Datasets:
PatSnap
/
chemical-structure

Dataset card Data Studio Files
xet
 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C18H30F3N3O2S2/c1-15(2,3)24-12-13(11-22-24)16(4,5)17(6,14(27)23(7)8)28(25,26)10-9-18(19,20)21/h11-12H,9-10H2,1-8H3
BHJLKWJPUUVRNY-UHFFFAOYSA-N
CN(C)C(=S)C(C)(C(C)(C)C1=CN(N=C1)C(C)(C)C)[S](=O)(=O)CCC(F)(F)F
C18H30F3N3O2S2
null
null
3-(1-tert-butyl-1H-pyrazol-4-yl)-N,N,2,3-tetramethyl-2-(3,3,3-trifluoropropanesulfonyl)butanethioamide
null
null
null
InChI=1S/C11H12ClN2O2.ClHO4/c1-13(2)7-6-11(12)9-4-3-5-10(8-9)14(15)16;2-1(3,4)5/h3-8H,1-2H3;(H,2,3,4,5)/q+1;/p-1/b11-6+;
BHJMGLVWZNFKHU-ICSBZGNSSA-M
[O-][Cl](=O)(=O)=O.C[N+](C)=C\C=C(\Cl)C1=CC(=CC=C1)[N](=O)=O
C11H12Cl2N2O6
null
null
[(2E)-3-chloro-3-(3-nitrophenyl)prop-2-en-1-ylidene]dimethylazanium perchlorate
null
null
null
InChI=1S/C24H16ClF11N2O2/c25-16-4-2-11(8-18(16)27)14(23(31,32)33)9-17(26)12-1-3-13(15(7-12)24(34,35)36)19(39)38-21(5-6-21)20(40)37-10-22(28,29)30/h1-4,7-9,14H,5-6,10H2,(H,37,40)(H,38,39)/b17-9-
BHJNTXAFDIPEIM-MFOYZWKCSA-N
C1CC1(C(=O)NCC(F)(F)F)NC(=O)C2=C(C=C(C=C2)/C(=C/C(C3=CC(=C(C=C3)Cl)F)C(F)(F)F)/F)C(F)(F)F
C24H16ClF11N2O2
C1CC1(C(=O)NCC(F)(F)F)NC(=O)C2=C(C=C(C=C2)C(=CC(C3=CC(=C(C=C3)Cl)F)C(F)(F)F)F)C(F)(F)F
4-[(Z)-3-(4-chloro-3-fluorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]-2-(trifluoromethyl)benzamide
4-[(1Z)-3-(4-chloro-3-fluorophenyl)-1,4,4,4-tetrafluorobut-1-en-1-yl]-N-{1-[(2,2,2-trifluoroethyl)carbamoyl]cyclopropyl}-2-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C24H25F3N4O4/c1-13-12-18(29-14(2)20(13)31-19(10-11-28-31)23(33)35-5)21(34-4)15(3)30-22(32)16-8-6-7-9-17(16)24(25,26)27/h6-12,15,21H,1-5H3,(H,30,32)
BHJNWSQOLJEQOA-UHFFFAOYSA-N
COC(C(C)NC(=O)C1=C(C=CC=C1)C(F)(F)F)C1=NC(C)=C(N2N=CC=C2C(=O)OC)C(C)=C1
C24H25F3N4O4
null
null
methyl 1-[6-(1-methoxy-2-{[2-(trifluoromethyl)phenyl]formamido}propyl)-2,4-dimethylpyridin-3-yl]-1H-pyrazole-5-carboxylate
null
null
null
InChI=1S/C14H11BrN2O2/c1-9-7-10(3-4-12(9)15)19-14-11(8-16)13(18-2)5-6-17-14/h3-7H,1-2H3
BHJPBOUEDQGDAC-UHFFFAOYSA-N
COC1=CC=NC(OC2=CC(C)=C(Br)C=C2)=C1C#N
C14H11BrN2O2
null
null
2-(4-bromo-3-methylphenoxy)-4-methoxypyridine-3-carbonitrile
null
null
null
InChI=1S/C25H35NO/c1-3-5-6-7-8-9-10-11-22-12-16-24(17-13-22)26-21-23-14-18-25(19-15-23)27-20-4-2/h12-19,21H,3-11,20H2,1-2H3
BHJPGBNEGOTWMJ-UHFFFAOYSA-N
CCCCCCCCCC1=CC=C(C=C1)N=CC1=CC=C(OCCC)C=C1
C25H35NO
CCCCCCCCCC1=CC=C(C=C1)N=CC1=CC=C(OCCC)C=C1
N-(4-nonylphenyl)-1-(4-propoxyphenyl)methanimine
N-(4-nonylphenyl)-1-(4-propoxyphenyl)methanimine
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0002394","CHEMONTID:0003633","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002341","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","substituents":["Phenoxy compound","Phenol ether","...
null
null
InChI=1S/C22H17F2N5O2S3/c1-28-22(30)29(27-26-28)17-4-3-5-18(34-21(23)24)16(17)11-31-15-8-6-13(7-9-15)20-19(32-2)14(10-25)12-33-20/h3-9,12,21H,11H2,1-2H3
BHJPOLYQLFGIAW-UHFFFAOYSA-N
CSC1=C(SC=C1C#N)C1=CC=C(OCC2=C(C=CC=C2SC(F)F)N2N=NN(C)C2=O)C=C1
C22H17F2N5O2S3
null
null
5-[4-({2-[(difluoromethyl)sulfanyl]-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl}methoxy)phenyl]-4-(methylsulfanyl)thiophene-3-carbonitrile
null
null
null
InChI=1S/C27H36N6OS/c1-18-4-11-23-24(28-14-15-32(2)3)25(35-27(23)30-18)26(34)29-13-12-19-5-9-22(10-6-19)33-16-20-7-8-21(17-33)31-20/h4-6,9-11,20-21,28,31H,7-8,12-17H2,1-3H3,(H,29,34)
BHJRFQWUVVLTKH-UHFFFAOYSA-N
CN(C)CCNC1=C(SC2=NC(C)=CC=C12)C(=O)NCCC1=CC=C(C=C1)N1CC2CCC(C1)N2
C27H36N6OS
CN(C)CCNC1=C(SC2=NC(C)=CC=C12)C(=O)NCCC1=CC=C(C=C1)N1CC2CCC(C1)N2
null
N-[2-(4-{3,8-diazabicyclo[3.2.1]octan-3-yl}phenyl)ethyl]-3-{[2-(dimethylamino)ethyl]amino}-6-methylthieno[2,3-b]pyridine-2-carboxamide
null
null
null
InChI=1S/C34H48N10O10.Dy/c1-41-13-5-23(27(47)33(41)53)31(51)39-11-19-44(20-12-40-32(52)24-6-14-42(2)34(54)28(24)48)18-10-38-30(50)22-4-3-21(25(45)26(22)46)29(49)37-9-17-43(15-7-35)16-8-36;/h3-6,13-14,45-48H,7-12,15-20,35-36H2,1-2H3,(H,37,49)(H,38,50)(H,39,51)(H,40,52);/q;+3/p-4
BHJRSINGWBFOKX-UHFFFAOYSA-J
CN1C=CC2=C3[O-][Dy+3]456([O-]C7=C(C=CC(=C7[O-]4)C(=O)NCCN(CCNC2=O)CCNC(=O)C2=C([O-]5)C(=[O]6)N(C)C=C2)C(=O)NCCN(CCN)CCN)[O]=C13
C34H44DyN10O10
null
null
28-({2-[bis(2-aminoethyl)amino]ethyl}carbamoyl)-5,21-dimethyl-9,17,32-trioxo-2λ³,24λ³,25λ³,36λ³-tetraoxa-37λ³,38λ³-dioxa-5,10,13,16,21,33-hexaaza-1-dysprosaoctacyclo[11.11.11.1¹,⁴.1¹,²².1¹,²⁷.0³,⁸.0¹⁸,²³.0²⁶,³¹]octatriaconta-3(8),4(38),6,18(23),19,22(37),26(31),27,29-nonaene-1,1,1-tris(ylium)-2,24,25,36-tetraide
null
null
null
InChI=1S/C17H14N2OS/c1-19(14-10-6-3-7-11-14)17-18-16(20)12-15(21-17)13-8-4-2-5-9-13/h2-12H,1H3
BHJZBEPXMPLDGE-UHFFFAOYSA-N
CN(C1=NC(=O)C=C(S1)C1=CC=CC=C1)C1=CC=CC=C1
C17H14N2OS
null
null
2-[methyl(phenyl)amino]-6-phenyl-4H-1,3-thiazin-4-one
null
null
null
InChI=1S/C20H18FN3O3/c1-11-9-14(22-15(10-11)25-3)19-23-17(13-6-4-5-12(2)16(13)21)18-20(24-19)27-8-7-26-18/h4-6,9-10H,7-8H2,1-3H3
BHKGSZQETLKSSK-UHFFFAOYSA-N
COC1=NC(=CC(C)=C1)C1=NC(=C2OCCOC2=N1)C1=C(F)C(C)=CC=C1
C20H18FN3O3
null
null
2-[4-(2-fluoro-3-methylphenyl)-6H,7H-[1,4]dioxino[2,3-d]pyrimidin-2-yl]-6-methoxy-4-methylpyridine
null
null
null
InChI=1S/C21H33N3O5S/c1-4-16-5-9-18(10-6-16)23-20(25)24-30(27,28)19-11-7-17(8-12-19)13-14-22-21(26)29-15(2)3/h7-8,11-12,15-16,18H,4-6,9-10,13-14H2,1-3H3,(H,22,26)(H2,23,24,25)/t16-,18-
BHKGXTVBBWECNT-SAABIXHNSA-N
CC[C@H]1CC[C@@H](CC1)NC(=O)N[S](=O)(=O)C1=CC=C(CCNC(=O)OC(C)C)C=C1
C21H33N3O5S
null
null
propan-2-yl N-(2-{4-[({[(1s,4r)-4-ethylcyclohexyl]carbamoyl}amino)sulfonyl]phenyl}ethyl)carbamate
null
null
null
InChI=1S/C17H17FN2O4/c1-22-13-2-4-14(5-3-13)24-17(21)20-9-8-12(20)11-23-15-6-7-16(18)19-10-15/h2-7,10,12H,8-9,11H2,1H3/t12-/m1/s1
BHKRLNGKWMNGOK-GFCCVEGCSA-N
COC1=CC=C(OC(=O)N2CC[C@@H]2COC2=CN=C(F)C=C2)C=C1
C17H17FN2O4
COC1=CC=C(OC(=O)N2CCC2COC2=CN=C(F)C=C2)C=C1
null
4-methoxyphenyl (2R)-2-{[(6-fluoropyridin-3-yl)oxy]methyl}azetidine-1-carboxylate
null
null
null
