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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
COC(=C)C1=NC(C)=CS1 | C=C(OC)c1nc(C)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 155.222 | 42.894 | 2.06862 | 3 | 0 | 19 | 22.12 |
CCC1CC1NC(=S)NC | CCC1CC1NC(=S)NC | true | CCC(C)CC1CC1CC | C1CC1 | 158.27 | 46.9794 | 0.8788 | 1 | 2 | 24 | 24.06 |
CC=C(C)C1=CC=C(C)S1 | CC=C(C)c1ccc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 152.262 | 48.381 | 3.47972 | 1 | 0 | 22 | 0 |
CN=C1SC=CN1N1CC1 | CN=c1sccn1N1CC1 | false | CCC1CCCC1C1CC1 | N=c1sccn1N1CC1 | 155.226 | 41.747 | 0.0317 | 4 | 0 | 19 | 20.3 |
CN=C1SN=CN1OC=C | C=COn1cnsc1=NC | false | CCCC1CCCC1CC | N=c1[nH]cns1 | 157.198 | 38.368 | 0.0472 | 5 | 0 | 17 | 39.41 |
CC1=CNOC2=C1C=CS2 | CC1=CNOc2sccc21 | false | CC1CCCC2CCCC12 | C1=Cc2ccsc2ON1 | 153.206 | 41.7337 | 2.0059 | 3 | 1 | 17 | 21.26 |
O=S1(=O)ON=CNC11CC1 | O=S1(=O)ON=CNC12CC2 | false | CC1(C)CCCCC12CC2 | O=S1(=O)ON=CNC12CC2 | 162.17 | 33.5975 | -0.6306 | 5 | 1 | 16 | 67.76 |
O=CS(=O)(=O)C1=NNC=C1 | O=CS(=O)(=O)c1cc[nH]n1 | false | CCC(C)(C)C1CCCC1 | c1cn[nH]c1 | 160.154 | 32.524 | -0.6264 | 4 | 1 | 14 | 79.89 |
CC1=CN2C(=O)NN=C2S1 | Cc1cn2c(=O)[nH]nc2s1 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]nc2sccn12 | 155.182 | 38.4267 | 0.39252 | 4 | 1 | 15 | 50.16 |
CC(C=NN=C)S(N)(=O)=O | C=NN=CC(C)S(N)(=O)=O | false | CCCCC(C)C(C)(C)C | 163.202 | 40.6102 | -0.6502 | 4 | 1 | 19 | 84.88 | |
CNN(C1CC1)S(C)(=O)=O | CNN(C1CC1)S(C)(=O)=O | true | CCC(C1CC1)C(C)(C)C | C1CC1 | 164.23 | 38.7645 | -0.4552 | 3 | 1 | 22 | 49.41 |
CCNCCC1=NC=CS1 | CCNCCc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 156.254 | 44.3617 | 1.2951 | 3 | 1 | 22 | 24.92 |
C=CCCN1SC(=O)C=C1 | C=CCCn1ccc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1cc[nH]s1 | 155.222 | 43.393 | 1.4859 | 3 | 0 | 19 | 22 |
CCN1C(C)=CC(Cl)=C1C | CCn1c(C)cc(Cl)c1C | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 157.644 | 44.59 | 2.77824 | 1 | 0 | 22 | 4.93 |
ON=CNCC1=CSN=C1 | ON=CNCc1cnsc1 | false | CCCCCC1CCCC1 | c1cnsc1 | 157.198 | 39.2322 | 0.6502 | 4 | 2 | 17 | 57.51 |
OC1COCCS(=O)(=O)C1 | O=S1(=O)CCOCC(O)C1 | false | CC1CCCCC(C)(C)C1 | O=S1(=O)CCCOCC1 | 166.198 | 35.4796 | -1.2077 | 4 | 1 | 20 | 63.6 |
