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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1(C)ONC(=S)NC1=C | C=C1NC(=S)NOC1(C)C | false | CC1CCC(C)(C)C(C)C1 | C=C1CONC(=S)N1 | 158.226 | 43.1734 | 0.688 | 2 | 2 | 20 | 33.29 |
CC(C)S(=O)(=O)N(C)C=C | C=CN(C)S(=O)(=O)C(C)C | false | CCC(C)C(C)(C)C(C)C | 163.242 | 42.0158 | 0.7999 | 2 | 0 | 23 | 37.38 | |
CNCS(=O)(=O)C1CNC1 | CNCS(=O)(=O)C1CNC1 | true | CCCC(C)(C)C1CCC1 | C1CNC1 | 164.23 | 39.5042 | -1.4501 | 4 | 2 | 22 | 58.2 |
CC1(CO1)S(=O)(=O)NC=N | CC1(S(=O)(=O)NC=N)CO1 | false | CCCC(C)(C)C1(C)CC1 | C1CO1 | 164.186 | 35.1962 | -0.74073 | 4 | 2 | 18 | 82.55 |
CCC(O)S(=O)(=O)C(C)O | CCC(O)S(=O)(=O)C(C)O | true | CCC(C)C(C)(C)C(C)C | 168.214 | 36.8984 | -0.5321 | 4 | 2 | 22 | 74.6 | |
CON1SC(C=C1C)=NN | COn1sc(=NN)cc1C | false | CCC1CC(C)C(CC)C1 | N=c1cc[nH]s1 | 159.214 | 39.3004 | -0.30918 | 5 | 1 | 19 | 52.54 |
CN1C=C(C)S(=O)(=O)C1=N | CC1=CN(C)C(=N)S1(=O)=O | false | CC1CC(C)C(C)(C)C1C | N=C1NC=CS1(=O)=O | 160.198 | 38.1665 | 0.14267 | 3 | 1 | 18 | 61.23 |
NN=C1SC=C2CCON12 | NN=c1scc2n1OCC2 | false | CCC1CCC2CCCC12 | N=c1scc2n1OCC2 | 157.198 | 37.2104 | -0.6913 | 5 | 1 | 17 | 52.54 |
CC1NCC2NC1S2(=O)=O | CC1NCC2NC1S2(=O)=O | true | CC1CCC2CC1C2(C)C | O=S1(=O)C2CNCC1N2 | 162.214 | 37.0962 | -1.3517 | 4 | 2 | 20 | 58.2 |
CN=CN1C=CC(Cl)=C1N | CN=Cn1ccc(Cl)c1N | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 157.604 | 43.6684 | 1.2299 | 3 | 1 | 18 | 43.31 |
CC(OCC=C)S(N)(=O)=O | C=CCOC(C)S(N)(=O)=O | false | CCCCC(C)C(C)(C)C | 165.214 | 38.7182 | -0.1765 | 3 | 1 | 21 | 69.39 | |
COC1=CNC(S1)=NC=N | COc1c[nH]c(=NC=N)s1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 157.198 | 39.5684 | 0.59257 | 3 | 2 | 17 | 61.23 |
CC1CS(=O)(=O)C=C1C#N | CC1CS(=O)(=O)C=C1C#N | true | CCC1CC(C)(C)CC1C | O=S1(=O)C=CCC1 | 157.194 | 36.6468 | 0.45838 | 3 | 0 | 17 | 57.93 |
CC(=CN)C1=NOC=C1Cl | CC(=CN)c1nocc1Cl | false | CCC(C)C1CCCC1C | c1cnoc1 | 158.588 | 39.3514 | 1.6475 | 3 | 1 | 17 | 52.05 |
C=NN1C(CS1(=O)=O)C=O | C=NN1C(C=O)CS1(=O)=O | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCN1 | 162.17 | 35.0268 | -1.1851 | 4 | 0 | 16 | 66.81 |
CC=C1N=C(N)CS1(=O)=O | CC=C1N=C(N)CS1(=O)=O | true | CCC1CC(C)CC1(C)C | C=C1N=CCS1(=O)=O | 160.198 | 39.1662 | -0.3667 | 4 | 1 | 18 | 72.52 |
