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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
OC1CN(N=C)S(=O)(=O)C1 | C=NN1CC(O)CS1(=O)=O | false | CCC1CC(C)CC1(C)C | O=S1(=O)CCCN1 | 164.186 | 36.0486 | -1.3917 | 4 | 1 | 18 | 69.97 |
NC(C#C)C1=CNSC1=N | C#CC(N)c1c[nH]sc1=N | false | CCC(C)C1CCCC1C | N=c1cc[nH]s1 | 153.21 | 40.2858 | 0.18867 | 3 | 3 | 17 | 65.66 |
COC1=CC(Cl)=C(N1)C#C | C#Cc1[nH]c(OC)cc1Cl | false | CCC1CC(C)C(CC)C1 | c1cc[nH]c1 | 155.584 | 40.2897 | 1.658 | 1 | 1 | 16 | 25.02 |
CNC1=C(CN)SC(=O)N1 | CNc1[nH]c(=O)sc1CN | false | CCC1CC(C)CC1CC | O=c1[nH]ccs1 | 159.214 | 42.3778 | -0.0632 | 4 | 3 | 19 | 70.91 |
CC(C)C1=CN=C(S1)C#N | CC(C)c1cnc(C#N)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 152.222 | 40.918 | 2.13818 | 3 | 0 | 18 | 36.68 |
CC1C(=C)C=NNS1(=O)=O | C=C1C=NNS(=O)(=O)C1C | false | CC1CCCC(C)(C)C1C | C=C1C=NNS(=O)(=O)C1 | 160.198 | 39.1495 | -0.1501 | 3 | 1 | 18 | 58.53 |
CC1CCC2=C1C(=O)SN2 | CC1CCc2[nH]sc(=O)c21 | false | CC1CCC2CCC(C)C12 | O=c1s[nH]c2c1CCC2 | 155.222 | 41.6757 | 1.4861 | 2 | 1 | 19 | 32.86 |
CC1=C2COC2=C(CN)S1 | Cc1sc(CN)c2c1CO2 | false | CCC1CC(C)C2CCC12 | c1scc2c1CO2 | 155.222 | 41.2794 | 1.40762 | 3 | 1 | 19 | 35.25 |
CC(C)C1=CC=C(CO)S1 | CC(C)c1ccc(CO)s1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 156.25 | 44.3308 | 2.3638 | 2 | 1 | 22 | 20.23 |
CCC(C)CS(=O)(=O)C=C | C=CS(=O)(=O)CC(C)CC | false | CCC(C)CC(C)(C)CC | 162.254 | 43.4388 | 1.5908 | 2 | 0 | 24 | 34.14 |
|
CC=CN1OC=NNC1=S | CC=CN1OC=NNC1=S | true | CCCC1CCCCC1C | S=C1NN=CON1 | 157.198 | 41.9637 | 0.585 | 3 | 1 | 17 | 36.86 |
CC=C1C=CC(=O)S1(=O)=O | CC=C1C=CC(=O)S1(=O)=O | true | CCC1CCC(C)C1(C)C | C=C1C=CC(=O)S1(=O)=O | 158.178 | 36.8238 | 0.4014 | 3 | 0 | 16 | 51.21 |
CC1C2CS(=O)(=O)C1CO2 | CC1C2CS(=O)(=O)C1CO2 | true | CC1C2CCC1C(C)(C)C2 | O=S1(=O)CC2CC1CO2 | 162.21 | 36.4788 | -0.1817 | 3 | 0 | 20 | 43.37 |
C=CC1CCCNS1(=O)=O | C=CC1CCCNS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CCCCN1 | 161.226 | 40.1415 | 0.2542 | 2 | 1 | 21 | 46.17 |
COS(=O)(=O)C1C(C)C1O | COS(=O)(=O)C1C(C)C1O | true | CCC(C)(C)C1C(C)C1C | C1CC1 | 166.198 | 34.8876 | -0.6582 | 4 | 1 | 20 | 63.6 |
O=CC12CC1NC(=S)NN2 | O=CC12CC1NC(=S)NN2 | true | CCC12CCC(C)CC1C2 | S=C1NNC2CC2N1 | 157.198 | 39.2051 | -1.3213 | 3 | 3 | 17 | 53.16 |
