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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN(CCC#CC1=NSN=N1)C=O | CN(C=O)CCC#Cc1nnsn1 | false | CCC(C)CCCCC1CCCC1 | c1nnsn1 | 196.235 | 47.893 | -0.2371 | 5 | 0 | 21 | 58.98 |
CCC1=CC=C(S1)C=C(CO)C#C | C#CC(=Cc1ccc(CC)s1)CO | false | CCC(CC)CC1CCC(CC)C1 | c1ccsc1 | 192.283 | 57.5928 | 2.3194 | 2 | 1 | 25 | 20.23 |
NCC1N(O)S(=O)(=O)C2=C1CCO2 | NCC1C2=C(OCC2)S(=O)(=O)N1O | false | CCC1C2CCCC2C(C)(C)C1C | O=S1(=O)NCC2=C1OCC2 | 206.223 | 42.9827 | -1.0198 | 5 | 2 | 23 | 92.86 |
CCC=C1CNC2=C(CO1)SN=N2 | CCC=C1CNc2nnsc2CO1 | false | CCCC1CCC2CCCC2CC1 | C=C1CNc2nnsc2CO1 | 197.263 | 51.5617 | 1.7741 | 5 | 1 | 24 | 47.04 |
CCCCC1(C)OC1CS(C)(=O)=O | CCCCC1(C)OC1CS(C)(=O)=O | true | CCCCC1(C)CC1CC(C)(C)C | C1CO1 | 206.307 | 52.5138 | 1.3787 | 3 | 0 | 31 | 46.67 |
CN1CC2(C)CNCC2NS1(=O)=O | CN1CC2(C)CNCC2NS1(=O)=O | true | CC1CC2(C)CCCC2CC1(C)C | O=S1(=O)NCC2CNCC2N1 | 205.283 | 49.4502 | -1.2557 | 3 | 2 | 28 | 61.44 |
NCC(=C)C=C1CC=CS(=O)(=O)O1 | C=C(C=C1CC=CS(=O)(=O)O1)CN | false | CCC(C)CC1CCCC(C)(C)C1 | C=C1CC=CS(=O)(=O)O1 | 201.247 | 50.0392 | 0.649 | 4 | 1 | 24 | 69.39 |
CC#CC(O)CNCS(=O)(=O)CO | CC#CC(O)CNCS(=O)(=O)CO | true | CCCC(C)CCCC(C)(C)CC | 207.251 | 48.3321 | -1.7177 | 5 | 3 | 26 | 86.63 | |
NCC(CC1=C(O)SC=N1)ON=C | C=NOC(CN)Cc1ncsc1O | false | CCCC(CC)CC1CCCC1C | c1cscn1 | 201.251 | 50.9592 | 0.3507 | 6 | 2 | 24 | 80.73 |
CCC(=O)CC1=CSC(C#N)=C1N | CCC(=O)Cc1csc(C#N)c1N | false | CCC(C)CC1CCC(CC)C1C | c1ccsc1 | 194.259 | 52.4484 | 1.72358 | 4 | 1 | 23 | 66.88 |
NC1=C2NCCN2N2C(=O)SC=C12 | Nc1c2n(n3c(=O)scc13)CCN2 | false | CC1CCC2C(C)C3CCCC3C12 | O=c1scc2cc3n(n12)CCN3 | 196.235 | 52.4361 | 0.1702 | 6 | 2 | 21 | 64.46 |
CCCCC(=O)C1=CC(Cl)=CN=N1 | CCCCC(=O)c1cc(Cl)cnn1 | false | CCCCC(C)C1CCCC(C)C1 | c1ccnnc1 | 198.653 | 50.8975 | 2.5029 | 3 | 0 | 24 | 42.85 |
