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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CNCC12CN1C(=S)NC2 | CNCC12CNC(=S)N1C2 | false | CCCC12CCC(C)C1C2 | S=C1NCC2CN12 | 157.242 | 43.9644 | -0.8517 | 2 | 2 | 21 | 27.07 |
CN=CNC1=NOC=C1Cl | CN=CNc1nocc1Cl | false | CCCCC1CCCC1C | c1cnoc1 | 159.576 | 39.5517 | 1.398 | 3 | 1 | 16 | 50.42 |
CCOC1=C(NC)SC=C1 | CCOc1ccsc1NC | false | CCCC1CCCC1CC | c1ccsc1 | 157.238 | 45.0347 | 2.1885 | 3 | 1 | 21 | 21.26 |
CC1=CC(Cl)=C(CC#C)S1 | C#CCc1sc(C)cc1Cl | false | CCCC1CC(C)CC1C | c1ccsc1 | 170.664 | 46.603 | 2.88562 | 1 | 0 | 17 | 0 |
OC1=C2COC2=C(S1)C=C | C=Cc1sc(O)c2c1OC2 | false | CCC1CC(C)C2CCC12 | c1scc2c1CO2 | 154.19 | 40.4068 | 1.9891 | 3 | 1 | 16 | 29.46 |
C=C1C(=O)CC(=O)S1(=O)=O | C=C1C(=O)CC(=O)S1(=O)=O | true | CC1CC(C)C(C)(C)C1C | C=C1C(=O)CC(=O)S1(=O)=O | 160.15 | 32.6908 | -0.5857 | 4 | 0 | 14 | 68.28 |
CC1OS(=O)(=O)C(CO)=C1 | CC1C=C(CO)S(=O)(=O)O1 | false | CCC1CC(C)CC1(C)C | O=S1(=O)C=CCO1 | 164.182 | 34.6356 | -0.3889 | 4 | 1 | 18 | 63.6 |
OCCCNC1=CN=NS1 | OCCCNc1cnns1 | false | CCCCCC1CCCC1 | c1csnn1 | 159.214 | 40.1015 | 0.3324 | 5 | 2 | 19 | 58.04 |
C=C1CCOC2=NSN=C12 | C=C1CCOc2nsnc21 | false | CC1CCCC2CCCC12 | C=C1CCOc2nsnc21 | 154.194 | 39.055 | 1.3338 | 4 | 0 | 16 | 35.01 |
N=C1CCC2=NSC=C2N1 | N=C1CCc2nscc2N1 | false | CC1CCC2CCCC2C1 | N=C1CCc2nscc2N1 | 153.21 | 41.7844 | 1.47847 | 3 | 2 | 17 | 48.77 |
CC1=CSC(N)=C1CC#C | C#CCc1c(C)csc1N | false | CCCC1C(C)CCC1C | c1ccsc1 | 151.234 | 46.0054 | 1.81442 | 2 | 1 | 19 | 26.02 |
CN1C(=O)NC2=NSC=C12 | Cn1c(=O)[nH]c2nscc21 | false | CC1CC2CCCC2C1C | O=c1[nH]c2csnc2[nH]1 | 155.182 | 39.2117 | 0.3231 | 4 | 1 | 15 | 50.68 |
NS(=O)(=O)C1=CNN=CC1 | NS(=O)(=O)C1=CNN=CC1 | true | CC(C)(C)C1CCCCC1 | C1=CNN=CC1 | 161.186 | 37.4349 | -0.9046 | 4 | 2 | 17 | 84.55 |
N=C1SNC2=C1OCC=C2 | N=c1s[nH]c2c1OCC=C2 | false | CC1CCC2CCCCC12 | N=c1s[nH]c2c1OCC=C2 | 154.194 | 39.0534 | 0.96127 | 3 | 2 | 16 | 48.87 |
CC1OCC(=C1)S(O)(=O)=O | CC1C=C(S(=O)(=O)O)CO1 | false | CC1CCC(C(C)(C)C)C1 | C1=CCOC1 | 164.182 | 35.0456 | 0.1768 | 3 | 1 | 18 | 63.6 |
CC1=C(O)C(CN)=C(O)S1 | Cc1sc(O)c(CN)c1O | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 159.21 | 40.277 | 0.92642 | 4 | 3 | 19 | 66.48 |
