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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCCOCC1=NSC=N1 | CCCOCc1ncsn1 | false | CCCCCC1CCCC1 | c1ncsn1 | 158.226 | 39.856 | 1.4647 | 4 | 0 | 20 | 35.01 |
O=S1(=O)CC2C3NCC1C23 | O=S1(=O)CC2C3NCC1C23 | true | CC1(C)CC2C3CCC1C32 | O=S1(=O)CC2C3NCC1C23 | 159.21 | 36.3455 | -0.9988 | 3 | 1 | 19 | 46.17 |
CC1=CNCC(=C)S1(=O)=O | C=C1CNC=C(C)S1(=O)=O | false | CC1CCCC(C)C1(C)C | C=C1CNC=CS1(=O)=O | 159.21 | 39.8195 | 0.3794 | 3 | 1 | 19 | 46.17 |
O=C1NCC2=C(N1)C=CS2 | O=C1NCc2sccc2N1 | false | CC1CCC2CCCC2C1 | O=C1NCc2sccc2N1 | 154.194 | 40.1774 | 1.3832 | 2 | 2 | 16 | 41.13 |
CC1=NN=COCS1(=O)=O | CC1=NN=COCS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)C=NN=COC1 | 162.17 | 36.4728 | -0.2494 | 5 | 0 | 16 | 68.09 |
N=C1NC(=S)NC1=CC=O | N=C1NC(=S)NC1=CC=O | true | CCCC1CC(C)CC1C | C=C1NC(=S)NC1=N | 155.182 | 40.7431 | -0.47583 | 3 | 3 | 15 | 64.98 |
CS(=O)(=O)C(C=C)=CC#C | C#CC=C(C=C)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 156.206 | 41.9568 | 0.7341 | 2 | 0 | 18 | 34.14 |
|
OC1=C2NCCN2C(=N)S1 | N=c1sc(O)c2n1CCN2 | false | CC1CC(C)C2CCCC12 | N=c1scc2n1CCN2 | 157.198 | 38.3182 | 0.16017 | 5 | 3 | 17 | 61.04 |
O1C=COC1C1=CSC=N1 | C1=COC(c2cscn2)O1 | false | C1CCC(C2CCCC2)C1 | C1=COC(c2cscn2)O1 | 155.178 | 36.165 | 1.6597 | 4 | 0 | 15 | 31.35 |
C(C1CCC1)C1=CSC=C1 | c1cc(CC2CCC2)cs1 | false | C1CCC(CC2CCC2)C1 | c1cc(CC2CCC2)cs1 | 152.262 | 45.364 | 3.0907 | 1 | 0 | 22 | 0 |
CN1C(CCS1(=O)=O)C=O | CN1C(C=O)CCS1(=O)=O | false | CCC1CCC(C)(C)C1C | O=S1(=O)CCCN1 | 163.198 | 36.0188 | -0.7808 | 3 | 0 | 19 | 54.45 |
CC1(C)OS(=O)(=O)NC=C1 | CC1(C)C=CNS(=O)(=O)O1 | false | CC1(C)CCCC(C)(C)C1 | O=S1(=O)NC=CCO1 | 163.198 | 36.3595 | 0.1433 | 3 | 1 | 19 | 55.4 |
OCS(=O)(=O)CCOC=C | C=COCCS(=O)(=O)CO | false | CCCCCC(C)(C)CC | 166.198 | 37.0216 | -0.4889 | 4 | 1 | 20 | 63.6 |
|
CC(CN)C1=CSC(=O)N1 | CC(CN)c1csc(=O)[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 158.226 | 42.4091 | 0.4986 | 3 | 2 | 20 | 58.88 |
CS(=O)(=O)C(=C)C(=O)C=C | C=CC(=O)C(=C)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 160.194 | 39.1878 | 0.2998 | 3 | 0 | 18 | 51.21 |
|
COS(=O)(=O)C(C)(C)C#C | C#CC(C)(C)S(=O)(=O)OC | false | CCC(C)(C)C(C)(C)CC | 162.21 | 38.8408 | 0.3744 | 3 | 0 | 20 | 43.37 |
