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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
OC1=CC2=CSC=C2N=C1 | Oc1cnc2cscc2c1 | false | CC1CCC2CCCC2C1 | c1cnc2cscc2c1 | 151.19 | 41.2848 | 2.0019 | 3 | 1 | 15 | 33.12 |
CC(CO)(C=C)S(O)(=O)=O | C=CC(C)(CO)S(=O)(=O)O | false | CCC(C)(CC)C(C)(C)C | 166.198 | 37.2364 | -0.1888 | 3 | 2 | 20 | 74.6 | |
CC1=C(O)SC(N)=C1C=O | Cc1c(O)sc(N)c1C=O | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 157.194 | 40.5207 | 1.15682 | 4 | 2 | 17 | 63.32 |
CC(C=O)C1=CSC(C)=C1 | Cc1cc(C(C)C=O)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 154.234 | 43.535 | 2.35892 | 2 | 0 | 20 | 17.07 |
CC1CC2C(C)NC(=S)N12 | CC1NC(=S)N2C(C)CC12 | false | CC1CC(C)C2C(C)CC12 | S=C1NCC2CCN12 | 156.254 | 44.9017 | 0.7258 | 1 | 1 | 22 | 15.27 |
CC1(CCNC(=S)N1)C=O | CC1(C=O)CCNC(=S)N1 | false | CCC1(C)CCCC(C)C1 | S=C1NCCCN1 | 158.226 | 42.8224 | -0.1882 | 2 | 2 | 20 | 41.13 |
CCC(O)(CN)S(N)(=O)=O | CCC(O)(CN)S(N)(=O)=O | true | CCC(C)(CC)C(C)(C)C | 168.218 | 37.4024 | -1.6678 | 4 | 3 | 22 | 106.41 | |
CN1SN=C(C2CC2)C1=N | Cn1snc(C2CC2)c1=N | false | CC1CCC(C2CC2)C1C | N=c1[nH]snc1C1CC1 | 155.226 | 38.9147 | 0.83847 | 4 | 1 | 19 | 41.67 |
O=S1(=O)NC2CC2C11CC1 | O=S1(=O)NC2CC2C12CC2 | false | CC1(C)CC2CC2C12CC2 | O=S1(=O)NC2CC2C12CC2 | 159.21 | 35.9155 | -0.1595 | 2 | 1 | 19 | 46.17 |
NCC1OCC2=NSC=C12 | NCC1OCc2nscc21 | false | CCC1CCC2CCCC12 | c1snc2c1COC2 | 156.21 | 38.6984 | 0.6731 | 4 | 1 | 18 | 48.14 |
NCC1CCONC(=S)N1 | NCC1CCONC(=S)N1 | true | CCC1CCCCC(C)C1 | S=C1NCCCON1 | 161.23 | 42.2808 | -0.8869 | 3 | 3 | 21 | 59.31 |
CCC(C#N)C1=CC=NS1 | CCC(C#N)c1ccns1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 152.222 | 40.759 | 2.16028 | 3 | 0 | 18 | 36.68 |
CC(C)C1=C(N)C(N)=CS1 | CC(C)c1scc(N)c1N | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 156.254 | 47.2328 | 2.0359 | 3 | 2 | 22 | 52.04 |
CC=C1NC(=N)OS1(=O)=O | CC=C1NC(=N)OS1(=O)=O | true | CCC1CC(C)CC1(C)C | C=C1NC(=N)OS1(=O)=O | 162.17 | 34.6242 | -0.26793 | 4 | 2 | 16 | 79.25 |
O=S1(=O)OC2CC2NN=C1 | O=S1(=O)C=NNC2CC2O1 | false | CC1(C)CCCC2CC2C1 | O=S1(=O)C=NNC2CC2O1 | 162.17 | 33.8255 | -0.9798 | 5 | 1 | 16 | 67.76 |
CCC1=C(O)C(N)=C(O)S1 | CCc1sc(O)c(N)c1O | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 159.21 | 41.439 | 1.3039 | 4 | 3 | 19 | 66.48 |