NC1C2NC3=C(SC=N3)C12 | NC1C2Nc3ncsc3C12 | false | CC1C2CC3CCCC3C12 | c1nc2c(s1)C1CC1N2 | 153.21 | 40.2411 | 0.3617 | 4 | 2 | 17 | 50.94 |
CC1OC2=CSC=C2C1C | CC1Oc2cscc2C1C | false | CC1CC2CCCC2C1C | c1scc2c1CCO2 | 154.234 | 42.824 | 2.6325 | 2 | 0 | 20 | 9.23 |
CC=NN1SC=C(N)C1=O | CC=Nn1scc(N)c1=O | false | CCCC1CCC(C)C1C | O=c1ccs[nH]1 | 157.198 | 42.5554 | 0.3458 | 5 | 1 | 17 | 60.38 |
C=CC1=CN2C=CSC2=N1 | C=Cc1cn2ccsc2n1 | false | CCC1CC2CCCC2C1 | c1cn2ccsc2n1 | 150.206 | 43.16 | 2.0388 | 3 | 0 | 16 | 17.3 |
S=C1NCC2(CO2)CNN1 | S=C1NCC2(CNN1)CO2 | false | CC1CCCC2(CC1)CC2 | S=C1NCC2(CNN1)CO2 | 159.214 | 40.4221 | -1.2623 | 3 | 3 | 19 | 48.62 |
OCC1=CCNNS1(=O)=O | O=S1(=O)NNCC=C1CO | false | CCC1CCCCC1(C)C | O=S1(=O)C=CCNN1 | 164.186 | 35.227 | -1.6998 | 4 | 3 | 18 | 78.43 |
CCC1=CSC(CC=O)=N1 | CCc1csc(CC=O)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 155.222 | 41.26 | 1.4469 | 3 | 0 | 19 | 29.96 |
ONC(=S)N1CC(C1)C#C | C#CC1CN(C(=S)NO)C1 | false | CCC1CC(C(C)CC)C1 | C1CNC1 | 156.21 | 41.4162 | -0.1849 | 2 | 2 | 18 | 35.5 |
O=S1(=O)OC2C3NC3CC12 | O=S1(=O)OC2C3NC3CC21 | false | CC1(C)CC2C3CC3CC21 | O=S1(=O)OC2C3NC3CC21 | 161.182 | 32.9095 | -1.1723 | 4 | 1 | 17 | 65.31 |
C=C1NC(=S)NN=CC=C1 | C=C1C=CC=NNC(=S)N1 | false | CC1CCCCCC(C)C1 | C=C1C=CC=NNC(=S)N1 | 153.21 | 45.6414 | 0.5198 | 2 | 2 | 17 | 36.42 |
CN1C=CC=CN(N)C1=S | CN1C=CC=CN(N)C1=S | true | CC1CCCCC(C)C1C | S=C1NC=CC=CN1 | 155.226 | 44.6674 | 0.4198 | 2 | 1 | 19 | 32.5 |
CC1C2CN2S(=O)(=O)C1=C | C=C1C(C)C2CN2S1(=O)=O | false | CC1C2CC2C(C)(C)C1C | C=C1CC2CN2S1(=O)=O | 159.21 | 37.7178 | 0.1638 | 2 | 0 | 19 | 37.15 |
OC1=CC2=C(SC=C2)C=N1 | Oc1cc2ccsc2cn1 | false | CC1CCC2CCCC2C1 | c1cc2ccsc2cn1 | 151.19 | 41.2848 | 2.0019 | 3 | 1 | 15 | 33.12 |
CC12CC1C=CN2C(N)=S | CC12CC1C=CN2C(N)=S | true | CC(C)C1CCC2CC21C | C1=CC2CC2N1 | 154.238 | 44.2764 | 0.8379 | 1 | 1 | 20 | 29.26 |
CC1CC2=C(N1)OC(=O)S2 | CC1Cc2sc(=O)oc2N1 | false | CC1CC2CC(C)CC2C1 | O=c1oc2c(s1)CCN2 | 157.194 | 39.6437 | 1.0578 | 4 | 1 | 17 | 42.24 |
CC1=NN(N2CC2)C(=O)S1 | Cc1nn(N2CC2)c(=O)s1 | false | CC1CC(C)C(C2CC2)C1 | O=c1scnn1N1CC1 | 157.198 | 39.062 | -0.43518 | 5 | 0 | 17 | 37.9 |
CNC1=CN=C(S1)C(C)=O | CNc1cnc(C(C)=O)s1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 156.21 | 41.6652 | 1.3874 | 4 | 1 | 18 | 41.99 |
