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chemical-structure

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 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/C13H13NO7/c1-6(15)19-10-4-9(13(14)18)5-11(20-7(2)16)12(10)21-8(3)17/h4-5H,1-3H3,(H2,14,18)
AHBNUYOASRDREM-UHFFFAOYSA-N
CC(=O)OC1=CC(=CC(=C1OC(=O)C)OC(=O)C)C(=O)N
C13H13NO7
CC(=O)OC1=CC(=CC(=C1OC(=O)C)OC(=O)C)C(=O)N
(2,3-diacetyloxy-5-carbamoylphenyl) acetate
2,3-bis(acetyloxy)-5-carbamoylphenyl acetate
null
{"ca":1,"us":1,"wo":1}
null
InChI=1S/C23H22F4N2O3S/c1-11(2)29-21(33-23(26)27)18(25)19(28-29)16-9-12(3)20(17(24)13(16)4)32-10-14-7-5-6-8-15(14)22(30)31/h5-9,11,23H,10H2,1-4H3,(H,30,31)
AHBNZDGVINGBNO-UHFFFAOYSA-N
CC(C)N1N=C(C(F)=C1SC(F)F)C1=C(C)C(F)=C(OCC2=C(C=CC=C2)C(O)=O)C(C)=C1
C23H22F4N2O3S
CC(C)N1N=C(C(F)=C1SC(F)F)C1=C(C)C(F)=C(OCC2=C(C=CC=C2)C(O)=O)C(C)=C1
null
2-[(4-{5-[(difluoromethyl)sulfanyl]-4-fluoro-1-(propan-2-yl)-1H-pyrazol-3-yl}-2-fluoro-3,6-dimethylphenoxy)methyl]benzoic acid
null
null
null
InChI=1S/C23H34O4/c1-4-5-8-16(2)21(24)12-11-19-20-14-17(13-18(20)15-22(19)25)9-6-7-10-23(26)27-3/h9,11-12,16,18-22,24-25H,6-8,10,13-15H2,1-3H3/b12-11+,17-9+/t16?,18-,19+,20-,21-,22+/m0/s1
AHBOPHOLQSCESV-GMYSCCFDSA-N
[H][C@]12C[C@@H](O)[C@H](\C=C\[C@H](O)C(C)CC#CC)[C@@]1([H])C\C(C2)=C\CCCC(=O)OC
C23H34O4
null
null
methyl 5-[(2E,3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3R)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]-octahydropentalen-2-ylidene]pentanoate
null
null
null
InChI=1S/C19H23ClN2O3/c1-6-12(2)17-7-8-22(21-17)18-10-14(16(20)9-13(18)3)15(11-24-4)19(23)25-5/h7-12H,6H2,1-5H3/b15-11+
AHBQXJGBMLQEHE-RVDMUPIBSA-N
CCC(C)C1=NN(C=C1)C1=C(C)C=C(Cl)C(=C1)C(=C/OC)\C(=O)OC
C19H23ClN2O3
null
null
methyl (2E)-2-{5-[3-(butan-2-yl)-1H-pyrazol-1-yl]-2-chloro-4-methylphenyl}-3-methoxyprop-2-enoate
null
null
null
InChI=1S/C16H17NO5/c1-9(2)13(16(20)21-3)17-14(18)11-8-10-6-4-5-7-12(10)22-15(11)19/h4-9,13H,1-3H3,(H,17,18)/t13-/m1/s1
AHBSQMPAHMITBU-CYBMUJFWSA-N
COC(=O)[C@H](NC(=O)C1=CC2=CC=CC=C2OC1=O)C(C)C
C16H17NO5
COC(=O)C(NC(=O)C1=CC2=CC=CC=C2OC1=O)C(C)C
methyl (2R)-3-methyl-2-[(2-oxochromene-3-carbonyl)amino]butanoate
methyl (2R)-3-methyl-2-[(2-oxo-2H-chromen-3-yl)formamido]butanoate
null
null
null
InChI=1S/C21H30F2N4OS/c1-15(2)7-6-14-28-21(22,23)20-24-17-9-5-8-16-18(17)27(20)13-12-26(19(16)29)11-10-25(3)4/h5,8-9,15H,6-7,10-14H2,1-4H3
AHBSXEJJBFCHMR-UHFFFAOYSA-N
CC(C)CCCOC(F)(F)C1=NC2=CC=CC3=C2N1CCN(CCN(C)C)C3=S
C21H30F2N4OS
null
null
2-{difluoro[(4-methylpentyl)oxy]methyl}-10-[2-(dimethylamino)ethyl]-1,3,10-triazatricyclo[6.4.1.0⁴,¹³]trideca-2,4,6,8(13)-tetraene-9-thione
null
null
null
InChI=1S/C22H17ClF3N3O5/c1-2-11-29-20(31)17(16(12-27-29)34-21(32)33-13-7-4-3-5-8-13)19(30)28-15-10-6-9-14(23)18(15)22(24,25)26/h3-10,12H,2,11H2,1H3,(H,28,30)
AHBWDYLBSXOUTB-UHFFFAOYSA-N
CCCN1N=CC(OC(=O)OC2=CC=CC=C2)=C(C(=O)NC2=C(C(Cl)=CC=C2)C(F)(F)F)C1=O
C22H17ClF3N3O5
null
null
5-{[3-chloro-2-(trifluoromethyl)phenyl]carbamoyl}-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl phenyl carbonate
null
null
null
InChI=1S/C19H19NO7/c1-23-13-5-10(6-14(24-2)17(13)21)12-9-27-19(20-12)11-7-15(25-3)18(22)16(8-11)26-4/h5-9,21-22H,1-4H3
AHBWKMNSFHDBAF-UHFFFAOYSA-N
COC1=CC(=CC(=C1O)OC)C2=COC(=N2)C3=CC(=C(C(=C3)OC)O)OC
C19H19NO7
COC1=CC(=CC(=C1O)OC)C2=COC(=N2)C3=CC(=C(C(=C3)OC)O)OC
4-[2-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-oxazol-4-yl]-2,6-dimethoxyphenol
4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-oxazol-2-yl]-2,6-dimethoxyphenol
null
{"us":1}
null
InChI=1S/C16H5N5O6.C6H6IN/c17-6-8(7-18)15-12-3-9(19(22)23)1-2-11(12)16-13(15)4-10(20(24)25)5-14(16)21(26)27;7-5-1-3-6(8)4-2-5/h1-5H;1-4H,8H2
AHBWTKGGGNLSFM-UHFFFAOYSA-N
NC1=CC=C(I)C=C1.O=[N](=O)C1=CC=C2C(=C1)C(=C(C#N)C#N)C1=CC(=CC(=C21)[N](=O)=O)[N](=O)=O
C22H11IN6O6
null
null
2-(2,4,7-trinitro-9H-fluoren-9-ylidene)propanedinitrile; 4-iodoaniline
null
null
null
InChI=1S/C19H13F7N4O/c20-15-9-11(5-6-13(15)16-28-10-30(29-16)19(24,25)26)7-8-27-17(31)12-3-1-2-4-14(12)18(21,22)23/h1-6,9-10H,7-8H2,(H,27,31)
AHCAXGOVEITHQH-UHFFFAOYSA-N
FC1=C(C=CC(CCNC(=O)C2=C(C=CC=C2)C(F)(F)F)=C1)C1=NN(C=N1)C(F)(F)F
C19H13F7N4O
null
null
N-(2-{3-fluoro-4-[1-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]phenyl}ethyl)-2-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C24H16BrCl2F3N4O5S/c1-12(35)33(34(13(2)36)21(37)20-31-5-6-40-20)19-10-17(3-4-18(19)25)32-11-23(24(28,29)30,39-22(32)38)14-7-15(26)9-16(27)8-14/h3-10H,11H2,1-2H3
AHCAXILNODBNQO-UHFFFAOYSA-N
CC(=O)N(N(C(C)=O)C1=C(Br)C=CC(=C1)N1CC(OC1=O)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F)C(=O)C1=NC=CS1
C24H16BrCl2F3N4O5S
null
null
N'-acetyl-N-{2-bromo-5-[5-(3,5-dichlorophenyl)-2-oxo-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]phenyl}-N'-(1,3-thiazole-2-carbonyl)acetohydrazide
null
null
null
InChI=1S/C21H27F4N5O3/c1-20(2,3)17(19(33)27-11-14(26)31)28-18(32)15-12-7-6-8-13(22)16(12)30(29-15)10-5-4-9-21(23,24)25/h6-8,17H,4-5,9-11H2,1-3H3,(H2,26,31)(H,27,33)(H,28,32)/t17-/m1/s1