CC1=NNC(=CO)S1(=O)=O | CC1=NNC(=CO)S1(=O)=O | true | CCC1CCC(C)C1(C)C | C=C1NN=CS1(=O)=O | 162.17 | 35.8763 | -0.3053 | 5 | 2 | 16 | 78.76 |
O=CC1C=CC2=CSC=C12 | O=CC1C=Cc2cscc21 | false | CCC1CCC2CCCC12 | C1=Cc2cscc2C1 | 150.202 | 42.158 | 2.0574 | 2 | 0 | 16 | 17.07 |
CN1N=CCC(=O)NC1=S | CN1N=CCC(=O)NC1=S | true | CC1CCCC(C)C(C)C1 | O=C1CC=NNC(=S)N1 | 157.198 | 41.6127 | -0.2912 | 3 | 1 | 17 | 44.7 |
CN(C(N)=S)C(=O)N1CC1 | CN(C(=O)N1CC1)C(N)=S | false | CC(C)C(C)C(C)C1CC1 | C1CN1 | 159.214 | 41.5174 | -0.4026 | 2 | 1 | 19 | 49.34 |
O=C1NC(=S)NCC2NC12 | O=C1NC(=S)NCC2NC12 | true | CC1CCC2CC2C(C)C1 | O=C1NC(=S)NCC2NC12 | 157.198 | 39.4551 | -1.6689 | 3 | 3 | 17 | 63.07 |
CC1=NC2=C(O1)C(Cl)=CO2 | Cc1nc2occ(Cl)c2o1 | false | CC1CC2CCC(C)C2C1 | c1nc2occc2o1 | 157.556 | 36.022 | 2.38262 | 3 | 0 | 14 | 39.17 |
CNN=CC(=C)S(N)(=O)=O | C=C(C=NNC)S(N)(=O)=O | false | CCCCC(C)C(C)(C)C | 163.202 | 39.7989 | -1.0062 | 4 | 2 | 19 | 84.55 | |
OC1COS(=O)(=O)CC1=C | C=C1CS(=O)(=O)OCC1O | false | CC1CCC(C)(C)CC1C | C=C1CCOS(=O)(=O)C1 | 164.182 | 34.8856 | -0.7365 | 4 | 1 | 18 | 63.6 |
CC(C)CNNS(C)(=O)=O | CC(C)CNNS(C)(=O)=O | true | CC(C)CCCC(C)(C)C | 166.246 | 40.8202 | -0.3038 | 3 | 2 | 24 | 58.2 | |
CCC(=C)CC1=NC=CS1 | C=C(CC)Cc1nccs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 153.25 | 45.249 | 2.6518 | 2 | 0 | 21 | 12.89 |
CC1=C(Cl)C=NN1C1CC1 | Cc1c(Cl)cnn1C1CC1 | false | CC1CCC(C2CC2)C1C | c1cnn(C2CC2)c1 | 156.616 | 40.245 | 2.17982 | 2 | 0 | 19 | 17.82 |
CN=CN1CCS(=O)(=O)C1 | CN=CN1CCS(=O)(=O)C1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CCNC1 | 162.214 | 39.7758 | -0.6676 | 3 | 0 | 20 | 49.74 |
CC1(O)CC1C1=NC=CS1 | CC1(O)CC1c1nccs1 | false | CC1(C)CC1C1CCCC1 | c1csc(C2CC2)n1 | 155.222 | 40.0958 | 1.3814 | 3 | 1 | 19 | 33.12 |
CNC1CS(=O)(=O)C2OC12 | CNC1CS(=O)(=O)C2OC12 | true | CCC1CC(C)(C)C2CC12 | O=S1(=O)CCC2OC21 | 163.198 | 35.2955 | -1.2723 | 4 | 1 | 19 | 58.7 |
CC=C1C(C)C=CS1(=O)=O | CC=C1C(C)C=CS1(=O)=O | true | CCC1C(C)CCC1(C)C | C=C1CC=CS1(=O)=O | 158.222 | 40.9808 | 1.4684 | 2 | 0 | 20 | 34.14 |
NC1CC(O)CNS1(=O)=O | NC1CC(O)CNS1(=O)=O | true | CC1CCC(C)(C)C(C)C1 | O=S1(=O)CCCCN1 | 166.202 | 35.5217 | -2.0448 | 4 | 3 | 20 | 92.42 |
CC#CC1=NN=C(CO)S1 | CC#Cc1nnc(CO)s1 | false | CCCC1CCC(CC)C1 | c1nncs1 | 154.194 | 38.3838 | 0.4018 | 4 | 1 | 16 | 46.01 |
