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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
COC=CC=CS(N)(=O)=O | COC=CC=CS(N)(=O)=O | true | CCCCCCC(C)(C)C | 163.198 | 38.3962 | -0.0513 | 3 | 1 | 19 | 69.39 |
|
NC1=C(C2CO2)C(Cl)=CS1 | Nc1scc(Cl)c1C1CO1 | false | CC1CCC(C)C1C1CC1 | c1cc(C2CO2)cs1 | 175.64 | 42.4344 | 2.055 | 3 | 1 | 16 | 38.55 |
CCC1=C(C=NS1)C(C)=O | CCc1sncc1C(C)=O | false | CCC1CCCC1C(C)C | c1cnsc1 | 155.222 | 41.4965 | 1.9081 | 3 | 0 | 19 | 29.96 |
CS(=O)(=O)OC(=C)CCO | C=C(CCO)OS(C)(=O)=O | false | CCCC(C)CC(C)(C)C | 166.198 | 36.7716 | -0.1413 | 4 | 1 | 20 | 63.6 |
|
CC(=C)C=CC1=NSN=N1 | C=C(C)C=Cc1nnsn1 | false | CC(C)CCC1CCCC1 | c1nnsn1 | 153.21 | 41.552 | 1.5224 | 4 | 0 | 17 | 38.67 |
CC(O)S(=O)(=O)NC(C)=N | CC(=N)NS(=O)(=O)C(C)O | false | CC(C)CC(C)(C)C(C)C | 166.202 | 37.137 | -0.75873 | 4 | 3 | 20 | 90.25 |
|
NC1CCC2C1OS2(=O)=O | NC1CCC2C1OS2(=O)=O | true | CC1CCC2C1CC2(C)C | O=S1(=O)OC2CCCC21 | 163.198 | 34.7902 | -0.7953 | 4 | 1 | 19 | 69.39 |
CS(=O)(=O)C(=C)CC1CN1 | C=C(CC1CN1)S(C)(=O)=O | false | CC(CC1CC1)C(C)(C)C | C1CN1 | 161.226 | 40.3915 | -0.0934 | 3 | 1 | 21 | 56.08 |
CC1(COCS1(=O)=O)C#C | C#CC1(C)COCS1(=O)=O | false | CCC1(C)CCCC1(C)C | O=S1(=O)CCOC1 | 160.194 | 36.9768 | -0.2192 | 3 | 0 | 18 | 43.37 |
CC=NN1SC(=O)C(N)=C1 | CC=Nn1cc(N)c(=O)s1 | false | CCCC1CC(C)C(C)C1 | O=c1cc[nH]s1 | 157.198 | 42.5554 | 0.3458 | 5 | 1 | 17 | 60.38 |
S=C1NC(C2CN2)C2CN12 | S=C1NC(C2CN2)C2CN12 | true | CC1CC(C2CC2)C2CC12 | S=C1NC(C2CN2)C2CN12 | 155.226 | 41.8064 | -1.1009 | 2 | 2 | 19 | 36.98 |
NC1=C2C(=O)CC2=C(O)S1 | Nc1sc(O)c2c1C(=O)C2 | false | CC1CC(C)C2C(C)CC12 | O=C1Cc2cscc21 | 155.178 | 38.4307 | 0.7747 | 4 | 2 | 15 | 63.32 |
CC(=C)S(=O)(=O)C(=N)NO | C=C(C)S(=O)(=O)C(=N)NO | false | CCC(C)C(C)(C)C(C)C | 164.186 | 36.3827 | -0.15163 | 4 | 3 | 18 | 90.25 |
|
NN1C=C(Cl)C(O)=C1C=C | C=Cc1c(O)c(Cl)cn1N | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 158.588 | 41.3482 | 1.2039 | 3 | 2 | 17 | 51.18 |
CN1SC=C(C2CC2)C1=O | Cn1scc(C2CC2)c1=O | false | CC1CCC(C2CC2)C1C | O=c1[nH]scc1C1CC1 | 155.222 | 41.535 | 1.3242 | 3 | 0 | 19 | 22 |
CCS(=O)(=O)C(NC)C=C | C=CC(NC)S(=O)(=O)CC | false | CCC(CC)C(C)(C)CC | 163.242 | 42.5055 | 0.1526 | 3 | 1 | 23 | 46.17 |
|
