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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
O=S(=O)(NCCC#C)C#N | C#CCCNS(=O)(=O)C#N | false | CCCCCC(C)(C)CC | 158.182 | 35.9855 | -0.58982 | 3 | 1 | 16 | 69.96 | |
CCC=CC1=NC(=O)NS1 | CCC=Cc1nc(=O)[nH]s1 | false | CCCCC1CCC(C)C1 | O=c1ncs[nH]1 | 156.21 | 42.0597 | 1.2546 | 3 | 1 | 18 | 45.75 |
NC1CC(O)C2=C1N=CS2 | NC1CC(O)c2scnc21 | false | CC1CC(C)C2CCCC12 | c1nc2c(s1)CCC2 | 156.21 | 38.6192 | 0.58 | 4 | 2 | 18 | 59.14 |
CC(=C)C1=NC(N)=C(N)S1 | C=C(C)c1nc(N)c(N)s1 | false | CC(C)C1CC(C)C(C)C1 | c1cscn1 | 155.226 | 45.6468 | 1.3406 | 4 | 2 | 19 | 64.93 |
CC1=C2OCCNC2=CS1 | Cc1scc2c1OCCN2 | false | CC1CCC2CCCCC12 | c1scc2c1NCCO2 | 155.222 | 43.0407 | 1.86082 | 3 | 1 | 19 | 21.26 |
NN(C=N)C1=CSC(O)=C1 | N=CN(N)c1csc(O)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 157.198 | 41.4339 | 0.74087 | 4 | 3 | 17 | 73.34 |
CCC1CN(C)S(=O)(=O)O1 | CCC1CN(C)S(=O)(=O)O1 | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)NCCO1 | 165.214 | 36.7138 | -0.0282 | 3 | 0 | 21 | 46.61 |
CNC(=N)C1=C(C)N=CS1 | CNC(=N)c1scnc1C | false | CCC(C)C1CCCC1C | c1cscn1 | 155.226 | 42.7394 | 0.99629 | 3 | 2 | 19 | 48.77 |
CC12CC1C(=C)S(=O)(=O)O2 | C=C1C2CC2(C)OS1(=O)=O | false | CC1C2CC2(C)CC1(C)C | C=C1C2CC2OS1(=O)=O | 160.194 | 35.6568 | 0.6387 | 3 | 0 | 18 | 43.37 |
OCC=CCC1=NSC=C1 | OCC=CCc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 155.222 | 42.0438 | 1.2341 | 3 | 1 | 19 | 33.12 |
CC=CC1=C(N)SC=C1C | CC=Cc1c(C)csc1N | false | CCCC1C(C)CCC1C | c1ccsc1 | 153.25 | 48.1764 | 2.67182 | 2 | 1 | 21 | 26.02 |
CC(O)CC1=CC(O)=CS1 | CC(O)Cc1cc(O)cs1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 158.222 | 41.3686 | 1.377 | 3 | 2 | 20 | 40.46 |
C=CCCCC1=NC=CS1 | C=CCCCc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 153.25 | 45.249 | 2.6518 | 2 | 0 | 21 | 12.89 |
O=S1(=O)CNCC1C1CO1 | O=S1(=O)CNCC1C1CO1 | true | CC1(C)CCCC1C1CC1 | O=S1(=O)CNCC1C1CO1 | 163.198 | 35.3175 | -1.2707 | 4 | 1 | 19 | 58.7 |
CCCC1=C(Cl)C(O)=CN1 | CCCc1[nH]cc(O)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 159.616 | 41.4625 | 2.3262 | 1 | 2 | 20 | 36.02 |
NC1=NC2=C(S1)C(N)=CO2 | Nc1nc2occ(N)c2s1 | false | CC1CC2CCC(C)C2C1 | c1cc2scnc2o1 | 155.182 | 40.7108 | 1.0537 | 5 | 2 | 15 | 78.07 |
