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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
NN1C(=N)C=CC(Cl)=C1O | N=c1ccc(Cl)c(O)n1N | false | CC1CCC(C)C(C)C1C | N=c1cccc[nH]1 | 159.576 | 37.1119 | 0.04037 | 4 | 3 | 16 | 75.03 |
CC1C2CC2S(=O)(=O)C1C | CC1C2CC2S(=O)(=O)C1C | true | CC1C2CC2C(C)(C)C1C | O=S1(=O)CCC2CC21 | 160.238 | 39.4408 | 0.8279 | 2 | 0 | 22 | 34.14 |
NS(=O)(=O)C1=CC(O)CC1 | NS(=O)(=O)C1=CC(O)CC1 | true | CC1CCC(C(C)(C)C)C1 | C1=CCCC1 | 163.198 | 36.431 | -0.6865 | 3 | 2 | 19 | 80.39 |
C1CC2=C(CC=C1)SN=N2 | C1=CCc2snnc2CC1 | false | C1CCC2CCCC2CC1 | C1=CCc2snnc2CC1 | 152.222 | 41.074 | 1.583 | 3 | 0 | 18 | 25.78 |
CC(N)=C(C#C)S(O)(=O)=O | C#CC(=C(C)N)S(=O)(=O)O | false | CCC(C(C)C)C(C)(C)C | 161.182 | 37.269 | -0.3024 | 3 | 2 | 17 | 80.39 |
|
C=C1CC2=C(NC(=N)S2)O1 | C=C1Cc2sc(=N)[nH]c2O1 | false | CC1CC2CC(C)CC2C1 | C=C1Cc2sc(=N)[nH]c2O1 | 154.194 | 37.9964 | 1.00427 | 3 | 2 | 16 | 48.87 |
OC1=C(Cl)C(CC#N)=CN1 | N#CCc1c[nH]c(O)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 156.572 | 36.7845 | 1.43978 | 2 | 2 | 15 | 59.81 |
NNS(=O)(=O)C1=COCC1 | NNS(=O)(=O)C1=COCC1 | true | CCC(C)(C)C1CCCC1 | C1=COCC1 | 164.186 | 34.8949 | -0.9588 | 4 | 2 | 18 | 81.42 |
CC1=CN=CC(Cl)=C1C#C | C#Cc1c(C)cncc1Cl | false | CCC1C(C)CCCC1C | c1ccncc1 | 151.596 | 41.919 | 2.02472 | 1 | 0 | 16 | 12.89 |
CC1C2(CC2)ONS1(=O)=O | CC1C2(CC2)ONS1(=O)=O | true | CC1C(C)(C)CCC12CC2 | O=S1(=O)CC2(CC2)ON1 | 163.198 | 34.5675 | -0.2279 | 3 | 1 | 19 | 55.4 |
O=CNS(=O)(=O)NCC#C | C#CCNS(=O)(=O)NC=O | false | CCCCC(C)(C)CCC | 162.17 | 34.9552 | -1.8 | 3 | 2 | 16 | 75.27 |
|
COC1=NNC(=S)N(C)C1 | COC1=NNC(=S)N(C)C1 | true | CCC1CCC(C)C(C)C1 | S=C1NCC=NN1 | 159.214 | 42.8077 | -0.2338 | 3 | 1 | 19 | 36.86 |
CN1C=C(Cl)C(=O)C(C)=N1 | Cc1nn(C)cc(Cl)c1=O | false | CC1CC(C)C(C)C(C)C1 | O=c1cc[nH]nc1 | 158.588 | 39.225 | 0.74212 | 3 | 0 | 17 | 34.89 |
COCC=CS(=O)(=O)C=C | C=CS(=O)(=O)C=CCOC | false | CCCCCC(C)(C)CC | 162.21 | 40.1328 | 0.7048 | 3 | 0 | 20 | 43.37 |
|
ON1C=CCN(C=N)C1=S | N=CN1CC=CN(O)C1=S | false | CCC1CCCC(C)C1C | S=C1NC=CCN1 | 157.198 | 40.8532 | 0.39887 | 3 | 2 | 17 | 50.56 |
OC1C2CC1S(=O)(=O)CC2 | O=S1(=O)CCC2CC1C2O | false | CC1C2CCC(C)(C)C1C2 | O=S1(=O)CCC2CC1C2 | 162.21 | 36.3056 | -0.4457 | 3 | 1 | 20 | 54.37 |
