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chemical-structure

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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/C16H16BrN3O2/c1-9-6-11(8-19-14(9)17)20-12-5-4-10(18)7-13(12)22-16(2,3)15(20)21/h4-8H,18H2,1-3H3
BIIALOWELJKIBL-UHFFFAOYSA-N
CC1=CC(=CN=C1Br)N1C2=CC=C(N)C=C2OC(C)(C)C1=O
C16H16BrN3O2
null
null
7-amino-4-(6-bromo-5-methylpyridin-3-yl)-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
null
null
null
InChI=1S/C20H18Cl4O6/c1-11(29-19(25)9-27-17-5-3-13(21)7-15(17)23)12(2)30-20(26)10-28-18-6-4-14(22)8-16(18)24/h3-8,11-12H,9-10H2,1-2H3
BIIAUVXPYXCRRY-UHFFFAOYSA-N
CC(OC(=O)COC1=C(Cl)C=C(Cl)C=C1)C(C)OC(=O)COC1=C(Cl)C=C(Cl)C=C1
C20H18Cl4O6
null
null
3-{[2-(2,4-dichlorophenoxy)acetyl]oxy}butan-2-yl 2-(2,4-dichlorophenoxy)acetate
null
null
null
InChI=1S/C9H10N4O/c1-13-5-6(2-3-9(13)14)7-4-8(10)12-11-7/h2-5H,1H3,(H3,10,11,12)
BIIAZQXHOCGFBV-UHFFFAOYSA-N
CN1C=C(C=CC1=O)C2=CC(=NN2)N
C9H10N4O
CN1C=C(C=CC1=O)C2=CC(=NN2)N
5-(3-amino-1H-pyrazol-5-yl)-1-methylpyridin-2-one
5-(5-amino-1H-pyrazol-3-yl)-1-methyl-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C15H20/c1-2-3-4-12-5-7-14(8-6-12)15-9-13(10-15)11-15/h5-8,13H,2-4,9-11H2,1H3
BIIBVFSBNJWBCE-UHFFFAOYSA-N
CCCCC1=CC=C(C=C1)C23CC(C2)C3
C15H20
CCCCC1=CC=C(C=C1)C23CC(C2)C3
1-(4-butylphenyl)bicyclo[1.1.1]pentane
1-(4-butylphenyl)bicyclo[1.1.1]pentane
{"alternativeParents":["CHEMONTID:0004477","CHEMONTID:0004149","CHEMONTID:0004475"],"directParent":"CHEMONTID:0002279","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic compounds","substituents":["Monocyclic benzene moiety","Aromatic hydrocarbon","Polycyclic hydrocarbon"...
null
null
InChI=1S/C21H14Cl2F4N4O3S2/c1-30-20(32)31(29-28-30)16-5-3-4-13(22)11(16)8-33-17-7-15(24)10(6-14(17)23)12-9-36-19(18(12)35-2)34-21(25,26)27/h3-7,9H,8H2,1-2H3
BIIDLJWRSOEWGC-UHFFFAOYSA-N
CSC1=C(OC(F)(F)F)SC=C1C1=C(F)C=C(OCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)C(Cl)=C1
C21H14Cl2F4N4O3S2
null
null
1-[3-chloro-2-({2-chloro-5-fluoro-4-[4-(methylsulfanyl)-5-(trifluoromethoxy)thiophen-3-yl]phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H29BrFNS2/c1-4-18(2)8-7-9-19(3)29-24(27-23-11-6-5-10-22(23)26)16-17-28-21-14-12-20(25)13-15-21/h5-6,10-19H,4,7-9H2,1-3H3/b17-16+,27-24?
BIIKRKDFTBUHIF-OOKKMLTRSA-N
CCC(C)CCCC(C)SC(\C=C\SC1=CC=C(Br)C=C1)=NC1=C(F)C=CC=C1
C24H29BrFNS2
null
null
(2E)-3-[(4-bromophenyl)sulfanyl]-N-(2-fluorophenyl)-1-[(6-methyloctan-2-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C20H18ClFN6O4/c21-14-6-11(8-23)5-12(7-14)16-15(17(22)32-27-16)18(29)26-20-24-9-13(10-25-20)19(30)28-1-3-31-4-2-28/h5-7,9-10H,1-4,8,23H2,(H,24,25,26,29)
BIILWVAJMDTUDO-UHFFFAOYSA-N
NCC1=CC(Cl)=CC(=C1)C1=NOC(F)=C1C(=O)NC1=NC=C(C=N1)C(=O)N1CCOCC1
C20H18ClFN6O4
null
null
3-[3-(aminomethyl)-5-chlorophenyl]-5-fluoro-N-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-1,2-oxazole-4-carboxamide
null
null
null
InChI=1S/C27H39ClN2O3/c1-16-4-9-23(24(28)29-16)30-25(31)22-8-7-21-20-6-5-17-14-27(32,15-33-3)13-11-18(17)19(20)10-12-26(21,22)2/h4,9,17-22,32H,5-8,10-15H2,1-3H3,(H,30,31)/t17-,18+,19-,20-,21+,22-,26+,27-/m1/s1
BIIPIAZKVMZPIH-QIBPWSOXSA-N
[H][C@@]12CC[C@H](C(=O)NC3=C(Cl)N=C(C)C=C3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@@](O)(COC)CC[C@]12[H]
C27H39ClN2O3
[H]C12CCC(C(=O)NC3=C(Cl)N=C(C)C=C3)C1(C)CCC1([H])C2([H])CCC2([H])CC(O)(COC)CCC12[H]
null
(1S,3aS,3bR,5aR,7R,9aS,9bR,11aS)-N-(2-chloro-6-methylpyridin-3-yl)-7-hydroxy-7-(methoxymethyl)-11a-methyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-1-carboxamide
null
null
null
InChI=1S/C17H14ClF2N3O/c1-2-14(21)16-22-15-12(4-3-5-13(15)18)17(24)23(16)11-7-9(19)6-10(20)8-11/h3-8,14H,2,21H2,1H3/t14-/m0/s1
BIIROUFBZJTDOV-AWEZNQCLSA-N
CC[C@@H](C1=NC2=C(C=CC=C2Cl)C(=O)N1C3=CC(=CC(=C3)F)F)N
C17H14ClF2N3O
CCC(C1=NC2=C(C=CC=C2Cl)C(=O)N1C3=CC(=CC(=C3)F)F)N
2-[(1S)-1-aminopropyl]-8-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
2-[(1S)-1-aminopropyl]-8-chloro-3-(3,5-difluorophenyl)-3,4-dihydroquinazolin-4-one
{"alternativeParents":["CHEMONTID:0000291","CHEMONTID:0001100","CHEMONTID:0003899","CHEMONTID:0001031","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0001517","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:0004150"],"directParent":"...