C=C1NC(=S)NC2CC2O1 | C=C1NC(=S)NC2CC2O1 | true | CC1CC(C)CC2CC2C1 | C=C1NC(=S)NC2CC2O1 | 156.21 | 41.2874 | 0.0928 | 2 | 2 | 18 | 33.29 |
CCCC1C=CCS1(=O)=O | CCCC1C=CCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CC=CC1 | 160.238 | 41.6228 | 1.1397 | 2 | 0 | 22 | 34.14 |
CC=COS(=O)(=O)C1CN1 | CC=COS(=O)(=O)C1CN1 | true | CCCCC(C)(C)C1CC1 | C1CN1 | 163.198 | 36.6095 | -0.2043 | 4 | 1 | 19 | 65.31 |
CC1CNCS(=O)(=O)C1=O | CC1CNCS(=O)(=O)C1=O | true | CC1CCCC(C)(C)C1C | O=C1CCNCS1(=O)=O | 163.198 | 35.9605 | -0.8754 | 4 | 1 | 19 | 63.24 |
ON=CCN=C1SNC=C1 | ON=CCN=c1cc[nH]s1 | false | CCCCCC1CCCC1 | N=c1cc[nH]s1 | 157.198 | 39.3782 | 0.4369 | 4 | 2 | 17 | 60.74 |
CC1=C(C)C(=CS1)[N+]([O-])=O | Cc1scc([N+](=O)[O-])c1C | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 157.194 | 40.4474 | 2.27314 | 3 | 0 | 17 | 43.14 |
NC1=C(CO)C=C(S1)C#N | N#Cc1cc(CO)c(N)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 154.194 | 39.3692 | 0.69428 | 4 | 2 | 16 | 70.04 |
CCN=C1SC=NN1OC | CCN=c1scnn1OC | false | CCCC1CCCC1CC | N=c1[nH]ncs1 | 159.214 | 38.712 | -0.0764 | 5 | 0 | 19 | 39.41 |
CC(C)(CO)C1=NSN=C1 | CC(C)(CO)c1cnsn1 | false | CCC(C)(C)C1CCCC1 | c1cnsn1 | 158.226 | 40.0208 | 0.808 | 4 | 1 | 20 | 46.01 |
CC1=CC(O)=C(S1)C1CN1 | Cc1cc(O)c(C2CN2)s1 | false | CC1CC(C)C(C2CC2)C1 | c1csc(C2CN2)c1 | 155.222 | 41.4645 | 1.40642 | 3 | 2 | 19 | 42.17 |
N=C1NC=C(NCC=O)S1 | N=c1[nH]cc(NCC=O)s1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 157.198 | 39.0781 | 0.16647 | 4 | 3 | 17 | 68.74 |
NN1C(=O)CCCNC1=S | NN1C(=O)CCCNC1=S | true | CC1CCCCC(C)C1C | O=C1CCCNC(=S)N1 | 159.214 | 40.8681 | -0.643 | 3 | 2 | 19 | 58.36 |
C=C1OCC2=NSC(=N)N12 | C=C1OCc2nsc(=N)n21 | false | CC1CCC2CCC(C)C12 | C=C1OCc2nsc(=N)n21 | 155.182 | 36.0777 | 0.38247 | 5 | 1 | 15 | 50.9 |
O=S(=O)(C#N)C1=NNCC1 | N#CS(=O)(=O)C1=NNCC1 | false | CCC(C)(C)C1CCCC1 | C1=NNCC1 | 159.17 | 34.5875 | -0.81092 | 5 | 1 | 15 | 82.32 |
CCN(C=N)C1=CSC=C1 | CCN(C=N)c1ccsc1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 154.238 | 46.1227 | 2.18147 | 2 | 1 | 20 | 27.09 |
CC(C)S(=O)(=O)N(C)N=C | C=NN(C)S(=O)(=O)C(C)C | false | CCC(C)C(C)(C)C(C)C | 164.23 | 41.3678 | 0.272 | 3 | 0 | 22 | 49.74 | |
OC1=CN2CCOC2=C1Cl | Oc1cn2c(c1Cl)OCC2 | false | CC1CC2CCCC2C1C | c1cc2n(c1)CCO2 | 159.572 | 36.6018 | 1.2395 | 3 | 1 | 16 | 34.39 |
