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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
O=S(=O)(CN1C2C1C1CC2O1)C#C | C#CS(=O)(=O)CN1C2C3CC(O3)C21 | false | CCC(C)(C)CC1C2C3CC(C3)C12 | C1C2OC1C1NC21 | 199.231 | 45.3128 | -0.8267 | 4 | 0 | 22 | 46.38 |
COCC1=CSC2=C1C(C=C)=CN2 | C=Cc1c[nH]c2scc(COC)c12 | false | CCCC1CCC2CCC(CC)C12 | c1cc2ccsc2[nH]1 | 193.271 | 56.9797 | 3.0188 | 2 | 1 | 24 | 25.02 |
C=C1CC2=NNC(S2)=NN=CCO1 | C=C1CC2=NNC(=NN=CCO1)S2 | false | CC1CCCCCC2CCC(C1)C2 | C=C1CC2=NNC(=NN=CCO1)S2 | 196.235 | 53.7977 | 0.9121 | 6 | 1 | 21 | 58.34 |
CC1=C2C(=O)C(=C)C(=NO)C2=CS1 | C=C1C(=O)c2c(csc2C)C1=NO | false | CCC1C(C)C(C)C2C(C)CCC12 | C=C1C(=N)c2cscc2C1=O | 193.227 | 50.85 | 1.98732 | 4 | 1 | 20 | 49.66 |
OC1=CN=C2NNC(C#C)C2=C1Cl | C#CC1NNc2ncc(O)c(Cl)c21 | false | CCC1CCC2CCC(C)C(C)C12 | c1cnc2c(c1)CNN2 | 195.609 | 49.2442 | 1.045 | 4 | 3 | 19 | 57.18 |
NCC=C1OC2=C(OC1=C)C=CS2 | C=C1Oc2ccsc2OC1=CCN | false | CCCC1CC2CCCC2CC1C | C=C1Oc2ccsc2OC1=C | 195.243 | 51.8524 | 1.8756 | 4 | 1 | 22 | 44.48 |
O=CNN1C=CC#CCONC1=S | O=CNN1C=CC#CCONC1=S | true | CCCC1CCCCCCCC1C | S=C1NC=CC#CCON1 | 197.219 | 49.6404 | -0.7138 | 3 | 2 | 20 | 53.6 |
CC1=NOCC1C1=CC(Cl)=C(N)N1 | CC1=NOCC1c1cc(Cl)c(N)[nH]1 | false | CC1CC(C2CCCC2C)CC1C | C1=NOCC1c1ccc[nH]1 | 199.641 | 52.0171 | 1.74 | 3 | 2 | 23 | 63.4 |
OC1CC2C(CS1(=O)=O)C2OC=C | C=COC1C2CC(O)S(=O)(=O)CC21 | false | CCCC1C2CC(C)C(C)(C)CC12 | O=S1(=O)CCC2CC2C1 | 204.247 | 46.4606 | -0.102 | 4 | 1 | 25 | 63.6 |
CC1NC(=S)N2C1=CC1=CON=C21 | CC1NC(=S)n2c1cc1conc12 | false | CC1CC(C)C2C1CC1CCCC12 | S=C1NCc2cc3conc3n21 | 193.231 | 51.5457 | 1.4265 | 4 | 1 | 20 | 42.99 |
CN(C=N)C1C(C#N)C1S(O)(=O)=O | CN(C=N)C1C(C#N)C1S(=O)(=O)O | false | CCC(C)C1C(CC)C1C(C)(C)C | C1CC1 | 203.223 | 44.7743 | -0.69635 | 4 | 2 | 22 | 105.25 |
CC#CC(=CC#N)C1=NSNC1=O | CC#CC(=CC#N)c1ns[nH]c1=O | false | CCCC(CCC)C1CCCC1C | O=c1cns[nH]1 | 191.215 | 49.7747 | 0.76168 | 4 | 1 | 18 | 69.54 |