ClC1=C2CCN2C=CC1=O | O=c1ccn2c(c1Cl)CC2 | false | CC1CCC2CCC2C1C | O=c1ccn2c(c1)CC2 | 155.584 | 39.416 | 1.0578 | 2 | 0 | 16 | 22 |
O=C1SNC2=C1N1CC1C2 | O=c1s[nH]c2c1N1CC1C2 | false | CC1CCC2CC3CC3C12 | O=c1s[nH]c2c1N1CC1C2 | 154.194 | 39.7777 | 0.1811 | 3 | 1 | 16 | 35.87 |
N#CC1=C2CC=CC2=NS1 | N#Cc1snc2c1CC=C2 | false | CCC1CCC2CCCC12 | C1=Cc2nscc2C1 | 148.19 | 39.567 | 1.58408 | 3 | 0 | 14 | 36.68 |
NCC1=C2CCNC2=NS1 | NCc1snc2c1CCN2 | false | CCC1CCC2CCCC12 | c1snc2c1CCN2 | 155.226 | 42.1991 | 0.5698 | 4 | 2 | 19 | 50.94 |
CN(C(N)=S)C(=C)CC=O | C=C(CC=O)N(C)C(N)=S | false | CCCC(C)C(C)C(C)C | 158.226 | 44.3694 | 0.2645 | 2 | 1 | 20 | 46.33 | |
CC1=CC(=O)C=C(Cl)C=N1 | Cc1cc(=O)cc(Cl)cn1 | false | CC1CCC(C)CC(C)C1 | O=c1cccncc1 | 155.584 | 40.254 | 1.40362 | 2 | 0 | 16 | 29.96 |
OS(=O)(=O)C=C1COC=C1 | O=S(=O)(O)C=C1C=COC1 | false | CC(C)(C)CC1CCCC1 | C=C1C=COC1 | 162.166 | 34.7236 | 0.302 | 3 | 1 | 16 | 63.6 |
OCC1OCC2=C1SC=C2 | OCC1OCc2ccsc21 | false | CCC1CCC2CCCC12 | c1cc2c(s1)COC2 | 156.206 | 38.9348 | 1.3117 | 3 | 1 | 18 | 29.46 |
CS(=O)(=O)C1=CNC(=O)N1 | CS(=O)(=O)c1c[nH]c(=O)[nH]1 | false | CC1CCC(C(C)(C)C)C1 | O=c1[nH]cc[nH]1 | 162.17 | 34.5232 | -0.8935 | 3 | 2 | 16 | 82.79 |
S=C1NN=C2C=CC=C2N1 | S=c1[nH]nc2cccc-2[nH]1 | false | CC1CCC2CCCC2C1 | S=c1[nH]nc2cccc-2[nH]1 | 151.194 | 40.3944 | 1.57209 | 2 | 2 | 15 | 44.47 |
CNN=C(C)C1=CC=CS1 | CNN=C(C)c1cccs1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 154.238 | 45.5897 | 1.6915 | 3 | 1 | 20 | 24.39 |
CC=CC(C)C1=NN=CS1 | CC=CC(C)c1nncs1 | false | CCCC(C)C1CCCC1 | c1nncs1 | 154.238 | 43.138 | 2.2177 | 3 | 0 | 20 | 25.78 |
CC(CC=O)S(=O)(=O)C#C | C#CS(=O)(=O)C(C)CC=O | false | CCCC(C)C(C)(C)CC | 160.194 | 37.8958 | -0.0306 | 3 | 0 | 18 | 51.21 | |
CCCCNC1=NSN=C1 | CCCCNc1cnsn1 | false | CCCCCC1CCCC1 | c1cnsn1 | 157.242 | 43.3067 | 1.7501 | 4 | 1 | 21 | 37.81 |
NC(=S)NCCC#CCO | NC(=S)NCCC#CCO | true | CCCCCCCC(C)C | 158.226 | 44.2669 | -0.7946 | 2 | 3 | 20 | 58.28 | |
NCC1=C(NC=N)C=CS1 | N=CNc1ccsc1CN | false | CCCC1CCCC1CC | c1ccsc1 | 155.226 | 44.6168 | 1.22577 | 3 | 3 | 19 | 61.9 |
CC1=CC(=O)C2=C1N=NS2 | CC1=CC(=O)c2snnc21 | false | CC1CC(C)C2CCCC12 | O=C1C=Cc2nnsc21 | 152.178 | 37.8905 | 1.1377 | 4 | 0 | 14 | 42.85 |