InChI=1S/C31H33F2N5O5/c1-18-11-25-26(14-23(18)31(39)40)38(15-22-7-10-41-22)29(35-25)16-37-9-6-21(12-19(37)2)43-30-5-8-34-28(36-30)17-42-27-4-3-20(32)13-24(27)33/h3-5,8,11,13-14,19,21-22H,6-7,9-10,12,15-17H2,1-2H3,(H,39,40)/t19-,21-,22-/m0/s1
BHKRMRLDKNJGSK-BVSLBCMMSA-N
C[C@H]1C[C@H](CCN1CC2=NC3=C(N2C[C@@H]4CCO4)C=C(C(=C3)C)C(=O)O)OC5=NC(=NC=C5)COC6=C(C=C(C=C6)F)F
C31H33F2N5O5
CC1CC(CCN1CC2=NC3=C(N2CC4CCO4)C=C(C(=C3)C)C(=O)O)OC5=NC(=NC=C5)COC6=C(C=C(C=C6)F)F
2-[[(2S,4S)-4-[2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl]oxy-2-methylpiperidin-1-yl]methyl]-6-methyl-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
2-{[(2S,4S)-4-({2-[(2,4-difluorophenoxy)methyl]pyrimidin-4-yl}oxy)-2-methylpiperidin-1-yl]methyl}-5-methyl-1-{[(2S)-oxetan-2-yl]methyl}-1H-1,3-benzodiazole-6-carboxylic acid
null
null
null
InChI=1S/C12H13ClF5N3O2S/c1-2-10(9(19)22,7-3-4-8(13)21-20-7)24(23)6-5-11(14,15)12(16,17)18/h3-4H,2,5-6H2,1H3,(H2,19,22)
BHKSXIWSRZDNLG-UHFFFAOYSA-N
CCC(C(N)=O)(C1=CC=C(Cl)N=N1)[S](=O)CCC(F)(F)C(F)(F)F
C12H13ClF5N3O2S
CCC(C(N)=O)(C1=CC=C(Cl)N=N1)S(=O)CCC(F)(F)C(F)(F)F
null
2-(6-chloropyridazin-3-yl)-2-(3,3,4,4,4-pentafluorobutanesulfinyl)butanamide
null
null
null
InChI=1S/C26H20Cl2F3N5O4S/c27-16-2-4-21-20(11-16)36(25(38)39-21)23-12-18(33-40-23)19-13-41-24(32-19)35-7-5-34(6-8-35)22(37)10-14-9-15(26(29,30)31)1-3-17(14)28/h1-4,9,11,13,23H,5-8,10,12H2/t23-/m1/s1
BHKVGLNYGPNHAG-HSZRJFAPSA-N
FC(F)(F)C1=CC=C(Cl)C(CC(=O)N2CCN(CC2)C2=NC(=CS2)C2=NO[C@H](C2)N2C(=O)OC3=CC=C(Cl)C=C23)=C1
C26H20Cl2F3N5O4S
null
null
5-chloro-3-[(5R)-3-[2-(4-{2-[2-chloro-5-(trifluoromethyl)phenyl]acetyl}piperazin-1-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl]-2,3-dihydro-1,3-benzoxazol-2-one
null
null
null
InChI=1S/C24H22BrFN4O4/c1-2-33-23(31)9-15-3-6-17(7-4-15)29-24(32)20-11-28-22(12-27-20)30-13-18(14-30)34-21-10-16(26)5-8-19(21)25/h3-8,10-12,18H,2,9,13-14H2,1H3,(H,29,32)
BHLITHZASMOSPO-UHFFFAOYSA-N
CCOC(=O)CC1=CC=C(C=C1)NC(=O)C2=CN=C(C=N2)N3CC(C3)OC4=C(C=CC(=C4)F)Br
C24H22BrFN4O4
CCOC(=O)CC1=CC=C(C=C1)NC(=O)C2=CN=C(C=N2)N3CC(C3)OC4=C(C=CC(=C4)F)Br
ethyl 2-[4-[[5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-carbonyl]amino]phenyl]acetate
ethyl 2-(4-{5-[3-(2-bromo-5-fluorophenoxy)azetidin-1-yl]pyrazine-2-amido}phenyl)acetate
null
null
null
InChI=1S/C16H11F3N4O2/c1-9-21-13(6-14(24)22-9)23-8-11(7-20-23)15(25)10-2-4-12(5-3-10)16(17,18)19/h2-8H,1H3,(H,21,22,24)
BHLJMLQEYKLPMP-UHFFFAOYSA-N
CC1=NC(=CC(=O)N1)N2C=C(C=N2)C(=O)C3=CC=C(C=C3)C(F)(F)F
C16H11F3N4O2
CC1=NC(=CC(=O)N1)N2C=C(C=N2)C(=O)C3=CC=C(C=C3)C(F)(F)F
2-methyl-4-[4-[4-(trifluoromethyl)benzoyl]pyrazol-1-yl]-1H-pyrimidin-6-one
2-methyl-6-{4-[4-(trifluoromethyl)benzoyl]-1H-pyrazol-1-yl}-1,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C26H28N6O2.3ClH/c1-27-14-15-28-23-19-10-5-6-13-22(19)32-24-20(23)11-7-12-21(24)25(33)29-16-17-30-26(34)31-18-8-3-2-4-9-18;;;/h2-13,27H,14-17H2,1H3,(H,28,32)(H,29,33)(H2,30,31,34);3*1H
BHLKZFBRADPCIW-UHFFFAOYSA-N
CNCCNC1=C2C=CC=CC2=NC2=C1C=CC=C2C(=O)NCCNC(=O)NC1=CC=CC=C1.Cl.Cl.Cl
C26H31Cl3N6O2
CNCCNC1=C2C=CC=C(C2=NC3=CC=CC=C31)C(=O)NCCNC(=O)NC4=CC=CC=C4.Cl.Cl.Cl
9-[2-(methylamino)ethylamino]-N-[2-(phenylcarbamoylamino)ethyl]acridine-4-carboxamide;trihydrochloride
9-{[2-(methylamino)ethyl]amino}-N-{2-[(phenylcarbamoyl)amino]ethyl}acridine-4-carboxamide trihydrochloride
{"alternativeParents":["CHEMONTID:0002553","CHEMONTID:0004537","CHEMONTID:0001935","CHEMONTID:0002458","CHEMONTID:0000283","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0003921","CHEMONTID:0004150","CHEMONTID:000183...
null
null
InChI=1S/C51H32N2O2/c1-3-10-33(11-4-1)34-18-20-35(21-19-34)36-24-26-40(27-25-36)53(46-15-9-17-48-50(46)43-14-7-8-16-47(43)54-48)41-28-29-42-38(30-41)22-23-39-31-45-49(32-44(39)42)55-51(52-45)37-12-5-2-6-13-37/h1-32H/i7D,8D,9D,14D,15D,16D,17D
BHLLPGDQNUBASV-XWTMVGCNSA-N
[2H]C1=C([2H])C([2H])=C2C(OC3=C([2H])C([2H])=C([2H])C(N(C4=CC=C(C=C4)C4=CC=C(C=C4)C4=CC=CC=C4)C4=CC5=CC=C6C=C7N=C(OC7=CC6=C5C=C4)C4=CC=CC=C4)=C23)=C1[2H]
C51H32N2O2
[2H]C1=C([2H])C([2H])=C2C(OC3=C([2H])C([2H])=C([2H])C(N(C4=CC=C(C=C4)C4=CC=C(C=C4)C4=CC=CC=C4)C4=CC5=CC=C6C=C7N=C(OC7=CC6=C5C=C4)C4=CC=CC=C4)=C23)=C1[2H]
null
N-(4-{[1,1'-biphenyl]-4-yl}phenyl)-N-[(4,5,6,10,11,12,13-²H₇)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl]-9-phenylphenanthro[2,3-d][1,3]oxazol-3-amine
null
null
null
InChI=1S/C27H27FN6O/c1-15-8-18(9-16(2)29-15)26-21-10-19-12-34(27(35)30-23(19)11-24(21)31-32-26)25-14-33(3)13-22(25)17-4-6-20(28)7-5-17/h4-11,22,25H,12-14H2,1-3H3,(H,30,35)(H,31,32)/t22-,25+/m0/s1
BHLPPNXVPQFUDP-WIOPSUGQSA-N
CC1=CC(=CC(=N1)C)C2=NNC3=C2C=C4CN(C(=O)NC4=C3)[C@@H]5CN(C[C@H]5C6=CC=C(C=C6)F)C
C27H27FN6O
CC1=CC(=CC(=N1)C)C2=NNC3=C2C=C4CN(C(=O)NC4=C3)C5CN(CC5C6=CC=C(C=C6)F)C
3-(2,6-dimethyl-4-pyridinyl)-6-[(3S,4R)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
3-(2,6-dimethylpyridin-4-yl)-6-[(3S,4R)-4-(4-fluorophenyl)-1-methylpyrrolidin-3-yl]-1H,5H,6H,7H,8H-pyrazolo[4,3-g]quinazolin-7-one
null
{"us":1}
null
InChI=1S/C26H30FN7O2/c1-4-31(2)17-25(35)32(3)21-9-11-33(12-10-21)30-26(36)23-15-24(27)29-34(23)22-14-19-8-6-5-7-18(19)13-20(22)16-28/h5-8,13-15,21H,4,9-12,17H2,1-3H3,(H,30,36)
BHLUTPZZYCUMSG-UHFFFAOYSA-N
CCN(C)CC(=O)N(C)C1CCN(CC1)NC(=O)C1=CC(F)=NN1C1=CC2=C(C=CC=C2)C=C1C#N
C26H30FN7O2
CCN(C)CC(=O)N(C)C1CCN(CC1)NC(=O)C1=CC(F)=NN1C1=CC2=C(C=CC=C2)C=C1C#N
null
1-(3-cyanonaphthalen-2-yl)-N-(4-{2-[ethyl(methyl)amino]-N-methylacetamido}piperidin-1-yl)-3-fluoro-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C10H9Cl2NO/c1-6(2)14-7-3-9(11)8(5-13)10(12)4-7/h3-4,6H,1-2H3
BHLVUCDZNHAFFX-UHFFFAOYSA-N
CC(C)OC1=CC(=C(C(=C1)Cl)C#N)Cl
C10H9Cl2NO
CC(C)OC1=CC(=C(C(=C1)Cl)C#N)Cl
2,6-dichloro-4-propan-2-yloxybenzonitrile
2,6-dichloro-4-(propan-2-yloxy)benzonitrile
null
null
null
InChI=1S/C42H68O14/c1-19-26(46)28(48)30(50)34(52-19)55-31-29(49)27(47)22(17-43)53-35(31)54-24-10-12-42-18-41(42)14-13-38(6)33(40(8)11-9-25(56-40)37(4,5)51)21(45)16-39(38,7)23(41)15-20(44)32(42)36(24,2)3/h19-20,22-35,43-44,46-51H,9-18H2,1-8H3/t19-,20-,22+,23-,24-,25-,26-,27+,28+,29-,30+,31+,32-,33-,34-,35-,38+,39-,40+,4...