AHCBVBPFQPDDQJ-QGZVFWFLSA-N
CC(C)(C)[C@H](NC(=O)C1=NN(CCCCC(F)(F)F)C2=C(F)C=CC=C12)C(=O)NCC(N)=O
C21H27F4N5O3
CC(C)(C)C(NC(=O)C1=NN(CCCCC(F)(F)F)C2=C(F)C=CC=C12)C(=O)NCC(N)=O
N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoro-1-(5,5,5-trifluoropentyl)indazole-3-carboxamide
(2S)-N-(carbamoylmethyl)-2-{[7-fluoro-1-(5,5,5-trifluoropentyl)-1H-indazol-3-yl]formamido}-3,3-dimethylbutanamide
null
null
null
InChI=1S/C19H22ClN3O6S/c1-4-11-9-22(10-15(24)29-11)17-14(30(3,27)28)7-6-12(16(17)20)18(25)13-8-21-23(5-2)19(13)26/h6-8,11,26H,4-5,9-10H2,1-3H3
AHCCBJBZFOKECO-UHFFFAOYSA-N
CCC1CN(CC(=O)O1)C1=C(C=CC(C(=O)C2=C(O)N(CC)N=C2)=C1Cl)[S](C)(=O)=O
C19H22ClN3O6S
null
null
4-[2-chloro-3-(1-ethyl-5-hydroxy-1H-pyrazole-4-carbonyl)-6-methanesulfonylphenyl]-6-ethylmorpholin-2-one
null
null
null
InChI=1S/C21H20N4O3/c1-12-10-14(27-3)11-18(22-12)21-24-17-8-9-28-20(17)19(25-21)15-6-4-5-7-16(15)23-13(2)26/h4-7,10-11H,8-9H2,1-3H3,(H,23,26)
AHCFBBFXQVWDNW-UHFFFAOYSA-N
COC1=CC(C)=NC(=C1)C1=NC(=C2OCCC2=N1)C1=C(NC(C)=O)C=CC=C1
C21H20N4O3
null
null
N-{2-[2-(4-methoxy-6-methylpyridin-2-yl)-6H,7H-furo[3,2-d]pyrimidin-4-yl]phenyl}acetamide
null
null
null
InChI=1S/C42H43ClN4O5/c1-46(39(49)16-9-25-44-36-15-8-14-34-35(36)28-47(42(34)51)37-21-22-38(48)45-41(37)50)26-27-52-32-19-17-31(18-20-32)40(30-12-6-3-7-13-30)33(23-24-43)29-10-4-2-5-11-29/h2-8,10-15,17-20,37,44H,9,16,21-28H2,1H3,(H,45,48,50)/b40-33+
AHCGGXBEBXVMFT-BZDUDJNJSA-N
CN(CCOC1=CC=C(C=C1)C(=C(/CCCl)C1=CC=CC=C1)\C1=CC=CC=C1)C(=O)CCCNC1=C2CN(C3CCC(=O)NC3=O)C(=O)C2=CC=C1
C42H43ClN4O5
null
null
N-(2-{4-[(1E)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)-4-{[2-(2,6-dioxopiperidin-3-yl)-1-oxo-2,3-dihydro-1H-isoindol-4-yl]amino}-N-methylbutanamide
null
null
null
InChI=1S/C23H28O2/c1-3-22(16-10-15-20-11-6-4-7-12-20)23(25-19-24-2)18-17-21-13-8-5-9-14-21/h4-9,11-14,23H,1,10,15-19H2,2H3/t23-/m1/s1
AHCLSKUFCAKCKN-HSZRJFAPSA-N
COCO[C@H](CCC1=CC=CC=C1)C(CCCC1=CC=CC=C1)=C=C
C23H28O2
COCOC(CCC1=CC=CC=C1)C(CCCC1=CC=CC=C1)=C=C
null
[(3R)-4-ethenylidene-3-(methoxymethoxy)-7-phenylheptyl]benzene
null
null
null
InChI=1S/C21H13F8N3O2S/c1-2-35-18-16(31-15-7-10(5-6-32(15)18)19(22,23)20(24,25)26)13-9-30-14-4-3-11(34-21(27,28)29)8-12(14)17(13)33/h3-9H,2H2,1H3,(H,30,33)
AHCOFSHPFYZTAS-UHFFFAOYSA-N
CCSC1=C(N=C2C=C(C=CN12)C(F)(F)C(F)(F)F)C1=CNC2=CC=C(OC(F)(F)F)C=C2C1=O
C21H13F8N3O2S
null
null
3-[3-(ethylsulfanyl)-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-a]pyridin-2-yl]-6-(trifluoromethoxy)-1,4-dihydroquinolin-4-one
null
null
null
InChI=1S/C21H16F4N8O2/c1-3-12-8-13(22)9-17(33-20(34)31(2)29-30-33)15(12)11-35-18-6-7-32(28-18)16-5-4-14(10-26)27-19(16)21(23,24)25/h4-9H,3,11H2,1-2H3
AHCSQZMSHPQAGK-UHFFFAOYSA-N
CCC1=CC(F)=CC(N2N=NN(C)C2=O)=C1COC1=NN(C=C1)C1=C(N=C(C=C1)C#N)C(F)(F)F
C21H16F4N8O2
null
null
5-(3-{[2-ethyl-4-fluoro-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-1H-pyrazol-1-yl)-6-(trifluoromethyl)pyridine-2-carbonitrile
null
null
null
InChI=1S/C28H26F6N3O3P/c1-3-41(40,4-2)23-8-6-5-7-17(23)18-10-12-22(25(31)24(18)30)37-14-13-21(26(37)38)36-27(39)35-20-11-9-16(15-19(20)29)28(32,33)34/h5-12,15,21H,3-4,13-14H2,1-2H3,(H2,35,36,39)/t21-/m1/s1
AHCWOKFITHVMEK-OAQYLSRUSA-N
CC[P](=O)(CC)C1=C(C=CC=C1)C1=C(F)C(F)=C(C=C1)N1CC[C@@H](NC(=O)NC2=C(F)C=C(C=C2)C(F)(F)F)C1=O
C28H26F6N3O3P
CCP(=O)(CC)C1=C(C=CC=C1)C1=C(F)C(F)=C(C=C1)N1CCC(NC(=O)NC2=C(F)C=C(C=C2)C(F)(F)F)C1=O
1-[(3R)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
3-[(3R)-1-[2'-(diethylphosphoryl)-2,3-difluoro-[1,1'-biphenyl]-4-yl]-2-oxopyrrolidin-3-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]urea
null
null
null
InChI=1S/C38H48N2O/c1-37(2,3)30-24-29(36(41)31(25-30)38(4,5)6)26-39(7)34-20-14-15-21-35(34)40-32(27-16-10-8-11-17-27)22-23-33(40)28-18-12-9-13-19-28/h8-13,16-19,22-25,34-35,41H,14-15,20-21,26H2,1-7H3/t34-,35-/m1/s1
AHCWZUMNBVITDL-VSJLXWSYSA-N
CN(CC1=C(O)C(=CC(=C1)C(C)(C)C)C(C)(C)C)[C@@H]1CCCC[C@H]1N1C(=CC=C1C1=CC=CC=C1)C1=CC=CC=C1
C38H48N2O
null
null
2,4-di-tert-butyl-6-({[(1R,2R)-2-(2,5-diphenyl-1H-pyrrol-1-yl)cyclohexyl](methyl)amino}methyl)phenol
null
null
null
InChI=1S/C25H25F3/c1-4-5-10-24(25(26,27)28)23(13-17(2)3)21-12-11-20-14-18-8-6-7-9-19(18)15-22(20)16-21/h6-9,11-16H,4-5,10H2,1-3H3/b24-23+
AHCXEALJBLIHDR-WCWDXBQESA-N
CCCC\C(=C(\C=C(C)C)C1=CC2=C(C=C1)C=C1C=CC=CC1=C2)C(F)(F)F
C25H25F3
null
null
2-[(4E)-2-methyl-5-(trifluoromethyl)nona-2,4-dien-4-yl]anthracene
null
null
null
InChI=1S/C19H24N.2C4N2S2.Ni/c1-4-10-18(11-5-1)16-20(14-8-3-9-15-20)17-19-12-6-2-7-13-19;2*5-1-3(7)4(8)2-6;/h1-2,4-7,10-13H,3,8-9,14-17H2;;;/q+1;2*-2;+3
AHCZYJIPXNVFDT-UHFFFAOYSA-N
N#CC1=C([S-][Ni+3]2([S-]1)[S-]C(C#N)=C([S-]2)C#N)C#N.C(C1=CC=CC=C1)[N+]1(CC2=CC=CC=C2)CCCCC1 |c:11,21,23,30,32,t:2,19,28,(8.88,,;8.11,1.33,;7.34,2.67,;7.97,4.07,;6.82,5.1,;5.49,4.33,;5.81,2.83,;4.16,3.56,;3.01,4.6,;1.51,4.28,;,3.95,;3.64,6,;5.17,5.84,;2.87,7.34,;2.1,8.67,;9.48,4.39,;10.98,4.71,;4.66,14.58,;3.12,14.58,;...
