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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CNNS(=O)(=O)C(C)C1(C)CCC1 | CNNS(=O)(=O)C(C)C1(C)CCC1 | true | CCCC(C)(C)C(C)C1(C)CCC1 | C1CCC1 | 206.311 | 52.5352 | 0.6189 | 3 | 2 | 31 | 58.2 |
CC1NC2CC1C1=C2C(=O)SN1C | CC1NC2CC1c1c2c(=O)sn1C | false | CC1CC2CC1C1C(C)CC(C)C21 | O=c1s[nH]c2c1C1CC2CN1 | 196.275 | 52.2567 | 0.9669 | 4 | 1 | 25 | 34.03 |
CC12CC1CCCC2C1=CN=NS1 | CC12CC1CCCC2c1cnns1 | false | CC12CC1CCCC2C1CCCC1 | c1nnsc1C1CCCC2CC21 | 194.303 | 52.715 | 2.8318 | 3 | 0 | 27 | 25.78 |
CC12CC1OC=C(O2)C1=NN=CS1 | CC12CC1OC=C(c1nncs1)O2 | false | CC12CC(C3CCCC3)CCC1C2 | C1=C(c2nncs2)OC2CC2O1 | 196.231 | 46.866 | 1.4143 | 5 | 0 | 21 | 44.24 |
CC1=C(NC(CO)C#N)SC(N)=C1 | Cc1cc(N)sc1NC(C#N)CO | false | CCC(CC)CC1CC(C)CC1C | c1ccsc1 | 197.263 | 53.5779 | 0.9351 | 5 | 3 | 24 | 82.07 |
CC(N)C1C2C(C)N2C(=S)NC1=N | CC(N)C1C(=N)NC(=S)N2C(C)C12 | false | CC(C)C1C(C)CC(C)C2C(C)C12 | N=C1CC2CN2C(=S)N1 | 198.295 | 55.6888 | -0.11213 | 3 | 3 | 27 | 64.91 |
CC12CC1NC(C2)=NOS(C)(=O)=O | CC12CC(=NOS(C)(=O)=O)NC1C2 | false | CC(C)(C)CCC1CC2CC2(C)C1 | N=C1CC2CC2N1 | 204.251 | 47.6285 | 0.048 | 4 | 1 | 25 | 67.76 |
OC1C(NC(C#C)S1(=O)=O)=CC#N | C#CC1NC(=CC#N)C(O)S1(=O)=O | false | CCCC1CC(CC)C(C)(C)C1C | C=C1CS(=O)(=O)CN1 | 198.203 | 44.3793 | -1.31042 | 5 | 2 | 19 | 90.19 |
OC(=C)C=C(C#C)C1=C(Cl)C=CN1 | C#CC(=CC(=C)O)c1[nH]ccc1Cl | false | CCC(CC(C)C)C1CCCC1C | c1cc[nH]c1 | 193.633 | 54.3815 | 2.7564 | 1 | 2 | 21 | 36.02 |
CC1C(O)C2=C(N1C)C(C)=C(C)S2 | Cc1sc2c(c1C)N(C)C(C)C2O | false | CC1CC2C(C)C(C)C(C)C2C1C | c1cc2c(s1)CCN2 | 197.303 | 56.6178 | 2.23664 | 3 | 1 | 28 | 23.47 |
NC(=S)N1C(CO)C11CCCC1=C | C=C1CCCC12C(CO)N2C(N)=S | false | CCC1C(C(C)C)C12CCCC2C | C=C1CCCC12CN2 | 198.291 | 55.2202 | 0.3854 | 2 | 2 | 27 | 49.26 |
CC(=C)C#CC1CCN1C(=S)NN | C=C(C)C#CC1CCN1C(=S)NN | false | CCC(C)C1CCC1CCC(C)C | C1CNC1 | 195.291 | 57.6221 | 0.3884 | 2 | 2 | 26 | 41.29 |