BHLYSRFNHCWACA-PFRINYKISA-N
[H][C@@]1(C(=O)C[C@@]2(C)[C@]3([H])C[C@H](O)[C@]4([H])[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C4(C)C)[C@@]1(C)CC[C@H](O1)C(C)(C)O
C42H68O14
null
null
(1S,3R,6S,8R,9S,11S,12S,15S,16R)-6-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-9-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-one
null
null
null
InChI=1S/C24H27ClN6O3S/c1-7-15-11-21(20(34-6)12-16(15)23-22(25)14(2)29(3)26-23)35-13-17-18(9-8-10-19(17)33-5)31-24(32)30(4)27-28-31/h8-12H,7,13H2,1-6H3
BHMAWRJRGNAXPZ-UHFFFAOYSA-N
CCC1=C(C=C(OC)C(SCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)=C1)C1=NN(C)C(C)=C1Cl
C24H27ClN6O3S
null
null
1-[2-({[4-(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)-5-ethyl-2-methoxyphenyl]sulfanyl}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H33N5O2/c1-2-25-11-9-21(28,10-12-25)8-7-17-18-15-5-3-4-6-16(15)23-20(22)19(18)24-26(17)13-14-27/h27-28H,2-14H2,1H3,(H2,22,23)
BHMFHZCTZPTLRV-UHFFFAOYSA-N
CCN1CCC(O)(CCC2=C3C(=NN2CCO)C(N)=NC2=C3CCCC2)CC1
C21H33N5O2
null
null
4-{2-[4-amino-2-(2-hydroxyethyl)-2H,6H,7H,8H,9H-pyrazolo[3,4-c]quinolin-1-yl]ethyl}-1-ethylpiperidin-4-ol
null
null
null
InChI=1S/C9H8BrFO3/c10-6-3-5(11)4-7(12)8(6)9-13-1-2-14-9/h3-4,9,12H,1-2H2
BHMFQSYSIKKVHN-UHFFFAOYSA-N
null
C9H8BrFO3
null
3-bromo-2-(1,3-dioxolan-2-yl)-5-fluorophenol
3-bromo-2-(1,3-dioxolan-2-yl)-5-fluorophenol
null
null
null
InChI=1S/C20H25N5O3S2/c21-30(26,27)15-5-6-17-16(11-15)18-19(22-12-23-20(18)29-17)24-13-1-3-14(4-2-13)25-7-9-28-10-8-25/h5-6,11-14H,1-4,7-10H2,(H2,21,26,27)(H,22,23,24)/t13-,14-
BHMFYALNJCHSJB-HDJSIYSDSA-N
N[S](=O)(=O)C1=CC=C2SC3=NC=NC(N[C@H]4CC[C@@H](CC4)N4CCOCC4)=C3C2=C1
C20H25N5O3S2
null
null
3-{[(1r,4r)-4-(morpholin-4-yl)cyclohexyl]amino}-8-thia-4,6-diazatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene-12-sulfonamide
{"alternativeParents":["CHEMONTID:0004293","CHEMONTID:0001262","CHEMONTID:0002674","CHEMONTID:0002448","CHEMONTID:0003886","CHEMONTID:0000392","CHEMONTID:0001585","CHEMONTID:0004144","CHEMONTID:0000097","CHEMONTID:0003137","CHEMONTID:0002239","CHEMONTID:0001167","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:000415...
{"us":3}
null
InChI=1S/C17H13Cl2F2N9O3/c1-8-11(30-24-13(18)14(19)25-30)6-22-16(23-8)32-7-9-10(29-17(31)28(2)26-27-29)4-3-5-12(9)33-15(20)21/h3-6,15H,7H2,1-2H3
BHMGHJGFCHQYMQ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC=C(N3N=C(Cl)C(Cl)=N3)C(C)=N2)C(OC(F)F)=CC=C1
C17H13Cl2F2N9O3
null
null
1-[2-({[5-(4,5-dichloro-2H-1,2,3-triazol-2-yl)-4-methylpyrimidin-2-yl]oxy}methyl)-3-(difluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C41H54O4Si/c1-5-42-37-28-18-26-36-35(37)25-19-29-38(36)43-31-17-9-7-6-8-16-27-39-40(45-39)30-20-32-44-46(41(2,3)4,33-21-12-10-13-22-33)34-23-14-11-15-24-34/h10-15,18-19,21-26,28-29,39-40H,5-9,16-17,20,27,30-32H2,1-4H3
BHMIYHDWAKLGSP-UHFFFAOYSA-N
CCOC1=CC=CC2=C1C=CC=C2OCCCCCCCCC1OC1CCCO[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C
C41H54O4Si
null
null
tert-butyl[3-(3-{8-[(5-ethoxynaphthalen-1-yl)oxy]octyl}oxiran-2-yl)propoxy]diphenylsilane
null
null
null
InChI=1S/C17H18INO2/c18-14-8-4-5-9-15(14)21-17(13-6-2-1-3-7-13)16-12-19-10-11-20-16/h1-9,16-17,19H,10-12H2/t16-,17-/m0/s1
BHMLFPOTZYRDKA-IRXDYDNUSA-N
C1CO[C@@H](CN1)[C@H](C2=CC=CC=C2)OC3=CC=CC=C3I
C17H18INO2
Ic1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
(2S)-2-[(S)-(2-iodophenoxy)-phenylmethyl]morpholine
(2S)-2-[(S)-(2-iodophenoxy)(phenyl)methyl]morpholine
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0001101","CHEMONTID:0003899","CHEMONTID:0000128","CHEMONTID:0000392","CHEMONTID:0001032","CHEMONTID:0004140","CHEMONTID:0002228","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0001518","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002341","...
{"wo":1}
null
InChI=1S/C17H18INO2/c18-14-8-4-5-9-15(14)21-17(13-6-2-1-3-7-13)16-12-19-10-11-20-16/h1-9,16-17,19H,10-12H2/t16-,17+/m1/s1/i18-3
BHMLFPOTZYRDKA-OQJMBYMVSA-N
[H][C@@]1(CNCCO1)[C@@H](OC1=C([124I])C=CC=C1)C1=CC=CC=C1
C17H18INO2
[H]C1(CNCCO1)C(OC1=C([124I])C=CC=C1)C1=CC=CC=C1
(2R)-2-[(S)-(2-iodanylphenoxy)-phenylmethyl]morpholine
(2R)-2-[(S)-[2-(¹²⁴I)iodophenoxy](phenyl)methyl]morpholine
null
null
null
InChI=1S/C26H36F3N3O5/c1-8-35-20(33)21(36-22(34)23(2,3)4)37-25(24(5,6)7,15-32-17-30-16-31-32)14-13-18-9-11-19(12-10-18)26(27,28)29/h9-12,16-17,21H,8,13-15H2,1-7H3
BHMLMSUUEHKDHQ-UHFFFAOYSA-N
CCOC(=O)C(OC(=O)C(C)(C)C)OC(CCC1=CC=C(C=C1)C(F)(F)F)(CN1C=NC=N1)C(C)(C)C
C26H36F3N3O5
null
null
1-({4,4-dimethyl-3-[(1H-1,2,4-triazol-1-yl)methyl]-1-[4-(trifluoromethyl)phenyl]pentan-3-yl}oxy)-2-ethoxy-2-oxoethyl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C16H22N2O3S/c1-5-6-11(19)15-12(20)7-10(8-13(15)21)14-9(2)17-18(3)16(14)22-4/h10,20H,5-8H2,1-4H3
BHMPROSFMSBUPZ-UHFFFAOYSA-N
CCCC(=O)C1=C(O)CC(CC1=O)C1=C(SC)N(C)N=C1C
C16H22N2O3S
null
null
2-butanoyl-5-[1,3-dimethyl-5-(methylsulfanyl)-1H-pyrazol-4-yl]-3-hydroxycyclohex-2-en-1-one
null
null
null
InChI=1S/C18H30O2S/c1-11(19)12(2)21-13-9-14(17(3,4)5)16(20)15(10-13)18(6,7)8/h9-12,19-20H,1-8H3/t11-,12+/m0/s1
BHMVCBNCERUPQW-NWDGAFQWSA-N
C[C@@H]([C@@H](C)SC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)O
C18H30O2S
CC(C(C)SC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)O
2,6-ditert-butyl-4-[(2R,3S)-3-hydroxybutan-2-yl]sulfanylphenol
2,6-di-tert-butyl-4-{[(2R,3S)-3-hydroxybutan-2-yl]sulfanyl}phenol
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002359","CHEMONTID:0000134","CHEMONTID:0003863","CHEMONTID:0001661","CHEMONTID:0003260","CHEMONTID:0004150"],"substituents":["Phenylpropane","Aryl thioether","Thiophenol ether","Alkylarylthioether","Phenol","Secondary alcohol","Sulfenyl compound","Thioether","Or...