C27H24N5NiS4
null
null
null
null
null
null
InChI=1S/C15H18Cl2O3/c1-15(2)19-13-8-11(18-14(13)20-15)6-4-9-3-5-10(16)7-12(9)17/h3,5,7,11,13-14H,4,6,8H2,1-2H3/t11-,13-,14-/m1/s1
AHDAICXYVJJXBG-MRVWCRGKSA-N
[H][C@@]12C[C@@H](CCC3=C(Cl)C=C(Cl)C=C3)O[C@]1([H])OC(C)(C)O2
C15H18Cl2O3
[H]C12CC(CCC3=C(Cl)C=C(Cl)C=C3)OC1([H])OC(C)(C)O2
null
(3aR,5R,6aR)-5-[2-(2,4-dichlorophenyl)ethyl]-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxole
null
null
null
InChI=1S/C35H41ClFN5O5S/c1-35(2,3)47-34(44)38-20-26-18-29(48(45,46)41-15-13-24(14-16-41)23-7-5-4-6-8-23)19-32(39-26)42-27-10-11-28(42)22-40(21-27)33(43)30-12-9-25(37)17-31(30)36/h4-9,12,17-19,24,27-28H,10-11,13-16,20-22H2,1-3H3,(H,38,44)
AHDCAMHHWQGGSK-UHFFFAOYSA-N
CC(C)(C)OC(=O)NCC1=NC(=CC(=C1)[S](=O)(=O)N1CCC(CC1)C1=CC=CC=C1)N1C2CCC1CN(C2)C(=O)C1=C(Cl)C=C(F)C=C1
C35H41ClFN5O5S
CC(C)(C)OC(=O)NCC1=NC(=CC(=C1)S(=O)(=O)N1CCC(CC1)C1=CC=CC=C1)N1C2CCC1CN(C2)C(=O)C1=C(Cl)C=C(F)C=C1
null
tert-butyl N-({6-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-[(4-phenylpiperidin-1-yl)sulfonyl]pyridin-2-yl}methyl)carbamate
null
null
null
InChI=1S/C27H27NO2/c1-3-30-26(29)27(2,21-13-16-22-14-7-4-8-15-22)28-25(23-17-9-5-10-18-23)24-19-11-6-12-20-24/h4-20H,3,21H2,1-2H3/b16-13+
AHDCOHMHKJZXTR-DTQAZKPQSA-N
CCOC(=O)C(C)(C\C=C\C1=CC=CC=C1)N=C(C1=CC=CC=C1)C1=CC=CC=C1
C27H27NO2
CCOC(=O)C(C)(CC=CC1=CC=CC=C1)N=C(C1=CC=CC=C1)C1=CC=CC=C1
null
ethyl (4E)-2-[(diphenylmethylidene)amino]-2-methyl-5-phenylpent-4-enoate
null
null
null
InChI=1S/C3H4OTe/c4-2-1-3-5/h1-4H/p+1/b2-1-
AHDGRUXGUQHEKS-UPHRSURJSA-O
[H+].O\C=C/C=[Te]
C3H5OTe
null
null
hydrogen (2Z)-3-hydroxyprop-2-enetellural
null
null
null
InChI=1S/C17H14ClNO3/c1-11-14-9-13(18)7-8-15(14)19(16(11)20)17(21)22-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3
AHDMBVRPEKBLTE-UHFFFAOYSA-N
CC1C(=O)N(C(=O)OCC2=CC=CC=C2)C2=CC=C(Cl)C=C12
C17H14ClNO3
null
null
benzyl 5-chloro-3-methyl-2-oxo-2,3-dihydro-1H-indole-1-carboxylate
null
null
null
InChI=1S/C27H35N3O4/c1-2-33-26(31)24-8-10-25(11-9-24)29-14-12-22(13-15-29)20-28-16-18-30(19-17-28)27(32)34-21-23-6-4-3-5-7-23/h3-11,22H,2,12-21H2,1H3
AHDNUEQIBGYJRQ-UHFFFAOYSA-N
CCOC(=O)C1=CC=C(C=C1)N2CCC(CC2)CN3CCN(CC3)C(=O)OCC4=CC=CC=C4
C27H35N3O4
CCOC(=O)C1=CC=C(C=C1)N2CCC(CC2)CN3CCN(CC3)C(=O)OCC4=CC=CC=C4
benzyl 4-[[1-(4-ethoxycarbonylphenyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
benzyl 4-({1-[4-(ethoxycarbonyl)phenyl]piperidin-4-yl}methyl)piperazine-1-carboxylate
null
null
null
InChI=1S/C18H21N7O/c1-12-4-5-14(10-13(12)2)23-18-22-11-21-16(25-18)15-6-7-19-17(24-15)20-8-9-26-3/h4-7,10-11H,8-9H2,1-3H3,(H,19,20,24)(H,21,22,23,25)
AHDOWIHNAHYASO-UHFFFAOYSA-N
COCCNC1=NC=CC(=N1)C1=NC=NC(NC2=CC(C)=C(C)C=C2)=N1
C18H21N7O
null
null
N-(3,4-dimethylphenyl)-4-{2-[(2-methoxyethyl)amino]pyrimidin-4-yl}-1,3,5-triazin-2-amine
null
null
null
InChI=1S/C9H10O4/c1-12-7-3-2-4-8(5-7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)/p-1
AHDPQRIYMMZJTF-UHFFFAOYSA-M
COC1=CC(=CC=C1)OCC(=O)[O-]
C9H9O4
COC1=CC(=CC=C1)OCC(=O)[O-]
2-(3-methoxyphenoxy)acetate
2-(3-methoxyphenoxy)acetate
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0001166","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0003608"],"directParent":"CHEMONTID:0000417","intermediateNodes":[],"kingdom":"CHEMONT...
{"wo":2}
null
InChI=1S/C29H31FN8O2/c1-39-27-7-4-19(12-32-27)15-37-21-10-22(37)17-36(16-21)26-6-5-20(13-31-26)24-11-23(40-9-3-2-8-30)18-38-28(24)25-14-33-34-29(25)35-38/h4-7,11-14,18,21-22H,2-3,8-10,15-17H2,1H3,(H,34,35)
AHDVLAWNCLLQLJ-UHFFFAOYSA-N
COC1=NC=C(C=C1)CN2C3CC2CN(C3)C4=NC=C(C=C4)C5=CC(=CN6C5=C7C=NNC7=N6)OCCCCF
C29H31FN8O2
COC1=NC=C(C=C1)CN2C3CC2CN(C3)C4=NC=C(C=C4)C5=CC(=CN6C5=C7C=NNC7=N6)OCCCCF
10-(4-fluorobutoxy)-12-[6-[6-[(6-methoxypyridin-3-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridin-3-yl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene
10-(4-fluorobutoxy)-12-(6-{6-[(6-methoxypyridin-3-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl}pyridin-3-yl)-4,5,7,8-tetraazatricyclo[6.4.0.0²,⁶]dodeca-1,3,5,9,11-pentaene
null
null
null
InChI=1S/C22H29N3O8S2/c1-3-16(2)21(22(28)23-29)25(14-13-20(26)27)35(32,33)19-11-9-18(10-12-19)24-34(30,31)15-17-7-5-4-6-8-17/h4-12,16,21,24,29H,3,13-15H2,1-2H3,(H,23,28)(H,26,27)
AHEHZLSGHAZEAM-UHFFFAOYSA-N
CCC(C)C(N(CCC(O)=O)[S](=O)(=O)C1=CC=C(N[S](=O)(=O)CC2=CC=CC=C2)C=C1)C(=O)NO
C22H29N3O8S2
null
null
3-{N-[1-(hydroxycarbamoyl)-2-methylbutyl]4-(phenylmethanesulfonamido)benzenesulfonamido}propanoic acid
null
null
null
InChI=1S/C21H21ClF2N2O4/c1-4-29-26-20(21(27)28-3)10-16-9-15(5-6-19(16)22)13(2)25-30-12-14-7-17(23)11-18(24)8-14/h5-9,11H,4,10,12H2,1-3H3/b25-13+,26-20+
AHEKVJYLZHLBKU-BVNBGYONSA-N
CCO\N=C(/CC1=CC(=CC=C1Cl)C(\C)=N\OCC1=CC(F)=CC(F)=C1)C(=O)OC
C21H21ClF2N2O4
null
null
methyl (2E)-3-{2-chloro-5-[(1E)-1-{[(3,5-difluorophenyl)methoxy]imino}ethyl]phenyl}-2-(ethoxyimino)propanoate
null
null
null
InChI=1S/C25H50N2O3/c1-3-5-7-9-10-11-12-13-14-15-17-19-21-26-25(30)23(22-28)27-24(29)20-18-16-8-6-4-2/h23,28H,3-22H2,1-2H3,(H,26,30)(H,27,29)/t23-/m0/s1
AHENLIHOBFJFNY-QHCPKHFHSA-N
CCCCCCCCCCCCCCNC(=O)[C@H](CO)NC(=O)CCCCCCC
C25H50N2O3
null
null
N-[(1S)-2-hydroxy-1-(tetradecylcarbamoyl)ethyl]octanamide
null
null
null
InChI=1S/C19H16NO3.C5H5.Fe/c1-12-15(18(21)14-10-4-3-5-11-14)16(13-8-6-7-9-13)17(20-12)19(22)23-2;1-2-4-5-3-1;/h3-11,20H,1-2H3;1-5H;/q2*-1;+2
AHEPHIMWVDHIRQ-UHFFFAOYSA-N
C1(=C(C(C2=CC=CC=C2)=O)C([C-]23[Fe++]456789%10%11[CH]([CH]4=[CH]25)=[CH]36)=C(C(OC)=O)N1)C.[CH]71=[CH]8[CH]9=[CH]%10[CH-]%111 |c:5,7,31,35,t:0,3,16,19,22,(10.3,14.08,;8.75,14.08,;7.53,14.79,;7.53,16.2,;8.85,16.96,;8.86,18.5,;7.53,19.26,;6.2,18.5,;6.2,16.96,;6.31,14.08,;8.25,12.65,;6.84,12.65,;3.43,7.38,;.08,12.65,;2.22...
C24H21FeNO3
C1(=C(C(C2=CC=CC=C2)=O)C([C-]23[Fe++]456789%10%11[CH]([CH]4=[CH]25)=[CH]36)=C(C(OC)=O)N1)C.[CH]71=[CH]8[CH]9=[CH]%10[CH-]%111
null
6-[4-benzoyl-2-(methoxycarbonyl)-5-methyl-1H-pyrrol-3-yl]-1-ferra-1,1'-spirobi[pentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane]-2,2',4,4'-tetraene-1,1-bis(ylium)-6,6'-diuide
null
null
null
InChI=1S/C28H33N3O6S2/c1-35-24-8-5-23(26(15-24)36-2)17-31(28-29-12-14-38-28)39(33,34)25-9-6-22(7-10-25)27(32)30-13-11-21(16-30)19-37-18-20-3-4-20/h5-10,12,14-15,20-21H,3-4,11,13,16-19H2,1-2H3
AHERNZZKUPMKLG-UHFFFAOYSA-N
COC1=CC(OC)=C(CN(C2=NC=CS2)[S](=O)(=O)C2=CC=C(C=C2)C(=O)N2CCC(COCC3CC3)C2)C=C1
C28H33N3O6S2
null
null
4-{3-[(cyclopropylmethoxy)methyl]pyrrolidine-1-carbonyl}-N-[(2,4-dimethoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)benzene-1-sulfonamide
null
null
null
InChI=1S/C26H19N4O/c1-29-26(31)30(2)28-25(27-29)20-10-6-16(7-11-20)21-14-12-19-9-8-17-4-3-5-18-13-15-22(21)24(19)23(17)18/h3-15H,1-2H3
AHEWHXZENHVUMN-UHFFFAOYSA-N
CN1C(=O)N([N]C(=N1)C2=CC=C(C=C2)C3=C4C=CC5=CC=CC6=C5C4=C(C=C6)C=C3)C
C26H19N4O
CN1C(=O)N([N]C(=N1)C2=CC=C(C=C2)C3=C4C=CC5=CC=CC6=C5C4=C(C=C6)C=C3)C
null
2,4-dimethyl-3-oxo-6-[4-(pyren-1-yl)phenyl]-1,2,3,4-tetrahydro-1,2,4,5-tetrazin-1-yl
null
null
null
InChI=1S/C24H26N2O4/c1-4-7-20-16(14-27)13-21(30-20)26-19-10-9-15(2)12-17(19)22(23(29-3)24(26)28)18-8-5-6-11-25-18/h4-12,16,20-21,27H,13-14H2,1-3H3
AHEXCSONOXTQPS-UHFFFAOYSA-N
COC1=C(C2=CC=CC=N2)C2=CC(C)=CC=C2N(C2CC(CO)C(O2)C=CC)C1=O
C24H26N2O4
null
null
1-[4-(hydroxymethyl)-5-(prop-1-en-1-yl)oxolan-2-yl]-3-methoxy-6-methyl-4-(pyridin-2-yl)-1,2-dihydroquinolin-2-one
null
null
null
InChI=1S/C70H115N27O28/c1-31(2)19-39(90-58(115)37(12-8-18-81-70(75)76)88-61(118)41(21-50(105)106)86-48(102)26-82-54(111)35(10-6-16-79-68(71)72)87-64(121)44(27-98)94-56(113)34-9-5-15-78-34)55(112)83-25-47(101)85-36(11-7-17-80-69(73)74)57(114)91-42(22-51(107)108)62(119)92-43(23-52(109)110)63(120)95-45(28-99)65(122)89-38(...