N=C1NC(=CS1)C(NC=O)C1CC1 | N=c1[nH]c(C(NC=O)C2CC2)cs1 | false | CCCC(C1CC1)C1CCC(C)C1 | N=c1[nH]c(CC2CC2)cs1 | 197.263 | 49.1891 | 0.75277 | 3 | 3 | 24 | 68.74 |
NC1=NSC2=C1OC1CCOCC21 | Nc1nsc2c1OC1CCOCC21 | false | CC1CCC2C1CC1CCCCC12 | c1nsc2c1OC1CCOCC21 | 198.247 | 49.1194 | 0.9902 | 5 | 1 | 23 | 57.37 |
CC1=CC=C(S1)C1(C)C=NNC=N1 | Cc1ccc(C2(C)C=NNC=N2)s1 | false | CC1CCC(C2(C)CCCCC2)C1 | C1=NNC=NC1c1cccs1 | 193.275 | 56.5277 | 1.88902 | 4 | 1 | 24 | 36.75 |
NC1CC2=C(O)SC=C2NNC1=N | N=C1NNc2csc(O)c2CC1N | false | CC1CCC2CCC(C)C2CC1C | N=C1CCc2cscc2NN1 | 198.251 | 52.1483 | 0.23087 | 5 | 5 | 23 | 94.16 |
CC1(NCC2CC12O)S(=O)(=O)C=C | C=CS(=O)(=O)C1(C)NCC2CC21O | false | CCC(C)(C)C1(C)CCC2CC21C | C1NCC2CC12 | 203.263 | 48.5813 | -0.3849 | 4 | 2 | 26 | 66.4 |
CC1NC2(CNC3=C2SN=C3)C1O | CC1NC2(CNc3cnsc32)C1O | false | CC1CC2(CCC3CCCC32)C1C | c1nsc2c1NCC21CCN1 | 197.263 | 50.8862 | 0.1165 | 5 | 3 | 24 | 57.18 |
OC(C=C)C1=NC=C(ONC=O)S1 | C=CC(O)c1ncc(ONC=O)s1 | false | CCCCC1CCC(C(C)CC)C1 | c1cscn1 | 200.219 | 47.0985 | 0.4023 | 5 | 2 | 21 | 71.45 |
S=C1NNCCC2N1C21CON=C1 | S=C1NNCCC2N1C21C=NOC1 | false | CC1CCCCC2C1C21CCCC1 | S=C1NNCCC2N1C21C=NOC1 | 198.251 | 51.1554 | -0.7918 | 4 | 2 | 23 | 48.66 |
CC(C)=CCC(N)C=NNC(N)=S | CC(C)=CCC(N)C=NNC(N)=S | true | CC(C)CCCC(C)CCC(C)C | 200.311 | 60.4365 | 0.489 | 3 | 3 | 29 | 76.43 | |
CCC1=C2C3OC(CC3N)C2=CS1 | CCc1scc2c1C1OC2CC1N | false | CCC1CCC2C3CC(C)C(C3)C12 | c1scc2c1C1CCC2O1 | 195.287 | 52.8564 | 2.1539 | 3 | 1 | 26 | 35.25 |
CC1=CC(OC1)C1=NN(N)C(=O)S1 | CC1=CC(c2nn(N)c(=O)s2)OC1 | false | CC1CCC(C2CC(C)C(C)C2)C1 | O=c1[nH]nc(C2C=CCO2)s1 | 199.235 | 48.9744 | 0.0362 | 6 | 1 | 22 | 70.14 |
NCC(CC#C)NS(=O)(=O)NC=C | C#CCC(CN)NS(=O)(=O)NC=C | false | CCCC(CC)CC(C)(C)CCC | 203.267 | 51.6806 | -1.0955 | 3 | 3 | 26 | 84.22 | |
NC1=C(OCC#C)SC2=C1C=CC2 | C#CCOc1sc2c(c1N)C=CC2 | false | CCCCC1CC2CCCC2C1C | C1=Cc2ccsc2C1 | 191.255 | 55.7974 | 1.9116 | 3 | 1 | 22 | 35.25 |