CC#CCC(=O)NOC1=CC=CS1 | CC#CCC(=O)NOc1cccs1 | false | CCCCC(C)CCC1CCCC1 | c1ccsc1 | 195.243 | 51.1567 | 1.5715 | 3 | 1 | 22 | 38.33 |
C#CC1=C2C3C4CN4CC3C2=CS1 | C#Cc1scc2c1C1C2CN2CC12 | false | CCC1CCC2C3CC4CC4C3C12 | c1scc2c1C1CN3CC3C21 | 187.267 | 53.097 | 1.608 | 2 | 0 | 22 | 3.01 |
OC1CCC2C1N2N=C1OC=CS1 | OC1CCC2C1N2N=c1occs1 | false | CC1CCC2C(CC3CCCC3)C12 | c1csc(=NN2C3CCCC32)o1 | 198.247 | 46.8038 | 0.3643 | 5 | 1 | 23 | 48.74 |
CN(C(N)=S)C1=CCCC(=C)C1=C | C=C1CCC=C(N(C)C(N)=S)C1=C | false | CC(C)C(C)C1CCCC(C)C1C | C=C1C=CCCC1=C | 194.303 | 60.1454 | 1.9519 | 1 | 1 | 27 | 29.26 |
C=CS(=O)(=O)N1C=CNC=C1C#N | C=CS(=O)(=O)N1C=CNC=C1C#N | true | CCC1CCCCC1C(C)(C)CC | C1=CNC=CN1 | 197.219 | 46.9275 | 0.20108 | 4 | 1 | 20 | 73.2 |
CNC12CC1N(C)S(=O)(=O)C2C=C | C=CC1C2(NC)CC2N(C)S1(=O)=O | false | CCC1C(C)(C)C(C)C2CC21CC | O=S1(=O)CC2CC2N1 | 202.279 | 50.8635 | -0.4533 | 3 | 1 | 27 | 49.41 |
CCC1C(C)=CC(OC=C)S1(=O)=O | C=COC1C=C(C)C(CC)S1(=O)=O | false | CCCC1CC(C)C(CC)C1(C)C | O=S1(=O)CC=CC1 | 202.275 | 51.8258 | 1.6259 | 3 | 0 | 27 | 43.37 |
OCCC1=C(N=CO1)C1=NSC=N1 | OCCc1ocnc1-c1ncsn1 | false | CCCC1CCCC1C1CCCC1 | c1nc(-c2ncsn2)co1 | 197.219 | 46.1958 | 0.7279 | 6 | 1 | 20 | 72.04 |
CN1CC23C(NN=C2C)C3NC1=S | CC1=NNC2C3NC(=S)N(C)CC123 | false | CC1CC2C3CCC(C)C32CC1C | S=C1NCC23C=NNC2C3N1 | 196.279 | 54.6174 | -0.4774 | 3 | 2 | 25 | 39.66 |
NC1(CC1)C12COC1S(=O)(=O)NC2 | NC1(C23CNS(=O)(=O)C2OC3)CC1 | false | CC1(C)CCC2(C3(C)CC3)CCC12 | O=S1(=O)NCC2(C3CC3)COC21 | 204.251 | 45.2479 | -1.2466 | 4 | 2 | 25 | 81.42 |
O=C1CCC2NC1COCS2(=O)=O | O=C1CCC2NC1COCS2(=O)=O | true | CC1CCC2CC1CCCC2(C)C | O=C1CCC2NC1COCS2(=O)=O | 205.235 | 44.6915 | -0.9639 | 5 | 1 | 24 | 72.47 |
CCC1=C(N)C(CC(N)=N)=C(O)S1 | CCc1sc(O)c(CC(=N)N)c1N | false | CCC1CC(C)C(CC(C)C)C1C | c1ccsc1 | 199.279 | 55.3923 | 1.07677 | 4 | 4 | 26 | 96.12 |
COC1CCCC2=C(SN=N2)C1O | COC1CCCc2nnsc2C1O | false | CCC1CCCC2CCCC2C1C | C1CCc2nnsc2CC1 | 200.263 | 48.6038 | 0.9228 | 5 | 1 | 25 | 55.24 |