AHEXFPZXQGWRAI-BWJJXAEXSA-N
CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CO)C(O)=O
C70H115N27O28
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-{2-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-2-{2-[(2S)-5-carbamimidamido-2-[(2S)-3-hydroxy-2-{[(2S)-pyrrolidin-2-yl]formamido}propanamido]pentanamido]acetamido}-3-carboxypropanamido]pentanamido]-4-methylpentanamido]acetamido}pentanamido]-3-carboxypropanamido]-3-ca...
null
null
null
InChI=1S/C19H17N9O4S/c1-12-22-11-28(25-12)13-2-5-26-14(6-13)24-17(18(26)33(21,30)31)27-10-23-15(7-16(27)29)32-9-19(8-20)3-4-19/h2,5-7,10-11H,3-4,9H2,1H3,(H2,21,30,31)
AHEXXTNTKNNVBY-UHFFFAOYSA-N
CC1=NN(C=N1)C1=CC2=NC(N3C=NC(OCC4(CC4)C#N)=CC3=O)=C(N2C=C1)[S](N)(=O)=O
C19H17N9O4S
null
null
2-{4-[(1-cyanocyclopropyl)methoxy]-6-oxo-1,6-dihydropyrimidin-1-yl}-7-(3-methyl-1H-1,2,4-triazol-1-yl)imidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C29H33F9N2O4/c1-6-7-16-13-21(40-44-16)26(28(33,34)35,29(36,37)38)15-11-19(41)22-17-10-14(23(42)39-25(4,5)27(30,31)32)8-9-18(17)24(2,3)43-20(22)12-15/h11-14,17-18,41H,6-10H2,1-5H3,(H,39,42)/t14-,17+,18+/m0/s1
AHEZNIGAFFTFTP-BMGDILEWSA-N
[H][C@@]12C[C@H](CC[C@@]1([H])C(C)(C)OC1=CC(=CC(O)=C21)C(C1=NOC(CCC)=C1)(C(F)(F)F)C(F)(F)F)C(=O)NC(C)(C)C(F)(F)F
C29H33F9N2O4
null
null
(6aR,9S,10aR)-3-[1,1,1,3,3,3-hexafluoro-2-(5-propyl-1,2-oxazol-3-yl)propan-2-yl]-1-hydroxy-6,6-dimethyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-6H,6aH,7H,8H,9H,10H,10aH-benzo[c]isochromene-9-carboxamide
null
null
null
InChI=1S/C20H19N3O3/c1-26-18(24)12-22-15-6-2-4-13(10-15)17-11-14-5-3-7-16-19(14)23(17)9-8-21-20(16)25/h2-7,10-11,22H,8-9,12H2,1H3,(H,21,25)
AHFDCLSMNNDCSL-UHFFFAOYSA-N
COC(=O)CNC1=CC=CC(=C1)C1=CC2=CC=CC3=C2N1CCNC3=O
C20H19N3O3
null
null
methyl 2-[(3-{9-oxo-1,10-diazatricyclo[6.4.1.0⁴,¹³]trideca-2,4,6,8(13)-tetraen-2-yl}phenyl)amino]acetate
null
null
null
InChI=1S/C54H35N3O/c1-3-13-41(14-4-1)55-30-29-40-33-52-48(35-51(40)55)47-32-39(22-27-50(47)57(52)42-15-5-2-6-16-42)37-19-23-43(24-20-37)56(44-25-21-36-11-7-8-12-38(36)31-44)45-26-28-54-49(34-45)46-17-9-10-18-53(46)58-54/h1-35H
AHFGWEYGSUEWKC-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC(=CC=C12)N(C1=CC=C(C=C1)C1=CC=C2N(C3=CC4=C(C=C3C2=C1)N(C=C4)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC2=C(C=CC=C2)C=C1
C54H35N3O
null
null
N-(4-{1,5-diphenyl-1H,5H-pyrrolo[3,2-b]carbazol-8-yl}phenyl)-N-(naphthalen-2-yl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-amine
null
null
null
InChI=1S/C42H54N4O5/c1-4-7-8-9-10-11-12-13-14-16-19-33-22-26-35(27-23-33)43-41-38(42(49)46(44-41)37-20-17-15-18-21-37)30-34-24-28-36(29-25-34)45(31-39(47)50-5-2)32-40(48)51-6-3/h15,17-18,20-30H,4-14,16,19,31-32H2,1-3H3,(H,43,44)
AHFHIGWYIMETFL-UHFFFAOYSA-N
CCCCCCCCCCCCC1=CC=C(NC2=NN(C(=O)C2=CC2=CC=C(C=C2)N(CC(=O)OCC)CC(=O)OCC)C2=CC=CC=C2)C=C1
C42H54N4O5
CCCCCCCCCCCCC1=CC=C(NC2=NN(C(=O)C2=CC2=CC=C(C=C2)N(CC(=O)OCC)CC(=O)OCC)C2=CC=CC=C2)C=C1
null
ethyl 2-{[4-({3-[(4-dodecylphenyl)amino]-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-ylidene}methyl)phenyl](2-ethoxy-2-oxoethyl)amino}acetate
null
null
null
InChI=1S/C24H38N6/c1-27(2)21-11-13-25-19(15-21)17-29(5)23-9-7-8-10-24(23)30(6)18-20-16-22(28(3)4)12-14-26-20/h11-16,23-24H,7-10,17-18H2,1-6H3/t23-,24-/m1/s1
AHFIQIJWIHORQW-DNQXCXABSA-N
CN(CC1=CC(=CC=N1)N(C)C)[C@@H]1CCCC[C@H]1N(C)CC1=CC(=CC=N1)N(C)C
C24H38N6
null
null
(1R,2R)-N1,N2-bis({[4-(dimethylamino)pyridin-2-yl]methyl})-N1,N2-dimethylcyclohexane-1,2-diamine
null
null
null
InChI=1S/C15H10F7N5O7S2/c1-2-35(30,31)8-4-3-6-26(29)10(8)25-7-5-9-23-11(24-27(9)12(25)28)34-36(32,33)15(21,22)13(16,17)14(18,19)20/h3-7H,2H2,1H3
AHFJXHAQAFGTRG-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N2C=CC3=NC(O[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)=NN3C2=O)[N](=O)=CC=C1
C15H10F7N5O7S2
null
null
6-[3-(ethanesulfonyl)-1-oxo-1λ⁵-pyridin-2-yl]-5-oxo-5H,6H-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
null
null
null
InChI=1S/C21H23BrClFN2O/c22-19-4-2-17(24)13-16(19)11-15-6-9-26(10-7-15)8-5-14-1-3-18(21(25)27)20(23)12-14/h1-4,12-13,15H,5-11H2,(H2,25,27)
AHFNZVAMXIFDLQ-UHFFFAOYSA-N
C1CN(CCC1CC2=C(C=CC(=C2)F)Br)CCC3=CC(=C(C=C3)C(=O)N)Cl
C21H23BrClFN2O
C1CN(CCC1CC2=C(C=CC(=C2)F)Br)CCC3=CC(=C(C=C3)C(=O)N)Cl
4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-2-chlorobenzamide
4-(2-{4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl}ethyl)-2-chlorobenzamide
{"alternativeParents":["CHEMONTID:0003098","CHEMONTID:0000178","CHEMONTID:0000186","CHEMONTID:0000321","CHEMONTID:0003899","CHEMONTID:0001098","CHEMONTID:0001099","CHEMONTID:0001100","CHEMONTID:0001029","CHEMONTID:0001030","CHEMONTID:0001031","CHEMONTID:0003888","CHEMONTID:0001662","CHEMONTID:0002239","CHEMONTID:000034...
{"ep":3,"jp":1,"us":1}
null
InChI=1S/C16H19IO2/c17-15(13-7-4-5-8-13)11-6-12-19-16(18)14-9-2-1-3-10-14/h1-3,9-10H,4-8,11-12H2
AHFOFGXJYDIQGF-UHFFFAOYSA-N
IC(CCCOC(=O)C1=CC=CC=C1)=C1CCCC1
C16H19IO2
null
null
4-cyclopentylidene-4-iodobutyl benzoate
null
null
null
InChI=1S/C15H10FN7O2/c1-24-15-20-8-11(22-23-15)13-12(3-2-10(4-16)21-13)25-14-18-6-9(5-17)7-19-14/h2-3,6-8H,4H2,1H3
AHFPQYSKGFNWTO-UHFFFAOYSA-N
COC1=NN=C(C=N1)C1=C(OC2=NC=C(C=N2)C#N)C=CC(CF)=N1
C15H10FN7O2
null
null
2-{[6-(fluoromethyl)-2-(3-methoxy-1,2,4-triazin-6-yl)pyridin-3-yl]oxy}pyrimidine-5-carbonitrile
null
null
null
InChI=1S/C38H38ClF3N2O8S/c1-22(2)31(33(46)50-30(21-43)24-13-10-16-27(19-24)49-26-14-7-6-8-15-26)44(29-18-17-25(20-28(29)39)38(40,41)42)36(48)53-35(34(47)52-37(3,4)5)51-32(45)23-11-9-12-23/h6-8,10,13-20,22-23,30-31,35H,9,11-12H2,1-5H3/t30?,31-,35?/m0/s1
AHFVFXWEOKWJCV-VUFHUNMQSA-N
CC(C)[C@H](N(C(=O)SC(OC(=O)C1CCC1)C(=O)OC(C)(C)C)C1=C(Cl)C=C(C=C1)C(F)(F)F)C(=O)OC(C#N)C1=CC(OC2=CC=CC=C2)=CC=C1
C38H38ClF3N2O8S
null
null
cyano(3-phenoxyphenyl)methyl (2S)-2-[({[2-(tert-butoxy)-1-(cyclobutanecarbonyloxy)-2-oxoethyl]sulfanyl}carbonyl)[2-chloro-4-(trifluoromethyl)phenyl]amino]-3-methylbutanoate
null
null
null
InChI=1S/C74H123N25O20S2/c1-37(2)27-50(95-70(117)53(30-43-31-81-36-88-43)96-69(116)52(94-61(108)40(7)75)29-42-15-17-44(101)18-16-42)67(114)92-49(22-26-121-10)65(112)90-46(14-12-24-83-74(79)80)66(113)99-60(41(8)100)72(119)93-47(19-20-54(76)102)63(110)85-32-55(103)84-33-56(104)89-45(13-11-23-82-73(77)78)62(109)86-34-57(1...