C=COS(=O)(=O)C(=C)C#C | C#CC(=C)S(=O)(=O)OC=C | false | CCCC(C)(C)C(C)CC | 158.178 | 38.1748 | 0.6232 | 3 | 0 | 16 | 43.37 |
|
CON1C=CC2=C1SC=N2 | COn1ccc2ncsc21 | false | CCC1CCC2CCCC12 | c1cc2ncsc2[nH]1 | 154.194 | 40.114 | 1.1562 | 4 | 0 | 16 | 27.05 |
CCC1(C)CCS(=O)(=O)C1 | CCC1(C)CCS(=O)(=O)C1 | true | CCC1(C)CCC(C)(C)C1 | O=S1(=O)CCCC1 | 162.254 | 41.6688 | 1.2212 | 2 | 0 | 24 | 34.14 |
OCC(=C)N1C=CC(Cl)=C1 | C=C(CO)n1ccc(Cl)c1 | false | CCC(C)C1CCC(C)C1 | c1cc[nH]c1 | 157.6 | 41.8578 | 1.6045 | 2 | 1 | 18 | 25.16 |
CC1=CC(C#C)S(=O)(=O)C1 | C#CC1C=C(C)CS1(=O)=O | false | CCC1CC(C)CC1(C)C | O=S1(=O)CC=CC1 | 156.206 | 40.1648 | 0.3629 | 2 | 0 | 18 | 34.14 |
NCC1CNC(=S)N2CC12 | NCC1CNC(=S)N2CC12 | true | CCC1CCC(C)C2CC12 | S=C1NCCC2CN12 | 157.242 | 43.6391 | -0.8664 | 2 | 2 | 21 | 41.06 |
O=S1(=O)CCCCCON1 | O=S1(=O)CCCCCON1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CCCCCON1 | 165.214 | 36.7255 | 0.0213 | 3 | 1 | 21 | 55.4 |
NC(=S)N1C2CC2CC1=C | C=C1CC2CC2N1C(N)=S | false | CC(C)C1C(C)CC2CC21 | C=C1CC2CC2N1 | 154.238 | 44.2764 | 0.8379 | 1 | 1 | 20 | 29.26 |
NC1=C(CNC(=S)N1)C#N | N#CC1=C(N)NC(=S)NC1 | false | CCC1CCC(C)CC1C | S=C1NC=CCN1 | 154.198 | 40.5628 | -0.84202 | 3 | 3 | 16 | 73.87 |
O=S1(=O)C2OC1C1OCC21 | O=S1(=O)C2OC1C1OCC12 | false | CC1(C)C2CC1C1CCC12 | O=S1(=O)C2OC1C1OCC12 | 162.166 | 30.8108 | -0.8878 | 4 | 0 | 16 | 52.6 |
CCC1=NC2=C(S1)N=CO2 | CCc1nc2ocnc2s1 | false | CCC1CC2CCCC2C1 | c1nc2scnc2o1 | 154.194 | 39.059 | 1.8467 | 4 | 0 | 16 | 38.92 |
CC1CC(O1)C1=NSC=N1 | CC1CC(c2ncsn2)O1 | false | CC1CC(C2CCCC2)C1 | c1nc(C2CCO2)ns1 | 156.21 | 37.814 | 1.388 | 4 | 0 | 18 | 35.01 |
N=CNS(=O)(=O)C#CC=O | N=CNS(=O)(=O)C#CC=O | true | CCCCC(C)(C)CCC | 160.154 | 34.6792 | -1.32733 | 4 | 2 | 14 | 87.09 |
|
COC(=O)N1C=CC(Cl)=C1 | COC(=O)n1ccc(Cl)c1 | false | CCC(C)C1CCC(C)C1 | c1cc[nH]c1 | 159.572 | 37.245 | 1.756 | 3 | 0 | 16 | 31.23 |
CC(C=O)=C1NNC(=S)N1 | CC(C=O)=C1NNC(=S)N1 | true | CCC(C)C1CCC(C)C1 | C=C1NNC(=S)N1 | 157.198 | 40.7691 | -0.6009 | 3 | 3 | 17 | 53.16 |
CC1=C(O)SC(=C1)[N+]([O-])=O | Cc1cc([N+](=O)[O-])sc1O | false | CC(C)C1CC(C)C(C)C1 | c1ccsc1 | 159.166 | 37.3752 | 1.67032 | 4 | 1 | 15 | 63.37 |
CC1=CC2=C(C=NS2)C=N1 | Cc1cc2sncc2cn1 | false | CC1CCC2CCCC2C1 | c1cc2sncc2cn1 | 150.206 | 42.152 | 1.99972 | 3 | 0 | 16 | 25.78 |