NC(=S)NC1=CC=CC=C1 | NC(=S)Nc1ccccc1 | false | CC(C)CC1CCCCC1 | c1ccccc1 | 152.222 | 46.8501 | 1.3421 | 1 | 2 | 18 | 38.05 |
C=CC1=CC(=N)N(S1)C=O | C=Cc1cc(=N)n(C=O)s1 | false | CCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 154.194 | 40.4032 | 0.71037 | 4 | 1 | 16 | 45.85 |
CNS(=O)(=O)C1C(N)C1O | CNS(=O)(=O)C1C(N)C1O | true | CCC(C)(C)C1C(C)C1C | C1CC1 | 166.202 | 35.7497 | -2.394 | 4 | 3 | 20 | 92.42 |
N=CNC(=S)NC=CC#C | C#CC=CNC(=S)NC=N | false | CCCCCC(C)CCC | 153.21 | 45.6261 | 0.20447 | 2 | 3 | 17 | 47.91 |
|
ON1C=NC2=C1C(Cl)=CN2 | On1cnc2[nH]cc(Cl)c21 | false | CC1CCC2CCC(C)C12 | c1nc2[nH]ccc2[nH]1 | 157.56 | 36.2782 | 1.2551 | 3 | 2 | 14 | 53.84 |
CN(C)C1C=COS1(=O)=O | CN(C)C1C=COS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)CC=CO1 | 163.198 | 36.6198 | -0.2522 | 4 | 0 | 19 | 46.61 |
O=C1CN2CS(=O)(=O)CC12 | O=C1CN2CS(=O)(=O)CC12 | true | CC1CC2CC(C)(C)CC12 | O=C1CN2CS(=O)(=O)CC12 | 161.182 | 34.1548 | -1.3744 | 4 | 0 | 17 | 54.45 |
CC(O)C1=CC(NN)=NS1 | CC(O)c1cc(NN)ns1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 159.214 | 40.5579 | 0.482 | 5 | 3 | 19 | 71.17 |
O=S1(=O)OCC1C#CC#N | N#CC#CC1COS1(=O)=O | false | CCCCC1CCC1(C)C | O=S1(=O)CCO1 | 157.15 | 32.0488 | -0.75802 | 4 | 0 | 13 | 67.16 |
C#CC1=CSC2=C1NC=C2 | C#Cc1csc2cc[nH]c12 | false | CCC1CCC2CCCC12 | c1cc2sccc2[nH]1 | 147.202 | 44.1107 | 2.2107 | 1 | 1 | 15 | 15.79 |
CN(N=C)C1=CC(Cl)=CS1 | C=NN(C)c1cc(Cl)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 174.656 | 47.281 | 2.4533 | 3 | 0 | 17 | 15.6 |
CCCOC1=C(Cl)C=CO1 | CCCOc1occc1Cl | false | CCCCC1CCCC1C | c1ccoc1 | 160.6 | 39.504 | 2.7218 | 2 | 0 | 19 | 22.37 |
CCN1SC(=NO)C(C)=N1 | CCn1nc(C)c(=NO)s1 | false | CCC1CC(C)C(CC)C1 | N=c1cn[nH]s1 | 159.214 | 37.8645 | 0.56282 | 5 | 1 | 19 | 50.41 |
NC1=CN=CC(C#N)=C1Cl | N#Cc1cncc(N)c1Cl | false | CCC1CCCC(C)C1C | c1ccncc1 | 153.572 | 38.3744 | 1.18888 | 3 | 1 | 14 | 62.7 |
COC1=NC=C(S1)C(C)N | COc1ncc(C(C)N)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 158.226 | 41.2684 | 1.1714 | 4 | 1 | 20 | 48.14 |
C=CS(=O)(=O)CCC1CN1 | C=CS(=O)(=O)CCC1CN1 | true | CCC(C)(C)CCC1CC1 | C1CN1 | 161.226 | 40.3915 | -0.0934 | 3 | 1 | 21 | 56.08 |
O=S1(=O)CC=NOC2CC12 | O=S1(=O)CC=NOC2CC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)CC=NOC2CC21 | 161.182 | 35.5568 | -0.4419 | 4 | 0 | 17 | 55.73 |