AHFYZPKGTLCQTQ-SZOPGCSVSA-N
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](C)N)[C@@H](C)O)C(C)C)C(=O)NCC(O)=O
C74H123N25O20S2
null
null
2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-(2-{2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-(4-hydroxyphenyl)propanamido]-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanamido]-4-(methylsulfanyl)butanamido]-5-carbamimidamidopentanamido]-3-hydroxybutanamido]-4-carbamoylbutanamido]ace...
null
null
null
InChI=1S/C21H16F3N5O4/c22-9-1-2-16(13(23)3-9)29-7-12(21(31)32)18(30)10-4-14(24)20(26-19(10)29)28-6-11-15(5-25)27-33-17(11)8-28/h1-4,7,11,17H,5-6,8,25H2,(H,31,32)/t11-,17-/m1/s1
AHGAMQGYHXOXAJ-WSKCQNSCSA-N
[H][C@@]12CN(C[C@]1([H])C(CN)=NO2)C1=C(F)C=C2C(=O)C(=CN(C3=C(F)C=C(F)C=C3)C2=N1)C(O)=O
C21H16F3N5O4
null
null
7-[(3aR,6aS)-3-(aminomethyl)-3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2]oxazol-5-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid
null
null
null
InChI=1S/C46H81N11O15/c1-22(2)20-31(54-41(66)29(15-18-35(61)62)52-40(65)28(14-17-34(59)60)51-39(64)27(48)13-16-33(49)58)42(67)55-32(21-23(3)4)43(68)57-36(24(5)6)44(69)50-26(9)38(63)56-37(25(7)8)45(70)53-30(46(71)72)12-10-11-19-47/h22-32,36-37H,10-21,47-48H2,1-9H3,(H2,49,58)(H,50,69)(H,51,64)(H,52,65)(H,53,70)(H,54,66)(...
AHGFDLWLWNHUFQ-FHOMVUFSSA-N
CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(O)=O
C46H81N11O15
null
null
(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-methylpentanamido]-4-methylpentanamido]-3-methylbutanamido]propanamido]-3-methylbutanamido]hexanoic acid
null
null
null
InChI=1S/C36H39N3O8S2/c1-36(2,3)47-35(44)38-27(23-13-7-4-8-14-23)31(41)37-28-32(42)39-29(26(21-48-20-19-40)22-49(45)33(28)39)34(43)46-30(24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,27-28,30,33,40H,19-22H2,1-3H3,(H,37,41)(H,38,44)/t27-,28-,33-,49?/m1/s1
AHGGVRCZTOIUCA-NKOAVFPQSA-N
[H][C@@]12[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C3=CC=CC=C3)C(=O)N1C(C(=O)OC(C1=CC=CC=C1)C1=CC=CC=C1)=C(CSCCO)C[S]2=O
C36H39N3O8S2
[H]C12C(NC(=O)C(NC(=O)OC(C)(C)C)C3=CC=CC=C3)C(=O)N1C(C(=O)OC(C1=CC=CC=C1)C1=CC=CC=C1)=C(CSCCO)CS2=O
null
diphenylmethyl (6R,7R)-7-[(2R)-2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetamido]-3-{[(2-hydroxyethyl)sulfanyl]methyl}-5,8-dioxo-5λ⁴-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
null
null
null
InChI=1S/C19H15N3/c1-14-7-6-8-15(13-14)19-21-16-9-2-3-10-17(16)22(19)18-11-4-5-12-20-18/h2-13H,1H3
AHGGXHVPLRERBM-UHFFFAOYSA-N
CC1=CC(=CC=C1)C2=NC3=CC=CC=C3N2C4=CC=CC=N4
C19H15N3
CC1=CC(=CC=C1)C2=NC3=CC=CC=C3N2C4=CC=CC=N4
2-(3-methylphenyl)-1-pyridin-2-ylbenzimidazole
2-(3-methylphenyl)-1-(pyridin-2-yl)-1H-1,3-benzodiazole
null
null
null
InChI=1S/C45H74N12O13/c1-8-25(6)37(43(68)54-29(10-9-17-49-45(47)48)39(64)50-22-35(60)52-33(44(69)70)19-24(4)5)57-40(65)30(15-16-36(61)62)53-42(67)32(20-27-11-13-28(58)14-12-27)56-41(66)31(18-23(2)3)55-38(63)26(7)51-34(59)21-46/h11-14,23-26,29-33,37,58H,8-10,15-22,46H2,1-7H3,(H,50,64)(H,51,59)(H,52,60)(H,53,67)(H,54,68)...
AHGHSNGCOJGMEK-FGIRJONJSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(O)=O
C45H74N12O13
null
null
(2S)-2-{2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)propanamido]-4-methylpentanamido]-3-(4-hydroxyphenyl)propanamido]-4-carboxybutanamido]-3-methylpentanamido]-5-carbamimidamidopentanamido]acetamido}-4-methylpentanoic acid
null
null
null
InChI=1S/C17H27ClN4/c1-7-14-13(9-8-11(2)10-17(4,5)6)15(18)22-16(20-14)19-12(3)21-22/h11H,7-10H2,1-6H3
AHGMOECGSUMNFJ-UHFFFAOYSA-N
CCC1=NC2=NC(C)=NN2C(Cl)=C1CCC(C)CC(C)(C)C
C17H27ClN4
CCC1=NC2=NC(C)=NN2C(Cl)=C1CCC(C)CC(C)(C)C
7-chloro-5-ethyl-2-methyl-6-(3,5,5-trimethylhexyl)-[1,2,4]triazolo[1,5-a]pyrimidine
7-chloro-5-ethyl-2-methyl-6-(3,5,5-trimethylhexyl)-[1,2,4]triazolo[1,5-a]pyrimidine
{"alternativeParents":["CHEMONTID:0001893","CHEMONTID:0001030","CHEMONTID:0000099","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001443","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic ...
{"cn":1}
null
InChI=1S/C40H24N4O/c1-3-11-28(12-4-1)37-42-38(44-39(43-37)32-17-9-15-25-10-7-8-16-31(25)32)30-21-19-26-18-20-27-22-23-34-36(35(27)33(26)24-30)41-40(45-34)29-13-5-2-6-14-29/h1-24H
AHGMTQRSXHUBCA-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=CC4=CC=CC=C43)C5=CC6=C(C=CC7=C6C8=C(C=C7)OC(=N8)C9=CC=CC=C9)C=C5
C40H24N4O
C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=CC4=CC=CC=C43)C5=CC6=C(C=CC7=C6C8=C(C=C7)OC(=N8)C9=CC=CC=C9)C=C5
10-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylnaphtho[1,2-e][1,3]benzoxazole
2-(naphthalen-1-yl)-4-phenyl-6-{2-phenylphenanthro[4,3-d][1,3]oxazol-10-yl}-1,3,5-triazine
null
null
null
InChI=1S/C13H25B10NO2/c1-24(2)8-9-26-11(25)13-12(10-6-4-3-5-7-10)14(13)16(12)17(12)15(12,13)19(13)18(13,14)20(14,16)22(16,17)21(15,17,19)23(18,19,20)22/h3-7,14-23H,8-9H2,1-2H3
AHGOQVCUCCFDGN-UHFFFAOYSA-N
CN(C)CCOC(=O)[C]1234[BH]567[BH]89%10[BH]%11%12%13[BH]585[BH]%118%11[BH]%12%12%14[BH]9%139[BH]16%10[BH]2%129[C]38%14(C1=CC=CC=C1)[BH]475%11
C13H25B10NO2
CN(C)CCOC(=O)[C]1234[BH]567[BH]89%10[BH]%11%12%13[BH]585[BH]%118%11[BH]%12%12%14[BH]9%139[BH]16%10[BH]2%129[C]38%14(C1=CC=CC=C1)[BH]475%11
null
2-(dimethylamino)ethyl 9-phenyl-1λ⁶,2λ⁶,3λ⁶,4λ⁶,5λ⁶,6λ⁶,7λ⁶,10λ⁶,11λ⁶,12λ⁶-decaboranonadecacyclo[5.4.1.0¹,³.0¹,⁴.0²,⁶.0²,⁷.0²,¹².0³,⁵.0³,⁶.0⁴,⁹.0⁴,¹¹.0⁵,⁸.0⁵,⁹.0⁶,⁸.0⁷,¹⁰.0⁸,¹⁰.0⁹,¹¹.0¹⁰,¹².0¹¹,¹²]dodecane-8-carboxylate
null
null
null
InChI=1S/C15H19F2N3O3/c1-4-5-12(21)23-13-15(16,17)9-19(3)14(22)20(13)11-7-6-10(2)8-18-11/h6-8,13H,4-5,9H2,1-3H3
AHGOTFGLDNFFBC-UHFFFAOYSA-N
CCCC(=O)OC1N(C(=O)N(C)CC1(F)F)C1=CC=C(C)C=N1
C15H19F2N3O3
null
null
5,5-difluoro-1-methyl-3-(5-methylpyridin-2-yl)-2-oxo-1,3-diazinan-4-yl butanoate
null
null
null
InChI=1S/C138H228N38O43S/c1-25-69(10)107(136(216)157-75(16)114(194)149-70(11)109(189)145-58-104(186)148-72(13)111(191)159-81(22)138(218)219)175-106(188)57-144-103(185)56-147-121(201)88(42-44-101(142)183)160-105(187)59-146-110(190)71(12)152-122(202)89(43-45-102(143)184)161-115(195)80(21)158-137(217)108(82(23)182)176-135...