{"jp":1,"us":2,"wo":1}
null
InChI=1S/C15H13F8IO3/c1-11(26,10(25)27-7-9-5-3-2-4-6-9)8-12(16,17)13(18,19)14(20,21)15(22,23)24/h2-6,26H,7-8H2,1H3
BIIUSQDLUZCATL-UHFFFAOYSA-N
CC(CC(C(C(C(F)(F)I)(F)F)(F)F)(F)F)(C(=O)OCC1=CC=CC=C1)O
C15H13F8IO3
CC(CC(C(C(C(F)(F)I)(F)F)(F)F)(F)F)(C(=O)OCC1=CC=CC=C1)O
benzyl 4,4,5,5,6,6,7,7-octafluoro-2-hydroxy-7-iodo-2-methylheptanoate
benzyl 4,4,5,5,6,6,7,7-octafluoro-2-hydroxy-7-iodo-2-methylheptanoate
null
null
null
InChI=1S/C24H22N8/c25-21-5-1-3-19(11-21)23-15-31(29-27-23)13-17-7-9-18(10-8-17)14-32-16-24(28-30-32)20-4-2-6-22(26)12-20/h1-12,15-16H,13-14,25-26H2
BIIUZIHCCDZCPN-UHFFFAOYSA-N
NC1=CC=CC(=C1)C1=CN(CC2=CC=C(CN3C=C(N=N3)C3=CC(N)=CC=C3)C=C2)N=N1
C24H22N8
null
null
3-{1-[(4-{[4-(3-aminophenyl)-1H-1,2,3-triazol-1-yl]methyl}phenyl)methyl]-1H-1,2,3-triazol-4-yl}aniline
null
null
null
InChI=1S/C33H33N2.2C23H17N2.Ir/c1-21(2)32-16-10-11-17-33(32,22(3)4)29-20-34-31-26-15-9-8-14-25(26)27-18-24(23-12-6-5-7-13-23)19-28(32)30(27)35(29)31;2*1-15-6-5-7-16(2)23(15)17-10-11-19-20(14-17)18-8-3-4-9-21(18)25-22(19)12-13-24-25;/h5-9,12-14,18-22H,10-11,16-17H2,1-4H3;2*3-8,10-14H,1-2H3;/q3*-1;+3
BIIXJNRJOCZQQE-UHFFFAOYSA-N
C1=CC=[C-]2[Ir+3]345([N]6=CC=C7N6C2=C1C1=CC(=CC=C71)C1=C(C)C=CC=C1C)[N]1=CC=C2N1C1=C(C=CC=[C-]31)C1=CC(=CC=C21)C1=C(C)C=CC=C1C.C1=CC=[C-]4C2=C1C1=CC(=CC3=C1N1C(C4(C3(C(C)C)CCCC4)C(C)C)=C[N]5=C21)C1=CC=CC=C1
C79H67IrN6
null
null
null
null
null
null
InChI=1S/C18H28N4O5/c1-4-5-6-7-8-9-18(12(23)19-15(26)20-13(18)24)10-11-22-14(25)17(2,3)21-16(22)27/h4-11H2,1-3H3,(H,21,27)(H2,19,20,23,24,26)
BIIYUMUQZFSRBD-UHFFFAOYSA-N
CCCCCCCC1(CCN2C(=O)NC(C)(C)C2=O)C(=O)NC(=O)NC1=O
C18H28N4O5
null
null
5-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]-5-heptyl-1,3-diazinane-2,4,6-trione
null
null
null
InChI=1S/C19H16F3N3O4/c1-11(9-27-5-4-23)6-19(22)16-13(10-28-17(19)26)14(21)2-3-15(16)29-18-24-7-12(20)8-25-18/h2-3,7-8,11H,5-6,9-10H2,1H3
BIJANHZPFPPGKC-UHFFFAOYSA-N
CC(COCC#N)CC1(F)C(=O)OCC2=C(F)C=CC(OC3=NC=C(F)C=N3)=C12
C19H16F3N3O4
null
null
2-(3-{4,8-difluoro-5-[(5-fluoropyrimidin-2-yl)oxy]-3-oxo-3,4-dihydro-1H-2-benzopyran-4-yl}-2-methylpropoxy)acetonitrile
null
null
null
InChI=1S/C10H11NO6/c12-5-7(13)6-17-10(14)8-3-1-2-4-9(8)11(15)16/h1-4,7,12-13H,5-6H2
BIJAVZOBLYUMDO-UHFFFAOYSA-N
OCC(O)COC(=O)C1=C(C=CC=C1)[N](=O)=O
C10H11NO6
OCC(O)COC(=O)C1=C(C=CC=C1)N(=O)=O
null
2,3-dihydroxypropyl 2-nitrobenzoate
null
null
null
InChI=1S/C22H44N6O7/c1-10-6-14(27)19(30)22(32-10)35-18-8-17(34-21-12(25)3-2-11(9-24)33-21)13(26)7-15(18)28-20(31)16(29)4-5-23/h10-19,21-22,29-30H,2-9,23-27H2,1H3,(H,28,31)
BIJDNCVNFURKGS-UHFFFAOYSA-N
CC1CC(N)C(O)C(OC2CC(OC3OC(CN)CCC3N)C(N)CC2NC(=O)C(O)CCN)O1
C22H44N6O7
null
null
4-amino-N-{5-amino-2-[(4-amino-3-hydroxy-6-methyloxan-2-yl)oxy]-4-{[3-amino-6-(aminomethyl)oxan-2-yl]oxy}cyclohexyl}-2-hydroxybutanamide
null
null
null
InChI=1S/C28H35F3N2O3/c1-10-19-20(17-13-15(3)12-16(4)18(17)14-27(19,8)9)21-22(36-25(35)26(5,6)7)23(28(29,30)31)32-33(11-2)24(21)34/h12-13H,10-11,14H2,1-9H3
BIJJWYSBKISREM-UHFFFAOYSA-N
CCN1N=C(C(OC(=O)C(C)(C)C)=C(C1=O)C1=C(CC)C(C)(C)CC2=C(C)C=C(C)C=C12)C(F)(F)F
C28H35F3N2O3
null
null
1-ethyl-5-(2-ethyl-3,3,5,7-tetramethyl-3,4-dihydronaphthalen-1-yl)-6-oxo-3-(trifluoromethyl)-1,6-dihydropyridazin-4-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C21H22F6N4O3/c1-11-16(12(2)34-30-11)10-31-6-5-14(9-31)29-18(32)8-28-19(33)15-7-13(20(22,23)24)3-4-17(15)21(25,26)27/h3-4,7,14H,5-6,8-10H2,1-2H3,(H,28,33)(H,29,32)/t14-/m1/s1
BIJKWYSOZWOXHK-CQSZACIVSA-N
CC1=C(CN2CC[C@H](C2)NC(=O)CNC(=O)C2=C(C=CC(=C2)C(F)(F)F)C(F)(F)F)C(C)=NO1
C21H22F6N4O3
null
null
2-{[2,5-bis(trifluoromethyl)phenyl]formamido}-N-[(3R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-yl]acetamide
null
null
null
InChI=1S/C24H33NO4Si.K/c1-5-18(16-17-21(26)22(25)23(27)28)29-30(24(2,3)4,19-12-8-6-9-13-19)20-14-10-7-11-15-20;/h5-15,18,21-22,26H,1,16-17,25H2,2-4H3,(H,27,28);/t18-,21+,22+;/m1./s1
BIJLNDVXSQLHCU-IOYWDZNNSA-N
[K].CC(C)(C)[Si](O[C@@H](CC[C@H](O)[C@H](N)C(O)=O)C=C)(C1=CC=CC=C1)C1=CC=CC=C1
C24H33KNO4Si
null
null
(2S,3S,6S)-2-amino-6-[(tert-butyldiphenylsilyl)oxy]-3-hydroxyoct-7-enoic acid potassium
null
null
null
InChI=1S/C15H11F5N2O2S/c1-9(11-5-6-21-8-12(11)25(2,23)24)10-3-4-13(22-7-10)14(16,17)15(18,19)20/h3-8H,1H2,2H3
BIJPGKPLAVYFOW-UHFFFAOYSA-N
C[S](=O)(=O)C1=CN=CC=C1C(=C)C1=CN=C(C=C1)C(F)(F)C(F)(F)F
C15H11F5N2O2S
null
null
3-methanesulfonyl-4-{1-[6-(1,1,2,2,2-pentafluoroethyl)pyridin-3-yl]ethenyl}pyridine
null
null
null
InChI=1S/C18H19NO4/c1-13-5-6-17(23-12-14-4-3-7-19-10-14)9-15(13)8-16(11-20)18(21)22-2/h3-7,9-11,20H,8,12H2,1-2H3
BIJVVZRIHFWVIK-UHFFFAOYSA-N
COC(=O)C(CC1=C(C)C=CC(OCC2=CN=CC=C2)=C1)=CO
C18H19NO4
null
null
methyl 3-hydroxy-2-({2-methyl-5-[(pyridin-3-yl)methoxy]phenyl}methyl)prop-2-enoate
null
null
null
InChI=1S/C20H22Cl2F3N7O2/c1-31(2)18-29-16(26)15-17(30-18)32(10-28-15)7-3-4-8-34-19(33)27-9-11-12(20(23,24)25)5-6-13(21)14(11)22/h5-6,10H,3-4,7-9H2,1-2H3,(H,27,33)(H2,26,29,30)
BIJXLRRZDRZNPS-UHFFFAOYSA-N
CN(C)C1=NC(=C2C(=N1)N(C=N2)CCCCOC(=O)NCC3=C(C=CC(=C3Cl)Cl)C(F)(F)F)N
C20H22Cl2F3N7O2
CN(C)C1=NC(=C2C(=N1)N(C=N2)CCCCOC(=O)NCC3=C(C=CC(=C3Cl)Cl)C(F)(F)F)N
4-[6-amino-2-(dimethylamino)purin-9-yl]butyl N-[[2,3-dichloro-6-(trifluoromethyl)phenyl]methyl]carbamate
4-[6-amino-2-(dimethylamino)-9H-purin-9-yl]butyl N-{[2,3-dichloro-6-(trifluoromethyl)phenyl]methyl}carbamate
null
null
null
InChI=1S/C21H22F3NO6/c1-30-6-7-31-10-13(26)9-16-14(21(22,23)24)4-5-15(25-16)20(29)17-18(27)11-2-3-12(8-11)19(17)28/h4-5,11-12,27H,2-3,6-10H2,1H3
BIJXRXWNIBXALF-UHFFFAOYSA-N
COCCOCC(=O)CC1=NC(=CC=C1C(F)(F)F)C(=O)C1=C(O)C2CCC(C2)C1=O
C21H22F3NO6
null
null
4-hydroxy-3-{6-[3-(2-methoxyethoxy)-2-oxopropyl]-5-(trifluoromethyl)pyridine-2-carbonyl}bicyclo[3.2.1]oct-3-en-2-one
null
null
null
InChI=1S/C22H22Cl2FN3O4/c1-5-31-17-8-6-7-16(26-22(29)30-4)14(17)11-32-18-9-12(2)13(10-15(18)25)20-19(23)21(24)28(3)27-20/h6-10H,5,11H2,1-4H3,(H,26,29)
BIJYAQVPRKJQIM-UHFFFAOYSA-N
CCOC1=CC=CC(NC(=O)OC)=C1COC1=CC(C)=C(C=C1F)C1=NN(C)C(Cl)=C1Cl
C22H22Cl2FN3O4
