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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NN=C1SN(C=C)C=C1Cl | C=Cn1cc(Cl)c(=NN)s1 | false | CCC1CC(C)C(CC)C1 | N=c1cc[nH]s1 | 175.644 | 43.4564 | 1.0779 | 4 | 1 | 16 | 43.31 |
NC1CCOS(=O)(=O)C1=C | C=C1C(N)CCOS1(=O)=O | false | CC1CCCC(C)(C)C1C | C=C1CCCOS1(=O)=O | 163.198 | 36.6042 | -0.4225 | 4 | 1 | 19 | 69.39 |
COC=CC1=C(N)SN=N1 | COC=Cc1nnsc1N | false | CCCCC1CCCC1C | c1csnn1 | 157.198 | 40.3644 | 0.7374 | 5 | 1 | 17 | 61.03 |
CON1C(N)=CSC1=NC | CN=c1scc(N)n1OC | false | CCC1CCC(C)C1CC | N=c1[nH]ccs1 | 159.214 | 40.7124 | -0.2793 | 5 | 1 | 19 | 52.54 |
CN(C)C1CC2=CSN=C12 | CN(C)C1Cc2csnc21 | false | CC(C)C1CC2CCCC21 | c1snc2c1CC2 | 154.238 | 42.246 | 1.3019 | 3 | 0 | 20 | 16.13 |
CC(CN)(CO)NC(N)=S | CC(CN)(CO)NC(N)=S | true | CCC(C)(CC)CC(C)C | 163.246 | 44.4663 | -1.4707 | 3 | 4 | 23 | 84.3 | |
NCC(=N)N1C=CC(Cl)=C1 | N=C(CN)n1ccc(Cl)c1 | false | CCC(C)C1CCC(C)C1 | c1cc[nH]c1 | 157.604 | 41.6211 | 0.92557 | 3 | 2 | 18 | 54.8 |
OC1=C2OCC(=C)C2=NS1 | C=C1COc2c1nsc2O | false | CC1CCC2C(C)CCC12 | C=C1COc2csnc21 | 155.178 | 38.3078 | 1.2543 | 4 | 1 | 15 | 42.35 |
OC1=CC2=C(C1)NC=C2Cl | OC1=Cc2c(Cl)c[nH]c2C1 | false | CC1CC2CCC(C)C2C1 | C1=Cc2cc[nH]c2C1 | 155.584 | 40.1125 | 2.1231 | 1 | 2 | 16 | 36.02 |
COCC1=CS(=O)(=O)CC1 | COCC1=CS(=O)(=O)CC1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)C=CCC1 | 162.21 | 38.3628 | 0.3352 | 3 | 0 | 20 | 43.37 |
CC1=C(CC=C)OC(=O)S1 | C=CCc1oc(=O)sc1C | false | CCCC1CC(C)CC1C | O=c1occs1 | 156.206 | 41.493 | 1.73822 | 3 | 0 | 18 | 30.21 |
NC1=NSC=C1NCCO | Nc1nscc1NCCO | false | CCCCC1CCCC1C | c1cnsc1 | 159.214 | 42.1019 | 0.1295 | 5 | 3 | 19 | 71.17 |
NC1=C(O)OC2=C1C=CS2 | Nc1c(O)oc2sccc12 | false | CC1CC2CCCC2C1C | c1cc2ccsc2o1 | 155.178 | 40.1682 | 1.7821 | 4 | 2 | 15 | 59.39 |
CNC1=CC(=O)OC=C1Cl | CNc1cc(=O)occ1Cl | false | CCC1CC(C)CCC1C | O=c1cccco1 | 159.572 | 39.5347 | 1.3349 | 3 | 1 | 16 | 42.24 |
C=C1CC(=C)C2=C1SC=C2 | C=C1CC(=C)c2sccc21 | false | CC1CC(C)C2CCCC12 | C=C1CC(=C)c2sccc21 | 148.23 | 47.004 | 3.1782 | 1 | 0 | 18 | 0 |
NC1=C(Cl)C2=C(NCC2)S1 | Nc1sc2c(c1Cl)CCN2 | false | CC1CC2CCCC2C1C | c1cc2c(s1)NCC2 | 174.656 | 45.9351 | 1.9517 | 3 | 2 | 17 | 38.05 |