CC1(CC(O)C#C)NC(=S)NC1=O | C#CC(O)CC1(C)NC(=S)NC1=O | false | CCC(C)CC1(C)CC(C)CC1C | O=C1CNC(=S)N1 | 198.247 | 51.7382 | -0.8664 | 3 | 3 | 23 | 61.36 |
CN=CN(C=C)C(=S)NOCCN | C=CN(C=NC)C(=S)NOCCN | false | CCCCCC(C)C(CC)CCC | 202.283 | 57.1921 | -0.1452 | 4 | 2 | 27 | 62.88 | |
NC1=CSC2=C1CC1=C2CON=C1 | Nc1csc2c1CC1=C2CON=C1 | false | CC1CCC2C1CC1CCCCC12 | C1=NOCC2=C1Cc1ccsc12 | 192.243 | 53.7994 | 1.656 | 4 | 1 | 21 | 47.61 |
CC1OCC2C1C(C)ONS2(=O)=O | CC1OCC2C1C(C)ONS2(=O)=O | true | CC1CCC2C1C(C)CCC2(C)C | O=S1(=O)NOCC2COCC21 | 207.251 | 45.2945 | -0.357 | 4 | 1 | 26 | 64.63 |
CN(C)C1=NC=C(S1)C(CN)C#C | C#CC(CN)c1cnc(N(C)C)s1 | false | CCC(CC)C1CCC(C(C)C)C1 | c1cscn1 | 195.291 | 57.0694 | 0.8846 | 4 | 1 | 26 | 42.15 |
COC1C2COCS(=O)(=O)N(N)C12 | COC1C2COCS(=O)(=O)N(N)C21 | false | CCC1C2CCCC(C)(C)C(C)C12 | O=S1(=O)COCC2CC2N1 | 208.239 | 43.8402 | -1.507 | 5 | 1 | 25 | 81.86 |
CC(C#C)N1CS(=O)(=O)CN=CN1 | C#CC(C)N1CS(=O)(=O)CN=CN1 | false | CCC(C)C1CCCCC(C)(C)C1 | O=S1(=O)CN=CNNC1 | 201.251 | 50.4155 | -0.8136 | 5 | 1 | 24 | 61.77 |
CC1=CSC=C1CC=NNCC#N | Cc1cscc1CC=NNCC#N | false | CCCCCCCC1CCCC1C | c1ccsc1 | 193.275 | 54.8677 | 1.698 | 4 | 1 | 24 | 48.18 |
CCCC12C(CS1(=O)=O)COC2=C | C=C1OCC2CS(=O)(=O)C12CCC | false | CCCC12C(C)CCC1CC2(C)C | C=C1OCC2CS(=O)(=O)C12 | 202.275 | 50.0078 | 1.1138 | 3 | 0 | 27 | 43.37 |
CNCC1C2CS(=O)(=O)C(=NO)N12 | CNCC1C2CS(=O)(=O)C(=NO)N12 | true | CCCC1C2CC(C)(C)C(CC)C12 | N=C1N2CC2CS1(=O)=O | 205.239 | 46.35 | -1.5678 | 5 | 2 | 24 | 81.77 |
CC1CCC(NC(=S)N1C)C1CO1 | CC1CCC(C2CO2)NC(=S)N1C | false | CC1CCC(C2CC2)CC(C)C1C | S=C1NCCCC(C2CO2)N1 | 200.307 | 55.7207 | 0.7424 | 2 | 1 | 29 | 27.8 |
NC1=NC2=C(S1)N1CC3CN2C3C1 | Nc1nc2c(s1)N1CC3CN2C3C1 | false | CC1CC2C3CC4CC(C4C3)C2C1 | c1nc2c(s1)N1CC3CN2C3C1 | 194.263 | 53.3634 | 0.3637 | 5 | 1 | 23 | 45.39 |
