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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CNC(=S)NCC(=C)C#C | C#CC(=C)CNC(=S)NC | false | CCC(C)CCC(C)CC | 154.238 | 47.6334 | 0.2697 | 1 | 2 | 20 | 24.06 | |
OC1=CC2=C(SN=C2)C=N1 | Oc1cc2cnsc2cn1 | false | CC1CCC2CCCC2C1 | c1cc2cnsc2cn1 | 152.178 | 39.0798 | 1.3969 | 4 | 1 | 14 | 46.01 |
NN1SC(=CC1=O)C1CN1 | Nn1sc(C2CN2)cc1=O | false | CC1CC(C2CC2)CC1C | O=c1cc(C2CN2)s[nH]1 | 157.198 | 39.4731 | -0.7321 | 5 | 2 | 17 | 69.96 |
OCC1CCOS(=O)(=O)C1 | O=S1(=O)CC(CO)CCO1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CCCCO1 | 166.198 | 34.9316 | -0.655 | 4 | 1 | 20 | 63.6 |
S=C1NC2COCC(C2)N1 | S=C1NC2COCC(C2)N1 | true | CC1CC2CCCC(C1)C2 | S=C1NC2COCC(C2)N1 | 158.226 | 41.8814 | -0.3784 | 2 | 2 | 20 | 33.29 |
CN(C)N1N=C(C)SC1=O | Cc1nn(N(C)C)c(=O)s1 | false | CC1CC(C)C(C(C)C)C1 | O=c1[nH]ncs1 | 159.214 | 41.176 | -0.18918 | 5 | 0 | 19 | 38.13 |
C1C=CCC1C1=CC=NS1 | C1=CCC(c2ccns2)C1 | false | C1CCC(C2CCCC2)C1 | C1=CCC(c2ccns2)C1 | 151.234 | 43.229 | 2.5767 | 2 | 0 | 19 | 12.89 |
NN=C1C=CN=CC(Cl)=C1 | NN=c1ccncc(Cl)c1 | false | CCC1CCCCC(C)C1 | N=c1cccncc1 | 155.588 | 38.9974 | 0.5094 | 3 | 1 | 16 | 51.27 |
CCS(=O)(=O)CCC=NO | CCS(=O)(=O)CCC=NO | true | CCCCCC(C)(C)CC | 165.214 | 39.2233 | 0.2712 | 4 | 1 | 21 | 66.73 | |
CNCC1N=CNS1(=O)=O | CNCC1N=CNS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CN=CN1 | 163.202 | 38.2622 | -1.5068 | 4 | 2 | 19 | 70.56 |
CC1C2NC(=S)N(C=C)C12 | C=CN1C(=S)NC2C(C)C21 | false | CCC1C(C)CC2C(C)C12 | S=C1NC2CC2N1 | 154.238 | 44.5097 | 0.7069 | 1 | 1 | 20 | 15.27 |
CC1=C(C)N=C(NC=N)S1 | Cc1nc(NC=N)sc1C | false | CCCC1CC(C)C(C)C1 | c1cscn1 | 155.226 | 43.9944 | 1.77891 | 3 | 2 | 19 | 48.77 |
OC1CCS(=O)(=O)C1C=C | C=CC1C(O)CCS1(=O)=O | false | CCC1C(C)CCC1(C)C | O=S1(=O)CCCC1 | 162.21 | 38.3956 | -0.2796 | 3 | 1 | 20 | 54.37 |
OC1=C2N(NC=C2Cl)C=C1 | Oc1ccn2[nH]cc(Cl)c12 | false | CC1CCC2CCC(C)C12 | c1cc2cc[nH]n2c1 | 156.572 | 38.4225 | 1.6264 | 2 | 2 | 15 | 40.43 |
NC1=C2C3CN(C3)C2=CS1 | Nc1scc2c1C1CN2C1 | false | CC1CCC2C3CC(C3)C12 | c1scc2c1C1CN2C1 | 152.222 | 43.6854 | 1.2475 | 3 | 1 | 18 | 29.26 |
NC1=CC2=NCC=CN2S1 | NC1=CC2=NCC=CN2S1 | true | CC1CC2CCCCC2C1 | C1=CN2SC=CC2=NC1 | 153.21 | 43.1424 | 0.6761 | 4 | 1 | 17 | 41.62 |
