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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
O=C1CNC2=NSC=C2C1 | O=C1CNc2nscc2C1 | false | CC1CCC2CCCC2C1 | O=C1CNc2nscc2C1 | 154.194 | 39.3147 | 0.6802 | 4 | 1 | 16 | 41.99 |
CCC=CCC1=CSC=C1 | CCC=CCc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 152.262 | 47.454 | 3.2568 | 1 | 0 | 22 | 0 |
O=S1(=O)OC=CCC2NC12 | O=S1(=O)OC=CCC2NC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)OC=CCC2NC21 | 161.182 | 34.4735 | -0.4519 | 4 | 1 | 17 | 65.31 |
ON=C1SC=C(CC#C)S1 | C#CCc1csc(=NO)s1 | false | CCCC1CCC(CC)C1 | N=c1sccs1 | 171.246 | 42.0825 | 1.2752 | 4 | 1 | 15 | 32.59 |
CCNC1=NC(OC)=CS1 | CCNc1nc(OC)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 158.226 | 42.8297 | 1.5835 | 4 | 1 | 20 | 34.15 |
NCS(=O)(=O)NCCC=C | C=CCCNS(=O)(=O)CN | false | CCCCCC(C)(C)CC | 164.23 | 40.7909 | -0.6019 | 3 | 2 | 22 | 72.19 | |
CC1=C(O)N2CCN=C2S1 | CC1=C(O)N2CCN=C2S1 | true | CC1CC2CCCC2C1C | C1=CN2CCN=C2S1 | 156.21 | 41.9278 | 1.1518 | 4 | 1 | 18 | 35.83 |
CNC1C2OCS(=O)(=O)C12 | CNC1C2OCS(=O)(=O)C12 | true | CCC1C2CCC(C)(C)C12 | O=S1(=O)COC2CC21 | 163.198 | 35.2955 | -1.2723 | 4 | 1 | 19 | 55.4 |
OCC1=C2SC=CN2N=C1 | OCc1cnn2ccsc12 | false | CCC1CCC2CCCC12 | c1cc2sccn2n1 | 154.194 | 38.9918 | 0.8881 | 4 | 1 | 16 | 37.53 |
CCOC1=C(O)SN=C1C | CCOc1c(C)nsc1O | false | CCCC1C(C)CCC1C | c1cnsc1 | 159.21 | 39.6848 | 1.55582 | 4 | 1 | 19 | 42.35 |
CC(=N)N1SC=C(O)C1=N | CC(=N)n1scc(O)c1=N | false | CC(C)C1CCC(C)C1C | N=c1ccs[nH]1 | 157.198 | 38.6272 | 0.57994 | 5 | 3 | 17 | 72.86 |
NC1=C2N(O)C=NC2=CS1 | Nc1scc2ncn(O)c12 | false | CC1CCC2CCC(C)C12 | c1nc2cscc2[nH]1 | 155.182 | 39.2069 | 0.9173 | 5 | 2 | 15 | 64.07 |
CN1SC(=O)C(=N1)C1CC1 | Cn1nc(C2CC2)c(=O)s1 | false | CC1CC(C)C(C2CC2)C1 | O=c1s[nH]nc1C1CC1 | 156.21 | 39.33 | 0.7192 | 4 | 0 | 18 | 34.89 |
CCC1CN1C1=NN=CS1 | CCC1CN1c1nncs1 | false | CCC1CC1C1CCCC1 | c1nnc(N2CC2)s1 | 155.226 | 41.334 | 1.1367 | 4 | 0 | 19 | 28.79 |
CC1CS(=O)(=O)N(N)C=N1 | CC1CS(=O)(=O)N(N)C=N1 | true | CC1CCC(C)C(C)(C)C1 | O=S1(=O)CCN=CN1 | 163.202 | 37.7672 | -1.0777 | 4 | 1 | 19 | 75.76 |
CC(=O)NN1C=C(Cl)C=N1 | CC(=O)Nn1cc(Cl)cn1 | false | CC(C)CC1CCC(C)C1 | c1cn[nH]c1 | 159.576 | 37.2787 | 0.6265 | 3 | 1 | 16 | 46.92 |