CC1=C(CO)C2=C(CC(C)=CO2)S1 | CC1=COc2c(sc(C)c2CO)C1 | false | CCC1C(C)CC2CC(C)CCC21 | C1=COc2ccsc2C1 | 196.271 | 53.0678 | 2.38752 | 3 | 1 | 25 | 29.46 |
OCC12OC=CC1CNC(=S)NO2 | OCC12OC=CC1CNC(=S)NO2 | true | CCC12CCCC1CCC(C)CC2 | S=C1NCC2C=COC2ON1 | 202.235 | 48.3532 | -0.7556 | 4 | 3 | 23 | 62.75 |
NCCC=CC1C=CNC(=S)N1O | NCCC=CC1C=CNC(=S)N1O | true | CCCCCC1CCCC(C)C1C | S=C1NC=CCN1 | 199.279 | 55.0986 | 0.353 | 3 | 3 | 26 | 61.52 |
CC1(N)CS(=O)(=O)N(C=N)C2CC12 | CC1(N)CS(=O)(=O)N(C=N)C2CC21 | false | CCC1C2CC2C(C)(C)CC1(C)C | O=S1(=O)CCC2CC2N1 | 203.267 | 48.8969 | -0.65523 | 4 | 2 | 26 | 87.25 |
CC(N)C1(C)C(C)C2=NC(=N)SN12 | CC(N)C1(C)C(C)c2nc(=N)sn21 | false | CC1CC2C(C)C(C)(C(C)C)C2C1 | N=c1nc2n(s1)CC2 | 198.295 | 51.6711 | 0.60357 | 5 | 2 | 27 | 67.69 |
CC1(C2C=CCN12)C1=NOC=C1Cl | CC1(c2nocc2Cl)C2C=CCN21 | false | CC1CCCC1C1(C)C2CCCC21 | C1=CC2C(c3ccon3)N2C1 | 196.637 | 48.499 | 1.7972 | 3 | 0 | 22 | 29.04 |
NC1C2CN2N(C=C)C(=S)NC1=C | C=CN1C(=S)NC(=C)C(N)C2CN21 | false | CCC1C(C)CC(C)C(C)C2CC12 | C=C1CC2CN2NC(=S)N1 | 196.279 | 55.3791 | -0.2398 | 3 | 2 | 25 | 44.3 |
CC=C(CNN=C)C1OCS1(=O)=O | C=NNCC(=CC)C1OCS1(=O)=O | false | CCCCC(CC)C1CCC1(C)C | O=S1(=O)COC1 | 204.251 | 49.9685 | -0.1335 | 5 | 1 | 25 | 67.76 |
NC(=O)C(O)C1NS(=O)(=O)CC=C1 | NC(=O)C(O)C1C=CCS(=O)(=O)N1 | false | CC(C)C(C)C1CCCC(C)(C)C1 | O=S1(=O)CC=CCN1 | 206.223 | 45.0517 | -2.3096 | 4 | 3 | 23 | 109.49 |
C=CC(=N)NC1=CNC(=O)S1(=O)=O | C=CC(=N)NC1=CNC(=O)S1(=O)=O | true | CCC(C)CC1CCC(C)C1(C)C | O=C1NC=CS1(=O)=O | 201.207 | 46.5939 | -0.32383 | 4 | 3 | 20 | 99.12 |
ONC(=O)NN1CCS(=O)(=O)CC1 | O=C(NO)NN1CCS(=O)(=O)CC1 | false | CCC(C)CC1CCC(C)(C)CC1 | O=S1(=O)CCNCC1 | 209.227 | 43.6807 | -1.6798 | 5 | 3 | 24 | 98.74 |
CC1C2NC(=S)NOCC(C)(O)C12 | CC1C2NC(=S)NOCC(C)(O)C12 | true | CC1CCCC(C)(C)C2C(C)C2C1 | S=C1NOCCC2CC2N1 | 202.279 | 51.8872 | -0.2188 | 3 | 3 | 27 | 53.52 |
CC1(C)NC(=O)C2=CSC=C2C1=O | CC1(C)NC(=O)c2cscc2C1=O | false | CC1CC(C)(C)C(C)C2CCCC12 | O=C1CNC(=O)c2cscc21 | 195.243 | 50.1947 | 1.4528 | 3 | 1 | 22 | 46.17 |