NN=C1SN2C=COC2=C1 | NN=c1cc2occn2s1 | false | CCC1CC2CCCC2C1 | N=c1cc2occn2s1 | 155.182 | 37.2904 | 0.3682 | 5 | 1 | 15 | 55.93 |
CC(=O)C1CN(C1)C(N)=S | CC(=O)C1CN(C(N)=S)C1 | false | CC(C)C1CC(C(C)C)C1 | C1CNC1 | 158.226 | 42.5294 | -0.2492 | 2 | 1 | 20 | 46.33 |
CN(CS(=O)(=O)C#N)C=N | CN(C=N)CS(=O)(=O)C#N | false | CCC(C)CC(C)(C)CC | 161.186 | 35.9465 | -0.62135 | 4 | 1 | 17 | 85.02 | |
CC1(CCN1)C1=NSC=N1 | CC1(c2ncsn2)CCN1 | false | CC1(C2CCCC2)CCC1 | c1nc(C2CCN2)ns1 | 155.226 | 39.8807 | 0.7466 | 4 | 1 | 19 | 37.81 |
CC1CCCS(=O)(=O)OC1 | CC1CCCS(=O)(=O)OC1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)CCCCCO1 | 164.226 | 38.1368 | 0.7627 | 3 | 0 | 22 | 43.37 |
CC1=NSC(=N)N1CC=C | C=CCn1c(C)nsc1=N | false | CCCC1C(C)CCC1C | N=c1[nH]cns1 | 155.226 | 40.8927 | 0.91849 | 4 | 1 | 19 | 41.67 |
NC1CC2=C(SN=C12)C#C | C#Cc1snc2c1CC2N | false | CCC1CCC2C(C)CC12 | c1snc2c1CC2 | 150.206 | 40.6814 | 0.6803 | 3 | 1 | 16 | 38.91 |
O=S(=O)(C#C)N1CCCN1 | C#CS(=O)(=O)N1CCCN1 | false | CCC(C)(C)C1CCCC1 | C1CNNC1 | 160.198 | 37.0785 | -0.8828 | 3 | 1 | 18 | 49.41 |
CCC1CCN1C(=S)NC | CCC1CCN1C(=S)NC | true | CCC(C)C1CCC1CC | C1CNC1 | 158.27 | 47.0597 | 0.975 | 1 | 1 | 24 | 15.27 |
C=CC1=NSC2=C1N=CO2 | C=Cc1nsc2ocnc12 | false | CCC1CCC2CCCC12 | c1nc2cnsc2o1 | 152.178 | 39.772 | 1.9273 | 4 | 0 | 14 | 38.92 |
CN(C)C=NC1=NC=CS1 | CN(C)C=Nc1nccs1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 155.226 | 43.953 | 1.3645 | 3 | 0 | 19 | 28.49 |
CNC1=NSC(=C1)N(C)C | CNc1cc(N(C)C)sn1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 157.242 | 45.9877 | 1.2508 | 4 | 1 | 21 | 28.16 |
CCNC(=O)C1=NSN=C1 | CCNC(=O)c1cnsn1 | false | CCCC(C)C1CCCC1 | c1cnsn1 | 157.198 | 37.9162 | 0.2878 | 4 | 1 | 17 | 54.88 |
C=CC1CNC2=C1SC=N2 | C=CC1CNc2ncsc21 | false | CCC1CCC2CCCC12 | c1nc2c(s1)CCN2 | 152.222 | 43.5417 | 1.8382 | 3 | 1 | 18 | 24.92 |
ClC1=C(Cl)C2=CC=C1C=C2 | Clc1c(Cl)c2ccc1cc2 | false | CC1C2CCC(CC2)C1C | c1cc2ccc1cc2 | 171.026 | 45.154 | 3.5844 | 0 | 0 | 14 | 0 |
CC1C(CCS1(=O)=O)C=O | CC1C(C=O)CCS1(=O)=O | false | CCC1CCC(C)(C)C1C | O=S1(=O)CCCC1 | 162.21 | 37.4198 | 0.0085 | 3 | 0 | 20 | 51.21 |
O=COC1=C2CNC2=CS1 | O=COc1scc2c1CN2 | false | CCCC1CCC2CCC12 | c1scc2c1CN2 | 155.178 | 38.3377 | 1.2088 | 4 | 1 | 15 | 38.33 |