CC1=CC(=CN1)S(C)(=O)=O | Cc1cc(S(C)(=O)=O)c[nH]1 | false | CC1CCC(C(C)(C)C)C1 | c1cc[nH]c1 | 159.21 | 38.6395 | 0.72662 | 2 | 1 | 19 | 49.93 |
NN=C1OC=C(Cl)C(N)=C1 | NN=c1cc(N)c(Cl)co1 | false | CCC1CCC(C)C(C)C1 | N=c1cccco1 | 159.576 | 37.8808 | 0.2896 | 4 | 2 | 16 | 77.54 |
CC1NS(=O)(=O)CC1CO | CC1NS(=O)(=O)CC1CO | true | CCC1CC(C)(C)CC1C | O=S1(=O)CCCN1 | 165.214 | 36.9603 | -1.0836 | 3 | 2 | 21 | 66.4 |
NC(=S)N1CCC(=O)C=N1 | NC(=S)N1CCC(=O)C=N1 | true | CC1CCC(C(C)C)CC1 | O=C1C=NNCC1 | 157.198 | 41.6074 | -0.5094 | 3 | 1 | 17 | 58.69 |
ClC1=COC=C1C#CC=C | C=CC#Cc1cocc1Cl | false | CCCCC1CCCC1C | c1ccoc1 | 152.58 | 40.793 | 2.4705 | 1 | 0 | 15 | 13.14 |
CC1=CC(N)=C(S1)C1CO1 | Cc1cc(N)c(C2CO2)s1 | false | CC1CC(C)C(C2CC2)C1 | c1csc(C2CO2)c1 | 155.222 | 42.1614 | 1.71002 | 3 | 1 | 19 | 38.55 |
C1C2CCC3=CSN=C3N12 | c1snc2c1CCC1CN21 | false | C1CC2CCC3CC3C2C1 | c1snc2c1CCC1CN21 | 152.222 | 41.569 | 1.2779 | 3 | 0 | 18 | 15.9 |
NCC=COC1=CC=CS1 | NCC=COc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 155.222 | 43.1414 | 1.5993 | 3 | 1 | 19 | 35.25 |
CN1C=C(Cl)C(Cl)=CC1=O | Cn1cc(Cl)c(Cl)cc1=O | false | CC1CC(C)C(C)CC1C | O=c1cccc[nH]1 | 178.018 | 41.703 | 1.6921 | 2 | 0 | 15 | 22 |
CC1=C2SC=CN2NC1=O | Cc1c(=O)[nH]n2ccsc12 | false | CC1CC2CCCC2C1C | O=c1cc2sccn2[nH]1 | 154.194 | 40.6317 | 0.99752 | 3 | 1 | 16 | 37.27 |
CS(=O)(=O)CC(=C)CC=C | C=CCC(=C)CS(C)(=O)=O | false | CCCC(C)CC(C)(C)C | 160.238 | 43.6648 | 1.1633 | 2 | 0 | 22 | 34.14 | |
CNCC1=CC(C=O)=CS1 | CNCc1cc(C=O)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 155.222 | 42.4702 | 1.28 | 3 | 1 | 19 | 29.1 |
OC1=CC(Cl)=C2CNC2=N1 | Oc1cc(Cl)c2c(n1)NC2 | false | CC1CC(C)C2CCC2C1 | c1cnc2c(c1)CN2 | 156.572 | 38.2385 | 1.3661 | 3 | 2 | 15 | 45.15 |
C=CCC=CC1=CSC=C1 | C=CCC=Cc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 150.246 | 48.167 | 3.3374 | 1 | 0 | 20 | 0 |
CC1=C(N)C(NC=N)=CS1 | Cc1scc(NC=N)c1N | false | CCCC1CCC(C)C1C | c1ccsc1 | 155.226 | 45.8748 | 1.65769 | 3 | 3 | 19 | 61.9 |
CN1N=C(C)C(Cl)=C1CN | Cc1nn(C)c(CN)c1Cl | false | CCC1C(C)CC(C)C1C | c1cn[nH]c1 | 159.62 | 40.8464 | 0.84062 | 3 | 1 | 20 | 43.84 |
NCC(O)CC1=CN=CS1 | NCC(O)Cc1cncs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 158.226 | 40.8792 | 0.0052 | 4 | 2 | 20 | 59.14 |