O=S1(=O)CCC2=NNCC12 | O=S1(=O)CCC2=NNCC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CCC2=NNCC21 | 160.198 | 37.6295 | -0.8673 | 4 | 1 | 18 | 58.53 |
CC1N2C(=S)NC(=O)C12C | CC1N2C(=S)NC(=O)C12C | true | CC1CC(C)C2(C)C(C)C12 | O=C1NC(=S)N2CC12 | 156.21 | 40.4467 | -0.1361 | 2 | 1 | 18 | 32.11 |
C1CC2=NSN=C2C2NC12 | C1CC2NC2c2nsnc21 | false | C1CC2CCC3CC3C2C1 | C1CC2NC2c2nsnc21 | 153.21 | 37.8947 | 0.4972 | 4 | 1 | 17 | 47.72 |
C=C(CC=O)C1=CSC=N1 | C=C(CC=O)c1cscn1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 153.206 | 41.829 | 1.7453 | 3 | 0 | 17 | 29.96 |
CS(=O)(=O)C1CN=C(N)C1 | CS(=O)(=O)C1CN=C(N)C1 | true | CC1CCC(C(C)(C)C)C1 | C1=NCCC1 | 162.214 | 39.7382 | -0.8395 | 4 | 1 | 20 | 72.52 |
CC=C(NC(N)=S)C1CC1 | CC=C(NC(N)=S)C1CC1 | true | CCC(CC(C)C)C1CC1 | C1CC1 | 156.254 | 46.4021 | 1.1334 | 1 | 2 | 22 | 38.05 |
CC1=C(N)C(CC=O)=NS1 | Cc1snc(CC=O)c1N | false | CCCC1CCC(C)C1C | c1cnsc1 | 156.21 | 41.0314 | 0.77512 | 4 | 1 | 18 | 55.98 |
CN(CC=C)CS(N)(=O)=O | C=CCN(C)CS(N)(=O)=O | false | CCCC(C)CC(C)(C)C | 164.23 | 40.8012 | -0.6498 | 3 | 1 | 22 | 63.4 | |
CC1C=COC2=NSN=C12 | CC1C=COc2nsnc21 | false | CC1CCCC2CCCC12 | C1=COc2nsnc2C1 | 154.194 | 38.092 | 1.5477 | 4 | 0 | 16 | 35.01 |
CC=C1CCS(=O)(=O)CO1 | CC=C1CCS(=O)(=O)CO1 | true | CCC1CCC(C)(C)CC1 | C=C1CCS(=O)(=O)CO1 | 162.21 | 38.1128 | 0.6828 | 3 | 0 | 20 | 43.37 |
OCC1OCC(=C)S1(=O)=O | C=C1COC(CO)S1(=O)=O | false | CCC1CCC(C)C1(C)C | C=C1COCS1(=O)=O | 164.182 | 34.8856 | -0.7365 | 4 | 1 | 18 | 63.6 |
NC(=S)N1C2CCC(=C)C12 | C=C1CCC2C1N2C(N)=S | false | CC(C)C1C2CCC(C)C21 | C=C1CCC2NC12 | 154.238 | 44.5744 | 0.6328 | 1 | 1 | 20 | 29.03 |
CN1N=CC(=C)CNC1=S | C=C1C=NN(C)C(=S)NC1 | false | CC1CCC(C)C(C)CC1 | C=C1C=NNC(=S)NC1 | 155.226 | 45.9957 | 0.3483 | 2 | 1 | 19 | 27.63 |
C1NC=NCC2=CSN=C12 | C1=NCc2csnc2CN1 | false | C1CCC2CCCC2CC1 | C1=NCc2csnc2CN1 | 153.21 | 41.1497 | 0.7746 | 4 | 1 | 17 | 37.28 |
O=CN1CC1C1=CSN=C1 | O=CN1CC1c1cnsc1 | false | CCC1CC1C1CCCC1 | c1nscc1C1CN1 | 154.194 | 37.625 | 0.6562 | 3 | 0 | 16 | 32.97 |
C1CC(C=C1)C1=NN=NS1 | C1=CC(c2nnns2)CC1 | false | C1CCC(C2CCCC2)C1 | C1=CC(c2nnns2)CC1 | 153.21 | 38.819 | 1.3667 | 4 | 0 | 17 | 38.67 |
CC12CC(O1)C1=CSN=C21 | CC12CC(O1)c1csnc12 | false | CC12CC(C1)C1CCCC12 | c1snc2c1C1CC2O1 | 153.206 | 37.909 | 1.8333 | 3 | 0 | 17 | 22.12 |