NC1=C2CC=CCC2=CS1 | Nc1scc2c1CC=CC2 | false | CC1CCC2CCCCC12 | C1=CCc2cscc2C1 | 151.234 | 45.2794 | 1.9851 | 2 | 1 | 19 | 26.02 |
C1CC2N(C1)C1=NSC=C21 | c1snc2c1C1CCCN21 | false | C1CC2C(C1)C1CCCC21 | c1snc2c1C1CCCN21 | 152.222 | 41.435 | 1.798 | 3 | 0 | 18 | 16.13 |
NC(=S)NC(=N)C#CC#C | C#CC#CC(=N)NC(N)=S | false | CCCCC(C)CC(C)C | 151.194 | 44.2568 | -0.56653 | 2 | 3 | 15 | 61.9 | |
CON=C1SC=C(C)N1N | CON=c1scc(C)n1N | false | CCCC1CCC(C)C1C | N=c1[nH]ccs1 | 159.214 | 39.7684 | 0.03392 | 5 | 1 | 19 | 52.54 |
CC1CC2=C(CO1)SC=N2 | CC1Cc2ncsc2CO1 | false | CC1CCC2CCCC2C1 | c1nc2c(s1)COCC2 | 155.222 | 40.069 | 1.6043 | 3 | 0 | 19 | 22.12 |
C#CC1=NSC2=C1ON=N2 | C#Cc1nsc2nnoc12 | false | CCC1CCC2CCCC12 | c1nsc2nnoc12 | 151.15 | 35.411 | 0.6606 | 5 | 0 | 11 | 51.81 |
C=C(C1CO1)S(=O)(=O)C#N | C=C(C1CO1)S(=O)(=O)C#N | true | CCC(C)(C)C(C)C1CC1 | C1CO1 | 159.166 | 33.4128 | -0.20522 | 4 | 0 | 15 | 70.46 |
CC(C#C)C1=NSC(=O)O1 | C#CC(C)c1nsc(=O)o1 | false | CCC(C)C1CCC(C)C1 | O=c1ocns1 | 155.178 | 37.898 | 0.833 | 4 | 0 | 15 | 43.1 |
N=C1SN(C=CC=O)C=N1 | N=c1ncn(C=CC=O)s1 | false | CCCCC1CCC(C)C1 | N=c1nc[nH]s1 | 155.182 | 37.3527 | 0.09367 | 5 | 1 | 15 | 58.74 |
CN(C)C1=NSN=C1CO | CN(C)c1nsnc1CO | false | CCC1CCCC1C(C)C | c1cnsn1 | 159.214 | 40.1588 | 0.0964 | 5 | 1 | 19 | 49.25 |
CC1OC1C1=C(O)SN=C1 | CC1OC1c1cnsc1O | false | CC1CCCC1C1CC1C | c1nscc1C1CO1 | 157.194 | 37.0668 | 1.3085 | 4 | 1 | 17 | 45.65 |
CCNC=NC1=CC=CS1 | CCNC=Nc1cccs1 | false | CCCCCC1CCCC1 | c1ccsc1 | 154.238 | 46.1477 | 2.0174 | 2 | 1 | 20 | 24.39 |
NC1=CC=C(CC2CN2)S1 | Nc1ccc(CC2CN2)s1 | false | CC1CCC(CC2CC2)C1 | c1csc(CC2CN2)c1 | 154.238 | 44.2261 | 0.8446 | 3 | 2 | 20 | 47.96 |
C=CC1=CCCNS1(=O)=O | C=CC1=CCCNS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)C=CCCN1 | 159.21 | 39.8195 | 0.3794 | 2 | 1 | 19 | 46.17 |
NCC1=CSC(CO)=C1N | NCc1csc(CO)c1N | false | CCC1CCC(CC)C1C | c1ccsc1 | 158.226 | 42.5456 | 0.2813 | 4 | 3 | 20 | 72.27 |
CC1C(N)C1C1=NC=CS1 | CC1C(N)C1c1nccs1 | false | CC1C(C)C1C1CCCC1 | c1csc(C2CC2)n1 | 154.238 | 41.9944 | 1.2037 | 3 | 1 | 20 | 38.91 |
NC(=S)NC(CC=O)C=C | C=CC(CC=O)NC(N)=S | false | CCCC(CC)CC(C)C | 158.226 | 44.5871 | -0.0368 | 2 | 2 | 20 | 55.12 | |
