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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1CC2C1CCS2(=O)=O | CC1CC2C1CCS2(=O)=O | true | CC1CC2C1CCC2(C)C | O=S1(=O)CCC2CCC21 | 160.238 | 39.4628 | 0.8295 | 2 | 0 | 22 | 34.14 |
CN1C2CC2N(C=C)C1=S | C=CN1C(=S)N(C)C2CC21 | false | CCC1C(C)C(C)C2CC12 | S=C1NC2CC2N1 | 154.238 | 44.59 | 0.8031 | 1 | 0 | 20 | 6.48 |
CNC1COC=CS1(=O)=O | CNC1COC=CS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)C=COCC1 | 163.198 | 36.8595 | -0.5519 | 4 | 1 | 19 | 55.4 |
NC1=NC(N)=C(CC=O)S1 | Nc1nc(N)c(CC=O)s1 | false | CCCC1CC(C)CC1C | c1cscn1 | 157.198 | 40.7068 | 0.0489 | 5 | 2 | 17 | 82 |
OC1=CC2=NNCCN2S1 | OC1=CC2=NNCCN2S1 | true | CC1CC2CCCCC2C1 | C1=CC2=NNCCN2S1 | 157.198 | 40.4465 | 0.2663 | 5 | 2 | 17 | 47.86 |
N=C1NC(=CS1)C1CCC1 | N=c1[nH]c(C2CCC2)cs1 | false | CC1CCC(C2CCC2)C1 | N=c1[nH]c(C2CCC2)cs1 | 154.238 | 41.1164 | 1.82317 | 2 | 2 | 20 | 39.64 |
CC(=O)S(=O)(=O)C#CC#C | C#CC#CS(=O)(=O)C(C)=O | false | CCCCC(C)(C)C(C)C | 156.162 | 36.2098 | -0.4582 | 3 | 0 | 14 | 51.21 | |
CCC1=CN(C)SC1=NN | CCc1cn(C)sc1=NN | false | CCC1CC(C)CC1CC | N=c1cc[nH]s1 | 157.242 | 42.4184 | 0.4234 | 4 | 1 | 21 | 43.31 |
C=CC1CS(=O)(=O)C1C#N | C=CC1CS(=O)(=O)C1C#N | true | CCC1CC(C)(C)C1CC | O=S1(=O)CCC1 | 157.194 | 36.8748 | 0.10918 | 3 | 0 | 17 | 57.93 |
CC1=C(Cl)C=C(N)OC1=N | Cc1c(Cl)cc(N)oc1=N | false | CC1CC(C)C(C)C(C)C1 | N=c1cccco1 | 158.588 | 38.7221 | 1.30309 | 3 | 2 | 17 | 63.01 |
NNC1=NSC2=C1C=CC2 | NNc1nsc2c1C=CC2 | false | CCC1CCC2CCCC12 | C1=Cc2cnsc2C1 | 153.21 | 42.6621 | 0.998 | 4 | 2 | 17 | 50.94 |
CC(=O)C#CS(=O)(=O)C#C | C#CS(=O)(=O)C#CC(C)=O | false | CCC(C)(C)CCC(C)C | 156.162 | 36.2098 | -0.4582 | 3 | 0 | 14 | 51.21 | |
CC(=O)OCS(=O)(=O)C#C | C#CS(=O)(=O)COC(C)=O | false | CCC(C)(C)CCC(C)C | 162.166 | 34.3858 | -0.4875 | 4 | 0 | 16 | 60.44 | |
CN1SC2=C(CCO2)C1=O | Cn1sc2c(c1=O)CCO2 | false | CC1CC2CCCC2C1C | O=c1[nH]sc2c1CCO2 | 157.194 | 38.759 | 0.3817 | 4 | 0 | 17 | 31.23 |
C=CCN=C1CNC(=S)N1 | C=CCN=C1CNC(=S)N1 | true | CCCCC1CCC(C)C1 | N=C1CNC(=S)N1 | 155.226 | 46.2354 | 0.0486 | 2 | 2 | 19 | 36.42 |
NC1C(=O)OC2=CSC=C12 | NC1C(=O)Oc2cscc21 | false | CC1CC2CCCC2C1C | O=C1Cc2cscc2O1 | 155.178 | 36.8824 | 0.6669 | 4 | 1 | 15 | 52.32 |
