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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1=CC(=O)S(=O)(=O)C(O1)=CO | CCC1=CC(=O)S(=O)(=O)C(=CO)O1 | false | CCC1CC(C)C(C)(C)C(CC)C1 | C=C1OC=CC(=O)S1(=O)=O | 204.203 | 44.0976 | 0.6088 | 5 | 1 | 21 | 80.67 |
ON1C(=O)CC2=C1N=C(CC=C)S2 | C=CCc1nc2c(s1)CC(=O)N2O | false | CCCC1CC2CC(C)C(C)C2C1 | O=C1Cc2scnc2N1 | 196.231 | 48.9915 | 1.1499 | 4 | 1 | 21 | 53.43 |
CCC12CN3CC(O)(CC13)S2(=O)=O | CCC12CN3CC(O)(CC31)S2(=O)=O | false | CCC12CC3CC(C)(CC31)C2(C)C | O=S1(=O)C2CC3C1CN3C2 | 203.263 | 46.8696 | -0.6599 | 4 | 1 | 26 | 57.61 |
O=S1(=O)CCC2C3CCC2(CC3)O1 | O=S1(=O)CCC2C3CCC2(CC3)O1 | true | CC1(C)CCC2C3CCC2(CC3)C1 | O=S1(=O)CCC2C3CCC2(CC3)O1 | 202.275 | 47.6678 | 1.2953 | 3 | 0 | 27 | 43.37 |
C=CN1C2CCN(N=C)C2S1(=O)=O | C=CN1C2CCN(N=C)C2S1(=O)=O | true | CCC1CCC2C(CC)C(C)(C)C12 | O=S1(=O)NC2CCNC21 | 201.251 | 49.4038 | -0.2087 | 4 | 0 | 24 | 52.98 |
CNC(=S)N1C=C(N)C=C1OC=O | CNC(=S)n1cc(N)cc1OC=O | false | CCCC1CC(C)CC1C(C)CC | c1cc[nH]c1 | 199.235 | 52.5921 | -0.0421 | 5 | 2 | 22 | 69.28 |
CCC1CN(CC2=NOC(=O)S2)C1 | CCC1CN(Cc2noc(=O)s2)C1 | false | CCC1CC(CC2CCC(C)C2)C1 | O=c1onc(CN2CCC2)s1 | 200.263 | 49.708 | 0.9381 | 5 | 0 | 25 | 46.34 |
CN=C1NS(=O)(=O)N(O)C1(C)C#C | C#CC1(C)C(=NC)NS(=O)(=O)N1O | false | CCC1CC(C)(C)C(C)C1(C)CC | N=C1CNS(=O)(=O)N1 | 203.223 | 46.278 | -1.0542 | 4 | 2 | 22 | 82 |
CCN1C(C)(C)CN2CC2S1(=O)=O | CCN1C(C)(C)CN2CC2S1(=O)=O | true | CCC1C(C)(C)CC2CC2C1(C)C | O=S1(=O)NCCN2CC21 | 204.295 | 50.7398 | 0.072 | 3 | 0 | 29 | 40.39 |
NS(=O)(=O)N1N=COC2CC1CO2 | NS(=O)(=O)N1N=COC2CC1CO2 | true | CC(C)(C)C1CCCC2CCC1C2 | C1=NNC2COC(C2)O1 | 207.211 | 42.6682 | -1.4196 | 5 | 1 | 22 | 94.22 |
CC(=C)C1=C(Cl)C(C=NN)=C(N)N1 | C=C(C)c1[nH]c(N)c(C=NN)c1Cl | false | CCCC1C(C)CC(C(C)C)C1C | c1cc[nH]c1 | 198.657 | 56.7045 | 1.576 | 3 | 3 | 24 | 80.19 |
CC1(O)CC2OC3=C(SN=N3)C12O | CC1(O)CC2Oc3nnsc3C21O | false | CC1(C)CC2CC3CCCC3C21C | C1CC2c3snnc3OC12 | 200.219 | 43.4626 | -0.3586 | 6 | 2 | 21 | 75.47 |