CC1=CSN(C=C)C1=NN | C=Cn1scc(C)c1=NN | false | CCC1CCC(C)C1CC | N=c1ccs[nH]1 | 155.226 | 43.1834 | 0.73292 | 4 | 1 | 19 | 43.31 |
CC1(CC(N)C1)NC(N)=S | CC1(NC(N)=S)CC(N)C1 | false | CC(C)CC1(C)CC(C)C1 | C1CCC1 | 159.258 | 45.5355 | -0.3006 | 2 | 3 | 23 | 64.07 |
CCC(O)C1CN1C(N)=S | CCC(O)C1CN1C(N)=S | true | CCC(C)C1CC1C(C)C | C1CN1 | 160.242 | 43.5772 | -0.3149 | 2 | 2 | 22 | 49.26 |
CC=C(C)C(O)S(O)(=O)=O | CC=C(C)C(O)S(=O)(=O)O | false | CCC(C)C(C)C(C)(C)C | 166.198 | 36.9864 | 0.1588 | 3 | 2 | 20 | 74.6 |
|
CCN(C)N1C=CSC1=N | CCN(C)n1ccsc1=N | false | CCC(C)C1CCCC1C | N=c1[nH]ccs1 | 157.242 | 42.8457 | 0.61677 | 4 | 1 | 21 | 32.02 |
CC1(CS(=O)(=O)C1)NN=C | C=NNC1(C)CS(=O)(=O)C1 | false | CCCC1(C)CC(C)(C)C1 | O=S1(=O)CCC1 | 162.214 | 39.7435 | -0.6213 | 4 | 1 | 20 | 58.53 |
OCC1=C(O)SC(C=C)=C1 | C=Cc1cc(CO)c(O)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 156.206 | 41.9976 | 1.589 | 3 | 2 | 18 | 40.46 |
COCC1=C2NCC2=NS1 | COCc1snc2c1NC2 | false | CCCC1CCC2CCC12 | c1snc2c1NC2 | 156.21 | 40.1537 | 1.215 | 4 | 1 | 18 | 34.15 |
CC1=C(N)N=C(N)S1(=O)=O | CC1=C(N)N=C(N)S1(=O)=O | true | CC1CC(C)C(C)(C)C1C | O=S1(=O)C=CN=C1 | 161.186 | 37.4296 | -1.1228 | 5 | 2 | 17 | 98.54 |
CCNCCNC(=S)NC | CCNCCNC(=S)NC | true | CCCCCCC(C)CC | 161.274 | 48.2041 | -0.3102 | 2 | 3 | 25 | 36.09 |
|
C(CC1=NC=NS1)C1CO1 | c1nsc(CCC2CO2)n1 | false | C1CCC(CCC2CC2)C1 | c1nsc(CCC2CO2)n1 | 156.21 | 37.97 | 0.8695 | 4 | 0 | 18 | 38.31 |
NC1=CN=C(CO)C=C1Cl | Nc1cnc(CO)cc1Cl | false | CCC1CCC(C)C(C)C1 | c1ccncc1 | 158.588 | 39.5822 | 0.8095 | 3 | 2 | 17 | 59.14 |
CN1CC(ONC1=S)C#C | C#CC1CN(C)C(=S)NO1 | false | CCC1CCC(C)C(C)C1 | S=C1NCCON1 | 156.21 | 42.0697 | -0.2603 | 2 | 1 | 18 | 24.5 |
O=S1(=O)OC2C3CN3CC12 | O=S1(=O)OC2C3CN3CC21 | false | CC1(C)CC2C3CC3CC21 | O=S1(=O)OC2C3CN3CC21 | 161.182 | 32.9418 | -1.2186 | 4 | 0 | 17 | 46.38 |
O=S1(=O)NN=CCC2NC12 | O=S1(=O)NN=CCC2NC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)NN=CCC2NC21 | 161.186 | 35.8762 | -1.4068 | 4 | 2 | 17 | 80.47 |
CC(C)=NN1N=CSC1=O | CC(C)=Nn1ncsc1=O | false | CC(C)CC1CCCC1C | O=c1[nH]ncs1 | 157.198 | 40.555 | 0.5487 | 5 | 0 | 17 | 47.25 |
CC(C)(O)C1=C(Cl)C=NO1 | CC(C)(O)c1oncc1Cl | false | CC1CCCC1C(C)(C)C | c1cnoc1 | 161.588 | 36.7578 | 1.5554 | 3 | 1 | 18 | 46.26 |