NN(CCC=C)S(N)(=O)=O | C=CCCN(N)S(N)(=O)=O | false | CCCCC(C)C(C)(C)C | 165.218 | 38.8146 | -1.0583 | 3 | 2 | 21 | 89.42 | |
CN=C1NC(C)=C(S1)C#C | C#Cc1sc(=NC)[nH]c1C | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 152.222 | 42.8287 | 0.89642 | 2 | 1 | 18 | 28.15 |
CCCCNS(=O)(=O)CN | CCCCNS(=O)(=O)CN | true | CCCCCC(C)(C)CC | 166.246 | 40.8849 | -0.3779 | 3 | 2 | 24 | 72.19 | |
CC(=O)C1=CN=C(S1)C=C | C=Cc1ncc(C(C)=O)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 153.206 | 42.2095 | 1.9887 | 3 | 0 | 17 | 29.96 |
CC12CCCS(=O)(=O)C1N2 | CC12CCCS(=O)(=O)C1N2 | true | CC1(C)CCCC2(C)CC12 | O=S1(=O)CCCC2NC21 | 161.226 | 38.3495 | -0.117 | 3 | 1 | 21 | 56.08 |
ClC1=COC2=C1NC(=N)N2 | N=c1[nH]c2occ(Cl)c2[nH]1 | false | CC1CC2CCC(C)C2C1 | N=c1[nH]c2ccoc2[nH]1 | 157.56 | 35.7801 | 1.22187 | 2 | 3 | 14 | 68.57 |
CC=COC1CS(=O)(=O)C1 | CC=COC1CS(=O)(=O)C1 | true | CCCCC1CC(C)(C)C1 | O=S1(=O)CCC1 | 162.21 | 38.3408 | 0.3336 | 3 | 0 | 20 | 43.37 |
COC1=C(C=NS1)C1CN1 | COc1sncc1C1CN1 | false | CCC1CCCC1C1CC1 | c1nscc1C1CN1 | 156.21 | 39.4097 | 0.796 | 4 | 1 | 18 | 44.06 |
NN=C1CCCOS1(=O)=O | NN=C1CCCOS1(=O)=O | true | CCC1CCCCC1(C)C | N=C1CCCOS1(=O)=O | 164.186 | 35.7282 | -0.6012 | 5 | 1 | 18 | 81.75 |
C=COC=C1CNC(=S)N1 | C=COC=C1CNC(=S)N1 | true | CCCCC1CCC(C)C1 | C=C1CNC(=S)N1 | 156.21 | 43.1014 | 0.4656 | 2 | 2 | 18 | 33.29 |
CC1C2OC(=O)C1S2(=O)=O | CC1C2OC(=O)C1S2(=O)=O | true | CC1CC2C(C)C1C2(C)C | O=C1OC2CC1S2(=O)=O | 162.166 | 31.7518 | -0.6976 | 4 | 0 | 16 | 60.44 |
CC(CC1=NSC=N1)C#C | C#CC(C)Cc1ncsn1 | false | CCC(C)CC1CCCC1 | c1ncsn1 | 152.222 | 41.61 | 1.3499 | 3 | 0 | 18 | 25.78 |
NC1=CN(C=C1)S(O)(=O)=O | Nc1ccn(S(=O)(=O)O)c1 | false | CC1CCC(C(C)(C)C)C1 | c1cc[nH]c1 | 162.17 | 35.791 | -0.2788 | 4 | 2 | 16 | 85.32 |
NNC(=S)N1CCC(=C)C1 | C=C1CCN(C(=S)NN)C1 | false | CCC(C)C1CCC(C)C1 | C=C1CCNC1 | 157.242 | 45.2511 | -0.0035 | 2 | 2 | 21 | 41.29 |
CC=CCC1=NC=C(C)S1 | CC=CCc1ncc(C)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 153.25 | 45.369 | 2.57012 | 2 | 0 | 21 | 12.89 |
CCN(C)C(=O)S(N)(=O)=O | CCN(C)C(=O)S(N)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 166.202 | 36.8072 | -0.6534 | 3 | 1 | 20 | 80.47 | |
C=NN=C1CCS(=O)(=O)O1 | C=NN=C1CCS(=O)(=O)O1 | true | CCCC1CCC(C)(C)C1 | N=C1CCS(=O)(=O)O1 | 162.17 | 36.4728 | -0.2494 | 5 | 0 | 16 | 68.09 |