CC(C)N1SC(=N)N=C1C | Cc1nc(=N)sn1C(C)C | false | CC1CC(C)C(C(C)C)C1 | N=c1nc[nH]s1 | 157.242 | 41.0807 | 1.31339 | 4 | 1 | 21 | 41.67 |
CCC1=C(SC(N)=C1)C#C | C#Cc1sc(N)cc1CC | false | CCC1CC(C)CC1CC | c1ccsc1 | 151.234 | 46.0444 | 1.874 | 2 | 1 | 19 | 26.02 |
CC(ON=C)C1=CSC=C1 | C=NOC(C)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 155.222 | 43.368 | 2.4413 | 3 | 0 | 19 | 21.59 |
NCC1=C(NC=C1Cl)C=C | C=Cc1[nH]cc(Cl)c1CN | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 156.616 | 43.7851 | 1.7698 | 1 | 2 | 19 | 41.81 |
CC1=CC(=C)C2=CSC=C12 | C=C1C=C(C)c2cscc21 | false | CC1CC(C)C2CCCC12 | C=C1C=Cc2cscc21 | 148.23 | 47.004 | 3.1782 | 1 | 0 | 18 | 0 |
CC(N)C(O)C1=NSC=N1 | CC(N)C(O)c1ncsn1 | false | CC(C)C(C)C1CCCC1 | c1ncsn1 | 159.214 | 38.5182 | -0.0813 | 5 | 2 | 19 | 72.03 |
C=CCNN=C1NC=CS1 | C=CCNN=c1[nH]ccs1 | false | CCCCCC1CCCC1 | N=c1[nH]ccs1 | 155.226 | 42.4324 | 0.6675 | 3 | 2 | 19 | 40.18 |
NC1CC2=C(SC=C12)C#C | C#Cc1scc2c1CC2N | false | CCC1CCC2C(C)CC12 | c1scc2c1CC2 | 149.218 | 42.8864 | 1.2853 | 2 | 1 | 17 | 26.02 |
NC1=CC(O)=C(N)C(Cl)=C1 | Nc1cc(O)c(N)c(Cl)c1 | false | CC1CC(C)C(C)C(C)C1 | c1ccccc1 | 158.588 | 41.9416 | 1.21 | 3 | 3 | 17 | 72.27 |
CC1=CC=CC2=C1SN=N2 | Cc1cccc2nnsc12 | false | CC1CCCC2CCCC12 | c1ccc2snnc2c1 | 150.206 | 42.152 | 1.99972 | 3 | 0 | 16 | 25.78 |
CC1=C(Cl)C=C(C#C)N1N | C#Cc1cc(Cl)c(C)n1N | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 154.6 | 42.2644 | 1.14502 | 2 | 1 | 17 | 30.95 |
ON1CC2=C(SN=C2)C1=N | N=C1c2sncc2CN1O | false | CC1CC2CCCC2C1C | N=C1NCc2cnsc21 | 155.182 | 36.2722 | 0.67327 | 4 | 2 | 15 | 60.21 |
CNC1=CC(NC=O)=CS1 | CNc1cc(NC=O)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 156.21 | 43.5524 | 1.3581 | 3 | 2 | 18 | 41.13 |
CS(=O)(=O)C1=NN2CC2C1 | CS(=O)(=O)C1=NN2CC2C1 | true | CC(C)(C)C1CC2CC2C1 | C1=NN2CC2C1 | 160.198 | 37.3898 | -0.5676 | 4 | 0 | 18 | 49.51 |
CC(=C)S(=O)(=O)C1CNC1 | C=C(C)S(=O)(=O)C1CNC1 | false | CC(C)C(C)(C)C1CCC1 | C1CNC1 | 161.226 | 40.3915 | -0.0934 | 3 | 1 | 21 | 46.17 |
CC(O)C1=C(Cl)C=CN1C | CC(O)c1c(Cl)ccn1C | false | CC(C)C1C(C)CCC1C | c1cc[nH]c1 | 159.616 | 41.0568 | 1.7318 | 2 | 1 | 20 | 25.16 |