C=CCCNC1=NSN=C1 | C=CCCNc1cnsn1 | false | CCCCCC1CCCC1 | c1cnsn1 | 155.226 | 43.2127 | 1.5261 | 4 | 1 | 19 | 37.81 |
OCC12CC1NC(=S)NC2 | OCC12CNC(=S)NC1C2 | false | CCC12CCC(C)CC1C2 | S=C1NCC2CC2N1 | 158.226 | 41.6602 | -0.7849 | 2 | 3 | 20 | 44.29 |
CC1OC2CC1(C)S2(=O)=O | CC1OC2CC1(C)S2(=O)=O | true | CC1CC2CC1(C)C2(C)C | O=S1(=O)C2COC1C2 | 162.21 | 36.2768 | 0.3084 | 3 | 0 | 20 | 43.37 |
CN=CN(N)S(=O)(=O)C=C | C=CS(=O)(=O)N(N)C=NC | false | CCCC(C)C(C)(C)CC | 163.202 | 39.5592 | -0.7065 | 4 | 1 | 19 | 75.76 | |
CC#CCC1=CNC(=O)S1 | CC#CCc1c[nH]c(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1[nH]ccs1 | 153.206 | 42.0937 | 1.0022 | 2 | 1 | 17 | 32.86 |
C=CC1CNC(=S)NC1=O | C=CC1CNC(=S)NC1=O | true | CCC1CCC(C)CC1C | O=C1CCNC(=S)N1 | 156.21 | 42.4304 | -0.2071 | 2 | 2 | 18 | 41.13 |
CC1=C(C=CS1)C(O)C=C | C=CC(O)c1ccsc1C | false | CCC(C)C1CCCC1C | c1ccsc1 | 154.234 | 44.2128 | 2.27592 | 2 | 1 | 20 | 20.23 |
CC1CC(O1)S(=O)(=O)C#C | C#CS(=O)(=O)C1CC(C)O1 | false | CCC(C)(C)C1CC(C)C1 | C1COC1 | 160.194 | 36.7048 | 0.1268 | 3 | 0 | 18 | 43.37 |
CN(CC(C)=O)S(C)(=O)=O | CC(=O)CN(C)S(C)(=O)=O | false | CC(C)CC(C)C(C)(C)C | 165.214 | 38.1548 | -0.5332 | 3 | 0 | 21 | 54.45 | |
CNC1=NS(=O)(=O)C(=C)N1 | C=C1NC(NC)=NS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | C=C1NC=NS1(=O)=O | 161.186 | 37.6902 | -1.034 | 4 | 2 | 17 | 70.56 |
OC1CNC(C#C)S1(=O)=O | C#CC1NCC(O)S1(=O)=O | false | CCC1CCC(C)C1(C)C | O=S1(=O)CCNC1 | 161.182 | 35.5503 | -1.7179 | 4 | 2 | 17 | 66.4 |
CC1=CC(Cl)=C(NC=O)S1 | Cc1cc(Cl)c(NC=O)s1 | false | CCCC1CC(C)CC1C | c1ccsc1 | 175.64 | 43.7527 | 2.27822 | 2 | 1 | 16 | 29.1 |
O=CC(=O)NC1=CSC=C1 | O=CC(=O)Nc1ccsc1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 155.178 | 39.0127 | 0.8855 | 3 | 1 | 15 | 46.17 |
NC1CC2=CSN=C2C1=C | C=C1c2nscc2CC1N | false | CC1CC2CCCC2C1C | C=C1CCc2csnc21 | 152.222 | 42.8274 | 1.0397 | 3 | 1 | 18 | 38.91 |
CC1CC1CS(=O)(=O)C#C | C#CS(=O)(=O)CC1CC1C | false | CCC(C)(C)CC1CC1C | C1CC1 | 158.222 | 39.8908 | 0.6479 | 2 | 0 | 20 | 34.14 |
NCCNC1=CC(Cl)=CS1 | NCCNc1cc(Cl)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 176.672 | 46.8731 | 1.7721 | 3 | 2 | 19 | 38.05 |
C=C1NS(=O)(=O)N=CC=C1 | C=C1C=CC=NS(=O)(=O)N1 | false | CC1CCCCC(C)(C)C1 | C=C1C=CC=NS(=O)(=O)N1 | 158.182 | 38.8275 | -0.0249 | 2 | 1 | 16 | 58.53 |