OCC1=CC=C(CC2(CO2)C#N)S1 | N#CC1(Cc2ccc(CO)s2)CO1 | false | CCC1CCC(CC2(CC)CC2)C1 | c1csc(CC2CO2)c1 | 195.243 | 48.2418 | 1.07548 | 4 | 1 | 22 | 56.55 |
CC=CN1NC2CC2CCS1(=O)=O | CC=CN1NC2CC2CCS1(=O)=O | true | CCCC1CC2CC2CCC1(C)C | O=S1(=O)CCC2CC2NN1 | 202.279 | 50.0875 | 0.4486 | 3 | 1 | 27 | 49.41 |
CCC#CC(C#N)C1=C(N)SC=C1 | CCC#CC(C#N)c1ccsc1N | false | CCCCC(CC)C1CCCC1C | c1ccsc1 | 190.271 | 55.1524 | 2.35088 | 3 | 1 | 23 | 49.81 |
O=CC1CNCCCOS(=O)(=O)C1 | O=CC1CNCCCOS(=O)(=O)C1 | true | CCC1CCCCCCC(C)(C)C1 | O=S1(=O)CCCNCCCO1 | 207.251 | 46.7795 | -0.8588 | 5 | 1 | 26 | 72.47 |
CCC1OC2=C(O1)C(CNC)=CS2 | CCC1Oc2scc(CNC)c2O1 | false | CCCC1CCC2CC(CC)CC12 | c1cc2c(s1)OCO2 | 199.275 | 52.4177 | 1.9748 | 4 | 1 | 26 | 30.49 |
COC(=NN)C1=NC(O)=C(S1)C#C | C#Cc1sc(C(=NN)OC)nc1O | false | CCC1CC(C(CC)CC)CC1C | c1cscn1 | 197.219 | 49.4472 | 0.0967 | 6 | 2 | 20 | 80.73 |
CC(O)COC1=C(C)C(Cl)=C(C)N1 | Cc1[nH]c(OCC(C)O)c(C)c1Cl | false | CC(C)CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 203.669 | 52.4525 | 2.04454 | 2 | 2 | 27 | 45.25 |
CC1=CC2=CSN=C2C2(C)CC1O2 | CC1=Cc2csnc2C2(C)CC1O2 | false | CC1CC2CCCC2C2(C)CC1C2 | C1=CC2CC(O2)c2nscc21 | 193.271 | 52.607 | 2.5641 | 3 | 0 | 24 | 22.12 |
CC1CC2C1ON(C(C)=C)S2(=O)=O | C=C(C)N1OC2C(C)CC2S1(=O)=O | false | CC(C)C1CC2C(C)CC2C1(C)C | O=S1(=O)NOC2CCC21 | 203.263 | 48.0148 | 0.874 | 3 | 0 | 26 | 46.61 |
O=CC(C=O)=CC=CC1=CC=CS1 | O=CC(C=O)=CC=Cc1cccs1 | false | CCC(CC)CCCC1CCCC1 | c1ccsc1 | 192.239 | 53.564 | 2.0855 | 3 | 0 | 21 | 34.14 |
ClC1=CN2CCOC=CCOC2=C1 | Clc1cc2n(c1)CCOC=CCO2 | false | CC1CC2CCCCCCCC2C1 | C1=COCCn2cccc2OC1 | 199.637 | 50.029 | 2.0642 | 3 | 0 | 23 | 23.39 |
CC1=C(Cl)C=NN(N=CC=O)C1=N | Cc1c(Cl)cnn(N=CC=O)c1=N | false | CCCCC1CCC(C)C(C)C1C | N=c1cccn[nH]1 | 198.613 | 47.7827 | 0.35719 | 5 | 1 | 20 | 71.1 |
CC(C=O)(C=NO)C1=C(Cl)C=NO1 | CC(C=O)(C=NO)c1oncc1Cl | false | CCCC(C)(CC)C1CCCC1C | c1cnoc1 | 202.597 | 45.2075 | 1.2446 | 5 | 1 | 20 | 75.69 |