CN1C(=S)N(C=O)C2(CC2)C11CC1 | CN1C(=S)N(C=O)C2(CC2)C12CC2 | false | CCC1C(C)C(C)C2(CC2)C12CC2 | S=C1NC2(CC2)C2(CC2)N1 | 196.275 | 52.194 | 0.7403 | 2 | 0 | 25 | 23.55 |
CC(C=C)C1=C2SC=NC2=CN1N | C=CC(C)c1c2scnc2cn1N | false | CCC(C)C1C(C)CC2CCCC21 | c1nc2c[nH]cc2s1 | 193.275 | 56.3724 | 2.1011 | 4 | 1 | 24 | 43.84 |
CC1OC2CONC(=S)NC(=O)C12 | CC1OC2CONC(=S)NC(=O)C12 | true | CC1CCCC2CC(C)C2C(C)C1 | O=C1NC(=S)NOCC2OCC12 | 202.235 | 47.6534 | -0.6742 | 4 | 2 | 23 | 59.59 |
N=C1C=CON1S(=O)(=O)C1CNC1 | N=c1ccon1S(=O)(=O)C1CNC1 | false | CC1CCCC1C(C)(C)C1CCC1 | N=c1ccon1S(=O)(=O)C1CNC1 | 203.223 | 43.5282 | -1.28973 | 6 | 2 | 22 | 88.09 |
OCCCC1=NSN=C1NC1CC1 | OCCCc1nsnc1NC1CC1 | false | CCCCC1CCCC1CC1CC1 | c1nsnc1NC1CC1 | 199.279 | 51.9605 | 1.0373 | 5 | 2 | 26 | 58.04 |
C1CC2=C(SC=C2)N2C=NSC2=N1 | C1=NSC2=NCCc3ccsc3N12 | false | C1CC2CCCC2C2CCCC2C1 | C1=NSC2=NCCc3ccsc3N12 | 209.299 | 58.887 | 2.1567 | 5 | 0 | 20 | 27.96 |
CC(=C)C1=NC2=C(S1)C1OC2C1N | C=C(C)c1nc2c(s1)C1OC2C1N | false | CC(C)C1CC2C3CC(C3C)C2C1 | c1nc2c(s1)C1CC2O1 | 194.259 | 51.3644 | 1.6295 | 4 | 1 | 23 | 48.14 |
CN1NC2C(O)C2CC2CN2C1=S | CN1NC2C(O)C2CC2CN2C1=S | true | CC1CC2C(C)C2CC2CC2C1C | S=C1NNC2CC2CC2CN12 | 199.279 | 51.8925 | -0.8451 | 3 | 2 | 26 | 38.51 |
NS(=O)(=O)C12NCC=C1C1CC2C1 | NS(=O)(=O)C12NCC=C1C1CC2C1 | true | CC(C)(C)C12CCCC1C1CC2C1 | C1=C2C3CC(C3)C2NC1 | 200.263 | 48.1379 | -0.4594 | 3 | 2 | 25 | 72.19 |
CC1CCNC1C(C=O)S(N)(=O)=O | CC1CCNC1C(C=O)S(N)(=O)=O | true | CCC(C1CCCC1C)C(C)(C)C | C1CCNC1 | 206.267 | 48.5309 | -1.1596 | 4 | 2 | 27 | 89.26 |
N#CCNCC1=NC2=C(CCN2)S1 | N#CCNCc1nc2c(s1)CCN2 | false | CCCCCC1CC2CCCC2C1 | c1nc2c(s1)CCN2 | 194.263 | 51.6274 | 0.72428 | 5 | 2 | 23 | 60.74 |
CC1(O)CC1C1CCNS(=O)(=O)N1 | CC1(O)CC1C1CCNS(=O)(=O)N1 | true | CC1(C)CCCC(C2CC2(C)C)C1 | O=S1(=O)NCCC(C2CC2)N1 | 206.267 | 47.194 | -1.0464 | 3 | 3 | 27 | 78.43 |