AHGPDXVDGQIEMV-JIWUCHLDSA-N
CC[C@H](C)[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C...
C138H228N38O43S
null
null
(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S,3S)-2-(2-{2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(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)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]hexanamido]h...
null
null
null
InChI=1S/C21H22F5N5OS/c1-30(27-13-21(24,25)26)12-19(32)31-9-7-14(8-10-31)11-15-5-6-18(29-28-15)33-20-16(22)3-2-4-17(20)23/h2-6,13-14H,7-12H2,1H3
AHGRITYOPGRPBB-UHFFFAOYSA-N
CN(CC(=O)N1CCC(CC2=CC=C(SC3=C(F)C=CC=C3F)N=N2)CC1)N=CC(F)(F)F
C21H22F5N5OS
null
null
1-[4-({6-[(2,6-difluorophenyl)sulfanyl]pyridazin-3-yl}methyl)piperidin-1-yl]-2-[1-methyl-2-(2,2,2-trifluoroethylidene)hydrazin-1-yl]ethan-1-one
null
null
null
InChI=1S/C24H16N6O2/c25-13-17-12-20-19(14-28-17)21(23(26)31)29-30(20)18-5-1-3-15(11-18)6-8-24(32)9-7-16-4-2-10-27-22(16)24/h1-5,10-12,14,32H,7,9H2,(H2,26,31)
AHGTWOKJRDCXGS-UHFFFAOYSA-N
NC(=O)C1=NN(C2=CC(=NC=C12)C#N)C1=CC(=CC=C1)C#CC1(O)CCC2=CC=CN=C12
C24H16N6O2
C1CC(C2=C1C=CC=N2)(C#CC3=CC(=CC=C3)N4C5=C(C=NC(=C5)C#N)C(=N4)C(=O)N)O
6-cyano-1-[3-[2-(7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-7-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxamide
6-cyano-1-[3-(2-{7-hydroxy-5H,6H,7H-cyclopenta[b]pyridin-7-yl}ethynyl)phenyl]-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
null
{"us":1,"wo":1}
null
InChI=1S/C26H21BrClF6N3O3/c1-3-15-12-18(24(29,25(27,30)31)26(32,33)34)13-20(28)21(15)35-22(38)16-7-9-19(10-8-16)37(4-2)23(39)17-6-5-11-36(40)14-17/h5-14H,3-4H2,1-2H3,(H,35,38)
AHGVVJUDTVLDQW-UHFFFAOYSA-N
CCN(C(=O)C1=C[N](=O)=CC=C1)C1=CC=C(C=C1)C(=O)NC1=C(CC)C=C(C=C1Cl)C(F)(C(F)(F)F)C(F)(F)Br
C26H21BrClF6N3O3
null
null
N-(4-{[4-(1-bromo-1,1,2,3,3,3-hexafluoropropan-2-yl)-2-chloro-6-ethylphenyl]carbamoyl}phenyl)-N-ethyl-1-oxo-1λ⁵-pyridine-3-carboxamide
null
null
null
InChI=1S/C73H110N24O17/c1-39(2)57(68(111)90-50(22-14-30-84-72(78)79)63(106)92-52(33-42-16-7-5-8-17-42)64(107)89-49(21-13-29-83-71(76)77)62(105)91-51(70(113)114)23-15-31-85-73(80)81)96-59(102)40(3)87-61(104)48(20-11-12-28-74)88-67(110)55(36-56(100)101)94-65(108)53(34-43-18-9-6-10-19-43)93-66(109)54(35-45-37-82-38-86-45)...
AHGWTELTJJLSAB-OYTTWJROSA-N
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C73H110N24O17
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanamido]-3-(1H-imidazol-5-yl)propanamido]-3-phenylpropanamido]-3-carboxypropanamido]hexanamido]propanamido]-3-methylbutanamido]-5-carbamimidamidopentanamido]-3-phen...
null
null
null
InChI=1S/C10H12O2/c1-3-8(2)9(7-11)10-5-4-6-12-10/h3-9H,1H2,2H3
AHGXDTBQHMBBJP-UHFFFAOYSA-N
CC(C=C)C(C=O)C1=CC=CO1
C10H12O2
CC(C=C)C(C=O)C1=CC=CO1
2-(furan-2-yl)-3-methylpent-4-enal
2-(furan-2-yl)-3-methylpent-4-enal
{"alternativeParents":["CHEMONTID:0000076","CHEMONTID:0004140","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0000124"],"directParent":"CHEMONTID:0004144","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","substituents":["Heteroaromatic compound","Furan"...
null
null
InChI=1S/C27H31ClN2O5/c1-10-19-20(17-13-16(28)12-15(3)18(17)14-27(19,7)8)21-22(34-25(32)35-26(4,5)6)23(33-9)29-30(11-2)24(21)31/h1,12-13H,11,14H2,2-9H3
AHGXNORVDFVDLF-UHFFFAOYSA-N
CCN1N=C(OC)C(OC(=O)OC(C)(C)C)=C(C1=O)C1=C(C#C)C(C)(C)CC2=C(C)C=C(Cl)C=C12
C27H31ClN2O5
null
null
tert-butyl 5-(7-chloro-2-ethynyl-3,3,5-trimethyl-3,4-dihydronaphthalen-1-yl)-1-ethyl-3-methoxy-6-oxo-1,6-dihydropyridazin-4-yl carbonate
null
null
null
InChI=1S/C34H37N7O2/c1-5-30(43)37-29-18-25(7-6-22(29)2)32-31-23(3)28(26-19-36-41(21-26)16-17-42)20-35-34(31)38-33(32)24-8-10-27(11-9-24)40-14-12-39(4)13-15-40/h5-11,18-21,42H,1,12-17H2,2-4H3,(H,35,38)(H,37,43)
AHHAMZNWIRPRAF-UHFFFAOYSA-N
CC1=C(C=C(C=C1)C2=C(NC3=NC=C(C(=C23)C)C4=CN(N=C4)CCO)C5=CC=C(C=C5)N6CCN(CC6)C)NC(=O)C=C
C34H37N7O2
CC1=C(C=C(C=C1)C2=C(NC3=NC=C(C(=C23)C)C4=CN(N=C4)CCO)C5=CC=C(C=C5)N6CCN(CC6)C)NC(=O)C=C
N-[5-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylphenyl]prop-2-enamide
N-(5-{5-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]-4-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}-2-methylphenyl)prop-2-enamide
null
null
null
InChI=1S/C10H12N2O/c1-8(7-13)6-12-10-5-3-2-4-9(10)11/h2-7,12H,11H2,1H3
AHHDBUKIRBKTJG-UHFFFAOYSA-N
CC(C=O)=CNC1=C(N)C=CC=C1
C10H12N2O
CC(=CNC1=CC=CC=C1N)C=O
3-(2-aminoanilino)-2-methylprop-2-enal
3-[(2-aminophenyl)amino]-2-methylprop-2-enal
{"alternativeParents":["CHEMONTID:0002458","CHEMONTID:0003890","CHEMONTID:0002436","CHEMONTID:0000470","CHEMONTID:0004218","CHEMONTID:0002450","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0000124"],"directParent":"CHEMONTID:0000284","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C22H17BrF4N6O/c1-11-15(9-32(2)30-11)21(34)29-18-6-4-12(24)8-14(18)17-7-5-13(20(23)28-17)16-10-33(3)31-19(16)22(25,26)27/h4-10H,1-3H3,(H,29,34)
AHHFASYHRSUTPT-UHFFFAOYSA-N
CN1C=C(C(=O)NC2=C(C=C(F)C=C2)C2=NC(Br)=C(C=C2)C2=CN(C)N=C2C(F)(F)F)C(C)=N1
C22H17BrF4N6O
null
null
N-(2-{6-bromo-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridin-2-yl}-4-fluorophenyl)-1,3-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C30H22N4/c1-19-11-15-21(16-12-19)31-27-23-7-3-5-9-25(23)33-29(27)30-28(24-8-4-6-10-26(24)34-30)32-22-17-13-20(2)14-18-22/h3-18H,1-2H3
AHHFDZBSBMIWGY-UHFFFAOYSA-N
CC1=CC=C(C=C1)N=C2C3=CC=CC=C3N=C2C4=NC5=CC=CC=C5C4=NC6=CC=C(C=C6)C
C30H22N4
CC1=CC=C(C=C1)N=C2C3=CC=CC=C3N=C2C4=NC5=CC=CC=C5C4=NC6=CC=C(C=C6)C
N-(4-methylphenyl)-2-[3-(4-methylphenyl)iminoindol-2-yl]indol-3-imine
N3,N3'-bis(4-methylphenyl)-3H,3'H-[2,2'-biindole]-3,3'-diimine
null
null
null
InChI=1S/C23H23Cl2N9OS/c1-3-4-7-27-23(36)17-10-15(24)9-14(2)20(17)30-22(35)19-11-16(12-33-29-13-28-32-33)31-34(19)21-18(25)6-5-8-26-21/h5-6,8-11,13H,3-4,7,12H2,1-2H3,(H,27,36)(H,30,35)
AHHGFZWXWGVDFA-UHFFFAOYSA-N
CCCCNC(=S)C1=C(NC(=O)C2=CC(CN3N=CN=N3)=NN2C2=C(Cl)C=CC=N2)C(C)=CC(Cl)=C1
C23H23Cl2N9OS
null
null
N-[2-(butylcarbamothioyl)-4-chloro-6-methylphenyl]-1-(3-chloropyridin-2-yl)-3-[(2H-1,2,3,4-tetrazol-2-yl)methyl]-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C21H18ClF3N6O3/c1-11(27-19(32)16-17(21(23,24)25)29-30(2)18(16)22)8-12-4-5-14(9-13(12)10-26)31-7-6-15(28-31)20(33)34-3/h4-7,9,11H,8H2,1-3H3,(H,27,32)
AHHLWXMDYANOPU-UHFFFAOYSA-N
COC(=O)C1=NN(C=C1)C1=CC(C#N)=C(CC(C)NC(=O)C2=C(Cl)N(C)N=C2C(F)(F)F)C=C1
C21H18ClF3N6O3
COC(=O)C1=NN(C=C1)C1=CC(C#N)=C(CC(C)NC(=O)C2=C(Cl)N(C)N=C2C(F)(F)F)C=C1
null
methyl 1-[4-(2-{[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]formamido}propyl)-3-cyanophenyl]-1H-pyrazole-3-carboxylate
null
null
null
InChI=1S/C30H28N6O3/c1-17-20-6-3-4-8-23(20)34-27(33-17)16-32-29(38)19-9-11-24-25(15-19)36-28(35-24)22-14-18(10-12-26(22)37)21-7-5-13-31-30(21)39-2/h5,7,9-15,37H,3-4,6,8,16H2,1-2H3,(H,32,38)(H,35,36)
AHHMWWKNJUDGJP-UHFFFAOYSA-N
CC1=C2CCCCC2=NC(=N1)CNC(=O)C3=CC4=C(C=C3)N=C(N4)C5=C(C=CC(=C5)C6=C(N=CC=C6)OC)O
C30H28N6O3
CC1=C2CCCCC2=NC(=N1)CNC(=O)C3=CC4=C(C=C3)N=C(N4)C5=C(C=CC(=C5)C6=C(N=CC=C6)OC)O
2-[2-hydroxy-5-(2-methoxypyridin-3-yl)phenyl]-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3H-benzimidazole-5-carboxamide
2-[2-hydroxy-5-(2-methoxypyridin-3-yl)phenyl]-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-1,3-benzodiazole-6-carboxamide
null
{"wo":1,"ep":1,"us":2}
null
InChI=1S/C39H67N9O11/c1-19(2)16-26(36(56)43-23(9)33(53)41-17-29(50)42-24(10)34(54)46-27(18-49)20(3)4)45-37(57)28-12-11-15-48(28)39(59)32(22(7)8)47-35(55)25(13-14-30(51)52)44-38(58)31(40)21(5)6/h18-28,31-32H,11-17,40H2,1-10H3,(H,41,53)(H,42,50)(H,43,56)(H,44,58)(H,45,57)(H,46,54)(H,47,55)(H,51,52)/t23-,24-,25-,26-,27+,2...