O=S1(=O)NCC11CN=CN1 | O=S1(=O)NCC12CN=CN2 | false | CC1(C)CCC12CCCC2 | O=S1(=O)NCC12CN=CN2 | 161.186 | 36.1482 | -1.7528 | 4 | 2 | 17 | 70.56 |
CNC(=S)N(C)C=CCO | CNC(=S)N(C)C=CCO | true | CCCCC(C)C(C)CC | 160.242 | 45.6465 | -0.0715 | 2 | 2 | 22 | 35.5 |
|
N#CC1=C(SC=C1)N1CC1 | N#Cc1ccsc1N1CC1 | false | CCC1CCCC1C1CC1 | c1csc(N2CC2)c1 | 150.206 | 41.247 | 1.43978 | 3 | 0 | 16 | 26.8 |
NN=C1OCC2=C1SN=C2 | NN=C1OCc2cnsc21 | false | CCC1CCC2CCCC12 | N=C1OCc2cnsc21 | 155.182 | 37.6274 | 0.2936 | 5 | 1 | 15 | 60.5 |
COC(C)OC1=CC=CS1 | COC(C)Oc1cccs1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 158.222 | 41.418 | 2.1193 | 3 | 0 | 20 | 18.46 |
NN1SC=CC1=NCC#C | C#CCN=c1ccsn1N | false | CCCCC1CCCC1C | N=c1ccs[nH]1 | 153.21 | 41.7224 | -0.2027 | 4 | 1 | 17 | 43.31 |
COCC1CCS(=O)(=O)N1 | COCC1CCS(=O)(=O)N1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CCCN1 | 165.214 | 37.2035 | -0.6755 | 3 | 1 | 21 | 55.4 |
CC1C(C)(CO)NS1(=O)=O | CC1C(C)(CO)NS1(=O)=O | true | CCC1(C)CC(C)(C)C1C | O=S1(=O)CCN1 | 165.214 | 37.0083 | -0.9411 | 3 | 2 | 21 | 66.4 |
CC(C1CO1)C1=NSC=C1 | CC(c1ccsn1)C1CO1 | false | CC(C1CCCC1)C1CC1 | c1cc(CC2CO2)ns1 | 155.222 | 40.269 | 1.6454 | 3 | 0 | 19 | 25.42 |
O=COCS(=O)(=O)C1CC1 | O=COCS(=O)(=O)C1CC1 | true | CCCCC(C)(C)C1CC1 | C1CC1 | 164.182 | 33.9578 | -0.3059 | 4 | 0 | 18 | 60.44 |
CCC1=COS(=O)(=O)C1=O | CCC1=COS(=O)(=O)C1=O | true | CCC1CCC(C)(C)C1C | O=C1C=COS1(=O)=O | 162.166 | 33.3858 | 0.1669 | 4 | 0 | 16 | 60.44 |
NC1=CSC(=N1)C(O)C=C | C=CC(O)c1nc(N)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 156.21 | 41.6832 | 0.9447 | 4 | 2 | 18 | 59.14 |
COC1=C(N)N=C(CN)S1 | COc1sc(CN)nc1N | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 159.214 | 40.9698 | 0.1926 | 5 | 2 | 19 | 74.16 |
O=CN1N=NC2=CSC=C12 | O=Cn1nnc2cscc21 | false | CCC1CCC2CCCC12 | c1scc2[nH]nnc12 | 153.166 | 37.5535 | 0.5311 | 5 | 0 | 13 | 47.78 |
CNCCCCNC(N)=S | CNCCCCNC(N)=S | true | CCCCCCCC(C)C | 161.274 | 47.9488 | -0.1808 | 2 | 3 | 25 | 50.08 |
|
CC(C#C)N(O)C(=S)NN | C#CC(C)N(O)C(=S)NN | false | CCC(C)C(C)C(C)CC | 159.214 | 41.8416 | -0.5525 | 3 | 3 | 19 | 61.52 |
|
COS(=O)(=O)N1CC1CN | COS(=O)(=O)N1CC1CN | true | CCC1CC1C(C)(C)CC | C1CN1 | 166.202 | 35.4772 | -1.4795 | 4 | 1 | 20 | 72.4 |
