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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
ON1C=C(Cl)C=C1C1CO1 | On1cc(Cl)cc1C1CO1 | false | CC1CC(C)C(C2CC2)C1 | c1c[nH]c(C2CO2)c1 | 159.572 | 35.3195 | 1.4501 | 3 | 1 | 16 | 37.69 |
CCCNN=C1OC=CS1 | CCCNN=c1occs1 | false | CCCCCC1CCCC1 | N=c1occs1 | 158.226 | 40.4417 | 1.1564 | 4 | 1 | 20 | 37.53 |
CS(=O)(=O)OC1=CNC=N1 | CS(=O)(=O)Oc1c[nH]cn1 | false | CC(C)(C)CC1CCCC1 | c1c[nH]cn1 | 162.17 | 34.0595 | -0.2519 | 4 | 1 | 16 | 72.05 |
CC1=C(O)C(Cl)=C(C)N1O | Cc1c(O)c(Cl)c(C)n1O | false | CC1C(C)C(C)C(C)C1C | c1cc[nH]c1 | 161.588 | 37.7653 | 1.70124 | 3 | 2 | 18 | 45.39 |
CCC1=CC(OC=C)=CS1 | C=COc1csc(CC)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 154.234 | 44.522 | 2.8328 | 2 | 0 | 20 | 9.23 |
CC(=NN)C1=CSNC1=O | CC(=NN)c1cs[nH]c1=O | false | CCC(C)C1CCCC1C | O=c1ccs[nH]1 | 157.198 | 41.3381 | 0.1191 | 4 | 2 | 17 | 71.24 |
O=C1CC2CNS(=O)(=O)N12 | O=C1CC2CNS(=O)(=O)N12 | true | CC1CC2CCC(C)(C)C12 | O=C1CC2CNS(=O)(=O)N12 | 162.17 | 32.1735 | -1.5647 | 3 | 1 | 16 | 66.48 |
NC1CC1NS(=O)(=O)C#C | C#CS(=O)(=O)NC1CC1N | false | CCC(C)(C)CC1CC1C | C1CC1 | 160.198 | 37.2689 | -1.4039 | 3 | 2 | 18 | 72.19 |
S1C=C2N3C=NN=C3C2=C1 | c1scc2c1-c1nncn1-2 | false | C1CC2C(C1)C1CCCC21 | c1scc2c1-c1nncn1-2 | 149.178 | 38.23 | 1.3092 | 4 | 0 | 13 | 30.71 |
CN=C1SN=C(C#C)N1C | C#Cc1nsc(=NC)n1C | false | CCC1CCC(CC)C1C | N=c1[nH]cns1 | 153.21 | 40.507 | -0.0066 | 4 | 0 | 17 | 30.18 |
CC1=CC(=NN)S(=O)(=O)N1 | CC1=CC(=NN)S(=O)(=O)N1 | true | CCC1CC(C)CC1(C)C | N=C1C=CNS1(=O)=O | 161.186 | 37.4349 | -0.9046 | 4 | 2 | 17 | 84.55 |
CC12CS(=O)(=O)N1CC=C2 | CC12C=CCN1S(=O)(=O)C2 | false | CC1(C)CC2(C)CCCC12 | O=S1(=O)CC2C=CCN21 | 159.21 | 38.0378 | -0.0397 | 2 | 0 | 19 | 37.38 |
NC1=CC2=C(S1)N=C(N)O2 | Nc1nc2sc(N)cc2o1 | false | CC1CC2CC(C)CC2C1 | c1nc2sccc2o1 | 155.182 | 40.7108 | 1.0537 | 5 | 2 | 15 | 78.07 |
CN1SC=C(Cl)C1=NC=N | Cn1scc(Cl)c1=NC=N | false | CCCC1C(C)CCC1C | N=c1ccs[nH]1 | 175.644 | 42.6467 | 1.24777 | 3 | 1 | 16 | 41.14 |
O=CCC1=NSC=C1C#N | N#Cc1csnc1CC=O | false | CCCC1CCCC1CC | c1cnsc1 | 152.178 | 36.597 | 0.75618 | 4 | 0 | 14 | 53.75 |
CC1=C(C=CCO)N=CS1 | Cc1scnc1C=CCO | false | CCCCC1CCCC1C | c1cscn1 | 155.222 | 42.9708 | 1.45702 | 3 | 1 | 19 | 33.12 |