C=C(NC=N)S(=O)(=O)C=O | C=C(NC=N)S(=O)(=O)C=O | true | CCCC(C)C(C)(C)CC | 162.17 | 36.7297 | -0.74073 | 4 | 2 | 16 | 87.09 | |
CC1CNN2C1CNC2=S | CC1CNN2C(=S)NCC12 | false | CC1CCC2C(C)CCC12 | S=C1NCC2CCNN12 | 157.242 | 43.3944 | -0.3006 | 2 | 2 | 21 | 27.3 |
CC1CC=NNC(=S)N1O | CC1CC=NNC(=S)N1O | true | CC1CCCCC(C)C1C | S=C1NCCC=NN1 | 159.214 | 41.9302 | 0.3301 | 3 | 2 | 19 | 47.86 |
CC1C(C)C2=C(C)SC=C12 | Cc1scc2c1C(C)C2C | false | CC1CCC2C(C)C(C)C12 | c1scc2c1CC2 | 152.262 | 45.886 | 3.27712 | 1 | 0 | 22 | 0 |
NC1=CSN=C1NCC=O | Nc1csnc1NCC=O | false | CCCCC1CCCC1C | c1cnsc1 | 157.198 | 41.0801 | 0.3361 | 5 | 2 | 17 | 68.01 |
CC#CC1NC1S(O)(=O)=O | CC#CC1NC1S(=O)(=O)O | false | CCCC1CC1C(C)(C)C | C1CN1 | 161.182 | 35.7103 | -0.8046 | 3 | 2 | 17 | 76.31 |
NC12CCCC1OS2(=O)=O | NC12CCCC1OS2(=O)=O | true | CC1(C)CC2CCCC21C | O=S1(=O)OC2CCCC21 | 163.198 | 34.5622 | -0.4461 | 4 | 1 | 19 | 69.39 |
O=S1(=O)OC2C3CC2C1O3 | O=S1(=O)OC2C3CC2C1O3 | true | CC1(C)CC2C3CC2C1C3 | O=S1(=O)OC2C3CC2C1O3 | 162.166 | 30.5608 | -0.5402 | 4 | 0 | 16 | 52.6 |
CC(C)NC1=CC=C(C)S1 | Cc1ccc(NC(C)C)s1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 155.266 | 47.8147 | 2.87682 | 2 | 1 | 23 | 12.03 |
NC1C2(CN2)CNS1(=O)=O | NC1C2(CN2)CNS1(=O)=O | true | CC1C(C)(C)CCC12CC2 | O=S1(=O)CC2(CN2)CN1 | 163.202 | 35.6316 | -2.4538 | 4 | 3 | 19 | 94.13 |
ClC1=C2NNC(=O)N2C=C1 | O=c1[nH][nH]c2c(Cl)ccn12 | false | CC1CCC2C(C)CCC12 | O=c1[nH][nH]c2cccn12 | 157.56 | 37.3784 | 0.6091 | 2 | 2 | 14 | 53.06 |
CC(=C)C1=C(SN=N1)C#N | C=C(C)c1nnsc1C#N | false | CCC1CCCC1C(C)C | c1csnn1 | 151.194 | 39.332 | 1.44288 | 4 | 0 | 15 | 49.57 |
CC=CC1=NSC(=N)N1C | CC=Cc1nsc(=N)n1C | false | CCCC1CCC(C)C1C | N=c1[nH]cns1 | 155.226 | 41.6477 | 0.99417 | 4 | 1 | 19 | 41.67 |
NC(=S)NC(=N)COC=C | C=COCC(=N)NC(N)=S | false | CCCCC(C)CC(C)C | 159.214 | 43.7968 | -0.04303 | 3 | 3 | 19 | 71.13 | |
CC12COC(OC1)S2(=O)=O | CC12COC(OC1)S2(=O)=O | true | CC12CCC(CC1)C2(C)C | O=S1(=O)C2COC1OC2 | 164.182 | 33.0168 | -0.4961 | 4 | 0 | 18 | 52.6 |
NC1=CC(Cl)=CC(O)=C1N | Nc1cc(Cl)cc(O)c1N | false | CC1CC(C)C(C)C(C)C1 | c1ccccc1 | 158.588 | 41.9416 | 1.21 | 3 | 3 | 17 | 72.27 |
O=C1C=CC2NC1S2(=O)=O | O=C1C=CC2NC1S2(=O)=O | true | CC1CCC2CC1C2(C)C | O=C1C=CC2NC1S2(=O)=O | 159.166 | 33.7785 | -1.2045 | 4 | 1 | 15 | 63.24 |