|
O=C1C=CCS(=O)(=O)C1=O | O=C1C=CCS(=O)(=O)C1=O | true | CC1CCCC(C)(C)C1C | O=C1C=CCS(=O)(=O)C1=O | 160.15 | 32.9408 | -0.9333 | 4 | 0 | 14 | 68.28 |
N=C1C=CNC2=CSC=C12 | N=c1cc[nH]c2cscc12 | false | CC1CCCC2CCCC12 | N=c1cc[nH]c2cscc12 | 150.206 | 42.0304 | 1.70887 | 2 | 2 | 16 | 39.64 |
ClC1=CN2CC3OC3C2=C1 | Clc1cc2n(c1)CC1OC21 | false | CC1CC2CC3CC3C2C1 | c1cc2n(c1)CC1OC21 | 155.584 | 37.056 | 1.595 | 2 | 0 | 16 | 17.46 |
OC1COCC2=C1C=NS2 | OC1COCc2sncc21 | false | CC1CCCC2CCCC12 | c1nsc2c1CCOC2 | 157.194 | 36.7298 | 0.7067 | 4 | 1 | 17 | 42.35 |
OCC=C1C=COS1(=O)=O | O=S1(=O)OC=CC1=CCO | false | CCCC1CCCC1(C)C | C=C1C=COS1(=O)=O | 162.166 | 34.3136 | -0.2637 | 4 | 1 | 16 | 63.6 |
CN1OC(C#C)=C(Cl)C1=N | C#Cc1on(C)c(=N)c1Cl | false | CCC1CC(C)C(C)C1C | N=c1cco[nH]1 | 156.572 | 36.4787 | 0.73227 | 3 | 1 | 15 | 41.92 |
NC1=C(O)SN=C1CC=C | C=CCc1nsc(O)c1N | false | CCCC1CCC(C)C1C | c1cnsc1 | 156.21 | 42.0922 | 1.1594 | 4 | 2 | 18 | 59.14 |
C1CC11CN2SC=CC2=N1 | C1=CC2=NC3(CC3)CN2S1 | false | C1CC2CC3(CC3)CC2C1 | C1=CC2=NC3(CC3)CN2S1 | 152.222 | 42.837 | 1.4086 | 3 | 0 | 18 | 15.6 |
C=CC1CNS(=O)(=O)C1=C | C=CC1CNS(=O)(=O)C1=C | true | CCC1CCC(C)(C)C1C | C=C1CCNS1(=O)=O | 159.21 | 39.7495 | 0.2353 | 2 | 1 | 19 | 46.17 |
CCC#CC1=NSC=C1O | CCC#Cc1nscc1O | false | CCCCC1CCCC1C | c1cnsc1 | 153.206 | 40.9478 | 1.6102 | 3 | 1 | 17 | 33.12 |
COC(=C)N1C=CC(Cl)=C1 | C=C(OC)n1ccc(Cl)c1 | false | CCC(C)C1CCC(C)C1 | c1cc[nH]c1 | 157.6 | 41.781 | 2.2161 | 2 | 0 | 18 | 14.16 |
NC1CNC=C1S(O)(=O)=O | NC1CNC=C1S(=O)(=O)O | false | CC1CCCC1C(C)(C)C | C1=CNCC1 | 164.186 | 35.6097 | -1.3539 | 4 | 3 | 18 | 92.42 |
OC1CS(=O)(=O)CCC1=O | O=C1CCS(=O)(=O)CC1O | false | CC1CCC(C)(C)CC1C | O=C1CCS(=O)(=O)CC1 | 164.182 | 34.2846 | -1.2651 | 4 | 1 | 18 | 71.44 |
NC1CCCS(=O)(=O)OC1 | NC1CCCS(=O)(=O)OC1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)CCCCCO1 | 165.214 | 36.9482 | -0.5461 | 4 | 1 | 21 | 69.39 |
O=S1(=O)NC2=CCC=C2N1 | O=S1(=O)NC2=CCC=C2N1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)NC2=CCC=C2N1 | 158.182 | 35.9742 | -0.4045 | 2 | 2 | 16 | 58.2 |
NN=CS(=O)(=O)NCC#C | C#CCNS(=O)(=O)C=NN | false | CCCCC(C)(C)CCC | 161.186 | 38.4349 | -1.559 | 4 | 2 | 17 | 84.55 |
|