CCC(O)C1=NC(C)=CS1 | CCC(O)c1nc(C)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 157.238 | 42.1018 | 1.89492 | 3 | 1 | 21 | 33.12 |
C=C(C1CN1)C1=CSC=C1 | C=C(c1ccsc1)C1CN1 | false | CC(C1CCCC1)C1CC1 | C=C(c1ccsc1)C1CN1 | 151.234 | 45.1437 | 1.7331 | 2 | 1 | 19 | 21.94 |
O=C1CCNNS(=O)(=O)C1 | O=C1CCNNS(=O)(=O)C1 | true | CC1CCCCC(C)(C)C1 | O=C1CCNNS(=O)(=O)C1 | 164.186 | 34.5492 | -1.6168 | 4 | 2 | 18 | 75.27 |
OC1C2COCS(=O)(=O)C12 | O=S1(=O)COCC2C(O)C21 | false | CC1C2CCCC(C)(C)C12 | O=S1(=O)COCC2CC21 | 164.182 | 33.0236 | -1.2518 | 4 | 1 | 18 | 63.6 |
NN=C1CC2=NSC=C2O1 | NN=C1Cc2nscc2O1 | false | CCC1CC2CCCC2C1 | N=C1Cc2nscc2O1 | 155.182 | 38.0684 | 0.3502 | 5 | 1 | 15 | 60.5 |
NNC(=S)N1C=CCC=C1 | NNC(=S)N1C=CCC=C1 | true | CCC(C)C1CCCCC1 | C1=CNC=CC1 | 155.226 | 44.6571 | 0.4677 | 2 | 2 | 19 | 41.29 |
CC1=COC2=C1C(N)=NS2 | Cc1coc2snc(N)c12 | false | CC1CCC2CCC(C)C12 | c1cc2cnsc2o1 | 154.194 | 41.0354 | 1.77992 | 4 | 1 | 16 | 52.05 |
CN1CC=C(CN)NC1=S | CN1CC=C(CN)NC1=S | true | CCC1CCC(C)C(C)C1 | S=C1NC=CCN1 | 157.242 | 45.5011 | -0.3511 | 2 | 2 | 21 | 41.29 |
CNC1=C(Cl)C(CN)=CO1 | CNc1occ(CN)c1Cl | false | CCC1CCC(CC)C1C | c1ccoc1 | 160.604 | 41.1561 | 1.4334 | 3 | 2 | 19 | 51.19 |
C=CC1=NSC2=C1C=NO2 | C=Cc1nsc2oncc12 | false | CCC1CCC2CCCC12 | c1noc2sncc12 | 152.178 | 39.772 | 1.9273 | 4 | 0 | 14 | 38.92 |
CC1=NOC(CC=C)=C1Cl | C=CCc1onc(C)c1Cl | false | CCCC1CCC(C)C1C | c1cnoc1 | 157.6 | 40.151 | 2.36492 | 2 | 0 | 18 | 26.03 |
CC1CN1C1=CC(=O)NS1 | CC1CN1c1cc(=O)[nH]s1 | false | CC1CCC(C2CC2C)C1 | O=c1cc(N2CC2)s[nH]1 | 156.21 | 41.7477 | 0.6449 | 3 | 1 | 18 | 35.87 |
CN=C1SC=C2NCCN12 | CN=c1scc2n1CCN2 | false | CCC1CCC2CCCC12 | N=c1scc2n1CCN2 | 155.226 | 42.2857 | 0.5056 | 4 | 1 | 19 | 29.32 |
CC(NC(N)=S)C(C)(C)O | CC(NC(N)=S)C(C)(C)O | true | CC(C)CC(C)C(C)(C)C | 162.258 | 45.6809 | -0.021 | 2 | 3 | 24 | 58.28 |
|
CC1OC2=C(SN=C12)C=C | C=Cc1snc2c1OC2C | false | CCC1CCC2C(C)CC12 | c1snc2c1OC2 | 153.206 | 41.248 | 2.2395 | 3 | 0 | 17 | 22.12 |
ON1CC=C(C#C)S1(=O)=O | C#CC1=CCN(O)S1(=O)=O | false | CCC1CCC(C)C1(C)C | O=S1(=O)C=CCN1 | 159.166 | 34.3283 | -0.4619 | 3 | 1 | 15 | 57.61 |
CON(C(C)C)C(=S)NN | CON(C(=S)NN)C(C)C | false | CCC(C)C(CC)C(C)C | 163.246 | 43.9051 | 0.0064 | 3 | 2 | 23 | 50.52 |
|