CCC1=CC=CC(Cl)=C1O | CCc1cccc(Cl)c1O | false | CCC1CCCC(C)C1C | c1ccccc1 | 156.612 | 42.4948 | 2.608 | 1 | 1 | 19 | 20.23 |
CCC1=CC(Cl)=C(C)C=N1 | CCc1cc(Cl)c(C)cn1 | false | CCC1CCC(C)C(C)C1 | c1ccncc1 | 155.628 | 43.362 | 2.60582 | 1 | 0 | 20 | 12.89 |
OCC1=CN2SC=CC2=C1 | OCc1cc2ccsn2c1 | false | CCC1CC2CCCC2C1 | c1cc2ccsn2c1 | 153.206 | 41.1968 | 1.4931 | 3 | 1 | 17 | 24.64 |
CC1=CC(Cl)=CC=CC1=N | Cc1cc(Cl)cccc1=N | false | CC1CCCC(C)C(C)C1 | N=c1cccccc1 | 153.612 | 42.0437 | 2.12789 | 1 | 1 | 18 | 23.85 |
NS(=O)(=O)C(=C)C(O)C#C | C#CC(O)C(=C)S(N)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 161.182 | 37.087 | -1.2173 | 3 | 2 | 17 | 80.39 |
|
C=CNS(=O)(=O)C(=C)C#C | C#CC(=C)S(=O)(=O)NC=C | false | CCCC(C)(C)C(C)CC | 157.194 | 40.2255 | 0.1962 | 2 | 1 | 17 | 46.17 |
|
NC1=C2SC=C(O)N2C=N1 | Nc1ncn2c(O)csc12 | false | CC1CCC2C(C)CCC12 | c1cn2cncc2s1 | 155.182 | 39.1462 | 0.6836 | 5 | 2 | 15 | 63.55 |
NS(=O)(=O)CC1CC1C=C | C=CC1CC1CS(N)(=O)=O | false | CCC1CC1CC(C)(C)C | C1CC1 | 161.226 | 39.7682 | 0.097 | 2 | 1 | 21 | 60.16 |
COCC(O)S(=O)(=O)C=C | C=CS(=O)(=O)C(O)COC | false | CCCC(C)C(C)(C)CC | 166.198 | 36.9996 | -0.4905 | 4 | 1 | 20 | 63.6 |
|
CNC1=CC(=CS1)C(C)=C | C=C(C)c1csc(NC)c1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 153.25 | 48.5737 | 2.8229 | 2 | 1 | 21 | 12.03 |
OC1=C(SC=N1)C1CCN1 | Oc1ncsc1C1CCN1 | false | CC1CCCC1C1CCC1 | c1ncc(C2CCN2)s1 | 156.21 | 39.1395 | 0.8831 | 4 | 2 | 18 | 45.15 |
CCS(=O)(=O)C(O)C1CN1 | CCS(=O)(=O)C(O)C1CN1 | true | CCC(C)(C)C(C)C1CC1 | C1CN1 | 165.214 | 37.2583 | -1.2887 | 4 | 2 | 21 | 76.31 |
CC1OC2=NSN=C2C=C1 | CC1C=Cc2nsnc2O1 | false | CC1CCC2CCCC2C1 | C1=Cc2nsnc2OC1 | 154.194 | 39.033 | 1.3322 | 4 | 0 | 16 | 35.01 |
ON1CC=CC=CS1(=O)=O | O=S1(=O)C=CC=CCN1O | false | CC1CCCCCC1(C)C | O=S1(=O)C=CC=CCN1 | 161.182 | 35.6923 | 0.0909 | 3 | 1 | 17 | 57.61 |
O=S1(=O)CC2OC2C2CN12 | O=S1(=O)CC2OC2C2CN21 | false | CC1(C)CC2CC2C2CC21 | O=S1(=O)CC2OC2C2CN21 | 161.182 | 32.9418 | -1.2186 | 3 | 0 | 17 | 49.68 |
N=C1NCC2=C(O1)SC=C2 | N=C1NCc2ccsc2O1 | false | CC1CCC2CCCC2C1 | N=C1NCc2ccsc2O1 | 154.194 | 39.5134 | 1.16487 | 3 | 2 | 16 | 45.11 |
NC1=C(O)SC(=N1)C1CC1 | Nc1nc(C2CC2)sc1O | false | CC1CC(C2CC2)CC1C | c1csc(C2CC2)n1 | 156.21 | 40.1662 | 1.3083 | 4 | 2 | 18 | 59.14 |