CC(C)=CC1=C(C)SC=C1 | CC(C)=Cc1ccsc1C | false | CC(C)CC1CCCC1C | c1ccsc1 | 152.262 | 48.381 | 3.47972 | 1 | 0 | 22 | 0 |
CC(CO)CC1=NC=NS1 | CC(CO)Cc1ncns1 | false | CCC(C)CC1CCCC1 | c1ncsn1 | 158.226 | 39.8628 | 0.709 | 4 | 1 | 20 | 46.01 |
CC1C(C)(C)OCS1(=O)=O | CC1C(C)(C)OCS1(=O)=O | true | CC1C(C)(C)CCC1(C)C | O=S1(=O)CCOC1 | 164.226 | 38.4128 | 0.556 | 3 | 0 | 22 | 43.37 |
N#CC1=NSC(=C1)N1CC1 | N#Cc1cc(N2CC2)sn1 | false | CCC1CCC(C2CC2)C1 | c1cc(N2CC2)sn1 | 151.194 | 39.042 | 0.83478 | 4 | 0 | 15 | 39.69 |
C1CC(CO1)C1=CSC=N1 | c1nc(C2CCOC2)cs1 | false | C1CCC(C2CCCC2)C1 | c1nc(C2CCOC2)cs1 | 155.222 | 40.291 | 1.647 | 3 | 0 | 19 | 22.12 |
CS(=O)(=O)NCC#CCO | CS(=O)(=O)NCC#CCO | true | CCCCCCC(C)(C)C | 163.198 | 37.7083 | -1.4687 | 3 | 2 | 19 | 66.4 |
|
O=S1(=O)CC2NC2CCN1 | O=S1(=O)CC2NC2CCN1 | true | CC1(C)CCCC2CC2C1 | O=S1(=O)CC2NC2CCN1 | 162.214 | 37.1182 | -1.3501 | 3 | 2 | 20 | 68.11 |
C=CC=CC1=NNSC1=O | C=CC=Cc1n[nH]sc1=O | false | CCCCC1CCCC1C | O=c1cn[nH]s1 | 154.194 | 41.9657 | 1.0306 | 3 | 1 | 16 | 45.75 |
C1NC1C1NC2=CSN=C12 | c1snc2c1NC2C1CN1 | false | C1CC2CC(C3CC3)C2C1 | c1snc2c1NC2C1CN1 | 153.21 | 40.2684 | 0.5815 | 4 | 2 | 17 | 46.86 |
CC#CCS(=O)(=O)CC=C | C=CCS(=O)(=O)CC#CC | false | CCCCC(C)(C)CCC | 158.222 | 42.3008 | 0.6105 | 2 | 0 | 20 | 34.14 |
|
CN1SC(=O)C(OC=C)=C1 | C=COc1cn(C)sc1=O | false | CCCC1CC(C)CC1C | O=c1cc[nH]s1 | 157.194 | 40.385 | 0.9691 | 4 | 0 | 17 | 31.23 |
CN1C2CC(=O)S(=O)(=O)C12 | CN1C2CC(=O)S(=O)(=O)C21 | false | CC1C2CC(C)C(C)(C)C12 | O=C1CC2NC2S1(=O)=O | 161.182 | 33.8828 | -1.0284 | 4 | 0 | 17 | 54.22 |
CCC1ON=CNS1(=O)=O | CCC1ON=CNS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CON=CN1 | 164.186 | 35.7115 | -0.3846 | 4 | 1 | 18 | 67.76 |
OC(=O)C1=C(SC=N1)C=C | C=Cc1scnc1C(=O)O | false | CCC1CCCC1C(C)C | c1cscn1 | 155.178 | 39.1643 | 1.4843 | 3 | 1 | 15 | 50.19 |
CC=CN1SC=C(C)C1=O | CC=Cn1scc(C)c1=O | false | CCCC1CCC(C)C1C | O=c1ccs[nH]1 | 155.222 | 44.32 | 1.70882 | 3 | 0 | 19 | 22 |
OCC1=NSC=C1C1CC1 | OCc1nscc1C1CC1 | false | CCC1CCCC1C1CC1 | c1nscc1C1CC1 | 155.222 | 40.0118 | 1.5128 | 3 | 1 | 19 | 33.12 |
C=CC1=C2OCOC2=CS1 | C=Cc1scc2c1OCO2 | false | CCC1CCC2CCCC12 | c1scc2c1OCO2 | 154.19 | 40.533 | 2.1198 | 3 | 0 | 16 | 18.46 |