CCC(=O)N1C=NSC1=N | CCC(=O)n1cnsc1=N | false | CCC(C)C1CCCC1C | N=c1[nH]cns1 | 157.198 | 36.8762 | 0.47427 | 5 | 1 | 17 | 58.74 |
CC(C)=CC1=NSN=C1C | CC(C)=Cc1nsnc1C | false | CC(C)CC1CCCC1C | c1cnsn1 | 154.238 | 43.971 | 2.26972 | 3 | 0 | 20 | 25.78 |
NCC1CN=CNS1(=O)=O | NCC1CN=CNS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CCN=CN1 | 163.202 | 38.2569 | -1.725 | 4 | 2 | 19 | 84.55 |
O=C1CCC2NC2S1(=O)=O | O=C1CCC2NC2S1(=O)=O | true | CC1CCC2CC2C1(C)C | O=C1CCC2NC2S1(=O)=O | 161.182 | 33.8725 | -0.9805 | 4 | 1 | 17 | 73.15 |
NC1(CC2=NSC=C12)C=C | C=CC1(N)Cc2nscc21 | false | CCC1(C)CC2CCCC21 | c1snc2c1CC2 | 152.222 | 41.8804 | 1.0392 | 3 | 1 | 18 | 38.91 |
COC1=C(O)C(C=C)=CS1 | C=Cc1csc(OC)c1O | false | CCC1CCC(CC)C1C | c1ccsc1 | 156.206 | 42.6268 | 2.1053 | 3 | 1 | 18 | 29.46 |
OC1=CSC(=O)N1CC=C | C=CCn1c(O)csc1=O | false | CCCC1C(C)CCC1C | O=c1[nH]ccs1 | 157.194 | 40.4408 | 0.8014 | 4 | 1 | 17 | 42.23 |
CN=CN1CC(=O)NC1=S | CN=CN1CC(=O)NC1=S | true | CCCC1CC(C)CC1C | O=C1CNC(=S)N1 | 157.198 | 41.8627 | -0.6388 | 3 | 1 | 17 | 44.7 |
CC1=C(Cl)C(N)=C(S1)C=C | C=Cc1sc(C)c(Cl)c1N | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 173.668 | 48.5694 | 2.93512 | 2 | 1 | 18 | 26.02 |
CC1=C(O)NSC1=NN=C | C=NN=c1s[nH]c(O)c1C | false | CCCC1CCC(C)C1C | N=c1cc[nH]s1 | 157.198 | 40.1835 | 0.60652 | 4 | 2 | 17 | 60.74 |
O=CC1C=CCCS1(=O)=O | O=CC1C=CCCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CC=CCC1 | 160.194 | 37.3958 | -0.0714 | 3 | 0 | 18 | 51.21 |
OC1=C(N=NS1)C(=C)C=C | C=CC(=C)c1nnsc1O | false | CCC(C)C1CCCC1C | c1csnn1 | 154.194 | 40.8048 | 1.4429 | 4 | 1 | 16 | 46.01 |
CC1=NNS(=O)(=O)C2CC12 | CC1=NNS(=O)(=O)C2CC12 | true | CC1CCC(C)(C)C2CC12 | O=S1(=O)NN=CC2CC21 | 160.198 | 37.0595 | -0.3162 | 3 | 1 | 18 | 58.53 |
C=CC12OC1CCS2(=O)=O | C=CC12OC1CCS2(=O)=O | true | CCC12CC1CCC2(C)C | O=S1(=O)CCC2OC21 | 160.194 | 36.2048 | 0.086 | 3 | 0 | 18 | 46.67 |
CC(C=O)C(=C)NC(N)=S | C=C(NC(N)=S)C(C)C=O | false | CCC(C)C(C)CC(C)C | 158.226 | 44.2891 | 0.1683 | 2 | 2 | 20 | 55.12 | |
NC1=NC=CC(=N)C(Cl)=C1 | N=c1ccnc(N)cc1Cl | false | CC1CCCC(C)C(C)C1 | N=c1cccncc1 | 155.588 | 39.5141 | 0.79667 | 3 | 2 | 16 | 62.76 |
CCN(C=C)C(=S)N(C)C | C=CN(CC)C(=S)N(C)C | false | CCC(CC)C(C)C(C)C | 158.27 | 48.862 | 1.2983 | 1 | 0 | 24 | 6.48 | |