O=C(CS(=O)(=O)C#C)C#C | C#CC(=O)CS(=O)(=O)C#C | false | CCC(C)CC(C)(C)CC | 156.162 | 36.4598 | -0.8058 | 3 | 0 | 14 | 51.21 | |
C=CC1=CCS(=O)(=O)NC1 | C=CC1=CCS(=O)(=O)NC1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)CC=CCN1 | 159.21 | 40.0695 | 0.0318 | 2 | 1 | 19 | 46.17 |
C=C1CNC2=C1NC(=O)S2 | C=C1CNc2sc(=O)[nH]c21 | false | CC1CC2CCC(C)C2C1 | C=C1CNc2sc(=O)[nH]c21 | 154.194 | 42.4634 | 0.8751 | 3 | 2 | 16 | 44.89 |
O=S1(=O)NCCC2CN2N1 | O=S1(=O)NCCC2CN2N1 | true | CC1(C)CCCC2CC2C1 | O=S1(=O)NCCC2CN2N1 | 163.202 | 35.1692 | -1.5867 | 3 | 2 | 19 | 61.21 |
O1C=NC(=N1)C1=CSC=N1 | c1nc(-c2cscn2)no1 | false | C1CCC(C2CCCC2)C1 | c1nc(-c2cscn2)no1 | 153.166 | 35.406 | 1.1931 | 5 | 0 | 13 | 51.81 |
ClC1=CON=C1C(=C)C=O | C=C(C=O)c1nocc1Cl | false | CCC(C)C1CCCC1C | c1cnoc1 | 157.556 | 36.611 | 1.5401 | 3 | 0 | 14 | 43.1 |
OCC(O)CC1=CSC=C1 | OCC(O)Cc1ccsc1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 158.222 | 41.1156 | 0.6438 | 3 | 2 | 20 | 40.46 |
O=C1CCC1C1=CSN=N1 | O=C1CCC1c1csnn1 | false | CC1CCC1C1CCCC1 | O=C1CCC1c1csnn1 | 154.194 | 36.891 | 0.9846 | 4 | 0 | 16 | 42.85 |
CC(C)ON1C=NSC1=N | CC(C)On1cnsc1=N | false | CC(C)CC1CCCC1C | N=c1[nH]cns1 | 159.214 | 37.6747 | 0.26107 | 5 | 1 | 19 | 50.9 |
CC1=NSC2=C1CCC2=O | Cc1nsc2c1CCC2=O | false | CC1CCC2C(C)CCC12 | O=C1CCc2cnsc21 | 153.206 | 39.5025 | 1.58042 | 3 | 0 | 17 | 29.96 |
CCC(NC(N)=S)=C(C)C | CCC(NC(N)=S)=C(C)C | true | CCC(CC(C)C)C(C)C | 158.27 | 48.5861 | 1.5235 | 1 | 2 | 24 | 38.05 | |
CCN(C)C(=S)N(C)C=C | C=CN(C)C(=S)N(C)CC | false | CCC(C)C(C)C(C)CC | 158.27 | 48.862 | 1.2983 | 1 | 0 | 24 | 6.48 | |
ClC1=CNC(=C1)C(=O)C=C | C=CC(=O)c1cc(Cl)c[nH]1 | false | CCC(C)C1CCC(C)C1 | c1cc[nH]c1 | 155.584 | 40.3302 | 2.0368 | 1 | 1 | 16 | 32.86 |
CC(=CN)S(=O)(=O)CC#C | C#CCS(=O)(=O)C(C)=CN | false | CCCC(C)(C)C(C)CC | 159.21 | 40.5642 | -0.1456 | 3 | 1 | 19 | 60.16 | |
CC(N)C1=CC(Cl)=C(O)N1 | CC(N)c1cc(Cl)c(O)[nH]1 | false | CC(C)C1CC(C)C(C)C1 | c1cc[nH]c1 | 160.604 | 40.0699 | 1.3934 | 2 | 3 | 19 | 62.04 |
CC(C)(C)CC1=NSC=N1 | CC(C)(C)Cc1ncsn1 | false | CC(C)(C)CC1CCCC1 | c1ncsn1 | 156.254 | 43.068 | 2.1267 | 3 | 0 | 22 | 25.78 |
CC1=CC(NC(N)=S)=NC1 | CC1=CC(NC(N)=S)=NC1 | true | CC(C)CC1CCC(C)C1 | C1=CCN=C1 | 155.226 | 45.9801 | 0.178 | 2 | 2 | 19 | 50.41 |