CC(C1=NN=CS1)C(C)(C#C)C#C | C#CC(C)(C#C)C(C)c1nncs1 | false | CCC(C)(CC)C(C)C1CCCC1 | c1nncs1 | 190.271 | 54.097 | 1.9143 | 3 | 0 | 23 | 25.78 |
CCCC1=C2SC(=NC2=CS1)C#C | C#Cc1nc2csc(CCC)c2s1 | false | CCCC1CCC2CC(CC)CC12 | c1nc2cscc2s1 | 207.323 | 59.427 | 3.2916 | 3 | 0 | 22 | 12.89 |
NCC1=CN(CCO)C(S1)=NC=N | N=CN=c1sc(CN)cn1CCO | false | CCCC1CC(CC)CC1CCC | N=c1[nH]ccs1 | 200.267 | 51.6329 | -0.49163 | 5 | 3 | 25 | 87.39 |
OCC1=CN2C=C(Cl)C(=O)OC2=N1 | O=c1oc2nc(CO)cn2cc1Cl | false | CCC1CC2CC(C)C(C)CC2C1 | O=c1ccn2ccnc2o1 | 200.581 | 44.6608 | 0.4332 | 5 | 1 | 18 | 67.74 |
CCC1=NN2C=CSC2=NC1C#N | CCC1=NN2C=CSC2=NC1C#N | true | CCC1CC2CCCC2CC1CC | C1=CN2N=CCN=C2S1 | 192.247 | 53.132 | 1.53418 | 5 | 0 | 21 | 51.75 |
CC1C(=O)C2(CN2)C(C#N)S1(=O)=O | CC1C(=O)C2(CN2)C(C#N)S1(=O)=O | true | CCC1C(C)(C)C(C)C(C)C12CC2 | O=C1CS(=O)(=O)CC12CN2 | 200.219 | 43.5235 | -1.39342 | 5 | 1 | 21 | 96.94 |
CCCC(=O)C(=O)C1=NC(=N)SN1 | CCCC(=O)C(=O)c1nc(=N)s[nH]1 | false | CCCC(C)C(C)C1CCC(C)C1 | N=c1nc[nH]s1 | 199.235 | 46.5649 | 0.50257 | 5 | 2 | 22 | 86.67 |
CN=C1NCC#CS(=O)(=O)CNN1 | CN=C1NCC#CS(=O)(=O)CNN1 | true | CCC1CCCCC(C)(C)CCC1 | N=C1NCC#CS(=O)(=O)CNN1 | 202.239 | 49.1959 | -1.9972 | 4 | 3 | 23 | 82.59 |
O=S1(=O)COC2C3NC3C3(CC3)C12 | O=S1(=O)COC2C3NC3C3(CC3)C21 | false | CC1(C)CCC2C3CC3C3(CC3)C21 | O=S1(=O)COC2C3NC3C3(CC3)C21 | 201.247 | 44.8265 | -0.7397 | 4 | 1 | 24 | 65.31 |
OC1=CC2=C(NNC(=N)N3CC23)S1 | N=C1NNc2sc(O)cc2C2CN12 | false | CC1CC2CCC(C)C3CC3C2C1 | N=C1NNc2sccc2C2CN12 | 196.235 | 49.9159 | 0.67527 | 4 | 4 | 21 | 71.15 |
C1C2OC3=C(COC4=C3C=NS4)C12 | c1nsc2c1C1=C(CO2)C2CC2O1 | false | C1CC2CCC3C4CC4CC3C2C1 | c1nsc2c1C1=C(CO2)C2CC2O1 | 193.227 | 47.509 | 1.6653 | 4 | 0 | 20 | 31.35 |
OCC(=C)OC1CN(N=C)S1(=O)=O | C=NN1CC(OC(=C)CO)S1(=O)=O | false | CCC(C)CC1CC(CC)C1(C)C | O=S1(=O)CCN1 | 206.223 | 46.2736 | -0.9039 | 5 | 1 | 23 | 79.2 |
