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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCNS(=O)(=O)C(=O)C#C | C#CC(=O)S(=O)(=O)NCC | false | CCCC(C)(C)C(C)CC | 161.182 | 36.4365 | -0.9145 | 3 | 1 | 17 | 63.24 | |
CC(C)(N)S(=O)(=O)OC=C | C=COS(=O)(=O)C(C)(C)N | false | CCCC(C)(C)C(C)(C)C | 165.214 | 38.4682 | 0.1711 | 4 | 1 | 21 | 69.39 | |
C=CC1=C2N=CSC2=NS1 | C=Cc1snc2scnc12 | false | CCC1CCC2CCCC12 | c1nc2csnc2s1 | 168.246 | 45.383 | 2.3958 | 4 | 0 | 14 | 25.78 |
CCN=C1NSC(=O)N1C | CCN=c1[nH]sc(=O)n1C | false | CCCC1CCC(C)C1C | N=c1[nH]sc(=O)[nH]1 | 159.214 | 40.0147 | -0.3045 | 4 | 1 | 19 | 50.15 |
CCCNS(=O)(=O)CC=O | CCCNS(=O)(=O)CC=O | true | CCCCC(C)(C)CCC | 165.214 | 38.1445 | -0.4853 | 3 | 1 | 21 | 63.24 | |
CCON=CC1=CSC=N1 | CCON=Cc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 156.21 | 41.334 | 1.5135 | 4 | 0 | 18 | 34.48 |
CC1(COC1=O)S(C)(=O)=O | CC1(S(C)(=O)=O)COC1=O | false | CC1CCC1(C)C(C)(C)C | O=C1CCO1 | 164.182 | 34.2078 | -0.6535 | 4 | 0 | 18 | 60.44 |
O=S1(=O)CC2=CC=CN2O1 | O=S1(=O)Cc2cccn2O1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)Cc2cccn2O1 | 159.166 | 33.6358 | -0.2399 | 4 | 0 | 15 | 48.3 |
NCCC(N)C1=CSC=N1 | NCCC(N)c1cscn1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 157.242 | 42.7138 | 0.4917 | 4 | 2 | 21 | 64.93 |
CN1C(=C)C(NC1=S)C#N | C=C1C(C#N)NC(=S)N1C | false | CCC1CC(C)C(C)C1C | C=C1CNC(=S)N1 | 153.21 | 42.0377 | 0.21218 | 2 | 1 | 17 | 39.06 |
CC1=NSC(=C1)C(=O)NN | Cc1cc(C(=O)NN)sn1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 157.198 | 38.5046 | 0.05502 | 4 | 2 | 17 | 68.01 |
OC12CCC(C1)NS2(=O)=O | O=S1(=O)NC2CCC1(O)C2 | false | CC1(C)CC2CCC1(C)C2 | O=S1(=O)NC2CCC1C2 | 163.198 | 34.6443 | -0.8395 | 3 | 2 | 19 | 66.4 |
CC1=NC=C2SNC(=O)N12 | Cc1ncc2s[nH]c(=O)n12 | false | CC1CCC2CCC(C)C12 | O=c1[nH]sc2cncn12 | 155.182 | 38.4267 | 0.39252 | 4 | 1 | 15 | 50.16 |
NC1=C(C=CS1)C(O)C#N | N#CC(O)c1ccsc1N | false | CCC(C)C1CCCC1C | c1ccsc1 | 154.194 | 39.3042 | 0.88728 | 4 | 2 | 16 | 70.04 |
CNC(C)CNS(N)(=O)=O | CNC(C)CNS(N)(=O)=O | true | CCC(C)CCC(C)(C)C | 167.234 | 39.6316 | -1.6126 | 3 | 3 | 23 | 84.22 | |
CCN1C=NCCNC1=S | CCN1C=NCCNC1=S | true | CCC1CCCCCC1C | S=C1NC=NCCN1 | 157.242 | 46.3397 | 0.2247 | 2 | 1 | 21 | 27.63 |