OC1(CCNC1=N)C1CNC(=S)N1 | N=C1NCCC1(O)C1CNC(=S)N1 | false | CC1CCC(C2(C)CCCC2C)C1 | N=C1NCCC1C1CNC(=S)N1 | 200.267 | 52.8206 | -1.46563 | 3 | 5 | 25 | 80.17 |
N=CC1=C(NC2=C1NC(=N)S2)C#C | C#Cc1[nH]c2sc(=N)[nH]c2c1C=N | false | CCC1CC2CC(C)CC2C1CC | N=c1[nH]c2cc[nH]c2s1 | 190.231 | 52.2018 | 1.01594 | 3 | 4 | 19 | 79.28 |
ON=CC#CC=CS(=O)(=O)ON=C | C=NOS(=O)(=O)C=CC#CC=NO | false | CCCCCCCC(C)(C)CCC | 202.191 | 46.7483 | -0.0745 | 6 | 1 | 19 | 88.32 | |
CC(C)C1=CC(Cl)=C(NC=O)N=N1 | CC(C)c1cc(Cl)c(NC=O)nn1 | false | CCCC1CCC(C(C)C)CC1C | c1ccnnc1 | 199.641 | 50.8177 | 1.8217 | 3 | 1 | 23 | 54.88 |
OCC=C1C=CC2CNC(=S)NC12 | OCC=C1C=CC2CNC(=S)NC12 | true | CCCC1CCC2CCC(C)CC12 | C=C1C=CC2CNC(=S)NC12 | 196.275 | 55.3232 | -0.0626 | 2 | 3 | 25 | 44.29 |
CN1C(=O)OC2C3C=CS(=O)(=O)C123 | CN1C(=O)OC2C3C=CS(=O)(=O)C321 | false | CC1CC2C3CCC(C)(C)C32C1C | O=C1NC23C(C=CS2(=O)=O)C3O1 | 201.203 | 42.3128 | -0.2948 | 4 | 0 | 20 | 63.68 |
OS(=O)(=O)C1CCNN=CCC=C1 | O=S(=O)(O)C1C=CCC=NNCC1 | false | CC(C)(C)C1CCCCCCCC1 | C1=CCCCNN=CC1 | 204.251 | 50.2053 | 0.1682 | 4 | 2 | 25 | 78.76 |
CNCC(C)N1CC(=O)NS1(=O)=O | CNCC(C)N1CC(=O)NS1(=O)=O | true | CCCC(C)C1CC(C)CC1(C)C | O=C1CNS(=O)(=O)N1 | 207.255 | 47.1572 | -1.7291 | 4 | 2 | 26 | 78.51 |
CC1=CCC(=O)C11CC=CS1(=O)=O | CC1=CCC(=O)C12CC=CS2(=O)=O | false | CC1CCC(C)C12CCCC2(C)C | O=C1CC=CC12CC=CS2(=O)=O | 198.243 | 48.7888 | 0.9765 | 3 | 0 | 23 | 51.21 |
CN1C(C=O)S(=O)(=O)N=C1N1CC1 | CN1C(N2CC2)=NS(=O)(=O)C1C=O | false | CCC1C(C)C(C2CC2)CC1(C)C | O=S1(=O)CNC(N2CC2)=N1 | 203.223 | 45.5428 | -1.5418 | 5 | 0 | 22 | 69.82 |
NC1CN(C2CC12)C1=NNC(=O)S1 | NC1CN(c2n[nH]c(=O)s2)C2CC12 | false | CC1CCC(C2CC(C)C3CC32)C1 | O=c1[nH]nc(N2CCC3CC32)s1 | 198.251 | 49.9511 | -0.6328 | 5 | 2 | 23 | 75.01 |
NC(=N)C#CCC1=C(O)OC(=O)S1 | N=C(N)C#CCc1sc(=O)oc1O | false | CC(C)CCCC1CC(C)CC1C | O=c1occs1 | 198.203 | 47.9139 | -0.11123 | 5 | 3 | 19 | 100.31 |
C=CS(=O)(=O)OCC#CCCC#N | C=CS(=O)(=O)OCC#CCCC#N | true | CCCCCCCCC(C)(C)CC | 199.231 | 47.6918 | 0.78348 | 4 | 0 | 22 | 67.16 | |