CC(CC=O)CS(N)(=O)=O | CC(CC=O)CS(N)(=O)=O | true | CCCC(C)CC(C)(C)C | 165.214 | 37.8192 | -0.5 | 3 | 1 | 21 | 77.23 | |
CNC(=S)N(OC)C(C)=N | CNC(=S)N(OC)C(C)=N | true | CCC(C)C(CC)C(C)C | 161.23 | 43.9064 | 0.35127 | 3 | 2 | 21 | 48.35 | |
O=S1(=O)C=NN=CC2CN12 | O=S1(=O)C=NN=CC2CN21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)C=NN=CC2CN21 | 159.17 | 36.3978 | -0.9719 | 4 | 0 | 15 | 61.87 |
CNCC1=C(N)SC(C)=N1 | CNCc1nc(C)sc1N | false | CCCC1CC(C)CC1C | c1cscn1 | 157.242 | 44.0271 | 0.75312 | 4 | 2 | 21 | 50.94 |
C=CC1OC1S(=O)(=O)C#C | C#CS(=O)(=O)C1OC1C=C | false | CCC1CC1C(C)(C)CC | C1CO1 | 158.178 | 36.6108 | -0.0972 | 3 | 0 | 16 | 46.67 |
CC1C=C(C)NC(=S)N1C | CC1=CC(C)N(C)C(=S)N1 | false | CC1CC(C)C(C)C(C)C1 | S=C1NC=CCN1 | 156.254 | 46.7157 | 1.0986 | 1 | 1 | 22 | 15.27 |
C=C(C#C)N1SC=NC1=N | C#CC(=C)n1scnc1=N | false | CCC(C)C1CCCC1C | N=c1ncs[nH]1 | 151.194 | 40.1217 | 0.52797 | 4 | 1 | 15 | 41.67 |
C1CC2=C(C=CS2)C2NC12 | c1cc2c(s1)CCC1NC21 | false | C1CC2CCC3CC3C2C1 | c1cc2c(s1)CCC1NC21 | 151.234 | 42.3047 | 1.7072 | 2 | 1 | 19 | 21.94 |
CC12CC(C)(N1)S(=O)(=O)C2 | CC12CC(C)(N1)S(=O)(=O)C2 | true | CC12CC(C)(C)C(C)(C1)C2 | O=S1(=O)CC2CC1N2 | 161.226 | 38.3495 | -0.117 | 3 | 1 | 21 | 46.17 |
ON=C1SNC(=C1)C1CN1 | ON=c1cc(C2CN2)[nH]s1 | false | CCC1CCC(C2CC2)C1 | N=c1cc(C2CN2)[nH]s1 | 157.198 | 36.7629 | 0.0104 | 4 | 3 | 17 | 70.32 |
CCC1CCN(O)S1(=O)=O | CCC1CCN(O)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CCCN1 | 165.214 | 36.1083 | 0.1897 | 3 | 1 | 21 | 57.61 |
CC1=NNS(=O)(=O)C1CN | CC1=NNS(=O)(=O)C1CN | true | CCC1C(C)CCC1(C)C | O=S1(=O)CC=NN1 | 163.202 | 38.0069 | -1.3774 | 4 | 2 | 19 | 84.55 |
CC1NC(=O)C2=C1SC=N2 | CC1NC(=O)c2ncsc21 | false | CC1CC(C)C2CCCC12 | O=C1NCc2scnc21 | 154.194 | 37.9952 | 0.9475 | 3 | 1 | 16 | 41.99 |
OC1CNS(=O)(=O)CC1=C | C=C1CS(=O)(=O)NCC1O | false | CC1CCC(C)(C)CC1C | C=C1CCNS(=O)(=O)C1 | 163.198 | 36.9363 | -1.1635 | 3 | 2 | 19 | 66.4 |
CCNC1=NN(O)C=C1Cl | CCNc1nn(O)cc1Cl | false | CCCC1CC(C)CC1C | c1cn[nH]c1 | 161.592 | 38.5852 | 1.2056 | 4 | 2 | 18 | 50.08 |
CC1CC1C1=NC(C)=NS1 | Cc1nsc(C2CC2C)n1 | false | CC1CCC(C2CC2C)C1 | c1nsc(C2CC2)n1 | 154.238 | 41.168 | 1.96992 | 3 | 0 | 20 | 25.78 |