NC1=C(CC2CC2)C=CS1 | Nc1sccc1CC1CC1 | false | CC1CCCC1CC1CC1 | c1cc(CC2CC2)cs1 | 153.25 | 45.1594 | 2.2828 | 2 | 1 | 21 | 26.02 |
OC1C2CC(CO2)S1(=O)=O | O=S1(=O)C2COC(C2)C1O | false | CC1C2CCC(C2)C1(C)C | O=S1(=O)CC2CC1CO2 | 164.182 | 33.0716 | -1.1093 | 4 | 1 | 18 | 63.6 |
CC1=C(N)SC(CC=C)=C1 | C=CCc1cc(C)c(N)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 153.25 | 47.3694 | 2.36722 | 2 | 1 | 21 | 26.02 |
CC1=C2NN=C(C)C2=CS1 | Cc1n[nH]c2c(C)scc12 | false | CC1CCC2C(C)CCC12 | c1n[nH]c2cscc12 | 152.222 | 43.4447 | 2.24124 | 2 | 1 | 18 | 28.68 |
CNC(=C)C1=CC(Cl)=CN1 | C=C(NC)c1cc(Cl)c[nH]1 | false | CCC(C)C1CCC(C)C1 | c1cc[nH]c1 | 156.616 | 43.8964 | 1.8582 | 1 | 2 | 19 | 27.82 |
CC1=NNCC2=CSN=C12 | CC1=NNCc2csnc21 | false | CC1CCCC2CCCC12 | C1=NNCc2csnc21 | 153.21 | 41.1647 | 0.9703 | 4 | 1 | 17 | 37.28 |
ClC1=CN(NCC#C)N=C1 | C#CCNn1cc(Cl)cn1 | false | CCCCC1CCC(C)C1 | c1cn[nH]c1 | 155.588 | 40.2977 | 0.7132 | 3 | 1 | 16 | 29.85 |
NCC1=CC(=N)S(=O)(=O)N1 | N=C1C=C(CN)NS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | N=C1C=CNS1(=O)=O | 161.186 | 36.9196 | -1.26073 | 4 | 3 | 17 | 96.04 |
CC1=C2C=COC2=C(O)S1 | Cc1sc(O)c2occc12 | false | CC1CC(C)C2CCCC12 | c1cc2cscc2o1 | 154.19 | 40.4928 | 2.50832 | 3 | 1 | 16 | 33.37 |
O=CNS(=O)(=O)CC1CC1 | O=CNS(=O)(=O)CC1CC1 | true | CCCC(C)(C)CC1CC1 | C1CC1 | 163.198 | 35.7105 | -0.5278 | 3 | 1 | 19 | 63.24 |
CC(CC#N)C1=NN=NS1 | CC(CC#N)c1nnns1 | false | CCCC(C)C1CCCC1 | c1nnns1 | 154.198 | 36.349 | 0.95028 | 5 | 0 | 16 | 62.46 |
CCNC1=CC(=CS1)C#C | C#Cc1csc(NCC)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 151.234 | 46.4177 | 2.1612 | 2 | 1 | 19 | 12.03 |
CNC1=NSC(C)=C1CN | CNc1nsc(C)c1CN | false | CCC1CCC(C)C1CC | c1cnsc1 | 157.242 | 44.2891 | 0.95192 | 4 | 2 | 21 | 50.94 |
CC(=C)S(=O)(=O)N(N)C=C | C=CN(N)S(=O)(=O)C(=C)C | false | CCC(C)C(C)(C)C(C)C | 162.214 | 39.9572 | 0.169 | 3 | 1 | 20 | 63.4 | |
CNC(C#C)C1=CC=NS1 | C#CC(NC)c1ccns1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 152.222 | 42.7477 | 1.0368 | 3 | 1 | 18 | 24.92 |
CC1C2CN2S(=O)(=O)N1O | CC1C2CN2S(=O)(=O)N1O | true | CC1C2CC2C(C)(C)C1C | O=S1(=O)NCC2CN21 | 164.186 | 32.5013 | -0.9913 | 3 | 1 | 18 | 60.62 |
