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=COS(=O)(=O)C1=CO | CC1=COS(=O)(=O)C1=CO | true | CCC1C(C)CCC1(C)C | C=C1C=COS1(=O)=O | 162.166 | 34.4736 | 0.6496 | 4 | 1 | 16 | 63.6 |
CNS(=O)(=O)ON=CC#C | C#CC=NOS(=O)(=O)NC | false | CCCCCC(C)(C)CC | 162.17 | 36.3895 | -0.9138 | 4 | 1 | 16 | 67.76 | |
C=CN1NC(=N)CS1(=O)=O | C=CN1NC(=N)CS1(=O)=O | true | CCC1CC(C)CC1(C)C | N=C1CS(=O)(=O)NN1 | 161.186 | 36.6852 | -0.74283 | 3 | 2 | 17 | 73.26 |
C1C2N1N=CC1=CSC=C21 | C1=NN2CC2c2cscc21 | false | C1CC2CCC3CC3C2C1 | C1=NN2CC2c2cscc21 | 150.206 | 41.36 | 1.4523 | 3 | 0 | 16 | 15.37 |
N=CN1CC2=C(C1)C=CS2 | N=CN1Cc2ccsc2C1 | false | CCC1CC2CCCC2C1 | c1cc2c(s1)CNC2 | 152.222 | 42.3497 | 1.67077 | 2 | 1 | 18 | 27.09 |
C=C1CC2=CSC=C2C1=O | C=C1Cc2cscc2C1=O | false | CC1CC2CCCC2C1C | C=C1Cc2cscc2C1=O | 150.202 | 41.4935 | 2.0431 | 2 | 0 | 16 | 17.07 |
CNCCCC1=CSC=C1 | CNCCCc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 155.266 | 46.5667 | 1.9001 | 2 | 1 | 23 | 12.03 |
CC(=O)N1N=CC(Cl)=C1C | CC(=O)n1ncc(Cl)c1C | false | CC(C)C1CCC(C)C1C | c1cn[nH]c1 | 158.588 | 38.2745 | 1.50502 | 3 | 0 | 17 | 34.89 |
CC1(O)C=CC2=C1C=NS2 | CC1(O)C=Cc2sncc21 | false | CC1(C)CCC2CCCC21 | C1=Cc2sncc2C1 | 153.206 | 40.7188 | 1.3774 | 3 | 1 | 17 | 33.12 |
O=CC1=CNC2=CSC=C12 | O=Cc1c[nH]c2cscc12 | false | CCC1CCC2CCCC12 | c1cc2cscc2[nH]1 | 151.19 | 41.5632 | 2.0419 | 2 | 1 | 15 | 32.86 |
CC(C(N)C#C)S(O)(=O)=O | C#CC(N)C(C)S(=O)(=O)O | false | CCC(C)C(C)C(C)(C)C | 163.198 | 37.819 | -0.7768 | 3 | 2 | 19 | 80.39 | |
CC1C(N)C2=C1NSC2=N | CC1c2[nH]sc(=N)c2C1N | false | CC1CCC2C(C)C(C)C12 | N=c1s[nH]c2c1CC2 | 155.226 | 39.8678 | 0.67257 | 3 | 3 | 19 | 65.66 |
CC(C)(C)C1=CSC(=O)S1 | CC(C)(C)c1csc(=O)s1 | false | CC1CCC(C(C)(C)C)C1 | O=c1sccs1 | 174.29 | 47.166 | 2.4673 | 3 | 0 | 20 | 17.07 |
CC1=CC=C(CC2CO2)S1 | Cc1ccc(CC2CO2)s1 | false | CC1CCC(CC2CC2)C1 | c1csc(CC2CO2)c1 | 154.234 | 42.5 | 1.99782 | 2 | 0 | 20 | 12.53 |
CC=CC1=NSC(O1)=NN | CC=Cc1nsc(=NN)o1 | false | CCCC1CCC(CC)C1 | N=c1ocns1 | 157.198 | 38.8384 | 0.5436 | 5 | 1 | 17 | 64.41 |
CC(=O)NC1=NSN=C1C | CC(=O)Nc1nsnc1C | false | CC(C)CC1CCCC1C | c1cnsn1 | 157.198 | 38.9497 | 0.80492 | 4 | 1 | 17 | 54.88 |