C=CCC(=C)C1=NN=CS1 | C=CCC(=C)c1nncs1 | false | CCCC(C)C1CCCC1 | c1nncs1 | 152.222 | 43.757 | 2.1274 | 3 | 0 | 18 | 25.78 |
O=CC1=CC2=C(OCC2)S1 | O=Cc1cc2c(s1)OCC2 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)OCC2 | 154.19 | 38.9055 | 1.4955 | 3 | 0 | 16 | 26.3 |
CC(C#N)N1C=NSC1=N | CC(C#N)n1cnsc1=N | false | CCC(C)C1CCCC1C | N=c1[nH]cns1 | 154.198 | 36.2827 | 0.50865 | 5 | 1 | 16 | 65.46 |
COC1=CC=C(S1)C(N)=O | COc1ccc(C(N)=O)s1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 157.194 | 39.3889 | 0.8556 | 3 | 1 | 17 | 52.32 |
CC1=CC(=O)C2=C1N=CS2 | CC1=CC(=O)c2scnc21 | false | CC1CC(C)C2CCCC12 | O=C1C=Cc2ncsc21 | 151.19 | 40.0955 | 1.7427 | 3 | 0 | 15 | 29.96 |
C=C1N=C(NS1(=O)=O)C#C | C#CC1=NC(=C)S(=O)(=O)N1 | false | CCC1CC(C)C(C)(C)C1 | C=C1N=CNS1(=O)=O | 156.166 | 37.4635 | -0.5777 | 3 | 1 | 14 | 58.53 |
NC1=NC=NC(C#N)=C1Cl | N#Cc1ncnc(N)c1Cl | false | CCC1CCCC(C)C1C | c1cncnc1 | 154.56 | 36.1694 | 0.58388 | 4 | 1 | 13 | 75.59 |
CC1C=CNS(=O)(=O)N1N | CC1C=CNS(=O)(=O)N1N | true | CC1CCCC(C)(C)C1C | O=S1(=O)NC=CCN1 | 163.202 | 36.6839 | -1.0877 | 3 | 2 | 19 | 75.43 |
CC#CC1=C(CN)SC=N1 | CC#Cc1ncsc1CN | false | CCCC1CCCC1CC | c1cscn1 | 152.222 | 42.5574 | 0.9732 | 3 | 1 | 18 | 38.91 |
NN=C1C=CC=NC=C1Cl | NN=c1cccncc1Cl | false | CCC1CCCCCC1C | N=c1cccncc1 | 155.588 | 38.9974 | 0.5094 | 3 | 1 | 16 | 51.27 |
CC1=CC2=NSC=C2OC1 | CC1=Cc2nscc2OC1 | false | CC1CCC2CCCC2C1 | C1=Cc2nscc2OC1 | 153.206 | 41.26 | 1.9388 | 3 | 0 | 17 | 22.12 |
CC1CC(O1)C1=NSN=N1 | CC1CC(c2nnsn2)O1 | false | CC1CC(C2CCCC2)C1 | C1CC(c2nnsn2)O1 | 157.198 | 35.609 | 0.783 | 5 | 0 | 17 | 47.9 |
CS(=O)(=O)N1C2CC=CC12 | CS(=O)(=O)N1C2C=CCC21 | false | CC(C)(C)C1C2CCCC21 | C1=CC2NC2C1 | 159.21 | 38.0158 | -0.0413 | 2 | 0 | 19 | 37.15 |
C=C1COC=CS(=O)(=O)C1 | C=C1COC=CS(=O)(=O)C1 | true | CC1CCCCC(C)(C)C1 | C=C1COC=CS(=O)(=O)C1 | 160.194 | 38.0188 | 0.4588 | 3 | 0 | 18 | 43.37 |
OCC1=CC2=C(C1)C=NS2 | OCC1=Cc2sncc2C1 | false | CCC1CC2CCCC2C1 | C1=Cc2sncc2C1 | 153.206 | 40.8808 | 1.0749 | 3 | 1 | 17 | 33.12 |
NC(=S)NC(C=O)C1CN1 | NC(=S)NC(C=O)C1CN1 | true | CCC(CC(C)C)C1CC1 | C1CN1 | 159.214 | 41.5638 | -1.6411 | 3 | 3 | 19 | 77.06 |