CC1NC(=S)N2C(C#N)C12CC=C | C=CCC12C(C)NC(=S)N1C2C#N | false | CCCC12C(C)CC(C)C1C2CC | S=C1NCC2CN12 | 193.275 | 53.9807 | 0.78568 | 2 | 1 | 24 | 38.83 |
O=CC1=CC2=NSC(=C2)C=NN=C1 | O=CC1=Cc2cc(sn2)C=NN=C1 | false | CCC1CCCCC2CCC(C1)C2 | C1=Cc2cc(sn2)C=NN=C1 | 191.215 | 52.241 | 1.1437 | 5 | 0 | 18 | 54.68 |
NC1=CN=C2SC3=C(OC=C3O)N12 | Nc1cnc2sc3c(O)coc3n12 | false | CC1CCC2C1CC1CCC(C)C12 | c1cn2c(n1)sc1ccoc12 | 195.203 | 48.9182 | 1.4298 | 6 | 2 | 18 | 76.69 |
CC(=CC=C)S(=O)(=O)NOC=NO | C=CC=C(C)S(=O)(=O)NOC=NO | false | CCCCCC(C)(C)C(C)CCC | 206.223 | 47.373 | 0.3447 | 5 | 2 | 23 | 87.99 | |
CN1C=NCC2=C(SC=C2)C=C1C | CC1=Cc2sccc2CN=CN1C | false | CC1CCCC2CCCC2CC1C | C1=Cc2sccc2CN=CN1 | 192.287 | 57.929 | 2.5826 | 3 | 0 | 25 | 15.6 |
O=CS(=O)(=O)C(=O)OC1C=CC=C1 | O=CS(=O)(=O)C(=O)OC1C=CC=C1 | true | CCC(C)(C)C(C)CC1CCCC1 | C1=CCC=C1 | 202.187 | 44.2193 | 0.2226 | 5 | 0 | 19 | 77.51 |
CC(C)C=C(C)C1=CC=C(CO)S1 | CC(=CC(C)C)c1ccc(CO)s1 | false | CCC1CCC(C(C)CC(C)C)C1 | c1ccsc1 | 196.315 | 58.7308 | 3.2997 | 2 | 1 | 29 | 20.23 |
NCS(=O)(=O)N1N=CNCCC1=C | C=C1CCNC=NN1S(=O)(=O)CN | false | CCC(C)(C)C1CCCCCC1C | C=C1CCNC=NN1 | 204.255 | 50.0649 | -1.0153 | 5 | 2 | 25 | 87.79 |
NC=CS(=O)(=O)C(=CN)C1CCO1 | NC=CS(=O)(=O)C(=CN)C1CCO1 | true | CCCC(C)(C)C(CC)C1CCC1 | C1COC1 | 204.251 | 48.8746 | -0.5799 | 5 | 2 | 25 | 95.41 |
C(C1=NC=NS1)C1=CC2CNC1C2 | C1=C(Cc2ncns2)C2CC1CN2 | false | C1CCC(CC2CC3CCC2C3)C1 | C1=C(Cc2ncns2)C2CC1CN2 | 193.275 | 51.5937 | 0.9987 | 4 | 1 | 24 | 37.81 |
CCC(CC)C1=CC=C(C)C=C1Cl | CCC(CC)c1ccc(C)cc1Cl | false | CCC(CC)C1CCC(C)CC1C | c1ccccc1 | 196.721 | 59.512 | 4.55202 | 0 | 0 | 30 | 0 |
CNC(=S)N1CCC(C#C)C(C)O1 | C#CC1CCN(C(=S)NC)OC1C | false | CCC(C)C1CCC(CC)C(C)C1 | C1CCONC1 | 198.291 | 55.8507 | 0.7659 | 2 | 1 | 27 | 24.5 |
CN1CC2COC=C2CN(O)C1=S | CN1CC2COC=C2CN(O)C1=S | true | CC1CC2CCCC2CC(C)C1C | S=C1NCC2=COCC2CN1 | 200.263 | 51.2455 | 0.4382 | 3 | 1 | 25 | 35.94 |