CC=CN1SC(=NC1=NN)C#CC | CC#Cc1nc(=NN)n(C=CC)s1 | false | CCCC1CC(CC)C(CCC)C1 | N=c1ncs[nH]1 | 194.263 | 53.4104 | 0.581 | 5 | 1 | 23 | 56.2 |
CS(=O)(=O)C1OC1CC1CCNC1 | CS(=O)(=O)C1OC1CC1CCNC1 | true | CC(C)(C)C1CC1CC1CCCC1 | C1CC(CC2CO2)CN1 | 205.279 | 49.0985 | -0.2445 | 4 | 1 | 28 | 58.7 |
CC=C1COCC2=NC(OC1)=CS2 | CC=C1COCc2nc(cs2)OC1 | false | CCC1CCCC2CCC(CC1)C2 | C=C1COCc2nc(cs2)OC1 | 197.259 | 51.022 | 1.9984 | 4 | 0 | 24 | 31.35 |
CCNC1CC(=CC=C1)S(N)(=O)=O | CCNC1C=CC=C(S(N)(=O)=O)C1 | false | CCCC1CCCC(C(C)(C)C)C1 | C1=CCCC=C1 | 202.279 | 52.4119 | 0.0968 | 3 | 2 | 27 | 72.19 |
CC#CCNC(=N)C1=NSC(=O)N1 | CC#CCNC(=N)c1nsc(=O)[nH]1 | false | CCCCCC(C)C1CCC(C)C1 | O=c1[nH]cns1 | 196.235 | 51.0161 | -0.23033 | 4 | 3 | 21 | 81.63 |
CN1CCS(=O)(=O)C2CNN=CN12 | CN1CCS(=O)(=O)C2CNN=CN21 | false | CC1CCC(C)(C)C2CCCCC12 | O=S1(=O)CCNN2C=NNCC21 | 204.255 | 48.5385 | -1.5638 | 6 | 1 | 25 | 65.01 |
OC12COCC1N1CC2S(=O)(=O)C1 | O=S1(=O)CN2CC1C1(O)COCC21 | false | CC1(C)CC2CC1C1(C)CCCC21 | O=S1(=O)CN2CC1C1COCC12 | 205.235 | 43.8376 | -1.8136 | 5 | 1 | 24 | 66.84 |
CCCN1OCCNC(=O)NC1=S | CCCN1OCCNC(=O)NC1=S | true | CCCC1CCCCC(C)CC1C | O=C1NCCONC(=S)N1 | 203.267 | 52.0814 | 0.2277 | 3 | 2 | 26 | 53.6 |
O=C1N2CC22CCC3CC23S1(=O)=O | O=C1N2CC23CCC2CC23S1(=O)=O | false | CC1C2CC23CCC2CC23C1(C)C | O=C1N2CC23CCC2CC23S1(=O)=O | 199.231 | 43.8248 | 0.1417 | 3 | 0 | 22 | 54.22 |
CN1CC(O)C2C1C2(C)S(C)(=O)=O | CN1CC(O)C2C1C2(C)S(C)(=O)=O | true | CC1CC(C)C2C1C2(C)C(C)(C)C | C1CC2CC2N1 | 205.279 | 49.1636 | -0.9056 | 4 | 1 | 28 | 57.61 |
CN=CNC(=O)C1=C(C)C(=O)SN1 | CN=CNC(=O)c1[nH]sc(=O)c1C | false | CCCCC(C)C1CCC(C)C1C | O=c1cc[nH]s1 | 199.235 | 51.5589 | 0.13272 | 4 | 2 | 22 | 74.32 |
ClC1=CC2=C3C=C1CC3(CC2)C#C | C#CC12CCc3cc(Cl)c(cc31)C2 | false | CCC12CCC3CC(C)C(CC31)C2 | c1cc2c3cc1CC3CC2 | 188.657 | 53.988 | 2.7133 | 0 | 0 | 22 | 0 |
CC1CC(=O)C1C1=CC(Cl)=CN1C | CC1CC(=O)C1c1cc(Cl)cn1C | false | CC1CC(C)C(C2C(C)CC2C)C1 | O=C1CCC1c1ccc[nH]1 | 197.665 | 51.952 | 2.371 | 2 | 0 | 25 | 22 |
