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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCS(=O)(=O)COC(C)C(C)OC | CCS(=O)(=O)COC(C)C(C)OC | true | CCC(C)C(C)CCC(C)(C)CC | 210.295 | 51.3458 | 0.8186 | 4 | 0 | 31 | 52.6 | |
OC1CC2=CN3N=CS(=O)(=O)C3=C12 | O=S1(=O)C=Nn2cc3c(c21)C(O)C3 | false | CC1CC2CC3CCC(C)(C)C3C12 | O=S1(=O)C=Nn2cc3c(c21)CC3 | 198.203 | 44.1716 | -0.3437 | 5 | 1 | 19 | 71.66 |
COC(=CC1=NN=CS1)C1CCN1 | COC(=Cc1nncs1)C1CCN1 | false | CCC(CC1CCCC1)C1CCC1 | C(=CC1CCN1)c1nncs1 | 197.263 | 51.3027 | 0.8873 | 5 | 1 | 24 | 47.04 |
S=C1NC=NC=CC2=CC(N1)=NC2 | S=C1NC=NC=CC2=CC(=NC2)N1 | false | CC1CCCCCC2CCC(C1)C2 | S=C1NC=NC=CC2=CC(=NC2)N1 | 192.247 | 56.8864 | 0.3446 | 3 | 2 | 21 | 48.78 |
C(CC1=NNCCC1)C1=NSC=C1 | c1cc(CCC2=NNCCC2)ns1 | false | C1CCC(CCC2CCCC2)CC1 | c1cc(CCC2=NNCCC2)ns1 | 195.291 | 55.1067 | 1.8151 | 4 | 1 | 26 | 37.28 |
CCC1CCC2=C3N=CSC3=CN12 | CCC1CCc2c3ncsc3cn21 | false | CCC1CCC2C3CCCC3CC12 | c1nc2c3n(cc2s1)CCC3 | 192.287 | 55.259 | 2.9951 | 3 | 0 | 25 | 17.82 |
NC=CS(=O)(=O)N(O)C(=CN)C#N | N#CC(=CN)N(O)S(=O)(=O)C=CN | false | CCCC(C)(C)C(C)C(CC)CC | 204.211 | 43.7561 | -1.23902 | 6 | 3 | 21 | 133.44 | |
NC1C=CN(OC2=C1SC=C2)C=O | NC1C=CN(C=O)Oc2ccsc21 | false | CCC1CCC(C)C2CCCC2C1 | C1=CNOc2ccsc2C1 | 196.231 | 48.9184 | 1.0274 | 4 | 1 | 21 | 55.56 |
CON1C=C(CC=C)C(Cl)=C1C=C | C=CCc1cn(OC)c(C=C)c1Cl | false | CCCC1CC(CC)C(CC)C1C | c1cc[nH]c1 | 197.665 | 55.938 | 2.5714 | 2 | 0 | 25 | 14.16 |
CC1=C(C=O)C(=C)S(=O)(=O)N1C=O | C=C1C(C=O)=C(C)N(C=O)S1(=O)=O | false | CCC1C(C)C(CC)C(C)(C)C1C | C=C1C=CNS1(=O)=O | 201.203 | 44.7268 | -0.2252 | 4 | 0 | 20 | 71.52 |
CN(O)C(=S)NC(C=C)=CC1CO1 | C=CC(=CC1CO1)NC(=S)N(C)O | false | CCC(CC1CC1)CC(C)C(C)C | C1CO1 | 200.263 | 53.3032 | 0.6506 | 3 | 2 | 25 | 48.03 |
COC=C1CCC(C)(N)S(=O)(=O)O1 | COC=C1CCC(C)(N)S(=O)(=O)O1 | true | CCCC1CCC(C)(C)C(C)(C)C1 | C=C1CCCS(=O)(=O)O1 | 207.251 | 46.9232 | 0.2893 | 5 | 1 | 26 | 78.62 |