O=S(=O)(COCC#C)C#N | C#CCOCS(=O)(=O)C#N | false | CCCCCC(C)(C)CC | 159.166 | 34.1848 | -0.51042 | 4 | 0 | 15 | 67.16 | |
CC1=CSC=C1COC=C | C=COCc1cscc1C | false | CCCCC1CCCC1C | c1ccsc1 | 154.234 | 44.042 | 2.71662 | 2 | 0 | 20 | 9.23 |
CC(O)C1=CS(=O)(=O)N=C1 | CC(O)C1=CS(=O)(=O)N=C1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)C=CC=N1 | 161.182 | 37.1756 | -0.3347 | 3 | 1 | 17 | 66.73 |
C=CN1SC=C(C#N)C1=N | C=Cn1scc(C#N)c1=N | false | CCC1CCC(CC)C1C | N=c1ccs[nH]1 | 151.194 | 39.2657 | 1.00125 | 4 | 1 | 15 | 52.57 |
CN(N=CC#C)S(C)(=O)=O | C#CC=NN(C)S(C)(=O)=O | false | CCCCC(C)C(C)(C)C | 160.198 | 39.9318 | -0.5032 | 3 | 0 | 18 | 49.74 | |
CCC1=NN(C)S(=O)(=O)C1 | CCC1=NN(C)S(=O)(=O)C1 | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CC=NN1 | 162.214 | 39.2758 | 0.0276 | 3 | 0 | 20 | 49.74 |
NC(=S)NC1(CNC1)C=O | NC(=S)NC1(C=O)CNC1 | false | CCC1(CC(C)C)CCC1 | C1CNC1 | 159.214 | 41.5858 | -1.6395 | 3 | 3 | 19 | 67.15 |
CC12NCS(=O)(=O)C1C2O | CC12NCS(=O)(=O)C1C2O | true | CC1C2C(C)(C)CCC12C | O=S1(=O)CNC2CC21 | 163.198 | 35.1223 | -1.5363 | 4 | 2 | 19 | 66.4 |
CC(O)C(C)C1=NN=NS1 | CC(O)C(C)c1nnns1 | false | CC(C)C(C)C1CCCC1 | c1nnns1 | 159.214 | 37.7998 | 0.4174 | 5 | 1 | 19 | 58.9 |
ON=C1SNC(=C1)N1CC1 | ON=c1cc(N2CC2)[nH]s1 | false | CCC1CCC(C2CC2)C1 | N=c1cc(N2CC2)[nH]s1 | 157.198 | 38.2322 | 0.1861 | 4 | 2 | 17 | 51.39 |
CN1C(CN)C2=NSC=C12 | CN1c2csnc2C1CN | false | CCC1C(C)C2CCCC12 | c1snc2c1NC2 | 155.226 | 42.3124 | 0.5927 | 4 | 1 | 19 | 42.15 |
O1C=CC(=C1)C1=CSC=N1 | c1cc(-c2cscn2)co1 | false | C1CCC(C2CCCC2)C1 | c1cc(-c2cscn2)co1 | 151.19 | 39.816 | 2.4031 | 3 | 0 | 15 | 26.03 |
OCC1=COCS(=O)(=O)C1 | O=S1(=O)COC=C(CO)C1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CC=COC1 | 164.182 | 34.9076 | -0.7349 | 4 | 1 | 18 | 63.6 |
CC1=C2C(NC2=NS1)C#N | Cc1snc2c1C(C#N)N2 | false | CCC1CC2CCC(C)C12 | c1snc2c1CN2 | 151.194 | 38.8277 | 1.4417 | 4 | 1 | 15 | 48.71 |
C=C1CC(=C)NS(=O)(=O)N1 | C=C1CC(=C)NS(=O)(=O)N1 | true | CC1CC(C)CC(C)(C)C1 | C=C1CC(=C)NS(=O)(=O)N1 | 160.198 | 38.0882 | -0.1585 | 2 | 2 | 18 | 58.2 |
NN=C1C(O)=CNC=C1Cl | NN=c1c(O)c[nH]cc1Cl | false | CCC1C(C)CCCC1C | N=c1cc[nH]cc1 | 159.576 | 37.2179 | 0.1481 | 3 | 3 | 16 | 74.4 |