CC1=C2C(CC1)OC1=C2C(N)=NS1 | CC1=C2c3c(N)nsc3OC2CC1 | false | CC1CCC2CC3CCC(C)C3C12 | C1=C2c3cnsc3OC2CC1 | 194.259 | 52.7704 | 2.0536 | 4 | 1 | 23 | 48.14 |
CS(=O)(=O)C(CN1CCN=C1)C#C | C#CC(CN1C=NCC1)S(C)(=O)=O | false | CCC(CC1CCCC1)C(C)(C)C | C1=NCCN1 | 200.263 | 52.3968 | -0.6233 | 4 | 0 | 25 | 49.74 |
C=C1CC2=C(SC=C2)C2=COC=C12 | C=C1Cc2ccsc2-c2cocc21 | false | CC1CC2CCCC2C2CCCC12 | C=C1Cc2ccsc2-c2cocc21 | 188.251 | 54.759 | 3.5774 | 2 | 0 | 21 | 13.14 |
NC=CS(=O)(=O)C=COCCC=O | NC=CS(=O)(=O)C=COCCC=O | true | CCCCCCCC(C)(C)CCC | 205.235 | 48.0202 | -0.0921 | 5 | 1 | 24 | 86.46 | |
NC1=CNC(C(CO)C2CO2)=C1Cl | Nc1c[nH]c(C(CO)C2CO2)c1Cl | false | CCC(C1CC1)C1CCC(C)C1C | c1c[nH]c(CC2CO2)c1 | 202.641 | 49.7819 | 0.725 | 3 | 3 | 24 | 74.57 |
CC1C2CC1(C#C)C1CS(=O)(=O)N21 | C#CC12CC(C1C)N1C2CS1(=O)=O | false | CCC12CC(C3C1CC3(C)C)C2C | O=S1(=O)CC2C3CC(C3)N21 | 197.259 | 48.2488 | 0.042 | 2 | 0 | 24 | 37.38 |
CC1CC11COC(=C)C1NC(N)=S | C=C1OCC2(CC2C)C1NC(N)=S | false | CC(C)CC1C(C)CCC12CC2C | C=C1CC2(CC2)CO1 | 198.291 | 55.0151 | 0.7583 | 2 | 2 | 27 | 47.28 |
C1NC2CC1OC1=CSN=C1NC2 | c1snc2c1OC1CNC(CN2)C1 | false | C1CC2CCC3CCC(C3)CC2C1 | c1snc2c1OC1CNC(CN2)C1 | 197.263 | 51.4274 | 0.6779 | 5 | 2 | 24 | 46.18 |
CC(C)N(CC#N)N1C=NSC1=N | CC(C)N(CC#N)n1cnsc1=N | false | CCCC(C(C)C)C1CCCC1C | N=c1[nH]cns1 | 197.267 | 49.7917 | 0.29405 | 6 | 1 | 24 | 68.7 |
C1CC2OC1OC1=NSC=C1C=C2 | C1=CC2CCC(Oc3nscc31)O2 | false | C1CC2CCC3CCC(C3)CC2C1 | C1=CC2CCC(Oc3nscc31)O2 | 195.243 | 49.671 | 2.0538 | 4 | 0 | 22 | 31.35 |
CNC1=CN(C(=C)C(C)C)C(=O)S1 | C=C(C(C)C)n1cc(NC)sc1=O | false | CCC1CC(C)C(C(C)C(C)C)C1 | O=c1[nH]ccs1 | 198.291 | 58.2937 | 2.0782 | 4 | 1 | 27 | 34.03 |
OCC1=NC2=C(S1)C(=O)C(C2)C=O | O=CC1Cc2nc(CO)sc2C1=O | false | CCC1CC2CC(CC)C(C)C2C1 | O=C1CCc2ncsc21 | 197.215 | 45.6253 | 0.1893 | 5 | 1 | 20 | 67.26 |
CC1=CC2=C(CC1)OC1=C2SN=C1 | CC1=Cc2c(oc3cnsc23)CC1 | false | CC1CCC2CC3CCCC3C2C1 | C1=Cc2c(oc3cnsc23)CC1 | 191.255 | 53.858 | 3.2388 | 3 | 0 | 22 | 26.03 |