CC(C)N1SC2=C(C(=O)NC2)C1=N | CC(C)n1sc2c(c1=N)C(=O)NC2 | false | CC(C)C1CC2CCC(C)C2C1C | N=c1[nH]sc2c1C(=O)NC2 | 197.263 | 49.7189 | 0.85337 | 4 | 2 | 24 | 57.88 |
O=C1CNC2=C(OC1C#N)SC=N2 | N#CC1Oc2scnc2NCC1=O | false | CCC1CC2CCCC2CCC1C | O=C1CNc2ncsc2OC1 | 195.203 | 45.6397 | 0.40868 | 6 | 1 | 18 | 75.01 |
CNCC12CN1N=C(C)NS2(=O)=O | CNCC12CN1N=C(C)NS2(=O)=O | true | CCCC12CC1CC(C)CC2(C)C | O=S1(=O)NC=NN2CC21 | 204.255 | 48.5282 | -1.5159 | 5 | 2 | 25 | 73.57 |
CCCOC1=C(C)SN=C1NN=C | C=NNc1nsc(C)c1OCCC | false | CCCCC1C(C)CCC1CCC | c1cnsc1 | 199.279 | 55.8087 | 2.26782 | 5 | 1 | 26 | 46.51 |
CC=NN1C=C(Cl)C(=C1)N(C)C=O | CC=Nn1cc(Cl)c(N(C)C=O)c1 | false | CCCC1CC(C)C(C(C)CC)C1 | c1cc[nH]c1 | 199.641 | 53.473 | 1.5879 | 3 | 0 | 23 | 37.6 |
CC1=CC=C(C)C1S(=O)(=O)OC=C | C=COS(=O)(=O)C1C(C)=CC=C1C | false | CCCC(C)(C)C1C(C)CCC1C | C1=CCC=C1 | 200.259 | 51.5038 | 1.7511 | 3 | 0 | 25 | 43.37 |
C=CC(=C)C1C=CN2N=CSC2=N1 | C=CC(=C)C1C=CN2N=CSC2=N1 | true | CCC(C)C1CCC2CCCC2C1 | C1=CN2N=CSC2=NC1 | 191.259 | 57.622 | 1.9726 | 4 | 0 | 22 | 27.96 |
CC(C)NN1SC(=O)C(O)=C1C=C | C=Cc1c(O)c(=O)sn1NC(C)C | false | CCC1C(CC(C)C)CC(C)C1C | O=c1cc[nH]s1 | 200.263 | 54.8315 | 1.2103 | 5 | 2 | 25 | 54.26 |
COCOCC1C2COS(=O)(=O)C12 | COCOCC1C2COS(=O)(=O)C12 | true | CCCCCC1C2CCC(C)(C)C12 | O=S1(=O)OCC2CC21 | 208.235 | 43.4678 | -0.4185 | 5 | 0 | 25 | 61.83 |
CN(CC1=CC(=O)ON1)S(N)(=O)=O | CN(Cc1cc(=O)o[nH]1)S(N)(=O)=O | false | CC1CCC(CC(C)C(C)(C)C)C1 | O=c1cc[nH]o1 | 207.211 | 43.9029 | -1.3968 | 4 | 2 | 22 | 109.4 |
O=S(=O)(CC#N)NNCCC1CC1 | N#CCS(=O)(=O)NNCCC1CC1 | false | CCCC(C)(C)CCCCC1CC1 | C1CC1 | 203.267 | 47.8792 | -0.26592 | 4 | 2 | 26 | 81.99 |
NC12C3NC4CC4C1NC(=S)NC23 | NC12C3NC(=S)NC1C2NC1CC13 | false | CC1CC2C3CC3CC3C(C1)C23C | S=C1NC2C3CC3NC3C(N1)C23 | 196.279 | 52.1825 | -1.7273 | 3 | 4 | 25 | 62.11 |
NCCN=C1NCC2C1OS2(=O)=O | NCCN=C1NCC2C1OS2(=O)=O | true | CCCCC1CCC2C1CC2(C)C | N=C1NCC2C1OS2(=O)=O | 205.239 | 46.9399 | -1.956 | 5 | 2 | 24 | 93.78 |