COCC1=C(C)SC(NCC=C)=N1 | C=CCNc1nc(COC)c(C)s1 | false | CCCCC1CC(C)C(CCC)C1 | c1cscn1 | 198.291 | 56.2507 | 2.19582 | 4 | 1 | 27 | 34.15 |
CC(C)C(C)=COC1=C(N)N=CS1 | CC(=COc1scnc1N)C(C)C | false | CC(C)C(C)CCC1CCCC1C | c1cscn1 | 198.291 | 55.7494 | 2.6639 | 4 | 1 | 27 | 48.14 |
CCONC=C1C(O)=CNS1(=O)=O | CCONC=C1C(O)=CNS1(=O)=O | true | CCCCCC1C(C)CCC1(C)C | C=C1C=CNS1(=O)=O | 206.223 | 45.612 | -0.2987 | 5 | 3 | 23 | 87.66 |
CC(CC(C)(C)C#C)C1=CC=CS1 | C#CC(C)(C)CC(C)c1cccs1 | false | CCC(C)(C)CC(C)C1CCCC1 | c1ccsc1 | 192.327 | 59.965 | 3.9011 | 1 | 0 | 29 | 0 |
CC=NOC(C#C)C1=C(N)N=CS1 | C#CC(ON=CC)c1scnc1N | false | CCCCC(CC)C1CCCC1C | c1cscn1 | 195.247 | 53.3514 | 1.4219 | 5 | 1 | 22 | 60.5 |
CNCC1CCC(=C1N)S(O)(=O)=O | CNCC1CCC(S(=O)(=O)O)=C1N | false | CCCC1CCC(C(C)(C)C)C1C | C1=CCCC1 | 206.267 | 49.4127 | -0.3261 | 4 | 3 | 27 | 92.42 |
CC1CNCCC2=C(C1)C(N)=CS2 | CC1CNCCc2scc(N)c2C1 | false | CC1CCCCC2CCC(C)C2C1 | c1cc2c(s1)CCNCCC2 | 196.319 | 58.1731 | 1.6546 | 3 | 2 | 29 | 38.05 |
CCC(=O)N(NC(N)=S)C(=C)C#C | C#CC(=C)N(NC(N)=S)C(=O)CC | false | CCC(C)C(CC(C)C)C(C)CC | 197.263 | 55.0311 | 0.1201 | 2 | 2 | 24 | 58.36 | |
CNCCC1(O)CC=NOS1(=O)=O | CNCCC1(O)CC=NOS1(=O)=O | true | CCCCC1(C)CCCCC1(C)C | O=S1(=O)CCC=NO1 | 208.239 | 46.6073 | -0.9796 | 6 | 2 | 25 | 87.99 |
N#CC1=C2C3CCNC3CC2=NS1 | N#Cc1snc2c1C1CCNC1C2 | false | CCC1CCC2CC3CCCC3C12 | c1snc2c1C1CCNC1C2 | 191.259 | 49.6817 | 1.01638 | 4 | 1 | 22 | 48.71 |
CC1C2CN=CN2C2=CSC(C)=C12 | Cc1scc2c1C(C)C1CN=CN21 | false | CC1CCC2C3CCCC3C(C)C12 | C1=NCC2Cc3cscc3N12 | 192.287 | 57.097 | 2.39052 | 3 | 0 | 25 | 15.6 |
CC#CC1=NN(C=C1Cl)C(=C)C#C | C#CC(=C)n1cc(Cl)c(C#CC)n1 | false | CCCC1CC(C(C)CC)CC1C | c1cn[nH]c1 | 190.633 | 53.952 | 2.0118 | 2 | 0 | 20 | 17.82 |
CCNCC=CCCS(=O)(=O)NC | CCNCC=CCCS(=O)(=O)NC | true | CCCCCCCCC(C)(C)CC | 206.311 | 55.1472 | 0.0914 | 3 | 2 | 31 | 58.2 | |