ClC1=C(SC2=C1ONC=N2)N1CC1 | Clc1c(N2CC2)sc2c1ONC=N2 | false | CC1C2CCCCC2CC1C1CC1 | C1=Nc2sc(N3CC3)cc2ON1 | 215.665 | 53.4577 | 1.7783 | 5 | 1 | 19 | 36.63 |
OC1=CC=C2SN=C(C3CCC3)N12 | Oc1ccc2snc(C3CCC3)n12 | false | CC1CCC2CCC(C3CCC3)C12 | c1cc2snc(C3CCC3)n2c1 | 194.259 | 51.3258 | 2.3689 | 4 | 1 | 23 | 37.53 |
CC(CO)C1=CC2=C(OC=CO2)S1 | CC(CO)c1cc2c(s1)OC=CO2 | false | CCC(C)C1CC2CCCCC2C1 | C1=COc2sccc2O1 | 198.243 | 50.2158 | 2.0863 | 4 | 1 | 23 | 38.69 |
ClC1=CNC2=C1C1OCOC1CO2 | Clc1c[nH]c2c1C1OCOC1CO2 | false | CC1CCC2CCC3CCCC3C12 | c1cc2c([nH]1)OCC1OCOC21 | 201.609 | 44.8637 | 1.4745 | 3 | 1 | 21 | 43.48 |
NC1=CN(CCC#CC=O)C=C1Cl | Nc1cn(CCC#CC=O)cc1Cl | false | CCCCCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 196.637 | 52.3114 | 1.3161 | 3 | 1 | 22 | 48.02 |
CON(C)C(=S)N1CC1C=NN=C | C=NN=CC1CN1C(=S)N(C)OC | false | CCCCC1CC1C(C)C(C)CC | C1CN1 | 200.267 | 55.905 | 0.1351 | 4 | 0 | 25 | 40.2 |
NC12CC3C(C=C1)C2N(O)S3(=O)=O | NC12C=CC3C1N(O)S(=O)(=O)C3C2 | false | CC1C2C3CCC2(C)CC3C1(C)C | O=S1(=O)NC2C3C=CC2C1C3 | 202.235 | 44.2867 | -0.9546 | 4 | 2 | 23 | 83.63 |
OC1=C(NC=N)SC2=C1C1CC2C1 | N=CNc1sc2c(c1O)C1CC2C1 | false | CCCC1CC2C3CC(C3)C2C1C | c1cc2c(s1)C1CC2C1 | 194.259 | 53.1062 | 2.44727 | 3 | 3 | 23 | 56.11 |
CC(CNC(=N)C1=NC=NS1)C#N | CC(C#N)CNC(=N)c1ncns1 | false | CCC(C)CCC(C)C1CCCC1 | c1ncsn1 | 195.251 | 49.5174 | 0.61275 | 5 | 2 | 22 | 85.45 |
C=C1CCC2NCC12C1=CC=CS1 | C=C1CCC2NCC12c1cccs1 | false | CC1CCC2CCC12C1CCCC1 | C=C1CCC2NCC12c1cccs1 | 191.299 | 56.1617 | 2.3077 | 2 | 1 | 26 | 12.03 |
CCC1C2CCC2NC(=S)NC1C | CCC1C(C)NC(=S)NC2CCC21 | false | CCC1C(C)CC(C)CC2CCC21 | S=C1NCCC2CCC2N1 | 198.335 | 58.6244 | 1.6574 | 1 | 2 | 31 | 24.06 |
CC1C2C3CCC1(C3)NC(=S)N2N | CC1C2C3CCC1(C3)NC(=S)N2N | true | CC1CC23CCC(C2)C(C1C)C3C | S=C1NC2CC3(CCC2C3)N1 | 197.307 | 54.7841 | 0.6074 | 2 | 2 | 28 | 41.29 |