null
null
methyl N-(2-{[4-(4,5-dichloro-1-methyl-1H-pyrazol-3-yl)-2-fluoro-5-methylphenoxy]methyl}-3-ethoxyphenyl)carbamate
null
null
null
InChI=1S/C24H21ClN4O4/c1-3-33-21(30)13-16-7-8-18(19(25)12-16)22-23(31)28-11-5-4-6-20(28)29(24(22)32)14-17-9-10-26-15(2)27-17/h4-12H,3,13-14H2,1-2H3
BIJYWAGJNBFAHC-UHFFFAOYSA-N
CCOC(=O)CC1=CC(Cl)=C(C=C1)[C-]1C(=O)N2C=CC=CC2=[N+](CC2=NC(C)=NC=C2)C1=O
C24H21ClN4O4
null
null
3-[2-chloro-4-(2-ethoxy-2-oxoethyl)phenyl]-1-[(2-methylpyrimidin-4-yl)methyl]-2,4-dioxo-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide
null
null
null
InChI=1S/C22H23NO/c1-21(23,19-13-7-3-8-14-19)22(24,20-15-9-4-10-16-20)17-18-11-5-2-6-12-18/h2-16,24H,17,23H2,1H3/t21-,22+/m1/s1
BIKBIBLLBHSPQG-MMYMAHBISA-N
C[C@@](N)(C1=CC=CC=C1)[C@](O)(CC1=CC=CC=C1)C1=CC=CC=C1
C22H23NO
null
null
(2S,3R)-3-amino-1,2,3-triphenylbutan-2-ol
null
null
null
InChI=1S/C16H15N3OS/c1-10-7-11(2)15-14(8-10)21-16(18-15)19-17-9-12-5-3-4-6-13(12)20/h3-9,20H,1-2H3,(H,18,19)
BIKBUPFLROCWSV-UHFFFAOYSA-N
CC1=CC(C)=C2N=C(NN=CC3=C(O)C=CC=C3)SC2=C1
C16H15N3OS
null
null
2-{[2-(4,6-dimethyl-1,3-benzothiazol-2-yl)hydrazin-1-ylidene]methyl}phenol
null
null
null
InChI=1S/C19H24F2N6O/c1-25-9-14(10-25)27-8-12(7-22-27)16-15-3-2-5-19(20,21)17(15)24-18(23-16)26-6-4-13(26)11-28/h7-8,13-14,28H,2-6,9-11H2,1H3
BIKBYNUBXCGMSG-UHFFFAOYSA-N
CN1CC(C1)N1C=C(C=N1)C1=C2CCCC(F)(F)C2=NC(=N1)N1CCC1CO
C19H24F2N6O
null
null
(1-{8,8-difluoro-4-[1-(1-methylazetidin-3-yl)-1H-pyrazol-4-yl]-5,6,7,8-tetrahydroquinazolin-2-yl}azetidin-2-yl)methanol
null
null
null
InChI=1S/C17H15ClFN3O3/c1-24-4-5-25-10-2-3-11-14(6-10)20-9-21-17(11)22-15-8-16(23)12(18)7-13(15)19/h2-3,6-9,23H,4-5H2,1H3,(H,20,21,22)
BIKCGYWZXMEPEQ-UHFFFAOYSA-N
COCCOC1=CC2=C(C=C1)C(NC1=C(F)C=C(Cl)C(O)=C1)=NC=N2
C17H15ClFN3O3
COCCOc1ccc2c(Nc3cc(O)c(Cl)cc3F)ncnc2c1
2-chloro-4-fluoro-5-[[7-(2-methoxyethoxy)quinazolin-4-yl]amino]phenol
2-chloro-4-fluoro-5-{[7-(2-methoxyethoxy)quinazolin-4-yl]amino}phenol
{"alternativeParents":["CHEMONTID:0004655","CHEMONTID:0002341","CHEMONTID:0002775","CHEMONTID:0002771","CHEMONTID:0000284","CHEMONTID:0004646","CHEMONTID:0000128","CHEMONTID:0001262","CHEMONTID:0001100","CHEMONTID:0001099","CHEMONTID:0003886","CHEMONTID:0001030","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:000116...
null
null
InChI=1S/C18H17FN4O4/c1-22-18(26)13(9-20-22)16(24)15-14(19)12(17(25)23(2)21-15)8-10-5-4-6-11(7-10)27-3/h4-7,9,26H,8H2,1-3H3
BIKGAZPQBNSVDZ-UHFFFAOYSA-N
COC1=CC=CC(CC2=C(F)C(=NN(C)C2=O)C(=O)C2=C(O)N(C)N=C2)=C1
C18H17FN4O4
null
null
5-fluoro-6-(5-hydroxy-1-methyl-1H-pyrazole-4-carbonyl)-4-[(3-methoxyphenyl)methyl]-2-methyl-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C16H10ClF4N3O6S2/c17-10-2-1-5-22-13(10)14(25)24-8-31(27,28)7-23(15(24)26)12-4-3-9(6-11(12)18)32(29,30)16(19,20)21/h1-6H,7-8H2
BIKGFPYERZMVIG-UHFFFAOYSA-N
FC1=C(C=CC(=C1)[S](=O)(=O)C(F)(F)F)N1C[S](=O)(=O)CN(C(=O)C2=C(Cl)C=CC=N2)C1=O
C16H10ClF4N3O6S2
null
null
3-(3-chloropyridine-2-carbonyl)-5-(2-fluoro-4-trifluoromethanesulfonylphenyl)-1λ⁶,3,5-thiadiazinane-1,1,4-trione
null
null
null
InChI=1S/C21H22Cl2N4O5/c1-12(2)31-15-6-8-18(17(23)10-15)24-20(28)32-14-5-7-16(22)13(9-14)11-27-19(30-4)25-26(3)21(27)29/h5-10,12H,11H2,1-4H3,(H,24,28)
BIKLMQSKSSCLJA-UHFFFAOYSA-N
COC1=NN(C)C(=O)N1CC1=CC(OC(=O)NC2=C(Cl)C=C(OC(C)C)C=C2)=CC=C1Cl
C21H22Cl2N4O5
null
null
4-chloro-3-[(3-methoxy-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)methyl]phenyl N-[2-chloro-4-(propan-2-yloxy)phenyl]carbamate
null
null
null
InChI=1S/2C12H22O11.H2O/c2*13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12;/h2*1,4-12,14-21H,2-3H2;1H2/t2*4-,5+,6+,7+,8-,9-,10+,11+,12-;/m00./s1
BIKQXUQFWZAMIH-FMRPFGTLSA-N
OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O.OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O.O
C24H46O23
null
null
bis((2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanal) hydrate
null
null
null
InChI=1S/C57H41N3O/c1-3-12-35(13-4-1)54-58-55(36-14-5-2-6-15-36)60-56(59-54)45-21-11-20-44-47-31-40(22-23-50(47)61-53(44)45)46-30-39-18-9-10-19-43(39)51-48-29-37-16-7-8-17-38(37)32-49(48)57(52(46)51)41-25-33-24-34(27-41)28-42(57)26-33/h1-23,29-34,41-42H,24-28H2
BIKVMFULYASPFD-UHFFFAOYSA-N
C1C2CC3CC1CC(C2)C34C5=CC6=CC=CC=C6C=C5C7=C4C(=CC8=CC=CC=C87)C9=CC1=C(C=C9)OC2=C1C=CC=C2C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1
C57H41N3O
C1C2CC3CC1CC(C2)C34C5=CC6=CC=CC=C6C=C5C7=C4C(=CC8=CC=CC=C87)C9=CC1=C(C=C9)OC2=C1C=CC=C2C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1
2,4-diphenyl-6-(8-spiro[adamantane-2,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-10'-yldibenzofuran-4-yl)-1,3,5-triazine
2,4-diphenyl-6-(12-{spiro[adamantane-2,12'-pentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosane]-1'(21'),2',4',6',8',10',13',15',17',19'-decaen-10'-yl}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl)-1,3,5-triazine
null
null
null
InChI=1S/C14H17NO2/c1-14(2,3)13(17)15-12(16)10-9-11-7-5-4-6-8-11/h4-10H,1-3H3,(H,15,16,17)/b10-9+
BIKVQJUYCWVWLL-MDZDMXLPSA-N
CC(C)(C)C(=O)NC(=O)\C=C\C1=CC=CC=C1
C14H17NO2
CC(C)(C)C(=O)NC(=O)C=CC1=CC=CC=C1
2,2-dimethyl-N-[(E)-3-phenylprop-2-enoyl]propanamide
(2E)-N-(2,2-dimethylpropanoyl)-3-phenylprop-2-enamide
{"alternativeParents":["CHEMONTID:0000037","CHEMONTID:0001659","CHEMONTID:0003033","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000476","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","substituen...
null
null
InChI=1S/C20H20N2O2/c1-24-20(23)14-9-10-15-17(12-14)22-19(16-8-4-5-11-21-16)18(15)13-6-2-3-7-13/h4-5,8-13,22H,2-3,6-7H2,1H3
BIKXRNBVXLCHEB-UHFFFAOYSA-N
COC(=O)C1=CC2=C(C=C1)C(=C(N2)C3=CC=CC=N3)C4CCCC4
C20H20N2O2
COC(=O)C1=CC2=C(C=C1)C(=C(N2)C3=CC=CC=N3)C4CCCC4
methyl 3-cyclopentyl-2-pyridin-2-yl-1H-indole-6-carboxylate
methyl 3-cyclopentyl-2-(pyridin-2-yl)-1H-indole-6-carboxylate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004196","CHEMONTID:0002257","CHEMONTID:0000089","CHEMONTID:0002448","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Indolecarboxylic acid","3-alkylindol...