CC1=NC(N)=C(CC#N)S1 | Cc1nc(N)c(CC#N)s1 | false | CCCC1CC(C)CC1C | c1cscn1 | 153.21 | 40.5804 | 1.0998 | 4 | 1 | 17 | 62.7 |
CCC1=CS(=O)(=O)NOC1 | CCC1=CS(=O)(=O)NOC1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CCON1 | 163.198 | 36.3815 | 0.1449 | 3 | 1 | 19 | 55.4 |
CC12OC1S(=O)(=O)OC2=C | C=C1OS(=O)(=O)C2OC12C | false | CC1CC(C)(C)C2CC12C | C=C1OS(=O)(=O)C2OC12 | 162.166 | 32.4228 | -0.0249 | 4 | 0 | 16 | 55.9 |
COS(=O)(=O)C1(C)CC1N | COS(=O)(=O)C1(C)CC1N | true | CCC(C)(C)C1(C)CC1C | C1CC1 | 165.214 | 36.9262 | -0.5477 | 4 | 1 | 21 | 69.39 |
NC1COC2=C(C1)SC=C2 | NC1COc2ccsc2C1 | false | CC1CCC2CCCC2C1 | c1cc2c(s1)CCCO2 | 155.222 | 41.4934 | 1.0103 | 3 | 1 | 19 | 35.25 |
CC(=C)C1=C(Cl)C=CN1N | C=C(C)c1c(Cl)ccn1N | false | CC(C)C1C(C)CCC1C | c1cc[nH]c1 | 156.616 | 44.3004 | 1.8884 | 2 | 1 | 19 | 30.95 |
C=CCC1=C(C=C)C=CS1 | C=CCc1sccc1C=C | false | CCCC1CCCC1CC | c1ccsc1 | 150.246 | 48.311 | 3.1196 | 1 | 0 | 20 | 0 |
ClC1=COC(CCC#C)=C1 | C#CCCc1cc(Cl)co1 | false | CCCCC1CCC(C)C1 | c1ccoc1 | 154.596 | 40.872 | 2.4988 | 1 | 0 | 17 | 13.14 |
OCC1C2CNNC(=S)N12 | OCC1C2CNNC(=S)N12 | true | CCC1C2CCCC(C)C12 | S=C1NNCC2CN12 | 159.214 | 40.2372 | -1.5758 | 3 | 3 | 19 | 47.3 |
CC1=CSC(=N1)C(O)CO | Cc1csc(C(O)CO)n1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 159.21 | 38.8966 | 0.47722 | 4 | 2 | 19 | 53.35 |
NC1C2OC1C1=C2SC=N1 | NC1C2OC1c1scnc12 | false | CC1C2CC1C1CCCC21 | c1nc2c(s1)C1CC2O1 | 154.194 | 36.6564 | 0.5964 | 4 | 1 | 16 | 48.14 |
N=C1OC2=C(C=CS2)C=N1 | N=c1ncc2ccsc2o1 | false | CC1CCC2CCCC2C1 | N=c1ncc2ccsc2o1 | 152.178 | 37.7407 | 1.36877 | 4 | 1 | 14 | 49.88 |
NC(=O)N1CC2=CSN=C12 | NC(=O)N1Cc2csnc21 | false | CC(C)C1CC2CCCC21 | c1snc2c1CN2 | 155.182 | 37.8804 | 0.5418 | 3 | 1 | 15 | 59.22 |
CC1OS(=O)(=O)C1(C)C=O | CC1OS(=O)(=O)C1(C)C=O | true | CCC1(C)C(C)CC1(C)C | O=S1(=O)CCO1 | 164.182 | 33.9358 | -0.3075 | 4 | 0 | 18 | 60.44 |
ClC1=CC=NN2C=CC=C12 | Clc1ccnn2cccc12 | false | CC1CCCC2CCCC12 | c1cnn2cccc2c1 | 152.584 | 40.202 | 1.9877 | 2 | 0 | 15 | 17.3 |
NS(=O)(=O)C1CCC1C#C | C#CC1CCC1S(N)(=O)=O | false | CCC1CCC1C(C)(C)C | C1CCC1 | 159.21 | 38.4522 | -0.3133 | 2 | 1 | 19 | 60.16 |
CC(C=O)C1CS(=O)(=O)C1 | CC(C=O)C1CS(=O)(=O)C1 | true | CCC(C)C1CC(C)(C)C1 | O=S1(=O)CCC1 | 162.21 | 37.3718 | -0.134 | 3 | 0 | 20 | 51.21 |