C=CC1CN=CNC(=S)N1 | C=CC1CN=CNC(=S)N1 | true | CCC1CCCCC(C)C1 | S=C1NC=NCCN1 | 155.226 | 46.2134 | 0.047 | 2 | 2 | 19 | 36.42 |
CN=CN1C=C(N)SC1=O | CN=Cn1cc(N)sc1=O | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 157.198 | 42.8054 | -0.0018 | 5 | 1 | 17 | 60.38 |
COC1=C(OC=C)N=CS1 | C=COc1ncsc1OC | false | CCCC1CCCC1CC | c1cscn1 | 157.194 | 39.491 | 1.674 | 4 | 0 | 17 | 31.35 |
OC1C=CCC2=CSC=C12 | OC1C=CCc2cscc21 | false | CC1CCCC2CCCC12 | C1=CCc2cscc2C1 | 152.218 | 42.1228 | 1.8938 | 2 | 1 | 18 | 20.23 |
ON=CNCC1=CC=NS1 | ON=CNCc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 157.198 | 39.2322 | 0.6502 | 4 | 2 | 17 | 57.51 |
CC1=NSC2=C1C=CC2=O | Cc1nsc2c1C=CC2=O | false | CC1CCC2C(C)CCC12 | O=C1C=Cc2cnsc21 | 151.19 | 40.2155 | 1.66102 | 3 | 0 | 15 | 29.96 |
COCCC1CNC(=S)N1 | COCCC1CNC(=S)N1 | true | CCCCC1CCC(C)C1 | S=C1NCCN1 | 160.242 | 44.0174 | -0.1308 | 2 | 2 | 22 | 33.29 |
O=S1(=O)CCNN=CC=C1 | O=S1(=O)C=CC=NNCC1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=CC=NNCC1 | 160.198 | 39.4215 | -0.4961 | 4 | 1 | 18 | 58.53 |
OCC12CC1CS(=O)(=O)C2 | O=S1(=O)CC2CC2(CO)C1 | false | CCC12CC1CC(C)(C)C2 | O=S1(=O)CC2CC2C1 | 162.21 | 36.2796 | -0.5866 | 3 | 1 | 20 | 54.37 |
CN(CC1=CN=NS1)C=O | CN(C=O)Cc1cnns1 | false | CCC(C)CC1CCCC1 | c1csnn1 | 157.198 | 37.44 | 0.1263 | 4 | 0 | 17 | 46.09 |
ClC1=CON=C1C1CCO1 | Clc1conc1C1CCO1 | false | CC1CCCC1C1CCC1 | c1cc(C2CCO2)no1 | 159.572 | 34.823 | 1.7894 | 3 | 0 | 16 | 35.26 |
N=C1NC=CCCS1(=O)=O | N=C1NC=CCCS1(=O)=O | true | CC1CCCCCC1(C)C | N=C1NC=CCCS1(=O)=O | 160.198 | 38.4062 | -0.15703 | 3 | 2 | 18 | 70.02 |
CC(C)=CC1=C(O)SN=C1 | CC(C)=Cc1cnsc1O | false | CC(C)CC1CCCC1C | c1cnsc1 | 155.222 | 43.1038 | 2.2719 | 3 | 1 | 19 | 33.12 |
CN(CC#C)C1=CSN=C1 | C#CCN(C)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 152.222 | 44.217 | 1.2125 | 3 | 0 | 18 | 16.13 |
COCCC1=C(O)SC=C1 | COCCc1ccsc1O | false | CCCCC1CCCC1C | c1ccsc1 | 158.222 | 41.5638 | 1.6426 | 3 | 1 | 20 | 29.46 |
CC(=C)CS(=O)(=O)N1CC1 | C=C(C)CS(=O)(=O)N1CC1 | false | CC(C)CC(C)(C)C1CC1 | C1CN1 | 161.226 | 40.1738 | 0.2079 | 2 | 0 | 21 | 37.15 |
CC(CCO)C1=NN=CS1 | CC(CCO)c1nncs1 | false | CCCC(C)C1CCCC1 | c1nncs1 | 158.226 | 40.0268 | 1.024 | 4 | 1 | 20 | 46.01 |
CC=C1CNC(=S)NC=C1 | CC=C1C=CNC(=S)NC1 | false | CCC1CCCC(C)CC1 | C=C1C=CNC(=S)NC1 | 154.238 | 46.6334 | 0.9241 | 1 | 2 | 20 | 24.06 |