CC1C(N)C=CC2(CC2)OS1(=O)=O | CC1C(N)C=CC2(CC2)OS1(=O)=O | true | CC1CCC2(CC2)CC(C)(C)C1C | O=S1(=O)CCC=CC2(CC2)O1 | 203.263 | 48.5472 | 0.151 | 4 | 1 | 26 | 69.39 |
NCC1C(=C)C2(CC2N)OS1(=O)=O | C=C1C(CN)S(=O)(=O)OC12CC2N | false | CCC1C(C)C2(CC2C)CC1(C)C | C=C1CS(=O)(=O)OC12CC2 | 204.251 | 47.3106 | -1.3003 | 5 | 2 | 25 | 95.41 |
CCC1CN2C(CC3=NSN=C23)=N1 | CCC1CN2C(=N1)Cc1nsnc12 | false | CCC1CC2CC3CCCC3C2C1 | C1CN2C(=N1)Cc1nsnc12 | 194.263 | 52.473 | 1.0913 | 5 | 0 | 23 | 41.38 |
CC=C1C(O)C=C2N=CNC(=S)N12 | CC=C1C(O)C=C2N=CNC(=S)N21 | false | CCC1C(C)CC2CCCC(C)C21 | C=C1CC=C2N=CNC(=S)N12 | 195.247 | 53.9115 | 0.3245 | 3 | 2 | 22 | 47.86 |
CNC1=C2N(C(C)C2(C)O)C(=O)S1 | CNc1sc(=O)n2c1C(C)(O)C2C | false | CCC1CC(C)C2C(C)C(C)(C)C12 | O=c1scc2n1CC2 | 200.263 | 52.4075 | 0.7336 | 5 | 2 | 25 | 54.26 |
CCN1C(C)C2C1S(=O)(=O)C=C2C | CCN1C(C)C2C(C)=CS(=O)(=O)C21 | false | CCC1C(C)C2C(C)CC(C)(C)C12 | O=S1(=O)C=CC2CNC21 | 201.291 | 51.7968 | 0.9849 | 3 | 0 | 28 | 37.38 |
CC1C(CN)CCC1ONC(N)=S | CC1C(CN)CCC1ONC(N)=S | true | CCC1CCC(CCC(C)C)C1C | C1CCCC1 | 203.311 | 55.7365 | 0.1246 | 3 | 3 | 30 | 73.3 |
CC1=NC(=CS1)C1=CNC=C1CN | Cc1nc(-c2c[nH]cc2CN)cs1 | false | CCC1CCCC1C1CCC(C)C1 | c1cc(-c2cscn2)c[nH]1 | 193.275 | 54.5291 | 1.90532 | 3 | 2 | 24 | 54.7 |
CC1=CC(=O)N2C1C(C#N)S2(=O)=O | CC1=CC(=O)N2C1C(C#N)S2(=O)=O | true | CCC1C2C(C)CC(C)C2C1(C)C | O=C1C=CC2CS(=O)(=O)N12 | 198.203 | 42.7118 | -0.62092 | 4 | 0 | 19 | 78.24 |
N=C1NCC2NCS(=O)(=O)CC2N1 | N=C1NCC2NCS(=O)(=O)CC2N1 | true | CC1CCC2CCC(C)(C)CC2C1 | N=C1NCC2NCS(=O)(=O)CC2N1 | 204.255 | 48.2306 | -2.17333 | 4 | 4 | 25 | 94.08 |
CC1(CC2CN(CC12)C(N)=S)C#C | C#CC1(C)CC2CN(C(N)=S)CC21 | false | CCC1(C)CC2CC(C(C)C)CC21 | C1CC2CNCC12 | 194.303 | 56.8954 | 0.8212 | 1 | 1 | 27 | 29.26 |
CNN1C(=C)C=C2NS(=O)(=O)N=C12 | C=c1cc2c(n1NC)=NS(=O)(=O)N2 | false | CCC1C(C)CC2CC(C)(C)CC21 | C=c1cc2c([nH]1)=NS(=O)(=O)N2 | 200.223 | 48.5622 | -1.6384 | 4 | 2 | 21 | 75.49 |