COS(=O)(=O)C=C(C)CO | COS(=O)(=O)C=C(C)CO | true | CCC(C)CC(C)(C)CC | 166.198 | 36.7716 | -0.1413 | 4 | 1 | 20 | 63.6 | |
NC(=S)NCCNCC=O | NC(=S)NCCNCC=O | true | CCCCCCCC(C)C | 161.23 | 43.7218 | -1.3919 | 3 | 3 | 21 | 67.15 | |
CCS(=O)(=O)CC#CC#N | CCS(=O)(=O)CC#CC#N | true | CCCCCC(C)(C)CC | 157.194 | 37.7168 | -0.05192 | 3 | 0 | 17 | 57.93 | |
CC12CN1C(=S)NC(=C)C2 | C=C1CC2(C)CN2C(=S)N1 | false | CC1CC(C)C2CC2(C)C1 | C=C1CC2CN2C(=S)N1 | 154.238 | 44.6017 | 0.8526 | 1 | 1 | 20 | 15.04 |
CC1=C(C=CS1)C#CC=O | Cc1sccc1C#CC=O | false | CCCCC1CCCC1C | c1ccsc1 | 150.202 | 41.998 | 1.60692 | 2 | 0 | 16 | 17.07 |
CC1CC2=C(C=NS2)C=C1 | CC1C=Cc2cnsc2C1 | false | CC1CCC2CCCC2C1 | C1=Cc2cnsc2CC1 | 151.234 | 44.016 | 2.3485 | 2 | 0 | 19 | 12.89 |
CC1C(C)=CS(=O)(=O)C1=C | C=C1C(C)C(C)=CS1(=O)=O | false | CC1CC(C)(C)C(C)C1C | C=C1CC=CS1(=O)=O | 158.222 | 40.9808 | 1.4684 | 2 | 0 | 20 | 34.14 |
CC1(N)CS(=O)(=O)NC1=C | C=C1NS(=O)(=O)CC1(C)N | false | CC1CC(C)(C)CC1(C)C | C=C1CCS(=O)(=O)N1 | 162.214 | 38.6549 | -0.8495 | 3 | 2 | 20 | 72.19 |
CC1=CC2=C(S1)C(=C)CO2 | C=C1COc2cc(C)sc21 | false | CC1CC2CCC(C)C2C1 | C=C1COc2ccsc21 | 152.218 | 43.585 | 2.46212 | 2 | 0 | 18 | 9.23 |
CC#CC(C)C1=CSC=C1 | CC#CC(C)c1ccsc1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 150.246 | 46.184 | 2.8749 | 1 | 0 | 20 | 0 |
NC1=CSC(C=C)=C1C=C | C=Cc1scc(N)c1C=C | false | CCC1CCC(C)C1CC | c1ccsc1 | 151.234 | 48.9134 | 2.6163 | 2 | 1 | 19 | 26.02 |
OCC1=C2CCOC2=CS1 | OCc1scc2c1CCO2 | false | CCC1CCC2CCCC12 | c1scc2c1CCO2 | 156.206 | 39.4408 | 1.1753 | 3 | 1 | 18 | 29.46 |
CC1C2OC(=C)S(=O)(=O)C12 | C=C1OC2C(C)C2S1(=O)=O | false | CC1C2CC(C)C(C)(C)C12 | C=C1OC2CC2S1(=O)=O | 160.194 | 35.8848 | 0.2895 | 3 | 0 | 18 | 43.37 |
CCNS(=O)(=O)C(C)=NN | CCNS(=O)(=O)C(C)=NN | true | CCCC(C)(C)C(C)CC | 165.218 | 39.8929 | -0.7822 | 4 | 2 | 21 | 84.55 | |
NC(C=C)C1=NSC=C1N | C=CC(N)c1nscc1N | false | CCC(C)C1CCCC1C | c1cnsc1 | 155.226 | 43.6518 | 0.9111 | 4 | 2 | 19 | 64.93 |
CC#CC1(O)CCS1(=O)=O | CC#CC1(O)CCS1(=O)=O | true | CCCC1(C)CCC1(C)C | O=S1(=O)CCC1 | 160.194 | 36.8036 | -0.4832 | 3 | 1 | 18 | 54.37 |
CNC1=NC2=C(O1)SC=C2 | CNc1nc2ccsc2o1 | false | CCC1CC2CCCC2C1 | c1nc2ccsc2o1 | 154.194 | 41.4327 | 1.931 | 4 | 1 | 16 | 38.06 |