CC1=C2C(NC2(C)C)=NS1 | Cc1snc2c1C(C)(C)N2 | false | CC1CCC2CC(C)(C)C12 | c1snc2c1CN2 | 154.238 | 43.4997 | 2.11212 | 3 | 1 | 20 | 24.92 |
COS(=O)(=O)C(C)C1CN1 | COS(=O)(=O)C(C)C1CN1 | true | CCC(C)(C)C(C)C1CC1 | C1CN1 | 165.214 | 37.1815 | -0.6771 | 4 | 1 | 21 | 65.31 |
CCNCC1CS(=O)(=O)N1 | CCNCC1CS(=O)(=O)N1 | true | CCCCC1CC(C)(C)C1 | O=S1(=O)CCN1 | 164.23 | 39.2542 | -1.1025 | 3 | 2 | 22 | 58.2 |
C=CN1SC(=O)C=C1C#N | C=Cn1sc(=O)cc1C#N | false | CCC1CC(C)CC1CC | O=c1cc[nH]s1 | 152.178 | 39.681 | 0.88198 | 4 | 0 | 14 | 45.79 |
CC=CC1=C(C=NS1)C#C | C#Cc1cnsc1C=CC | false | CCCC1CCCC1CC | c1cnsc1 | 149.218 | 44.757 | 2.1575 | 2 | 0 | 17 | 12.89 |
NC1CC(=C)C2=C1SN=C2 | C=C1CC(N)c2sncc21 | false | CC1CC(C)C2CCCC12 | C=C1CCc2sncc21 | 152.222 | 42.6934 | 1.5598 | 3 | 1 | 18 | 38.91 |
C=C1CC=CCOS1(=O)=O | C=C1CC=CCOS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1CC=CCOS1(=O)=O | 160.194 | 37.7688 | 0.8064 | 3 | 0 | 18 | 43.37 |
C=CN1SC(C=C1)=NN=C | C=Cn1ccc(=NN=C)s1 | false | CCCC1CCC(CC)C1 | N=c1cc[nH]s1 | 153.21 | 43.808 | 1.1664 | 4 | 0 | 17 | 29.65 |
CN1C=C(Cl)C(N)=C1C=C | C=Cc1c(N)c(Cl)cn1C | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 156.616 | 44.9264 | 1.9037 | 2 | 1 | 19 | 30.95 |
CON(C=N)C1=CC=NS1 | CON(C=N)c1ccns1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 157.198 | 40.3857 | 1.11797 | 4 | 1 | 17 | 49.21 |
NC1=C(Cl)C2=C(S1)C=NN2 | Nc1sc2cn[nH]c2c1Cl | false | CC1CC2CCCC2C1C | c1cc2[nH]ncc2s1 | 173.628 | 43.3931 | 1.86 | 3 | 2 | 14 | 54.7 |
N#CCCCC1=CSN=C1 | N#CCCCc1cnsc1 | false | CCCCCC1CCCC1 | c1cnsc1 | 152.222 | 40.665 | 1.98938 | 3 | 0 | 18 | 36.68 |
CCNC(=S)NCC(C)=O | CCNC(=S)NCC(C)=O | true | CCCC(C)CCC(C)C | 160.242 | 44.9584 | 0.0594 | 2 | 2 | 22 | 41.13 | |
NS(=O)(=O)C(C=C)=CC#N | C=CC(=CC#N)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 158.182 | 37.0002 | -0.13162 | 3 | 1 | 16 | 83.95 | |
CN1C(O)=CC(Cl)=C1C#N | Cn1c(O)cc(Cl)c1C#N | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 156.572 | 36.8028 | 1.25578 | 3 | 1 | 15 | 48.95 |
CCC(CO)NS(C)(=O)=O | CCC(CO)NS(C)(=O)=O | true | CCC(CC)CC(C)(C)C | 167.23 | 39.1443 | -0.6935 | 3 | 2 | 23 | 66.4 | |
NCC1OS(=O)(=O)C2CC12 | NCC1OS(=O)(=O)C2CC12 | true | CCC1CC(C)(C)C2CC12 | O=S1(=O)OCC2CC21 | 163.198 | 34.7422 | -0.9378 | 4 | 1 | 19 | 69.39 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.