O=C1OC2=C(S1)C1CC1C2 | O=c1oc2c(s1)C1CC1C2 | false | CC1CC2CC3CC3C2C1 | O=c1oc2c(s1)C1CC1C2 | 154.19 | 37.407 | 1.3609 | 3 | 0 | 16 | 30.21 |
C=C1NC(=S)NOC1C#C | C#CC1ONC(=S)NC1=C | false | CCC1CCC(C)CC1C | C=C1CONC(=S)N1 | 154.194 | 41.7154 | -0.0888 | 2 | 2 | 16 | 33.29 |
NS(=O)(=O)N1CCC=CC1 | NS(=O)(=O)N1CC=CCC1 | false | CC(C)(C)C1CCCCC1 | C1=CCNCC1 | 162.214 | 38.4372 | -0.5482 | 2 | 1 | 20 | 63.4 |
C=C1OC2=C(C=C1)N=NS2 | C=C1C=Cc2nnsc2O1 | false | CC1CCC2CCCC2C1 | C=C1C=Cc2nnsc2O1 | 152.178 | 38.711 | 1.4574 | 4 | 0 | 14 | 35.01 |
CNC1=NC2=C(S1)N=CO2 | CNc1nc2ocnc2s1 | false | CCC1CC2CCCC2C1 | c1nc2scnc2o1 | 155.182 | 39.2277 | 1.326 | 5 | 1 | 15 | 50.95 |
CS(=O)(=O)NC(=O)NC=C | C=CNC(=O)NS(C)(=O)=O | false | CCCC(C)CC(C)(C)C | 164.186 | 36.7082 | -0.6113 | 3 | 2 | 18 | 75.27 | |
N#CC1=CSC=C1C1CN1 | N#Cc1cscc1C1CN1 | false | CCC1CCCC1C1CC1 | c1cc(C2CN2)cs1 | 150.206 | 39.7777 | 1.26408 | 3 | 1 | 16 | 45.73 |
CC1=NSC2=C1C(=C)C=N2 | C=C1C=Nc2snc(C)c21 | false | CC1CCC2CCC(C)C12 | C=C1C=Nc2sncc21 | 150.206 | 44.037 | 2.18062 | 3 | 0 | 16 | 25.25 |
CCN1C=C2C=CSC2=N1 | CCn1cc2ccsc2n1 | false | CCC1CC2CCCC2C1 | c1cc2c[nH]nc2s1 | 152.222 | 43.284 | 2.1177 | 3 | 0 | 18 | 17.82 |
CC1=CC2=C(C1)C(=N)SN2 | CC1=Cc2[nH]sc(=N)c2C1 | false | CC1CC2CCC(C)C2C1 | N=c1s[nH]c2c1CC=C2 | 152.222 | 41.8794 | 1.51507 | 2 | 2 | 18 | 39.64 |
CNC(C)S(=O)(=O)C#CC | CC#CS(=O)(=O)C(C)NC | false | CCCC(C)(C)C(C)CC | 161.226 | 40.8915 | -0.0526 | 3 | 1 | 21 | 46.17 | |
N#CC1=C(SC=C1)C1CO1 | N#Cc1ccsc1C1CO1 | false | CCC1CCCC1C1CC1 | c1csc(C2CO2)c1 | 151.19 | 37.727 | 1.69108 | 3 | 0 | 15 | 36.32 |
O=S1(=O)OCC(C=C1)C#N | N#CC1C=CS(=O)(=O)OC1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)C=CCCO1 | 159.166 | 33.1148 | -0.00012 | 4 | 0 | 15 | 67.16 |
CNC12CC1COS2(=O)=O | CNC12CC1COS2(=O)=O | true | CCC12CC1CCC2(C)C | O=S1(=O)OCC2CC21 | 163.198 | 34.7695 | -0.718 | 4 | 1 | 19 | 55.4 |
CN=C(N1CC1)S(C)(=O)=O | CN=C(N1CC1)S(C)(=O)=O | true | CCC(C1CC1)C(C)(C)C | C1CN1 | 162.214 | 39.7758 | -0.6676 | 3 | 0 | 20 | 49.51 |
CC1=C(C(N)=N)C(O)=CS1 | Cc1scc(O)c1C(=N)N | false | CC(C)C1C(C)CCC1C | c1ccsc1 | 156.21 | 41.7369 | 1.04619 | 3 | 3 | 18 | 70.1 |