COC1=NNC2=NSC=C12 | COc1n[nH]c2nscc12 | false | CCC1CCC2CCCC12 | c1n[nH]c2nscc12 | 155.182 | 38.3177 | 1.028 | 4 | 1 | 15 | 50.8 |
CC(N)(CS(N)(=O)=O)C#C | C#CC(C)(N)CS(N)(=O)=O | false | CCC(C)(C)CC(C)(C)C | 162.214 | 39.3996 | -1.3745 | 3 | 2 | 20 | 86.18 | |
OC(=CC1=CC=CS1)C#C | C#CC(O)=Cc1cccs1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 150.202 | 43.7578 | 2.2802 | 2 | 1 | 16 | 20.23 |
CN1C(CO)C2=NSC=C12 | CN1c2csnc2C1CO | false | CCC1C(C)C2CCCC12 | c1snc2c1NC2 | 156.21 | 40.3438 | 0.6263 | 4 | 1 | 18 | 36.36 |
CN1CCCC(=C)NC1=S | C=C1CCCN(C)C(=S)N1 | false | CC1CCCC(C)C(C)C1 | C=C1CCCNC(=S)N1 | 156.254 | 46.7377 | 1.1002 | 1 | 1 | 22 | 15.27 |
CC1(CC1O)NS(C)(=O)=O | CC1(NS(C)(=O)=O)CC1O | false | CC1CC1(C)CC(C)(C)C | C1CC1 | 165.214 | 37.0083 | -0.9411 | 3 | 2 | 21 | 66.4 |
CC(N)=C1C=CCS1(=O)=O | CC(N)=C1C=CCS1(=O)=O | true | CC(C)C1CCCC1(C)C | C=C1C=CCS1(=O)=O | 159.21 | 39.8142 | 0.1612 | 3 | 1 | 19 | 60.16 |
CC=C(C)C1=CC=C(O)S1 | CC=C(C)c1ccc(O)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 154.234 | 45.3088 | 2.8769 | 2 | 1 | 20 | 20.23 |
ClC1=CN=CC=C1NC=O | O=CNc1ccncc1Cl | false | CCCC1CCCCC1C | c1ccncc1 | 156.572 | 38.9337 | 1.3033 | 2 | 1 | 15 | 41.99 |
O1N=NC=C1C1=CSC=C1 | c1cc(-c2cnno2)cs1 | false | C1CCC(C2CCCC2)C1 | c1cc(-c2cnno2)cs1 | 152.178 | 37.611 | 1.7981 | 4 | 0 | 14 | 38.92 |
NC1=NSC2=C1NCC2O | Nc1nsc2c1NCC2O | false | CC1CCC2C(C)CCC12 | c1nsc2c1NCC2 | 157.198 | 39.9759 | 0.1842 | 5 | 3 | 17 | 71.17 |
NC1=CSC2=C1C(O)=CS2 | Nc1csc2scc(O)c12 | false | CC1CCC2CCC(C)C12 | c1cc2ccsc2s1 | 171.246 | 45.7792 | 2.2506 | 4 | 2 | 15 | 46.25 |
CC1(C)N(CC1=O)C(N)=S | CC1(C)C(=O)CN1C(N)=S | false | CC(C)C1CC(C)C1(C)C | O=C1CNC1 | 158.226 | 42.5774 | -0.1067 | 2 | 1 | 20 | 46.33 |
CC1=C(CO)SC(=N1)C#N | Cc1nc(C#N)sc1CO | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 154.194 | 37.4888 | 0.8155 | 4 | 1 | 16 | 56.91 |
CC1=C(O)C2=C(S1)C=CO2 | Cc1sc2ccoc2c1O | false | CC1CC2CCCC2C1C | c1cc2sccc2o1 | 154.19 | 40.4928 | 2.50832 | 3 | 1 | 16 | 33.37 |
CN(NC(=S)NO)C1CC1 | CN(NC(=S)NO)C1CC1 | true | CCC(C)CC(C)C1CC1 | C1CC1 | 161.23 | 41.4409 | -0.1511 | 3 | 3 | 21 | 47.53 |
CC1NC1(C=C)S(O)(=O)=O | C=CC1(S(=O)(=O)O)NC1C | false | CCC1(C(C)(C)C)CC1C | C1CN1 | 163.198 | 37.0743 | -0.2518 | 3 | 2 | 19 | 76.31 |
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