CCN=C1N=C(C)SN1C | CCN=c1nc(C)sn1C | false | CCCC1CC(C)CC1C | N=c1ncs[nH]1 | 157.242 | 41.926 | 0.71062 | 4 | 0 | 21 | 30.18 |
CC(=O)C1=C(C)C(C)=CS1 | CC(=O)c1scc(C)c1C | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 154.234 | 43.7975 | 2.56754 | 2 | 0 | 20 | 17.07 |
CN=C(C)NOS(C)(=O)=O | CN=C(C)NOS(C)(=O)=O | true | CCC(C)CCC(C)(C)C | 166.202 | 38.0975 | -0.4846 | 4 | 1 | 20 | 67.76 | |
OC=C1COC2=C1C=CS2 | OC=C1COc2sccc21 | false | CCC1CCC2CCCC12 | C=C1COc2sccc21 | 154.19 | 40.4198 | 2.0394 | 3 | 1 | 16 | 29.46 |
CC1=C2NC(=O)NC2=CS1 | Cc1scc2[nH]c(=O)[nH]c12 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2cscc2[nH]1 | 154.194 | 41.5334 | 1.22612 | 2 | 2 | 16 | 48.65 |
NC1=C(O)N2C=CSC2=N1 | Nc1nc2sccn2c1O | false | CC1CC2CCCC2C1C | c1cn2ccsc2n1 | 155.182 | 39.1462 | 0.6836 | 5 | 2 | 15 | 63.55 |
CC(C1CO1)S(=O)(=O)C=O | CC(C1CO1)S(=O)(=O)C=O | true | CCC(C)(C)C(C)C1CC1 | C1CO1 | 164.182 | 34.8723 | -0.6213 | 4 | 0 | 18 | 63.74 |
O=S1(=O)OCCN1CC#C | C#CCN1CCOS1(=O)=O | false | CCCC1CCCC1(C)C | O=S1(=O)NCCO1 | 161.182 | 35.2778 | -0.8034 | 3 | 0 | 17 | 46.61 |
CNC1=C(C=CS1)N(C)C | CNc1sccc1N(C)C | false | CCC1CCCC1C(C)C | c1ccsc1 | 156.254 | 48.1927 | 1.8558 | 3 | 1 | 22 | 15.27 |
O=S1(=O)C=CC2=NN=CC12 | O=S1(=O)C=CC2=NN=CC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)C=CC2=NN=CC21 | 156.166 | 37.7748 | -0.2625 | 4 | 0 | 14 | 58.86 |
CNCC1=C(O)SC=C1O | CNCc1c(O)csc1O | false | CCCC1C(C)CCC1C | c1ccsc1 | 159.21 | 40.4123 | 0.8787 | 4 | 3 | 19 | 52.49 |
O=C1CNC1C1=CSC=C1 | O=C1CNC1c1ccsc1 | false | CC1CCC1C1CCCC1 | O=C1CNC1c1ccsc1 | 153.206 | 40.0697 | 0.9615 | 3 | 1 | 17 | 29.1 |
CN(CC=O)CS(C)(=O)=O | CN(CC=O)CS(C)(=O)=O | true | CCCC(C)CC(C)(C)C | 165.214 | 38.4048 | -0.8808 | 4 | 0 | 21 | 54.45 | |
NC(=S)N1CCC(=C)C1=C | C=C1CCN(C(N)=S)C1=C | false | CC(C)C1CCC(C)C1C | C=C1CCNC1=C | 154.238 | 46.3884 | 1.0056 | 1 | 1 | 20 | 29.26 |
CCC1=C(O)N(C)C(=N)S1 | CCc1sc(=N)n(C)c1O | false | CCC1CC(C)C(C)C1C | N=c1[nH]ccs1 | 158.226 | 40.1875 | 0.83407 | 4 | 2 | 20 | 49.01 |
CC1=CC2=C(OC1)SC=C2 | CC1=Cc2ccsc2OC1 | false | CC1CCC2CCCC2C1 | C1=Cc2ccsc2OC1 | 152.218 | 43.465 | 2.5438 | 2 | 0 | 18 | 9.23 |
CCC1=COS(=O)(=O)C1O | CCC1=COS(=O)(=O)C1O | true | CCC1CCC(C)(C)C1C | O=S1(=O)CC=CO1 | 164.182 | 34.3856 | -0.0413 | 4 | 1 | 18 | 63.6 |