CC=NN=CCS(N)(=O)=O | CC=NN=CCS(N)(=O)=O | true | CCCCCCC(C)(C)C | 163.202 | 40.6322 | -0.6486 | 4 | 1 | 19 | 84.88 |
|
NCC1CS(=O)(=O)NC=N1 | NCC1CS(=O)(=O)NC=N1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CCN=CN1 | 163.202 | 38.2569 | -1.725 | 4 | 2 | 19 | 84.55 |
CC1C2C3CN3S(=O)(=O)N12 | CC1C2C3CN3S(=O)(=O)N12 | true | CC1C2C3CC3C(C)(C)C12 | O=S1(=O)N2CC2C2CN21 | 160.198 | 34.5028 | -0.9983 | 2 | 0 | 18 | 40.16 |
O=S1(=O)N=CN2CCCC12 | O=S1(=O)N=CN2CCCC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)N=CN2CCCC21 | 160.198 | 37.1398 | -0.22 | 3 | 0 | 18 | 49.74 |
CC1CS(=O)(=O)CCCO1 | CC1CS(=O)(=O)CCCO1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)CCCOCC1 | 164.226 | 38.6848 | 0.21 | 3 | 0 | 22 | 43.37 |
CC(=C)OCC1=NSC=C1 | C=C(C)OCc1ccsn1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 155.222 | 41.717 | 2.1933 | 3 | 0 | 19 | 22.12 |
OC1=CN(CC=C)SC1=O | C=CCn1cc(O)c(=O)s1 | false | CCCC1CC(C)C(C)C1 | O=c1cc[nH]s1 | 157.194 | 40.4408 | 0.8014 | 4 | 1 | 17 | 42.23 |
CC1=CCCS(=O)(=O)C=C1 | CC1=CCCS(=O)(=O)C=C1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)C=CC=CCC1 | 158.222 | 41.3008 | 1.2649 | 2 | 0 | 20 | 34.14 |
NC1=NNC(C2CO2)=C1Cl | Nc1n[nH]c(C2CO2)c1Cl | false | CC1CCC(C2CC2)C1C | c1cc(C2CO2)[nH]n1 | 159.576 | 36.7031 | 0.7166 | 3 | 2 | 16 | 67.23 |
CCC1=CC(Cl)=C(CN)N1 | CCc1cc(Cl)c(CN)[nH]1 | false | CCC1CC(C)C(CC)C1 | c1cc[nH]c1 | 158.632 | 43.0721 | 1.6892 | 1 | 2 | 21 | 41.81 |
O=S1(=O)CC2(CCNC2)N1 | O=S1(=O)CC2(CCNC2)N1 | true | CC1(C)CC2(CCCC2)C1 | O=S1(=O)CC2(CCNC2)N1 | 162.214 | 37.1402 | -1.3485 | 3 | 2 | 20 | 58.2 |
NN1CC(CC#C)NC1=S | C#CCC1CN(N)C(=S)N1 | false | CCCC1CC(C)C(C)C1 | S=C1NCCN1 | 155.226 | 43.8651 | -0.5579 | 2 | 2 | 19 | 41.29 |
NC(=S)NC=NCCCO | NC(=S)NC=NCCCO | true | CCCCCCCC(C)C | 161.23 | 44.9829 | -0.7697 | 3 | 3 | 21 | 70.64 |
|
CCC1=CSC(OC=O)=N1 | CCc1csc(OC=O)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 157.194 | 38.184 | 1.2407 | 4 | 0 | 17 | 39.19 |
ONC(=S)N1CCC2CC12 | ONC(=S)N1CCC2CC21 | false | CCC(C)C1CCC2CC21 | C1CC2CC2N1 | 158.226 | 40.7382 | 0.3443 | 2 | 2 | 20 | 35.5 |
CC1NC1S(=O)(=O)N(C)O | CC1NC1S(=O)(=O)N(C)O | true | CC1CC1C(C)(C)C(C)C | C1CN1 | 166.202 | 34.855 | -1.045 | 4 | 2 | 20 | 79.55 |
