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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
C=C1NC(=N)S(=O)(=O)C=C1 | C=C1C=CS(=O)(=O)C(=N)N1 | false | CC1CCC(C)(C)C(C)C1 | C=C1C=CS(=O)(=O)C(=N)N1 | 158.182 | 38.0622 | -0.03343 | 3 | 2 | 16 | 70.02 |
O=S1(=O)CC2(CC1O2)C#C | C#CC12CC(O1)S(=O)(=O)C2 | false | CCC12CC(C1)C(C)(C)C2 | O=S1(=O)CC2CC1O2 | 158.178 | 34.8408 | -0.4668 | 3 | 0 | 16 | 43.37 |
NC1=CC=C2C=C(O)SN12 | Nc1ccc2cc(O)sn12 | false | CC1CC2CCC(C)C2C1 | c1cc2ccsn2c1 | 154.194 | 41.3512 | 1.2886 | 4 | 2 | 16 | 50.66 |
CC(=O)CC1=C(N)SC=C1 | CC(=O)Cc1ccsc1N | false | CC(C)CC1CCCC1C | c1ccsc1 | 155.222 | 43.1164 | 1.4618 | 3 | 1 | 19 | 43.09 |
CCC1=CC(O)=C(CC)S1 | CCc1cc(O)c(CC)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 156.25 | 44.7398 | 2.5785 | 2 | 1 | 22 | 20.23 |
NC(=S)N(C=N)C=CC=C | C=CC=CN(C=N)C(N)=S | false | CCCCC(CC)C(C)C | 155.226 | 46.7451 | 0.83877 | 2 | 2 | 19 | 53.11 | |
CNN1SC(C=C)=CC1=O | C=Cc1cc(=O)n(NC)s1 | false | CCC1CC(C)C(CC)C1 | O=c1ccs[nH]1 | 156.21 | 43.9547 | 0.7261 | 4 | 1 | 18 | 34.03 |
CCNC1=CC(NC)=NS1 | CCNc1cc(NC)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 157.242 | 45.8244 | 1.6166 | 4 | 2 | 21 | 36.95 |
CCC(=O)C1=COC=C1Cl | CCC(=O)c1cocc1Cl | false | CCC(C)C1CCCC1C | c1ccoc1 | 158.584 | 38.3395 | 2.5257 | 2 | 0 | 17 | 30.21 |
CC1(C)CNC(=S)NC1=O | CC1(C)CNC(=S)NC1=O | true | CC1CCC(C)(C)C(C)C1 | O=C1CCNC(=S)N1 | 158.226 | 42.5244 | 0.0169 | 2 | 2 | 20 | 41.13 |
CCC(N)C1=CNC=C1Cl | CCC(N)c1c[nH]cc1Cl | false | CCC(C)C1CCCC1C | c1cc[nH]c1 | 158.632 | 43.0221 | 2.0779 | 1 | 2 | 21 | 41.81 |
CNC(C)C1=NSNC1=O | CNC(C)c1ns[nH]c1=O | false | CCC(C)C1CCCC1C | O=c1cns[nH]1 | 159.214 | 40.2094 | 0.1118 | 4 | 2 | 19 | 57.78 |
COC1=C(Cl)C=NN1C=N | COc1c(Cl)cnn1C=N | false | CCC1CCC(C)C1CC | c1cn[nH]c1 | 159.576 | 37.9707 | 1.00027 | 4 | 1 | 16 | 50.9 |
CN(C)C1CC(O)S1(=O)=O | CN(C)C1CC(O)S1(=O)=O | true | CC(C)C1CC(C)C1(C)C | O=S1(=O)CCC1 | 165.214 | 37.0186 | -0.989 | 4 | 1 | 21 | 57.61 |
C=CN1SC(=O)C=C1C=O | C=Cn1sc(=O)cc1C=O | false | CCC1CC(C)CC1CC | O=c1cc[nH]s1 | 155.178 | 40.3535 | 0.8228 | 4 | 0 | 15 | 39.07 |
CC1=C(N)C(C=C)=C(O)S1 | C=Cc1c(O)sc(C)c1N | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 155.222 | 45.2242 | 1.98732 | 3 | 2 | 19 | 46.25 |