COC1=CN(CC1)C(N)=S | COC1=CN(C(N)=S)CC1 | false | CCC1CCC(C(C)C)C1 | C1=CNCC1 | 158.226 | 43.2004 | 0.4235 | 2 | 1 | 20 | 38.49 |
OCC1=NS(=O)(=O)NC1=C | C=C1NS(=O)(=O)N=C1CO | false | CCC1CC(C)(C)CC1C | C=C1C=NS(=O)(=O)N1 | 162.17 | 35.7163 | -1.2186 | 3 | 2 | 16 | 78.76 |
COC1=NC(C#N)=C(C)S1 | COc1nc(C#N)c(C)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 154.194 | 38.118 | 1.3318 | 4 | 0 | 16 | 45.91 |
CCC1=C(N=CS1)C1CC1 | CCc1scnc1C1CC1 | false | CCC1CCCC1C1CC1 | c1nc(C2CC2)cs1 | 153.25 | 43.467 | 2.5829 | 2 | 0 | 21 | 12.89 |
CNC(=S)NC1(C)CC1N | CNC(=S)NC1(C)CC1N | true | CCC(C)CC1(C)CC1C | C1CC1 | 159.258 | 45.7908 | -0.43 | 2 | 3 | 23 | 50.08 |
CC(N)C(N)=CS(O)(=O)=O | CC(N)C(N)=CS(=O)(=O)O | false | CC(C)C(C)CC(C)(C)C | 166.202 | 37.4684 | -0.9785 | 4 | 3 | 20 | 106.41 |
|
O=C(OC1=NSC=C1)C#C | C#CC(=O)Oc1ccsn1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 153.162 | 36.582 | 0.6817 | 4 | 0 | 13 | 39.19 |
CS(=O)(=O)CC=CC(O)=O | CS(=O)(=O)CC=CC(=O)O | false | CC(C)CCCC(C)(C)C | 164.182 | 36.4866 | -0.3282 | 3 | 1 | 18 | 71.44 |
|
ClC1=C2OCC(=O)N2C=C1 | O=C1COc2c(Cl)ccn21 | false | CC1CCC2C(C)CCC12 | O=C1COc2cccn21 | 157.556 | 35.5635 | 1.1741 | 3 | 0 | 14 | 31.23 |
NN=C1SNC(=C1)C1CO1 | NN=c1cc(C2CO2)[nH]s1 | false | CCC1CCC(C2CC2)C1 | N=c1cc(C2CO2)[nH]s1 | 157.198 | 37.1131 | -0.0781 | 4 | 2 | 17 | 66.7 |
NS(=O)(=O)C1CNC1C=C | C=CC1NCC1S(N)(=O)=O | false | CCC1CCC1C(C)(C)C | C1CNC1 | 162.214 | 38.8829 | -1.1987 | 3 | 2 | 20 | 72.19 |
OC1CCC2(CN2)S1(=O)=O | O=S1(=O)C(O)CCC12CN2 | false | CC1CCC2(CC2)C1(C)C | O=S1(=O)CCCC12CN2 | 163.198 | 34.8943 | -1.1871 | 4 | 2 | 19 | 76.31 |
CCC1=C(NC=O)SC=C1 | CCc1ccsc1NC=O | false | CCCC1CCCC1CC | c1ccsc1 | 155.222 | 43.3837 | 1.8788 | 2 | 1 | 19 | 29.1 |
OS(=O)(=O)C1NN=CC1=C | C=C1C=NNC1S(=O)(=O)O | false | CC1CCCC1C(C)(C)C | C=C1C=NNC1 | 162.17 | 36.1043 | -0.6545 | 4 | 2 | 16 | 78.76 |
COC(CS(C)(=O)=O)C=O | COC(C=O)CS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 166.198 | 36.5718 | -0.7551 | 4 | 0 | 20 | 60.44 |
|
CC1CN2SC=C(C)C2=N1 | CC1=CSN2CC(C)N=C12 | false | CC1CC2CCC(C)C2C1 | C1=CC2=NCCN2S1 | 154.238 | 44.951 | 1.6546 | 3 | 0 | 20 | 15.6 |
NCCCCOS(N)(=O)=O | NCCCCOS(N)(=O)=O | true | CCCCCCC(C)(C)C | 168.218 | 37.3476 | -1.0546 | 4 | 2 | 22 | 95.41 |
|