AHHOJFGGTKNPOA-YFRAQAEVSA-N
CC(C)C[C@H](N=C(O)[C@@H]1CCCN1C(=O)[C@@H](N=C(O)[C@H](CCC(O)=O)N=C(O)[C@@H](N)C(C)C)C(C)C)C(O)=N[C@@H](C)C(O)=NCC(O)=N[C@@H](C)C(O)=N[C@H](C=O)C(C)C
C39H67N9O11
CC(C)CC(C(=O)NC(C)C(=O)NCC(=O)NC(C)C(=O)NC(C=O)C(C)C)NC(=O)C1CCCN1C(=O)C(C(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)N
(4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-[[(2S)-3-methyl-1-[(2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
null
null
null
null
InChI=1S/C9H18O5/c1-5-14-8(10)6-7-9(11-2,12-3)13-4/h5-7H2,1-4H3
AHHOVTMOYLILKA-UHFFFAOYSA-N
CCOC(=O)CCC(OC)(OC)OC
C9H18O5
CCOC(=O)CCC(OC)(OC)OC
ethyl 4,4,4-trimethoxybutanoate
ethyl 4,4,4-trimethoxybutanoate
{"alternativeparents":["CHEMONTID:0000324","CHEMONTID:0001237","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0000323","directparent":"CHEMONTID:0002926","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic acyclic ...
null
null
InChI=1S/C16H9NO3/c18-16(19)13-9-5-1-3-7-11(9)17-14-10-6-2-4-8-12(10)20-15(13)14/h1-8H,(H,18,19)
AHHRDZYEGQFTAF-UHFFFAOYSA-N
OC(=O)C1=C2OC3=CC=CC=C3C2=NC2=CC=CC=C12
C16H9NO3
C1=CC=C2C(=C1)C(=C3C(=N2)C4=CC=CC=C4O3)C(=O)O
[1]benzofuro[3,2-b]quinoline-11-carboxylic acid
17-oxa-9-azatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaene-2-carboxylic acid
{"alternativeparents":["CHEMONTID:0002374","CHEMONTID:0002414","CHEMONTID:0000301","CHEMONTID:0004407","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001205","CHEMONTID:0001137","CHEMONTID:0004150","CHEMONTID:0003940","CHEMONTID:0000278","CHEMONTID:000032...
null
null
InChI=1S/C17H10ClF5N2O/c1-7-14(15-11(21)4-9(20)5-12(15)22)17(25(2)24-7)26-16-10(18)3-8(19)6-13(16)23/h3-6H,1-2H3
AHHRHCXSPLDOLA-UHFFFAOYSA-N
CN1N=C(C)C(=C1OC1=C(Cl)C=C(F)C=C1F)C1=C(F)C=C(F)C=C1F
C17H10ClF5N2O
null
null
5-(2-chloro-4,6-difluorophenoxy)-1,3-dimethyl-4-(2,4,6-trifluorophenyl)-1H-pyrazole
null
null
null
InChI=1S/C23H23FN4O5S/c1-5-34-21-10-15(24)9-19(28-23(29)27(2)25-26-28)18(21)13-33-22-8-14(12-32-22)17-7-6-16(30-3)11-20(17)31-4/h6-12H,5,13H2,1-4H3
AHHSUIAPUBKDFZ-UHFFFAOYSA-N
CCSC1=CC(F)=CC(N2N=NN(C)C2=O)=C1COC1=CC(=CO1)C1=C(OC)C=C(OC)C=C1
C23H23FN4O5S
null
null
1-[2-({[4-(2,4-dimethoxyphenyl)furan-2-yl]oxy}methyl)-3-(ethylsulfanyl)-5-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C40H36N6O6.2CH4O3S/c1-21-13-33(51-43-21)27-15-25-7-5-9-29-35(25)31(17-27)39(49)45(37(29)47)23(3)19-41-11-12-42-20-24(4)46-38(48)30-10-6-8-26-16-28(34-14-22(2)44-52-34)18-32(36(26)30)40(46)50;2*1-5(2,3)4/h5-10,13-18,23-24,41-42H,11-12,19-20H2,1-4H3;2*1H3,(H,2,3,4)/t23-,24-;;/m1../s1
AHHUPBOEESQURR-NILKIKDOSA-N
C[S](O)(=O)=O.C[S](O)(=O)=O.C[C@H](CNCCNC[C@@H](C)N1C(=O)C2=CC=CC3=C2C(=CC(=C3)C2=CC(C)=NO2)C1=O)N1C(=O)C2=CC=CC3=C2C(=CC(=C3)C2=CC(C)=NO2)C1=O
C42H44N6O12S2
null
null
7-(3-methyl-1,2-oxazol-5-yl)-3-[(2R)-1-[(2-{[(2R)-2-[7-(3-methyl-1,2-oxazol-5-yl)-2,4-dioxo-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5,7,9(13),10-pentaen-3-yl]propyl]amino}ethyl)amino]propan-2-yl]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione; bis(methanesulfonic acid)
null
null
null
InChI=1S/C16H13NO4S/c1-11-2-5-14(6-3-11)22(20,21)15(10-17)9-12-8-13(18)4-7-16(12)19/h2-9,18-19H,1H3
AHHXRDWVGFHADA-UHFFFAOYSA-N
CC1=CC=C(C=C1)[S](=O)(=O)C(=CC1=C(O)C=CC(O)=C1)C#N
C16H13NO4S
null
null
3-(2,5-dihydroxyphenyl)-2-(4-methylbenzenesulfonyl)prop-2-enenitrile
null
null
null
InChI=1S/C19H19Br/c20-19-4-2-1-3-17(19)14-7-9-15(10-8-14)18-12-13-5-6-16(18)11-13/h1-4,7-10,13,16,18H,5-6,11-12H2
AHHYJISLRZBCLP-UHFFFAOYSA-N
C1CC2CC1CC2C3=CC=C(C=C3)C4=CC=CC=C4Br
C19H19Br
C1CC2CC1CC2C3=CC=C(C=C3)C4=CC=CC=C4Br
2-[4-(2-bromophenyl)phenyl]bicyclo[2.2.1]heptane
4'-{bicyclo[2.2.1]heptan-2-yl}-2-bromo-1,1'-biphenyl
null
null
null
InChI=1S/C24H37NO2/c1-5-6-7-8-9-10-11-12-13-14-15-22-18(2)24(27-20(4)26)19(3)23(25-22)21-16-17-21/h9-10,21H,5-8,11-17H2,1-4H3
AHHYZJNFVFKCQZ-UHFFFAOYSA-N
CCCCCC=CCCCCCC1=NC(C2CC2)=C(C)C(OC(C)=O)=C1C
C24H37NO2
null
null
2-cyclopropyl-6-(dodec-6-en-1-yl)-3,5-dimethylpyridin-4-yl acetate
null
null
null
InChI=1S/C48H62N6O9/c1-28(2)21-38(45(49)60)54-47(62)40(22-29-7-5-4-6-8-29)52-43(58)26-50-42(57)25-51-46(61)39(23-30-9-12-32(55)13-10-30)53-44(59)27-63-33-14-16-34-31(24-33)11-15-36-35(34)19-20-48(3)37(36)17-18-41(48)56/h4-10,12-14,16,24,28,35-41,55-56H,11,15,17-23,25-27H2,1-3H3,(H2,49,60)(H,50,57)(H,51,61)(H,52,58)(H,5...