CC(=O)CCC1=NSC=N1 | CC(=O)CCc1ncsn1 | false | CC(C)CCC1CCCC1 | c1ncsn1 | 156.21 | 38.911 | 1.0597 | 4 | 0 | 18 | 42.85 |
CC(C)OC1=NC(N)=NS1 | CC(C)Oc1nc(N)ns1 | false | CC(C)CC1CCC(C)C1 | c1ncsn1 | 159.214 | 40.0854 | 0.9075 | 5 | 1 | 19 | 61.03 |
CC1=C(OC2CC2)SN=C1 | Cc1cnsc1OC1CC1 | false | CC1CCCC1CC1CC1 | c1cc(OC2CC2)sn1 | 155.222 | 40.501 | 1.99272 | 3 | 0 | 19 | 22.12 |
CC(=O)NCC1=NN=CS1 | CC(=O)NCc1nncs1 | false | CC(C)CCC1CCCC1 | c1nncs1 | 157.198 | 37.4297 | 0.1742 | 4 | 1 | 17 | 54.88 |
CC1C(CS1(=O)=O)OC=O | CC1C(OC=O)CS1(=O)=O | false | CCCC1CC(C)(C)C1C | O=S1(=O)CCC1 | 164.182 | 34.1858 | -0.6551 | 4 | 0 | 18 | 60.44 |
CS(=O)(=O)NNC1CNC1 | CS(=O)(=O)NNC1CNC1 | true | CC(C)(C)CCC1CCC1 | C1CNC1 | 165.218 | 37.7729 | -1.988 | 4 | 3 | 21 | 70.23 |
CC1=C(SC=N1)N1CCC1 | Cc1ncsc1N1CCC1 | false | CC1CCCC1C1CCC1 | c1ncc(N2CCC2)s1 | 154.238 | 43.681 | 1.66162 | 3 | 0 | 20 | 16.13 |
CC(=O)NC(=S)NCC=C | C=CCNC(=S)NC(C)=O | false | CCCCC(C)CC(C)C | 158.226 | 44.6144 | 0.183 | 2 | 2 | 20 | 41.13 | |
CC1=NOC(CCN)=C1Cl | Cc1noc(CCN)c1Cl | false | CCCC1CCC(C)C1C | c1cnoc1 | 160.604 | 39.0084 | 1.13762 | 3 | 1 | 19 | 52.05 |
C=CC1=CSC2=C1C=NO2 | C=Cc1csc2oncc12 | false | CCC1CCC2CCCC12 | c1cc2cnoc2s1 | 151.19 | 41.977 | 2.5323 | 3 | 0 | 15 | 26.03 |
C1CC2=C3C=CSN3N=C12 | c1cc2c3c(nn2s1)CC3 | false | C1CC2CC3CCC3C2C1 | c1cc2c3c(nn2s1)CC3 | 150.206 | 40.477 | 1.4944 | 3 | 0 | 16 | 17.3 |
CC1=CC=C(CN)C=C1Cl | Cc1ccc(CN)cc1Cl | false | CCC1CCC(C)C(C)C1 | c1ccccc1 | 155.628 | 44.0804 | 2.10712 | 1 | 1 | 20 | 26.02 |
C=COC1=CC=C(S1)C=O | C=COc1ccc(C=O)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 154.19 | 40.5315 | 2.0829 | 3 | 0 | 16 | 26.3 |
CN=C1C=CSN1C(C)=N | CN=c1ccsn1C(C)=N | false | CCC1CCCC1C(C)C | N=c1ccs[nH]1 | 155.226 | 42.5947 | 0.92537 | 4 | 1 | 19 | 41.14 |
C1CC(CN1)C1=NSC=C1 | c1cc(C2CCNC2)ns1 | false | C1CCC(C2CCCC2)C1 | c1cc(C2CCNC2)ns1 | 154.238 | 42.3417 | 1.22 | 3 | 1 | 20 | 24.92 |
CC(C)C1CCS(=O)(=O)C1 | CC(C)C1CCS(=O)(=O)C1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)CCCC1 | 162.254 | 41.5988 | 1.0771 | 2 | 0 | 24 | 34.14 |
CC1CS(=O)(=O)C1C(N)=N | CC1CS(=O)(=O)C1C(=N)N | false | CC(C)C1C(C)CC1(C)C | O=S1(=O)CCC1 | 162.214 | 38.6529 | -0.64453 | 3 | 2 | 20 | 84.01 |