CC1(C)CC1N1C(=N)SC=C1C=O | CC1(C)CC1n1c(C=O)csc1=N | false | CCC1CCC(C)C1C1CC1(C)C | N=c1sccn1C1CC1 | 196.275 | 50.9862 | 1.81257 | 4 | 1 | 25 | 45.85 |
ONC1=NSC(CC2COC=C2)=C1 | ONc1cc(CC2C=COC2)sn1 | false | CCC1CCC(CC2CCCC2)C1 | C1=CC(Cc2ccns2)CO1 | 198.247 | 49.8092 | 1.6468 | 5 | 2 | 23 | 54.38 |
CC1(NC(N)=S)C=NNCC2CC12 | CC1(NC(N)=S)C=NNCC2CC21 | false | CC(C)CC1(C)CCCCC2CC21 | C1=NNCC2CC2C1 | 198.295 | 56.4178 | -0.1966 | 3 | 3 | 27 | 62.44 |
CC1C2(CN2C)C(=C)N(C)S1(=O)=O | C=C1N(C)S(=O)(=O)C(C)C12CN2C | false | CC1C(C)C2(CC2C)C(C)C1(C)C | C=C1NS(=O)(=O)CC12CN2 | 202.279 | 50.6458 | -0.152 | 3 | 0 | 27 | 40.39 |
OCCOC(=C)C1=CS(=O)(=O)OC1 | C=C(OCCO)C1=CS(=O)(=O)OC1 | false | CCCCC(C)C1CCC(C)(C)C1 | O=S1(=O)C=CCO1 | 206.219 | 45.1326 | -0.2471 | 5 | 1 | 23 | 72.83 |
CC1C(O)C2=C(SC=C12)C(O)C#N | CC1c2csc(C(O)C#N)c2C1O | false | CCC(C)C1CCC2C(C)C(C)C12 | c1scc2c1CC2 | 195.243 | 48.2666 | 1.45558 | 4 | 2 | 22 | 64.25 |
CC#CC1CC2NC(=S)N(C)C2C1 | CC#CC1CC2NC(=S)N(C)C2C1 | true | CCCC1CC2CC(C)C(C)C2C1 | S=C1NC2CCCC2N1 | 194.303 | 57.2467 | 0.9768 | 1 | 1 | 27 | 15.27 |
NNC(=N)C1=CSC(=C1)C1CC1O | N=C(NN)c1csc(C2CC2O)c1 | false | CCC(C)C1CCC(C2CC2C)C1 | c1csc(C2CC2)c1 | 197.263 | 51.8356 | 0.38497 | 4 | 4 | 24 | 82.13 |
OC1CC=C(CC1O)C1=NSN=N1 | OC1CC=C(c2nnsn2)CC1O | false | CC1CCC(C2CCCC2)CC1C | C1=C(c2nnsn2)CCCC1 | 199.235 | 46.9286 | -0.1679 | 6 | 2 | 22 | 79.13 |
CCN1OCOCC(=CN)S1(=O)=O | CCN1OCOCC(=CN)S1(=O)=O | true | CCC1CCCCC(CC)C1(C)C | C=C1COCONS1(=O)=O | 208.239 | 45.4742 | -0.6425 | 5 | 1 | 25 | 81.86 |
CC(C)C(C)(O)C1=NNSC1=NN | CC(C)C(C)(O)c1n[nH]sc1=NN | false | CCC1CCCC1C(C)(C)C(C)C | N=c1cn[nH]s1 | 202.283 | 50.6239 | 0.1091 | 5 | 3 | 27 | 87.29 |
CCN1C(=S)NN=C(C)C1(C)C=O | CCN1C(=S)NN=C(C)C1(C)C=O | true | CCC1C(C)CCC(C)C1(C)CC | S=C1NCC=NN1 | 199.279 | 55.6917 | 0.5299 | 3 | 1 | 26 | 44.7 |