CN=C1N(O)C(=O)C(C)=NC=C1Cl | CN=c1c(Cl)cnc(C)c(=O)n1O | false | CCC1C(C)CCC(C)C(C)C1C | N=c1ccncc(=O)[nH]1 | 201.613 | 46.9155 | -0.02708 | 5 | 1 | 21 | 67.48 |
O=S1(=O)NC=CC11CCC1N1CC1 | O=S1(=O)NC=CC12CCC2N1CC1 | false | CC1(C)CCCC12CCC2C1CC1 | O=S1(=O)NC=CC12CCC2N1CC1 | 200.263 | 48.5215 | -0.3501 | 3 | 1 | 25 | 49.18 |
OCC=NN=CC1=NC=C(S1)C#N | N#Cc1cnc(C=NN=CCO)s1 | false | CCCCCCC1CCC(CC)C1 | c1cscn1 | 194.219 | 50.0008 | 0.41178 | 6 | 1 | 19 | 81.63 |
S=C1NNC(C#C)C(ON1)C1CN1 | C#CC1NNC(=S)NOC1C1CN1 | false | CCC1CCC(C)CCC1C1CC1 | S=C1NNCC(C2CN2)ON1 | 198.251 | 51.2898 | -1.7575 | 4 | 4 | 23 | 67.26 |
C=CN1C(=O)NC2=C(SN=C2)C1=N | C=Cn1c(=O)[nH]c2cnsc2c1=N | false | CCC1C(C)CC2CCCC2C1C | N=c1[nH]c(=O)[nH]c2cnsc12 | 194.219 | 50.4724 | 0.36607 | 5 | 2 | 19 | 74.53 |
CNN=CC(C)(CN)CS(O)(=O)=O | CNN=CC(C)(CN)CS(=O)(=O)O | false | CCCCC(C)(CC)CC(C)(C)C | 209.271 | 51.1287 | -0.9556 | 5 | 3 | 28 | 104.78 | |
O=CC12CC(C#C)C1NCS2(=O)=O | C#CC1CC2(C=O)C1NCS2(=O)=O | false | CCC1CC2(CC)C1CCC2(C)C | O=S1(=O)CNC2CCC21 | 199.231 | 46.4455 | -1.0787 | 4 | 1 | 22 | 63.24 |
CC1NC2C3OS(=O)(=O)C3CC2=C1 | CC1C=C2CC3C(OS3(=O)=O)C2N1 | false | CC1CC2CC3C(CC3(C)C)C2C1 | O=S1(=O)OC2C3NCC=C3CC21 | 201.247 | 46.6665 | -0.226 | 4 | 1 | 24 | 55.4 |
CC1C2OS(=O)(=O)C(=C)C(C)C12O | C=C1C(C)C2(O)C(C)C2OS1(=O)=O | false | CC1C(C)C2(C)C(C)C2CC1(C)C | C=C1CC2CC2OS1(=O)=O | 204.247 | 46.2106 | 0.2456 | 4 | 1 | 25 | 63.6 |
NCC1(COCC1=C)C1=NC=NS1 | C=C1COCC1(CN)c1ncns1 | false | CCC1(C2CCCC2)CCCC1C | C=C1COCC1c1ncns1 | 197.263 | 50.6004 | 0.321 | 5 | 1 | 24 | 61.03 |
CC1OCC(=C1)S(=O)(=O)C1CNC1 | CC1C=C(S(=O)(=O)C2CNC2)CO1 | false | CC1CCC(C(C)(C)C2CCC2)C1 | O=S(=O)(C1=CCOC1)C1CNC1 | 203.263 | 49.0745 | -0.3244 | 4 | 1 | 26 | 55.4 |
C=CC12OC3OC1C2C(=O)S3(=O)=O | C=CC12OC3OC1C2C(=O)S3(=O)=O | true | CCC12CC3CC1C2C(C)C3(C)C | O=C1C2C3OC(OC32)S1(=O)=O | 202.187 | 40.0908 | -0.805 | 5 | 0 | 19 | 69.67 |