CC(=C)C(=NO)S(C)(=O)=O | C=C(C)C(=NO)S(C)(=O)=O | false | CCC(C(C)C)C(C)(C)C | 163.198 | 38.8793 | 0.3948 | 4 | 1 | 19 | 66.73 | |
CCC1=NC2=C(S1)C=NS2 | CCc1nc2sncc2s1 | false | CCC1CC2CCCC2C1 | c1nc2sncc2s1 | 170.262 | 44.67 | 2.3152 | 4 | 0 | 16 | 25.78 |
O=S1(=O)CC2C3NC3CN12 | O=S1(=O)CC2C3NC3CN21 | false | CC1(C)CC2C3CC3CC21 | O=S1(=O)CC2C3NC3CN21 | 160.198 | 34.9925 | -1.6456 | 3 | 1 | 18 | 59.32 |
CCOC1CNS(=O)(=O)C1 | CCOC1CNS(=O)(=O)C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CCCN1 | 165.214 | 37.2035 | -0.6755 | 3 | 1 | 21 | 55.4 |
CC1NCCN(O)S1(=O)=O | CC1NCCN(O)S1(=O)=O | true | CC1CCCC(C)C1(C)C | O=S1(=O)CNCCN1 | 166.202 | 34.877 | -1.0434 | 4 | 2 | 20 | 69.64 |
CCC1=C(C)S(=O)(=O)C=C1 | CCC1=C(C)S(=O)(=O)C=C1 | true | CCC1CCC(C)(C)C1C | O=S1(=O)C=CC=C1 | 158.222 | 41.0508 | 1.6125 | 2 | 0 | 20 | 34.14 |
CCS(=O)(=O)C(O)C1CC1 | CCS(=O)(=O)C(O)C1CC1 | true | CCC(C)(C)C(C)C1CC1 | C1CC1 | 164.226 | 38.1916 | 0.1495 | 3 | 1 | 22 | 54.37 |
CNC1=CC(Cl)=CNC1=O | CNc1cc(Cl)c[nH]c1=O | false | CCC1CC(C)CCC1C | O=c1cccc[nH]1 | 158.588 | 41.6194 | 1.07 | 2 | 2 | 17 | 44.89 |
CCNC1CCCS1(=O)=O | CCNC1CCCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCCC1 | 163.242 | 40.4855 | 0.1306 | 3 | 1 | 23 | 46.17 |
O=S1(=O)CC=C(CC#N)N1 | N#CCC1=CCS(=O)(=O)N1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)CC=CN1 | 158.182 | 35.2355 | -0.28302 | 3 | 1 | 16 | 69.96 |
CNCC1=C(Cl)C(C)=CO1 | CNCc1occ(C)c1Cl | false | CCCC1CCC(C)C1C | c1ccoc1 | 159.616 | 41.2187 | 1.96082 | 2 | 1 | 20 | 25.17 |
CCC(=C)NC(=S)N(C)N | C=C(CC)NC(=S)N(C)N | false | CCC(C)CC(C)C(C)C | 159.258 | 47.1151 | 0.5901 | 2 | 2 | 23 | 41.29 | |
CCC1=NC2=C(NCC2)S1 | CCc1nc2c(s1)NCC2 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)NCC2 | 154.238 | 43.6857 | 1.6735 | 3 | 1 | 20 | 24.92 |
NN=CC=CC1=CSN=C1 | NN=CC=Cc1cnsc1 | false | CCCCCC1CCCC1 | c1cnsc1 | 153.21 | 43.8274 | 1.1008 | 4 | 1 | 17 | 51.27 |
C=CC1=CSC(CC#N)=N1 | C=Cc1csc(CC#N)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 150.206 | 41.522 | 1.85218 | 3 | 0 | 16 | 36.68 |
CNC1=NN=C(CC=O)S1 | CNc1nnc(CC=O)s1 | false | CCCC1CCC(CC)C1 | c1nncs1 | 157.198 | 39.2237 | 0.3212 | 5 | 1 | 17 | 54.88 |
CC1C2C=NNS(=O)(=O)C12 | CC1C2C=NNS(=O)(=O)C12 | true | CC1C2CCCC(C)(C)C12 | O=S1(=O)NN=CC2CC21 | 160.198 | 36.9895 | -0.4603 | 3 | 1 | 18 | 58.53 |