NC1=CC(Cl)=C(Cl)C=C1N | Nc1cc(Cl)c(Cl)cc1N | false | CC1CC(C)C(C)CC1C | c1ccccc1 | 177.034 | 45.2868 | 2.1578 | 2 | 2 | 16 | 52.04 |
O=C1CS(=O)(=O)NC=CN1 | O=C1CS(=O)(=O)NC=CN1 | true | CC1CCCCC(C)(C)C1 | O=C1CS(=O)(=O)NC=CN1 | 162.17 | 34.2052 | -1.4932 | 3 | 2 | 16 | 75.27 |
O=S1(=O)CC2C3OC3CN12 | O=S1(=O)CC2C3OC3CN21 | false | CC1(C)CC2C3CC3CC21 | O=S1(=O)CC2C3OC3CN21 | 161.182 | 32.9418 | -1.2186 | 3 | 0 | 17 | 49.91 |
CN1C(C=C)C(=N)NC1=S | C=CC1C(=N)NC(=S)N1C | false | CCC1C(C)CC(C)C1C | N=C1CNC(=S)N1 | 155.226 | 45.2084 | 0.33817 | 2 | 2 | 19 | 39.12 |
ClC1=CSC=C1NCC#N | N#CCNc1cscc1Cl | false | CCCCC1CCCC1C | c1ccsc1 | 172.64 | 43.4317 | 2.33698 | 3 | 1 | 15 | 35.82 |
CCOCC1=CNC=C1Cl | CCOCc1c[nH]cc1Cl | false | CCCCC1CCCC1C | c1cc[nH]c1 | 159.616 | 41.1327 | 2.2046 | 1 | 1 | 20 | 25.02 |
CC1=CSN(C(N)=N)C1=O | Cc1csn(C(=N)N)c1=O | false | CC(C)C1CCC(C)C1C | O=c1ccs[nH]1 | 157.198 | 40.6281 | -0.04021 | 4 | 2 | 17 | 71.87 |
C1OC11C=CC2=NSC=C12 | C1=CC2(CO2)c2csnc21 | false | C1CC2CCC3(CC3)C2C1 | C1=CC2(CO2)c2csnc21 | 151.19 | 38.778 | 1.3954 | 3 | 0 | 15 | 25.42 |
CCCON1C=CSC1=N | CCCOn1ccsc1=N | false | CCCCC1CCCC1C | N=c1[nH]ccs1 | 158.226 | 39.9017 | 0.86767 | 4 | 1 | 20 | 38.01 |
O=C1CN=C2SN=CN2C1 | O=C1CN=C2SN=CN2C1 | true | CC1CCC2CCCC2C1 | O=C1CN=C2SN=CN2C1 | 155.182 | 40.098 | -0.0828 | 5 | 0 | 15 | 45.03 |
OC1=CN2C=C(O)C=C2S1 | Oc1cc2sc(O)cn2c1 | false | CC1CC2CC(C)CC2C1 | c1cc2sccn2c1 | 155.178 | 38.6036 | 1.412 | 4 | 2 | 15 | 44.87 |
C=CC1=CC(=NS1)C1CC1 | C=Cc1cc(C2CC2)ns1 | false | CCC1CCC(C2CC2)C1 | c1cc(C2CC2)ns1 | 151.234 | 44.18 | 2.6635 | 2 | 0 | 19 | 12.89 |
CCCC=CCS(O)(=O)=O | CCCC=CCS(=O)(=O)O | false | CCCCCCC(C)(C)C | 164.226 | 40.4636 | 1.2305 | 2 | 1 | 22 | 54.37 | |
CCC1CN(CC)S1(=O)=O | CCC1CN(CC)S1(=O)=O | true | CCC1CC(CC)C1(C)C | O=S1(=O)CCN1 | 163.242 | 40.2458 | 0.4303 | 2 | 0 | 23 | 37.38 |
O=S1(=O)CCC1OC1CC1 | O=S1(=O)CCC1OC1CC1 | true | CC1(C)CCC1CC1CC1 | O=S1(=O)CCC1OC1CC1 | 162.21 | 36.2988 | 0.31 | 3 | 0 | 20 | 43.37 |
CC1CC2=C(CO1)SN=N2 | CC1Cc2nnsc2CO1 | false | CC1CCC2CCCC2C1 | C1Cc2nnsc2CO1 | 156.21 | 37.864 | 0.9993 | 4 | 0 | 18 | 35.01 |
CC1C2CN(C)S(=O)(=O)N12 | CC1C2CN(C)S(=O)(=O)N12 | true | CC1C2CC(C)C(C)(C)C12 | O=S1(=O)NCC2CN21 | 162.214 | 36.6388 | -0.7507 | 2 | 0 | 20 | 40.39 |