CCC1=C(C#C)C(Cl)=CO1 | C#Cc1c(Cl)coc1CC | false | CCC1CCC(C)C1CC | c1ccoc1 | 154.596 | 41.031 | 2.4767 | 1 | 0 | 17 | 13.14 |
CC1=CC(=O)C2=CSC=C12 | CC1=CC(=O)c2cscc21 | false | CC1CC(C)C2CCCC12 | O=C1C=Cc2cscc21 | 150.202 | 42.3005 | 2.3477 | 2 | 0 | 16 | 17.07 |
O=CNCS(=O)(=O)C1CC1 | O=CNCS(=O)(=O)C1CC1 | true | CCCCC(C)(C)C1CC1 | C1CC1 | 163.198 | 36.0085 | -0.7329 | 3 | 1 | 19 | 63.24 |
CNC1=CC(Cl)=C(N1)C#C | C#Cc1[nH]c(NC)cc1Cl | false | CCC1CC(C)C(CC)C1 | c1cc[nH]c1 | 154.6 | 43.2844 | 1.6911 | 1 | 2 | 17 | 27.82 |
CC(O)C1CN1S(N)(=O)=O | CC(O)C1CN1S(N)(=O)=O | true | CC(C)C1CC1C(C)(C)C | C1CN1 | 166.202 | 35.282 | -1.7451 | 3 | 2 | 20 | 83.4 |
NCC1=CCC2=NSN=C12 | NCC1=CCc2nsnc21 | false | CCC1CCC2CCCC12 | C1=Cc2nsnc2C1 | 153.21 | 40.6444 | 0.4363 | 4 | 1 | 17 | 51.8 |
COS(=O)(=O)C(C)=CCN | COS(=O)(=O)C(C)=CCN | true | CCCC(C)C(C)(C)CC | 165.214 | 38.7402 | -0.1749 | 4 | 1 | 21 | 69.39 |
|
OC1=C(O)C(CC=C)=NS1 | C=CCc1nsc(O)c1O | false | CCCC1CCC(C)C1C | c1cnsc1 | 157.194 | 39.3446 | 1.2828 | 4 | 2 | 17 | 53.35 |
CC1=CC=CC2=C1N=NS2 | Cc1cccc2snnc12 | false | CC1CCCC2CCCC12 | c1ccc2snnc2c1 | 150.206 | 42.152 | 1.99972 | 3 | 0 | 16 | 25.78 |
O=CC1=CSC(CC#C)=N1 | C#CCc1nc(C=O)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 151.19 | 40.0385 | 1.1313 | 3 | 0 | 15 | 29.96 |
C=C1CC=CCNC(=S)N1 | C=C1CC=CCNC(=S)N1 | true | CC1CCCCCC(C)C1 | C=C1CC=CCNC(=S)N1 | 154.238 | 46.6334 | 0.9241 | 1 | 2 | 20 | 24.06 |
O=S1(=O)OCCC1CC#C | C#CCC1CCOS1(=O)=O | false | CCCC1CCCC1(C)C | O=S1(=O)CCCO1 | 160.194 | 36.7268 | 0.1284 | 3 | 0 | 18 | 43.37 |
CC1CC2=C(C1)C(Cl)=CS2 | CC1Cc2scc(Cl)c2C1 | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)CCC2 | 172.68 | 45.901 | 3.1362 | 1 | 0 | 19 | 0 |
NC1=C(N)C(Cl)=C(O1)C=C | C=Cc1oc(N)c(N)c1Cl | false | CCC1CC(C)C(C)C1C | c1ccoc1 | 158.588 | 42.6338 | 1.7404 | 3 | 2 | 17 | 65.18 |
CC1=CC2=C(S1)C=C(O)S2 | Cc1cc2sc(O)cc2s1 | false | CC1CC2CC(C)CC2C1 | c1cc2sccc2s1 | 170.258 | 46.1038 | 2.97682 | 3 | 1 | 16 | 20.23 |
CN=C1N=C(SN1C)C=O | CN=c1nc(C=O)sn1C | false | CCC1CC(C)C(CC)C1 | N=c1ncs[nH]1 | 157.198 | 37.9595 | -0.1754 | 5 | 0 | 17 | 47.25 |
CC1N2C(=CSC2=N)C1=O | CC1C(=O)c2csc(=N)n21 | false | CC1CCC2C(C)C(C)C12 | N=c1scc2n1CC2=O | 154.194 | 37.2052 | 0.78637 | 4 | 1 | 16 | 45.85 |