CCC(C=O)N1C(=O)SC(O)=C1N | CCC(C=O)n1c(N)c(O)sc1=O | false | CCC(CC)C1C(C)CC(C)C1C | O=c1[nH]ccs1 | 202.235 | 50.0482 | 0.3476 | 6 | 2 | 23 | 85.32 |
COC1=CC=C(C=O)N1NC(N)=S | COc1ccc(C=O)n1NC(N)=S | false | CCC1CCC(CC)C1CC(C)C | c1cc[nH]c1 | 199.235 | 52.5176 | 0.0963 | 4 | 2 | 22 | 69.28 |
CC1=CC(CN(C(N)=S)C1=O)C=C | C=CC1C=C(C)C(=O)N(C(N)=S)C1 | false | CCC1CC(C)C(C)C(C(C)C)C1 | O=C1C=CCCN1 | 196.275 | 55.9424 | 0.8207 | 2 | 1 | 25 | 46.33 |
N=C1NC=C(CC2(CO2)C2CN2)S1 | N=c1[nH]cc(CC2(C3CN3)CO2)s1 | false | CC1CCC(CC2(C3CC3)CC2)C1 | N=c1[nH]cc(CC2(C3CN3)CO2)s1 | 197.263 | 48.7021 | -0.16103 | 4 | 3 | 24 | 74.11 |
CCC1CCN(N)C(=S)N(C)C1=O | CCC1CCN(N)C(=S)N(C)C1=O | true | CCC1CCC(C)C(C)C(C)C1C | O=C1CCCNC(=S)N1 | 201.295 | 54.6594 | 0.3353 | 3 | 1 | 28 | 49.57 |
CCCS(=O)(=O)C(C)=C(OC)C#N | CCCS(=O)(=O)C(C)=C(C#N)OC | false | CCCC(C)(C)C(C)C(CC)CC | 203.263 | 49.3998 | 1.21268 | 4 | 0 | 26 | 67.16 | |
CC1CC2OCC1C(=C)CS2(=O)=O | C=C1CS(=O)(=O)C2CC(C)C1CO2 | false | CC1CC2CCC1C(C)CC2(C)C | C=C1CS(=O)(=O)C2CCC1CO2 | 202.275 | 49.9378 | 0.9697 | 3 | 0 | 27 | 43.37 |
CC1=CC(=CS1)C(O)=C1C=NN=N1 | Cc1cc(C(O)=C2C=NN=N2)cs1 | false | CC1CCC(C(C)C2CCCC2)C1 | C1=NN=NC1=Cc1ccsc1 | 193.231 | 51.9528 | 2.73472 | 5 | 1 | 20 | 57.31 |
CS(=O)(=O)N1CC2=CN=NC2=CN1 | CS(=O)(=O)N1CC2=CN=NC2=CN1 | true | CC(C)(C)C1CCC2CCCC2C1 | C1=C2CNNC=C2N=N1 | 200.223 | 45.7075 | -0.0427 | 5 | 1 | 21 | 74.13 |
NCCC1=NSC2=NC3(CC3)CN12 | NCCC1=NSC2=NC3(CC3)CN12 | true | CCCC1CCC2CC3(CC3)CC12 | C1=NSC2=NC3(CC3)CN12 | 196.279 | 54.8034 | 0.5997 | 5 | 1 | 25 | 53.98 |
NN1SC=C(OC=CC=C)C1=NO | C=CC=COc1csn(N)c1=NO | false | CCCCCC1CCC(C)C1CC | N=c1ccs[nH]1 | 199.235 | 49.7739 | 0.6318 | 6 | 2 | 22 | 72.77 |
OC1CC11NN=CS(=O)(=O)C1C=C | C=CC1C2(CC2O)NN=CS1(=O)=O | false | CCC1C(C)(C)CCCC12CC2C | O=S1(=O)C=NNC2(CC2)C1 | 202.235 | 47.8873 | -0.9943 | 5 | 2 | 23 | 78.76 |
CC(NCCNC(=S)N(C)C)C=C | C=CC(C)NCCNC(=S)N(C)C | false | CCC(C)CCCCC(C)C(C)C | 201.339 | 61.9494 | 0.5866 | 2 | 2 | 32 | 27.3 | |