CCC1=C2N=CSN2N=C1 | CCc1cnn2scnc12 | false | CCC1CCC2CCCC12 | c1cc2ncsn2n1 | 153.21 | 40.242 | 1.3532 | 4 | 0 | 17 | 30.19 |
COC(C)C1=NC=C(C)S1 | COC(C)c1ncc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 157.238 | 42.275 | 2.15892 | 3 | 0 | 21 | 22.12 |
CC(O)C1(CC1)NC(N)=S | CC(O)C1(NC(N)=S)CC1 | false | CC(C)CC1(C(C)C)CC1 | C1CC1 | 160.242 | 43.5669 | -0.267 | 2 | 3 | 22 | 58.28 |
CCC(=C)N1SC=NC1=O | C=C(CC)n1scnc1=O | false | CCC(C)C1CCCC1C | O=c1ncs[nH]1 | 156.21 | 41.995 | 1.1855 | 4 | 0 | 18 | 34.89 |
NC1=CSC(NCC=C)=C1 | C=CCNc1cc(N)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 154.238 | 47.4181 | 1.9282 | 3 | 2 | 20 | 38.05 |
OC(C=C)C1=NC(O)=CS1 | C=CC(O)c1nc(O)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 157.194 | 38.9356 | 1.0681 | 4 | 2 | 17 | 53.35 |
CC(=O)C1=NSN=C1C=C | C=Cc1nsnc1C(C)=O | false | CCC1CCCC1C(C)C | c1cnsn1 | 154.194 | 40.0045 | 1.3837 | 4 | 0 | 16 | 42.85 |
N=C1NSC(CCC#C)=N1 | C#CCCc1nc(=N)[nH]s1 | false | CCCCC1CCC(C)C1 | N=c1ncs[nH]1 | 153.21 | 39.4734 | 0.51647 | 3 | 2 | 17 | 52.53 |
CS(=O)(=O)C(=C)C=CC=C | C=CC=CC(=C)S(C)(=O)=O | false | CCCCC(C)C(C)(C)C | 158.222 | 43.3208 | 1.2869 | 2 | 0 | 20 | 34.14 | |
CC(O)CC1=NSC=C1O | CC(O)Cc1nscc1O | false | CC(C)CC1CCCC1C | c1cnsc1 | 159.21 | 39.1636 | 0.772 | 4 | 2 | 19 | 53.35 |
O=S1(=O)NCC=CN=CN1 | O=S1(=O)NC=NC=CCN1 | false | CC1(C)CCCCCCC1 | O=S1(=O)NC=NC=CCN1 | 161.186 | 37.6902 | -1.034 | 3 | 2 | 17 | 70.56 |
CC12CC1C1=NSN=C1C2 | CC12Cc3nsnc3C1C2 | false | CC12CC3CCCC3C1C2 | C1c2nsnc2C2CC12 | 152.222 | 39.078 | 1.5878 | 3 | 0 | 18 | 25.78 |
CNC1=CC(NC)=C(O)S1 | CNc1cc(NC)c(O)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 158.226 | 45.0772 | 1.5371 | 4 | 3 | 20 | 44.29 |
O=C1OC2=CSC(C#C)=C12 | C#Cc1scc2c1C(=O)O2 | false | CCC1CCC2CC(C)C12 | O=C1Oc2cscc21 | 150.158 | 37.2125 | 1.262 | 3 | 0 | 12 | 26.3 |
OCC1=NC(=CS1)C1CN1 | OCc1nc(C2CN2)cs1 | false | CCC1CCC(C2CC2)C1 | c1nc(C2CN2)cs1 | 156.21 | 38.7805 | 0.2797 | 4 | 2 | 18 | 55.06 |
NC1=CS(=O)(=O)NC1=CO | NC1=CS(=O)(=O)NC1=CO | true | CCC1CC(C)(C)CC1C | C=C1C=CS(=O)(=O)N1 | 162.17 | 35.0377 | -0.8811 | 4 | 3 | 16 | 92.42 |
OC1=CSC(CNC=N)=C1 | N=CNCc1cc(O)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 156.21 | 41.6072 | 1.15037 | 3 | 3 | 18 | 56.11 |