NC1(CS(O)(=O)=O)CCC1 | NC1(CS(=O)(=O)O)CCC1 | false | CC(C)(C)CC1(C)CCC1 | C1CCC1 | 165.214 | 37.185 | -0.2444 | 3 | 2 | 21 | 80.39 |
CC1ONS(=O)(=O)N2CC12 | CC1ONS(=O)(=O)N2CC12 | true | CC1CCC(C)(C)C2CC12 | O=S1(=O)NOCC2CN21 | 164.186 | 33.0965 | -1.1613 | 3 | 1 | 18 | 58.41 |
NCCNC1=CC(Cl)=CO1 | NCCNc1cc(Cl)co1 | false | CCCCC1CCC(C)C1 | c1ccoc1 | 160.604 | 41.2621 | 1.3036 | 3 | 2 | 19 | 51.19 |
ONS(=O)(=O)CNCC#C | C#CCNCS(=O)(=O)NO | false | CCCCCC(C)(C)CC | 164.186 | 35.5447 | -1.5247 | 4 | 3 | 18 | 78.43 | |
O=S1(=O)CC2NCC3C2C13 | O=S1(=O)CC2NCC3C2C31 | false | CC1(C)CC2CCC3C2C31 | O=S1(=O)CC2NCC3C2C31 | 159.21 | 36.3455 | -0.9988 | 3 | 1 | 19 | 46.17 |
CC(C)C1CNC(=S)N1N | CC(C)C1CNC(=S)N1N | true | CC(C)C1CCC(C)C1C | S=C1NCCN1 | 159.258 | 45.2531 | 0.0748 | 2 | 2 | 23 | 41.29 |
OCCC=CC1=NN=CS1 | OCCC=Cc1nncs1 | false | CCCCCC1CCCC1 | c1nncs1 | 156.21 | 40.6458 | 0.9337 | 4 | 1 | 18 | 46.01 |
CCC1(C)NC1S(O)(=O)=O | CCC1(C)NC1S(=O)(=O)O | false | CCC1(C)CC1C(C)(C)C | C1CN1 | 165.214 | 37.1683 | -0.0278 | 3 | 2 | 21 | 76.31 |
C1C2CN1C1=NSN=C1C2 | C1c2nsnc2N2CC1C2 | false | C1CC2CC3CC(C3)C2C1 | C1c2nsnc2N2CC1C2 | 153.21 | 39.316 | 0.5304 | 4 | 0 | 17 | 29.02 |
CN1CC=C(C)N(O)C1=S | CC1=CCN(C)C(=S)N1O | false | CC1CCC(C)C(C)C1C | S=C1NC=CCN1 | 158.226 | 42.6105 | 0.8117 | 2 | 1 | 20 | 26.71 |
NC(=N)C1=C(C=C)C=NS1 | C=Cc1cnsc1C(=N)N | false | CCC1CCCC1C(C)C | c1cnsc1 | 153.21 | 43.2211 | 1.07017 | 3 | 2 | 17 | 62.76 |
CC1CCC2=C1SC(C)=N2 | Cc1nc2c(s1)C(C)CC2 | false | CC1CC2CCC(C)C2C1 | c1nc2c(s1)CCC2 | 153.25 | 43.587 | 2.50122 | 2 | 0 | 21 | 12.89 |
CC(N)CNCS(N)(=O)=O | CC(N)CNCS(N)(=O)=O | true | CC(C)CCCC(C)(C)C | 167.234 | 39.6263 | -1.8308 | 4 | 3 | 23 | 98.21 | |
NC(=S)N1N=CCC2CC12 | NC(=S)N1N=CCC2CC21 | false | CC(C)C1CCCC2CC21 | C1=NNC2CC2C1 | 155.226 | 43.6284 | 0.31 | 2 | 1 | 19 | 41.62 |
CC1CC2COC2S1(=O)=O | CC1CC2COC2S1(=O)=O | true | CC1CC2CCC2C1(C)C | O=S1(=O)CCC2COC21 | 162.21 | 36.2288 | 0.1659 | 3 | 0 | 20 | 43.37 |
C1C2CC3=C(CC12)C=CS3 | c1cc2c(s1)CC1CC1C2 | false | C1CC2CC3CC3CC2C1 | c1cc2c(s1)CC1CC1C2 | 150.246 | 43.324 | 2.4828 | 1 | 0 | 20 | 0 |
CC1(C)C=CN(O)S1(=O)=O | CC1(C)C=CN(O)S1(=O)=O | true | CC1CCC(C)(C)C1(C)C | O=S1(=O)CC=CN1 | 163.198 | 35.7643 | 0.3133 | 3 | 1 | 19 | 57.61 |