S=C1NNC2C3C4CCC3C(N1)C24 | S=C1NNC2C3C4CCC3C2C4N1 | false | CC1CCC2C3C4CCC3C2C4C1 | S=C1NNC2C3C4CCC3C2C4N1 | 195.291 | 52.7751 | -0.0083 | 2 | 3 | 26 | 36.09 |
ON=C1C(C=C)C2C(O)C2S1(=O)=O | C=CC1C(=NO)S(=O)(=O)C2C(O)C12 | false | CCC1C2C(C)C2C(C)(C)C1CC | N=C1CC2CC2S1(=O)=O | 203.219 | 45.1131 | -0.636 | 5 | 2 | 22 | 86.96 |
CNC(C)(CS(C)(=O)=O)C=CC#N | CNC(C)(C=CC#N)CS(C)(=O)=O | false | CCCCC(C)(CC)CC(C)(C)C | 202.279 | 51.9285 | 0.08888 | 4 | 1 | 27 | 69.96 | |
NC1C=CC2=C1SC(N2)=NC=NO | NC1C=Cc2[nH]c(=NC=NO)sc21 | false | CCCCC1CC2CCC(C)C2C1 | N=c1[nH]c2c(s1)CC=C2 | 196.235 | 50.4736 | 0.421 | 4 | 3 | 21 | 86.76 |
N#CC=CC12CC(O1)C1=C2SN=N1 | N#CC=CC12CC(O1)c1nnsc12 | false | CCCCC12CC(C1)C1CCCC12 | C1C2OC1c1snnc12 | 191.215 | 44.783 | 1.28818 | 5 | 0 | 18 | 58.8 |
O=C1NOC(C#C)S(=O)(=O)CC=C1 | C#CC1ONC(=O)C=CCS1(=O)=O | false | CCC1CCC(C)CCCC1(C)C | O=C1C=CCS(=O)(=O)CON1 | 201.203 | 44.7755 | -1.0219 | 4 | 1 | 20 | 72.47 |
CC1=NC2=C(N1)C=CCCS2(=O)=O | Cc1nc2c([nH]1)C=CCCS2(=O)=O | false | CC1CC2CCCCC(C)(C)C2C1 | O=S1(=O)CCC=Cc2[nH]cnc21 | 198.247 | 49.0285 | 0.90872 | 3 | 1 | 23 | 62.82 |
ON=COC1CCC2=C1NC(=O)S2 | O=c1[nH]c2c(s1)CCC2OC=NO | false | CCCCC1CCC2CC(C)CC12 | O=c1[nH]c2c(s1)CCC2 | 200.219 | 47.3652 | 0.8578 | 5 | 2 | 21 | 74.68 |
CC1(COC1)C1=C(SC(N)=N1)C#C | C#Cc1sc(N)nc1C1(C)COC1 | false | CCC1CC(C)CC1C1(C)CCC1 | c1nc(C2COC2)cs1 | 194.259 | 52.6324 | 0.9945 | 4 | 1 | 23 | 48.14 |
CCC(CC1=CSC=N1)ON=CC | CC=NOC(CC)Cc1cscn1 | false | CCCCC(CC)CC1CCCC1 | c1cscn1 | 198.291 | 55.148 | 2.4865 | 4 | 0 | 27 | 34.48 |
COC(C#N)C1=CSN=C1C(N)=O | COC(C#N)c1csnc1C(N)=O | false | CCC(CC)C1CCCC1C(C)C | c1cnsc1 | 197.219 | 45.9949 | 0.45308 | 5 | 1 | 20 | 89 |
O=S1(=O)CC2CC(OC=C2)C11CN1 | O=S1(=O)CC2C=COC(C2)C12CN2 | false | CC1(C)CC2CCCC(C2)C12CC2 | O=S1(=O)CC2C=COC(C2)C12CN2 | 201.247 | 46.6405 | -0.3669 | 4 | 1 | 24 | 65.31 |
CCN1C(=S)NN=CC(CO)=C1N | CCN1C(=S)NN=CC(CO)=C1N | true | CCC1CCCC(C)C(CC)C1C | S=C1NC=CC=NN1 | 200.267 | 54.9049 | -0.6552 | 4 | 3 | 25 | 73.88 |