{"tw":1,"wo":1,"cn":1,"ep":2,"ca":1,"us":2}
null
InChI=1S/C25H27ClN4O4S/c1-6-32-17-11-24(35-14-17)18-10-16(4)23(12-20(18)26)33-13-19-21(30-25(31)29(5)27-28-30)8-7-9-22(19)34-15(2)3/h7-12,14-15H,6,13H2,1-5H3
BILDZMZUYKRBPV-UHFFFAOYSA-N
CCOC1=CSC(=C1)C1=CC(C)=C(OCC2=C(C=CC=C2OC(C)C)N2N=NN(C)C2=O)C=C1Cl
C25H27ClN4O4S
null
null
1-(2-{[5-chloro-4-(4-ethoxythiophen-2-yl)-2-methylphenoxy]methyl}-3-(propan-2-yloxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C36H21N9/c1-7-40-19-34-25(1)28-16-37-10-4-31(28)43(34)22-13-23(44-32-5-11-38-17-29(32)26-2-8-41-20-35(26)44)15-24(14-22)45-33-6-12-39-18-30(33)27-3-9-42-21-36(27)45/h1-21H
BILGJYNKQLVJBB-UHFFFAOYSA-N
C1=NC=C2C(=C1)N(C1=CN=CC=C21)C1=CC(=CC(=C1)N1C2=CC=NC=C2C2=CC=NC=C12)N1C2=CC=NC=C2C2=CC=NC=C12
C36H21N9
null
null
8-[3,5-bis({4,8,11-triazatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-8-yl})phenyl]-4,8,11-triazatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
null
null
null
InChI=1S/C13H9F5O2/c14-12(15,13(16,17)18)11(8-10(19)6-7-20-11)9-4-2-1-3-5-9/h1-7H,8H2
BILIHPCKRMPEEE-UHFFFAOYSA-N
FC(F)(F)C(F)(F)C1(CC(=O)C=CO1)C1=CC=CC=C1
C13H9F5O2
C1C(=O)C=COC1(C2=CC=CC=C2)C(C(F)(F)F)(F)F
2-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-3H-pyran-4-one
2-(1,1,2,2,2-pentafluoroethyl)-2-phenyl-3,4-dihydro-2H-pyran-4-one
null
null
null
InChI=1S/2C40H33N2.C10H9N2.Ir/c2*1-26(2)30-24-25-32-31-22-14-15-23-33(31)38-41-35(27-16-8-5-9-17-27)37-40(28-18-10-6-11-19-28,29-20-12-7-13-21-29)39(3,4)34(30)36(32)42(37)38;1-11-7-8-12(9-11)10-5-3-2-4-6-10;/h2*5-22,24-26H,1-4H3;2-5,7-8H,1H3;/q2*-1;-3;+5
BILJFULLEKMDBR-UHFFFAOYSA-N
C12=CC=C(C3=C1N1C4=[N]([Ir+5]56(=[C--]7N(C)C=CN7C7=CC=CC=[C-]57)([C-]5=CC=CC2=C45)[C-]2=CC=CC4=C2C2=[N]6C(=C5C(C(C6=C(C4=CC=C6C(C)C)N25)(C)C)(C2=CC=CC=C2)C2=CC=CC=C2)C2=CC=CC=C2)C(=C1C(C3(C)C)(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C(C)C
C90H75IrN6
null
null
null
null
null
null
InChI=1S/C18H13ClF3N3O5/c1-28-14-6-5-13(16(23-14)30-18(20,21)22)25-8-7-15(24-25)29-9-11-10(17(26)27)3-2-4-12(11)19/h2-8H,9H2,1H3,(H,26,27)
BILJMCHFCGLOBJ-UHFFFAOYSA-N
COC1=NC(OC(F)(F)F)=C(C=C1)N1C=CC(OCC2=C(C=CC=C2Cl)C(O)=O)=N1
C18H13ClF3N3O5
null
null
3-chloro-2-[({1-[6-methoxy-2-(trifluoromethoxy)pyridin-3-yl]-1H-pyrazol-3-yl}oxy)methyl]benzoic acid
null
null
null
InChI=1S/C20H15N6O5.ClH/c1-31-19-5-3-2-4-18(19)24-22-20(14-6-8-16(9-7-14)25(27)28)21-23(24)15-10-12-17(13-11-15)26(29)30;/h2-13H,1H3;1H/q+1;/p-1
BILMKILQYIOJSH-UHFFFAOYSA-M
[Cl-].COC1=C(C=CC=C1)[N+]1=NC(=NN1C1=CC=C(C=C1)[N](=O)=O)C1=CC=C(C=C1)[N](=O)=O
C20H15ClN6O5
null
null
2-(2-methoxyphenyl)-3,5-bis(4-nitrophenyl)-3H-1,2λ⁵,3,4-tetrazol-2-ylium chloride
null
null
null
InChI=1S/C29H28F2N6O5/c1-29(2,3)42-28(40)36(13-17-4-5-17)23-12-19(10-11-32-23)27-34-22(16-41-27)26(39)33-21-14-37(35-24(21)25(30)31)20-8-6-18(15-38)7-9-20/h6-12,14-17,25H,4-5,13H2,1-3H3,(H,33,39)
BILOGOMGXGQBBS-UHFFFAOYSA-N
CC(C)(C)OC(=O)N(CC1CC1)C2=NC=CC(=C2)C3=NC(=CO3)C(=O)NC4=CN(N=C4C(F)F)C5=CC=C(C=C5)C=O
C29H28F2N6O5
CC(C)(C)OC(=O)N(CC1CC1)C2=NC=CC(=C2)C3=NC(=CO3)C(=O)NC4=CN(N=C4C(F)F)C5=CC=C(C=C5)C=O
tert-butyl N-(cyclopropylmethyl)-N-[4-[4-[[3-(difluoromethyl)-1-(4-formylphenyl)pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]carbamate
tert-butyl N-(cyclopropylmethyl)-N-[4-(4-{[3-(difluoromethyl)-1-(4-formylphenyl)-1H-pyrazol-4-yl]carbamoyl}-1,3-oxazol-2-yl)pyridin-2-yl]carbamate
null
null
null
InChI=1S/C23H24ClF3N2O4S/c1-6-11-29-20(30)16(17(14(7-2)28-29)32-21(31)33-22(3,4)5)15-12-9-8-10-13(23(25,26)27)18(12)34-19(15)24/h8-10H,6-7,11H2,1-5H3
BILRVLABBITMPC-UHFFFAOYSA-N
CCCN1N=C(CC)C(OC(=O)OC(C)(C)C)=C(C2=C(Cl)SC3=C(C=CC=C23)C(F)(F)F)C1=O
C23H24ClF3N2O4S
null
null
tert-butyl 5-[2-chloro-7-(trifluoromethyl)-1-benzothiophen-3-yl]-3-ethyl-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl carbonate
null
null
null
InChI=1S/C13H20FNO3/c1-9(15)6-10-7-11(16-2)13(18-5-4-14)12(8-10)17-3/h7-9H,4-6,15H2,1-3H3
BILSAOCOBOYWEO-UHFFFAOYSA-N
CC(CC1=CC(=C(C(=C1)OC)OCCF)OC)N
C13H20FNO3
CC(CC1=CC(=C(C(=C1)OC)OCCF)OC)N
1-[4-(2-fluoroethoxy)-3,5-dimethoxyphenyl]propan-2-amine
1-[4-(2-fluoroethoxy)-3,5-dimethoxyphenyl]propan-2-amine
{"alternativeParents":["CHEMONTID:0004111","CHEMONTID:0002811","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0003899","CHEMONTID:0000128","CHEMONTID:0001517","CHEMONTID:0000469","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0000188","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C49H37BN2/c1-32-30-33(2)49(34(3)31-32)50-42-18-8-12-22-47(42)52(48-23-13-9-19-43(48)50)46-29-28-37(38-14-4-5-15-39(38)46)35-24-26-36(27-25-35)51-44-20-10-6-16-40(44)41-17-7-11-21-45(41)51/h4-31H,1-3H3
BILTYAQQQQGXNU-UHFFFAOYSA-N
CC1=CC(C)=C(B2C3=CC=CC=C3N(C3=CC=CC=C23)C2=CC=C(C3=CC=C(C=C3)N3C4=CC=CC=C4C4=CC=CC=C34)C3=C2C=CC=C3)C(C)=C1
C49H37BN2
null
null
2-{4-[4-(9H-carbazol-9-yl)phenyl]naphthalen-1-yl}-9-(2,4,6-trimethylphenyl)-2-aza-9-boratricyclo[8.4.0.0³,⁸]tetradeca-1(14),3,5,7,10,12-hexaene
null
null
null
InChI=1S/C19H20F3NO5/c1-5-28-17(27)11-8-12(24)14(16(26)18(11,3)4)15(25)10-6-7-13(19(20,21)22)23-9(10)2/h6-7,11,26H,5,8H2,1-4H3
BILVCHNRIJWHGS-UHFFFAOYSA-N
CCOC(=O)C1CC(=O)C(C(=O)C2=C(C)N=C(C=C2)C(F)(F)F)=C(O)C1(C)C
C19H20F3NO5
null
null
ethyl 3-hydroxy-2,2-dimethyl-4-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-5-oxocyclohex-3-ene-1-carboxylate
null
null
null
InChI=1S/C24H28N2O4/c1-5-13-26-23(27)22(20(15-25-26)30-24(28)29-8-4)21-17(7-3)10-11-18-14-16(6-2)9-12-19(18)21/h9-12,14-15H,5-8,13H2,1-4H3
BILVOQKNZJHCKV-UHFFFAOYSA-N
CCCN1N=CC(OC(=O)OCC)=C(C1=O)C1=C(CC)C=CC2=C1C=CC(CC)=C2
C24H28N2O4
null
null
5-(2,6-diethylnaphthalen-1-yl)-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl ethyl carbonate
null
null
null
InChI=1S/C30H46O5/c1-6-7-8-27(33)35-21-13-15-29(3)20(17-21)18-25(31)28-23-11-10-22(19(2)9-12-26(32)34-5)30(23,4)16-14-24(28)29/h1,19-25,28,31H,7-18H2,2-5H3/t19-,20+,21-,22-,23+,24+,25-,28+,29+,30-/m1/s1
BILZDCYSTVEJRV-IRLXBZFASA-N
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCC#C)[C@H](C)CCC(=O)OC
C30H46O5
null
null
(1R,3aS,3bR,4R,5aR,7R,9aS,9bS,11aR)-4-hydroxy-1-[(2R)-5-methoxy-5-oxopentan-2-yl]-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl pent-4-ynoate
null
null
null
InChI=1S/C11H14O4S/c12-11(13)7-9-16(14,15)8-6-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,12,13)
BIMCURNESPFVMF-UHFFFAOYSA-N
C1=CC=C(C=C1)CCS(=O)(=O)CCC(=O)O
C11H14O4S
C1=CC=C(C=C1)CCS(=O)(=O)CCC(=O)O
3-(2-phenylethylsulfonyl)propanoic acid
3-(2-phenylethanesulfonyl)propanoic acid
null
{"ca":5,"ep":5,"no":1,"wo":3}
null