ClC1=CN2C3CN(C3)C2=C1 | Clc1cc2n(c1)C1CN2C1 | false | CC1CC2C3CC(C3)C2C1 | c1cc2n(c1)C1CN2C1 | 154.6 | 40.692 | 1.5162 | 2 | 0 | 17 | 8.17 |
C1COC(O1)C1=CC=CS1 | c1csc(C2OCCO2)c1 | false | C1CCC(C2CCCC2)C1 | c1csc(C2OCCO2)c1 | 156.206 | 38.964 | 1.7935 | 3 | 0 | 18 | 18.46 |
OC1=CSC2=C1CNC=N2 | Oc1csc2c1CNC=N2 | false | CC1CCC2CCCCC12 | C1=Nc2sccc2CN1 | 154.194 | 40.9755 | 1.2167 | 4 | 2 | 16 | 44.62 |
CC=C(C)C1=C(N)SC=N1 | CC=C(C)c1ncsc1N | false | CCC(C)C1CCCC1C | c1cscn1 | 154.238 | 45.8514 | 2.1485 | 3 | 1 | 20 | 38.91 |
CN(C)C1=C(C)SC(=O)S1 | Cc1sc(=O)sc1N(C)C | false | CC1CC(C)C(C(C)C)C1 | O=c1sccs1 | 175.278 | 47.53 | 1.54422 | 4 | 0 | 19 | 20.31 |
CC=CC1=COC(S1)=NN | CC=Cc1coc(=NN)s1 | false | CCCC1CCC(CC)C1 | N=c1occs1 | 156.21 | 41.0434 | 1.1486 | 4 | 1 | 18 | 51.52 |
CC(=O)C=CC1=NC=NS1 | CC(=O)C=Cc1ncns1 | false | CC(C)CCC1CCCC1 | c1ncsn1 | 154.194 | 39.624 | 1.1403 | 4 | 0 | 16 | 42.85 |
CN(C=O)S(=O)(=O)C(C)=C | C=C(C)S(=O)(=O)N(C)C=O | false | CCC(C)C(C)(C)C(C)C | 163.198 | 37.5608 | -0.062 | 3 | 0 | 19 | 54.45 | |
CNCC1=CC(SN1)=NC | CN=c1cc(CNC)[nH]s1 | false | CCCC1CCC(CC)C1 | N=c1cc[nH]s1 | 157.242 | 42.9204 | 0.3261 | 3 | 2 | 21 | 40.18 |
CNC=CS(=O)(=O)C=NO | CNC=CS(=O)(=O)C=NO | true | CCCCC(C)(C)CCC | 164.186 | 37.398 | -0.4907 | 5 | 2 | 18 | 78.76 | |
CN(C(N)=O)C(=S)N1CC1 | CN(C(N)=O)C(=S)N1CC1 | true | CC(C)C(C)C(C)C1CC1 | C1CN1 | 159.214 | 41.5174 | -0.4026 | 2 | 1 | 19 | 49.34 |
COC1=CN=C(NC=N)S1 | COc1cnc(NC=N)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 157.198 | 41.0724 | 1.17067 | 4 | 2 | 17 | 58 |
CC=CC(=C)S(=O)(=O)C#C | C#CS(=O)(=O)C(=C)C=CC | false | CCCC(C)C(C)(C)CC | 156.206 | 41.7068 | 1.0817 | 2 | 0 | 18 | 34.14 | |
NC(=O)CCC1=CSC=C1 | NC(=O)CCc1ccsc1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 155.222 | 41.8344 | 1.166 | 2 | 1 | 19 | 43.09 |
C=COC=CC1=NC=CS1 | C=COC=Cc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 153.206 | 42.43 | 2.2739 | 3 | 0 | 17 | 22.12 |
O=CC=C1CNC(=S)NN1 | O=CC=C1CNC(=S)NN1 | true | CCCC1CCC(C)CC1 | C=C1CNC(=S)NN1 | 157.198 | 41.0191 | -0.9485 | 3 | 3 | 17 | 53.16 |
O=CC1=CN=C(S1)N1CC1 | O=Cc1cnc(N2CC2)s1 | false | CCC1CCC(C2CC2)C1 | c1csc(N2CC2)n1 | 154.194 | 39.7145 | 0.7756 | 4 | 0 | 16 | 32.97 |