CC1CC(CC2=C(N)SC(=O)S2)C1 | CC1CC(Cc2sc(=O)sc2N)C1 | false | CC1CC(CC2CC(C)CC2C)C1 | O=c1scc(CC2CCC2)s1 | 215.343 | 58.4704 | 2.3406 | 4 | 1 | 26 | 43.09 |
CC#CCOCCS(=O)(=O)N(C)C | CC#CCOCCS(=O)(=O)N(C)C | true | CCCCCCCC(C)(C)C(C)C | 205.279 | 51.7428 | -0.0823 | 3 | 0 | 28 | 46.61 | |
CCC(O)C(CC)C1=CC(C)=NS1 | CCC(O)C(CC)c1cc(C)ns1 | false | CCC(C)C(CC)C1CCC(C)C1 | c1cnsc1 | 199.319 | 56.1808 | 2.71602 | 3 | 1 | 30 | 33.12 |
CC1C(OS1(=O)=O)C1=C(C)N=NO1 | Cc1nnoc1C1OS(=O)(=O)C1C | false | CC1CCCC1C1CC(C)(C)C1C | O=S1(=O)CC(c2cnno2)O1 | 204.207 | 41.2428 | 0.16762 | 6 | 0 | 21 | 82.29 |
COC1=C2COC(C)(C)C2=C(C)S1 | COc1sc(C)c2c1COC2(C)C | false | CCC1CC(C)C2C1CCC2(C)C | c1scc2c1COC2 | 198.287 | 53.423 | 2.83042 | 3 | 0 | 27 | 18.46 |
O=CC1=C2NC(S1)=NNCCCN2 | O=CC1=C2NCCCNN=C(N2)S1 | false | CCC1CC2CCCCCCC1C2 | C1=C2NCCCNN=C(N2)S1 | 198.251 | 51.8741 | -0.4553 | 6 | 3 | 23 | 65.52 |
CC1=CCC2C3(CNS2(=O)=O)OC13 | CC1=CCC2C3(CNS2(=O)=O)OC13 | true | CC1CCC2C(C)(C)CCC23CC13 | O=S1(=O)NCC23OC2C=CCC31 | 201.247 | 46.6885 | -0.2244 | 3 | 1 | 24 | 58.7 |
CCC(OC)C(C)(O)C1=CC=NS1 | CCC(OC)C(C)(O)c1ccns1 | false | CCC(CC)C(C)(C)C1CCCC1 | c1cnsc1 | 201.291 | 52.7728 | 1.7756 | 4 | 1 | 28 | 42.35 |
CC1OCC(C)=CN2C(=O)SN=C12 | CC1=Cn2c(nsc2=O)C(C)OC1 | false | CC1CCC(C)C2CCC(C)C2C1 | O=c1snc2n1C=CCOC2 | 198.247 | 50.688 | 1.2568 | 5 | 0 | 23 | 44.12 |
CCCC#CC(O)C1=NC(=N)SN1 | CCCC#CC(O)c1nc(=N)s[nH]1 | false | CCCCCC(C)C1CCC(C)C1 | N=c1nc[nH]s1 | 197.263 | 49.9632 | 0.78757 | 4 | 3 | 24 | 72.76 |
CNC(=S)NC1C=CN(C)S1(=O)=O | CNC(=S)NC1C=CN(C)S1(=O)=O | true | CCC(C)CC1CCC(C)C1(C)C | O=S1(=O)CC=CN1 | 221.307 | 54.4042 | -0.8047 | 3 | 2 | 24 | 61.44 |
CN1C(C(N)=O)S(=O)(=O)CN=C1C | CC1=NCS(=O)(=O)C(C(N)=O)N1C | false | CC(C)C1C(C)C(C)CCC1(C)C | O=S1(=O)CN=CNC1 | 205.239 | 47.6412 | -1.4661 | 5 | 1 | 24 | 92.83 |