C=C1CNS(=O)(=O)NOC1 | C=C1CNS(=O)(=O)NOC1 | true | CC1CCCC(C)(C)CC1 | C=C1CNS(=O)(=O)NOC1 | 164.186 | 35.1502 | -1.0882 | 3 | 2 | 18 | 67.43 |
CC1(CN1)S(=O)(=O)OC=C | C=COS(=O)(=O)C1(C)CN1 | false | CCCC(C)(C)C1(C)CC1 | C1CN1 | 163.198 | 36.6095 | -0.2043 | 4 | 1 | 19 | 65.31 |
CCNCC1=CSC(=O)O1 | CCNCc1csc(=O)o1 | false | CCCCC1CCC(C)C1 | O=c1occs1 | 159.21 | 40.2357 | 0.8108 | 4 | 1 | 19 | 42.24 |
NS(=O)(=O)C=C1CC=CO1 | NS(=O)(=O)C=C1CC=CO1 | true | CC(C)(C)CC1CCCC1 | C=C1CC=CO1 | 161.182 | 36.0322 | 0.0503 | 3 | 1 | 17 | 69.39 |
CC1NN=CC2=C1C=CS2 | CC1NN=Cc2sccc21 | false | CC1CCCC2CCCC12 | C1=NNCc2ccsc21 | 152.222 | 43.4637 | 1.7462 | 3 | 1 | 18 | 24.39 |
C1CCC(C1)C1=CN=CS1 | c1ncc(C2CCCC2)s1 | false | C1CCC(C2CCCC2)C1 | c1ncc(C2CCCC2)s1 | 153.25 | 43.323 | 2.8007 | 2 | 0 | 21 | 12.89 |
ON1SN=C(CC=C)C1=N | C=CCc1nsn(O)c1=N | false | CCCC1CCC(C)C1C | N=c1cns[nH]1 | 157.198 | 37.0442 | 0.38987 | 5 | 2 | 17 | 61.9 |
CC1=C(C=CS1)C1CCC1 | Cc1sccc1C1CCC1 | false | CC1CCCC1C1CCC1 | c1cc(C2CCC2)cs1 | 152.262 | 45.648 | 3.32402 | 1 | 0 | 22 | 0 |
O=C1SNC(=C1)N1CCC1 | O=c1cc(N2CCC2)[nH]s1 | false | CC1CCC(C2CCC2)C1 | O=c1cc(N2CCC2)[nH]s1 | 156.21 | 41.7697 | 0.6465 | 3 | 1 | 18 | 36.1 |
CC=CS(=O)(=O)NC=NO | CC=CS(=O)(=O)NC=NO | true | CCCCC(C)(C)CCC | 164.186 | 37.148 | -0.1431 | 4 | 2 | 18 | 78.76 | |
OCC1CC1C1=NSC=C1 | OCC1CC1c1ccsn1 | false | CCC1CC1C1CCCC1 | c1cc(C2CC2)ns1 | 155.222 | 40.0478 | 1.2389 | 3 | 1 | 19 | 33.12 |
NS(=O)(=O)C=C1C=NC=N1 | NS(=O)(=O)C=C1C=NC=N1 | true | CC(C)(C)CC1CCCC1 | C=C1C=NC=N1 | 159.17 | 38.1742 | -0.771 | 4 | 1 | 15 | 84.88 |
CNC1=C(O)C(=N)N(C)S1 | CNc1sn(C)c(=N)c1O | false | CCC1CC(C)C(C)C1C | N=c1ccs[nH]1 | 159.214 | 40.3562 | 0.31337 | 5 | 3 | 19 | 61.04 |
CC1OC2CNS(=O)(=O)C12 | CC1OC2CNS(=O)(=O)C12 | true | CC1CC2CCC(C)(C)C12 | O=S1(=O)NCC2OCC21 | 163.198 | 35.0455 | -0.9247 | 3 | 1 | 19 | 55.4 |
CN1C=NS(=O)(=O)C1C=O | CN1C=NS(=O)(=O)C1C=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)CNC=N1 | 162.17 | 35.0268 | -1.1851 | 4 | 0 | 16 | 66.81 |
CC(N)CC1=C(O)SC=N1 | CC(N)Cc1ncsc1O | false | CC(C)CC1CCCC1C | c1cscn1 | 158.226 | 41.1322 | 0.7384 | 4 | 2 | 20 | 59.14 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.