OC1C2CC2C2=CSC=C12 | OC1c2cscc2C2CC12 | false | CC1C2CCCC2C2CC12 | c1scc2c1CC1CC21 | 152.218 | 40.1268 | 1.8986 | 2 | 1 | 18 | 20.23 |
CC1=CC2=C(OCC2N)S1 | Cc1cc2c(s1)OCC2N | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)OCC2 | 155.222 | 41.4794 | 1.44872 | 3 | 1 | 19 | 35.25 |
O=C1NC=C(CC2CN2)S1 | O=c1[nH]cc(CC2CN2)s1 | false | CC1CCC(CC2CC2)C1 | O=c1[nH]cc(CC2CN2)s1 | 156.21 | 40.4344 | -0.0493 | 3 | 2 | 18 | 54.8 |
NC1=CC2=C(NC(=N)O2)S1 | N=c1[nH]c2sc(N)cc2o1 | false | CC1CC2CC(C)CC2C1 | N=c1[nH]c2sccc2o1 | 155.182 | 38.7088 | 0.88407 | 4 | 3 | 15 | 78.8 |
CC1=C2SC=CN2C(=N)S1 | Cc1sc(=N)n2ccsc12 | false | CC1CC(C)C2CCCC12 | N=c1scc2sccn12 | 170.262 | 43.7427 | 1.85019 | 4 | 1 | 16 | 28.26 |
COC1=CN=C(S1)C=CC | CC=Cc1ncc(OC)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 155.222 | 43.374 | 2.1848 | 3 | 0 | 19 | 22.12 |
O=S(=O)(CC1CCN1)C#C | C#CS(=O)(=O)CC1CCN1 | false | CCC(C)(C)CC1CCC1 | C1CNC1 | 159.21 | 39.0275 | -0.6462 | 3 | 1 | 19 | 46.17 |
CC(=C)CNC1=NSC=C1 | C=C(C)CNc1ccsn1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 154.238 | 45.4177 | 2.1311 | 3 | 1 | 20 | 24.92 |
CN1CC(=O)C2=CSC=C12 | CN1CC(=O)c2cscc21 | false | CC1CC(C)C2CCCC12 | O=C1CNc2cscc21 | 153.206 | 41.9195 | 1.3806 | 3 | 0 | 17 | 20.31 |
NS(=O)(=O)C=CC#CCO | NS(=O)(=O)C=CC#CCO | true | CCCCCCC(C)(C)C | 161.182 | 37.109 | -1.2157 | 3 | 2 | 17 | 80.39 | |
CCC(=C)OS(=O)(=O)C=C | C=CS(=O)(=O)OC(=C)CC | false | CCC(C)CC(C)(C)CC | 162.21 | 39.6328 | 1.4 | 3 | 0 | 20 | 43.37 | |
CC1=C(C)S(=O)(=O)CNC1 | CC1=C(C)S(=O)(=O)CNC1 | true | CC1CCCC(C)(C)C1C | O=S1(=O)C=CCNC1 | 161.226 | 40.1635 | 0.2558 | 3 | 1 | 21 | 46.17 |
CN(C)C1=C(C)SC(O)=C1 | Cc1sc(O)cc1N(C)C | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 157.238 | 45.0478 | 1.82812 | 3 | 1 | 21 | 23.47 |
COC1=CN=NC(N)=C1Cl | COc1cnnc(N)c1Cl | false | CCC1CCCC(C)C1C | c1ccnnc1 | 159.576 | 38.0064 | 0.7208 | 4 | 1 | 16 | 61.03 |
CC(C)=CC1=NN=C(N)S1 | CC(C)=Cc1nnc(N)s1 | false | CC(C)CC1CCC(C)C1 | c1nncs1 | 155.226 | 43.6464 | 1.5435 | 4 | 1 | 19 | 51.8 |
ClC1=CN(OC2CC2)C=C1 | Clc1ccn(OC2CC2)c1 | false | CC1CCC(CC2CC2)C1 | c1ccn(OC2CC2)c1 | 157.6 | 39.044 | 1.7325 | 2 | 0 | 18 | 14.16 |
N=C1NC(CS1(=O)=O)C#N | N#CC1CS(=O)(=O)C(=N)N1 | false | CCC1CC(C)C(C)(C)C1 | N=C1NCCS1(=O)=O | 159.17 | 34.0502 | -1.16865 | 4 | 2 | 15 | 93.81 |