OCC(=C)C1=CNSC1=N | C=C(CO)c1c[nH]sc1=N | false | CCC(C)C1CCCC1C | N=c1cc[nH]s1 | 156.21 | 40.6442 | 0.56117 | 3 | 3 | 18 | 59.87 |
ON1C2CCC=C2NC1=S | ON1C(=S)NC2=CCCC21 | false | CC1CC2CCCC2C1C | S=C1NC2=CCCC2N1 | 156.21 | 40.4642 | 0.612 | 2 | 2 | 18 | 35.5 |
NC1=NC=C2N1SC=C2Cl | Nc1ncc2c(Cl)csn12 | false | CC1CCC2C(C)CCC12 | c1cc2cncn2s1 | 173.628 | 42.4914 | 1.6314 | 4 | 1 | 14 | 43.32 |
ON(CC=C)C(=S)N1CC1 | C=CCN(O)C(=S)N1CC1 | false | CCCC(C)C(C)C1CC1 | C1CN1 | 158.226 | 42.8605 | 0.4641 | 2 | 1 | 20 | 26.48 |
O=CCNNS(=O)(=O)C#C | C#CS(=O)(=O)NNCC=O | false | CCCCCC(C)(C)CC | 162.17 | 34.9552 | -1.8 | 4 | 2 | 16 | 75.27 |
|
NC1CCS(=O)(=O)NC=C1 | NC1C=CNS(=O)(=O)CC1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)CCCC=CN1 | 162.214 | 38.6549 | -0.8495 | 3 | 2 | 20 | 72.19 |
NC1C=CS(=O)(=O)NC1=N | N=C1NS(=O)(=O)C=CC1N | false | CC1CCC(C)(C)CC1C | N=C1CC=CS(=O)(=O)N1 | 161.186 | 36.8976 | -1.26233 | 4 | 3 | 17 | 96.04 |
CC1=C(CC(N)=O)N=CS1 | Cc1scnc1CC(N)=O | false | CC(C)CC1CCCC1C | c1cscn1 | 156.21 | 39.7494 | 0.47932 | 3 | 1 | 18 | 55.98 |
N=C1SN2C3CC3OC2=N1 | N=c1nc2n(s1)C1CC1O2 | false | CC1CC2CC3CC3C2C1 | N=c1nc2n(s1)C1CC1O2 | 155.182 | 34.0287 | 0.12987 | 5 | 1 | 15 | 50.9 |
C=NN1C(=C)C=NS1(=O)=O | C=NN1C(=C)C=NS1(=O)=O | true | CCC1C(C)CCC1(C)C | C=C1C=NS(=O)(=O)N1 | 159.17 | 37.9398 | -0.2531 | 3 | 0 | 15 | 62.1 |
ON1CC2CC=NN2C1=S | ON1CC2CC=NN2C1=S | true | CC1CC2CCCC2C1C | S=C1NCC2CC=NN12 | 157.198 | 39.8265 | 0.0362 | 3 | 1 | 17 | 39.07 |
CC=C1NC(=S)N(N)C=C1 | CC=C1C=CN(N)C(=S)N1 | false | CCC1CCC(C)C(C)C1 | C=C1C=CNC(=S)N1 | 155.226 | 44.6571 | 0.4677 | 2 | 2 | 19 | 41.29 |
O=S1(=O)NC=NNCC=C1 | O=S1(=O)C=CCNN=CN1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=CCNN=CN1 | 161.186 | 37.6902 | -1.034 | 4 | 2 | 17 | 70.56 |
CC1C2C(N)CNC(=S)N12 | CC1C2C(N)CNC(=S)N12 | true | CC1CCC(C)C2C(C)C12 | S=C1NCCC2CN12 | 157.242 | 43.6651 | -0.7255 | 2 | 2 | 21 | 41.06 |
C=CC1=C(C=O)C(=O)NS1 | C=Cc1s[nH]c(=O)c1C=O | false | CCC1CCC(C)C1CC | O=c1ccs[nH]1 | 155.178 | 40.4182 | 0.8919 | 3 | 1 | 15 | 49.93 |
NN=C1COC2=C1C=NS2 | NN=C1COc2sncc21 | false | CCC1CCC2CCCC12 | N=C1COc2sncc21 | 155.182 | 38.3334 | 0.1983 | 5 | 1 | 15 | 60.5 |
OCC1=C(NC=N)SN=C1 | N=CNc1sncc1CO | false | CCCC1CCCC1CC | c1cnsc1 | 157.198 | 40.4432 | 0.65437 | 4 | 3 | 17 | 69 |