InChI=1S/C16H22N4O4/c1-15(2,3)24-14(22)20-8-6-16(9-20)13(21)18-11-10(23-4)5-7-17-12(11)19-16/h5,7H,6,8-9H2,1-4H3,(H,17,19)(H,18,21)
BIMJSFVNXDNPCN-UHFFFAOYSA-N
COC1=C2NC(=O)C3(CCN(C3)C(=O)OC(C)(C)C)NC2=NC=C1
C16H22N4O4
null
null
tert-butyl 8-methoxy-2-oxo-2,4-dihydro-1H-spiro[pyrido[2,3-b]pyrazine-3,3'-pyrrolidine]-1'-carboxylate
null
null
null
InChI=1S/C23H26O3/c1-6-13-9-12(4)10-14(7-2)17(13)19-21(24)18-16-11-15(8-3)23(5,26-16)20(18)22(19)25/h3,9-10,15-16,18,20,25H,6-7,11H2,1-2,4-5H3
BIMLRIWFUKXBSU-UHFFFAOYSA-N
CCC1=CC(C)=CC(CC)=C1C1=C(O)C2C(C3CC(C#C)C2(C)O3)C1=O
C23H26O3
null
null
4-(2,6-diethyl-4-methylphenyl)-8-ethynyl-5-hydroxy-7-methyl-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C12H17N3O4/c1-8-13-6-9(11(17)18-3)10(16)15(8)7-12(2)14-4-5-19-12/h6,14H,4-5,7H2,1-3H3
BIMMTTZDMAPMAX-UHFFFAOYSA-N
COC(=O)C1=CN=C(C)N(CC2(C)NCCO2)C1=O
C12H17N3O4
null
null
methyl 2-methyl-1-[(2-methyl-1,3-oxazolidin-2-yl)methyl]-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C26H30ClF4N5O/c1-13(2)17-9-6-15(19(14(3)4)22(17)36-18(24(28)29)10-11-32-36)12-35(16-7-8-16)26(37)20-21(25(30)31)33-34(5)23(20)27/h6,9-11,13-14,16,24-25H,7-8,12H2,1-5H3
BIMOVMHEKOGKNN-UHFFFAOYSA-N
CC(C)C1=CC=C(CN(C2CC2)C(=O)C2=C(Cl)N(C)N=C2C(F)F)C(C(C)C)=C1N1N=CC=C1C(F)F
C26H30ClF4N5O
null
null
5-chloro-N-cyclopropyl-3-(difluoromethyl)-N-({3-[5-(difluoromethyl)-1H-pyrazol-1-yl]-2,4-bis(propan-2-yl)phenyl}methyl)-1-methyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C11H22O3/c1-8-4-5-10(9(2)7-13-3)14-11(8)6-12/h8-12H,4-7H2,1-3H3/t8-,9+,10-,11-/m0/s1
BIMPFVHZGACJMN-BWVUIVQGSA-N
[H][C@]1(CC[C@H](C)[C@H](CO)O1)[C@H](C)COC
C11H22O3
[H]C1(CCC(C)C(CO)O1)C(C)COC
null
[(2R,3S,6S)-6-[(2R)-1-methoxypropan-2-yl]-3-methyloxan-2-yl]methanol
null
null
null
InChI=1S/C25H24N4O8/c1-34-20-9-16(19(29(32)33)10-21(20)35-2)13-37-25(31)28-18(24(30)36-3)8-15-12-27-23-17-7-5-4-6-14(17)11-26-22(15)23/h4-7,9-12,18,27H,8,13H2,1-3H3,(H,28,31)/t18-/m0/s1
BIMQUIIRTXIAEH-SFHVURJKSA-N
COC(=O)[C@H](CC1=CNC2=C1N=CC1=CC=CC=C21)NC(=O)OCC1=C(C=C(OC)C(OC)=C1)[N](=O)=O
C25H24N4O8
null
null
methyl (2S)-2-({[(4,5-dimethoxy-2-nitrophenyl)methoxy]carbonyl}amino)-3-{1H-pyrrolo[3,2-c]isoquinolin-3-yl}propanoate
null
null
null
InChI=1S/C13H14O2/c1-3-8-12(13(14)15-4-2)11-9-6-5-7-10-11/h3,5-10H,1,4H2,2H3/b12-8+
BIMRWGMIGFRYKC-XYOKQWHBSA-N
CCOC(=O)/C(=C/C=C)/C1=CC=CC=C1
C13H14O2
CCOC(=O)C(=CC=C)C1=CC=CC=C1
ethyl (2E)-2-phenylpenta-2,4-dienoate
ethyl (2E)-2-phenylpenta-2,4-dienoate
{"alternativeParents":["CHEMONTID:0000324","CHEMONTID:0003626","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000037","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0000037",...
null
null
InChI=1S/C10H8O2/c11-10(12)9-5-7-3-1-2-4-8(7)6-9/h1-5H,6H2,(H,11,12)/i10+1
BINGGEWUXWUXMJ-DETAZLGJSA-N
C1C2=CC=CC=C2C=C1[13C](=O)O
C10H8O2
C1C2=CC=CC=C2C=C1C(=O)O
1H-indene-2-carboxylic acid
1H-indene-2-carboxylic acid
{"alternativeParents":["CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000021","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic compounds","substituents":["Indene","Monocarboxylic acid or de...
null
null
InChI=1S/C15H30N2O2/c1-12(2)9-15(7-6-8-16-10-15)11-17-13(18)19-14(3,4)5/h12,16H,6-11H2,1-5H3,(H,17,18)
BINGIXKUSWBPNM-UHFFFAOYSA-N
CC(C)CC1(CNC(=O)OC(C)(C)C)CCCNC1
C15H30N2O2
null
null
tert-butyl N-{[3-(2-methylpropyl)piperidin-3-yl]methyl}carbamate
null
null
null
InChI=1S/C20H20N4O3/c1-26-17-9-14-16(10-18(17)27-2)23-20(25)24(19(14)21)8-7-12-11-22-15-6-4-3-5-13(12)15/h3-6,9-11,21-22H,7-8H2,1-2H3,(H,23,25)
BINKSYWLKMWKJU-UHFFFAOYSA-N
COC1=C(OC)C=C2C(=N)N(CCC3=CNC4=CC=CC=C34)C(=O)NC2=C1
C20H20N4O3
null
null
4-imino-3-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroquinazolin-2-one
null
null
null
InChI=1S/C14H10INO2/c15-12-5-1-10(2-6-12)9-16-13-7-3-11(4-8-13)14(17)18/h1-9H,(H,17,18)
BINMKFLKDOTSBD-UHFFFAOYSA-N
OC(=O)C1=CC=C(C=C1)N=CC1=CC=C(I)C=C1
C14H10INO2
null
null
4-{[(4-iodophenyl)methylidene]amino}benzoic acid
null
null
null
InChI=1S/C61H37NOS/c1-2-15-43-39(14-1)37-56(49-19-4-3-16-46(43)49)62(42-33-35-44-40(36-42)30-34-51-50-20-7-11-26-57(50)63-59(44)51)41-31-28-38(29-32-41)45-21-13-25-55-60(45)64-58-27-12-10-24-54(58)61(55)52-22-8-5-17-47(52)48-18-6-9-23-53(48)61/h1-37H
BINNVTSYSHPCFF-UHFFFAOYSA-N
C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)N(C4=CC=C(C=C4)C5=C6C(=CC=C5)C7(C8=CC=CC=C8C9=CC=CC=C97)C1=CC=CC=C1S6)C1=CC2=C(C=C1)C1=C(C=C2)C2=CC=CC=C2O1
C61H37NOS
C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)N(C4=CC=C(C=C4)C5=C6C(=CC=C5)C7(C8=CC=CC=C8C9=CC=CC=C97)C1=CC=CC=C1S6)C1=CC2=C(C=C1)C1=C(C=C2)C2=CC=CC=C2O1
N-phenanthren-9-yl-N-(4-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)naphtho[1,2-b][1]benzofuran-3-amine
N-(phenanthren-9-yl)-N-(4-{spiro[fluorene-9,9'-thioxanthen]-5'-yl}phenyl)-17-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaen-5-amine
null
null
null
InChI=1S/C16H12O3/c1-18-16(17)9-7-11-6-8-13-12-4-2-3-5-14(12)19-15(13)10-11/h2-10H,1H3/b9-7+
BINPZMJWHHPDSN-VQHVLOKHSA-N
COC(=O)\C=C\C1=CC=C2C(OC3=CC=CC=C23)=C1
C16H12O3
COC(=O)C=CC1=CC=C2C(OC3=CC=CC=C23)=C1
methyl (E)-3-dibenzofuran-3-ylprop-2-enoate
methyl (2E)-3-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}prop-2-enoate
null
null
null
InChI=1S/C19H23ClN4O4S/c1-5-24(19(25)26-4)16-10-8-7-9-14(16)11-28-22-13(3)17(23-27-6-2)15-12-29-18(20)21-15/h7-10,12H,5-6,11H2,1-4H3/b22-13+,23-17-
BINRBNNGGOMQPS-WMNOFMDASA-N
CCO\N=C(\C(\C)=N\OCC1=C(C=CC=C1)N(CC)C(=O)OC)/C1=CSC(Cl)=N1
C19H23ClN4O4S
null
null
methyl N-{2-[(3E,5E)-5-(2-chloro-1,3-thiazol-4-yl)-4-methyl-2,7-dioxa-3,6-diazanona-3,5-dien-1-yl]phenyl}-N-ethylcarbamate
null
null
null
InChI=1S/C20H22N2O2.ClH/c21-20(11-3-4-12-20)14-23-13-15-7-9-16(10-8-15)19-22-17-5-1-2-6-18(17)24-19;/h1-2,5-10H,3-4,11-14,21H2;1H
BINWFYPUACQICY-UHFFFAOYSA-N
C1CCC(C1)(COCC2=CC=C(C=C2)C3=NC4=CC=CC=C4O3)N.Cl
C20H23ClN2O2
C1CCC(C1)(COCC2=CC=C(C=C2)C3=NC4=CC=CC=C4O3)N.Cl
1-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxymethyl]cyclopentan-1-amine;hydrochloride
1-({[4-(1,3-benzoxazol-2-yl)phenyl]methoxy}methyl)cyclopentan-1-amine hydrochloride
{"alternativeParents":["CHEMONTID:0002542","CHEMONTID:0000302","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0000469","CHEMONTID:0003921","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004342","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
{"ep":1,"jp":1,"us":1,"wo":1}
null
InChI=1S/C23H23ClF3NS2/c24-18-10-9-17(15-20(18)26)28-22(30-13-11-16-5-2-1-3-6-16)12-14-29-21-8-4-7-19(25)23(21)27/h4,7-10,12,14-16H,1-3,5-6,11,13H2/b14-12+,28-22?