COC1=NSC2=C1OCC(=N)NC2 | COc1nsc2c1OCC(=N)NC2 | false | CCC1CCC2CCC(C)CCC12 | N=C1COc2cnsc2CN1 | 199.235 | 48.7274 | 0.61097 | 5 | 2 | 22 | 67.23 |
COC1C2CN(CC1N2)S(N)(=O)=O | COC1C2CN(S(N)(=O)=O)CC1N2 | false | CCC1C2CC1CC(C(C)(C)C)C2 | C1NCC2CC1N2 | 207.255 | 46.1889 | -2.1391 | 4 | 2 | 26 | 84.66 |
NCC1=CC2=CSC=C2C=COC1 | NCC1=Cc2cscc2C=COC1 | false | CCC1CCCCC2CCCC2C1 | C1=Cc2cscc2C=COC1 | 193.271 | 56.3364 | 2.0911 | 3 | 1 | 24 | 35.25 |
ClC1=CN(CC(=C)COC=O)N=C1 | C=C(COC=O)Cn1cc(Cl)cn1 | false | CCCCC(C)CC1CCC(C)C1 | c1cn[nH]c1 | 200.625 | 48.393 | 1.2657 | 4 | 0 | 22 | 44.12 |
NC1=C(SC=C1C#C)C=CC(O)=O | C#Cc1csc(C=CC(=O)O)c1N | false | CCC1CCC(CCC(C)C)C1C | c1ccsc1 | 193.227 | 53.3362 | 1.4094 | 3 | 2 | 20 | 63.32 |
CC1=COC2=C(SN=N2)C=CC#C1 | Cc1c#cccc2snnc2oc1 | false | CC1CCCCC2CCCC2CC1 | c1ccoc2nnsc2ccc#1 | 190.227 | 49.718 | 2.3175 | 4 | 0 | 19 | 38.92 |
CC1C(N)C1C1(C)CC2=NSN=C12 | CC1C(N)C1C1(C)Cc2nsnc21 | false | CC1C(C)C1C1(C)CC2CCCC21 | C1CC1C1Cc2nsnc21 | 195.291 | 51.5944 | 0.9451 | 4 | 1 | 26 | 51.8 |
NC(=O)C=C1COC2=C(Cl)C=CN12 | NC(=O)C=C1COc2c(Cl)ccn21 | false | CC(C)CC1CCC2C(C)CCC12 | C=C1COc2cccn21 | 198.609 | 48.4044 | 0.8601 | 3 | 1 | 20 | 57.25 |
CNC(=S)NC(=O)CC1CC1C#C | C#CC1CC1CC(=O)NC(=S)NC | false | CCC(C)CC(C)CC1CC1CC | C1CC1 | 196.275 | 54.8474 | 0.2663 | 2 | 2 | 25 | 41.13 |
NC(=S)N(C(=N)C=C)C1=CCCC1 | C=CC(=N)N(C(N)=S)C1=CCCC1 | false | CCC(C)C(C(C)C)C1CCCC1 | C1=CCCC1 | 195.291 | 58.4821 | 1.76307 | 2 | 2 | 26 | 53.11 |
OCCC12CC1N1SC=NC1=NO2 | OCCC12CC1N1SC=NC1=NO2 | true | CCCC12CCC3CCCC3C1C2 | C1=NC2=NOC3CC3N2S1 | 199.235 | 49.2808 | 0.1732 | 6 | 1 | 22 | 57.42 |
CC12C3C4CC4C1C3S(=O)(=O)C2=C | C=C1C2(C)C3C4CC4C2C3S1(=O)=O | false | CC1C(C)(C)C2C3C4CC4C2C31C | C=C1C2C3C4CC4C2C3S1(=O)=O | 196.271 | 48.5318 | 1.1991 | 2 | 0 | 25 | 34.14 |