CC1=C(N)C(O)=C(S1)C#C | C#Cc1sc(C)c(N)c1O | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 153.206 | 43.0682 | 1.32562 | 3 | 2 | 17 | 46.25 |
CON1CC(=C)N(N)C1=S | C=C1CN(OC)C(=S)N1N | false | CCC1CC(C)C(C)C1C | C=C1CNC(=S)N1 | 159.214 | 41.4794 | -0.1623 | 3 | 1 | 19 | 41.73 |
CCC1=CC=C(Cl)C(C)=C1 | CCc1ccc(Cl)c(C)c1 | false | CCC1CCC(C)C(C)C1 | c1ccccc1 | 154.64 | 45.567 | 3.21082 | 0 | 0 | 21 | 0 |
CC1=NC2=C(CON=C2)S1 | Cc1nc2c(s1)CON=C2 | false | CC1CC2CCCCC2C1 | C1=NOCc2scnc21 | 154.194 | 39.234 | 1.31562 | 4 | 0 | 16 | 34.48 |
O=S1(=O)CC2C=CC3C2C13 | O=S1(=O)CC2C=CC3C2C31 | false | CC1(C)CC2CCC3C2C31 | O=S1(=O)CC2C=CC3C2C31 | 156.206 | 37.1848 | 0.2154 | 2 | 0 | 18 | 34.14 |
CC1=C(SC(=C1)C#N)C=C | C=Cc1sc(C#N)cc1C | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 149.218 | 43.862 | 2.5712 | 2 | 0 | 17 | 23.79 |
CNN(C)C=NS(C)(=O)=O | CNN(C)C=NS(C)(=O)=O | true | CCC(C)CCC(C)(C)C | 165.218 | 40.1585 | -0.9595 | 3 | 1 | 21 | 61.77 | |
NCC(=C)C1=C(N)C=CS1 | C=C(CN)c1sccc1N | false | CCC(C)C1CCCC1C | c1ccsc1 | 154.238 | 46.8198 | 1.3022 | 3 | 2 | 20 | 52.04 |
CN=C1SC=CN1CC#N | CN=c1sccn1CC#N | false | CCCC1CCCC1CC | N=c1[nH]ccs1 | 153.21 | 39.409 | 0.60368 | 4 | 0 | 17 | 41.08 |
NCCC1=C(N)SC=C1Cl | NCCc1c(Cl)csc1N | false | CCCC1C(C)CCC1C | c1ccsc1 | 176.672 | 46.4998 | 1.4849 | 3 | 2 | 19 | 52.04 |
NC1=C(Cl)C=NN1CC=O | Nc1c(Cl)cnn1CC=O | false | CCCC1CCC(C)C1C | c1cn[nH]c1 | 159.576 | 37.7134 | 0.3176 | 4 | 1 | 16 | 60.91 |
N=CN1CC2=C(C1)C=NS2 | N=CN1Cc2cnsc2C1 | false | CCC1CC2CCCC2C1 | c1nsc2c1CNC2 | 153.21 | 40.1447 | 1.06577 | 3 | 1 | 17 | 39.98 |
CC1C2NC(=S)NC(=N)C12 | CC1C2NC(=S)NC(=N)C12 | true | CC1CC(C)C2C(C)C2C1 | N=C1NC(=S)NC2CC12 | 155.226 | 43.0381 | 0.07587 | 2 | 3 | 19 | 47.91 |
CNC1C2CC1S(=O)(=O)C2 | CNC1C2CC1S(=O)(=O)C2 | true | CCC1C2CC1C(C)(C)C2 | O=S1(=O)CC2CC1C2 | 161.226 | 38.5295 | -0.6087 | 3 | 1 | 21 | 46.17 |
O=C1CCS(=O)(=O)NC=C1 | O=C1C=CNS(=O)(=O)CC1 | false | CC1CCCC(C)(C)CC1 | O=C1C=CNS(=O)(=O)CC1 | 161.182 | 35.6865 | -0.6077 | 3 | 1 | 17 | 63.24 |
CC1=CN(C=C)S(=O)(=O)C1 | C=CN1C=C(C)CS1(=O)=O | false | CCC1CC(C)CC1(C)C | O=S1(=O)CC=CN1 | 159.21 | 39.5798 | 0.6791 | 2 | 0 | 19 | 37.38 |
CC(CNC(N)=S)N(C)C | CC(CNC(N)=S)N(C)C | true | CC(C)CCC(C)C(C)C | 161.274 | 47.9371 | -0.2303 | 2 | 2 | 25 | 41.29 | |