BINWIDQGLPGKJN-WXHQJCMCSA-N
FC1=CC=CC(S\C=C\C(SCCC2CCCCC2)=NC2=CC(F)=C(Cl)C=C2)=C1F
C23H23ClF3NS2
null
null
(2E)-N-(4-chloro-3-fluorophenyl)-1-[(2-cyclohexylethyl)sulfanyl]-3-[(2,3-difluorophenyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C15H15ClF2N2O3S/c1-23-15-8-10(2-4-12(15)16)19-6-7-20-24(21,22)11-3-5-13(17)14(18)9-11/h2-5,8-9,19-20H,6-7H2,1H3
BINXBQUBGMJPKV-UHFFFAOYSA-N
COC1=C(Cl)C=CC(NCCN[S](=O)(=O)C2=CC(F)=C(F)C=C2)=C1
C15H15ClF2N2O3S
null
null
N-{2-[(4-chloro-3-methoxyphenyl)amino]ethyl}-3,4-difluorobenzene-1-sulfonamide
null
null
null
InChI=1S/C20H23N2O2.ClH/c1-3-15-14-22(10-8-16(15)12-20(23)24-2)11-9-17-13-21-19-7-5-4-6-18(17)19;/h4-8,10,13-14,21H,3,9,11-12H2,1-2H3;1H/q+1;/p-1
BINXLCHWXXQWAH-UHFFFAOYSA-M
[Cl-].CCC1=C[N+](CCC2=CNC3=CC=CC=C23)=CC=C1CC(=O)OC
C20H23ClN2O2
CCC1=C(C=C[N+](=C1)CCC2=CNC3=CC=CC=C32)CC(=O)OC.[Cl-]
methyl 2-[3-ethyl-1-[2-(1H-indol-3-yl)ethyl]pyridin-1-ium-4-yl]acetate;chloride
3-ethyl-1-[2-(1H-indol-3-yl)ethyl]-4-(2-methoxy-2-oxoethyl)pyridin-1-ium chloride
{"alternativeparents":["CHEMONTID:0002257","CHEMONTID:0001764","CHEMONTID:0002448","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0003931","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0003609"],"class":"CHEMONTID:0000211","directp...
null
null
InChI=1S/C27H32ClN7O2/c1-33(2)13-5-8-25(36)30-21-6-4-7-23(18-21)37-26-24(28)19-29-27(32-26)31-20-9-11-22(12-10-20)35-16-14-34(3)15-17-35/h4-12,18-19H,13-17H2,1-3H3,(H,30,36)(H,29,31,32)
BIOANVJGRBAWBQ-UHFFFAOYSA-N
CN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C(C(=N3)OC4=CC=CC(=C4)NC(=O)C=CCN(C)C)Cl
C27H32ClN7O2
CN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C(C(=N3)OC4=CC=CC(=C4)NC(=O)C=CCN(C)C)Cl
N-[3-[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-4-(dimethylamino)but-2-enamide
N-{3-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)oxy]phenyl}-4-(dimethylamino)but-2-enamide
{"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0002463","CHEMONTID:0000285","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0003282","CHEMONTID:0003901","CHEMONTID:0000284","CHEMONTID:0001262","CHEMONTID:0003358","CHEMONTID:0001893","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:000166...
null
null
InChI=1S/C14H17NO/c1-13(2)11-6-4-5-7-14(11,3)8-10(9-15)12(13)16/h4-5,8,11H,6-7H2,1-3H3/t11-,14-/m1/s1
BIOHBFLRAASZGV-BXUZGUMPSA-N
[H][C@]12CC=CC[C@]1(C)C=C(C#N)C(=O)C2(C)C
C14H17NO
CC1(C2CC=CCC2(C=C(C1=O)C#N)C)C
(4aS,8aR)-4,4,8a-trimethyl-3-oxo-5,8-dihydro-4aH-naphthalene-2-carbonitrile
(4aS,8aR)-4,4,8a-trimethyl-3-oxo-3,4,4a,5,8,8a-hexahydronaphthalene-2-carbonitrile
null
null
null
InChI=1S/C19H17F4N7O2/c1-10(25-18(31)16-11(2)27-29(3)17(16)20)8-12-4-5-14(13(9-24)26-12)30-7-6-15(28-30)32-19(21,22)23/h4-7,10H,8H2,1-3H3,(H,25,31)
BIOPSBKHPQVHQO-UHFFFAOYSA-N
CC(CC1=NC(C#N)=C(C=C1)N1C=CC(OC(F)(F)F)=N1)NC(=O)C1=C(F)N(C)N=C1C
C19H17F4N7O2
null
null
N-(1-{6-cyano-5-[3-(trifluoromethoxy)-1H-pyrazol-1-yl]pyridin-2-yl}propan-2-yl)-5-fluoro-1,3-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C20H16Cl3NO4S/c1-3-11-4-10(2)13(19-15(22)5-12(21)6-16(19)23)7-14(11)20(24(27)28)17(25)8-29-9-18(20)26/h4-7H,3,8-9H2,1-2H3
BIOXKZVAVCIILL-UHFFFAOYSA-N
CCC1=C(C=C(C(C)=C1)C1=C(Cl)C=C(Cl)C=C1Cl)C1(C(=O)CSCC1=O)[N](=O)=O
C20H16Cl3NO4S
null
null
4-nitro-4-{2',4',6'-trichloro-4-ethyl-6-methyl-[1,1'-biphenyl]-3-yl}thiane-3,5-dione
null
null
null
InChI=1S/C20H22ClN3O3/c1-13-10-14(2)18(19(23-27-5)20(25)26-4)15(11-13)12-22-24(3)17-8-6-16(21)7-9-17/h6-12H,1-5H3/b22-12+,23-19+
BIOZQIUWDIXRQW-YXLIPSETSA-N
CO\N=C(\C(=O)OC)C1=C(\C=N\N(C)C2=CC=C(Cl)C=C2)C=C(C)C=C1C
C20H22ClN3O3
CON=C(C(=O)OC)C1=C(C=NN(C)C2=CC=C(Cl)C=C2)C=C(C)C=C1C
null
methyl (2E)-2-{2-[(1E)-[2-(4-chlorophenyl)-2-methylhydrazin-1-ylidene]methyl]-4,6-dimethylphenyl}-2-(methoxyimino)acetate
null
null
null
InChI=1S/C20H17BrClN5O3/c1-11-5-4-6-13(19(28)24-26-23)14(11)10-30-16-8-7-12(9-15(16)22)18-17(21)20(29-3)27(2)25-18/h4-9H,10H2,1-3H3
BIOZUHLQACAJHI-UHFFFAOYSA-N
COC1=C(Br)C(=NN1C)C1=CC(Cl)=C(OCC2=C(C=CC=C2C)C(=O)N=[N+]=[N-])C=C1
C20H17BrClN5O3
null
null
2-{[4-(4-bromo-5-methoxy-1-methyl-1H-pyrazol-3-yl)-2-chlorophenoxy]methyl}-3-methylbenzoyl azide
null
null
null
InChI=1S/C17H11N2O.2C15H17FNSi.Ir/c1-11-8-9-13-12-5-4-6-14(15-7-2-3-10-18-15)16(12)20-17(13)19-11;2*1-11-7-8-17-14(9-11)12-5-6-13(16)15(10-12)18(2,3)4;/h2-5,7-10H,1H3;2*6-10H,1-4H3;/q3*-1;+3/i1D3;;;
BIPAFWNEBWDQKC-AGUGZIQGSA-N
[2H]C([2H])([2H])C1=CC=C2C(OC3=C4C5=CC=CC=[N]5[Ir+3]567([C-]4=CC=C23)[C-]2=CC(F)=C(C=C2C2=CC(C)=CC=[N]52)[Si](C)(C)C)=N1.CC1=CC=[N]6C(=C1)C1=CC(=C(F)C=[C-]71)[Si](C)(C)C
C47H45F2IrN4OSi2
null
null
null
null
null
null
InChI=1S/C54H33N3OS2/c1-2-10-34(11-3-1)35-20-23-42(24-21-35)57(44-26-27-46-45-12-4-7-15-49(45)58-50(46)33-44)43-25-22-36-28-37(18-19-38(36)32-43)39-29-40(53-55-47-13-5-8-16-51(47)59-53)31-41(30-39)54-56-48-14-6-9-17-52(48)60-54/h1-33H
BIPAOGSSPZNNNV-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC=C(C=C12)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC2=C(C=C1)C=C(C=C2)C1=CC(=CC(=C1)C1=NC2=CC=CC=C2S1)C1=NC2=CC=CC=C2S1
C54H33N3OS2
null
null
N-{[1,1'-biphenyl]-4-yl}-N-{6-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-amine
null
null
null
InChI=1S/C9H17N3O2/c1-9(14)12-5-3-10-2-4-11(8-13)6-7-12/h8,10H,2-7H2,1H3
BIPAPARYQRSGDK-UHFFFAOYSA-N
CC(=O)N1CCNCCN(CC1)C=O
C9H17N3O2
CC(=O)N1CCNCCN(CC1)C=O
4-acetyl-1,4,7-triazonane-1-carbaldehyde
4-acetyl-1,4,7-triazonane-1-carbaldehyde
{"alternativeParents":["CHEMONTID:0003922","CHEMONTID:0000347","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001664","intermediateNodes":["CHEMONTID:0000475"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic heteromonocyclic ...