CC1=C(SC(C=O)=C1)C#N | Cc1cc(C=O)sc1C#N | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 151.19 | 39.1585 | 1.7407 | 3 | 0 | 15 | 40.86 |
CS(=O)(=O)OCCCCO | CS(=O)(=O)OCCCCO | true | CCCCCCC(C)(C)C | 168.214 | 37.1156 | -0.2649 | 4 | 1 | 22 | 63.6 | |
CC#CC(C)CS(N)(=O)=O | CC#CC(C)CS(N)(=O)=O | true | CCCC(C)CC(C)(C)C | 161.226 | 40.5882 | -0.0657 | 2 | 1 | 21 | 60.16 | |
CN1SC=C(C2CO2)C1=N | Cn1scc(C2CO2)c1=N | false | CC1CCC(C2CC2)C1C | N=c1[nH]scc1C1CO1 | 156.21 | 37.8377 | 0.63737 | 4 | 1 | 18 | 41.31 |
OS(=O)(=O)CCCN1CC1 | O=S(=O)(O)CCCN1CC1 | false | CC(C)(C)CCCC1CC1 | C1CN1 | 165.214 | 37.4726 | -0.4201 | 3 | 1 | 21 | 57.38 |
CNC1=NC(C)S(=O)(=O)N1 | CNC1=NC(C)S(=O)(=O)N1 | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CN=CN1 | 163.202 | 38.0122 | -1.1592 | 4 | 2 | 19 | 70.56 |
C#CC1=NC2=C(OCO2)S1 | C#Cc1nc2c(s1)OCO2 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)OCO2 | 153.162 | 36.172 | 0.8531 | 4 | 0 | 13 | 31.35 |
NC1=CN2C=NCC2=C1Cl | Nc1cn2c(c1Cl)CN=C2 | false | CC1CC2CCCC2C1C | C1=NCc2cccn21 | 155.588 | 41.4484 | 1.1137 | 3 | 1 | 16 | 43.31 |
ClC1=CNC2=C1CNCC2 | Clc1c[nH]c2c1CNCC2 | false | CC1CCC2CCCCC12 | c1cc2c([nH]1)CCNC2 | 156.616 | 41.2134 | 1.3138 | 1 | 2 | 19 | 27.82 |
OS(=O)(=O)C1=CC=CC1=O | O=C1C=CC=C1S(=O)(=O)O | false | CC1CCCC1C(C)(C)C | O=C1C=CC=C1 | 160.15 | 33.7786 | -0.103 | 3 | 1 | 14 | 71.44 |
CC(C)C1=C2CCC2=NS1 | CC(C)c1snc2c1CC2 | false | CC(C)C1CCC2CCC21 | c1snc2c1CC2 | 153.25 | 43.611 | 2.3651 | 2 | 0 | 21 | 12.89 |
CC1=CCS(=O)(=O)C(=C)C1 | C=C1CC(C)=CCS1(=O)=O | false | CC1CCC(C)(C)C(C)C1 | C=C1CC=CCS1(=O)=O | 158.222 | 41.3008 | 1.2649 | 2 | 0 | 20 | 34.14 |
COS(=O)(=O)C=C(C)C#N | COS(=O)(=O)C=C(C)C#N | true | CCC(C)CC(C)(C)CC | 161.182 | 35.2988 | 0.38998 | 4 | 0 | 17 | 67.16 | |
CCC1NC(=S)NN=C1C | CCC1NC(=S)NN=C1C | true | CCC1CC(C)CCC1C | S=C1NCC=NN1 | 157.242 | 46.0574 | 0.6186 | 2 | 2 | 21 | 36.42 |
C=CS(=O)(=O)C1CC(=O)C1 | C=CS(=O)(=O)C1CC(=O)C1 | true | CCC(C)(C)C1CC(C)C1 | O=C1CCC1 | 160.194 | 37.1458 | 0.2762 | 3 | 0 | 18 | 51.21 |
CNCCC1=CN=C(C)S1 | CNCCc1cnc(C)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 156.254 | 44.4817 | 1.21342 | 3 | 1 | 22 | 24.92 |
C=CN(C=O)C1=CSC=C1 | C=CN(C=O)c1ccsc1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 153.206 | 43.059 | 1.8544 | 2 | 0 | 17 | 20.31 |