CC1CC(O)S(=O)(=O)CO1 | CC1CC(O)S(=O)(=O)CO1 | true | CC1CCC(C)(C)C(C)C1 | O=S1(=O)CCCOC1 | 166.198 | 34.9576 | -0.5141 | 4 | 1 | 20 | 63.6 |
O=CC12CN1S(=O)(=O)C=C2 | O=CC12C=CS(=O)(=O)N1C2 | false | CCC12CCC(C)(C)C1C2 | O=S1(=O)C=CC2CN21 | 159.166 | 33.5608 | -0.9032 | 3 | 0 | 15 | 54.22 |
O=CC=CCS(=O)(=O)C#C | C#CS(=O)(=O)CC=CC=O | false | CCCCCC(C)(C)CC | 158.178 | 37.8238 | -0.253 | 3 | 0 | 16 | 51.21 | |
OCC(=C)C1CCS1(=O)=O | C=C(CO)C1CCS1(=O)=O | false | CCC(C)C1CCC1(C)C | O=S1(=O)CCC1 | 162.21 | 38.4176 | -0.278 | 3 | 1 | 20 | 54.37 |
CCC1=NC(=NS1)C1CC1 | CCc1nc(C2CC2)ns1 | false | CCC1CCC(C2CC2)C1 | c1nc(C2CC2)ns1 | 154.238 | 41.262 | 1.9779 | 3 | 0 | 20 | 25.78 |
NC1=C2CC=CN2C=C1Cl | Nc1c(Cl)cn2c1CC=C2 | false | CC1CC2CCCC2C1C | C1=Cn2cccc2C1 | 154.6 | 42.8884 | 1.7505 | 2 | 1 | 17 | 30.95 |
CC1=NC(=N)N(CC#C)S1 | C#CCn1sc(C)nc1=N | false | CCCC1CC(C)CC1C | N=c1ncs[nH]1 | 153.21 | 39.5287 | 0.36569 | 4 | 1 | 17 | 41.67 |
CCCC1NC(=S)NC1=N | CCCC1NC(=S)NC1=N | true | CCCC1CC(C)CC1C | N=C1CNC(=S)N1 | 157.242 | 45.2921 | 0.61007 | 2 | 3 | 21 | 47.91 |
CS(=O)(=O)CN1CC(=O)C1 | CS(=O)(=O)CN1CC(=O)C1 | true | CC1CC(CC(C)(C)C)C1 | O=C1CNC1 | 163.198 | 36.2908 | -1.1268 | 4 | 0 | 19 | 54.45 |
CS(=O)(=O)CCCCCO | CS(=O)(=O)CCCCCO | true | CCCCCCC(C)(C)C | 166.242 | 40.6476 | 0.1936 | 3 | 1 | 24 | 54.37 | |
OC1=C2C=CN=CC2=CS1 | Oc1scc2cnccc12 | false | CC1CCC2CCCCC12 | c1cc2cscc2cn1 | 151.19 | 41.2848 | 2.0019 | 3 | 1 | 15 | 33.12 |
CC(NS(=O)(=O)C=C)C#N | C=CS(=O)(=O)NC(C)C#N | false | CCC(C)CC(C)(C)CC | 160.198 | 37.3275 | -0.03862 | 3 | 1 | 18 | 69.96 | |
CCC1=C(SC=N1)C=NN | CCc1ncsc1C=NN | false | CCCC1CCCC1CC | c1cscn1 | 155.226 | 43.2734 | 0.9981 | 4 | 1 | 19 | 51.27 |
O=S1(=O)ON=C2C=NC=C12 | O=S1(=O)ON=C2C=NC=C21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)ON=C2C=NC=C21 | 158.138 | 34.0148 | -0.3718 | 5 | 0 | 12 | 68.09 |
CC1=CC(NN2CC2)=NS1 | Cc1cc(NN2CC2)ns1 | false | CC1CCC(CC2CC2)C1 | c1cc(NN2CC2)ns1 | 155.226 | 42.0467 | 1.09402 | 4 | 1 | 19 | 27.93 |
NC(=N)C1COCS1(=O)=O | N=C(N)C1COCS1(=O)=O | false | CC(C)C1CCCC1(C)C | O=S1(=O)CCOC1 | 164.186 | 35.4409 | -1.30653 | 4 | 2 | 18 | 93.24 |
OS(=O)(=O)C1C=NN2CC12 | O=S(=O)(O)C1C=NN2CC12 | false | CC(C)(C)C1CCC2CC21 | C1=NN2CC2C1 | 162.17 | 34.3226 | -1.0736 | 4 | 1 | 16 | 69.74 |