N=C1NCC2=CCC3=C(C=CS3)N12 | N=C1NCC2=CCc3sccc3N12 | false | CC1CCC2CCC3CCCC3C12 | N=C1NCC2=CCc3sccc3N12 | 191.259 | 54.3144 | 1.53247 | 2 | 2 | 22 | 39.12 |
CC1=C2C3CC(O)C(CO3)C2=NS1 | Cc1snc2c1C1CC(O)C2CO1 | false | CC1CC2CCC1C1CCC(C)C21 | c1snc2c1C1CCC2CO1 | 197.259 | 48.9088 | 1.37102 | 4 | 1 | 24 | 42.35 |
NC1=C(C=CC(O)=O)S(=O)(=O)N=C1 | NC1=C(C=CC(=O)O)S(=O)(=O)N=C1 | false | CC(C)CCC1C(C)CCC1(C)C | O=S1(=O)C=CC=N1 | 202.191 | 45.401 | -0.7883 | 4 | 2 | 19 | 109.82 |
CC(=C)C1(CN(O)S(N)(=O)=O)CN1 | C=C(C)C1(CN(O)S(N)(=O)=O)CN1 | false | CC(CC1(C(C)C)CC1)C(C)(C)C | C1CN1 | 207.255 | 47.1474 | -1.2008 | 4 | 3 | 26 | 105.57 |
O=C1SC2=C(S1)C1OC3CC1NC23 | O=c1sc2c(s1)C1OC3CC1NC23 | false | CC1CC2C3CC4CC3CC4C2C1 | O=c1sc2c(s1)C1OC3CC1NC23 | 213.283 | 50.3617 | 1.0263 | 5 | 1 | 20 | 38.33 |
OS(=O)(=O)C12CCC(CC=O)C1O2 | O=CCC1CCC2(S(=O)(=O)O)OC12 | false | CCCC1CCC2(C(C)(C)C)CC12 | C1CC2OC2C1 | 206.219 | 42.5576 | -0.0317 | 4 | 1 | 23 | 83.97 |
CC(=O)NC1=NC=C2NCC2=C1Cl | CC(=O)Nc1ncc2c(c1Cl)CN2 | false | CC(C)CC1CCC2CCC2C1C | c1cc2c(cn1)NC2 | 197.625 | 50.8774 | 1.6189 | 3 | 2 | 21 | 54.02 |
NC1=C(Cl)C=NC=CC1=NC=NO | Nc1c(Cl)cnccc1=NC=NO | false | CCCCC1CCCCC(C)C1C | N=c1cccncc1 | 198.613 | 49.5009 | 0.6354 | 4 | 2 | 20 | 83.86 |
CC1=CN=C(O1)C1=CC(=CS1)C#N | Cc1cnc(-c2cc(C#N)cs2)o1 | false | CCC1CCC(C2CCC(C)C2)C1 | c1csc(-c2ncco2)c1 | 190.227 | 49.268 | 2.5832 | 4 | 0 | 19 | 49.82 |
CCC1=C(O)SC2=C1OCCC2C | CCc1c(O)sc2c1OCCC2C | false | CCC1C(C)CC2C(C)CCCC12 | c1cc2c(s1)CCCO2 | 198.287 | 53.8888 | 2.9021 | 3 | 1 | 27 | 29.46 |
CON1C(CO)=CC(Cl)=C1NC=O | COn1c(CO)cc(Cl)c1NC=O | false | CCCC1C(C)CC(CC)C1CC | c1cc[nH]c1 | 204.613 | 47.5555 | 0.2605 | 4 | 2 | 22 | 63.49 |
COC=CC1=CC(Cl)=C(S1)C(N)=O | COC=Cc1cc(Cl)c(C(N)=O)s1 | false | CCCCC1CC(C)C(C(C)C)C1 | c1ccsc1 | 217.677 | 53.8899 | 2.1175 | 3 | 1 | 21 | 52.32 |
CC1=CC(C#C)=C(OCC=NO)S1 | C#Cc1cc(C)sc1OCC=NO | false | CCCCCC1CC(C)CC1CC | c1ccsc1 | 195.243 | 52.7645 | 1.87662 | 4 | 1 | 22 | 41.82 |