NC1(CN2C1=CC=C2O)S(O)(=O)=O | NC1(S(=O)(=O)O)Cn2c(O)ccc21 | false | CC1CCC2C1CC2(C)C(C)(C)C | c1cc2n(c1)CC2 | 204.207 | 43.5108 | -0.7934 | 5 | 3 | 21 | 105.55 |
CNCCC(C)C1=C(N)C(=O)SN1 | CNCCC(C)c1[nH]sc(=O)c1N | false | CCCCC(C)C1CCC(C)C1C | O=c1cc[nH]s1 | 201.295 | 56.3108 | 0.7316 | 4 | 3 | 28 | 70.91 |
CCNC1(C)CC1C1=C(O)C=NS1 | CCNC1(C)CC1c1sncc1O | false | CCCC1(C)CC1C1CCCC1C | c1cc(C2CC2)sn1 | 198.291 | 53.2185 | 1.7042 | 4 | 2 | 27 | 45.15 |
CC(=C)OC1=NN=CC(C#N)=C1Cl | C=C(C)Oc1nncc(C#N)c1Cl | false | CCC1CCCC(CC(C)C)C1C | c1ccnnc1 | 195.609 | 47.199 | 1.91408 | 4 | 0 | 19 | 58.8 |
CC1CC(C1CN)C1=C(C)N=CS1 | Cc1ncsc1C1CC(C)C1CN | false | CCC1C(C)CC1C1CCCC1C | c1ncc(C2CCC2)s1 | 196.319 | 55.9174 | 2.14982 | 3 | 1 | 29 | 38.91 |
OCC1=NN=CC2(CC2)CS1(=O)=O | O=S1(=O)CC2(C=NN=C1CO)CC2 | false | CCC1CCCC2(CC2)CC1(C)C | O=S1(=O)C=NN=CC2(CC2)C1 | 202.235 | 48.4666 | -0.4284 | 5 | 1 | 23 | 79.09 |
CN(C=C)C(=O)C1CC1S(N)(=O)=O | C=CN(C)C(=O)C1CC1S(N)(=O)=O | false | CCC(C)C(C)C1CC1C(C)(C)C | C1CC1 | 204.251 | 47.9692 | -0.7347 | 3 | 1 | 25 | 80.47 |
OCS(=O)(=O)CN1N=CC=NC1=O | O=c1nccnn1CS(=O)(=O)CO | false | CCC(C)(C)CC1CCCCC1C | O=c1nccn[nH]1 | 205.195 | 42.2976 | -2.0396 | 7 | 1 | 20 | 102.15 |
C=C1CC(=C)S(=O)(=O)C2CC1CN2 | C=C1CC(=C)S(=O)(=O)C2CC1CN2 | true | CC1CC(C)C(C)(C)C2CCC1C2 | C=C1CC(=C)S(=O)(=O)C2CC1CN2 | 199.275 | 51.7145 | 0.8104 | 3 | 1 | 26 | 46.17 |
OCCC1=CN=C2SC=CN2N=C1 | OCCC1=CN=C2SC=CN2N=C1 | true | CCCC1CCC2CCCC2CC1 | C1=CN=C2SC=CN2N=C1 | 195.247 | 54.2828 | 1.1281 | 5 | 1 | 22 | 48.19 |
C1NC2C3CC4=C(C=CS4)C2C1N3 | c1cc2c(s1)CC1NC3CNC1C23 | false | C1CC2CC3CC4CCC3C4C2C1 | c1cc2c(s1)CC1NC3CNC1C23 | 192.287 | 53.2664 | 0.7 | 3 | 2 | 25 | 24.06 |
CCC=CC(C)=CS(=O)(=O)C#CC | CC#CS(=O)(=O)C=C(C)C=CCC | false | CCCCC(C)CC(C)(C)CCC | 198.287 | 55.5578 | 2.252 | 2 | 0 | 27 | 34.14 | |
NC1CC(C(=C1)C1CO1)S(O)(=O)=O | NC1C=C(C2CO2)C(S(=O)(=O)O)C1 | false | CC1CC(C2CC2)C(C(C)(C)C)C1 | C1=C(C2CO2)CCC1 | 205.235 | 45.752 | -0.701 | 4 | 2 | 24 | 92.92 |