C=CC1=CSC(=N)N1N=C | C=Cc1csc(=N)n1N=C | false | CCC1CCC(C)C1CC | N=c1[nH]ccs1 | 153.21 | 43.2017 | 1.13577 | 4 | 1 | 17 | 41.14 |
C(C1CCO1)C1=NSN=C1 | c1nsnc1CC1CCO1 | false | C1CCC(CC2CCC2)C1 | c1nsnc1CC1CCO1 | 156.21 | 37.97 | 0.8695 | 4 | 0 | 18 | 35.01 |
CN(NS(C)(=O)=O)C(C)=N | CC(=N)N(C)NS(C)(=O)=O | false | CC(C)C(C)CC(C)(C)C | 165.218 | 39.1432 | -0.62043 | 3 | 2 | 21 | 73.26 |
|
CC(=C)C1=C(C)C(=N)SN1 | C=C(C)c1[nH]sc(=N)c1C | false | CC(C)C1CCC(C)C1C | N=c1cc[nH]s1 | 154.238 | 43.9694 | 1.89719 | 2 | 2 | 20 | 39.64 |
OC1CC(C1)C1=NN=NS1 | OC1CC(c2nnns2)C1 | false | CC1CC(C2CCCC2)C1 | C1CC(c2nnns2)C1 | 157.198 | 35.6858 | 0.1714 | 5 | 1 | 17 | 58.9 |
C1C=CC=C1C1=CSN=N1 | C1=CCC(c2csnn2)=C1 | false | C1CCC(C2CCCC2)C1 | C1=CCC(c2csnn2)=C1 | 150.206 | 41.643 | 1.8814 | 3 | 0 | 16 | 25.78 |
CC1=CC(=NO)S(=O)(=O)C1 | CC1=CC(=NO)S(=O)(=O)C1 | true | CCC1CC(C)CC1(C)C | N=C1C=CCS1(=O)=O | 161.182 | 36.7653 | 0.1488 | 4 | 1 | 17 | 66.73 |
CN1C=C(CO)C(Cl)=C1C | Cc1c(Cl)c(CO)cn1C | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 159.616 | 41.0828 | 1.47922 | 2 | 1 | 20 | 25.16 |
CN1CC(NS1(=O)=O)C#C | C#CC1CN(C)S(=O)(=O)N1 | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)NCCN1 | 160.198 | 37.3065 | -1.232 | 2 | 1 | 18 | 49.41 |
OC1CNC(=S)NC=CC1 | OC1CC=CNC(=S)NC1 | false | CC1CCCCC(C)CC1 | S=C1NC=CCCCN1 | 158.226 | 43.5002 | -0.2712 | 2 | 3 | 20 | 44.29 |
C=C1CC2CNC(=S)N2C1 | C=C1CC2CNC(=S)N2C1 | true | CC1CC2CCC(C)C2C1 | C=C1CC2CNC(=S)N2C1 | 154.238 | 44.8517 | 0.505 | 1 | 1 | 20 | 15.27 |
COCC1CN(C)S1(=O)=O | COCC1CN(C)S1(=O)=O | true | CCCC1CC(C)C1(C)C | O=S1(=O)CCN1 | 165.214 | 37.2138 | -0.7234 | 3 | 0 | 21 | 46.61 |
CC12CC1CCNC(=S)N2 | CC12CC1CCNC(=S)N2 | true | CC1CCCC2CC2(C)C1 | S=C1NCCC2CC2N1 | 156.254 | 44.8654 | 0.6328 | 1 | 2 | 22 | 24.06 |
OC1=C(CCC=C)SC=C1 | C=CCCc1sccc1O | false | CCCCC1CCCC1C | c1ccsc1 | 154.234 | 44.5018 | 2.5723 | 2 | 1 | 20 | 20.23 |
CC1=NCC2N1CS2(=O)=O | CC1=NCC2N1CS2(=O)=O | true | CC1CCC2C1CC2(C)C | O=S1(=O)CN2C=NCC21 | 160.198 | 37.3898 | -0.5676 | 4 | 0 | 18 | 49.74 |
O=S1(=O)NCC2(NC12)C#C | C#CC12CNS(=O)(=O)C1N2 | false | CCC12CCC(C)(C)C1C2 | O=S1(=O)NCC2NC21 | 158.182 | 35.4102 | -1.7793 | 3 | 2 | 16 | 68.11 |
O=S1(=O)CCC2=C1OC=N2 | O=S1(=O)CCc2ncoc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CCc2ncoc21 | 159.166 | 32.2598 | 0.0044 | 4 | 0 | 15 | 60.17 |