CN(C)C1=C(CO)C=NS1 | CN(C)c1sncc1CO | false | CCC1CCCC1C(C)C | c1cnsc1 | 158.226 | 42.3638 | 0.7014 | 4 | 1 | 20 | 36.36 |
NC1CN(C1C#C)C(N)=S | C#CC1C(N)CN1C(N)=S | false | CCC1C(C)CC1C(C)C | C1CNC1 | 155.226 | 44.0878 | -1.1253 | 2 | 2 | 19 | 55.28 |
CC1=CSC2=C1CCNC2 | Cc1csc2c1CCNC2 | false | CC1CCC2CCCCC12 | c1cc2c(s1)CNCC2 | 153.25 | 44.4667 | 1.70222 | 2 | 1 | 21 | 12.03 |
CC(O)C(O)C1=CSC=C1 | CC(O)C(O)c1ccsc1 | false | CC(C)C(C)C1CCCC1 | c1ccsc1 | 158.222 | 40.9596 | 1.1623 | 3 | 2 | 20 | 40.46 |
CC1(O)CC2=C(N)SC=C12 | CC1(O)Cc2c1csc2N | false | CC1CCC2C1CC2(C)C | c1scc2c1CC2 | 155.222 | 42.0062 | 1.0939 | 3 | 2 | 19 | 46.25 |
CN1CS(=O)(=O)N(C)C=N1 | CN1CS(=O)(=O)N(C)C=N1 | true | CC1CCC(C)C(C)(C)C1 | O=S1(=O)CNN=CN1 | 163.202 | 37.8048 | -0.9058 | 4 | 0 | 19 | 52.98 |
CCC1OC1C1=NSC=N1 | CCC1OC1c1ncsn1 | false | CCC1CC1C1CCCC1 | c1nc(C2CO2)ns1 | 156.21 | 37.814 | 1.388 | 4 | 0 | 18 | 38.31 |
CCS(=O)(=O)C=C(N)NC | CCS(=O)(=O)C=C(N)NC | true | CCC(C)CC(C)(C)CC | 164.23 | 40.7909 | -0.6019 | 4 | 2 | 22 | 72.19 | |
CC1=NSC(=N1)C(=C)C#C | C#CC(=C)c1nc(C)ns1 | false | CCC(C)C1CCC(C)C1 | c1ncsn1 | 150.206 | 42.513 | 1.49292 | 3 | 0 | 16 | 25.78 |
CN1C=C(C)CN(N)C1=S | CC1=CN(C)C(=S)N(N)C1 | false | CC1CC(C)C(C)C(C)C1 | S=C1NC=CCN1 | 157.242 | 45.0114 | 0.2962 | 2 | 1 | 21 | 32.5 |
CC1=NSN=C1NCC#C | C#CCNc1nsnc1C | false | CCCCC1CCCC1C | c1cnsn1 | 153.21 | 41.9687 | 0.89162 | 4 | 1 | 17 | 37.81 |
NCC1=C(SC(=O)S1)C=C | C=Cc1sc(=O)sc1CN | false | CCC1CC(C)CC1CC | O=c1sccs1 | 173.262 | 46.4484 | 1.2715 | 4 | 1 | 17 | 43.09 |
CC(N)C#CC1=CSN=N1 | CC(N)C#Cc1csnn1 | false | CC(C)CCC1CCCC1 | c1csnn1 | 153.21 | 40.4364 | 0.2368 | 4 | 1 | 17 | 51.8 |
CCC12CC(C1)S(=O)(=O)O2 | CCC12CC(C1)S(=O)(=O)O2 | true | CCC12CC(C1)C(C)(C)C2 | O=S1(=O)OC2CC1C2 | 162.21 | 36.0488 | 0.6576 | 3 | 0 | 20 | 43.37 |
CCS(=O)(=O)C(=CC)C#N | CC=C(C#N)S(=O)(=O)CC | false | CCC(CC)C(C)(C)CC | 159.21 | 38.8308 | 0.84848 | 3 | 0 | 19 | 57.93 | |
CC1(N)CS(=O)(=O)NC1=N | CC1(N)CS(=O)(=O)NC1=N | true | CC1CC(C)(C)CC1(C)C | N=C1CCS(=O)(=O)N1 | 163.202 | 37.2416 | -1.38593 | 4 | 3 | 19 | 96.04 |
CCC1=NSC(C=NO)=C1 | CCc1cc(C=NO)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 156.21 | 40.8725 | 1.5136 | 4 | 1 | 18 | 45.48 |