{"wo":1,"ep":3,"us":7}
null
InChI=1S/C12H13BClNO3/c1-3-6-18-15-8(2)12-9-7-17-13(16)10(9)4-5-11(12)14/h3-5,16H,1,6-7H2,2H3
BHMXIQZEFLREQT-UHFFFAOYSA-N
CC(=NOCC=C)C1=C2COB(O)C2=CC=C1Cl
C12H13BClNO3
null
null
5-chloro-4-{1-[(prop-2-en-1-yloxy)imino]ethyl}-1,3-dihydro-2,1-benzoxaborol-1-ol
null
null
null
InChI=1S/C24H21FN4O5/c1-4-28-23(31)17(12-27-28)22(30)21-24(32)29(18-11-16(33-2)8-9-20(18)34-3)19(13-26-21)14-6-5-7-15(25)10-14/h5-13,31H,4H2,1-3H3
BHMYGAOBQVEBJR-UHFFFAOYSA-N
CCN1N=CC(C(=O)C2=NC=C(N(C2=O)C2=C(OC)C=CC(OC)=C2)C2=CC(F)=CC=C2)=C1O
C24H21FN4O5
null
null
1-(2,5-dimethoxyphenyl)-3-(1-ethyl-5-hydroxy-1H-pyrazole-4-carbonyl)-6-(3-fluorophenyl)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C23H24ClFN6O2/c1-13(2)20-12-33-23(32)31(20)21-8-9-26-22(30-21)28-14(3)19-7-5-16(11-27-19)29-15-4-6-18(25)17(24)10-15/h4-11,13-14,20,29H,12H2,1-3H3,(H,26,28,30)/t14-,20+/m0/s1
BHMZGHGLJRJVLN-VBKZILBWSA-N
CC(C)[C@H]1COC(=O)N1C1=NC(N[C@@H](C)C2=CC=C(NC3=CC(Cl)=C(F)C=C3)C=N2)=NC=C1
C23H24ClFN6O2
CC(C)C1COC(=O)N1C1=NC(NC(C)C2=CC=C(NC3=CC(Cl)=C(F)C=C3)C=N2)=NC=C1
null
(4S)-3-(2-{[(1S)-1-{5-[(3-chloro-4-fluorophenyl)amino]pyridin-2-yl}ethyl]amino}pyrimidin-4-yl)-4-(propan-2-yl)-1,3-oxazolidin-2-one
null
null
null
InChI=1S/C26H37N3O4S.ClH/c1-3-4-16-34(32,33)27-18-22-12-10-21(11-13-22)17-26(31)28(2)25(23-8-6-5-7-9-23)20-29-15-14-24(30)19-29;/h5-13,24-25,27,30H,3-4,14-20H2,1-2H3;1H/t24-,25+;/m0./s1
BHMZKFGAELOOOH-CLSOAGJSSA-N
CCCCS(=O)(=O)NCC1=CC=C(C=C1)CC(=O)N(C)[C@H](CN2CC[C@@H](C2)O)C3=CC=CC=C3.Cl
C26H38ClN3O4S
CCCCS(=O)(=O)NCC1=CC=C(C=C1)CC(=O)N(C)C(CN2CCC(C2)O)C3=CC=CC=C3.Cl
2-[4-[(butylsulfonylamino)methyl]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide;hydrochloride
2-{4-[(butane-1-sulfonamido)methyl]phenyl}-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide hydrochloride
{"alternativeParents":["CHEMONTID:0003899","CHEMONTID:0001585","CHEMONTID:0004439","CHEMONTID:0003449","CHEMONTID:0001664","CHEMONTID:0003137","CHEMONTID:0002239","CHEMONTID:0001661","CHEMONTID:0000347","CHEMONTID:0001897","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0003921","CHEMONTID:0004150","CHEMONTID:000183...
{"us":1,"wo":2}
null
InChI=1S/C51H94N10O11/c1-25(2)19-34(56-46(66)36(21-27(5)6)57-47(67)37(22-28(7)8)58-48(68)38(23-29(9)10)60-50(70)41(53)31(13)14)44(64)54-33(17-18-40(52)62)43(63)55-35(20-26(3)4)45(65)59-39(24-30(11)12)49(69)61-42(32(15)16)51(71)72/h25-39,41-42H,17-24,53H2,1-16H3,(H2,52,62)(H,54,64)(H,55,63)(H,56,66)(H,57,67)(H,58,68)(H,...
BHNFHAMXIVISSP-JOLGGYMFSA-N
CC(C)C[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(O)=O
C51H94N10O11
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-methylpentanamido]-4-methylpentanamido]-4-methylpentanamido]-4-methylpentanamido]-4-carbamoylbutanamido]-4-methylpentanamido]-4-methylpentanamido]-3-methylbutanoic acid
null
null
null
InChI=1S/C13H16FN3O4S/c1-2-16-5-3-4-8-9(16)6-10(18)13(12(8)14)17-7-11(19)15-22(17,20)21/h6,18H,2-5,7H2,1H3,(H,15,19)
BHNIRVHUMGTLGT-UHFFFAOYSA-N
CCN1CCCC2=C(C(=C(C=C21)O)N3CC(=O)NS3(=O)=O)F
C13H16FN3O4S
CCN1CCCC2=C(C(=C(C=C21)O)N3CC(=O)NS3(=O)=O)F
5-(1-ethyl-5-fluoro-7-hydroxy-3,4-dihydro-2H-quinolin-6-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
5-(1-ethyl-5-fluoro-7-hydroxy-1,2,3,4-tetrahydroquinolin-6-yl)-1λ⁶,2,5-thiadiazolidine-1,1,3-trione
null
null
null
InChI=1S/C21H22N8O2S/c1-4-17(15-11-31-25-18(15)10-22)23-24-20(14-8-9-14)32-12-16-13(2)6-5-7-19(16)29-21(30)28(3)26-27-29/h5-7,11,14H,4,8-9,12H2,1-3H3
BHNJDVLJJFFSAF-UHFFFAOYSA-N
CCC(=NN=C(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C1CC1)C1=CON=C1C#N
C21H22N8O2S
CCC(=NN=C(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C1CC1)C1=CON=C1C#N
null
4-(1-{2-[cyclopropyl({[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)methylidene]hydrazin-1-ylidene}propyl)-1,2-oxazole-3-carbonitrile
null
null
null
InChI=1S/C23H20N4O2/c1-28-16-11-20(25-21(12-16)29-2)23-26-19-9-5-7-17(19)22(27-23)15-10-14-6-3-4-8-18(14)24-13-15/h3-4,6,8,10-13H,5,7,9H2,1-2H3
BHNKSMFNNGVRDF-UHFFFAOYSA-N
COC1=CC(OC)=NC(=C1)C1=NC(=C2CCCC2=N1)C1=CC2=C(C=CC=C2)N=C1
C23H20N4O2
null
null
3-[2-(4,6-dimethoxypyridin-2-yl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl]quinoline
null
null
null
InChI=1S/C10H10ClN5O/c1-12-16-9-13-8(14-10(17)15-9)6-3-2-4-7(11)5-6/h2-5,12H,1H3,(H2,13,14,15,16,17)
BHNLBXWLWJYBTM-UHFFFAOYSA-N
CNNC1=NC(=O)NC(=N1)C2=CC(=CC=C2)Cl
C10H10ClN5O
CNNC1=NC(=O)NC(=N1)C2=CC(=CC=C2)Cl
6-(3-chlorophenyl)-4-(2-methylhydrazinyl)-1H-1,3,5-triazin-2-one
4-(3-chlorophenyl)-6-(2-methylhydrazin-1-ylidene)-1,2,5,6-tetrahydro-1,3,5-triazin-2-one
{"alternativeParents":["CHEMONTID:0001099","CHEMONTID:0001693","CHEMONTID:0001030","CHEMONTID:0004105","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004511","CHEMONTID:0000323","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001920","intermediateNodes":[],"kingdom":"CHEMONT...
{"us":1}
null
InChI=1S/C20H25N3O2/c1-2-6-14(13-23-20(25)18(21)12-19(22)24)11-16-9-5-8-15-7-3-4-10-17(15)16/h2-5,7-10,14,18H,1,6,11-13,21H2,(H2,22,24)(H,23,25)/t14-,18-/m0/s1
BHNONZMLUMLWEP-KSSFIOAISA-N
C=CC[C@@H](CC1=CC=CC2=CC=CC=C21)CNC(=O)[C@H](CC(=O)N)N
C20H25N3O2
C=CCC(CC1=CC=CC2=CC=CC=C21)CNC(=O)C(CC(=O)N)N
(2S)-2-amino-N-[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]butanediamide
(2S)-2-amino-N-[(2S)-2-[(naphthalen-1-yl)methyl]pent-4-en-1-yl]butanediamide
{"alternativeParents":["CHEMONTID:0002309","CHEMONTID:0000023","CHEMONTID:0001096","CHEMONTID:0001663","CHEMONTID:0001662","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0004312","intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"],"kingdom":"CHEMONTI...
{"us":1}
null
InChI=1S/C30H28F8O/c1-2-3-18-4-11-23(25(31)14-18)20-6-9-22(10-7-20)29(34,35)17-19-5-12-24(26(32)15-19)21-8-13-28(27(33)16-21)39-30(36,37)38/h4-5,8,11-16,20,22H,2-3,6-7,9-10,17H2,1H3/t20-,22-
BHNVLCIHNHOOOY-AQYVVDRMSA-N
CCCC1=CC(F)=C(C=C1)[C@H]1CC[C@@H](CC1)C(F)(F)CC1=CC(F)=C(C=C1)C1=CC(F)=C(OC(F)(F)F)C=C1
C30H28F8O
null
null
4-{2,2-difluoro-2-[(1r,4r)-4-(2-fluoro-4-propylphenyl)cyclohexyl]ethyl}-2,3'-difluoro-4'-(trifluoromethoxy)-1,1'-biphenyl
null
null
null
InChI=1S/C17H17N7O/c18-17(25)24-9-7-23(8-10-24)16-13-3-6-20-11-14(13)21-15(22-16)12-1-4-19-5-2-12/h1-6,11H,7-10H2,(H2,18,25)
BHNXATLHABLMIM-UHFFFAOYSA-N
NC(=O)N1CCN(CC1)C1=NC(=NC2=C1C=CN=C2)C1=CC=NC=C1
C17H17N7O
C1CN(CCN1C2=NC(=NC3=C2C=CN=C3)C4=CC=NC=C4)C(=O)N
4-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxamide
4-[2-(pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxamide
{"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0004419","CHEMONTID:0002316","CHEMONTID:0003901","CHEMONTID:0001262","CHEMONTID:0000089","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000342","...