COCC1=CN=CC(Cl)=C1 | COCc1cncc(Cl)c1 | false | CCCC1CCCC(C)C1 | c1ccncc1 | 157.6 | 39.96 | 1.8814 | 2 | 0 | 18 | 22.12 |
CCC12CN1C(=S)NC2C | CCC12CN1C(=S)NC2C | true | CCC12CC1C(C)CC2C | S=C1NCC2CN12 | 156.254 | 44.9237 | 0.7274 | 1 | 1 | 22 | 15.04 |
CC1=C(SN=C1)C=CCO | Cc1cnsc1C=CCO | false | CCCCC1CCCC1C | c1cnsc1 | 155.222 | 42.9708 | 1.45702 | 3 | 1 | 19 | 33.12 |
CC(CO)CCNC(N)=S | CC(CO)CCNC(N)=S | true | CCC(C)CCCC(C)C | 162.258 | 45.6549 | -0.1619 | 2 | 3 | 24 | 58.28 |
|
CC(O)CS(=O)(=O)C=CN | CC(O)CS(=O)(=O)C=CN | true | CCCC(C)(C)CC(C)C | 165.214 | 38.795 | -0.7881 | 4 | 2 | 21 | 80.39 |
|
N#CC1=CC=C2C=CSN12 | N#Cc1ccc2ccsn12 | false | CCC1CCC2CCCC12 | c1cc2ccsn2c1 | 148.19 | 39.989 | 1.87248 | 3 | 0 | 14 | 28.2 |
CC1(O)C2CS(=O)(=O)OC12 | CC1(O)C2CS(=O)(=O)OC21 | false | CC1(C)CC2C(C1)C2(C)C | O=S1(=O)CC2CC2O1 | 164.182 | 32.7736 | -0.9042 | 4 | 1 | 18 | 63.6 |
O=S(=O)(C#C)C1CNN=C1 | C#CS(=O)(=O)C1C=NNC1 | false | CCC(C)(C)C1CCCC1 | C1=NNCC1 | 158.182 | 38.0355 | -1.0505 | 4 | 1 | 16 | 58.53 |
CN1C(=S)NCC=C1C=C | C=CC1=CCNC(=S)N1C | false | CCC1CCCC(C)C1C | S=C1NC=CCN1 | 154.238 | 46.6437 | 0.8762 | 1 | 1 | 20 | 15.27 |
C#CC1=NSC2=C1CCC2 | C#Cc1nsc2c1CCC2 | false | CCC1CCC2CCCC12 | c1nsc2c1CCC2 | 149.218 | 42.074 | 1.6131 | 2 | 0 | 17 | 12.89 |
CC1NC1C1=CSC(N)=N1 | CC1NC1c1csc(N)n1 | false | CC1CCC(C2CC2C)C1 | c1nc(C2CN2)cs1 | 155.226 | 41.8651 | 0.7581 | 4 | 2 | 19 | 60.85 |
CC1(CN1)C1=C(Cl)C=NS1 | CC1(c2sncc2Cl)CN1 | false | CC1CCCC1C1(C)CC1 | c1cc(C2CN2)sn1 | 174.656 | 42.4787 | 1.6149 | 3 | 1 | 17 | 34.83 |
CCS(=O)(=O)N1C=CC=C1 | CCS(=O)(=O)n1cccc1 | false | CCC(C)(C)C1CCCC1 | c1cc[nH]c1 | 159.21 | 39.2908 | 0.6859 | 3 | 0 | 19 | 39.07 |
CCC1=C(C)N(C)C(=N)S1 | CCc1sc(=N)n(C)c1C | false | CCC1CC(C)C(C)C1C | N=c1[nH]ccs1 | 156.254 | 43.2597 | 1.43689 | 3 | 1 | 22 | 28.78 |
CCCC1=C(SN=C1)C#C | C#Cc1sncc1CCC | false | CCCC1CCCC1CC | c1cnsc1 | 151.234 | 44.044 | 2.0769 | 2 | 0 | 19 | 12.89 |
CC=NN=C(C)S(C)(=O)=O | CC=NN=C(C)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 162.214 | 42.1188 | 0.4551 | 4 | 0 | 20 | 58.86 |
|
O=S1(=O)NC2CCC=C2N1 | O=S1(=O)NC2=CCCC2N1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)NC2=CCCC2N1 | 160.198 | 36.2962 | -0.5297 | 2 | 2 | 18 | 58.2 |