OC1=C(SC(=N)N1)C1CC1 | N=c1[nH]c(O)c(C2CC2)s1 | false | CC1CC(C)C(C2CC2)C1 | N=c1[nH]cc(C2CC2)s1 | 156.21 | 38.1642 | 1.13867 | 3 | 3 | 18 | 59.87 |
O=S1(=O)NCC2=CNC=C12 | O=S1(=O)NCc2c[nH]cc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NCc2c[nH]cc21 | 158.182 | 34.8182 | -0.1934 | 2 | 2 | 16 | 61.96 |
CC1=C2SC(N)=NN2C=C1 | Cc1ccn2nc(N)sc12 | false | CC1CC2CCC(C)C2C1 | c1cc2scnn2c1 | 153.21 | 42.2184 | 1.28642 | 4 | 1 | 17 | 43.32 |
CC1=NSC(CC2CN2)=N1 | Cc1nsc(CC2CN2)n1 | false | CC1CCC(CC2CC2)C1 | c1nsc(CC2CN2)n1 | 155.226 | 40.1407 | 0.36082 | 4 | 1 | 19 | 47.72 |
CNN=C1CCS(=O)(=O)O1 | CNN=C1CCS(=O)(=O)O1 | true | CCCC1CCC(C)(C)C1 | N=C1CCS(=O)(=O)O1 | 164.186 | 35.9835 | -0.7306 | 5 | 1 | 18 | 67.76 |
CC1=C2C=COCC2=CS1 | Cc1scc2c1C=COC2 | false | CC1CCC2CCCCC12 | C1=Cc2cscc2CO1 | 152.218 | 42.879 | 2.55742 | 2 | 0 | 18 | 9.23 |
CC(OC1=CSC=C1)=NO | CC(=NO)Oc1ccsc1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 157.194 | 39.8425 | 1.9345 | 4 | 1 | 17 | 41.82 |
CC1OS(=O)(=O)C(C=C)=C1 | C=CC1=CC(C)OS1(=O)=O | false | CCC1CC(C)CC1(C)C | O=S1(=O)C=CCO1 | 160.194 | 37.7468 | 0.8048 | 3 | 0 | 18 | 43.37 |
CCON(C)C(=S)N1CC1 | CCON(C)C(=S)N1CC1 | true | CCCC(C)C(C)C1CC1 | C1CN1 | 160.242 | 43.56 | 0.4702 | 2 | 0 | 22 | 15.48 |
CNC1=NC=C(S1)C(C)=O | CNc1ncc(C(C)=O)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 156.21 | 41.6652 | 1.3874 | 4 | 1 | 18 | 41.99 |
CCS(=O)(=O)OC1CC1N | CCS(=O)(=O)OC1CC1N | true | CCC(C)(C)CC1CC1C | C1CC1 | 165.214 | 36.9262 | -0.5477 | 4 | 1 | 21 | 69.39 |
C1OCC1N=C1NC=CS1 | c1csc(=NC2COC2)[nH]1 | false | C1CCC(CC2CCC2)C1 | c1csc(=NC2COC2)[nH]1 | 156.21 | 38.8397 | 0.3757 | 3 | 1 | 18 | 37.38 |
OS(=O)(=O)C1=CC(=N)N=C1 | N=C1C=C(S(=O)(=O)O)C=N1 | false | CC1CCC(C(C)(C)C)C1 | N=C1C=CC=N1 | 160.154 | 35.8503 | -0.18023 | 3 | 2 | 14 | 90.58 |
CCC(C1CO1)S(N)(=O)=O | CCC(C1CO1)S(N)(=O)=O | true | CCC(C1CC1)C(C)(C)C | C1CO1 | 165.214 | 36.9262 | -0.5477 | 3 | 1 | 21 | 72.69 |
CNC1CC2=C(C)SN=C12 | CNC1Cc2c1nsc2C | false | CCC1CC2C(C)CCC12 | c1snc2c1CC2 | 154.238 | 42.3557 | 1.26812 | 3 | 1 | 20 | 24.92 |
CC1=CC(=O)S(=O)(=O)C=N1 | CC1=CC(=O)S(=O)(=O)C=N1 | true | CC1CCC(C)(C)C(C)C1 | O=C1C=CN=CS1(=O)=O | 159.166 | 36.1758 | -0.1265 | 4 | 0 | 15 | 63.57 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.