OCC1CNCS(=O)(=O)C1 | O=S1(=O)CNCC(CO)C1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CCCNC1 | 165.214 | 37.2323 | -1.4296 | 4 | 2 | 21 | 66.4 |
CC1CC1C(=C)S(C)(=O)=O | C=C(C1CC1C)S(C)(=O)=O | false | CC1CC1C(C)C(C)(C)C | C1CC1 | 160.238 | 41.2548 | 1.2007 | 2 | 0 | 22 | 34.14 |
CS(=O)(=O)C1(CC#C)CN1 | C#CCC1(S(C)(=O)=O)CN1 | false | CCCC1(C(C)(C)C)CC1 | C1CN1 | 159.21 | 39.0275 | -0.6462 | 3 | 1 | 19 | 56.08 |
CC(=C)CC1=CSC=C1Cl | C=C(C)Cc1cscc1Cl | false | CC(C)CC1CCCC1C | c1ccsc1 | 172.68 | 47.847 | 3.5201 | 1 | 0 | 19 | 0 |
CCC1=C(SC(=O)N1)N=N | CCc1[nH]c(=O)sc1N=N | false | CCC1CC(C)CC1CC | O=c1[nH]ccs1 | 157.198 | 39.1254 | 1.66127 | 4 | 2 | 17 | 69.07 |
CC1=NSC(=C1N)[N+]([O-])=O | Cc1nsc([N+](=O)[O-])c1N | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 159.17 | 37.9178 | 0.94192 | 5 | 1 | 15 | 82.05 |
NCC1=NN2C=CSC2=C1 | NCc1cc2sccn2n1 | false | CCC1CC2CCCC2C1 | c1cc2sccn2n1 | 153.21 | 40.9604 | 0.8545 | 4 | 1 | 17 | 43.32 |
CC(O)C1=C(Cl)C(C)=CN1 | Cc1c[nH]c(C(C)O)c1Cl | false | CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 159.616 | 41.1735 | 2.02982 | 1 | 2 | 20 | 36.02 |
NC(=S)N1CC1C=CCO | NC(=S)N1CC1C=CCO | true | CCCCC1CC1C(C)C | C1CN1 | 158.226 | 43.5052 | -0.5373 | 2 | 2 | 20 | 49.26 |
NS(=O)(=O)C(CC#C)C=C | C#CCC(C=C)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 159.21 | 40.5422 | -0.1472 | 2 | 1 | 19 | 60.16 |
|
CN(C1CCC1=O)C(N)=S | CN(C(N)=S)C1CCC1=O | false | CC(C)C(C)C1CCC1C | O=C1CCC1 | 158.226 | 42.5774 | -0.1067 | 2 | 1 | 20 | 46.33 |
CC(N)(CS(N)(=O)=O)C=C | C=CC(C)(N)CS(N)(=O)=O | false | CCC(C)(C)CC(C)(C)C | 164.23 | 40.7636 | -0.8217 | 3 | 2 | 22 | 86.18 |
|
NC1=CC=C(S1)C(O)C#N | N#CC(O)c1ccc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 154.194 | 39.3042 | 0.88728 | 4 | 2 | 16 | 70.04 |
CC(=C)OC1=CC(Cl)=CO1 | C=C(C)Oc1cc(Cl)co1 | false | CC(C)CC1CCC(C)C1 | c1ccoc1 | 158.584 | 39.16 | 2.8454 | 2 | 0 | 17 | 22.37 |
C=CC1=CSC2=C1N=CO2 | C=Cc1csc2ocnc12 | false | CCC1CCC2CCCC12 | c1nc2ccsc2o1 | 151.19 | 41.977 | 2.5323 | 3 | 0 | 15 | 26.03 |
CCC1=NOC2=C1C=NS2 | CCc1noc2sncc12 | false | CCC1CCC2CCCC12 | c1noc2sncc12 | 154.194 | 39.059 | 1.8467 | 4 | 0 | 16 | 38.92 |
CC=CS(=O)(=O)C(=C)C=O | C=C(C=O)S(=O)(=O)C=CC | false | CCCC(C)(C)C(C)CC | 160.194 | 38.9378 | 0.6474 | 3 | 0 | 18 | 51.21 |