C=CCC1NC2=CSN=C12 | C=CCC1Nc2csnc21 | false | CCCC1CC2CCCC12 | c1snc2c1NC2 | 152.222 | 43.2917 | 2.1858 | 3 | 1 | 18 | 24.92 |
CC1C(C#C)C1S(C)(=O)=O | C#CC1C(C)C1S(C)(=O)=O | false | CCC1C(C)C1C(C)(C)C | C1CC1 | 158.222 | 40.1188 | 0.2987 | 2 | 0 | 20 | 34.14 |
CCNC1=NSC(CO)=N1 | CCNc1nsc(CO)n1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 159.214 | 39.9955 | 0.4622 | 5 | 2 | 19 | 58.04 |
CC1CN1C1=NC=C(C)S1 | Cc1cnc(N2CC2C)s1 | false | CC1CCC(C2CC2C)C1 | c1csc(N2CC2)n1 | 154.238 | 43.659 | 1.66002 | 3 | 0 | 20 | 15.9 |
OC(C#C)S(=O)(=O)OC=C | C#CC(O)S(=O)(=O)OC=C | false | CCCC(C)(C)C(C)CC | 162.166 | 35.0416 | -0.5721 | 4 | 1 | 16 | 63.6 | |
CC=CC1=CSC(N)=C1C | CC=Cc1csc(N)c1C | false | CCCC1CCC(C)C1C | c1ccsc1 | 153.25 | 48.1764 | 2.67182 | 2 | 1 | 21 | 26.02 |
C1OCC2=C(C=C1)N=NS2 | C1=Cc2nnsc2COC1 | false | C1CCC2CCCC2CC1 | C1=Cc2nnsc2COC1 | 154.194 | 38.599 | 1.0815 | 4 | 0 | 16 | 35.01 |
CC=CC1=CCS(=O)(=O)C1 | CC=CC1=CCS(=O)(=O)C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CC=CC1 | 158.222 | 41.5508 | 0.9173 | 2 | 0 | 20 | 34.14 |
O=C1C=COC2=C1SC=N2 | O=c1ccoc2ncsc12 | false | CC1CCCC2CCCC12 | O=c1ccoc2ncsc12 | 153.162 | 38.156 | 1.2495 | 4 | 0 | 13 | 43.1 |
CC1(CN1)C1=COC(=O)S1 | CC1(c2coc(=O)s2)CN1 | false | CC1CCC(C2(C)CC2)C1 | O=c1occ(C2CN2)s1 | 157.194 | 38.2097 | 0.5197 | 4 | 1 | 17 | 52.15 |
O=C1NCC2C1NS2(=O)=O | O=C1NCC2C1NS2(=O)=O | true | CC1CCC2C1CC2(C)C | O=C1NCC2C1NS2(=O)=O | 162.17 | 32.6412 | -2.2136 | 3 | 2 | 16 | 75.27 |
S=C1NCCC2CC2CN1 | S=C1NCCC2CC2CN1 | true | CC1CCCC2CC2CC1 | S=C1NCCC2CC2CN1 | 156.254 | 44.8174 | 0.4903 | 1 | 2 | 22 | 24.06 |
N=CNC(=O)C1=CC=NS1 | N=CNC(=O)c1ccns1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 155.182 | 38.3639 | 0.47997 | 4 | 2 | 15 | 65.84 |
OC1=CN2N=CCN=C2S1 | OC1=CN2N=CCN=C2S1 | true | CC1CC2CCCCC2C1 | C1=CN2N=CCN=C2S1 | 155.182 | 40.9358 | 0.7475 | 5 | 1 | 15 | 48.19 |
CCC1=C2CC(C)C2=CS1 | CCc1scc2c1CC2C | false | CCC1CCC2C(C)CC12 | c1scc2c1CC2 | 152.262 | 45.816 | 2.9701 | 1 | 0 | 22 | 0 |
CC1=CC=C(N1)S(C)(=O)=O | Cc1ccc(S(C)(=O)=O)[nH]1 | false | CC1CCC(C(C)(C)C)C1 | c1cc[nH]c1 | 159.21 | 38.6395 | 0.72662 | 2 | 1 | 19 | 49.93 |
CCN1N=CC2=C1SC=C2 | CCn1ncc2ccsc21 | false | CCC1CCC2CCCC12 | c1cc2cn[nH]c2s1 | 152.222 | 43.284 | 2.1177 | 3 | 0 | 18 | 17.82 |