NS(=O)(=O)C1=CC(O)=CN1 | NS(=O)(=O)c1cc(O)c[nH]1 | false | CC1CCC(C(C)(C)C)C1 | c1cc[nH]c1 | 162.17 | 33.8307 | -0.6323 | 3 | 3 | 16 | 96.18 |
CC1C2CC3=C(C=CS3)C12 | CC1C2Cc3sccc3C12 | false | CC1C2CC3CCCC3C12 | c1cc2c(s1)CC1CC21 | 150.246 | 43.418 | 2.6537 | 1 | 0 | 20 | 0 |
CCCS(=O)(=O)C1(C)CO1 | CCCS(=O)(=O)C1(C)CO1 | true | CCCC(C)(C)C1(C)CC1 | C1CO1 | 164.226 | 38.4348 | 0.5576 | 3 | 0 | 22 | 46.67 |
NC1=C2C(O)CNC2=NS1 | Nc1snc2c1C(O)CN2 | false | CC1CCC2CCC(C)C12 | c1snc2c1CCN2 | 157.198 | 39.9759 | 0.1842 | 5 | 3 | 17 | 71.17 |
NC1=NSC2=C1NCC2=C | C=C1CNc2c(N)nsc21 | false | CC1CCC2C(C)CCC12 | C=C1CNc2cnsc21 | 153.21 | 44.0501 | 1.164 | 4 | 2 | 17 | 50.94 |
CC1CCC2C1OS2(=O)=O | CC1CCC2C1OS2(=O)=O | true | CC1CCC2C1CC2(C)C | O=S1(=O)OC2CCCC21 | 162.21 | 35.9788 | 0.5135 | 3 | 0 | 20 | 43.37 |
CC1=CS(=O)(=O)NOCC1 | CC1=CS(=O)(=O)NOCC1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)C=CCCON1 | 163.198 | 36.3815 | 0.1449 | 3 | 1 | 19 | 55.4 |
CC1=C(CO)C(CN)=CS1 | Cc1scc(CN)c1CO | false | CCC1CCC(C)C1CC | c1ccsc1 | 157.238 | 42.8702 | 1.00752 | 3 | 2 | 21 | 46.25 |
CON(C=CC=C)C(N)=S | C=CC=CN(OC)C(N)=S | false | CCCCC(CC)C(C)C | 158.226 | 44.9704 | 0.7931 | 2 | 1 | 20 | 38.49 | |
OC1=C(CCC#C)N=CS1 | C#CCCc1ncsc1O | false | CCCCC1CCCC1C | c1cscn1 | 153.206 | 40.9328 | 1.4145 | 3 | 1 | 17 | 33.12 |
O=C1SNC2=C1CCC=C2 | O=c1s[nH]c2c1CCC=C2 | false | CC1CCC2CCCCC12 | O=c1s[nH]c2c1CCC=C2 | 153.206 | 42.2947 | 1.3958 | 2 | 1 | 17 | 32.86 |
C1C=CC2C1C1=CSN=C21 | C1=CC2c3nscc3C2C1 | false | C1CC2C(C1)C1CCCC21 | C1=CC2c3nscc3C2C1 | 149.218 | 41.353 | 2.2838 | 2 | 0 | 17 | 12.89 |
CN(O)C(=S)NC1(C)CC1 | CN(O)C(=S)NC1(C)CC1 | true | CC(C)C(C)CC1(C)CC1 | C1CC1 | 160.242 | 42.9222 | 0.7344 | 2 | 2 | 22 | 35.5 |
CC(O)C1=CN(C)SC1=O | CC(O)c1cn(C)sc1=O | false | CC1CC(C)C(C(C)C)C1 | O=c1cc[nH]s1 | 159.21 | 40.1938 | 0.5001 | 4 | 1 | 19 | 42.23 |
CC1=CSN=C1C#CCN | Cc1csnc1C#CCN | false | CCCCC1CCCC1C | c1cnsc1 | 152.222 | 42.7834 | 0.76172 | 3 | 1 | 18 | 38.91 |
CCN(N)S(=O)(=O)CC=C | C=CCS(=O)(=O)N(N)CC | false | CCCC(C)(C)C(C)CC | 164.23 | 40.5512 | -0.3022 | 3 | 1 | 22 | 63.4 | |
CC1=CC2C(O)C2S1(=O)=O | CC1=CC2C(O)C2S1(=O)=O | true | CC1C2CC(C)C(C)(C)C12 | O=S1(=O)C=CC2CC21 | 160.194 | 35.9616 | -0.3221 | 3 | 1 | 18 | 54.37 |