CC1=CC=C(Cl)C(=O)N1N | Cc1ccc(Cl)c(=O)n1N | false | CC1CCC(C)C(C)C1C | O=c1cccc[nH]1 | 158.588 | 40.5994 | 0.52392 | 3 | 1 | 17 | 48.02 |
CC(C)=C1NC(=S)NN=C1 | CC(C)=C1C=NNC(=S)N1 | false | CC1CCCC(C(C)C)C1 | C=C1C=NNC(=S)N1 | 155.226 | 45.7354 | 0.7438 | 2 | 2 | 19 | 36.42 |
NC1=C2OC=C(O)C2=CS1 | Nc1scc2c(O)coc12 | false | CC1CCC2C(C)CCC12 | c1cc2cscc2o1 | 155.178 | 40.1682 | 1.7821 | 4 | 2 | 15 | 59.39 |
CCOC1=NC=NS1(=O)=O | CCOC1=NC=NS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=NC=N1 | 162.17 | 36.4728 | -0.2494 | 4 | 0 | 16 | 68.09 |
O=COC1C=CCS1(=O)=O | O=COC1C=CCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CC=CC1 | 162.166 | 33.8638 | -0.5299 | 4 | 0 | 16 | 60.44 |
CNCC1=CC(C)=C(N)S1 | CNCc1cc(C)c(N)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 156.254 | 46.2321 | 1.35812 | 3 | 2 | 22 | 38.05 |
OC(=O)C=CC1=NC=CS1 | O=C(O)C=Cc1nccs1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 155.178 | 38.7838 | 1.2409 | 3 | 1 | 15 | 50.19 |
CC1=C(SC(=N)N1N)C=C | C=Cc1sc(=N)n(N)c1C | false | CCC1CC(C)C(C)C1C | N=c1[nH]ccs1 | 155.226 | 43.1421 | 0.69429 | 4 | 2 | 19 | 54.8 |
CNS(=O)(=O)N(O)C(C)C | CNS(=O)(=O)N(O)C(C)C | true | CCC(C)(C)C(C)C(C)C | 168.218 | 36.741 | -0.4498 | 3 | 2 | 22 | 69.64 |
|
C#CC1=CC(=CS1)C1CN1 | C#Cc1cc(C2CN2)cs1 | false | CCC1CCC(C2CC2)C1 | c1cc(C2CN2)cs1 | 149.218 | 42.9977 | 1.3737 | 2 | 1 | 17 | 21.94 |
NC(=O)C=CC1=CSC=N1 | NC(=O)C=Cc1cscn1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 154.194 | 40.3424 | 0.6416 | 3 | 1 | 16 | 55.98 |
CCC=CC1=C(C)C=CS1 | CCC=Cc1sccc1C | false | CCCCC1CCCC1C | c1ccsc1 | 152.262 | 48.381 | 3.47972 | 1 | 0 | 22 | 0 |
CC1CC11COS(=O)(=O)N1 | CC1CC12COS(=O)(=O)N2 | false | CC1CC12CCC(C)(C)C2 | O=S1(=O)NC2(CC2)CO1 | 163.198 | 34.5195 | -0.3704 | 3 | 1 | 19 | 55.4 |
CC=CC1=NSC(=C1)C#N | CC=Cc1cc(C#N)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 150.206 | 41.537 | 2.04788 | 3 | 0 | 16 | 36.68 |
CN(CC=C)C1=NC=CS1 | C=CCN(C)c1nccs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 154.238 | 45.581 | 1.7653 | 3 | 0 | 20 | 16.13 |
CC(C)CC1=C(C)N=NS1 | Cc1nnsc1CC(C)C | false | CC(C)CC1CCCC1C | c1csnn1 | 156.254 | 43.188 | 2.04502 | 3 | 0 | 22 | 25.78 |
CC1=CSC=C1CC1CN1 | Cc1cscc1CC1CN1 | false | CC1CCCC1CC1CC1 | c1cc(CC2CN2)cs1 | 153.25 | 44.5507 | 1.57082 | 2 | 1 | 21 | 21.94 |