NC1=C(Cl)C=C(S1)C1OCC=NO1 | Nc1sc(C2OCC=NO2)cc1Cl | false | CC1CC(C2CCCCC2)CC1C | C1=NOC(c2cccs2)OC1 | 218.665 | 52.0114 | 2.0149 | 5 | 1 | 20 | 56.84 |
NC12CCCN3C1C3S(=O)(=O)OC2 | NC12CCCN3C1C3S(=O)(=O)OC2 | true | CC1(C)CCC2(C)CCCC3C1C32 | O=S1(=O)OCC2CCCN3C2C31 | 204.251 | 45.3062 | -1.152 | 5 | 1 | 25 | 72.4 |
CNC(CC1=CSC(OC)=N1)=NN | CNC(Cc1csc(OC)n1)=NN | false | CCC(CC)CC1CCC(CC)C1 | c1cscn1 | 200.267 | 53.0521 | 0.1858 | 5 | 2 | 25 | 72.53 |
CN(CC=C)N1C=C(Cl)C(=N)N1O | C=CCN(C)n1cc(Cl)c(=N)n1O | false | CCCC(C)C1CC(C)C(C)C1C | N=c1cc[nH][nH]1 | 202.645 | 49.6762 | 0.41357 | 5 | 2 | 24 | 57.18 |
C=C1CS(=O)(=O)CN2CC1(C2)C=O | C=C1CS(=O)(=O)CN2CC1(C=O)C2 | false | CCC12CC(CC(C)(C)CC1C)C2 | C=C1CS(=O)(=O)CN2CC1C2 | 201.247 | 47.8638 | -0.5706 | 4 | 0 | 24 | 54.45 |
CC1(NC(=S)N2CCC12)C1CC1O | CC1(C2CC2O)NC(=S)N2CCC21 | false | CC1CC(C)(C2CC2C)C2CCC12 | S=C1NC(C2CC2)C2CCN12 | 198.291 | 53.3635 | 0.0883 | 2 | 2 | 27 | 35.5 |
CCC1C2CCS(=O)(=O)NNC12C | CCC1C2CCS(=O)(=O)NNC12C | true | CCC1C2CCC(C)(C)CCC12C | O=S1(=O)CCC2CC2NN1 | 204.295 | 50.3512 | 0.2288 | 3 | 2 | 29 | 58.2 |
CC1=C(CN)SC2=C1NS(=O)(=O)C2 | Cc1c(CN)sc2c1NS(=O)(=O)C2 | false | CCC1CC2CC(C)(C)CC2C1C | O=S1(=O)Cc2sccc2N1 | 218.303 | 53.1939 | 0.77052 | 4 | 2 | 23 | 72.19 |
NC12CCC(O)C1NC1=C2C=CS1 | NC12CCC(O)C1Nc1sccc12 | false | CC1CCC2(C)C1CC1CCCC12 | c1cc2c(s1)NC1CCCC21 | 196.275 | 52.8359 | 0.8509 | 4 | 3 | 25 | 58.28 |
OCC1=CC=CC2=C1ONC(=S)N2 | OCc1cccc2c1ONC(=S)N2 | false | CCC1CCCC2CC(C)CCC12 | S=C1NOc2ccccc2N1 | 196.231 | 52.3492 | 0.7727 | 3 | 3 | 21 | 53.52 |
COC1=NS(=O)(=O)C(CCC#N)=C1 | COC1=NS(=O)(=O)C(CCC#N)=C1 | true | CCCCC1CC(CC)CC1(C)C | O=S1(=O)C=CC=N1 | 200.219 | 46.2938 | 0.56238 | 4 | 0 | 21 | 79.52 |
O=C1OC2C1COC2C1=NSN=C1 | O=C1OC2C1COC2c1cnsn1 | false | CC1CC2C1CCC2C1CCCC1 | O=C1OC2C1COC2c1cnsn1 | 198.203 | 41.972 | 0.151 | 6 | 0 | 19 | 61.31 |
CC(=C)OC1OC(=C)C2=CSN=C12 | C=C(C)OC1OC(=C)c2csnc21 | false | CC(C)CC1CC(C)C2CCCC12 | C=C1OCc2nscc21 | 195.243 | 50.873 | 2.6928 | 4 | 0 | 22 | 31.35 |