CC1CN(C=C1)C(=S)NO | CC1C=CN(C(=S)NO)C1 | false | CCC(C)C1CCC(C)C1 | C1=CNCC1 | 158.226 | 42.5302 | 0.7155 | 2 | 2 | 20 | 35.5 |
CN1C=C(C)C2=C1N=NS2 | Cc1cn(C)c2nnsc12 | false | CC1CC(C)C2CCCC12 | c1cc2snnc2[nH]1 | 153.21 | 41.123 | 1.33822 | 4 | 0 | 17 | 30.71 |
C=CC1OC1C1=NN=NS1 | C=CC1OC1c1nnns1 | false | CCC1CC1C1CCCC1 | C1OC1c1nnns1 | 155.182 | 35.515 | 0.559 | 5 | 0 | 15 | 51.2 |
NC(=N)C1=C2CCC2=CS1 | N=C(N)c1scc2c1CC2 | false | CC(C)C1CCC2CCC21 | c1scc2c1CC2 | 152.222 | 42.7431 | 1.13077 | 2 | 2 | 18 | 49.87 |
S=C1NCC(C=NN1)C#N | N#CC1C=NNC(=S)NC1 | false | CCC1CCCC(C)CC1 | S=C1NCCC=NN1 | 154.198 | 41.3314 | -0.41032 | 3 | 2 | 16 | 60.21 |
N=NC1=C(NC(=O)S1)C#C | C#Cc1[nH]c(=O)sc1N=N | false | CCC1CC(C)CC1CC | O=c1[nH]ccs1 | 153.166 | 37.6824 | 1.08017 | 4 | 2 | 13 | 69.07 |
CC1=C(CN)N(O)C(=N)S1 | Cc1sc(=N)n(O)c1CN | false | CCC1C(C)CC(C)C1C | N=c1[nH]ccs1 | 159.214 | 37.9766 | 0.03349 | 5 | 3 | 19 | 75.03 |
CC(O)(CO)S(=O)(=O)C=C | C=CS(=O)(=O)C(C)(O)CO | false | CCC(C)(C)C(C)(C)CC | 166.198 | 36.8264 | -0.7545 | 4 | 2 | 20 | 74.6 | |
CC=CS(=O)(=O)ON=CC | CC=CS(=O)(=O)ON=CC | true | CCCCC(C)(C)CCC | 163.198 | 38.9848 | 0.8721 | 4 | 0 | 19 | 55.73 | |
CC1=C(C=C)C(O)=C(N)S1 | C=Cc1c(C)sc(N)c1O | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 155.222 | 45.2242 | 1.98732 | 3 | 2 | 19 | 46.25 |
NC1=C(Cl)C(=NN1)C1CC1 | Nc1[nH]nc(C2CC2)c1Cl | false | CC1CCC(C2CC2)C1C | c1cc(C2CC2)n[nH]1 | 157.604 | 39.9851 | 1.5227 | 2 | 2 | 18 | 54.7 |
CCC(NN=C)S(O)(=O)=O | C=NNC(CC)S(=O)(=O)O | false | CCCC(CC)C(C)(C)C | 166.202 | 38.3123 | -0.1845 | 4 | 2 | 20 | 78.76 | |
CNS(=O)(=O)OC(C)(C)C | CNS(=O)(=O)OC(C)(C)C | true | CCC(C)(C)CC(C)(C)C | 167.23 | 38.8175 | 0.2657 | 3 | 1 | 23 | 55.4 | |
CNN=C1NC(C)=C(O)S1 | CNN=c1[nH]c(C)c(O)s1 | false | CCCC1CC(C)C(C)C1 | N=c1[nH]ccs1 | 159.214 | 39.6942 | 0.12532 | 4 | 3 | 19 | 60.41 |
CCOC1=NSN=C1C#C | C#Cc1nsnc1OCC | false | CCCC1CCCC1CC | c1cnsn1 | 154.194 | 39.013 | 0.9181 | 4 | 0 | 16 | 35.01 |
CC1=NN=C(S1)C(=C)CO | C=C(CO)c1nnc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1nncs1 | 156.21 | 40.7658 | 0.85202 | 4 | 1 | 18 | 46.01 |
COC(C)CC1=NN=CS1 | COC(C)Cc1nncs1 | false | CCC(C)CC1CCCC1 | c1nncs1 | 158.226 | 40.084 | 1.1155 | 4 | 0 | 20 | 35.01 |