CC1=C2OC=C(O)C2=CS1 | Cc1scc2c(O)coc12 | false | CC1CCC2C(C)CCC12 | c1cc2cscc2o1 | 154.19 | 40.4928 | 2.50832 | 3 | 1 | 16 | 33.37 |
OCC1=CC=CC(O)=C1Cl | OCc1cccc(O)c1Cl | false | CCC1CCCC(C)C1C | c1ccccc1 | 158.584 | 39.0396 | 1.5379 | 2 | 2 | 17 | 40.46 |
NC(=S)NCC1=CCCO1 | NC(=S)NCC1=CCCO1 | true | CC(C)CCC1CCCC1 | C1=COCC1 | 158.226 | 43.4401 | 0.1238 | 2 | 2 | 20 | 47.28 |
CC(O)CS(=O)(=O)C(C)=C | C=C(C)S(=O)(=O)CC(C)O | false | CC(C)CC(C)(C)C(C)C | 164.226 | 40.2816 | 0.3156 | 3 | 1 | 22 | 54.37 |
|
CCC#CS(=O)(=O)N(C)N | CCC#CS(=O)(=O)N(C)N | true | CCCCC(C)(C)C(C)C | 162.214 | 38.9372 | -0.5074 | 3 | 1 | 20 | 63.4 |
|
CC=CCOCS(O)(=O)=O | CC=CCOCS(=O)(=O)O | false | CCCCCCC(C)(C)C | 166.198 | 37.1816 | 0.4244 | 3 | 1 | 20 | 63.6 |
|
OCC(=O)CC1=CSC=C1 | O=C(CO)Cc1ccsc1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 156.206 | 40.1158 | 0.852 | 3 | 1 | 18 | 37.3 |
OS(=O)(=O)CC1CCCO1 | O=S(=O)(O)CC1CCCO1 | false | CC(C)(C)CC1CCCC1 | C1CCOC1 | 166.198 | 35.3896 | 0.0532 | 3 | 1 | 20 | 63.6 |
C(CC1=CN=CS1)C1CN1 | c1ncc(CCC2CN2)s1 | false | C1CCC(CCC2CC2)C1 | c1ncc(CCC2CN2)s1 | 154.238 | 42.2257 | 1.0475 | 3 | 1 | 20 | 34.83 |
CC(=C)S(=O)(=O)CC(N)=O | C=C(C)S(=O)(=O)CC(N)=O | false | CC(C)CC(C)(C)C(C)C | 163.198 | 37.7952 | -0.5799 | 3 | 1 | 19 | 77.23 |
|
C=C(CC1=NSN=C1)C=O | C=C(C=O)Cc1cnsn1 | false | CCC(C)CC1CCCC1 | c1cnsn1 | 154.194 | 38.817 | 0.8357 | 4 | 0 | 16 | 42.85 |
NS(=O)(=O)NCC#CC=O | NS(=O)(=O)NCC#CC=O | true | CCCCCCC(C)(C)C | 162.17 | 34.9499 | -2.0182 | 3 | 2 | 16 | 89.26 |
|
C=CC(=C)N1SC=NC1=O | C=CC(=C)n1scnc1=O | false | CCC(C)C1CCCC1C | O=c1ncs[nH]1 | 154.194 | 41.901 | 0.9615 | 4 | 0 | 16 | 34.89 |
ON1C=C(Cl)C=C1CC#C | C#CCc1cc(Cl)cn1O | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 155.584 | 39.1635 | 1.5545 | 2 | 1 | 16 | 25.16 |
CC1CCS(=O)(=O)CC=C1 | CC1C=CCS(=O)(=O)CC1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)CC=CCCC1 | 160.238 | 41.5748 | 0.9972 | 2 | 0 | 22 | 34.14 |
CCN(C)C(=S)N(N)CC | CCN(C)C(=S)N(N)CC | true | CCC(C)C(C)C(C)CC | 161.274 | 47.4694 | 0.4186 | 2 | 1 | 25 | 32.5 |
|
ClC1=CC=CC=C1C1CC1 | Clc1ccccc1C1CC1 | false | CC1CCCCC1C1CC1 | c1ccc(C2CC2)cc1 | 152.624 | 43.427 | 3.2174 | 0 | 0 | 19 | 0 |