NC1COCC1=CCC1=CSN=N1 | NC1COCC1=CCc1csnn1 | false | CC1CCCC1CCC1CCCC1 | C(Cc1csnn1)=C1CCOC1 | 197.263 | 50.4904 | 0.3645 | 5 | 1 | 24 | 61.03 |
CS(=O)(=O)C(=C)C1CC2=NON=C12 | C=C(C1Cc2nonc21)S(C)(=O)=O | false | CC(C1CC2CCCC21)C(C)(C)C | C1Cc2nonc21 | 200.219 | 44.7268 | 0.2676 | 5 | 0 | 21 | 73.06 |
CNC(=S)N1SC(CC=O)=CC1=N | CNC(=S)n1sc(CC=O)cc1=N | false | CCCC1CC(C)C(C(C)CC)C1 | N=c1ccs[nH]1 | 215.303 | 54.9874 | 0.12287 | 5 | 2 | 22 | 57.88 |
CC=CCN1CCNN(C)C(=S)N1 | CC=CCN1CCNN(C)C(=S)N1 | true | CCCCC1CCCC(C)C(C)C1 | S=C1NNCCNN1 | 200.311 | 57.8864 | 0.104 | 3 | 2 | 29 | 30.54 |
CS(=O)(=O)C1=NNCC2(CC12)C=O | CS(=O)(=O)C1=NNCC2(C=O)CC12 | false | CCC12CCCC(C(C)(C)C)C1C2 | C1=NNCC2CC12 | 202.235 | 46.8855 | -0.8471 | 5 | 1 | 23 | 75.6 |
ONC(=S)N(O)C1=C(C=CS1)C#C | C#Cc1ccsc1N(O)C(=S)NO | false | CCC(C)C(C)C1CCCC1CC | c1ccsc1 | 214.271 | 54.0397 | 1.1887 | 4 | 3 | 19 | 55.73 |
ON=CC1C(O)C2=C(SN=C12)C#N | N#Cc1snc2c1C(O)C2C=NO | false | CCCC1C(C)C2C(CC)CCC12 | c1snc2c1CC2 | 195.203 | 44.8083 | 0.60538 | 6 | 2 | 18 | 89.5 |
NC(=N)C1=CC2=C(S1)C(CO)=CO2 | N=C(N)c1cc2occ(CO)c2s1 | false | CCC1CCC2CC(C(C)C)CC12 | c1cc2sccc2o1 | 196.231 | 51.0299 | 1.27067 | 4 | 3 | 21 | 83.24 |
NC(=S)NCC1C2CC(NC12)C=C | C=CC1CC2C(CNC(N)=S)C2N1 | false | CCC1CC2C(CCC(C)C)C2C1 | C1CC2CC2N1 | 197.307 | 57.2938 | -0.0179 | 2 | 3 | 28 | 50.08 |
CC1CN=C2N3SC(O)=CN3C=C12 | CC1CN=C2C1=CN1C=C(O)SN21 | false | CC1CC2CC3C(C)CCC3C2C1 | C1=CN2C=C3CCN=C3N2S1 | 195.247 | 51.5298 | 1.4698 | 5 | 1 | 22 | 39.07 |
CC1=CC=CC(=C)S(=O)(=O)C(=O)C1 | C=C1C=CC=C(C)CC(=O)S1(=O)=O | false | CC1CCCC(C)C(C)(C)C(C)C1 | C=C1C=CC=CCC(=O)S1(=O)=O | 198.243 | 50.5808 | 1.3477 | 3 | 0 | 23 | 51.21 |
CN1C(=N)SC2=C1C1=NNC=C1O2 | Cn1c(=N)sc2oc3c[nH]nc3c21 | false | CC1CC2CC3CCCC3C2C1C | N=c1[nH]c2c(oc3c[nH]nc32)s1 | 194.219 | 48.5684 | 1.18857 | 5 | 2 | 19 | 70.6 |
COCCCC(CN)C1=CSC=C1 | COCCCC(CN)c1ccsc1 | false | CCCCCC(CC)C1CCCC1 | c1ccsc1 | 199.319 | 57.2244 | 2.217 | 3 | 1 | 30 | 35.25 |