CC#CC1CNS(=O)(=O)N1 | CC#CC1CNS(=O)(=O)N1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)NCCN1 | 160.198 | 37.2962 | -1.1841 | 2 | 2 | 18 | 58.2 |
C1C2CC1N1C=CSC1=N2 | C1=CN2C(=NC3CC2C3)S1 | false | C1CC2CC3CC(C3)C2C1 | C1=CN2C(=NC3CC2C3)S1 | 152.222 | 42.815 | 1.407 | 3 | 0 | 18 | 15.6 |
CS(=O)(=O)NCC(O)C#C | C#CC(O)CNS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 163.198 | 37.6863 | -1.4703 | 3 | 2 | 19 | 66.4 | |
CC1CS(=O)(=O)C2CC1N2 | CC1CS(=O)(=O)C2CC1N2 | true | CC1CC(C)(C)C2CC1C2 | O=S1(=O)CCC2CC1N2 | 161.226 | 38.2795 | -0.2611 | 3 | 1 | 21 | 46.17 |
C=CC1CON=CS1(=O)=O | C=CC1CON=CS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)C=NOCC1 | 161.182 | 37.3488 | -0.0707 | 4 | 0 | 17 | 55.73 |
CC1=CSC2=C1C1OC1C2 | Cc1csc2c1C1OC1C2 | false | CC1CCC2CC3CC3C12 | c1cc2c(s1)CC1OC21 | 152.218 | 40.374 | 2.05252 | 2 | 0 | 18 | 12.53 |
C=NN(C=O)C1=CN=CS1 | C=NN(C=O)c1cncs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 155.182 | 40.206 | 0.7215 | 4 | 0 | 15 | 45.56 |
CNC1CS(=O)(=O)OC1C | CNC1CS(=O)(=O)OC1C | true | CCC1CC(C)(C)CC1C | O=S1(=O)CCCO1 | 165.214 | 37.1815 | -0.6771 | 4 | 1 | 21 | 55.4 |
CN1C(=O)SN=C1CCN | Cn1c(CCN)nsc1=O | false | CCCC1CCC(C)C1C | O=c1[nH]cns1 | 159.214 | 40.1134 | -0.657 | 5 | 1 | 19 | 60.91 |
CS(=O)(=O)C(C=CN)=NO | CS(=O)(=O)C(C=CN)=NO | true | CCCC(CC)C(C)(C)C | 164.186 | 37.3927 | -0.7089 | 5 | 2 | 18 | 92.75 | |
N=CNCC1CCS1(=O)=O | N=CNCC1CCS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CCC1 | 162.214 | 38.9782 | -0.62983 | 3 | 2 | 20 | 70.02 |
O=CCC1=NC=CS1(=O)=O | O=CCC1=NC=CS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CN=C1 | 159.166 | 36.1758 | -0.1265 | 4 | 0 | 15 | 63.57 |
CC(=N)N(N=C)S(C)(=O)=O | C=NN(C(C)=N)S(C)(=O)=O | false | CCC(C(C)C)C(C)(C)C | 163.202 | 39.6325 | -0.13923 | 4 | 1 | 19 | 73.59 | |
CCS(=O)(=O)C(O)CCO | CCS(=O)(=O)C(O)CCO | true | CCCC(C)C(C)(C)CC | 168.214 | 37.1704 | -0.8781 | 4 | 2 | 22 | 74.6 | |
CC(C)(O)S(=O)(=O)N1CC1 | CC(C)(O)S(=O)(=O)N1CC1 | true | CC(C)(C)C(C)(C)C1CC1 | C1CN1 | 165.214 | 36.7906 | -0.6398 | 3 | 1 | 21 | 57.38 |
N=C1NN=C(CC2CC2)S1 | N=c1[nH]nc(CC2CC2)s1 | false | CC1CCC(CC2CC2)C1 | N=c1[nH]nc(CC2CC2)s1 | 155.226 | 38.7474 | 0.90317 | 3 | 2 | 19 | 52.53 |
CC1=C(CN)C(N)=C(O)S1 | Cc1sc(O)c(N)c1CN | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 158.226 | 43.0246 | 0.80302 | 4 | 3 | 20 | 72.27 |