CN1C2=CC(=O)NCC2=NS1(=O)=O | CN1C2=CC(=O)NCC2=NS1(=O)=O | true | CC1CCC2CC(C)(C)C(C)C2C1 | O=C1C=C2NS(=O)(=O)N=C2CN1 | 201.207 | 45.2105 | -1.3687 | 3 | 1 | 20 | 78.84 |
CC1CC2(N)C3NS(=O)(=O)NC23C1 | CC1CC2(N)C3NS(=O)(=O)NC32C1 | false | CC1CC2(C)C3CC(C)(C)CC32C1 | O=S1(=O)NC2C3CCCC32N1 | 203.267 | 47.0266 | -1.3276 | 3 | 3 | 26 | 84.22 |
O=S1(=O)OC2=CC=CC=NNC2=C1 | O=S1(=O)C=C2NN=CC=CC=C2O1 | false | CC1(C)CC2CCCCCCC2C1 | O=S1(=O)C=C2NN=CC=CC=C2O1 | 198.203 | 46.9385 | 0.2169 | 5 | 1 | 19 | 67.76 |
CNC(=O)OC1CC1C1=NC=NS1 | CNC(=O)OC1CC1c1ncns1 | false | CCC(C)CC1CC1C1CCCC1 | c1nsc(C2CC2)n1 | 199.235 | 46.5957 | 0.75 | 5 | 1 | 22 | 64.11 |
CS(=O)(=O)CC(C=O)C1=NNC=C1 | CS(=O)(=O)CC(C=O)c1cc[nH]n1 | false | CCC(CC(C)(C)C)C1CCCC1 | c1cn[nH]c1 | 202.235 | 47.1035 | -0.2632 | 4 | 1 | 23 | 79.89 |
CC1NC2(C)CCC(C12)S(C)(=O)=O | CC1NC2(C)CCC(S(C)(=O)=O)C12 | false | CC1CC2(C)CCC(C(C)(C)C)C12 | C1CC2CNC2C1 | 203.307 | 52.3585 | 0.56 | 3 | 1 | 30 | 46.17 |
CNN(C=C)C(=O)C1=C(C)C=NS1 | C=CN(NC)C(=O)c1sncc1C | false | CCC(CC)C(C)C1CCCC1C | c1cnsc1 | 197.263 | 52.2772 | 1.17162 | 4 | 1 | 24 | 45.23 |
CC12CS(=O)(=O)C=C1CC(CO)=C2 | CC12C=C(CO)CC1=CS(=O)(=O)C2 | false | CCC1CC2CC(C)(C)CC2(C)C1 | O=S1(=O)C=C2CC=CC2C1 | 200.259 | 49.7626 | 0.6274 | 3 | 1 | 25 | 54.37 |
COC(=CC1=C(Cl)C(N)=NO1)C#N | COC(C#N)=Cc1onc(N)c1Cl | false | CCC(CC)CC1CCC(C)C1C | c1cnoc1 | 199.597 | 46.5244 | 1.42108 | 5 | 1 | 19 | 85.07 |
CN1C2=C(SC=N2)C(O)CCC1=O | CN1C(=O)CCC(O)c2scnc21 | false | CC1CCC(C)C2CCCC2C1C | O=C1CCCc2scnc2N1 | 198.247 | 49.7178 | 0.9331 | 4 | 1 | 23 | 53.43 |
CC(CO)C1=CN=CC(Cl)=C1C=C | C=Cc1c(Cl)cncc1C(C)CO | false | CCC(C)C1CCCC(C)C1CC | c1ccncc1 | 197.665 | 54.8388 | 2.4738 | 2 | 1 | 25 | 33.12 |
CC#CS(=O)(=O)N1C=C(N=N1)C#C | C#Cc1cn(S(=O)(=O)C#CC)nn1 | false | CCCC(C)(C)C1CCC(CC)C1 | c1c[nH]nn1 | 195.203 | 45.7248 | -0.5819 | 5 | 0 | 18 | 64.85 |
CCC(N)C1=CC(=CS1)C1(O)CC1 | CCC(N)c1cc(C2(O)CC2)cs1 | false | CCC(C)C1CCC(C2(C)CC2)C1 | c1cc(C2CC2)cs1 | 197.303 | 54.6692 | 2.1393 | 3 | 2 | 28 | 46.25 |