null
null
InChI=1S/C26H45NO20/c1-6-20(16(36)17(37)23(40)41-6)45-26-19(39)22(47-24-11(27-7(2)31)14(34)12(32)8(3-28)42-24)21(10(5-30)44-26)46-25-18(38)15(35)13(33)9(4-29)43-25/h6,8-26,28-30,32-40H,3-5H2,1-2H3,(H,27,31)/t6-,8+,9+,10+,11+,12+,13+,14+,15-,16-,17+,18-,19+,20-,21-,22+,23-,24-,25-,26+/m0/s1
BIPBSZGNVRUXHK-LZCLYOLTSA-N
C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O
C26H45NO20
CC1OC(O)C(O)C(O)C1OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C1O
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-[(2R,3S,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,5R,6S)-4,5,6-trihydroxy-2-methyloxan-3-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-{[(2R,3R,4R,5S,6R)-3-hydroxy-6-(hydroxymethyl)-2-{[(2S,3R,4S,5R,6S)-4,5,6-trihydroxy-2-methyloxan-3-yl]oxy}-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]acetamide
{"alternativeParents":["CHEMONTID:0002276","CHEMONTID:0002207","CHEMONTID:0002012","CHEMONTID:0003922","CHEMONTID:0001663","CHEMONTID:0001661","CHEMONTID:0001092","CHEMONTID:0001656","CHEMONTID:0002286","CHEMONTID:0004140","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0000278","CHEMONTID:0001831","CHEMONTID:000455...
null
null
InChI=1S/C94H148N24O29/c1-45(2)36-63(84(137)107-59(26-30-70(97)123)82(135)115-69(43-119)89(142)111-65(38-47(5)6)87(140)118-76(51(12)120)92(145)103-50(11)77(130)104-60(27-31-71(124)125)81(134)114-68(93(146)147)41-54-42-100-44-102-54)110-86(139)66(39-52-18-22-55(121)23-19-52)112-85(138)64(37-46(3)4)109-80(133)61(28-32-72...
BIPFDKYOFNPMSU-NOAVPDEHSA-N
CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(N)=N)C(C)C)C(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@...
C94H148N24O29
null
null
(4S)-4-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-amino-5-carbamimidamidopentanamido]hexanamido]-4-carboxybutanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylbutanamido]-4-carboxybutanamido]-4-methylpentanamido]-...
null
null
null
InChI=1S/C26H20N4O4/c1-3-13-9-16-10-14-6-8-20(28-14)23(26(33)34)24-18(25(31)32)12-22(30-24)17(4-2)19-7-5-15(27-19)11-21(13)29-16/h3-4,6,8-12,29-30H,1-2,5,7H2,(H,31,32)(H,33,34)/b14-10?,15-11?,16-10-,19-17-,21-11-,22-17?,23-20+,24-23?
BIPFGMPXJRCLMI-HJZOXQKMSA-N
OC(=O)C1=C2NC(=C1)\C(C=C)=C1\CCC(\C=C3/N\C(\C=C3C=C)=C/C3=N/C(/C=C3)=C2/C(O)=O)=N1
C26H20N4O4
null
null
7,14-diethenyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,11(23),12,14,16,18(21),19-decaene-2,4-dicarboxylic acid
null
null
null
InChI=1S/C28H39N7O6/c1-17(2)41-28(40)24(10-6-7-13-29)35-26(38)23(12-11-20(37)16-32-30)34-27(39)25(33-18(3)36)14-19-15-31-22-9-5-4-8-21(19)22/h4-5,8-9,15-17,23-25,31H,6-7,10-14,29H2,1-3H3,(H,33,36)(H,34,39)(H,35,38)/t23-,24-,25-/m0/s1
BIPGXWXTPJVSBW-SDHOMARFSA-N
CC(C)OC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(C)=O
C28H39N7O6
null
null
propan-2-yl (2S)-6-amino-2-[(2S)-6-diazo-2-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanamido]-5-oxohexanamido]hexanoate
null
null
null
InChI=1S/C20H18BrClN2O2S/c1-10-6-13(22)12(7-11(10)14-8-24-16(21)9-23-14)17-18(25)15-4-5-20(2,26-15)19(17)27-3/h6-9,15H,4-5H2,1-3H3
BIPNCHYBDGPPAW-UHFFFAOYSA-N
CSC1=C(C(=O)C2CCC1(C)O2)C1=CC(=C(C)C=C1Cl)C1=NC=C(Br)N=C1
C20H18BrClN2O2S
null
null
3-[5-(5-bromopyrazin-2-yl)-2-chloro-4-methylphenyl]-5-methyl-4-(methylsulfanyl)-8-oxabicyclo[3.2.1]oct-3-en-2-one
null
null
null
InChI=1S/2C10H13Cl2N2.6Cl.Sn/c2*1-14(2,3)13-7-8-4-5-9(11)6-10(8)12;;;;;;;/h2*4-7H,1-3H3;;;;;;;/q2*+1;6*-1;+4
BIPNCXCIUFIQBP-UHFFFAOYSA-N
C[N+](C)(C)N=CC1=C(Cl)C=C(Cl)C=C1.C[N+](C)(C)N=CC1=C(Cl)C=C(Cl)C=C1.[Cl-][Sn+4]([Cl-])([Cl-])([Cl-])([Cl-])[Cl-]
C20H26Cl10N4Sn
null
null
null
null
null
null
InChI=1S/C18H13F2N7O2/c1-29-12-5-22-18(23-6-12)25-24-17(28)10-2-3-14-11(4-10)9-27(26-14)15-8-21-7-13(19)16(15)20/h2-9H,1H3,(H,24,28)(H,22,23,25)
BIPOCVVFRYDJEH-UHFFFAOYSA-N
COC1=CN=C(NNC(=O)C2=CC3=CN(N=C3C=C2)C2=CN=CC(F)=C2F)N=C1
C18H13F2N7O2
null
null
2-(4,5-difluoropyridin-3-yl)-N'-(5-methoxypyrimidin-2-yl)-2H-indazole-5-carbohydrazide
null
null
null
InChI=1S/C30H26N2O5/c1-3-34-30(33)29(31-35-4-2)32-27-16-9-8-15-25(27)26-18-17-24(20-28(26)32)37-23-14-10-13-22(19-23)36-21-11-6-5-7-12-21/h5-20H,3-4H2,1-2H3/b31-29+
BIPOPPWTQWSSHA-OWWNRXNESA-N
CCO\N=C(\N1C2=CC=CC=C2C2=CC=C(OC3=CC(OC4=CC=CC=C4)=CC=C3)C=C12)C(=O)OCC
C30H26N2O5
null
null
ethyl (2E)-2-(ethoxyimino)-2-[2-(3-phenoxyphenoxy)-9H-carbazol-9-yl]acetate
null
null
null
InChI=1S/C47H30N6/c1-3-11-31(12-4-1)44-49-45(32-13-5-2-6-14-32)51-46(50-44)39-17-9-15-33(25-39)35-20-22-37-30-42-28-36(21-23-38(42)29-41(37)27-35)34-16-10-18-40(26-34)47-48-43-19-7-8-24-53(43)52-47/h1-30H
BIPPPKTXFWOAFJ-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC(=C1)C1=CC2=C(C=C1)C=C1C=C(C=CC1=C2)C1=CC(=CC=C1)C1=NN2C=CC=CC2=N1
C47H30N6
null
null
2,4-diphenyl-6-{3-[6-(3-{[1,2,4]triazolo[1,5-a]pyridin-2-yl}phenyl)anthracen-2-yl]phenyl}-1,3,5-triazine
null
null
null
InChI=1S/C20H17Cl2F2NO2/c1-2-20(26)27-8-7-14(15-10-13(23)4-5-17(15)21)16(11-25)12-3-6-19(24)18(22)9-12/h3-6,9-10,14,16H,2,7-8H2,1H3/t14-,16+/m0/s1
BIPSZWMXQIBNBQ-GOEBONIOSA-N
CCC(=O)OCC[C@H]([C@H](C#N)C1=CC(Cl)=C(F)C=C1)C1=C(Cl)C=CC(F)=C1
C20H17Cl2F2NO2
null
null
(3R,4S)-4-(3-chloro-4-fluorophenyl)-3-(2-chloro-5-fluorophenyl)-4-cyanobutyl propanoate
null
null
null
InChI=1S/C15H22N2O/c1-3-5-11-16-15-17(13(4-2)12-18-15)14-9-7-6-8-10-14/h6-10,13H,3-5,11-12H2,1-2H3
BIQBMVQBMBJSKP-UHFFFAOYSA-N
CCCCN=C1N(C(CO1)CC)C2=CC=CC=C2
C15H22N2O
CCCCN=C1N(C(CO1)CC)C2=CC=CC=C2
N-butyl-4-ethyl-3-phenyl-1,3-oxazolidin-2-imine
N-(4-ethyl-3-phenyl-1,3-oxazolidin-2-ylidene)butan-1-amine
{"alternativeParents":["CHEMONTID:0000108","CHEMONTID:0001231","CHEMONTID:0003633","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002279","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic ...