{"jp":1,"us":2,"wo":1}
null
InChI=1S/C17H18N2O5S2/c1-10(20)24-11-7-13(16(22)23-2)19(8-11)15(21)9-25-17-18-12-5-3-4-6-14(12)26-17/h3-6,11,13H,7-9H2,1-2H3/t11-,13+/m1/s1
BHNXBWDLAWXVJZ-YPMHNXCESA-N
COC(=O)[C@@H]1C[C@H](CN1C(=O)CSC1=NC2=CC=CC=C2S1)OC(C)=O
C17H18N2O5S2
null
null
methyl (2S,4R)-4-(acetyloxy)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]pyrrolidine-2-carboxylate
null
null
null
InChI=1S/C18H21BrN2O4/c1-10-4-5-13(19)11(2)14(10)15-16(23)18(20-17(15)24)6-8-21(9-7-18)25-12(3)22/h4-5,23H,6-9H2,1-3H3,(H,20,24)
BHNYOJPGFFJNCM-UHFFFAOYSA-N
CC(=O)ON1CCC2(CC1)NC(=O)C(=C2O)C1=C(C)C(Br)=CC=C1C
C18H21BrN2O4
null
null
3-(3-bromo-2,6-dimethylphenyl)-4-hydroxy-2-oxo-1,8-diazaspiro[4.5]dec-3-en-8-yl acetate
null
null
null
InChI=1S/C25H30N6S2/c26-24-23(21-17-27-29-25(21)30-28-24)33-15-9-3-8-14-31(18-20-12-6-2-7-13-20)22(32)16-19-10-4-1-5-11-19/h1,4-5,10-11,17,20H,2,6-8,12-16,18H2,(H2,26,28)(H,27,29,30)
BHNZMVPBKVKPBL-UHFFFAOYSA-N
NC1=NN=C2NN=CC2=C1SCC#CCCN(CC1CCCCC1)C(=S)CC1=CC=CC=C1
C25H30N6S2
null
null
N-[5-({5-amino-1H-pyrazolo[3,4-c]pyridazin-4-yl}sulfanyl)pent-3-yn-1-yl]-N-(cyclohexylmethyl)-2-phenylethanethioamide
null
null
null
InChI=1S/C18H24N4O4S/c1-18(2,17-20-19-11-13(26-17)12-25-3)22-10-9-15(21-22)14-7-5-6-8-16(14)27(4,23)24/h5-10,13,19H,11-12H2,1-4H3
BHOCADGYYBRTMB-UHFFFAOYSA-N
COCC1CNN=C(O1)C(C)(C)N1C=CC(=N1)C1=C(C=CC=C1)[S](C)(=O)=O
C18H24N4O4S
null
null
2-{2-[3-(2-methanesulfonylphenyl)-1H-pyrazol-1-yl]propan-2-yl}-6-(methoxymethyl)-5,6-dihydro-4H-1,3,4-oxadiazine
null
null
null
InChI=1S/C19H20F3N7O2S2/c1-5-32-17(24-23-12(3)15-9-16(25-33-15)19(20,21)22)31-10-13-11(2)7-6-8-14(13)29-18(30)28(4)26-27-29/h6-9H,5,10H2,1-4H3
BHOCUVCMFRCGRP-UHFFFAOYSA-N
CCSC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(C)C1=CC(=NS1)C(F)(F)F
C19H20F3N7O2S2
null
null
1-(2-{[(ethylsulfanyl)(2-{1-[3-(trifluoromethyl)-1,2-thiazol-5-yl]ethylidene}hydrazin-1-ylidene)methoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H32N6O2/c1-7-19-14-20(31-23(17(3)4)15-27-25(31)8-2)12-13-24(19)34-16-21-18(5)10-9-11-22(21)32-26(33)30(6)28-29-32/h9-15,17H,7-8,16H2,1-6H3
BHOGAKXEVTUUFG-UHFFFAOYSA-N
CCC1=NC=C(C(C)C)N1C1=CC(CC)=C(OCC2=C(C=CC=C2C)N2N=NN(C)C2=O)C=C1
C26H32N6O2
null
null
1-[2-({2-ethyl-4-[2-ethyl-5-(propan-2-yl)-1H-imidazol-1-yl]phenoxy}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H15N3OS/c20-21(16-18-12-7-1-2-8-13(12)19-16)14-9-3-5-11-6-4-10-17-15(11)14/h1-2,4,6-8,10,14H,3,5,9H2,(H,18,19)
BHOGJQWUGPVDEG-UHFFFAOYSA-N
O=[S](C1CCCC2=CC=CN=C12)C1=NC2=CC=CC=C2N1
C16H15N3OS
O=S(C1CCCC2=CC=CN=C12)C1=NC2=CC=CC=C2N1
8-(1H-benzimidazol-2-ylsulfinyl)-5,6,7,8-tetrahydroquinoline
8-(1H-1,3-benzodiazole-2-sulfinyl)-5,6,7,8-tetrahydroquinoline
{"alternativeParents":["CHEMONTID:0001715","CHEMONTID:0000089","CHEMONTID:0002448","CHEMONTID:0000078","CHEMONTID:0004144","CHEMONTID:0000491","CHEMONTID:0003130","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001891","intermediateNodes":[],"kingdom":"CHEMONT...
{"us":2}
null
InChI=1S/C23H22F3N7O5/c1-12(35)29-17-9-14(4-5-27-17)38-16-10-28-20-18(19(16)37-3)32(2)22(31-20)30-15-8-13(23(24,25)26)11-33(6-7-34)21(15)36/h4-5,8-11,34H,6-7H2,1-3H3,(H,27,29,35)(H,28,30,31)
BHOGSWHIHHCBTP-UHFFFAOYSA-N
CC(=O)NC1=NC=CC(=C1)OC2=CN=C3C(=C2OC)N(C(=N3)NC4=CC(=CN(C4=O)CCO)C(F)(F)F)C
C23H22F3N7O5
CC(=O)NC1=NC=CC(=C1)OC2=CN=C3C(=C2OC)N(C(=N3)NC4=CC(=CN(C4=O)CCO)C(F)(F)F)C
N-[4-[2-[[1-(2-hydroxyethyl)-2-oxo-5-(trifluoromethyl)-3-pyridinyl]amino]-7-methoxy-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
N-{4-[(2-{[1-(2-hydroxyethyl)-2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-3-yl]amino}-7-methoxy-1-methyl-1H-imidazo[4,5-b]pyridin-6-yl)oxy]pyridin-2-yl}acetamide
null
null
null
InChI=1S/C28H25N5O4/c1-3-37-26(35)18-33(28-30-13-4-14-31-28)27(36)21-10-11-24-22(15-21)23(17-32(24)2)25(34)12-9-19-5-7-20(16-29)8-6-19/h4-8,10-11,13-15,17H,3,9,12,18H2,1-2H3
BHOGXFRWHMXDLO-UHFFFAOYSA-N
CCOC(=O)CN(C(=O)C1=CC=C2N(C)C=C(C(=O)CCC3=CC=C(C=C3)C#N)C2=C1)C1=NC=CC=N1
C28H25N5O4
null
null
ethyl 2-(1-{3-[3-(4-cyanophenyl)propanoyl]-1-methyl-1H-indol-5-yl}-N-(pyrimidin-2-yl)formamido)acetate
null
null
null
InChI=1S/C15H15BrClN3OS/c1-4-5-7-18-14(21)15(2,3)20-9-10(16)12(19-20)13-11(17)6-8-22-13/h6,8-9H,7H2,1-3H3,(H,18,21)
BHOINFCVSRKHFN-UHFFFAOYSA-N
CC#CCNC(=O)C(C)(C)N1C=C(Br)C(=N1)C1=C(Cl)C=CS1
C15H15BrClN3OS
null
null
2-[4-bromo-3-(3-chlorothiophen-2-yl)-1H-pyrazol-1-yl]-N-(but-2-yn-1-yl)-2-methylpropanamide
null
null
null
InChI=1S/C11H12BrN3/c1-8(2)7-11(12)15-10-6-4-3-5-9(10)13-14-15/h3-8H,1-2H3
BHOIYONGOMIITH-UHFFFAOYSA-N
CC(C)C=C(Br)N1N=NC2=CC=CC=C12
C11H12BrN3
null
null
1-(1-bromo-3-methylbut-1-en-1-yl)-1H-1,2,3-benzotriazole
null
null
null
InChI=1S/C65H43NO/c1-4-17-47(18-5-1)57-41-48(44-31-33-45(34-32-44)49-36-40-64-58(42-49)56-27-13-15-30-63(56)67-64)35-39-62(57)66(61-29-16-20-46-19-10-11-25-53(46)61)52-37-38-55-54-26-12-14-28-59(54)65(60(55)43-52,50-21-6-2-7-22-50)51-23-8-3-9-24-51/h1-43H
BHOJWGOGKVSTQT-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC(=CC=C12)C1=CC=C(C=C1)C1=CC(C2=CC=CC=C2)=C(C=C1)N(C1=CC=C2C3=CC=CC=C3C(C2=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC2=C1C=CC=C2
C65H43NO
null
null
N-(naphthalen-1-yl)-N-[5-(4-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}phenyl)-[1,1'-biphenyl]-2-yl]-9,9-diphenyl-9H-fluoren-2-amine
null
null
null
InChI=1S/C46H67NO11S/c1-11-26(4)41-29(7)17-18-45(58-41)22-34-20-33(57-45)16-15-28(6)40(56-37-21-36(51-10)38(31(9)54-37)47-44(59)53-23-25(2)3)27(5)13-12-14-32-24-52-42-39(48)30(8)19-35(43(49)55-34)46(32,42)50/h12-15,17-19,26-27,29,31,33-42,48,50H,2,11,16,20-24H2,1,3-10H3,(H,47,59)/b13-12+,28-15+,32-14+/t26-,27-,29-,31-,...