O=C1SN2C3CC(C3)C2=N1 | O=c1nc2n(s1)C1CC2C1 | false | CC1CC2C3CC(C3)C2C1 | O=c1nc2n(s1)C1CC2C1 | 154.194 | 37.386 | 0.7369 | 4 | 0 | 16 | 34.89 |
CNN1C=CSC1=NOC | CNn1ccsc1=NOC | false | CCCC1CCCC1CC | N=c1[nH]ccs1 | 159.214 | 40.1657 | 0.185 | 5 | 1 | 19 | 38.55 |
CC(N)CC1=NSC=C1C | Cc1csnc1CC(C)N | false | CC(C)CC1CCCC1C | c1cnsc1 | 156.254 | 44.2044 | 1.34122 | 3 | 1 | 22 | 38.91 |
NC(=N)CC1=NSC(O)=C1 | N=C(N)Cc1cc(O)sn1 | false | CC(C)CC1CCC(C)C1 | c1cnsc1 | 157.198 | 39.3969 | 0.32717 | 4 | 3 | 17 | 82.99 |
OC1C=CCNNS1(=O)=O | O=S1(=O)NNCC=CC1O | false | CC1CCCCCC1(C)C | O=S1(=O)CC=CCNN1 | 164.186 | 35.205 | -1.7014 | 4 | 3 | 18 | 78.43 |
CC1C2N1NC(=S)NC2=C | C=C1NC(=S)NN2C(C)C12 | false | CC1CC(C)C2C(C)C2C1 | C=C1NC(=S)NN2CC12 | 155.226 | 43.0984 | -0.0345 | 2 | 2 | 19 | 27.07 |
NC(=S)NCCC#CC=O | NC(=S)NCCC#CC=O | true | CCCCCCCC(C)C | 156.21 | 43.2451 | -0.588 | 2 | 2 | 18 | 55.12 |
|
CC1=C(C)N(N=C)C(=N)S1 | C=Nn1c(C)c(C)sc1=N | false | CCC1C(C)CC(C)C1C | N=c1[nH]ccs1 | 155.226 | 42.5847 | 1.10961 | 4 | 1 | 19 | 41.14 |
CCC(=O)C1=CSC=C1C | CCC(=O)c1cscc1C | false | CCC(C)C1CCCC1C | c1ccsc1 | 154.234 | 43.6775 | 2.64922 | 2 | 0 | 20 | 17.07 |
CC(=O)OC1=C(C)SC=C1 | CC(=O)Oc1ccsc1C | false | CC(C)CC1CCCC1C | c1ccsc1 | 156.206 | 40.365 | 1.98182 | 3 | 0 | 18 | 26.3 |
CCCCNC(=S)NNC | CCCCNC(=S)NNC | true | CCCCCC(C)CCC | 161.274 | 47.7041 | 0.385 | 2 | 3 | 25 | 36.09 |
|
CN1CCNC2=C1SC=N2 | CN1CCNc2ncsc21 | false | CC1CCCC2CCCC12 | c1nc2c(s1)NCCN2 | 155.226 | 43.8737 | 1.0048 | 4 | 1 | 19 | 28.16 |
C=CC=CC1=NC(=N)SN1 | C=CC=Cc1nc(=N)s[nH]1 | false | CCCCC1CCC(C)C1 | N=c1nc[nH]s1 | 153.21 | 41.5504 | 1.14987 | 3 | 2 | 17 | 52.53 |
O=C1SN=C(CC2CC2)S1 | O=c1snc(CC2CC2)s1 | false | CC1CCC(CC2CC2)C1 | O=c1snc(CC2CC2)s1 | 173.262 | 42.689 | 1.5173 | 4 | 0 | 17 | 29.96 |
CC1C(C)N1C(=S)N(C)C | CC1C(C)N1C(=S)N(C)C | true | CC(C)C(C)C1C(C)C1C | C1CN1 | 158.27 | 47.048 | 0.9255 | 1 | 0 | 24 | 6.25 |
CC(C)NS(=O)(=O)CC=C | C=CCS(=O)(=O)NC(C)C | false | CCCC(C)(C)CC(C)C | 163.242 | 42.2555 | 0.5002 | 2 | 1 | 23 | 46.17 |
|
ONS(=O)(=O)CCN1CC1 | O=S(=O)(CCN1CC1)NO | false | CCC(C)(C)CCC1CC1 | C1CN1 | 166.202 | 35.149 | -1.3894 | 4 | 2 | 20 | 69.41 |
CN(NCCC=O)C(N)=S | CN(NCCC=O)C(N)=S | true | CCCCCC(C)C(C)C | 161.23 | 43.2321 | -0.7446 | 3 | 2 | 21 | 58.36 |
|