CN1CS(=O)(=O)CN1C=O | CN1CS(=O)(=O)CN1C=O | true | CCC1CC(C)(C)CC1C | O=S1(=O)CNNC1 | 164.186 | 34.3198 | -1.365 | 4 | 0 | 18 | 57.69 |
CC1C2NC2COS1(=O)=O | CC1C2NC2COS1(=O)=O | true | CC1C2CC2CCC1(C)C | O=S1(=O)CC2NC2CO1 | 163.198 | 35.0455 | -0.9247 | 4 | 1 | 19 | 65.31 |
O=C1NC=C(OC2CC2)S1 | O=c1[nH]cc(OC2CC2)s1 | false | CC1CCC(CC2CC2)C1 | O=c1[nH]cc(OC2CC2)s1 | 157.194 | 38.5897 | 0.9776 | 3 | 1 | 17 | 42.09 |
NC(C=C)C1=CN=C(N)S1 | C=CC(N)c1cnc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 155.226 | 43.6518 | 0.9111 | 4 | 2 | 19 | 64.93 |
CNN1C=CC=C(Cl)C1=N | CNn1cccc(Cl)c1=N | false | CCC1CCCC(C)C1C | N=c1cccc[nH]1 | 157.604 | 40.5814 | 0.79427 | 3 | 2 | 18 | 40.81 |
CC1=NC=C(C=C)C=C1Cl | C=Cc1cnc(C)c(Cl)c1 | false | CCC1CCC(C)C(C)C1 | c1ccncc1 | 153.612 | 44.075 | 2.68642 | 1 | 0 | 18 | 12.89 |
CC1=NC2=C(SC=N2)C1=C | C=C1C(C)=Nc2ncsc21 | false | CC1CC2CCCC2C1C | C=C1C=Nc2ncsc21 | 150.206 | 43.917 | 2.2623 | 3 | 0 | 16 | 25.25 |
CC(=C)S(=O)(=O)NC=NO | C=C(C)S(=O)(=O)NC=NO | false | CCCCC(C)(C)C(C)C | 164.186 | 37.148 | -0.1431 | 4 | 2 | 18 | 78.76 | |
CNCC1=C(SN=N1)C#C | C#Cc1snnc1CNC | false | CCCC1CCCC1CC | c1csnn1 | 153.21 | 40.6077 | 0.2388 | 4 | 1 | 17 | 37.81 |
CCN(C)N1N=CSC1=O | CCN(C)n1ncsc1=O | false | CCC(C)C1CCCC1C | O=c1[nH]ncs1 | 159.214 | 41.056 | -0.1075 | 5 | 0 | 19 | 38.13 |
ClC1=CN=C2CC(=O)C2=C1 | O=C1Cc2ncc(Cl)cc21 | false | CC1CCC2CC(C)C2C1 | O=C1Cc2ncccc21 | 153.568 | 37.2815 | 1.4738 | 2 | 0 | 14 | 29.96 |
NNC1=C(SC=C1)C=CO | NNc1ccsc1C=CO | false | CCCC1CCCC1CC | c1ccsc1 | 156.21 | 43.7919 | 1.5624 | 4 | 3 | 18 | 58.28 |
CCC1=C(CO)SC(=N)N1 | CCc1[nH]c(=N)sc1CO | false | CCC1CC(C)CC1CC | N=c1[nH]ccs1 | 158.226 | 39.8252 | 0.61037 | 3 | 3 | 20 | 59.87 |
CN=C1NC=C(S1)C1CC1 | CN=c1[nH]cc(C2CC2)s1 | false | CCC1CCC(C2CC2)C1 | N=c1[nH]cc(C2CC2)s1 | 154.238 | 42.1317 | 1.4841 | 2 | 1 | 20 | 28.15 |
CC1=C2CCCC2=C(N)S1 | Cc1sc(N)c2c1CCC2 | false | CC1CC(C)C2CCCC12 | c1scc2c1CCC2 | 153.25 | 45.4934 | 2.12742 | 2 | 1 | 21 | 26.02 |
CCCC1=C(N)SC(N)=N1 | CCCc1nc(N)sc1N | false | CCCC1CC(C)CC1C | c1cscn1 | 157.242 | 44.9338 | 1.26 | 4 | 2 | 21 | 64.93 |
NC1CC2=C(C=CS2)C1O | NC1Cc2sccc2C1O | false | CC1CC2CCCC2C1C | c1cc2c(s1)CCC2 | 155.222 | 40.9582 | 0.6649 | 3 | 2 | 19 | 46.25 |
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