null
null
InChI=1S/C46H26N4/c1-2-13-28(14-3-1)44-43-29-15-5-4-12-27(29)24-25-36(43)47-46(48-44)50-38-22-9-7-17-33(38)41-34-20-11-23-39-42(34)35(26-40(41)50)32-19-10-18-31-30-16-6-8-21-37(30)49(39)45(31)32/h1-26H
BIQHENDQTGVESY-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=NC(=NC2=CC=C3C=CC=CC3=C12)N1C2=CC=CC=C2C2=C1C=C1C3=CC=CC4=C3N(C3=CC=CC=C43)C3=CC=CC2=C13
C46H26N4
null
null
4-{1-phenylbenzo[f]quinazolin-3-yl}-4,17-diazaoctacyclo[14.12.1.1¹⁷,²⁴.0³,¹¹.0⁵,¹⁰.0¹²,²⁹.0¹⁸,²³.0²⁸,³⁰]triaconta-1,3(11),5,7,9,12(29),13,15,18,20,22,24(30),25,27-tetradecaene
null
null
null
InChI=1S/C22H22N6O2/c1-14-10-24-28(12-14)16-9-20(30-4)21(23-11-16)17-7-5-6-8-19(17)25-22(29)18-13-27(3)26-15(18)2/h5-13H,1-4H3,(H,25,29)
BIQJZXGVYMONRU-UHFFFAOYSA-N
COC1=C(N=CC(=C1)N1C=C(C)C=N1)C1=C(NC(=O)C2=CN(C)N=C2C)C=CC=C1
C22H22N6O2
null
null
N-{2-[3-methoxy-5-(4-methyl-1H-pyrazol-1-yl)pyridin-2-yl]phenyl}-1,3-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C15H22N6O4/c1-9(22)18-7-13(23)20-11(5-10-6-17-8-19-10)15(25)21-4-2-3-12(21)14(16)24/h6,8,11-12H,2-5,7H2,1H3,(H2,16,24)(H,17,19)(H,18,22)(H,20,23)/t11-,12-/m0/s1
BIQOCOVLTLFNAA-RYUDHWBXSA-N
CC(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(N)=O
C15H22N6O4
CC(=O)NCC(=O)NC(CC1=CN=CN1)C(=O)N1CCCC1C(N)=O
null
(2S)-1-[(2S)-2-(2-acetamidoacetamido)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide
null
null
null
InChI=1S/C14H20O2/c15-13-5-1-3-9-7-10-4-2-6-14(16)12(10)8-11(9)13/h9-12H,1-8H2/t9-,10+,11-,12+
BIQOIGXVEQZEHP-BKUVIOGVSA-N
[H][C@@]12CCCC(=O)[C@@]1([H])C[C@@]1([H])C(=O)CCC[C@]1([H])C2
C14H20O2
[H]C12CCCC(=O)C1([H])CC1([H])C(=O)CCCC1([H])C2
null
(4aR,8aS,9aR,10aS)-tetradecahydroanthracene-1,8-dione
null
null
null
InChI=1S/C21H21N5O5/c1-13-10-15(31-20-22-11-14(2)30-20)8-9-18(13)29-12-16-17(6-5-7-19(16)28-4)26-21(27)25(3)23-24-26/h5-11H,12H2,1-4H3
BIQUTDORDTUQNM-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(OC2=NC=C(C)O2)C=C1
C21H21N5O5
null
null
1-[3-methoxy-2-({2-methyl-4-[(5-methyl-1,3-oxazol-2-yl)oxy]phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C54H33NO3/c1-3-13-34(14-4-1)36-25-27-37(28-26-36)51-52-43-20-8-10-24-48(43)56-50(52)33-45-44-32-40(29-30-49(44)58-54(45)51)55(39-18-11-17-38(31-39)35-15-5-2-6-16-35)46-22-12-21-42-41-19-7-9-23-47(41)57-53(42)46/h1-33H
BIQZEDZNEVXKRE-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=C4C(=CC5=C3C6=CC=CC=C6O5)C7=C(O4)C=CC(=C7)N(C8=CC=CC(=C8)C9=CC=CC=C9)C1=CC=CC2=C1OC1=CC=CC=C21
C54H33NO3
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=C4C(=CC5=C3C6=CC=CC=C6O5)C7=C(O4)C=CC(=C7)N(C8=CC=CC(=C8)C9=CC=CC=C9)C1=CC=CC2=C1OC1=CC=CC=C21
N-dibenzofuran-4-yl-N-(3-phenylphenyl)-12-(4-phenylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaen-6-amine
N-{[1,1'-biphenyl]-3-yl}-12-{[1,1'-biphenyl]-4-yl}-N-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-10,20-dioxapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-6-amine
null
null
null
InChI=1S/C11H11F2NO/c12-10(13)6-7-11(15)14-8-9-4-2-1-3-5-9/h1-6H,7-8H2,(H,14,15)
BIRAFKLLMQTJKY-UHFFFAOYSA-N
FC(F)=CCC(=O)NCC1=CC=CC=C1
C11H11F2NO
null
null
N-benzyl-4,4-difluorobut-3-enamide
null
null
null
InChI=1S/C17H19F3N2O/c1-10(2)14-9-21-8-12(4)16(14)22-13-5-6-15(11(3)7-13)23-17(18,19)20/h5-10H,1-4H3,(H,21,22)
BIRCRFFNWPKMRI-UHFFFAOYSA-N
CC(C)C1=CN=CC(C)=C1NC1=CC(C)=C(OC(F)(F)F)C=C1
C17H19F3N2O
null
null
3-methyl-N-[3-methyl-4-(trifluoromethoxy)phenyl]-5-(propan-2-yl)pyridin-4-amine
null
null
null
InChI=1S/C15H17ClN4O2.C4H4O4/c1-22-14-5-13(17)12(16)4-11(14)15(21)19-9-2-3-10-6-18-8-20(10)7-9;5-3(6)1-2-4(7)8/h4-6,8-9H,2-3,7,17H2,1H3,(H,19,21);1-2H,(H,5,6)(H,7,8)/b;2-1+
BIRGYMGPQXMWDF-WLHGVMLRSA-N
OC(=O)\C=C\C(O)=O.COC1=C(C=C(Cl)C(N)=C1)C(=O)NC1CCC2=CN=CN2C1
C19H21ClN4O6
null
null
(2E)-but-2-enedioic acid; 4-amino-5-chloro-N-{5H,6H,7H,8H-imidazo[1,5-a]pyridin-6-yl}-2-methoxybenzamide
null
null
null
InChI=1S/C13H15N5OS/c1-9-7-11(19)18-12(15-9)17(14)13(16-18)20-8-10-5-3-2-4-6-10/h2-7,12,15H,8,14H2,1H3
BIRLDIOBZWWZLH-UHFFFAOYSA-N
CC1=CC(=O)N2N=C(SCC3=CC=CC=C3)N(N)C2N1
C13H15N5OS
null
null
3-amino-2-(benzylsulfanyl)-5-methyl-3H,3aH,4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
null
null
null
InChI=1S/C66H109N19O22S/c1-31(2)48(59(100)81-50(36(7)88)65(106)107)79-55(96)41(30-86)78-54(95)39(20-22-47(90)91)75-53(94)38(19-21-46(68)89)76-56(97)42-15-10-25-82(42)61(102)33(4)73-51(92)32(3)72-60(101)49(35(6)87)80-58(99)44-17-12-27-84(44)64(105)45-18-13-28-85(45)63(104)40(14-9-24-71-66(69)70)77-57(98)43-16-11-26-83(4...
BIRMPVAXKAQMJO-ILVJBENWSA-N
CSCC[C@H](N)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
C66H109N19O22S
null
null
(4S)-4-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S,3R)-2-{[(2S)-1-[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]propanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanamido]propanamido]propanoyl]pyrrolidin-2-yl]formamido}-4...
null
null
null
InChI=1S/C12H10N4O5S/c13-2-9-1-8(7-22-9)4-19-5-11-15-10(16-21-11)3-14-20-6-12(17)18/h1,3,7H,4-6H2,(H,17,18)
BIRUBTVRVZEAIV-UHFFFAOYSA-N
OC(=O)CON=CC1=NOC(COCC2=CSC(=C2)C#N)=N1
C12H10N4O5S
null
null
2-({[(5-{[(5-cyanothiophen-3-yl)methoxy]methyl}-1,2,4-oxadiazol-3-yl)methylidene]amino}oxy)acetic acid
null
null
null