CCCCOS(=O)(=O)C#C | C#CS(=O)(=O)OCCCC | false | CCCCCC(C)(C)CC | 162.21 | 38.6128 | 0.7236 | 3 | 0 | 20 | 43.37 | |
N#CC1=NC2=C(CNC2)S1 | N#Cc1nc2c(s1)CNC2 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)CNC2 | 151.194 | 37.3727 | 0.61798 | 4 | 1 | 15 | 48.71 |
OCCC1=CSC(=C1)C#N | N#Cc1cc(CCO)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 153.206 | 39.8238 | 1.15458 | 3 | 1 | 17 | 44.02 |
C#CC1NCC2=C1SC=N2 | C#CC1NCc2ncsc21 | false | CCC1CCC2CCCC12 | c1nc2c(s1)CNC2 | 150.206 | 40.5277 | 0.9206 | 3 | 1 | 16 | 24.92 |
CCN1SC(=CC1=N)C#N | CCn1sc(C#N)cc1=N | false | CCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 153.21 | 38.5527 | 0.92065 | 4 | 1 | 17 | 52.57 |
NCC1C2CS(=O)(=O)NC12 | NCC1C2CS(=O)(=O)NC12 | true | CCC1C2CC(C)(C)CC12 | O=S1(=O)CC2CC2N1 | 162.214 | 36.7449 | -1.5073 | 3 | 2 | 20 | 72.19 |
OCC(=C)S(=O)(=O)C1CN1 | C=C(CO)S(=O)(=O)C1CN1 | false | CCC(C)C(C)(C)C1CC1 | C1CN1 | 163.198 | 36.9363 | -1.1635 | 4 | 2 | 19 | 76.31 |
COC1=C(N)C=C(S1)C=C | C=Cc1cc(N)c(OC)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 155.222 | 45.3744 | 1.9819 | 3 | 1 | 19 | 35.25 |
COCC1=NSC(=N)N1C | COCc1nsc(=N)n1C | false | CCCC1CCC(C)C1C | N=c1[nH]cns1 | 159.214 | 37.6527 | 0.10747 | 5 | 1 | 19 | 50.9 |
NC(=C)C1=C(O)C(Cl)=CO1 | C=C(N)c1occ(Cl)c1O | false | CC(C)C1CCC(C)C1C | c1ccoc1 | 159.572 | 38.6042 | 1.568 | 3 | 2 | 16 | 59.39 |
NC1C(=N)NS(=O)(=O)C1=C | C=C1C(N)C(=N)NS1(=O)=O | false | CC1CC(C)(C)C(C)C1C | C=C1CC(=N)NS1(=O)=O | 161.186 | 36.8976 | -1.26233 | 4 | 3 | 17 | 96.04 |
CC=C(C)C1=NNSC1=O | CC=C(C)c1n[nH]sc1=O | false | CCC(C)C1CCCC1C | O=c1cn[nH]s1 | 156.21 | 42.0597 | 1.2546 | 3 | 1 | 18 | 45.75 |
C=CN1SC=CC1=NN=C | C=Cn1sccc1=NN=C | false | CCCC1CCCC1CC | N=c1ccs[nH]1 | 153.21 | 43.808 | 1.1664 | 4 | 0 | 17 | 29.65 |
CC(C)(C)NS(=O)(=O)CN | CC(C)(C)NS(=O)(=O)CN | true | CCC(C)(C)CC(C)(C)C | 166.246 | 40.8629 | -0.3795 | 3 | 2 | 24 | 72.19 | |
CN(C)C1=C(CO)SC=C1 | CN(C)c1ccsc1CO | false | CCC1CCCC1C(C)C | c1ccsc1 | 157.238 | 44.5688 | 1.3064 | 3 | 1 | 21 | 23.47 |
CCC1CN(C)C(=S)N1C | CCC1CN(C)C(=S)N1C | true | CCC1CC(C)C(C)C1C | S=C1NCCN1 | 158.27 | 47.07 | 0.9271 | 1 | 0 | 24 | 6.48 |
Subsets and Splits
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