O=S1(=O)COC2=CNC=C12 | O=S1(=O)COc2c[nH]cc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)COc2c[nH]cc21 | 159.166 | 33.4735 | 0.1383 | 3 | 1 | 15 | 59.16 |
CCC(C=C)C1=NSN=N1 | C=CC(CC)c1nnsn1 | false | CCC(CC)C1CCCC1 | c1nnsn1 | 155.226 | 40.933 | 1.6127 | 4 | 0 | 19 | 38.67 |
CC1CC(NC(N)=S)C1O | CC1CC(NC(N)=S)C1O | true | CC(C)CC1CC(C)C1C | C1CCC1 | 160.242 | 43.4969 | -0.4111 | 2 | 3 | 22 | 58.28 |
NC1CC1NC1=CSC=N1 | NC1CC1Nc1cscn1 | false | CC1CC1CC1CCCC1 | c1nc(NC2CC2)cs1 | 155.226 | 42.1171 | 0.6546 | 4 | 2 | 19 | 50.94 |
CC1=C(SC=C1C#N)C=C | C=Cc1scc(C#N)c1C | false | CCC1CCC(CC)C1C | c1ccsc1 | 149.218 | 43.862 | 2.5712 | 2 | 0 | 17 | 23.79 |
CC(C)(C)CCS(N)(=O)=O | CC(C)(C)CCS(N)(=O)=O | true | CC(C)(C)CCC(C)(C)C | 165.258 | 42.0462 | 0.7111 | 2 | 1 | 25 | 60.16 |
|
CC1CCN=CN1C(N)=S | CC1CCN=CN1C(N)=S | true | CC(C)C1CCCCC1C | C1=NCCCN1 | 157.242 | 46.0624 | 0.3525 | 2 | 1 | 21 | 41.62 |
C=C1OC2=C(SC=N2)N=C1 | C=C1C=Nc2scnc2O1 | false | CC1CCC2CCCC2C1 | C=C1C=Nc2scnc2O1 | 152.178 | 40.034 | 1.7515 | 4 | 0 | 14 | 34.48 |
ClC1=C2C3CC(C3)N2N=C1 | Clc1cnn2c1C1CC2C1 | false | CC1CCC2C3CC(C3)C12 | c1cc2n(n1)C1CC2C1 | 154.6 | 38.249 | 1.9686 | 2 | 0 | 17 | 17.82 |
NC1=NC=C(S1)C(=O)C#C | C#CC(=O)c1cnc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 152.178 | 39.6899 | 0.5412 | 4 | 1 | 14 | 55.98 |
CC1=NSC=C1C#CCO | Cc1nscc1C#CCO | false | CCCCC1CCCC1C | c1cnsc1 | 153.206 | 40.8148 | 0.79532 | 3 | 1 | 17 | 33.12 |
O=CCCOC1=NC=CS1 | O=CCCOc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 157.194 | 38.29 | 1.1109 | 4 | 0 | 17 | 39.19 |
CC1=CC=C(Cl)C=C1CN | Cc1ccc(Cl)cc1CN | false | CCC1CC(C)CCC1C | c1ccccc1 | 155.628 | 44.0804 | 2.10712 | 1 | 1 | 20 | 26.02 |
CC(C)N(C)C1=NSC=N1 | CC(C)N(C)c1ncsn1 | false | CC(C)C(C)C1CCCC1 | c1ncsn1 | 157.242 | 43.448 | 1.3827 | 4 | 0 | 21 | 29.02 |
NS(=O)(=O)CC1CCC1O | NS(=O)(=O)CC1CCC1O | true | CC1CCC1CC(C)(C)C | C1CCC1 | 165.214 | 36.705 | -0.9542 | 3 | 2 | 21 | 80.39 |
CN1C2CC1S(=O)(=O)C2=C | C=C1C2CC(N2C)S1(=O)=O | false | CC1C2CC1C(C)(C)C2C | C=C1C2CC(N2)S1(=O)=O | 159.21 | 38.0158 | -0.0413 | 3 | 0 | 19 | 37.38 |
CC1NC(=S)NC(C)C1=O | CC1NC(=S)NC(C)C1=O | true | CC1CC(C)C(C)C(C)C1 | O=C1CNC(=S)NC1 | 158.226 | 42.8004 | -0.1898 | 2 | 2 | 20 | 41.13 |