BHONDOVIEWVUOD-IYJGUQQASA-N
[H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O[C@H]4C[C@H](OC)[C@@H](NC(=S)OCC(C)=C)[C@H](C)O4)\C(C)=C\C[C@]4([H])C[C@@]([H])(C[C@]5(O4)O[C@]([H])([C@@H](C)CC)[C@@H](C)C=C5)OC(=O)[C@]([H])(C=C(C)[C@H]1O)[C@@]23O
C46H67NO11S
null
null
N-[(2S,3S,4S,6R)-6-[(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-butan-2-yl]-21',24'-dihydroxy-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-oneoxy]-4-methoxy-2-methyloxan-3-yl][(2-methylprop-2-en-1-...
null
null
null
InChI=1S/C2H3OP/c1-2-4-3/h1H,4H2
BHOQIUAEVAFHDZ-UHFFFAOYSA-N
O=[PH2]C#C
C2H3OP
null
null
phosphorylethyne
null
null
null
InChI=1S/C21H17N9O3/c1-14-6-5-7-18(30-21(31)29(2)27-28-30)16(14)13-32-20(33-19-8-3-4-9-23-19)26-17-12-25-24-11-15(17)10-22/h3-9,11-12H,13H2,1-2H3
BHORGBYLXRDOLO-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC(OC2=CC=CC=N2)=NC2=CN=NC=C2C#N)C(C)=CC=C1
C21H17N9O3
null
null
5-[({[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}(pyridin-2-yloxy)methylidene)amino]pyridazine-4-carbonitrile
null
null
null
InChI=1S/C13H15ClN2O/c1-16(2)9-10-3-5-11(6-4-10)13-7-12(8-14)17-15-13/h3-7H,8-9H2,1-2H3
BHORSPCEICLELW-UHFFFAOYSA-N
CN(C)CC1=CC=C(C=C1)C2=NOC(=C2)CCl
C13H15ClN2O
CN(C)CC1=CC=C(C=C1)C2=NOC(=C2)CCl
1-[4-[5-(chloromethyl)-1,2-oxazol-3-yl]phenyl]-N,N-dimethylmethanamine
({4-[5-(chloromethyl)-1,2-oxazol-3-yl]phenyl}methyl)dimethylamine
{"alternativeParents":["CHEMONTID:0002673","CHEMONTID:0003899","CHEMONTID:0000081","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0001516","CHEMONTID:0004150","CHEMONTID:0001026"],"directParent":"CHEMONTID:0000185","intermediateNodes":[],"kingdom":"CHEMONT...
{"ca":1,"cr":1,"ea":1,"ep":1,"us":4,"wo":3}
null
InChI=1S/C31H30Cl2N2O3S/c1-2-3-4-8-14-25-34-18-22(31(38)35(25)27-23(32)12-9-13-24(27)33)29(37)26-28(36)19-15-16-20(17-19)30(26)39-21-10-6-5-7-11-21/h5-7,9-13,18-20H,2-4,8,14-17H2,1H3
BHOSDAIRUFPGJI-UHFFFAOYSA-N
CCCCCCC1=NC=C(C(=O)C2=C(SC3=CC=CC=C3)C3CCC(C3)C2=O)C(=O)N1C1=C(Cl)C=CC=C1Cl
C31H30Cl2N2O3S
null
null
3-(2,6-dichlorophenyl)-2-hexyl-5-[4-oxo-2-(phenylsulfanyl)bicyclo[3.2.1]oct-2-ene-3-carbonyl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C24H28N6O2S/c1-15(2)29-23(33-6)13-20(25-29)19-11-17(4)22(12-16(19)3)32-14-18-9-7-8-10-21(18)30-24(31)28(5)26-27-30/h7-13,15H,14H2,1-6H3
BHOTVVZRTHPLGN-UHFFFAOYSA-N
CSC1=CC(=NN1C(C)C)C1=C(C)C=C(OCC2=C(C=CC=C2)N2N=NN(C)C2=O)C(C)=C1
C24H28N6O2S
null
null
1-[2-({2,5-dimethyl-4-[5-(methylsulfanyl)-1-(propan-2-yl)-1H-pyrazol-3-yl]phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C2H6AsBr.4CO.I.Mn/c1-3(2)4;4*1-2;;/h1-2H3;;;;;;/q;;;;;-1;+1
BHOVCDHTUNUQQJ-UHFFFAOYSA-N
C[As](C)(Br)[Mn+]([I-])(C#[O])(C#[O])(C#[O])C#[O]
C6H6AsBrIMnO4
null
null
[(bromodimethyl-λ⁴-arsanyl)tetrakis(hydroxymethyl)manganiylium]-λ³-iodanidyl
null
null
null
InChI=1S/C21H23ClN2O3/c1-14-9-15(2)20(19(13-26-4)21(25)27-5)16(10-14)12-23-24(3)18-8-6-7-17(22)11-18/h6-13H,1-5H3/b19-13+,23-12+
BHOVZTAKVKOZQB-PCTZISKRSA-N
CO\C=C(\C(=O)OC)C1=C(\C=N\N(C)C2=CC(Cl)=CC=C2)C=C(C)C=C1C
C21H23ClN2O3
COC=C(C(=O)OC)C1=C(C=NN(C)C2=CC(Cl)=CC=C2)C=C(C)C=C1C
null
methyl (2E)-2-{2-[(1E)-[2-(3-chlorophenyl)-2-methylhydrazin-1-ylidene]methyl]-4,6-dimethylphenyl}-3-methoxyprop-2-enoate
null
null
null
InChI=1S/C38H28N2/c1-40-37(32-19-11-12-20-33(32)38(40)31-17-9-4-10-18-31)26-36-34(29-15-7-3-8-16-29)25-35(39-36)30-23-21-28(22-24-30)27-13-5-2-6-14-27/h2-26H,1H3
BHOWFPRIXDAHKD-UHFFFAOYSA-N
CN1C(C=C2N=C(C=C2C2=CC=CC=C2)C2=CC=C(C=C2)C2=CC=CC=C2)=C2C=CC=CC2=C1C1=CC=CC=C1
C38H28N2
CN1C(C=C2N=C(C=C2C2=CC=CC=C2)C2=CC=C(C=C2)C2=CC=CC=C2)=C2C=CC=CC2=C1C1=CC=CC=C1
null
1-[(5-{[1,1'-biphenyl]-4-yl}-3-phenyl-2H-pyrrol-2-ylidene)methyl]-2-methyl-3-phenyl-2H-isoindole
null
null
null
InChI=1S/C14H10ClFN2O3S2/c1-22-13-6-9(2-3-11(13)16)12-4-5-17-18(12)23(19,20)14-7-10(15)8-21-14/h2-8H,1H3
BHOZRVPBFWOVNO-UHFFFAOYSA-N
CSC1=C(F)C=CC(=C1)C1=CC=NN1[S](=O)(=O)C1=CC(Cl)=CO1
C14H10ClFN2O3S2
null
null
1-[(4-chlorofuran-2-yl)sulfonyl]-5-[4-fluoro-3-(methylsulfanyl)phenyl]-1H-pyrazole
null
null
null
InChI=1S/C27H22F7N7O6S/c1-12-9-16(38-47-12)25(44)45-20-14(3-2-4-18(20)46-27(32,33)34)23(43)35-26-36-24(48-39-26)13-5-7-40(8-6-13)19(42)11-41-17(22(30)31)10-15(37-41)21(28)29/h2-4,9-10,13,21-22H,5-8,11H2,1H3,(H,35,39,43)
BHPAVBVUUXFVNL-UHFFFAOYSA-N
CC1=CC(=NO1)C(=O)OC1=C(C=CC=C1OC(F)(F)F)C(=O)NC1=NSC(=N1)C1CCN(CC1)C(=O)CN1N=C(C=C1C(F)F)C(F)F
C27H22F7N7O6S
null
null
2-{[5-(1-{2-[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl}piperidin-4-yl)-1,2,4-thiadiazol-3-yl]carbamoyl}-6-(trifluoromethoxy)phenyl 5-methyl-1,2-oxazole-3-carboxylate
null
null
null
InChI=1S/C32H52F7NO6/c1-4-6-8-10-14-24(15-11-9-7-5-2)23-45-28(42)21-26(46-29(43)25-16-12-18-40(3)22-25)20-27(41)44-19-13-17-30(33,34)31(35,36)32(37,38)39/h24-26H,4-23H2,1-3H3
BHPBPLZIUPGYFM-UHFFFAOYSA-N
CCCCCCC(CCCCCC)COC(=O)CC(CC(=O)OCCCC(F)(F)C(F)(F)C(F)(F)F)OC(=O)C1CCCN(C)C1
C32H52F7NO6
null
null
1-(4,4,5,5,6,6,6-heptafluorohexyl) 5-(2-hexyloctyl) 3-(1-methylpiperidine-3-carbonyloxy)pentanedioate
null
null
null
InChI=1S/C26H36N2O8/c1-26(2,3)36-24(30)12-14-32-16-18-34-19-17-33-15-13-27-25(31)22-10-7-11-23(29)28(22)35-20-21-8-5-4-6-9-21/h4-11H,12-20H2,1-3H3,(H,27,31)
BHPFIOAARPDOLV-UHFFFAOYSA-N
CC(C)(C)OC(=O)CCOCCOCCOCCNC(=O)C1=CC=CC(=O)N1OCC2=CC=CC=C2
C26H36N2O8
CC(C)(C)OC(=O)CCOCCOCCOCCNC(=O)C1=CC=CC(=O)N1OCC2=CC=CC=C2
tert-butyl 3-[2-[2-[2-[(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]ethoxy]ethoxy]ethoxy]propanoate
tert-butyl 3-{2-[2-(2-{[1-(benzyloxy)-6-oxo-1,6-dihydropyridin-2-yl]formamido}ethoxy)ethoxy]ethoxy}propanoate
null
null
null
InChI=1S/C10H8FNO2/c1-14-10-5-9(13)7-4-6(11)2-3-8(7)12-10/h2-5H,1H3,(H,12,13)
BHPHHFQSKLPOTP-UHFFFAOYSA-N
COC1=CC(=O)C2=CC(F)=CC=C2N1
C10H8FNO2
COC1=CC(=O)C2=C(N1)C=CC(=C2)F
6-fluoro-2-methoxy-1H-quinolin-4-one
6-fluoro-2-methoxy-1,4-dihydroquinolin-4-one
{"alternativeparents":["CHEMONTID:0001716","CHEMONTID:0004403","CHEMONTID:0001715","CHEMONTID:0000128","CHEMONTID:0000089","CHEMONTID:0002448","CHEMONTID:0001031","CHEMONTID:0003891","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:000415...
null
null
InChI=1S/C20H17F3N4OS/c1-19(11-24,12-27-16-9-4-3-8-15(16)25-18(27)29-2)26-17(28)13-6-5-7-14(10-13)20(21,22)23/h3-10H,12H2,1-2H3,(H,26,28)
BHPJQXXWELNFQJ-UHFFFAOYSA-N
CSC1=NC2=CC=CC=C2N1CC(C)(NC(=O)C1=CC(=CC=C1)C(F)(F)F)C#N
C20H17F3N4OS
null
null
N-{1-cyano-1-methyl-2-[2-(methylsulfanyl)-1H-1,3-benzodiazol-1-yl]ethyl}-3-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C24H30N2O5S/c1-8-10-15-11-12-17-16(13-15)18(22(29-7)32-17)19-20(30-23(28)31-24(4,5)6)14(3)25-26(9-2)21(19)27/h11-13H,8-10H2,1-7H3
BHPKJHVNWIGDQR-UHFFFAOYSA-N
CCCC1=CC=C2SC(OC)=C(C2=C1)C1=C(OC(=O)OC(C)(C)C)C(C)=NN(CC)C1=O
C24H30N2O5S
null
null
tert-butyl 1-ethyl-5-(2-methoxy-5-propyl-1-benzothiophen-3-yl)-3-methyl-6-oxo-1,6-dihydropyridazin-4-yl carbonate
null
null
null
InChI=1S/C61H105N15O15.ClH/c1-2-3-4-5-6-7-8-9-10-24-50(80)66-34-52(82)72-28-17-22-45(72)60(90)75-37-40(78)31-48(75)57(87)70-43(20-12-15-26-63)55(85)68-35-53(83)73-29-18-23-46(73)61(91)76-38-41(79)32-49(76)58(88)71-44(21-13-16-27-64)59(89)74-36-39(77)30-47(74)56(86)67-33-51(81)69-42(54(65)84)19-11-14-25-62;/h39-49,77-79...