CC1COC2=C(CCC1O)SN=N2 | CC1COc2nnsc2CCC1O | false | CC1CCC2CCCC2CCC1C | C1CCOc2nnsc2CC1 | 200.263 | 48.8958 | 0.8601 | 5 | 1 | 25 | 55.24 |
OC1COC2=C(OC1)C=C(S2)C=C | C=Cc1cc2c(s1)OCC(O)CO2 | false | CCC1CC2CCC(C)CCC2C1 | c1cc2c(s1)OCCCO2 | 198.243 | 51.4068 | 1.5232 | 4 | 1 | 23 | 38.69 |
CC(C)(C)C(O)CN=CNC(N)=S | CC(C)(C)C(O)CN=CNC(N)=S | true | CC(C)CCCCC(C)C(C)(C)C | 203.311 | 58.7419 | 0.2549 | 3 | 3 | 30 | 70.64 | |
CC1CS(=O)(=O)C2(COC2)C(C)O1 | CC1CS(=O)(=O)C2(COC2)C(C)O1 | true | CC1CC(C)C2(CCC2)C(C)(C)C1 | O=S1(=O)CCOCC12COC2 | 206.263 | 47.3458 | -0.0226 | 4 | 0 | 27 | 52.6 |
C=CC1(CNC1)ON1SC=CC1=N | C=CC1(On2sccc2=N)CNC1 | false | CCC1(CC2CCCC2C)CCC1 | N=c1ccsn1OC1CNC1 | 197.263 | 50.5414 | -0.01433 | 5 | 2 | 24 | 50.04 |
OC1C2(CCCC2NS1(=O)=O)C#N | N#CC12CCCC1NS(=O)(=O)C2O | false | CCC12CCCC1CC(C)(C)C2C | O=S1(=O)CC2CCCC2N1 | 202.235 | 43.7473 | -0.69972 | 4 | 2 | 23 | 90.19 |
CC(O)C(=C)S(=O)(=O)OC=CC=O | C=C(C(C)O)S(=O)(=O)OC=CC=O | false | CCCCCC(C)(C)C(C)C(C)C | 206.219 | 46.0296 | -0.0601 | 5 | 1 | 23 | 80.67 | |
CCC1=C(O)OC(C(C)OC)=C1Cl | CCc1c(O)oc(C(C)OC)c1Cl | false | CCC(C)C1CC(C)C(CC)C1C | c1ccoc1 | 204.653 | 50.1848 | 2.9084 | 3 | 1 | 26 | 42.6 |
NC(=S)NCC12CC(C1)C=NOC2 | NC(=S)NCC12CON=CC(C1)C2 | false | CC(C)CCC12CCCCC(C1)C2 | C1=NOCC2CC1C2 | 199.279 | 54.3891 | 0.232 | 3 | 2 | 26 | 59.64 |
C=NNCCOC1=NS(=O)(=O)C=C1 | C=NNCCOC1=NS(=O)(=O)C=C1 | true | CCCCCCC1CCC(C)(C)C1 | O=S1(=O)C=CC=N1 | 203.223 | 48.9985 | -0.5362 | 5 | 1 | 22 | 80.12 |
NC(=S)N1C=CC2=C1N=COC=C2 | NC(=S)n1ccc2c1N=COC=C2 | false | CC(C)C1CCC2CCCCCC21 | C1=Cc2cc[nH]c2N=CO1 | 193.231 | 54.8864 | 1.2405 | 4 | 1 | 20 | 52.54 |
CCCCC1=C(NC=N)NC(=O)S1 | CCCCc1sc(=O)[nH]c1NC=N | false | CCCCC1CC(C)CC1CCC | O=c1[nH]ccs1 | 199.279 | 55.9581 | 1.79797 | 3 | 3 | 26 | 68.74 |
CC1N=CN(O)C2CNS(=O)(=O)C12 | CC1N=CN(O)C2CNS(=O)(=O)C12 | true | CC1CCC(C)C2C1CCC2(C)C | O=S1(=O)NCC2NC=NCC21 | 205.239 | 46.078 | -1.2218 | 5 | 2 | 24 | 82 |
