0 | 17 | 22.12 |
C=C1C=NC2=C1SC(=O)N2 | C=C1C=Nc2[nH]c(=O)sc21 | false | CC1CC2CCC(C)C2C1 | C=C1C=Nc2[nH]c(=O)sc21 | 152.178 | 42.1257 | 1.1655 | 3 | 1 | 14 | 45.22 |
CC1=C(N)SC(CN)=C1O | Cc1c(N)sc(CN)c1O | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 158.226 | 43.0246 | 0.80302 | 4 | 3 | 20 | 72.27 |
N=C1NNC2=CSC=C2O1 | N=C1NNc2cscc2O1 | false | CC1CCC2CCCC2C1 | N=C1NNc2cscc2O1 | 155.182 | 39.4321 | 0.99177 | 4 | 3 | 15 | 57.14 |
OS(=O)(=O)C1NCC1C#C | C#CC1CNC1S(=O)(=O)O | false | CCC1CCC1C(C)(C)C | C1CNC1 | 161.182 | 35.6623 | -0.9471 | 3 | 2 | 17 | 66.4 |
NC(=S)N1C2CC2OC1=C | C=C1OC2CC2N1C(N)=S | false | CC(C)C1C(C)CC2CC21 | C=C1NC2CC2O1 | 156.21 | 41.0424 | 0.1743 | 2 | 1 | 18 | 38.49 |
CC(O)C#CC1=CN=CS1 | CC(O)C#Cc1cncs1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 153.206 | 40.6728 | 0.8754 | 3 | 1 | 17 | 33.12 |
C=C1CCC2=C1SC(=O)S2 | C=C1CCc2sc(=O)sc21 | false | CC1CC2CCC(C)C2C1 | C=C1CCc2sc(=O)sc21 | 170.258 | 45.821 | 2.1292 | 3 | 0 | 16 | 17.07 |
CC1=NC(=CC=C1Cl)C#N | Cc1nc(C#N)ccc1Cl | false | CCC1CCC(C)C(C)C1 | c1ccncc1 | 152.584 | 38.699 | 1.9151 | 2 | 0 | 15 | 36.68 |
CC(C)N=C1SC=CN1N | CC(C)N=c1sccn1N | false | CC(C)CC1CCCC1C | N=c1[nH]ccs1 | 157.242 | 43.1584 | 0.5725 | 4 | 1 | 21 | 43.31 |
CN(C)C1=C(O)NC=C1Cl | CN(C)c1c(Cl)c[nH]c1O | false | CC(C)C1C(C)CCC1C | c1cc[nH]c1 | 160.604 | 41.7945 | 1.4397 | 2 | 2 | 19 | 39.26 |
CNN1CC(CO)NC1=S | CNN1CC(CO)NC1=S | true | CCC1CC(C)C(CC)C1 | S=C1NCCN1 | 161.23 | 42.3732 | -1.3282 | 3 | 3 | 21 | 47.53 |
ClC1=C(ON=C1C#N)C=C | C=Cc1onc(C#N)c1Cl | false | CCC1CCC(CC)C1C | c1cnoc1 | 154.556 | 36.319 | 1.84268 | 3 | 0 | 13 | 49.82 |
CNS(=O)(=O)C(CN)=CC | CC=C(CN)S(=O)(=O)NC | false | CCC(CC)C(C)(C)CC | 164.23 | 40.7909 | -0.6019 | 3 | 2 | 22 | 72.19 | |
OC1C2=CC=NN2S1(=O)=O | O=S1(=O)C(O)c2ccnn21 | false | CC1C2CCCC2C1(C)C | O=S1(=O)Cc2ccnn21 | 160.154 | 31.5046 | -0.9345 | 5 | 1 | 14 | 72.19 |
CC#CC1OC1S(N)(=O)=O | CC#CC1OC1S(N)(=O)=O | true | CCCC1CC1C(C)(C)C | C1CO1 | 161.182 | 35.2182 | -0.9769 | 3 | 1 | 17 | 72.69 |
CCC(CS(O)(=O)=O)C=C | C=CC(CC)CS(=O)(=O)O | false | CCC(CC)CC(C)(C)C | 164.226 | 40.3936 | 1.0864 | 2 | 1 | 22 | 54.37 | |
CC1(O)C=CC2=CSN=C12 | CC1(O)C=Cc2csnc21 | false | CC1(C)CCC2CCCC21 | C1=Cc2csnc2C1 | 153.206 | 40.7188 | 1.3774 | 3 | 1 | 17 | 33.12 |
OCCC1=CCNC(=S)N1 | OCCC1=CCNC(=S)N1 | true | CCCC1CCCC(C)C1 | S=C1NC=CCN1 | 158.226 | 43.5222 | -0.2696 | 2 | 3 | 20 | 44.29 |