ClC1=C2CCCCN2N=C1 | Clc1cnn2c1CCCC2 | false | CC1CCC2CCCCC12 | c1cc2n(n1)CCCC2 | 156.616 | 40.175 | 1.8728 | 2 | 0 | 19 | 17.82 |
CC1=CSC2=C1NN=C2N | Cc1csc2c(N)n[nH]c12 | false | CC1CCC2C(C)CCC12 | c1cc2[nH]ncc2s1 | 153.21 | 43.1201 | 1.51502 | 3 | 2 | 17 | 54.7 |
NCC1=C(Cl)C=CC=C1Cl | NCc1c(Cl)cccc1Cl | false | CCC1C(C)CCCC1C | c1ccccc1 | 176.046 | 44.3534 | 2.4521 | 1 | 1 | 17 | 26.02 |
OC1=C(C=NS1)C#CC#N | N#CC#Cc1cnsc1O | false | CCCCC1CCCC1C | c1cnsc1 | 150.162 | 36.2698 | 0.72378 | 4 | 1 | 12 | 56.91 |
CC(=C)C1=CC(NN)=NS1 | C=C(C)c1cc(NN)ns1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 155.226 | 44.6321 | 1.4618 | 4 | 2 | 19 | 50.94 |
CCC1=C(O)C(C=O)=NS1 | CCc1snc(C=O)c1O | false | CCC1CCC(CC)C1C | c1cnsc1 | 157.194 | 38.5443 | 1.2236 | 4 | 1 | 17 | 50.19 |
CC1OCS(=O)(=O)C1=CN | CC1OCS(=O)(=O)C1=CN | true | CCC1C(C)CCC1(C)C | C=C1COCS1(=O)=O | 163.198 | 36.6042 | -0.4225 | 4 | 1 | 19 | 69.39 |
CC(=NN=C)C1=CSC=C1 | C=NN=C(C)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 152.222 | 46.079 | 2.1727 | 3 | 0 | 18 | 24.72 |
O=CC12NC(C=C1)S2(=O)=O | O=CC12C=CC(N1)S2(=O)=O | false | CCC12CCC(C1)C2(C)C | O=S1(=O)C2C=CC1N2 | 159.166 | 33.7785 | -1.2045 | 4 | 1 | 15 | 63.24 |
CC1=NC2=C(O1)C=C(N)S2 | Cc1nc2sc(N)cc2o1 | false | CC1CC2CC(C)CC2C1 | c1nc2sccc2o1 | 154.194 | 41.0354 | 1.77992 | 4 | 1 | 16 | 52.05 |
CN1C(=O)SC=C1C(C)=O | CC(=O)c1csc(=O)n1C | false | CC(C)C1CCC(C)C1C | O=c1[nH]ccs1 | 157.194 | 39.5645 | 0.6494 | 4 | 0 | 17 | 39.07 |
C=C(C#N)N1N=CSC1=N | C=C(C#N)n1ncsc1=N | false | CCC(C)C1CCCC1C | N=c1[nH]ncs1 | 152.182 | 36.9017 | 0.41835 | 5 | 1 | 14 | 65.46 |
COS(=O)(=O)C(C)(C)CN | COS(=O)(=O)C(C)(C)CN | true | CCC(C)(C)C(C)(C)CC | 167.23 | 39.0622 | -0.3001 | 4 | 1 | 23 | 69.39 |
|
COC1CC(C1)S(C)(=O)=O | COC1CC(S(C)(=O)=O)C1 | false | CCC1CC(C(C)(C)C)C1 | C1CCC1 | 164.226 | 38.6628 | 0.2084 | 3 | 0 | 22 | 43.37 |
CC1=C(C)S(=O)(=O)C(=O)C1 | CC1=C(C)S(=O)(=O)C(=O)C1 | true | CC1CC(C)C(C)(C)C1C | O=C1CC=CS1(=O)=O | 160.194 | 36.9178 | 0.6254 | 3 | 0 | 18 | 51.21 |
CC1(OC2=CSC=C12)C#C | C#CC1(C)Oc2cscc21 | false | CCC1(C)CC2CCCC21 | c1scc2c1CO2 | 150.202 | 41.132 | 1.9889 | 2 | 0 | 16 | 9.23 |
NC12CC(C1)C1=C2SN=N1 | NC12CC(C1)c1nnsc12 | false | CC12CC(C1)C1CCCC12 | C1C2CC1c1snnc12 | 153.21 | 37.7494 | 0.5831 | 4 | 1 | 17 | 51.8 |