BHPOLFULIOYZCR-OOVOAAJXSA-N
Cl.CCCCCCCCCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O
C61H106ClN15O15
null
null
(2S,4R)-N-[(2S)-6-amino-1-[(2S,4R)-2-[({[(1S)-5-amino-1-carbamoylpentyl]carbamoyl}methyl)carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxohexan-2-yl]-1-[(2S)-1-{2-[(2S)-6-amino-2-{[(2S,4R)-1-[(2S)-1-(2-dodecanamidoacetyl)pyrrolidine-2-carbonyl]-4-hydroxypyrrolidin-2-yl]formamido}hexanamido]acetyl}pyrrolidine-2-carbonyl]-4-hyd...
null
null
null
InChI=1S/C17H19NO2/c1-4-12(17(19)20)11-13-9-10-16(18(2)3)15-8-6-5-7-14(13)15/h5-11H,4H2,1-3H3,(H,19,20)/b12-11+
BHPVJTJHEKZEIV-VAWYXSNFSA-N
CC\C(=C/C1=CC=C(N(C)C)C2=C1C=CC=C2)C(O)=O
C17H19NO2
CCC(=CC1=CC=C(N(C)C)C2=C1C=CC=C2)C(O)=O
null
(2E)-2-{[4-(dimethylamino)naphthalen-1-yl]methylidene}butanoic acid
null
null
null
InChI=1S/C11H10F5N5/c12-10(13,11(14,15)16)3-1-6-20-7(8(17)18)5-2-4-19-9(5)21-6/h2,4H,1,3H2,(H3,17,18)(H,19,20,21)
BHPXBTHREMULGC-UHFFFAOYSA-N
C1=CNC2=NC(=NC(=C21)C(=N)N)CCC(C(F)(F)F)(F)F
C11H10F5N5
C1=CNC2=NC(=NC(=C21)C(=N)N)CCC(C(F)(F)F)(F)F
2-(3,3,4,4,4-pentafluorobutyl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboximidamide
2-(3,3,4,4,4-pentafluorobutyl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboximidamide
null
{"us":1}
null
InChI=1S/2C12H8N2.2NO3.2H2O.Zn/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*2-1(3)4;;;/h2*1-8H;;;2*1H2;/q;;2*-1;;;+2
BHQBEOCQFADWTG-UHFFFAOYSA-N
[O-][N](=O)=O.[O-][N](=O)=O.[OH2][Zn++]123([OH2])[N]4=CC=CC5=C4C4=C(C=CC=[N]14)C=C5.C1=CC4=C(C5=C(C=CC=[N]25)C=C4)[N]3=C1
C24H20N6O8Zn
null
null
null
null
null
null
InChI=1S/C18H15ClF2N2O2/c19-11-4-1-3-10(7-11)8-22-17(24)16-12(9-23-18(16)25)15-13(20)5-2-6-14(15)21/h1-7,12,16H,8-9H2,(H,22,24)(H,23,25)
BHQDFOWRIYKIQS-UHFFFAOYSA-N
FC1=CC=CC(F)=C1C1CNC(=O)C1C(=O)NCC1=CC(Cl)=CC=C1
C18H15ClF2N2O2
null
null
N-[(3-chlorophenyl)methyl]-4-(2,6-difluorophenyl)-2-oxopyrrolidine-3-carboxamide
null
null
null
InChI=1S/C28H30ClN9O4S/c1-5-35(2)15-25(39)36(3)17-7-9-24(21(29)12-17)37-11-10-19-23(14-33-43(4,41)42)34-38(26(19)28(37)40)18-6-8-20-22(13-18)31-16-32-27(20)30/h6-13,16,33H,5,14-15H2,1-4H3,(H2,30,31,32)
BHQKOUKEWDDJSQ-UHFFFAOYSA-N
CCN(C)CC(=O)N(C)C1=CC(Cl)=C(C=C1)N1C=CC2=C(N(N=C2CN[S](C)(=O)=O)C2=CC3=C(C=C2)C(N)=NC=N3)C1=O
C28H30ClN9O4S
null
null
N-{4-[1-(4-aminoquinazolin-7-yl)-3-(methanesulfonamidomethyl)-7-oxo-1H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]-3-chlorophenyl}-2-[ethyl(methyl)amino]-N-methylacetamide
null
null
null
InChI=1S/C14H12BrN5O3S2/c1-23-10-4-3-5-11(24-14-16-6-9(15)7-17-14)13(10)20-8-12(18-19-20)25(2,21)22/h3-8H,1-2H3
BHQKXSOKOUGUHC-UHFFFAOYSA-N
COC1=CC=CC(SC2=NC=C(Br)C=N2)=C1N1C=C(N=N1)[S](C)(=O)=O
C14H12BrN5O3S2
null
null
5-bromo-2-{[2-(4-methanesulfonyl-1H-1,2,3-triazol-1-yl)-3-methoxyphenyl]sulfanyl}pyrimidine
null
null
null
InChI=1S/C30H37NO10/c1-14(2)7-8-16-13-17(9-11-19(16)32)27(36)31-21-22(33)18-10-12-20(15(3)25(18)40-28(21)37)39-29-24(35)23(34)26(38-6)30(4,5)41-29/h9-14,23-24,26,29,32-35H,7-8H2,1-6H3,(H,31,36)/t23-,24+,26+,29+/m0/s1
BHQMEQBANDYCTD-NANZAVOOSA-N
CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CCC(C)C)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)OC)O)O
C30H37NO10
CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CCC(C)C)OC4C(C(C(C(O4)(C)C)OC)O)O
N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbutyl)benzamide
N-(7-{[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy}-4-hydroxy-8-methyl-2-oxo-2H-chromen-3-yl)-4-hydroxy-3-(3-methylbutyl)benzamide
null
null
null
InChI=1S/C26H39N3O5/c1-15(2)7-6-8-16(3)18-9-10-19-22-20(11-12-25(18,19)4)26(5)14-17(28(31)32)13-21(29(33)34)23(26)27-24(22)30/h13,15-16,18-20,22H,6-12,14H2,1-5H3,(H,27,30)/t16-,18-,19+,20+,22+,25-,26-/m1/s1
BHQPSYZQWHSYMS-JKSWCCJFSA-N
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)NC4=C(C=C(C[C@]34C)[N+](=O)[O-])[N+](=O)[O-])C
C26H39N3O5
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(=O)NC4=C(C=C(CC34C)[N+](=O)[O-])[N+](=O)[O-])C
(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-6,8-dinitro-1,2,3,3a,3b,5,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-4-one
(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-6,8-dinitro-1H,2H,3H,3aH,3bH,4H,5H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[i]phenanthridin-4-one
{"alternativeParents":["CHEMONTID:0002340","CHEMONTID:0000100","CHEMONTID:0001934","CHEMONTID:0003881","CHEMONTID:0004117","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003610","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
null
null
InChI=1S/2C13H21.C10H8N2.Th/c2*1-12(2,3)10-7-8-11(9-10)13(4,5)6;1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h2*7-9H,1-6H3;1-8H;/q2*-1;;+2
BHQQNRHIFOGDTF-UHFFFAOYSA-N
C1=[N]2[Th++]3456789%10([CH]%11=[CH]3[C-]4([CH]5=[C]6%11C(C)(C)C)C(C)(C)C)([CH]3=[CH]7[C-]8([CH]9=[C]%103C(C)(C)C)C(C)(C)C)[N]3=CC=CC=C3C2=CC=C1 |c:3,21,41,43,47,49,t:0,39,(2.86,7.85,;2.85,6.2,;5.75,4.56,;4.96,6.76,;6.49,6.68,;7.98,7.57,;5.77,9.06,;3.63,7.49,;3.41,8.3,;2.61,8.5,;3.63,9.11,;4.22,8.52,;8.7,7.99,;9.42,7.5...