CC#CC1=CC=C(N)N1S(O)(=O)=O | CC#Cc1ccc(N)n1S(=O)(=O)O | false | CCCC1CCC(C)C1C(C)(C)C | c1cc[nH]c1 | 200.219 | 48.343 | 0.0926 | 4 | 2 | 21 | 85.32 |
NC1=CSC(N(C=N)C=N)=C1CO | N=CN(C=N)c1scc(N)c1CO | false | CCC(CC)C1CCC(C)C1CC | c1ccsc1 | 198.251 | 54.7006 | 0.84314 | 5 | 4 | 23 | 97.19 |
CC1(CO)CC2=C(Cl)C=C(CO)N12 | CC1(CO)Cc2c(Cl)cc(CO)n21 | false | CCC1CC(C)C2CC(C)(CC)C12 | c1cc2n(c1)CC2 | 201.653 | 49.8026 | 0.8974 | 3 | 2 | 25 | 45.39 |
C=C1CNC2C(O1)C2C1=NN=CS1 | C=C1CNC2C(O1)C2c1nncs1 | false | CC1CCC2C(C1)C2C1CCCC1 | C=C1CNC2C(O1)C2c1nncs1 | 195.247 | 48.4537 | 0.506 | 5 | 1 | 22 | 47.04 |
NCCOC(CO)S(=O)(=O)N1CC1 | NCCOC(CO)S(=O)(=O)N1CC1 | true | CCCCC(CC)C(C)(C)C1CC1 | C1CN1 | 210.255 | 46.373 | -2.0745 | 5 | 2 | 27 | 92.63 |
NC1=C(O)N2CCN=C2C(Cl)=C1O | NC1=C(O)N2CCN=C2C(Cl)=C1O | true | CC1C(C)C(C)C2CCCC2C1C | C1=CC2=NCCN2C=C1 | 201.613 | 48.358 | 0.4083 | 5 | 3 | 21 | 82.08 |
CN1CCC2C1CC(=C)CS2(=O)=O | C=C1CC2C(CCN2C)S(=O)(=O)C1 | false | CC1CC2C(C)CCC2C(C)(C)C1 | C=C1CC2NCCC2S(=O)(=O)C1 | 201.291 | 52.3668 | 0.4338 | 3 | 0 | 28 | 37.38 |
C1NCC11CC2N(C1)C1=NSN=C21 | C1NCC12CC1c3nsnc3N1C2 | false | C1CC2C(C1)C1CC3(CCC3)CC21 | C1NCC12CC1c3nsnc3N1C2 | 194.263 | 49.9157 | 0.3925 | 5 | 1 | 23 | 41.05 |
CC(=CC(OS(C)(=O)=O)C#C)C#C | C#CC(C)=CC(C#C)OS(C)(=O)=O | false | CCC(C)CC(CC)CC(C)(C)C | 198.243 | 51.1398 | 0.5439 | 3 | 0 | 23 | 43.37 | |
NN=C1OCC23CCN2C(=S)NC13 | NN=C1OCC23CCN2C(=S)NC13 | true | CCC1CCC23CCC2C(C)CC13 | N=C1OCC23CCN2C(=S)NC13 | 198.251 | 51.1501 | -1.01 | 4 | 2 | 23 | 62.88 |
CC(C1OS(=O)(=O)C1O)C(=C)C#N | C=C(C#N)C(C)C1OS(=O)(=O)C1O | false | CCC(C)C(C)C1CC(C)(C)C1C | O=S1(=O)CCO1 | 203.219 | 43.7166 | -0.25072 | 5 | 1 | 22 | 87.39 |
CNC(=S)N(O)CC1C=CC2OC12 | CNC(=S)N(O)CC1C=CC2OC12 | true | CCC(C)C(C)CC1CCC2CC12 | C1=CC2OC2C1 | 200.263 | 51.4412 | 0.1353 | 3 | 2 | 25 | 48.03 |
C=CN1C=NN=C1NS(=O)(=O)C#C | C#CS(=O)(=O)Nc1nncn1C=C | false | CCC1CCCC1CC(C)(C)CC | c1nnc[nH]1 | 198.207 | 47.7845 | -0.289 | 5 | 1 | 19 | 76.88 |