NCC1=NC2=CSC=C2O1 | NCc1nc2cscc2o1 | false | CCC1CC2CCCC2C1 | c1nc2cscc2o1 | 154.194 | 39.7774 | 1.348 | 4 | 1 | 16 | 52.05 |
CC1(CCC1)S(=O)(=O)C=O | CC1(S(=O)(=O)C=O)CCC1 | false | CCC(C)(C)C1(C)CCC1 | C1CCC1 | 162.21 | 37.9263 | 0.534 | 3 | 0 | 20 | 51.21 |
CCC(=N)N1C=C(Cl)C=N1 | CCC(=N)n1cc(Cl)cn1 | false | CCC(C)C1CCC(C)C1 | c1cn[nH]c1 | 157.604 | 40.6527 | 1.77187 | 3 | 1 | 18 | 41.67 |
CCCC1=NC(CO)=CS1 | CCCc1nc(CO)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 157.238 | 42.0318 | 1.5879 | 3 | 1 | 21 | 33.12 |
COC1CC1N(N)C(N)=S | COC1CC1N(N)C(N)=S | true | CCC1CC1C(C)C(C)C | C1CC1 | 161.23 | 42.0138 | -0.807 | 3 | 2 | 21 | 64.51 |
OC1=CC2=C(SC=N2)C=N1 | Oc1cc2ncsc2cn1 | false | CC1CCC2CCCC2C1 | c1cc2ncsc2cn1 | 152.178 | 39.0798 | 1.3969 | 4 | 1 | 14 | 46.01 |
CC1=NC(NCC=O)=NS1 | Cc1nc(NCC=O)ns1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 157.198 | 39.1997 | 0.45732 | 5 | 1 | 17 | 54.88 |
CN1NC2COC2S1(=O)=O | CN1NC2COC2S1(=O)=O | true | CC1CC2CCC2C1(C)C | O=S1(=O)NNC2COC21 | 164.186 | 33.3465 | -1.5089 | 4 | 1 | 18 | 58.64 |
NN=C1OC(CC=C)=CS1 | C=CCc1csc(=NN)o1 | false | CCCC1CCC(CC)C1 | N=c1occs1 | 156.21 | 40.2364 | 0.844 | 4 | 1 | 18 | 51.52 |
C(N1CCC1)C1=CC=NS1 | c1cc(CN2CCC2)sn1 | false | C1CCC(CC2CCC2)C1 | c1cc(CN2CCC2)sn1 | 154.238 | 42.008 | 1.3488 | 3 | 0 | 20 | 16.13 |
CC1NCC(CO)S1(=O)=O | CC1NCC(CO)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CCNC1 | 165.214 | 37.2583 | -1.2887 | 4 | 2 | 21 | 66.4 |
NC1CC=CC1NC(N)=S | NC(=S)NC1C=CCC1N | false | CC(C)CC1CCCC1C | C1=CCCC1 | 157.242 | 45.4415 | -0.5246 | 2 | 3 | 21 | 64.07 |
CC=CCC1=COC(=O)S1 | CC=CCc1coc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1occs1 | 156.206 | 41.373 | 1.8199 | 3 | 0 | 18 | 30.21 |
NC=C(C=O)C1=NC=CS1 | NC=C(C=O)c1nccs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 154.194 | 40.3424 | 0.6416 | 4 | 1 | 16 | 55.98 |
CC1N=C(N)C(C)S1(=O)=O | CC1N=C(N)C(C)S1(=O)=O | true | CC1CC(C)C(C)(C)C1C | O=S1(=O)CC=NC1 | 162.214 | 39.4662 | -0.4935 | 4 | 1 | 20 | 72.52 |
CCCC=CN(N)C(N)=S | CCCC=CN(N)C(N)=S | true | CCCCCC(C)C(C)C | 159.258 | 46.8598 | 0.7195 | 2 | 2 | 23 | 55.28 | |
OCC#CCC1=NSC=C1 | OCC#CCc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 153.206 | 40.6798 | 0.6813 | 3 | 1 | 17 | 33.12 |
C=C(OS(=O)(=O)C#C)C#N | C#CS(=O)(=O)OC(=C)C#N | false | CCC(C)CC(C)(C)CC | 157.15 | 33.5908 | -0.03922 | 4 | 0 | 13 | 67.16 |
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