CCNCC1=CC(O)CS(=O)(=O)O1 | CCNCC1=CC(O)CS(=O)(=O)O1 | true | CCCCC1CC(C)CC(C)(C)C1 | O=S1(=O)CCC=CO1 | 207.251 | 47.5053 | -0.7993 | 5 | 2 | 26 | 75.63 |
ClC1=C2OC(=C)CNC=NN2N=C1 | C=C1CNC=Nn2ncc(Cl)c2O1 | false | CC1CCCCC2CCC(C)C2C1 | C=C1CNC=Nn2nccc2O1 | 198.613 | 48.8977 | 0.8236 | 5 | 1 | 20 | 51.44 |
CCC1CCC1C(O)S(=O)(=O)C=C | C=CS(=O)(=O)C(O)C1CCC1CC | false | CCC1CCC1C(C)C(C)(C)CC | C1CCC1 | 204.291 | 51.6286 | 1.2993 | 3 | 1 | 29 | 54.37 |
CC1=C2N(C3=C(O)SN=C23)C(=N)O1 | Cc1oc(=N)n2c1-c1nsc(O)c1-2 | false | CC1CCC2C1C1C(C)CC(C)C21 | N=c1occ2n1-c1csnc1-2 | 195.203 | 44.9575 | 1.00069 | 6 | 2 | 18 | 75.04 |
CN(N)C(=O)OC1=CSC(C=C)=N1 | C=Cc1nc(OC(=O)N(C)N)cs1 | false | CCC1CCC(CC(C)C(C)C)C1 | c1cscn1 | 199.235 | 50.1794 | 1.0904 | 5 | 1 | 22 | 68.45 |
O=S1(=O)NC2C1NCC1CCOC21 | O=S1(=O)NC2C3OCCC3CNC21 | false | CC1(C)CC2C3CCCC3CCC21 | O=S1(=O)NC2C3OCCC3CNC21 | 204.251 | 45.4812 | -1.3776 | 4 | 2 | 25 | 67.43 |
NC1=CN=CC(Cl)=CC1=NC=NO | Nc1cncc(Cl)cc1=NC=NO | false | CCCCC1CC(C)CCCC1C | N=c1cccncc1 | 198.613 | 49.5009 | 0.6354 | 4 | 2 | 20 | 83.86 |
CC(N)(C(O)CO)C1=CC(=O)NS1 | CC(N)(c1cc(=O)[nH]s1)C(O)CO | false | CCC(C)C(C)(C)C1CCC(C)C1 | O=c1ccs[nH]1 | 204.251 | 49.5717 | -1.0365 | 5 | 4 | 25 | 99.34 |
NCCC(=C)C(O)CNNC(N)=S | C=C(CCN)C(O)CNNC(N)=S | false | CCCC(C)C(C)CCCC(C)C | 204.299 | 56.742 | -1.4099 | 4 | 5 | 29 | 96.33 | |
CC1C2C(C)C(C)NC(=S)N(C)N12 | CC1NC(=S)N(C)N2C(C)C2C1C | false | CC1CC(C)C(C)C2C(C)C2C1C | S=C1NCCC2CN2N1 | 199.323 | 57.2117 | 0.8186 | 2 | 1 | 30 | 18.28 |
CN(C(=N)CN)S(=O)(=O)C1CN1C | CN1CC1S(=O)(=O)N(C)C(=N)CN | false | CCC(C)C(C)C(C)(C)C1CC1C | C1CN1 | 206.271 | 49.8819 | -1.54453 | 5 | 2 | 27 | 90.26 |
O=CS(=O)(=O)C1=CN=CN=NC1=O | O=CS(=O)(=O)c1cncnnc1=O | false | CCC(C)(C)C1CCCCCC1C | O=c1ccncnn1 | 201.163 | 40.0333 | -1.8043 | 7 | 0 | 16 | 106.95 |
CC1=NN=CC(=CN)S(=O)(=O)C1O | CC1=NN=CC(=CN)S(=O)(=O)C1O | true | CCC1CCCC(C)C(C)C1(C)C | C=C1C=NN=CCS1(=O)=O | 203.223 | 48.798 | -1.02 | 6 | 2 | 22 | 105.11 |