CC1(CNC(=N)O1)S(=O)(=O)C1CC1 | CC1(S(=O)(=O)C2CC2)CNC(=N)O1 | false | CC1CCC(C)(C(C)(C)C2CC2)C1 | N=C1NCC(S(=O)(=O)C2CC2)O1 | 204.251 | 47.1612 | -0.16563 | 4 | 2 | 25 | 79.25 |
CC1=C(N(O)C=C1O)S(=O)(=O)C#C | C#CS(=O)(=O)c1c(C)c(O)cn1O | false | CCC(C)(C)C1C(C)CC(C)C1C | c1cc[nH]c1 | 201.203 | 44.0371 | 0.10382 | 5 | 2 | 20 | 79.53 |
CC1N=C(NCCS1(=O)=O)OC=O | CC1N=C(OC=O)NCCS1(=O)=O | false | CCCC1CCCC(C)(C)C(C)C1 | O=S1(=O)CCNC=NC1 | 206.223 | 45.8355 | -1.1206 | 6 | 1 | 23 | 84.83 |
CC(C)C(O)C1=C(CN)C(Cl)=CN1 | CC(C)C(O)c1[nH]cc(Cl)c1CN | false | CCC1C(C)CCC1C(C)C(C)C | c1cc[nH]c1 | 202.685 | 53.4919 | 1.8162 | 2 | 3 | 28 | 62.04 |
CC12CC(CN1)(C=O)C2NC(N)=S | CC12CC(C=O)(CN1)C2NC(N)=S | false | CCC12CCC(C)(C1)C2CC(C)C | C1NC2CC1C2 | 199.279 | 53.2308 | -0.8609 | 3 | 3 | 26 | 67.15 |
CC1=CN(N)S(=O)(=O)C2OCCC12 | CC1=CN(N)S(=O)(=O)C2OCCC12 | true | CC1CC(C)C(C)(C)C2CCCC12 | O=S1(=O)NC=CC2CCOC21 | 204.251 | 46.5502 | -0.2281 | 4 | 1 | 25 | 72.63 |
CCC1C=CC(OCS1(=O)=O)C=C | C=CC1C=CC(CC)S(=O)(=O)CO1 | false | CCC1CCC(CC)C(C)(C)CC1 | O=S1(=O)CC=CCOC1 | 202.275 | 52.0758 | 1.2783 | 3 | 0 | 27 | 43.37 |
NN1C=C(SC1=N)C=C1CCCO1 | N=c1sc(C=C2CCCO2)cn1N | false | CC1CC(CC2CCCC2)CC1C | N=c1[nH]cc(C=C2CCCO2)s1 | 197.263 | 51.4771 | 0.89417 | 5 | 2 | 24 | 64.03 |
CCC12COCC=C1OCS2(=O)=O | CCC12COCC=C1OCS2(=O)=O | true | CCC12CCCCC1CCC2(C)C | O=S1(=O)COC2=CCOCC21 | 204.247 | 46.7958 | 0.4518 | 4 | 0 | 25 | 52.6 |
CCOS(=O)(=O)C1C(C2CC2)N1C | CCOS(=O)(=O)C1C(C2CC2)N1C | true | CCCC(C)(C)C1C(C)C1C1CC1 | C1CC1C1CN1 | 205.279 | 48.6088 | 0.4028 | 4 | 0 | 28 | 46.38 |
OCC1=CC2=C(CC(OC2)C=C)S1 | C=CC1Cc2sc(CO)cc2CO1 | false | CCC1CCC2CC(CC)CC2C1 | c1cc2c(s1)CCOC2 | 196.271 | 52.7198 | 1.8677 | 3 | 1 | 25 | 29.46 |
OCC1=NOC2CC2S(=O)(=O)C1=C | C=C1C(CO)=NOC2CC2S1(=O)=O | false | CCC1CCC2CC2C(C)(C)C1C | C=C1C=NOC2CC2S1(=O)=O | 203.219 | 45.8586 | -0.5657 | 5 | 1 | 22 | 75.96 |