CC1=C(N=C(S1)C=C)C#C | C#Cc1nc(C=C)sc1C | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 149.218 | 44.877 | 2.07582 | 2 | 0 | 17 | 12.89 |
CNC1=C2C=CSC2=CS1 | CNc1scc2sccc12 | false | CCC1CCC2CCCC12 | c1cc2cscc2s1 | 169.274 | 49.2487 | 3.0045 | 3 | 1 | 17 | 12.03 |
CC1=CN2SC=CC2=C1O | Cc1cn2sccc2c1O | false | CC1CC2CCCC2C1C | c1cc2ccsn2c1 | 153.206 | 41.6758 | 2.01482 | 3 | 1 | 17 | 24.64 |
CCC1=NSC2=C1NC=N2 | CCc1nsc2nc[nH]c12 | false | CCC1CCC2CCCC12 | c1nc2sncc2[nH]1 | 153.21 | 41.1437 | 1.5818 | 3 | 1 | 17 | 41.57 |
CC#CCC1CN1C(N)=S | CC#CCC1CN1C(N)=S | true | CCCCC1CC1C(C)C | C1CN1 | 154.238 | 45.3464 | 0.3276 | 1 | 1 | 20 | 29.03 |
NC(=CC#N)S(=O)(=O)C=C | C=CS(=O)(=O)C(N)=CC#N | false | CCCC(C)C(C)(C)CC | 158.182 | 37.0002 | -0.13162 | 4 | 1 | 16 | 83.95 | |
NCCOCCNC(N)=S | NCCOCCNC(N)=S | true | CCCCCCCC(C)C | 163.246 | 44.6615 | -1.2051 | 3 | 3 | 23 | 73.3 | |
CCNN1SC=C(N)C1=O | CCNn1scc(N)c1=O | false | CCCC1CCC(C)C1C | O=c1ccs[nH]1 | 159.214 | 42.8931 | 0.0554 | 5 | 2 | 19 | 60.05 |
CC1C=CC(C#C)S1(=O)=O | C#CC1C=CC(C)S1(=O)=O | false | CCC1CCC(C)C1(C)C | O=S1(=O)CC=CC1 | 156.206 | 40.1428 | 0.3613 | 2 | 0 | 18 | 34.14 |
CN(C)N=CC1=CSC=C1 | CN(C)N=Cc1ccsc1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 154.238 | 45.6 | 1.6436 | 3 | 0 | 20 | 15.6 |
CC1CC=CC2=C1N=NS2 | CC1CC=Cc2snnc21 | false | CC1CCCC2CCCC12 | C1=Cc2snnc2CC1 | 152.222 | 41.975 | 2.0585 | 3 | 0 | 18 | 25.78 |
O=C1NC2=C(CCC2=O)S1 | O=C1CCc2sc(=O)[nH]c21 | false | CC1CC2CCC(C)C2C1 | O=C1CCc2sc(=O)[nH]c21 | 155.178 | 37.5912 | 0.5653 | 3 | 1 | 15 | 49.93 |
C=C1NC(=O)C2=C1SN=C2 | C=C1NC(=O)c2cnsc21 | false | CC1CC(C)C2CCCC12 | C=C1NC(=O)c2cnsc21 | 152.178 | 38.6142 | 0.8572 | 3 | 1 | 14 | 41.99 |
CCOC1=CC(=O)N(C)S1 | CCOc1cc(=O)n(C)s1 | false | CCCC1CC(C)C(C)C1 | O=c1ccs[nH]1 | 159.21 | 40.729 | 0.8455 | 4 | 0 | 19 | 31.23 |
O=S1(=O)CC2OC2(C1)C#N | N#CC12CS(=O)(=O)CC1O2 | false | CCC12CC1CC(C)(C)C2 | O=S1(=O)CC2OC2C1 | 159.166 | 31.8708 | -0.92402 | 4 | 0 | 15 | 70.46 |
O=S1(=O)NCC2CCC=C12 | O=S1(=O)NCC2CCC=C21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NCC2CCC=C21 | 159.21 | 37.7295 | 0.2133 | 2 | 1 | 19 | 46.17 |
NC1=CC2=C(S1)C(O)C=C2 | Nc1cc2c(s1)C(O)C=C2 | false | CC1CC2CCC(C)C2C1 | C1=Cc2ccsc2C1 | 153.206 | 42.7252 | 1.3905 | 3 | 2 | 17 | 46.25 |