CCC(=C)C1=CSN2N=CCN=C12 | C=C(CC)C1=CSN2N=CCN=C12 | false | CCC(C)C1CCC2CCCCC21 | C1=CC2=NCC=NN2S1 | 193.275 | 57.738 | 2.1982 | 4 | 0 | 24 | 27.96 |
COC=C1CCN(N)S(=O)(=O)OC1 | COC=C1CCN(N)S(=O)(=O)OC1 | true | CCCC1CCC(C)C(C)(C)CC1 | C=C1CCNS(=O)(=O)OC1 | 208.239 | 45.4742 | -0.6425 | 5 | 1 | 25 | 81.86 |
COC1=C(C=C)N=C(CC(N)=N)S1 | C=Cc1nc(CC(=N)N)sc1OC | false | CCC1CC(CC(C)C)CC1CC | c1cscn1 | 197.263 | 54.3751 | 1.27317 | 4 | 2 | 24 | 71.99 |
ONC(C#C)=C(O)C1=C(Cl)C=CS1 | C#CC(NO)=C(O)c1sccc1Cl | false | CCC(CC)C(C)C1CCCC1C | c1ccsc1 | 215.661 | 52.633 | 2.2401 | 4 | 3 | 19 | 52.49 |
CC(C)C(C)N1C=NC2=C1SC=N2 | CC(C)C(C)n1cnc2ncsc21 | false | CC(C)C(C)C1CCC2CCCC21 | c1nc2ncsc2[nH]1 | 195.291 | 54.954 | 2.7098 | 4 | 0 | 26 | 30.71 |
COC(=CC=CC)C1=C(O)C=NS1 | CC=CC=C(OC)c1sncc1O | false | CCCCC(CC)C1CCCC1C | c1cnsc1 | 197.259 | 53.5788 | 2.4121 | 4 | 1 | 24 | 42.35 |
CC1C2NN=C3C(=COS3(=O)=O)C12 | CC1C2NN=C3C(=COS3(=O)=O)C12 | true | CC1C2CCC3C(CCC3(C)C)C12 | O=S1(=O)OC=C2C1=NNC1CC21 | 200.219 | 45.1005 | -0.2185 | 5 | 1 | 21 | 67.76 |
CCON(C(N)=S)C1=CSN=C1C | CCON(C(N)=S)c1csnc1C | false | CCCC(C(C)C)C1CCCC1C | c1cnsc1 | 217.319 | 57.7414 | 1.45302 | 4 | 1 | 24 | 51.38 |
NC(=O)N1C=C(CO)C=C(Cl)C1=N | N=c1c(Cl)cc(CO)cn1C(N)=O | false | CCC1CC(C)C(C)C(C(C)C)C1 | N=c1cccc[nH]1 | 201.613 | 46.2009 | 0.04007 | 4 | 3 | 21 | 92.1 |
CN1CC=CC2=C(C1)NC(O)=C2Cl | CN1CC=Cc2c([nH]c(O)c2Cl)C1 | false | CC1CCCC2C(C1)CC(C)C2C | C1=Cc2cc[nH]c2CNC1 | 198.653 | 52.8355 | 1.8323 | 2 | 2 | 24 | 39.26 |
CC(NC(N)=O)C(=O)C1=CSN=C1 | CC(NC(N)=O)C(=O)c1cnsc1 | false | CC(C)CC(C)C(C)C1CCCC1 | c1cnsc1 | 199.235 | 48.6256 | 0.3826 | 4 | 2 | 22 | 85.08 |
CN1CC=CC2=C(CC#N)SC=C12 | CN1CC=Cc2c1csc2CC#N | false | CCCC1CCC2C(C)CCCC12 | C1=Cc2cscc2NC1 | 190.271 | 55.94 | 2.27718 | 3 | 0 | 23 | 27.03 |
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