CS(=O)(=O)C12CC(C1)NC2 | CS(=O)(=O)C12CNC(C1)C2 | false | CC(C)(C)C12CCC(C1)C2 | C1NC2CC1C2 | 161.226 | 38.5995 | -0.4646 | 3 | 1 | 21 | 46.17 |
OC1CCCC2=C1SN=N2 | OC1CCCc2nnsc21 | false | CC1CCCC2CCCC12 | C1CCc2snnc2C1 | 156.21 | 37.8068 | 0.9078 | 4 | 1 | 18 | 46.01 |
CN1CC(=C)S(=O)(=O)C1=O | C=C1CN(C)C(=O)S1(=O)=O | false | CC1CC(C)C(C)(C)C1C | C=C1CNC(=O)S1(=O)=O | 161.182 | 36.0858 | -0.0197 | 3 | 0 | 17 | 54.45 |
CC1=C2C(=C)C=NC2=NS1 | C=C1C=Nc2nsc(C)c21 | false | CC1CCC2CCC(C)C12 | C=C1C=Nc2nscc21 | 150.206 | 44.037 | 2.18062 | 3 | 0 | 16 | 25.25 |
CC1CC=CC2=NSC=C12 | CC1CC=Cc2nscc21 | false | CC1CCCC2CCCC12 | C1=Cc2nscc2CC1 | 151.234 | 44.18 | 2.6635 | 2 | 0 | 19 | 12.89 |
N#CC1=C2SC=CN2N=N1 | N#Cc1nnn2ccsc12 | false | CCC1CCC2CCCC12 | c1cn2nncc2s1 | 150.166 | 35.579 | 0.66248 | 5 | 0 | 12 | 53.98 |
CN1C=NCS(=O)(=O)C1=C | C=C1N(C)C=NCS1(=O)=O | false | CC1CCCC(C)(C)C1C | C=C1NC=NCS1(=O)=O | 160.198 | 39.1818 | -0.1964 | 4 | 0 | 18 | 49.74 |
CC(CNC(N)=S)C=NO | CC(C=NO)CNC(N)=S | false | CCCC(C)CCC(C)C | 161.23 | 44.2306 | -0.0843 | 3 | 3 | 21 | 70.64 | |
NCCC1=CCOS1(=O)=O | NCCC1=CCOS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)C=CCO1 | 163.198 | 36.6262 | -0.4209 | 4 | 1 | 19 | 69.39 |
CC(O)C1=C(Cl)C(C)=CO1 | Cc1coc(C(C)O)c1Cl | false | CC(C)C1CCC(C)C1C | c1ccoc1 | 160.6 | 39.0888 | 2.29472 | 2 | 1 | 19 | 33.37 |
CC1CCC2=CSC=C2O1 | CC1CCc2cscc2O1 | false | CC1CCC2CCCC2C1 | c1scc2c1CCCO2 | 154.234 | 42.73 | 2.4616 | 2 | 0 | 20 | 9.23 |
CC1=C(OC(S1)=NN)C=C | C=Cc1oc(=NN)sc1C | false | CCC1CC(C)C(CC)C1 | N=c1occs1 | 156.21 | 41.1634 | 1.06692 | 4 | 1 | 18 | 51.52 |
CC1C2NC(=S)NOC12C | CC1C2NC(=S)NOC12C | true | CC1CCC2(C)C(C)C2C1 | S=C1NOC2CC2N1 | 158.226 | 41.3114 | 0.1727 | 2 | 2 | 20 | 33.29 |
C=C1CON2C1CS2(=O)=O | C=C1CON2C1CS2(=O)=O | true | CC1CCC2C1CC2(C)C | C=C1CON2C1CS2(=O)=O | 161.182 | 34.5058 | -0.4982 | 3 | 0 | 17 | 46.61 |
CC(C=O)=NNS(C)(=O)=O | CC(C=O)=NNS(C)(=O)=O | true | CCC(C)CCC(C)(C)C | 164.186 | 37.1525 | -0.8896 | 4 | 1 | 18 | 75.6 | |
CN1C=CCC=NNC1=S | CN1C=CCC=NNC1=S | true | CC1CCCCCCC1C | S=C1NC=CCC=NN1 | 155.226 | 45.7457 | 0.6959 | 2 | 1 | 19 | 27.63 |
O=CN(C=O)C1=CC=CS1 | O=CN(C=O)c1cccs1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 155.178 | 38.926 | 0.8673 | 3 | 0 | 15 | 37.38 |