CN1OCC(=C)N(N)C1=S | C=C1CON(C)C(=S)N1N | false | CC1CCC(C)C(C)C1C | C=C1CONC(=S)N1 | 159.214 | 41.4794 | -0.1623 | 3 | 1 | 19 | 41.73 |
CNS(=O)(=O)NN=C(C)C | CNS(=O)(=O)NN=C(C)C | true | CCC(C)(C)CCC(C)C | 165.218 | 39.8982 | -0.564 | 3 | 2 | 21 | 70.56 |
|
CN1CC2(CC2)S(=O)(=O)N1 | CN1CC2(CC2)S(=O)(=O)N1 | true | CC1CC(C)(C)C2(CC2)C1 | O=S1(=O)NNCC12CC2 | 162.214 | 36.6505 | -0.7012 | 3 | 1 | 20 | 49.41 |
CC1=CSC(=N1)C(=C)CN | C=C(CN)c1nc(C)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 154.238 | 44.9394 | 1.42342 | 3 | 1 | 20 | 38.91 |
CC1CC2=NSC(C=C)=C12 | C=Cc1snc2c1C(C)C2 | false | CCC1CCC2CC(C)C12 | c1snc2c1CC2 | 151.234 | 44.324 | 2.4457 | 2 | 0 | 19 | 12.89 |
CC1=C(N)C(=C)NS1(=O)=O | C=C1NS(=O)(=O)C(C)=C1N | false | CC1CC(C)(C)C(C)C1C | C=C1C=CS(=O)(=O)N1 | 160.198 | 38.0829 | -0.3767 | 3 | 2 | 18 | 72.19 |
CN1C(O)=C(C)C(Cl)=C1O | Cc1c(Cl)c(O)n(C)c1O | false | CC1C(C)C(C)C(C)C1C | c1cc[nH]c1 | 161.588 | 38.4896 | 1.39812 | 3 | 2 | 18 | 45.39 |
CCNS(=O)(=O)N1CC1C | CCNS(=O)(=O)N1CC1C | true | CCCC(C)(C)C1CC1C | C1CN1 | 164.23 | 38.7645 | -0.4552 | 2 | 1 | 22 | 49.18 |
CC(OS(C)(=O)=O)=CCO | CC(=CCO)OS(C)(=O)=O | false | CCCC(C)CC(C)(C)C | 166.198 | 36.7716 | -0.1413 | 4 | 1 | 20 | 63.6 |
|
NC1=C(CCO)C=C(O)S1 | Nc1sc(O)cc1CCO | false | CCCC1CC(C)CC1C | c1ccsc1 | 159.21 | 41.186 | 0.5707 | 4 | 3 | 19 | 66.48 |
CC(C1CCC1)S(N)(=O)=O | CC(C1CCC1)S(N)(=O)=O | true | CC(C1CCC1)C(C)(C)C | C1CCC1 | 163.242 | 39.9102 | 0.4635 | 2 | 1 | 23 | 60.16 |
CC#CC1=C(C=C)C=NS1 | C=Cc1cnsc1C#CC | false | CCCC1CCCC1CC | c1cnsc1 | 149.218 | 44.757 | 2.1575 | 2 | 0 | 17 | 12.89 |
CC1=C(N=CS1)C(=N)NO | Cc1scnc1C(=N)NO | false | CCC(C)C1CCCC1C | c1cscn1 | 157.198 | 38.6019 | 0.75569 | 4 | 3 | 17 | 69 |
CCS(=O)(=O)NN=CC#N | CCS(=O)(=O)NN=CC#N | true | CCCCCC(C)(C)CC | 161.186 | 36.7015 | -0.56492 | 4 | 1 | 17 | 82.32 |
|
CCCON1C=CSC1=O | CCCOn1ccsc1=O | false | CCCCC1CCCC1C | O=c1[nH]ccs1 | 159.21 | 40.317 | 0.7484 | 4 | 0 | 19 | 31.23 |
CN1C(=N)SC2=C1NC=C2 | Cn1c(=N)sc2cc[nH]c21 | false | CC1CC2CCCC2C1C | N=c1[nH]c2[nH]ccc2s1 | 153.21 | 41.0014 | 1.04737 | 3 | 2 | 17 | 44.57 |
NC1=NC=C(NCC#C)S1 | C#CCNc1cnc(N)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 153.21 | 43.8491 | 0.7704 | 4 | 2 | 17 | 50.94 |
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