C=CS(=O)(=O)C(C#N)C#N | C=CS(=O)(=O)C(C#N)C#N | true | CCC(CC)C(C)(C)CC | 156.166 | 34.1308 | -0.03954 | 4 | 0 | 14 | 81.72 |
|
CC1=CC2OS(=O)(=O)C2C1 | CC1=CC2OS(=O)(=O)C2C1 | true | CC1CC2CC(C)(C)C2C1 | O=S1(=O)OC2C=CCC21 | 160.194 | 35.9548 | 0.4336 | 3 | 0 | 18 | 43.37 |
O=S1(=O)CNCC2CC2C1 | O=S1(=O)CNCC2CC2C1 | true | CC1(C)CCCC2CC2C1 | O=S1(=O)CNCC2CC2C1 | 161.226 | 38.2535 | -0.402 | 3 | 1 | 21 | 46.17 |
C=CC=CN1N=NSC1=O | C=CC=Cn1nnsc1=O | false | CCCCC1CCCC1C | O=c1[nH]nns1 | 155.182 | 39.696 | 0.3565 | 5 | 0 | 15 | 47.78 |
CN(OCC1CN1)C(N)=S | CN(OCC1CN1)C(N)=S | true | CC(C)C(C)CCC1CC1 | C1CN1 | 161.23 | 42.2911 | -0.9348 | 3 | 2 | 21 | 60.43 |
CC1C2OC2C(=O)S1(=O)=O | CC1C2OC2C(=O)S1(=O)=O | true | CC1C2CC2C(C)C1(C)C | O=C1C2OC2CS1(=O)=O | 162.166 | 32.0498 | -0.9027 | 4 | 0 | 16 | 63.74 |
CCC1=CSC(O1)=NOC | CCc1csc(=NOC)o1 | false | CCCC1CCC(CC)C1 | N=c1occs1 | 159.21 | 38.535 | 1.3656 | 4 | 0 | 19 | 34.73 |
CC(O)C1NS(=O)(=O)C1N | CC(O)C1NS(=O)(=O)C1N | true | CC(C)C1CC(C)(C)C1C | O=S1(=O)CCN1 | 166.202 | 35.4997 | -2.0464 | 4 | 3 | 20 | 92.42 |
OC1=CN=C(S1)C#CC#C | C#CC#Cc1ncc(O)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 149.174 | 39.4898 | 0.8334 | 3 | 1 | 13 | 33.12 |
NCCCC1=C(O)SC=C1 | NCCCc1ccsc1O | false | CCCCC1CCCC1C | c1ccsc1 | 157.238 | 43.3592 | 1.345 | 3 | 2 | 21 | 46.25 |
CNC1CCC2=C1SC=N2 | CNC1CCc2ncsc21 | false | CCC1CCC2CCCC12 | c1nc2c(s1)CCC2 | 154.238 | 42.2357 | 1.3498 | 3 | 1 | 20 | 24.92 |
CC(=C)C1=CSC(=O)N1O | C=C(C)c1csc(=O)n1O | false | CC(C)C1CCC(C)C1C | O=c1[nH]ccs1 | 157.194 | 40.4715 | 1.1802 | 4 | 1 | 17 | 42.23 |
CS(=O)(=O)OC(C=C)C=C | C=CC(C=C)OS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 162.21 | 40.1108 | 0.7032 | 3 | 0 | 20 | 43.37 |
|
OC1=CC=C(C#N)C(Cl)=C1 | N#Cc1ccc(O)cc1Cl | false | CCC1CCC(C)CC1C | c1ccccc1 | 153.568 | 37.8318 | 1.91728 | 2 | 1 | 14 | 44.02 |
CC1=NN2SC=C(C)C2=C1 | Cc1cc2c(C)csn2n1 | false | CC1CC2CCC(C)C2C1 | c1cc2ccsn2n1 | 152.222 | 42.543 | 2.01264 | 3 | 0 | 18 | 17.3 |
O=CCNNC(=S)N1CC1 | O=CCNNC(=S)N1CC1 | true | CCCCCC(C)C1CC1 | C1CN1 | 159.214 | 41.3734 | -1.12 | 3 | 2 | 19 | 44.14 |
CN1CC=CN(N)S1(=O)=O | CN1CC=CN(N)S1(=O)=O | true | CC1CCCC(C)C1(C)C | O=S1(=O)NC=CCN1 | 163.202 | 36.7162 | -1.134 | 3 | 1 | 19 | 66.64 |