CCC(N)(CC)S(O)(=O)=O | CCC(N)(CC)S(=O)(=O)O | false | CCC(C)(CC)C(C)(C)C | 167.23 | 39.049 | 0.3492 | 3 | 2 | 23 | 80.39 | |
NC1=NC=C(Cl)C2=C1CO2 | Nc1ncc(Cl)c2c1CO2 | false | CC1CCC(C)C2CCC12 | c1cc2c(cn1)CO2 | 156.572 | 37.9914 | 1.2096 | 3 | 1 | 15 | 48.14 |
OC1CC1CC1=NSN=C1 | OC1CC1Cc1cnsn1 | false | CC1CC1CC1CCCC1 | c1nsnc1CC1CC1 | 156.21 | 37.7268 | 0.4614 | 4 | 1 | 18 | 46.01 |
CC1=CSC2=C1CNC2=N | Cc1csc2c1CNC2=N | false | CC1CCC2C(C)CCC12 | N=C1NCc2ccsc21 | 152.222 | 42.7244 | 1.48509 | 2 | 2 | 18 | 35.88 |
OC1=CSC2=C1CNC2=O | O=C1NCc2c(O)csc21 | false | CC1CCC2C(C)CCC12 | O=C1NCc2ccsc21 | 155.178 | 37.154 | 0.6971 | 3 | 2 | 15 | 49.33 |
NC(C1CC1)C1=NSN=C1 | NC(c1cnsn1)C1CC1 | false | CC(C1CCCC1)C1CC1 | c1nsnc1CC1CC1 | 155.226 | 39.5614 | 0.9479 | 4 | 1 | 19 | 51.8 |
CC1=CC=C(Cl)C(=N)N1N | Cc1ccc(Cl)c(=N)n1N | false | CC1CCC(C)C(C)C1C | N=c1cccc[nH]1 | 157.604 | 40.1841 | 0.64319 | 3 | 2 | 18 | 54.8 |
CN(C)C1=C(O)N=C(C)S1 | Cc1nc(O)c(N(C)C)s1 | false | CC1CC(C)C(C(C)C)C1 | c1cscn1 | 158.226 | 42.8428 | 1.22312 | 4 | 1 | 20 | 36.36 |
OCCCC1=CC=C(O)S1 | OCCCc1ccc(O)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 158.222 | 41.3906 | 1.3786 | 3 | 2 | 20 | 40.46 |
COS(=O)(=O)CC1(C)CO1 | COS(=O)(=O)CC1(C)CO1 | true | CCC(C)(C)CC1(C)CC1 | C1CO1 | 166.198 | 35.1528 | -0.2485 | 4 | 0 | 20 | 55.9 |
CON1C=CS(=O)(=O)C1=N | CON1C=CS(=O)(=O)C1=N | true | CCC1CCC(C)(C)C1C | N=C1NC=CS1(=O)=O | 162.17 | 34.6345 | -0.31583 | 4 | 1 | 16 | 70.46 |
O=S1(=O)CNC2=NOC=C12 | O=S1(=O)CNc2nocc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CNc2nocc21 | 160.154 | 32.1785 | -0.1687 | 5 | 1 | 14 | 72.2 |
CC1C2N1S(=O)(=O)C=C2N | CC1C2C(N)=CS(=O)(=O)N12 | false | CC1CC(C)(C)C2C(C)C12 | O=S1(=O)C=CC2CN21 | 160.198 | 36.2792 | -0.7974 | 3 | 1 | 18 | 63.17 |
ONC(=S)NC1CCNC1 | ONC(=S)NC1CCNC1 | true | CCC(C)CC1CCCC1 | C1CCNC1 | 161.23 | 41.9306 | -0.7984 | 3 | 4 | 21 | 56.32 |
CC(C)(OC=C)S(O)(=O)=O | C=COC(C)(C)S(=O)(=O)O | false | CCCC(C)(C)C(C)(C)C | 166.198 | 36.9096 | 0.7704 | 3 | 1 | 20 | 63.6 | |
CC(=C)C1=NC(C=O)=CS1 | C=C(C)c1nc(C=O)cs1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 153.206 | 42.2095 | 1.9887 | 3 | 0 | 17 | 29.96 |
O=S1(=O)OCC2=C1CCC2 | O=S1(=O)OCC2=C1CCC2 | true | CC1(C)CCC2CCCC21 | O=S1(=O)OCC2=C1CCC2 | 160.194 | 35.7488 | 0.7844 | 3 | 0 | 18 | 43.37 |