NC1=C(C=NN=C)C2=NSC=C2C1 | C=NN=CC1=C(N)Cc2csnc21 | false | CCCCC1C(C)CC2CCCC21 | C1=Cc2nscc2C1 | 192.247 | 54.9664 | 1.0554 | 5 | 1 | 21 | 63.63 |
ClC1=C2NC(C#N)=C(C#C)N2C=C1 | C#Cc1c(C#N)[nH]c2c(Cl)ccn12 | false | CCC1CC2C(C)CCC2C1CC | c1cc2[nH]ccn2c1 | 189.605 | 49.4077 | 1.77378 | 2 | 1 | 17 | 43.99 |
CC1C2NC(C(=C)S2(=O)=O)C1=NO | C=C1C2NC(C(C)C2=NO)S1(=O)=O | false | CCC1C(C)C2CC1C(C)C2(C)C | C=C1C2NC(CC2=N)S1(=O)=O | 202.235 | 47.157 | -0.3073 | 5 | 2 | 23 | 78.76 |
O=CN1CC11C=CC(C#C)S1(=O)=O | C#CC1C=CC2(CN2C=O)S1(=O)=O | false | CCC1CCC2(CC2CC)C1(C)C | O=S1(=O)CC=CC12CN2 | 197.215 | 46.1818 | -0.8589 | 3 | 0 | 20 | 54.22 |
CCC12NS(=O)(=O)C(OC1=O)C=C2 | CCC12C=CC(OC1=O)S(=O)(=O)N2 | false | CCC12CCC(CC1C)C(C)(C)C2 | O=C1OC2C=CC1NS2(=O)=O | 203.219 | 44.0975 | -0.4927 | 4 | 1 | 22 | 72.47 |
C=CC(=O)N1CC2=CC=CN2C1=S | C=CC(=O)N1Cc2cccn2C1=S | false | CCC(C)C1CC2CCCC2C1C | S=C1NCc2cccn21 | 192.243 | 53.175 | 1.1493 | 3 | 0 | 21 | 25.24 |
CN1CCC(CCN)C2=C1SN=C2 | CN1CCC(CCN)c2cnsc21 | false | CCCC1CCC(C)C2CCCC12 | c1nsc2c1CCCN2 | 197.307 | 56.4134 | 1.4154 | 4 | 1 | 28 | 42.15 |
CS(=O)(=O)N(CCN)N1CC1CN | CS(=O)(=O)N(CCN)N1CC1CN | true | CCCC(C1CC1CC)C(C)(C)C | C1CN1 | 208.287 | 50.1526 | -2.2354 | 5 | 2 | 29 | 92.43 |
CC1(CCN1)C=NN(C=O)C(N)=S | CC1(C=NN(C=O)C(N)=S)CCN1 | false | CCC(CCC1(C)CCC1)C(C)C | C1CNC1 | 200.267 | 54.2051 | -0.5738 | 4 | 2 | 25 | 70.72 |
CC(O)CN(C)N=COS(C)(=O)=O | CC(O)CN(C)N=COS(C)(=O)=O | true | CC(C)CC(C)CCCC(C)(C)C | 210.255 | 48.7316 | -0.7815 | 6 | 1 | 27 | 79.2 | |
CN1C2=C(C=C(N)S2)C(N)C1(C)C | CN1c2sc(N)cc2C(N)C1(C)C | false | CC1CC2C(C1)C(C)C(C)(C)C2C | c1cc2c(s1)NCC2 | 197.307 | 58.1418 | 1.5585 | 4 | 2 | 28 | 55.28 |
C=C1C2=C(SC(=O)N2)C2=NON=C12 | C=C1c2nonc2-c2sc(=O)[nH]c21 | false | CC1CC2C(C)C3CCCC3C2C1 | C=C1c2nonc2-c2sc(=O)[nH]c21 | 193.187 | 46.3677 | 0.8613 | 5 | 1 | 16 | 71.78 |
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