OCC(C=C)C1=CC=CS1 | C=CC(CO)c1cccs1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 154.234 | 44.3428 | 2.01 | 2 | 1 | 20 | 20.23 |
CN1C=NN2SC(=O)C=C12 | Cn1cnn2sc(=O)cc12 | false | CC1CC2CCC(C)C2C1 | O=c1cc2[nH]cnn2s1 | 155.182 | 38.31 | 0.0945 | 5 | 0 | 15 | 39.3 |
S=C1NC2CC(N1)C1NC21 | S=C1NC2CC(N1)C1NC21 | true | CC1CC2CC(C1)C1CC21 | S=C1NC2CC(N1)C1NC21 | 155.226 | 41.7741 | -1.0546 | 2 | 3 | 19 | 46 |
CC1=NC=C2NSC(=O)N12 | Cc1ncc2[nH]sc(=O)n12 | false | CC1CCC2CCC(C)C12 | O=c1s[nH]c2cncn12 | 155.182 | 38.4267 | 0.39252 | 4 | 1 | 15 | 50.16 |
CC1=NN2C(=N)SC=C2O1 | Cc1nn2c(=N)scc2o1 | false | CC1CC2CCC(C)C2C1 | N=c1scc2ocnn12 | 155.182 | 35.9267 | 0.77669 | 5 | 1 | 15 | 54.29 |
CC(CN)C1=C(N)N=CS1 | CC(CN)c1scnc1N | false | CCC(C)C1CCCC1C | c1cscn1 | 157.242 | 43.9958 | 0.7875 | 4 | 2 | 21 | 64.93 |
NN1C2CC(C2O)S1(=O)=O | NN1C2CC(C2O)S1(=O)=O | true | CC1C2CC1C(C)(C)C2C | O=S1(=O)NC2CC1C2 | 164.186 | 33.146 | -1.9927 | 4 | 2 | 18 | 83.63 |
CN=CNC1CS(=O)(=O)C1 | CN=CNC1CS(=O)(=O)C1 | true | CCCCC1CC(C)(C)C1 | O=S1(=O)CCC1 | 162.214 | 39.9935 | -0.9689 | 3 | 1 | 20 | 58.53 |
CN1C2=NSN=C2C1(C)C | CN1c2nsnc2C1(C)C | false | CC1C2CCCC2C1(C)C | C1Nc2nsnc21 | 155.226 | 41.338 | 1.223 | 4 | 0 | 19 | 29.02 |
N=C1SC=CN1C1CCC1 | N=c1sccn1C1CCC1 | false | CC1CCCC1C1CCC1 | N=c1sccn1C1CCC1 | 154.238 | 41.0517 | 1.75407 | 3 | 1 | 20 | 28.78 |
NCC(C=C)C1=CC=NS1 | C=CC(CN)c1ccns1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 154.238 | 44.1064 | 1.3714 | 3 | 1 | 20 | 38.91 |
C#CC1=C2N=CSC2=CS1 | C#Cc1scc2scnc12 | false | CCC1CCC2CCCC12 | c1nc2cscc2s1 | 165.242 | 45.432 | 2.3391 | 3 | 0 | 13 | 12.89 |
CC1CN(C)C(=S)N1N=C | C=NN1C(=S)N(C)CC1C | false | CCC1C(C)CC(C)C1C | S=C1NCCN1 | 157.242 | 46.078 | 0.5228 | 2 | 0 | 21 | 18.84 |
O=CNC1=NSC(=N1)C#C | C#Cc1nc(NC=O)ns1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 153.166 | 37.5307 | 0.0877 | 4 | 1 | 13 | 54.88 |
CNCC1CCCS1(=O)=O | CNCC1CCCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCCC1 | 163.242 | 40.7355 | -0.217 | 3 | 1 | 23 | 46.17 |
CCC=C1CNNC(=S)N1 | CCC=C1CNNC(=S)N1 | true | CCCC1CCCC(C)C1 | C=C1CNNC(=S)N1 | 157.242 | 45.2461 | 0.2626 | 2 | 3 | 21 | 36.09 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.