CC(C)OC1=C2SC=CN2C(N)=N1 | CC(C)Oc1nc(N)n2ccsc12 | false | CC(C)CC1CC(C)C2CCCC12 | c1cn2cncc2s1 | 197.263 | 53.2454 | 1.7652 | 5 | 1 | 24 | 52.55 |
CC1NC2=C(CC(O)C1C)N=CS2 | CC1Nc2scnc2CC(O)C1C | false | CC1CC2CCCC2CC(C)C1C | c1nc2c(s1)NCCCC2 | 198.291 | 54.0735 | 1.4966 | 4 | 2 | 27 | 45.15 |
CC(CCN)C1CC(=N)NC(=S)N1 | CC(CCN)C1CC(=N)NC(=S)N1 | true | CCCC(C)C1CC(C)CC(C)C1 | N=C1CCNC(=S)N1 | 200.311 | 57.8365 | 0.18497 | 3 | 4 | 29 | 73.93 |
NC1C2OC=C(C12)C1=CSC(=O)S1 | NC1C2OC=C(c3csc(=O)s3)C12 | false | CC1CCC(C2CCC3C(C)C23)C1 | O=c1scc(C2=COC3CC23)s1 | 213.283 | 52.7814 | 0.8666 | 5 | 1 | 20 | 52.32 |
OCC1=CCNS(=O)(=O)C=CC1O | O=S1(=O)C=CC(O)C(CO)=CCN1 | false | CCC1CCCC(C)(C)CCC1C | O=S1(=O)C=CCC=CCN1 | 205.235 | 47.2381 | -1.2873 | 4 | 3 | 24 | 86.63 |
OC1=C2N(C=CS(=O)(=O)C2=O)N=C1 | O=C1c2c(O)cnn2C=CS1(=O)=O | false | CC1CCC2CCC(C)(C)C(C)C12 | O=C1c2ccnn2C=CS1(=O)=O | 200.175 | 42.4721 | -0.4145 | 6 | 1 | 17 | 89.26 |
NCC1=COC=CC2=C1NC(=O)S2 | NCC1=COC=Cc2sc(=O)[nH]c21 | false | CCC1CCCCC2CC(C)CC12 | O=c1[nH]c2c(s1)C=COC=C2 | 196.231 | 52.0901 | 0.7369 | 4 | 2 | 21 | 68.11 |
CCC12NC(=S)NN=CC1C2C=C | C=CC1C2C=NNC(=S)NC12CC | false | CCC1C2CCCC(C)CC12CC | S=C1NN=CC2CC2N1 | 195.291 | 57.5604 | 1.0307 | 2 | 2 | 26 | 36.42 |
COS(=O)(=O)C1C=C(C)OCC1N | COS(=O)(=O)C1C=C(C)OCC1N | true | CCC(C)(C)C1CC(C)CCC1C | C1=COCCC1 | 207.251 | 47.4012 | -0.4075 | 5 | 1 | 26 | 78.62 |
CNC(=S)N1NCC=C1CC(C)N | CNC(=S)N1NCC=C1CC(C)N | true | CCC(C)C1CCCC1CC(C)C | C1=CNNC1 | 200.311 | 57.8488 | -0.0679 | 3 | 3 | 29 | 53.32 |
OC1C2CC(N2)C2=NSC(C#C)=C12 | C#Cc1snc2c1C(O)C1CC2N1 | false | CCC1CCC2C3CC(C3)C(C)C12 | c1snc2c1CC1CC2N1 | 192.243 | 49.2905 | 0.5744 | 4 | 2 | 21 | 45.15 |
CN(C)CCN1CC2=CSC=C2C1 | CN(C)CCN1Cc2cscc2C1 | false | CC(C)CCC1CC2CCCC2C1 | c1scc2c1CNC2 | 196.319 | 56.987 | 1.6253 | 3 | 0 | 29 | 6.48 |
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