CC1=NN2OCC(=C)S(=O)(=O)C2=C1 | C=C1COn2nc(C)cc2S1(=O)=O | false | CC1CC2CCC(C)C(C)(C)C2C1 | C=C1COn2nccc2S1(=O)=O | 200.219 | 44.7368 | -0.07888 | 5 | 0 | 21 | 61.19 |
CCC1=CC2C(C1)N2C1=CSN=N1 | CCC1=CC2C(C1)N2c1csnn1 | false | CCC1CC2C(C1)C2C1CCCC1 | C1=CC2C(C1)N2c1csnn1 | 193.275 | 52.955 | 1.8354 | 4 | 0 | 24 | 28.79 |
CCNC(C)CC(C)S(=O)(=O)C#N | CCNC(C)CC(C)S(=O)(=O)C#N | true | CCCC(C)CC(C)C(C)(C)CC | 204.295 | 51.7505 | 0.65888 | 4 | 1 | 29 | 69.96 | |
CC12CC1C(=O)N(C2)C(=S)N1CC1 | CC12CC1C(=O)N(C(=S)N1CC1)C2 | false | CC(C1CC1)C1CC2(C)CC2C1C | O=C1C2CC2CN1C(=S)N1CC1 | 196.275 | 52.098 | 0.4553 | 2 | 0 | 25 | 23.32 |
CNC(=S)N1C(C)=CC(N)C1=NO | CNC(=S)N1C(C)=CC(N)C1=NO | true | CCC(C)C1C(C)CC(C)C1CC | N=C1CC=CN1 | 200.267 | 54.4506 | -0.1749 | 4 | 3 | 25 | 73.88 |
CC1=C(C2CO2)C(=C)OCS1(=O)=O | C=C1OCS(=O)(=O)C(C)=C1C1CO1 | false | CC1CCC(C)(C)C(C)C1C1CC1 | C=C1OCS(=O)(=O)C=C1C1CO1 | 202.231 | 46.4518 | 0.5754 | 4 | 0 | 23 | 55.9 |
CC(C(O)S(=O)(=O)NN)C1(O)CC1 | CC(C(O)S(=O)(=O)NN)C1(O)CC1 | true | CCC(C)(C)C(C)C(C)C1(C)CC1 | C1CC1 | 210.255 | 45.5975 | -1.7411 | 5 | 4 | 27 | 112.65 |
NC1=NC=C(O1)C1CCOS1(=O)=O | Nc1ncc(C2CCOS2(=O)=O)o1 | false | CC1CCC(C2CCCC2(C)C)C1 | O=S1(=O)OCCC1c1cnco1 | 204.207 | 43.1452 | 0.048 | 6 | 1 | 21 | 95.42 |
CCOC1=CC(OCC=C)=C(O)S1 | C=CCOc1cc(OCC)sc1O | false | CCCCC1CC(CCC)CC1C | c1ccsc1 | 200.259 | 52.8448 | 2.4172 | 4 | 1 | 25 | 38.69 |
C=C1C2=C(SC=N2)C2CCC2C1=O | C=C1C(=O)C2CCC2c2scnc21 | false | CC1C(C)C2CCC2C2CCCC12 | C=C1C(=O)C2CCC2c2scnc21 | 191.255 | 51.62 | 2.2326 | 3 | 0 | 22 | 29.96 |
CC=C1OC(C2(N)CC12)S(O)(=O)=O | CC=C1OC(S(=O)(=O)O)C2(N)CC12 | false | CCC1CC(C(C)(C)C)C2(C)CC12 | C=C1OCC2CC12 | 205.235 | 45.204 | -0.1483 | 4 | 2 | 24 | 89.62 |
O=S1(=O)NNCC2=CC3(CC3)CC12 | O=S1(=O)NNCC2=CC3(CC3)CC21 | false | CC1(C)CCCC2CC3(CC3)CC21 | O=S1(=O)NNCC2=CC3(CC3)CC21 | 200.263 | 48.2132 | -0.0971 | 3 | 2 | 25 | 58.2 |
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