CC(N=CN)S(=O)(=O)C=C | C=CS(=O)(=O)C(C)N=CN | false | CCCC(C)C(C)(C)CC | 162.214 | 41.2582 | -0.1223 | 3 | 1 | 20 | 72.52 | |
CC(OC=O)C1=CC=CS1 | CC(OC=O)c1cccs1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 156.206 | 39.883 | 1.9821 | 3 | 0 | 18 | 26.3 |
NCC1=NC(N)=C(S1)C#C | C#Cc1sc(CN)nc1N | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 153.21 | 42.3528 | 0.1653 | 4 | 2 | 17 | 64.93 |
CC1=CCC2=C(C1)SC=N2 | CC1=CCc2ncsc2C1 | false | CC1CCC2CCCC2C1 | C1=CCc2scnc2C1 | 151.234 | 43.279 | 2.188 | 2 | 0 | 19 | 12.89 |
CCC(CN)S(=O)(=O)OC | CCC(CN)S(=O)(=O)OC | true | CCC(CC)C(C)(C)CC | 167.23 | 39.0622 | -0.3001 | 4 | 1 | 23 | 69.39 | |
CC1C(C)N1C(=S)N1CC1 | CC1C(C)N1C(=S)N1CC1 | true | CC(C1CC1)C1C(C)C1C | S=C(N1CC1)N1CC1 | 156.254 | 44.934 | 0.6795 | 1 | 0 | 22 | 6.02 |
ClC1=CSN=C1CC1CO1 | Clc1csnc1CC1CO1 | false | CC1CCCC1CC1CC1 | c1cc(CC2CO2)ns1 | 175.64 | 40.568 | 1.7378 | 3 | 0 | 16 | 25.42 |
NN1C=C(O)C2=NSC=C12 | Nn1cc(O)c2nscc21 | false | CC1CC(C)C2CCCC12 | c1cc2nscc2[nH]1 | 155.182 | 39.4252 | 0.5172 | 5 | 2 | 15 | 64.07 |
CC1C(ONS1(=O)=O)C=C | C=CC1ONS(=O)(=O)C1C | false | CCC1CCC(C)(C)C1C | O=S1(=O)CCON1 | 163.198 | 36.5875 | -0.2059 | 3 | 1 | 19 | 55.4 |
C=CCCS(=O)(=O)C1CO1 | C=CCCS(=O)(=O)C1CO1 | true | CCCCC(C)(C)C1CC1 | C1CO1 | 162.21 | 38.3408 | 0.3336 | 3 | 0 | 20 | 46.67 |
O=S1(=O)CCCC=CCN1 | O=S1(=O)CCCC=CCN1 | true | CC1(C)CCCCCCC1 | O=S1(=O)CCCC=CCN1 | 161.226 | 40.1635 | 0.2558 | 2 | 1 | 21 | 46.17 |
CCCC1=C(SC=N1)C#N | CCCc1ncsc1C#N | false | CCCC1CCCC1CC | c1cscn1 | 152.222 | 40.824 | 1.96728 | 3 | 0 | 18 | 36.68 |
CC(=C)C(=CN)S(O)(=O)=O | C=C(C)C(=CN)S(=O)(=O)O | false | CCC(C(C)C)C(C)(C)C | 163.198 | 38.633 | 0.2504 | 3 | 2 | 19 | 80.39 | |
CS(=O)(=O)N1CC(N)C1=O | CS(=O)(=O)N1CC(N)C1=O | true | CC1CC(C(C)(C)C)C1C | O=C1CCN1 | 164.186 | 34.5322 | -1.8845 | 4 | 1 | 18 | 80.47 |
CC1=NC2=CSC=C2C1=C | C=C1C(C)=Nc2cscc21 | false | CC1CC2CCCC2C1C | C=C1C=Nc2cscc21 | 149.218 | 46.122 | 2.8673 | 2 | 0 | 17 | 12.36 |
CC(=C)C(=NN)S(N)(=O)=O | C=C(C)C(=NN)S(N)(=O)=O | false | CCC(C(C)C)C(C)(C)C | 163.202 | 39.5436 | -0.8768 | 4 | 2 | 19 | 98.54 | |