CNS(=O)(=O)NC=CC=O | CNS(=O)(=O)NC=CC=O | true | CCCCCC(C)(C)CC | 164.186 | 36.3192 | -1.2472 | 3 | 2 | 18 | 75.27 | |
CC1=C(C=CS1)C(O)C#N | Cc1sccc1C(O)C#N | false | CCC(C)C1CCCC1C | c1ccsc1 | 153.206 | 39.6288 | 1.6135 | 3 | 1 | 17 | 44.02 |
NC1=C(COC=C)N=CS1 | C=COCc1ncsc1N | false | CCCCC1CCCC1C | c1cscn1 | 156.21 | 41.5124 | 1.3854 | 4 | 1 | 18 | 48.14 |
CC1=CSC(OC2CC2)=N1 | Cc1csc(OC2CC2)n1 | false | CC1CCC(CC2CC2)C1 | c1csc(OC2CC2)n1 | 155.222 | 40.501 | 1.99272 | 3 | 0 | 19 | 22.12 |
CC1=NN(N)C(C#C)=C1Cl | C#Cc1c(Cl)c(C)nn1N | false | CCC1C(C)CC(C)C1C | c1cn[nH]c1 | 155.588 | 40.0594 | 0.54002 | 3 | 1 | 16 | 43.84 |
CCCOC1=C(Cl)C=CS1 | CCCOc1sccc1Cl | false | CCCCC1CCCC1C | c1ccsc1 | 176.668 | 45.115 | 3.1903 | 2 | 0 | 19 | 9.23 |
CC(=C)C1=NC(C=O)=NS1 | C=C(C)c1nc(C=O)ns1 | false | CCC1CCC(C(C)C)C1 | c1ncsn1 | 154.194 | 40.0045 | 1.3837 | 4 | 0 | 16 | 42.85 |
C=C1C=CC(C#C)S1(=O)=O | C#CC1C=CC(=C)S1(=O)=O | false | CCC1CCC(C)C1(C)C | C=C1C=CCS1(=O)=O | 154.19 | 39.8208 | 0.4865 | 2 | 0 | 16 | 34.14 |
CCS(=O)(=O)C(C)(O)C=O | CCS(=O)(=O)C(C)(O)C=O | true | CCC(C)(C)C(C)(C)CC | 166.198 | 36.1486 | -0.6715 | 4 | 1 | 20 | 71.44 | |
CC(CN)C1=NC(N)=CS1 | CC(CN)c1nc(N)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 157.242 | 43.9958 | 0.7875 | 4 | 2 | 21 | 64.93 |
OC1=COC2=C(Cl)C=CN12 | Oc1coc2c(Cl)ccn12 | false | CC1CCC2C(C)CCC12 | c1cc2occn2c1 | 157.556 | 36.3378 | 1.8913 | 3 | 1 | 14 | 37.78 |
NC(=CC#N)C1=CN=NS1 | N#CC=C(N)c1cnns1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 152.182 | 37.6864 | 0.36128 | 5 | 1 | 14 | 75.59 |
NC1C(=CNS1(=O)=O)C#C | C#CC1=CNS(=O)(=O)C1N | false | CCC1CCC(C)(C)C1C | O=S1(=O)CC=CN1 | 158.182 | 36.9469 | -1.2787 | 3 | 2 | 16 | 72.19 |
NC1CCOS(=O)(=O)C=C1 | NC1C=CS(=O)(=O)OCC1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)C=CCCCO1 | 163.198 | 36.6042 | -0.4225 | 4 | 1 | 19 | 69.39 |
CN1CC2(C)CN2C(=S)N1 | CN1CC2(C)CN2C(=S)N1 | true | CC1CC(C)C2CC2(C)C1 | S=C1NNCC2CN12 | 157.242 | 43.4747 | -0.2044 | 2 | 1 | 21 | 18.28 |
C1CN1C=NC1=CSC=C1 | C(=Nc1ccsc1)N1CC1 | false | C1CCC(CCC2CC2)C1 | C(=Nc1ccsc1)N1CC1 | 152.222 | 44.044 | 1.7235 | 2 | 0 | 18 | 15.37 |
CC1=NN2CCC2S1(=O)=O | CC1=NN2CCC2S1(=O)=O | true | CC1CC2CCC2C1(C)C | O=S1(=O)C=NN2CCC21 | 160.198 | 37.1398 | -0.22 | 4 | 0 | 18 | 49.74 |