CCS(=O)(=O)C12CNCC1=NOC2 | CCS(=O)(=O)C12CNCC1=NOC2 | true | CCC(C)(C)C12CCCC1CCC2 | C1NCC2CON=C12 | 204.251 | 48.4485 | -0.8507 | 5 | 1 | 25 | 67.76 |
C=C1CCNC(=S)N2C=NOCC12 | C=C1CCNC(=S)N2C=NOCC12 | true | CC1CCCC(C)C2CCCCC12 | C=C1CCNC(=S)N2C=NOCC12 | 197.263 | 54.4287 | 0.4649 | 3 | 1 | 24 | 36.86 |
CC(C)NC1=C(SC(N)=C1)C1CC1 | CC(C)Nc1cc(N)sc1C1CC1 | false | CC(C)CC1CC(C)CC1C1CC1 | c1csc(C2CC2)c1 | 196.319 | 59.4651 | 3.028 | 3 | 2 | 29 | 38.05 |
CC(=O)C1C(CO)=COCS1(=O)=O | CC(=O)C1C(CO)=COCS1(=O)=O | true | CCC1CCCC(C)(C)C1C(C)C | O=S1(=O)CC=COC1 | 206.219 | 44.5096 | -0.7773 | 5 | 1 | 23 | 80.67 |
CC=C(C)C(O)CNC1=NN=NS1 | CC=C(C)C(O)CNc1nnns1 | false | CCC(C)C(C)CCC1CCCC1 | c1nnns1 | 200.267 | 51.6315 | 0.6721 | 6 | 2 | 25 | 70.93 |
CC1NC2=NSN(O)C2=NC11CC1 | CC1NC2=NSN(O)C2=NC12CC2 | false | CC1CCC2CC(C)C3(CC3)CC12 | C1CC12CNC1=NSNC1=N2 | 198.251 | 50.6492 | 0.5757 | 6 | 2 | 23 | 60.22 |
CC(CC=CC=O)N=C1NN=CS1 | CC(CC=CC=O)N=c1[nH]ncs1 | false | CCCCCC(C)CC1CCCC1 | N=c1[nH]ncs1 | 197.263 | 51.3107 | 0.9056 | 4 | 1 | 24 | 58.11 |
CC#CC=C1NC(=S)NNC1C#N | CC#CC=C1NC(=S)NNC1C#N | true | CCCCC1CC(C)CCC1CC | C=C1CNNC(=S)N1 | 192.247 | 52.9391 | -0.23192 | 3 | 3 | 21 | 59.88 |
CC1=CC(OC2=C1SC=C2N)C=O | CC1=CC(C=O)Oc2c(N)csc21 | false | CCC1CC(C)C2CCC(C)C2C1 | C1=Cc2sccc2OC1 | 195.243 | 52.8624 | 1.6935 | 4 | 1 | 22 | 52.32 |
CC1CN2C=NS(=O)(=O)CC=CC12 | CC1CN2C=NS(=O)(=O)CC=CC12 | true | CC1CC2CCC(C)(C)CCCC12 | O=S1(=O)CC=CC2CCN2C=N1 | 200.263 | 51.0768 | 0.2346 | 3 | 0 | 25 | 49.74 |
NN=C1SNC=C1CCC=CC=C | C=CC=CCCc1c[nH]sc1=NN | false | CCCCCCC1CCCC1CC | N=c1cc[nH]s1 | 195.291 | 56.0781 | 1.5254 | 3 | 2 | 26 | 54.17 |
OC12CCC(C1)(C#C)S(=O)(=O)OC2 | C#CC12CCC(O)(COS1(=O)=O)C2 | false | CCC12CCC(C)(CCC1(C)C)C2 | O=S1(=O)OCC2CCC1C2 | 202.231 | 45.2366 | -0.3666 | 4 | 1 | 23 | 63.6 |
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