|
C#CC1=CC=C(S1)C1CN1 | C#Cc1ccc(C2CN2)s1 | false | CCC1CCC(C2CC2)C1 | c1csc(C2CN2)c1 | 149.218 | 42.9977 | 1.3737 | 2 | 1 | 17 | 21.94 |
CCNC1=C(C)C(Cl)=CN1 | CCNc1[nH]cc(Cl)c1C | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 158.632 | 44.7034 | 2.40832 | 1 | 2 | 21 | 27.82 |
OCC1CNC=CS1(=O)=O | O=S1(=O)C=CNCC1CO | false | CCC1CCCCC1(C)C | O=S1(=O)C=CNCC1 | 163.198 | 36.9363 | -1.1635 | 4 | 2 | 19 | 66.4 |
CCCC1=CCS(=O)(=O)O1 | CCCC1=CCS(=O)(=O)O1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CC=CO1 | 162.21 | 37.8628 | 1.0304 | 3 | 0 | 20 | 43.37 |
C#CCCNC1=CC=CS1 | C#CCCNc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 151.234 | 46.2587 | 2.1833 | 2 | 1 | 19 | 12.03 |
CC#CC1=C(O)C(Cl)=CN1 | CC#Cc1[nH]cc(Cl)c1O | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 155.584 | 40.0195 | 1.7451 | 1 | 2 | 16 | 36.02 |
OC1=CSN=C1C=CC=C | C=CC=Cc1nscc1O | false | CCCCC1CCCC1C | c1cnsc1 | 153.206 | 43.0098 | 2.0479 | 3 | 1 | 17 | 33.12 |
CN(C(N)=S)C1(C)CCC1 | CN(C(N)=S)C1(C)CCC1 | true | CC(C)C(C)C1(C)CCC1 | C1CCC1 | 158.27 | 46.8044 | 1.1044 | 1 | 1 | 24 | 29.26 |
CC1=CC2=C(C)SN=C2N1 | Cc1cc2c(C)snc2[nH]1 | false | CC1CC2CCC(C)C2C1 | c1cc2csnc2[nH]1 | 152.222 | 43.4447 | 2.24124 | 2 | 1 | 18 | 28.68 |
CC(N)C1=CSN=C1NO | CC(N)c1csnc1NO | false | CCC1CCCC1C(C)C | c1cnsc1 | 159.214 | 40.1256 | 0.9639 | 5 | 3 | 19 | 71.17 |
CC(=O)C1=C(C)SC(=O)N1 | CC(=O)c1[nH]c(=O)sc1C | false | CC1CC(C)C(C(C)C)C1 | O=c1[nH]ccs1 | 157.194 | 39.6812 | 0.94742 | 3 | 1 | 17 | 49.93 |
CC1OCCC2=NSC=C12 | CC1OCCc2nscc21 | false | CC1CCCC2CCCC12 | c1snc2c1COCC2 | 155.222 | 40.185 | 1.7768 | 3 | 0 | 19 | 22.12 |
CN1C(=C)C2CCN2C1=S | C=C1C2CCN2C(=S)N1C | false | CC1C(C)C2CCC2C1C | C=C1NC(=S)N2CCC12 | 154.238 | 44.612 | 0.8047 | 1 | 0 | 20 | 6.48 |
O=S1(=O)C=CC2NN=CC12 | O=S1(=O)C=CC2NN=CC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)C=CC2NN=CC21 | 158.182 | 37.2635 | -0.7453 | 4 | 1 | 16 | 58.53 |
CC1=C(SN=C1)C(C)(C)N | Cc1cnsc1C(C)(C)N | false | CC1CCCC1C(C)(C)C | c1cnsc1 | 156.254 | 44.0644 | 1.64532 | 3 | 1 | 22 | 38.91 |
NC(=S)NC(=C)C1(O)CC1 | C=C(NC(N)=S)C1(O)CC1 | false | CC(C)CC(C)C1(C)CC1 | C1CC1 | 158.226 | 43.2449 | -0.1418 | 2 | 3 | 20 | 58.28 |
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