CN=C1CCS(=O)(=O)CN1 | CN=C1CCS(=O)(=O)CN1 | true | CCC1CCC(C)(C)CC1 | N=C1CCS(=O)(=O)CN1 | 162.214 | 39.7655 | -0.6197 | 3 | 1 | 20 | 58.53 |
COC1CN2N=CC(Cl)=C12 | COC1Cn2ncc(Cl)c21 | false | CCC1CC2CCC(C)C12 | c1cc2n(n1)CC2 | 158.588 | 36.987 | 1.2376 | 3 | 0 | 17 | 27.05 |
CC(=C)OC(=C)S(N)(=O)=O | C=C(C)OC(=C)S(N)(=O)=O | false | CC(C)CC(C)C(C)(C)C | 163.198 | 38.1462 | 0.2963 | 3 | 1 | 19 | 69.39 |
|
CC1N(C)C(C)=NS1(=O)=O | CC1=NS(=O)(=O)C(C)N1C | false | CC1CC(C)(C)C(C)C1C | O=S1(=O)CNC=N1 | 162.214 | 39.2538 | 0.026 | 3 | 0 | 20 | 49.74 |
CN=CN1SC=C(C)C1=O | CN=Cn1scc(C)c1=O | false | CCCC1CCC(C)C1C | O=c1ccs[nH]1 | 156.21 | 43.13 | 0.72442 | 4 | 0 | 18 | 34.36 |
CC(O)C1=CSN=C1C=O | CC(O)c1csnc1C=O | false | CCC1CCCC1C(C)C | c1cnsc1 | 157.194 | 38.1353 | 1.0089 | 4 | 1 | 17 | 50.19 |
CC1OS(=O)(=O)COC1=C | C=C1OCS(=O)(=O)OC1C | false | CC1CCC(C)(C)CC1C | C=C1COS(=O)(=O)CO1 | 164.182 | 34.5588 | 0.2227 | 4 | 0 | 18 | 52.6 |
CCC1=NC(=CS1)C(O)=O | CCc1nc(C(=O)O)cs1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 157.194 | 38.4513 | 1.4037 | 3 | 1 | 17 | 50.19 |
CN1C=C2C=C(O)SC2=N1 | Cn1cc2cc(O)sc2n1 | false | CC1CC2CC(C)CC2C1 | c1cc2c[nH]nc2s1 | 154.194 | 40.2558 | 1.3404 | 4 | 1 | 16 | 38.05 |
COC=CS(=O)(=O)C(C)=C | C=C(C)S(=O)(=O)C=COC | false | CCCCC(C)(C)C(C)C | 162.21 | 39.8828 | 1.0524 | 3 | 0 | 20 | 43.37 |
|
CN1C=C(CN)C(Cl)=C1C | Cc1c(Cl)c(CN)cn1C | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 158.632 | 43.0514 | 1.44562 | 2 | 1 | 21 | 30.95 |
CN1C(=S)NC(=C)C11CC1 | C=C1NC(=S)N(C)C12CC2 | false | CC1CC(C)C2(CC2)C1C | C=C1NC(=S)NC12CC2 | 154.238 | 44.6017 | 0.8526 | 1 | 1 | 20 | 15.27 |
CCN1C=NS(=O)(=O)C1C | CCN1C=NS(=O)(=O)C1C | true | CCC1CCC(C)(C)C1C | O=S1(=O)CNC=N1 | 162.214 | 39.2538 | 0.026 | 3 | 0 | 20 | 49.74 |
CC1C(CO)NC(=S)N1C | CC1C(CO)NC(=S)N1C | true | CCC1CC(C)C(C)C1C | S=C1NCCN1 | 160.242 | 43.8325 | -0.4443 | 2 | 2 | 22 | 35.5 |
CNCS(=O)(=O)N(C)C=C | C=CN(C)S(=O)(=O)CNC | false | CCCC(C)(C)C(C)CC | 164.23 | 40.8065 | -0.4316 | 3 | 1 | 22 | 49.41 |
|
OCS(=O)(=O)NC1CNC1 | O=S(=O)(CO)NC1CNC1 | false | CCC(C)(C)CC1CCC1 | C1CNC1 | 166.202 | 35.799 | -2.1726 | 4 | 3 | 20 | 78.43 |
O=S1(=O)CCC2CCC2O1 | O=S1(=O)CCC2CCC2O1 | true | CC1(C)CCC2CCC2C1 | O=S1(=O)CCC2CCC2O1 | 162.21 | 36.0008 | 0.5151 | 3 | 0 | 20 | 43.37 |