CNCS(=O)(=O)C(C)C#N | CNCS(=O)(=O)C(C)C#N | true | CCCC(C)(C)C(C)CC | 162.214 | 37.9215 | -0.50982 | 4 | 1 | 20 | 69.96 | |
CC(C)(CS(C)(=O)=O)C#N | CC(C)(C#N)CS(C)(=O)=O | false | CCC(C)(C)CC(C)(C)C | 161.226 | 39.1048 | 0.58078 | 3 | 0 | 21 | 57.93 | |
NC1CN2NC(=O)C(Cl)=C12 | NC1Cn2[nH]c(=O)c(Cl)c21 | false | CC1CC2CC(C)C2C1C | O=c1cc2n([nH]1)CC2 | 159.576 | 36.9911 | -0.1568 | 3 | 2 | 16 | 63.81 |
CC(O)CS(=O)(=O)N(C)N | CC(O)CS(=O)(=O)N(C)N | true | CC(C)CC(C)(C)C(C)C | 168.218 | 37.418 | -1.4975 | 4 | 2 | 22 | 83.63 | |
CC=NN1N=CC(Cl)=C1C | CC=Nn1ncc(Cl)c1C | false | CCCC1CCC(C)C1C | c1cn[nH]c1 | 157.604 | 41.538 | 1.69872 | 3 | 0 | 18 | 30.18 |
CC1=NC=C(OC2CC2)S1 | Cc1ncc(OC2CC2)s1 | false | CC1CCC(CC2CC2)C1 | c1ncc(OC2CC2)s1 | 155.222 | 40.501 | 1.99272 | 3 | 0 | 19 | 22.12 |
COC(=O)CC1=CSN=C1 | COC(=O)Cc1cnsc1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 157.194 | 37.834 | 0.8586 | 4 | 0 | 17 | 39.19 |
CCN1NC(=O)CNC1=S | CCN1NC(=O)CNC1=S | true | CCC1CC(C)CCC1C | O=C1CNC(=S)NN1 | 159.214 | 41.1234 | -0.7724 | 2 | 2 | 19 | 44.37 |
CC1COC2=C1SC=C2Cl | CC1COc2c(Cl)csc21 | false | CC1CCC2C(C)CCC12 | c1cc2c(s1)CCO2 | 174.652 | 43.239 | 2.8974 | 2 | 0 | 17 | 9.23 |
NC(CCO)C1=NC=CS1 | NC(CCO)c1nccs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 158.226 | 40.7452 | 0.5253 | 4 | 2 | 20 | 59.14 |
O=CC1=C2C=NSN2C=N1 | O=Cc1ncn2sncc12 | false | CCC1CCC2CCCC12 | c1ncn2sncc12 | 153.166 | 36.2515 | 0.6033 | 5 | 0 | 13 | 47.26 |
C#CC1CNC2=C1SC=N2 | C#CC1CNc2ncsc21 | false | CCC1CCC2CCCC12 | c1nc2c(s1)CCN2 | 150.206 | 42.1777 | 1.2854 | 3 | 1 | 16 | 24.92 |
O=S1(=O)CC2=C(C1)C=CN2 | O=S1(=O)Cc2cc[nH]c2C1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)Cc2cc[nH]c2C1 | 157.194 | 37.1205 | 0.4431 | 2 | 1 | 17 | 49.93 |
CC1=C(Cl)C(C)=C(S1)C#N | Cc1sc(C#N)c(C)c1Cl | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 171.652 | 43.518 | 2.89002 | 2 | 0 | 16 | 23.79 |
CC1=C(Cl)C(C=C)=CN1O | C=Cc1cn(O)c(C)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 157.6 | 41.4545 | 2.33022 | 2 | 1 | 18 | 25.16 |
CC1=NC(COC=C)=NS1 | C=COCc1nsc(C)n1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 156.21 | 39.632 | 1.50662 | 4 | 0 | 18 | 35.01 |
CC(N)C1=NN(C)C=C1Cl | CC(N)c1nn(C)cc1Cl | false | CC1CC(C)C(C(C)C)C1 | c1cn[nH]c1 | 159.62 | 40.8204 | 1.0932 | 3 | 1 | 20 | 43.84 |