CC(=C)CC1=CNSC1=O | C=C(C)Cc1c[nH]sc1=O | false | CC(C)CC1CCCC1C | O=c1cc[nH]s1 | 155.222 | 43.4577 | 1.555 | 2 | 1 | 19 | 32.86 |
CC1CN(CS1(=O)=O)C=O | CC1CN(C=O)CS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CCNC1 | 163.198 | 36.0188 | -0.7808 | 3 | 0 | 19 | 54.45 |
NC1CC1C1CS(=O)(=O)O1 | NC1CC1C1CS(=O)(=O)O1 | true | CC1CC1C1CC(C)(C)C1 | O=S1(=O)CC(C2CC2)O1 | 163.198 | 34.7422 | -0.9378 | 4 | 1 | 19 | 69.39 |
NC1=C2CC(=O)N2C=C1Cl | Nc1c(Cl)cn2c1CC2=O | false | CC1CC2C(C)CC2C1C | O=C1Cc2cccn21 | 156.572 | 38.1849 | 0.92 | 3 | 1 | 15 | 48.02 |
OC1=CSC(C=C)=C1C=C | C=Cc1scc(O)c1C=C | false | CCC1CCC(C)C1CC | c1ccsc1 | 152.218 | 46.1658 | 2.7397 | 2 | 1 | 18 | 20.23 |
CCOCC1=NC(N)=CS1 | CCOCc1nc(N)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 158.226 | 41.8564 | 1.2618 | 4 | 1 | 20 | 48.14 |
CC(CC=O)NNC(N)=S | CC(CC=O)NNC(N)=S | true | CCCC(C)CCC(C)C | 161.23 | 43.1998 | -0.6983 | 3 | 3 | 21 | 67.15 | |
O=S1(=O)C=NC2=C1NC=C2 | O=S1(=O)C=Nc2cc[nH]c21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)C=Nc2cc[nH]c21 | 156.166 | 36.1305 | 0.4618 | 3 | 1 | 14 | 62.29 |
CC(C)C(=C)C1=CN=CS1 | C=C(c1cncs1)C(C)C | false | CC(C)C(C)C1CCCC1 | c1cscn1 | 153.25 | 45.986 | 2.8123 | 2 | 0 | 21 | 12.89 |
ON=CCS(=O)(=O)C1CN1 | O=S(=O)(CC=NO)C1CN1 | false | CCCCC(C)(C)C1CC1 | C1CN1 | 164.186 | 35.856 | -1.2095 | 5 | 2 | 18 | 88.67 |
CN1C(=S)NC(=N)C1(C)C | CN1C(=S)NC(=N)C1(C)C | true | CC1CC(C)C(C)(C)C1C | N=C1CNC(=S)N1 | 157.242 | 45.3024 | 0.56217 | 2 | 2 | 21 | 39.12 |
CC1=C(OC=C)SC(=N)N1 | C=COc1sc(=N)[nH]c1C | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 156.21 | 40.0864 | 1.38639 | 3 | 2 | 18 | 48.87 |
N=C1SN2CC(C#C)C2=N1 | C#CC1Cn2sc(=N)nc21 | false | CCC1CC2CC(C)CC12 | N=c1nc2n(s1)CC2 | 151.194 | 37.5327 | 0.15447 | 4 | 1 | 15 | 41.67 |
CC1C(N)C1NS(C)(=O)=O | CC1C(N)C1NS(C)(=O)=O | true | CC1C(C)C1CC(C)(C)C | C1CC1 | 164.23 | 38.9069 | -1.1188 | 3 | 2 | 22 | 72.19 |
CCN1SC(=NO)C(C)=C1 | CCn1cc(C)c(=NO)s1 | false | CCC1CC(C)C(CC)C1 | N=c1cc[nH]s1 | 158.226 | 40.0695 | 1.16782 | 4 | 1 | 20 | 37.52 |
NCC#CC1=C(Cl)C=NO1 | NCC#Cc1oncc1Cl | false | CCCCC1CCCC1C | c1cnoc1 | 156.572 | 37.4454 | 0.6382 | 3 | 1 | 15 | 52.05 |
CC(C)N1C(C)CNC1=S | CC(C)N1C(=S)NCC1C | false | CC(C)C1C(C)CCC1C | S=C1NCCN1 | 158.27 | 47.0377 | 0.9734 | 1 | 1 | 24 | 15.27 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.