CNC1=C(C)SN(C)C1=O | CNc1c(C)sn(C)c1=O | false | CCC1C(C)CC(C)C1C | O=c1ccs[nH]1 | 158.226 | 43.8437 | 0.79692 | 4 | 1 | 20 | 34.03 |
N=C1SNC2=C1CC1CC21 | N=c1s[nH]c2c1CC1CC21 | false | CC1CCC2C1CC1CC12 | N=c1s[nH]c2c1CC1CC21 | 152.222 | 39.0764 | 1.21527 | 2 | 2 | 18 | 39.64 |
CC=C(C)C1=NC(=O)SN1 | CC=C(C)c1nc(=O)s[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1nc[nH]s1 | 156.21 | 42.0597 | 1.2546 | 3 | 1 | 18 | 45.75 |
CN1C=C(C)S(=O)(=O)C1=O | CC1=CN(C)C(=O)S1(=O)=O | false | CC1CC(C)C(C)(C)C1C | O=C1NC=CS1(=O)=O | 161.182 | 35.8358 | 0.3279 | 3 | 0 | 17 | 54.45 |
OC(C1CC1)S(=O)(=O)C#C | C#CS(=O)(=O)C(O)C1CC1 | false | CCC(C)(C)C(C)C1CC1 | C1CC1 | 160.194 | 36.4836 | -0.2797 | 3 | 1 | 18 | 54.37 |
ONC(=S)NCCC1CC1 | ONC(=S)NCCC1CC1 | true | CCC(C)CCCC1CC1 | C1CC1 | 160.242 | 42.8639 | 0.6398 | 2 | 3 | 22 | 44.29 |
NC=C1C=CCOS1(=O)=O | NC=C1C=CCOS1(=O)=O | true | CCC1CCCCC1(C)C | C=C1C=CCOS1(=O)=O | 161.182 | 36.2822 | -0.2973 | 4 | 1 | 17 | 69.39 |
NC1=CS(=O)(=O)NN=CC1 | NC1=CS(=O)(=O)NN=CC1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)C=CCC=NN1 | 161.186 | 37.4349 | -0.9046 | 4 | 2 | 17 | 84.55 |
CCC1=C(C)SC(C)=C1Cl | CCc1c(C)sc(C)c1Cl | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 174.696 | 48.181 | 3.58074 | 1 | 0 | 21 | 0 |
NC1=CS(=O)(=O)COC1=C | C=C1OCS(=O)(=O)C=C1N | false | CC1CCC(C)(C)CC1C | C=C1C=CS(=O)(=O)CO1 | 161.182 | 36.2822 | -0.2973 | 4 | 1 | 17 | 69.39 |
CNCC1=NSC(=O)N1C | CNCc1nsc(=O)n1C | false | CCCC1CCC(C)C1C | O=c1[nH]cns1 | 159.214 | 40.1187 | -0.4388 | 5 | 1 | 19 | 46.92 |
CC12CC(C1)C1=C2SC=N1 | CC12CC(C1)c1ncsc12 | false | CC12CC(C1)C1CCCC12 | c1nc2c(s1)C1CC2C1 | 151.234 | 41.441 | 2.2918 | 2 | 0 | 19 | 12.89 |
CC(O)C1=CC(C=O)=NS1 | CC(O)c1cc(C=O)ns1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 157.194 | 38.1353 | 1.0089 | 4 | 1 | 17 | 50.19 |
OC1=C(Cl)C=C2NN=CN12 | Oc1c(Cl)cc2[nH]ncn12 | false | CC1CC2CCCC2C1C | c1cc2[nH]ncn2c1 | 157.56 | 36.2175 | 1.0214 | 3 | 2 | 14 | 53.32 |
C=C1CNC2=C(O1)SC=C2 | C=C1CNc2ccsc2O1 | false | CC1CCC2CCCC2C1 | C=C1CNc2ccsc2O1 | 153.206 | 42.5767 | 2.0661 | 3 | 1 | 17 | 21.26 |
CC1(CCN1)C1=CSN=C1 | CC1(c2cnsc2)CCN1 | false | CC1(C2CCCC2)CCC1 | c1nscc1C1CCN1 | 154.238 | 42.0857 | 1.3516 | 3 | 1 | 20 | 24.92 |
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