CNC(C)C1=C(Cl)C=NS1 | CNC(C)c1sncc1Cl | false | CCC(C)C1CCCC1C | c1cnsc1 | 176.672 | 44.5987 | 2.0769 | 3 | 1 | 19 | 24.92 |
CNCCC(O)S(N)(=O)=O | CNCCC(O)S(N)(=O)=O | true | CCCCC(C)C(C)(C)C | 168.218 | 37.6577 | -1.7972 | 4 | 3 | 22 | 92.42 | |
C=C(CC=O)S(=O)(=O)C#C | C#CS(=O)(=O)C(=C)CC=O | false | CCCC(C)C(C)(C)CC | 158.178 | 37.5738 | 0.0946 | 3 | 0 | 16 | 51.21 | |
CN(C)C1CCNS1(=O)=O | CN(C)C1CCNS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)CCCN1 | 164.23 | 39.0145 | -0.8028 | 3 | 1 | 22 | 49.41 |
CC1=CC=C(N)C(N)=C1Cl | Cc1ccc(N)c(N)c1Cl | false | CC1CCC(C)C(C)C1C | c1ccccc1 | 156.616 | 45.0138 | 1.81282 | 2 | 2 | 19 | 52.04 |
NC(=CS(=O)(=O)C=O)C#C | C#CC(N)=CS(=O)(=O)C=O | false | CCC(C)CC(C)(C)CC | 159.166 | 36.7737 | -0.9753 | 4 | 1 | 15 | 77.23 | |
CC1N(C)C=NCS1(=O)=O | CC1N(C)C=NCS1(=O)=O | true | CC1CCCC(C)(C)C1C | O=S1(=O)CN=CNC1 | 162.214 | 39.5038 | -0.3216 | 4 | 0 | 20 | 49.74 |
CCC1=NC(NC)=C(N)S1 | CCc1nc(NC)c(N)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 157.242 | 45.4511 | 1.3294 | 4 | 2 | 21 | 50.94 |
CCN1C=C(Cl)C(CN)=N1 | CCn1cc(Cl)c(CN)n1 | false | CCC1CC(C)C(CC)C1 | c1cn[nH]c1 | 159.62 | 40.8024 | 1.0151 | 3 | 1 | 20 | 43.84 |
O=S1(=O)NCCNCCO1 | O=S1(=O)NCCNCCO1 | true | CC1(C)CCCCCCC1 | O=S1(=O)NCCNCCO1 | 166.202 | 35.7442 | -1.5594 | 4 | 2 | 20 | 67.43 |
OCC1=NNC2=CSC=C12 | OCc1n[nH]c2cscc12 | false | CCC1CCC2CCCC12 | c1n[nH]c2cscc12 | 154.194 | 39.8935 | 1.1167 | 3 | 2 | 16 | 48.91 |
CC(OS(C)(=O)=O)=NN=C | C=NN=C(C)OS(C)(=O)=O | false | CCCC(C)CC(C)(C)C | 164.186 | 38.5868 | -0.0034 | 5 | 0 | 18 | 68.09 | |
ClC1=COC2=C1C(=N)N=C2 | N=C1N=Cc2occ(Cl)c21 | false | CC1CCC2CCC(C)C12 | N=C1N=Cc2occc21 | 154.556 | 38.1407 | 1.69087 | 2 | 1 | 13 | 49.35 |
CCC(=O)C1=CC(C)=NS1 | CCC(=O)c1cc(C)ns1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 155.222 | 41.4725 | 2.04422 | 3 | 0 | 19 | 29.96 |
CC1=C2C=C(N)SC2=NO1 | Cc1onc2sc(N)cc12 | false | CC1CC2CCC(C)C2C1 | c1cc2conc2s1 | 154.194 | 41.0354 | 1.77992 | 4 | 1 | 16 | 52.05 |
CC1CC2CS(=O)(=O)N2O1 | CC1CC2CS(=O)(=O)N2O1 | true | CC1CC2CC(C)(C)C2C1 | O=S1(=O)CC2CCON21 | 163.198 | 34.5778 | -0.2758 | 3 | 0 | 19 | 46.61 |
CN1CC(=O)CNC(=S)N1 | CN1CC(=O)CNC(=S)N1 | true | CC1CCC(C)CC(C)C1 | O=C1CNNC(=S)NC1 | 159.214 | 41.3734 | -1.12 | 3 | 2 | 19 | 44.37 |