COC=CC1=NC=C(O)S1 | COC=Cc1ncc(O)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 157.194 | 39.8218 | 1.4658 | 4 | 1 | 17 | 42.35 |
N#CC1=COC2=C1SN=C2 | N#Cc1coc2cnsc12 | false | CCC1CCC2CCCC12 | c1cc2sncc2o1 | 150.162 | 36.601 | 1.76098 | 4 | 0 | 12 | 49.82 |
COCC1C(C)CS1(=O)=O | COCC1C(C)CS1(=O)=O | true | CCCC1C(C)CC1(C)C | O=S1(=O)CCC1 | 164.226 | 38.6148 | 0.0659 | 3 | 0 | 22 | 43.37 |
NC(=S)N(C=O)N1CCC1 | NC(=S)N(C=O)N1CCC1 | true | CCC(C(C)C)C1CCC1 | C1CNC1 | 159.214 | 40.8784 | -0.6909 | 3 | 1 | 19 | 49.57 |
CCC1=C(Cl)C(N)=C(N)N1 | CCc1[nH]c(N)c(N)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 159.62 | 44.0055 | 1.3949 | 2 | 3 | 20 | 67.83 |
CNN(C(N)=S)C(=C)OC | C=C(OC)N(NC)C(N)=S | false | CCC(C)C(CC)C(C)C | 161.23 | 43.8331 | -0.216 | 3 | 2 | 21 | 50.52 |
|
O=C1CCCC2=CSN=C12 | O=C1CCCc2csnc21 | false | CC1CCCC2CCCC12 | O=C1CCCc2csnc21 | 153.206 | 39.3825 | 1.6621 | 3 | 0 | 17 | 29.96 |
NS(=O)(=O)C=CCC1CN1 | NS(=O)(=O)C=CCC1CN1 | true | CC(C)(C)CCCC1CC1 | C1CN1 | 162.214 | 38.6549 | -0.8495 | 3 | 2 | 20 | 82.1 |
NCC1CC2=C(N1)SC=C2 | NCC1Cc2ccsc2N1 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)NCC2 | 154.238 | 44.4881 | 1.0434 | 3 | 2 | 20 | 38.05 |
CS(=O)(=O)OC=CCC=C | C=CCC=COS(C)(=O)=O | false | CCCCCCC(C)(C)C | 162.21 | 39.8828 | 1.0524 | 3 | 0 | 20 | 43.37 |
|
CN1C=C2CS(=O)(=O)C2=C1 | Cn1cc2c(c1)S(=O)(=O)C2 | false | CC1CC2CC(C)(C)C2C1 | O=S1(=O)Cc2c[nH]cc21 | 157.194 | 36.3028 | 0.3124 | 3 | 0 | 17 | 39.07 |
CS(=O)(=O)CC(=C)C1CO1 | C=C(CS(C)(=O)=O)C1CO1 | false | CC(CC(C)(C)C)C1CC1 | C1CO1 | 162.21 | 38.5908 | -0.014 | 3 | 0 | 20 | 46.67 |
CN1SC=C(C)C1=NC=N | Cc1csn(C)c1=NC=N | false | CCCC1C(C)CCC1C | N=c1ccs[nH]1 | 155.226 | 42.3737 | 0.90279 | 3 | 1 | 19 | 41.14 |
CC1=NCC2=C(Cl)C=NN12 | CC1=NCc2c(Cl)cnn21 | false | CC1CCC2C(C)CCC12 | C1=NCc2ccnn21 | 155.588 | 39.448 | 1.3166 | 3 | 0 | 16 | 30.18 |
OCC(C=O)C1=CSC=N1 | O=CC(CO)c1cscn1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 157.194 | 38.0048 | 0.4179 | 4 | 1 | 17 | 50.19 |
ClC1=CN2C(=O)NNC2=C1 | O=c1[nH][nH]c2cc(Cl)cn12 | false | CC1CC2CCC(C)C2C1 | O=c1[nH][nH]c2cccn12 | 157.56 | 37.3784 | 0.6091 | 2 | 2 | 14 | 53.06 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.