N#CC1=NC=C2C=NSN12 | N#Cc1ncc2cnsn12 | false | CCC1CCC2CCCC12 | c1ncn2sncc12 | 150.166 | 35.579 | 0.66248 | 5 | 0 | 12 | 53.98 |
CC1CN1C1=C(C)SN=N1 | Cc1snnc1N1CC1C | false | CC1CCCC1C1CC1C | c1snnc1N1CC1 | 155.226 | 41.454 | 1.05502 | 4 | 0 | 19 | 28.79 |
CC1=CSN(C2CC2)C1=O | Cc1csn(C2CC2)c1=O | false | CC1CCC(C2CC2)C1C | O=c1ccsn1C1CC1 | 155.222 | 41.587 | 1.55312 | 3 | 0 | 19 | 22 |
NC1C=COC2=CSN=C12 | NC1C=COc2csnc21 | false | CC1CCCC2CCCC12 | C1=COc2csnc2C1 | 154.194 | 38.8104 | 1.049 | 4 | 1 | 16 | 48.14 |
CNC(=S)NCC=CC#C | C#CC=CCNC(=S)NC | false | CCCCCCC(C)CC | 154.238 | 47.6334 | 0.2697 | 1 | 2 | 20 | 24.06 | |
CC12CC1COS(=O)(=O)N2 | CC12CC1COS(=O)(=O)N2 | true | CC1(C)CCC2CC2(C)C1 | O=S1(=O)NC2CC2CO1 | 163.198 | 34.5195 | -0.3704 | 3 | 1 | 19 | 55.4 |
CC(=CNN)C1=CC=CS1 | CC(=CNN)c1cccs1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 154.238 | 45.2931 | 1.5722 | 3 | 2 | 20 | 38.05 |
CC=CNS(=O)(=O)ON=C | C=NOS(=O)(=O)NC=CC | false | CCCCC(C)(C)CCC | 164.186 | 37.5035 | -0.0134 | 4 | 1 | 18 | 67.76 | |
C=CC1=CS(=O)(=O)CC1=O | C=CC1=CS(=O)(=O)CC1=O | true | CCC1CC(C)(C)CC1C | O=C1C=CS(=O)(=O)C1 | 158.178 | 37.0738 | 0.0538 | 3 | 0 | 16 | 51.21 |
C(OC1=NC=NS1)C1CN1 | c1nsc(OCC2CN2)n1 | false | C1CCC(CCC2CC2)C1 | c1nsc(OCC2CN2)n1 | 157.198 | 37.1947 | -0.1113 | 5 | 1 | 17 | 56.95 |
CNNS(=O)(=O)CC(C)C | CNNS(=O)(=O)CC(C)C | true | CCCC(C)(C)CC(C)C | 166.246 | 40.8202 | -0.3038 | 3 | 2 | 24 | 58.2 | |
OC1=CSC=C1CCC=C | C=CCCc1cscc1O | false | CCCCC1CCCC1C | c1ccsc1 | 154.234 | 44.5018 | 2.5723 | 2 | 1 | 20 | 20.23 |
CC1(C)CC(O)S(=O)(=O)N1 | CC1(C)CC(O)S(=O)(=O)N1 | true | CC1CC(C)(C)CC1(C)C | O=S1(=O)CCCN1 | 165.214 | 36.7583 | -0.5935 | 3 | 2 | 21 | 66.4 |
N=CN1C(=O)SC=C1C#C | C#Cc1csc(=O)n1C=N | false | CCC1CCC(C)C1CC | O=c1[nH]ccs1 | 152.178 | 40.6957 | 0.34627 | 4 | 1 | 14 | 45.85 |
CC1=C2OC=C(N)C2=NS1 | Cc1snc2c(N)coc12 | false | CC1CCC2C(C)CCC12 | c1cc2nscc2o1 | 154.194 | 41.0354 | 1.77992 | 4 | 1 | 16 | 52.05 |
CC(=CN)S(=O)(=O)C=NO | CC(=CN)S(=O)(=O)C=NO | true | CCCC(C)(C)C(C)CC | 164.186 | 37.1427 | -0.3613 | 5 | 2 | 18 | 92.75 | |
COCC=CC1=CSC=N1 | COCC=Cc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 155.222 | 43.024 | 1.8027 | 3 | 0 | 19 | 22.12 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.