CC1=NC(CCO)=C(C)S1 | Cc1nc(CCO)c(C)s1 | false | CCCC1CC(C)CC1C | c1cscn1 | 157.238 | 42.3778 | 1.29474 | 3 | 1 | 21 | 33.12 |
CN=C1SNC=C1C(C)N | CN=c1s[nH]cc1C(C)N | false | CCC1CCCC1C(C)C | N=c1cc[nH]s1 | 157.242 | 42.7591 | 0.6264 | 3 | 2 | 21 | 54.17 |
C=CCONC1=NSC=C1 | C=CCONc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 156.21 | 41.8857 | 1.6726 | 4 | 1 | 18 | 34.15 |
CC(C)C1=C2NCC2=NS1 | CC(C)c1snc2c1NC2 | false | CC(C)C1CCC2CCC21 | c1snc2c1NC2 | 154.238 | 43.5297 | 2.192 | 3 | 1 | 20 | 24.92 |
CN=C1N=C(C)NS1(=O)=O | CN=C1N=C(C)NS1(=O)=O | true | CCC1CC(C)CC1(C)C | N=C1N=CNS1(=O)=O | 161.186 | 38.5235 | -0.6764 | 3 | 1 | 17 | 70.89 |
NC(=S)N1C(=C)OCC1=N | C=C1OCC(=N)N1C(N)=S | false | CC(C)C1C(C)CCC1C | C=C1NC(=N)CO1 | 157.198 | 41.4431 | 0.01067 | 3 | 2 | 17 | 62.34 |
CC1=C(SC=C1N)C(O)=O | Cc1c(N)csc1C(=O)O | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 157.194 | 40.4277 | 1.33692 | 3 | 2 | 17 | 63.32 |
O=S1(=O)NC2CCN=C2N1 | O=S1(=O)NC2=NCCC2N1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)NC2=NCCC2N1 | 161.186 | 35.8982 | -1.4052 | 3 | 2 | 17 | 70.56 |
CCC1=CSC(C=NO)=C1 | CCc1csc(C=NO)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 155.222 | 43.0775 | 2.1186 | 3 | 1 | 19 | 32.59 |
ClC1=CN2C(=N)NOC2=C1 | N=c1[nH]oc2cc(Cl)cn12 | false | CC1CC2CCC(C)C2C1 | N=c1[nH]oc2cccn12 | 157.56 | 34.8784 | 0.99327 | 3 | 2 | 14 | 57.19 |
NS(=O)(=O)C1(CO)CCC1 | NS(=O)(=O)C1(CO)CCC1 | true | CCC1(C(C)(C)C)CCC1 | C1CCC1 | 165.214 | 36.775 | -0.8101 | 3 | 2 | 21 | 80.39 |
OCC12CC(C1)S(=O)(=O)C2 | O=S1(=O)CC2(CO)CC1C2 | false | CCC12CC(C1)C(C)(C)C2 | O=S1(=O)CC2CC1C2 | 162.21 | 36.3276 | -0.4441 | 3 | 1 | 20 | 54.37 |
CC(C)=CC1=NC(N)=NS1 | CC(C)=Cc1nc(N)ns1 | false | CC(C)CC1CCC(C)C1 | c1ncsn1 | 155.226 | 43.6464 | 1.5435 | 4 | 1 | 19 | 51.8 |
NC1=C2C=CC(=O)C2=CS1 | Nc1scc2c1C=CC2=O | false | CC1CCC2C(C)CCC12 | O=C1C=Cc2cscc21 | 151.19 | 42.0959 | 1.5398 | 3 | 1 | 15 | 43.09 |
ON=C1SN(C=C1)C1CC1 | ON=c1ccn(C2CC2)s1 | false | CCC1CCC(C2CC2)C1 | N=c1ccn(C2CC2)s1 | 156.21 | 37.9295 | 1.1744 | 4 | 1 | 18 | 37.52 |
CN1CC2=NSC(C#N)=C12 | CN1Cc2nsc(C#N)c21 | false | CCC1CCC2CC(C)C12 | c1snc2c1NC2 | 151.194 | 38.936 | 0.96458 | 4 | 0 | 15 | 39.92 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.