C=CC12CC(C1)NC(=S)N2 | C=CC12CC(C1)NC(=S)N2 | true | CCC12CC(C)CC(C1)C2 | S=C1NC2CC(C2)N1 | 154.238 | 44.8194 | 0.5513 | 1 | 2 | 20 | 24.06 |
CCN1CS(=O)(=O)OC=N1 | CCN1CS(=O)(=O)OC=N1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CNN=CO1 | 164.186 | 35.7438 | -0.4309 | 5 | 0 | 18 | 58.97 |
CCC(O)C1=C(O)SC=C1 | CCC(O)c1ccsc1O | false | CCC(C)C1CCCC1C | c1ccsc1 | 158.222 | 41.2346 | 1.8971 | 3 | 2 | 20 | 40.46 |
N=C1C=CSN1CCC=O | N=c1ccsn1CCC=O | false | CCCCC1CCCC1C | N=c1ccs[nH]1 | 156.21 | 38.8447 | 0.61807 | 4 | 1 | 18 | 45.85 |
CC1=C2SC(=O)NN2N=C1 | Cc1cnn2[nH]c(=O)sc12 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]n2nccc2s1 | 155.182 | 38.4267 | 0.39252 | 4 | 1 | 15 | 50.16 |
S=C1N2CC2C2=NCCN12 | S=C1N2CCN=C2C2CN12 | false | CC1C2CCCC2C2CC12 | S=C1N2CCN=C2C2CN12 | 153.21 | 42.1 | -0.3168 | 2 | 0 | 17 | 18.61 |
CCC(=C)C1=CSC(=O)N1 | C=C(CC)c1csc(=O)[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 155.222 | 44.2647 | 1.8596 | 2 | 1 | 19 | 32.86 |
CNC(=O)C1=CNC(=N)S1 | CNC(=O)c1c[nH]c(=N)s1 | false | CCC(C)C1CCC(C)C1 | N=c1[nH]ccs1 | 157.198 | 37.9146 | -0.08473 | 3 | 3 | 17 | 68.74 |
NC1=NN=C(COC=C)S1 | C=COCc1nnc(N)s1 | false | CCCCC1CCC(C)C1 | c1nncs1 | 157.198 | 39.3074 | 0.7804 | 5 | 1 | 17 | 61.03 |
ClC1=CN(CC#C)NC1=O | C#CCn1cc(Cl)c(=O)[nH]1 | false | CCCC1CC(C)C(C)C1 | O=c1cc[nH][nH]1 | 156.572 | 38.8957 | 0.463 | 2 | 1 | 15 | 37.79 |
OCCCCC1=CC=NS1 | OCCCCc1ccns1 | false | CCCCCC1CCCC1 | c1cnsc1 | 157.238 | 42.1378 | 1.4581 | 3 | 1 | 21 | 33.12 |
CC1OC2=C(O1)C(Cl)=CN2 | CC1Oc2[nH]cc(Cl)c2O1 | false | CC1CC2CCC(C)C2C1 | c1cc2c([nH]1)OCO2 | 159.572 | 36.5207 | 1.7853 | 2 | 1 | 16 | 34.25 |
NC(=S)N1OCCC1C#C | C#CC1CCON1C(N)=S | false | CCC1CCCC1C(C)C | C1CNOC1 | 156.21 | 41.8144 | -0.1309 | 2 | 1 | 18 | 38.49 |
OC1C2NC1C1=C2SC=C1 | OC1C2NC1c1sccc12 | false | CC1C2CC1C1CCCC21 | c1cc2c(s1)C1CC2N1 | 153.206 | 38.9435 | 0.808 | 3 | 2 | 17 | 32.26 |
CC=C1CNC(=S)N1C=O | CC=C1CNC(=S)N1C=O | true | CCC1CCC(C)C1CC | C=C1CNC(=S)N1 | 156.21 | 42.2607 | 0.2367 | 2 | 1 | 18 | 32.34 |
CC1CC=CN1S(N)(=O)=O | CC1CC=CN1S(N)(=O)=O | true | CC1CCCC1C(C)(C)C | C1=CNCC1 | 162.214 | 38.1652 | -0.2022 | 2 | 1 | 20 | 63.4 |
Subsets and Splits