CC12CC(N1)C1=C2N=CS1 | CC12CC(N1)c1scnc12 | false | CC12CC(C1)C1CCCC12 | c1nc2c(s1)C1CC2N1 | 152.222 | 39.9597 | 1.4063 | 3 | 1 | 18 | 24.92 |
NC=C1CCC(=O)S1(=O)=O | NC=C1CCC(=O)S1(=O)=O | true | CCC1CCC(C)C1(C)C | C=C1CCC(=O)S1(=O)=O | 161.182 | 35.4312 | -0.4783 | 4 | 1 | 17 | 77.23 |
NCC1C(O)C1S(N)(=O)=O | NCC1C(O)C1S(N)(=O)=O | true | CCC1C(C)C1C(C)(C)C | C1CC1 | 166.202 | 35.4464 | -2.4071 | 4 | 3 | 20 | 106.41 |
C=NN1C=CC2CN2C1=S | C=NN1C=CC2CN2C1=S | true | CCC1CCC2CC2C1C | S=C1NC=CC2CN12 | 153.21 | 43.62 | 0.4004 | 2 | 0 | 17 | 18.61 |
CC1CNN=CS(=O)(=O)C1 | CC1CNN=CS(=O)(=O)C1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)C=NNCCC1 | 162.214 | 39.4455 | -0.4162 | 4 | 1 | 20 | 58.53 |
OCC1=CSC(NC=N)=C1 | N=CNc1cc(CO)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 156.21 | 42.6482 | 1.25937 | 3 | 3 | 18 | 56.11 |
O=S1(=O)CC=CC2CC2C1 | O=S1(=O)CC=CC2CC2C1 | true | CC1(C)CCCC2CC2C1 | O=S1(=O)CC=CC2CC2C1 | 158.222 | 39.3908 | 0.6071 | 2 | 0 | 20 | 34.14 |
CN(C)C1=NS(=O)(=O)C=C1 | CN(C)C1=NS(=O)(=O)C=C1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)C=CC=N1 | 160.198 | 39.1818 | -0.1964 | 3 | 0 | 18 | 49.74 |
NC1CNS(=O)(=O)C2NC12 | NC1CNS(=O)(=O)C2NC12 | true | CC1CCC(C)(C)C2CC12 | O=S1(=O)NCCC2NC21 | 163.202 | 35.6096 | -2.4554 | 4 | 3 | 19 | 94.13 |
C1NC2CC3=CSC=C3C12 | c1scc2c1CC1NCC21 | false | C1CC2CC3CCC3C2C1 | c1scc2c1CC1NCC21 | 151.234 | 42.5547 | 1.3596 | 2 | 1 | 19 | 12.03 |
CC1=CC=C(C=C1Cl)C#C | C#Cc1ccc(C)c(Cl)c1 | false | CCC1CCC(C)C(C)C1 | c1ccccc1 | 150.608 | 44.124 | 2.62972 | 0 | 0 | 17 | 0 |
COC(=C)C1=CNC=C1Cl | C=C(OC)c1c[nH]cc1Cl | false | CCC(C)C1CCCC1C | c1cc[nH]c1 | 157.6 | 41.8457 | 2.2852 | 1 | 1 | 18 | 25.02 |
OC1(CCS1(=O)=O)C1CC1 | O=S1(=O)CCC1(O)C1CC1 | false | CC1(C)CCC1(C)C1CC1 | O=S1(=O)CCC1C1CC1 | 162.21 | 36.0776 | -0.0965 | 3 | 1 | 20 | 54.37 |
O1N=CC=C1C1=CC=NS1 | c1cc(-c2ccns2)on1 | false | C1CCC(C2CCCC2)C1 | c1cc(-c2ccns2)on1 | 152.178 | 37.611 | 1.7981 | 4 | 0 | 14 | 38.92 |
O=S1(=O)C2NC3CC2NC13 | O=S1(=O)C2NC3CC2NC31 | false | CC1(C)C2CC3CC2CC31 | O=S1(=O)C2NC3CC2NC31 | 160.198 | 34.9602 | -1.5993 | 4 | 2 | 18 | 58.2 |
CC1=CN=C(S1)C(=C)C=C | C=CC(=C)c1ncc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 151.234 | 46.082 | 2.65072 | 2 | 0 | 19 | 12.89 |