O=C1NNCC2=NSC=C12 | O=C1NNCc2nscc21 | false | CC1CCCC2CCCC12 | O=C1NNCc2nscc21 | 155.182 | 36.4199 | -0.1089 | 4 | 2 | 15 | 54.02 |
CNCC#CS(=O)(=O)C#C | C#CS(=O)(=O)C#CCNC | false | CCCCCC(C)(C)CC | 157.194 | 39.4555 | -0.8278 | 3 | 1 | 17 | 46.17 |
|
CC1=CN2SC=NC2=C1C | Cc1cn2scnc2c1C | false | CC1CC2CCCC2C1C | c1cc2ncsn2c1 | 152.222 | 42.543 | 2.01264 | 3 | 0 | 18 | 17.3 |
CN(C)C1=C(C)SC=C1O | Cc1scc(O)c1N(C)C | false | CC(C)C1C(C)CCC1C | c1ccsc1 | 157.238 | 45.0478 | 1.82812 | 3 | 1 | 21 | 23.47 |
COCC1=C(N)C(Cl)=CO1 | COCc1occ(Cl)c1N | false | CCCC1CCC(C)C1C | c1ccoc1 | 161.588 | 38.8434 | 1.6616 | 3 | 1 | 18 | 48.39 |
O=C1OC2=C(CCCN2)S1 | O=c1oc2c(s1)CCCN2 | false | CC1CC2CCCCC2C1 | O=c1oc2c(s1)CCCN2 | 157.194 | 39.6657 | 1.0594 | 4 | 1 | 17 | 42.24 |
C=C1CS(=O)(=O)CC1C=O | C=C1CS(=O)(=O)CC1C=O | true | CCC1CC(C)(C)CC1C | C=C1CCS(=O)(=O)C1 | 160.194 | 37.3478 | -0.2139 | 3 | 0 | 18 | 51.21 |
CNNS(=O)(=O)C(=C)CO | C=C(CO)S(=O)(=O)NNC | false | CCCC(C)(C)C(C)CC | 166.202 | 37.341 | -1.4538 | 4 | 3 | 20 | 78.43 |
|
CON1N=CC(Cl)=CC1=N | COn1ncc(Cl)cc1=N | false | CCC1CCC(C)CC1C | N=c1cccn[nH]1 | 159.576 | 35.5957 | 0.07437 | 4 | 1 | 16 | 50.9 |
CCC(CS(N)(=O)=O)NC | CCC(CS(N)(=O)=O)NC | true | CCC(CC)CC(C)(C)C | 166.246 | 41.1129 | -0.7271 | 3 | 2 | 24 | 72.19 |
|
NC(=CS(N)(=O)=O)C1CO1 | NC(=CS(N)(=O)=O)C1CO1 | true | CC(CC(C)(C)C)C1CC1 | C1CO1 | 164.186 | 35.1176 | -1.5262 | 4 | 2 | 18 | 98.71 |
CCC(=O)CCS(C)(=O)=O | CCC(=O)CCS(C)(=O)=O | true | CCC(C)CCC(C)(C)C | 164.226 | 39.6258 | 0.4002 | 3 | 0 | 22 | 51.21 |
|
NC1C(O)C2CN2S1(=O)=O | NC1C(O)C2CN2S1(=O)=O | true | CC1C2CC2C(C)(C)C1C | O=S1(=O)CCC2CN21 | 164.186 | 33.396 | -2.3403 | 4 | 2 | 18 | 83.4 |
CC1=CCNC(=S)N1C=N | CC1=CCNC(=S)N1C=N | true | CCC1C(C)CCCC1C | S=C1NC=CCN1 | 155.226 | 44.9804 | 0.68737 | 2 | 2 | 19 | 39.12 |
NN1CC(=C)CN(O)C1=S | C=C1CN(N)C(=S)N(O)C1 | false | CC1CC(C)C(C)C(C)C1 | C=C1CNC(=S)NC1 | 159.214 | 41.1239 | -0.292 | 3 | 2 | 19 | 52.73 |
CNCC1=COC(C)=C1Cl | CNCc1coc(C)c1Cl | false | CCCC1CCC(C)C1C | c1ccoc1 | 159.616 | 41.2187 | 1.96082 | 2 | 1 | 20 | 25.17 |
CCCC1=CSC(=C1)C#N | CCCc1csc(C#N)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 151.234 | 43.029 | 2.57228 | 2 | 0 | 19 | 23.79 |
Subsets and Splits