C36H50N2Th
null
null
null
null
null
null
InChI=1S/C9H21N.BrH/c1-5-6-8(2)7-9(3)10-4;/h8-10H,5-7H2,1-4H3;1H
BHQRXHWBUBQCLJ-UHFFFAOYSA-N
Br.CCCC(C)CC(C)NC
C9H22BrN
null
null
methyl(4-methylheptan-2-yl)amine hydrobromide
null
null
null
InChI=1S/C12H16FN/c13-12(11-7-3-1-4-8-11)14-9-5-2-6-10-14/h1,3-4,7-8,12H,2,5-6,9-10H2
BHQYWNKBJHMDIO-UHFFFAOYSA-N
C1CCN(CC1)C(C2=CC=CC=C2)F
C12H16FN
C1CCN(CC1)C(C2=CC=CC=C2)F
1-[fluoro(phenyl)methyl]piperidine
1-[fluoro(phenyl)methyl]piperidine
null
{"ca":7,"cn":6,"ep":1,"wo":4}
null
InChI=1S/C16H19FINO2/c1-15(11-4-6-12(17)7-5-11)13(18)10-16(14(20)21-2)8-3-9-19(15)16/h4-7,13H,3,8-10H2,1-2H3
BHQZWPWTANTVIH-UHFFFAOYSA-N
COC(=O)C12CCCN1C(C)(C(I)C2)C1=CC=C(F)C=C1
C16H19FINO2
COC(=O)C12CCCN1C(C)(C(I)C2)C1=CC=C(F)C=C1
methyl 5-(4-fluorophenyl)-6-iodo-5-methyl-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
methyl 3-(4-fluorophenyl)-2-iodo-3-methyl-hexahydro-1H-pyrrolizine-7a-carboxylate
null
null
null
InChI=1S/C18H26N2O5/c1-25-17(23)14-15(21)19(12-8-4-2-5-9-12)18(24)20(16(14)22)13-10-6-3-7-11-13/h12-14H,2-11H2,1H3
BHRAFEROWPYITF-UHFFFAOYSA-N
COC(=O)C1C(=O)N(C(=O)N(C1=O)C2CCCCC2)C3CCCCC3
C18H26N2O5
COC(=O)C1C(=O)N(C(=O)N(C1=O)C2CCCCC2)C3CCCCC3
methyl 1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinane-5-carboxylate
methyl 1,3-dicyclohexyl-2,4,6-trioxo-1,3-diazinane-5-carboxylate
null
null
null
InChI=1S/C21H19BrIN5O4/c1-4-30-20-24-18(19(23)32-20)13-8-9-17(15(22)10-13)31-11-14-12(2)6-5-7-16(14)28-21(29)27(3)25-26-28/h5-10H,4,11H2,1-3H3
BHRLXYTXOVVVOT-UHFFFAOYSA-N
CCOC1=NC(=C(I)O1)C1=CC(Br)=C(OCC2=C(C=CC=C2C)N2N=NN(C)C2=O)C=C1
C21H19BrIN5O4
null
null
1-(2-{[2-bromo-4-(2-ethoxy-5-iodo-1,3-oxazol-4-yl)phenoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H13NO6/c1-21-12-8-7-11(15(22-2)14(12)18)13(17)9-3-5-10(6-4-9)16(19)20/h3-8,18H,1-2H3
BHRNBSRXDILGII-UHFFFAOYSA-N
COC1=C(O)C(OC)=C(C=C1)C(=O)C1=CC=C(C=C1)[N](=O)=O
C15H13NO6
null
null
2,6-dimethoxy-3-(4-nitrobenzoyl)phenol
null
null
null
InChI=1S/C19H20ClN5O2/c1-4-17(14-8-6-9-15(20)11-14)21-27-12-16-13(2)7-5-10-18(16)25-19(26)24(3)22-23-25/h5-11H,4,12H2,1-3H3
BHROWQSCTNZSNN-UHFFFAOYSA-N
CCC(=NOCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C1=CC(Cl)=CC=C1
C19H20ClN5O2
null
null
1-{2-[({[1-(3-chlorophenyl)propylidene]amino}oxy)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H28F2N3O2P/c1-19(22,23)18-25-17(26-28-18)21-10-7-20(8-11-21,9-12-21)14-24-15-5-4-6-16(13-15)29(2,3)27/h4-6,13,24H,7-12,14H2,1-3H3
BHSBVHLGAJBWOK-UHFFFAOYSA-N
CC(C1=NC(=NO1)C23CCC(CC2)(CC3)CNC4=CC(=CC=C4)P(=O)(C)C)(F)F
C21H28F2N3O2P
CC(C1=NC(=NO1)C23CCC(CC2)(CC3)CNC4=CC(=CC=C4)P(=O)(C)C)(F)F
N-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-dimethylphosphorylaniline
N-({4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octan-1-yl}methyl)-3-(dimethylphosphoryl)aniline
null
null
null
InChI=1S/C22H23NO3/c1-17(9-8-14-18-10-4-2-5-11-18)21(24)23-20(16-26-22(23)25)15-19-12-6-3-7-13-19/h2-8,10-14,17,20H,9,15-16H2,1H3/b14-8+/t17-,20+/m1/s1
BHSDQUCCKCZHDP-PJGDOCTBSA-N
C[C@H](C/C=C/C1=CC=CC=C1)C(=O)N2[C@H](COC2=O)CC3=CC=CC=C3
C22H23NO3
CC(CC=CC1=CC=CC=C1)C(=O)N2C(COC2=O)CC3=CC=CC=C3
(4S)-4-benzyl-3-[(E,2R)-2-methyl-5-phenylpent-4-enoyl]-1,3-oxazolidin-2-one
(4S)-4-benzyl-3-[(2R,4E)-2-methyl-5-phenylpent-4-enoyl]-1,3-oxazolidin-2-one
{"alternativeParents":["CHEMONTID:0000196","CHEMONTID:0003033","CHEMONTID:0001162","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000037","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C22H23N3O4/c1-13-4-5-14(2)18(10-13)25-19(8-9-29-3)24-12-17(22(25)28)21(27)16(11-23)20(26)15-6-7-15/h4-5,10,12,15,26H,6-9H2,1-3H3
BHSHQAIOHITDFO-UHFFFAOYSA-N
COCCC1=NC=C(C(=O)C(C#N)=C(O)C2CC2)C(=O)N1C1=C(C)C=CC(C)=C1
C22H23N3O4
null
null
3-cyclopropyl-2-[1-(2,5-dimethylphenyl)-2-(2-methoxyethyl)-6-oxo-1,6-dihydropyrimidine-5-carbonyl]-3-hydroxyprop-2-enenitrile
null
null
null
InChI=1S/C14H24Cl2O4/c1-5-7-9-13(15,11(17)19-3)14(16,10-8-6-2)12(18)20-4/h5-10H2,1-4H3/t13-,14+
BHSIMUSRZQAJKJ-OKILXGFUSA-N
CCCC[C@](Cl)(C(=O)OC)[C@@](Cl)(CCCC)C(=O)OC
C14H24Cl2O4
CCCCC(Cl)(C(=O)OC)C(Cl)(CCCC)C(=O)OC
null
1,4-dimethyl (2R,3S)-2,3-dibutyl-2,3-dichlorobutanedioate
null
null
null
InChI=1S/C103H174N30O29/c1-18-55(13)80(99(159)127-67(38-51(5)6)90(150)120-63(30-25-35-111-102(106)107)86(146)113-45-76(137)118-73(46-134)97(157)131-79(54(11)12)98(158)117-59(17)84(144)123-71(42-61-44-110-49-114-61)92(152)121-64(29-23-24-34-104)88(148)130-75(48-136)101(161)162)132-94(154)68(39-52(7)8)122-83(143)58(16)11...
BHSQULAUAGVJBL-BFPBDHGYSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CCC(O)=O)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C...
C103H174N30O29
null
null
(4S)-4-amino-4-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}pentyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl...
null
null
null
InChI=1S/C22H22N2O3/c25-14-13-18-9-4-5-12-21(18)24-22(26)23-19-10-6-11-20(15-19)27-16-17-7-2-1-3-8-17/h1-12,15,25H,13-14,16H2,(H2,23,24,26)
BHSRJGNSWCSESY-UHFFFAOYSA-N
C1=CC=C(C=C1)COC2=CC=CC(=C2)NC(=O)NC3=CC=CC=C3CCO
C22H22N2O3
C1=CC=C(C=C1)COC2=CC=CC(=C2)NC(=O)NC3=CC=CC=C3CCO
1-[2-(2-hydroxyethyl)phenyl]-3-(3-phenylmethoxyphenyl)urea
1-[3-(benzyloxy)phenyl]-3-[2-(2-hydroxyethyl)phenyl]urea
null
null
null
InChI=1S/C21H28N4O7/c1-5-9-19(26)21(7-3,20(27)32-8-4)13-12-15(6-2)22-23-17-11-10-16(24(28)29)14-18(17)25(30)31/h10-14,23H,5-9H2,1-4H3
BHSZAEMOSBNEKQ-UHFFFAOYSA-N
CCCC(=O)C(CC)(C=CC(CC)=NNC1=C(C=C(C=C1)[N](=O)=O)[N](=O)=O)C(=O)OCC
C21H28N4O7
null
null
ethyl 2-butanoyl-5-[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]-2-ethylhept-3-enoate
null
null
null
InChI=1S/C86H91Cl2N9O25/c1-38-76(106)85(3,90)33-62(115-38)120-73-46-21-24-57(52(88)27-46)118-59-29-47-28-58(74(59)122-84-75(72(105)71(104)60(37-98)119-84)121-63-34-86(4,77(107)39(2)116-63)92-36-41-15-17-43(18-16-41)42-13-9-6-10-14-42)117-56-23-20-45(26-51(56)87)70(103)68(91-35-40-11-7-5-8-12-40)81(111)93-53(32-61(89)10...
BHTCOMLUEHZTRZ-ZBHTXUMBSA-N
[H][C@]12NC(=O)[C@]([H])(NC(=O)[C@]3([H])NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NCC4=CC=CC=C4)[C@H](O)C4=CC=C(OC5=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6C[C@](C)(NCC7=CC=C(C=C7)C7=CC=CC=C7)[C@@H](O)[C@H](C)O6)C(OC6=CC=C(C=C6Cl)[C@H]1O[C@H]1C[C@](C)(N)[C@@H](O)[C@H](C)O1)=CC3=C5)C(Cl)=C4)C1=CC=C(O)C(=C1)C1=C(O)C=C(O...
C86H91Cl2N9O25
[H]C12NC(=O)C([H])(NC(=O)C3([H])NC(=O)C(CC(N)=O)NC(=O)C(NCC4=CC=CC=C4)C(O)C4=CC=C(OC5=C(OC6OC(CO)C(O)C(O)C6OC6CC(C)(NCC7=CC=C(C=C7)C7=CC=CC=C7)C(O)C(C)O6)C(OC6=CC=C(C=C6Cl)C1OC1CC(C)(N)C(O)C(C)O1)=CC3=C5)C(Cl)=C4)C1=CC=C(O)C(=C1)C1=C(O)C=C(O)C=C1C(NC2=O)C(O)=O
null
(1S,2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-19-(benzylamino)-48-{[(2S,3R,4S,5S,6R)-3-{[(2S,4S,5R,6S)-4-[({[1,1'-biphenyl]-4-yl}methyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-(carbamoylmethyl)-47,49-dichloro-18,32,35,...
null
null
null