CN1C=C2SC=C(O)C2=N1 | Cn1cc2scc(O)c2n1 | false | CC1CC2CCC(C)C2C1 | c1cc2n[nH]cc2s1 | 154.194 | 40.2558 | 1.3404 | 4 | 1 | 16 | 38.05 |
CCN1SC=C2C=NN=C12 | CCn1scc2cnnc1-2 | false | CCC1CCC2CCCC12 | c1nnc2[nH]scc1-2 | 153.21 | 40.195 | 1.4643 | 4 | 0 | 17 | 30.71 |
NC1=C(SN=C1)C1CCC1 | Nc1cnsc1C1CCC1 | false | CC1CCCC1C1CCC1 | c1cc(C2CCC2)sn1 | 154.238 | 43.1184 | 1.9928 | 3 | 1 | 20 | 38.91 |
NC1COC2C1NS2(=O)=O | NC1COC2C1NS2(=O)=O | true | CC1CCC2C1CC2(C)C | O=S1(=O)NC2CCOC21 | 164.186 | 33.5589 | -2.0284 | 4 | 2 | 18 | 81.42 |
CCNCCS(=O)(=O)CC | CCNCCS(=O)(=O)CC | true | CCCCCC(C)(C)CC | 165.258 | 42.8715 | 0.0306 | 3 | 1 | 25 | 46.17 | |
[O-][N+](=O)C1=NN=C(S1)C#C | C#Cc1nnc([N+](=O)[O-])s1 | false | CCC1CCC(C(C)C)C1 | c1nncs1 | 155.138 | 34.4984 | 0.4276 | 5 | 0 | 11 | 68.92 |
CS(=O)(=O)CC(O)C(N)=N | CS(=O)(=O)CC(O)C(=N)N | false | CC(C)C(C)CC(C)(C)C | 166.202 | 37.6317 | -1.67213 | 4 | 3 | 20 | 104.24 | |
NC1=C(C#C)S(=O)(=O)NC1 | C#CC1=C(N)CNS1(=O)=O | false | CCC1C(C)CCC1(C)C | O=S1(=O)C=CCN1 | 158.182 | 36.9689 | -1.2771 | 3 | 2 | 16 | 72.19 |
CC1=CN(C=N)C(N)=C1Cl | Cc1cn(C=N)c(N)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 157.604 | 42.7731 | 1.48729 | 3 | 2 | 18 | 54.8 |
NC1=NC(CC2CN2)=CS1 | Nc1nc(CC2CN2)cs1 | false | CC1CCC(CC2CC2)C1 | c1nc(CC2CN2)cs1 | 155.226 | 42.0211 | 0.2396 | 4 | 2 | 19 | 60.85 |
O=C1CCC2=C(N1)SN=N2 | O=C1CCc2nnsc2N1 | false | CC1CCC2CCCC2C1 | O=C1CCc2nnsc2N1 | 155.182 | 36.8597 | 0.4228 | 4 | 1 | 15 | 54.88 |
CC1CC1NS(=O)(=O)NO | CC1CC1NS(=O)(=O)NO | true | CCC(C)(C)CC1CC1C | C1CC1 | 166.202 | 34.5467 | -0.792 | 3 | 3 | 20 | 78.43 |
NC(=S)NCCC#CC=C | C=CC#CCCNC(N)=S | false | CCCCCCCC(C)C | 154.238 | 47.3781 | 0.3991 | 1 | 2 | 20 | 38.05 | |
CC1=C(Cl)C=C(N1)C=CO | Cc1[nH]c(C=CO)cc1Cl | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 157.6 | 42.2025 | 2.50522 | 1 | 2 | 18 | 36.02 |
OC1C2NC1C1=C2SN=N1 | OC1C2NC1c1snnc12 | false | CC1C2CC1C1CCCC21 | C1C2NC1c1snnc12 | 155.182 | 34.5335 | -0.402 | 5 | 2 | 15 | 58.04 |
CNC1=C(O)C(C)=C(C)S1 | CNc1sc(C)c(C)c1O | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 157.238 | 45.0045 | 2.11224 | 3 | 2 | 21 | 32.26 |
CNN=CCS(=O)(=O)C#N | CNN=CCS(=O)(=O)C#N | true | CCCCCC(C)(C)CC | 161.186 | 36.9515 | -0.91252 | 5 | 1 | 17 | 82.32 |
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