AHIBFGKGZFYVOD-OGCIQJICSA-N
CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)COC3=CC4=C(C=C3)[C@H]5CC[C@]6([C@H]([C@@H]5CC4)CC[C@@H]6O)C
C48H62N6O9
CC(C)CC(C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)NC(=O)COC3=CC4=C(C=C3)C5CCC6(C(C5CC4)CCC6O)C
(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
null
null
null
null
InChI=1S/C10H7BrN2O2/c11-7-1-4-10(15)13(6-7)8-2-3-9(14)12-5-8/h1-6H,(H,12,14)
AHIDYSRAYJINHK-UHFFFAOYSA-N
BrC1=CN(C(=O)C=C1)C1=CNC(=O)C=C1
C10H7BrN2O2
C1=CC(=O)NC=C1N2C=C(C=CC2=O)Br
5-bromo-1-(6-oxo-1H-pyridin-3-yl)pyridin-2-one
5-bromo-1'H,2H,6'H-[1,3'-bipyridine]-2,6'-dione
{"alternativeParents":["CHEMONTID:0000367","CHEMONTID:0001029","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001160","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C20H19ClFN5O6S/c1-9(2)23-32-16(29)20(4)8-14(24-33-20)11-6-15(13(22)7-12(11)21)27-17(30)25(5)19(34)26(10(3)28)18(27)31/h6-7H,8H2,1-5H3
AHIHIBQWXWTMPE-UHFFFAOYSA-N
CN1C(=O)N(C(=O)N(C(C)=O)C1=S)C1=CC(C2=NOC(C)(C2)C(=O)ON=C(C)C)=C(Cl)C=C1F
C20H19ClFN5O6S
CN1C(=O)N(C(=O)N(C(C)=O)C1=S)C1=CC(C2=NOC(C)(C2)C(=O)ON=C(C)C)=C(Cl)C=C1F
null
(propan-2-ylidene)amino 3-[5-(3-acetyl-5-methyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-2-chloro-4-fluorophenyl]-5-methyl-4,5-dihydro-1,2-oxazole-5-carboxylate
null
null
null
InChI=1S/C41H40F2O5/c42-41(43,35-24-14-5-15-25-35)40-39(47-29-34-22-12-4-13-23-34)38(46-28-33-20-10-3-11-21-33)37(45-27-32-18-8-2-9-19-32)36(48-40)30-44-26-31-16-6-1-7-17-31/h1-25,36-40H,26-30H2/t36-,37+,38+,39-,40-/m1/s1
AHIJSMVONNWTKA-IERCXCISSA-N
FC(F)([C@@H]1O[C@H](COCC2=CC=CC=C2)[C@H](OCC2=CC=CC=C2)[C@H](OCC2=CC=CC=C2)[C@H]1OCC1=CC=CC=C1)C1=CC=CC=C1
C41H40F2O5
null
null
(2R,3S,4S,5R,6R)-3,4,5-tris(benzyloxy)-2-[(benzyloxy)methyl]-6-[difluoro(phenyl)methyl]oxane
null
null
null
InChI=1S/C21H23BrO4S/c1-11-6-12(22)7-16(26-5)18(11)19-15(23)9-14(20(19)24)21(2,3)17-8-13(25-4)10-27-17/h6-8,10,14,19H,9H2,1-5H3
AHIJVTDOGZGNLQ-UHFFFAOYSA-N
COC1=CSC(=C1)C(C)(C)C1CC(=O)C(C1=O)C1=C(OC)C=C(Br)C=C1C
C21H23BrO4S
null
null
2-(4-bromo-2-methoxy-6-methylphenyl)-4-[2-(4-methoxythiophen-2-yl)propan-2-yl]cyclopentane-1,3-dione
null
null
null
InChI=1S/C28H33N3O/c1-4-25-27(24-16-17-24)30-26(18-29-31(5-2)19-22-12-8-6-9-13-22)21(3)28(25)32-20-23-14-10-7-11-15-23/h6-15,18,24H,4-5,16-17,19-20H2,1-3H3
AHIKBYCWALNSTR-UHFFFAOYSA-N
CCN(CC1=CC=CC=C1)N=CC1=NC(C2CC2)=C(CC)C(OCC2=CC=CC=C2)=C1C
C28H33N3O
null
null
2-[(2-benzyl-2-ethylhydrazin-1-ylidene)methyl]-4-(benzyloxy)-6-cyclopropyl-5-ethyl-3-methylpyridine
null
null
null
InChI=1S/C27H23F9N2O/c28-25(29,30)18-9-17(10-19(11-18)26(31,32)33)24(27(34,35)36)12-22(37-13-24)16-6-7-20-15(8-16)2-1-3-21(20)38-23(39)14-4-5-14/h6-11,14,21H,1-5,12-13H2,(H,38,39)
AHILNIHXHBGTEW-UHFFFAOYSA-N
FC(F)(F)C1=CC(=CC(=C1)C(F)(F)F)C1(CN=C(C1)C1=CC=C2C(CCCC2=C1)NC(=O)C1CC1)C(F)(F)F
C27H23F9N2O
null
null
N-(6-{3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl}-1,2,3,4-tetrahydronaphthalen-1-yl)cyclopropanecarboxamide
null
null
null
InChI=1S/C25H30BrClN2O3/c1-7-9-15-13-25(5,6)18-11-10-16(26)12-17(18)19(15)20-21(32-24(31)14(3)4)22(27)28-29(8-2)23(20)30/h10-12,14H,7-9,13H2,1-6H3
AHIMYPXRYVLVIU-UHFFFAOYSA-N
CCCC1=C(C2=CC(Br)=CC=C2C(C)(C)C1)C1=C(OC(=O)C(C)C)C(Cl)=NN(CC)C1=O
C25H30BrClN2O3
CCCC1=C(C2=CC(Br)=CC=C2C(C)(C)C1)C1=C(OC(=O)C(C)C)C(Cl)=NN(CC)C1=O
null
5-(7-bromo-4,4-dimethyl-2-propyl-3,4-dihydronaphthalen-1-yl)-3-chloro-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C24H30N2O/c1-16-11-12-20-19(15-16)17-9-7-8-10-18(17)22(25-20)24(5,6)14-13-21(27)26-23(2,3)4/h7-12,15H,13-14H2,1-6H3,(H,26,27)
AHIQTJUQZOUYNO-UHFFFAOYSA-N
CC1=CC2=C3C=CC=CC3=C(N=C2C=C1)C(C)(C)CCC(=O)NC(C)(C)C
C24H30N2O
CC1=CC2=C3C=CC=CC3=C(N=C2C=C1)C(C)(C)CCC(=O)NC(C)(C)C
null
N-tert-butyl-4-methyl-4-(2-methylphenanthridin-6-yl)pentanamide
null
null
null
InChI=1S/C46H29NO/c1-3-13-31(14-4-1)43-44-40-29-33(25-28-36(40)35-17-7-8-20-39(35)46(44)48-45(43)32-15-5-2-6-16-32)30-23-26-34(27-24-30)47-41-21-11-9-18-37(41)38-19-10-12-22-42(38)47/h1-29H
AHIRSLOQBFULHH-UHFFFAOYSA-N
O1C(=C(C2=C3C=C(C=CC3=C3C=CC=CC3=C12)C1=CC=C(C=C1)N1C2=CC=CC=C2C2=CC=CC=C12)C1=CC=CC=C1)C1=CC=CC=C1
C46H29NO
C1=CC=C(C=C1)C2=C(OC3=C2C4=C(C=CC(=C4)C5=CC=C(C=C5)N6C7=CC=CC=C7C8=CC=CC=C86)C9=CC=CC=C93)C1=CC=CC=C1
9-[4-(2,3-diphenylphenanthro[9,10-b]furan-5-yl)phenyl]carbazole
9-(4-{2,3-diphenylphenanthro[9,10-b]furan-5-yl}phenyl)-9H-carbazole
null
null
null
InChI=1S/C26H31N3O4/c1-5-33-26(31)24-18(3)27-23(25(24)30)15-21-14-17(2)29(19(21)4)22-8-6-20(7-9-22)16-28-10-12-32-13-11-28/h6-9,14-15,27H,5,10-13,16H2,1-4H3/b23-15+
AHIVWYKJOBQSDJ-HZHRSRAPSA-N
CCOC(=O)C1=C(C)N\C(=C\C2=C(C)N(C(C)=C2)C2=CC=C(CN3CCOCC3)C=C2)C1=O
C26H31N3O4
CCOC(=O)C1=C(C)N/C(=C/c2cc(C)n(-c3ccc(CN4CCOCC4)cc3)c2C)C1=O
ethyl (5E)-5-[[2,5-dimethyl-1-[4-(morpholin-4-ylmethyl)phenyl]pyrrol-3-yl]methylidene]-2-methyl-4-oxo-1H-pyrrole-3-carboxylate
ethyl (5E)-5-[(2,5-dimethyl-1-{4-[(morpholin-4-yl)methyl]phenyl}-1H-pyrrol-3-yl)methylidene]-2-methyl-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
{"alternativeParents":["CHEMONTID:0000185","CHEMONTID:0002673","CHEMONTID:0003899","CHEMONTID:0000392","CHEMONTID:0003890","CHEMONTID:0000091","CHEMONTID:0003626","CHEMONTID:0004144","CHEMONTID:0000347","CHEMONTID:0002239","CHEMONTID:0003487","CHEMONTID:0000470","CHEMONTID:0002228","CHEMONTID:0001167","CHEMONTID:000413...
null
null
InChI=1S/C19H20F3NO4S/c1-17(2,3)27-14-6-4-5-13(9-14)18(11-26-18)15-7-8-23-10-16(15)28(24,25)12-19(20,21)22/h4-10H,11-12H2,1-3H3
AHIWDXBSEMQRBU-UHFFFAOYSA-N
CC(C)(C)OC1=CC=CC(=C1)C1(CO1)C1=CC=NC=C1[S](=O)(=O)CC(F)(F)F
C19H20F3NO4S
null
null
4-{2-[3-(tert-butoxy)phenyl]oxiran-2-yl}-3-(2,2,2-trifluoroethanesulfonyl)pyridine
null
null
null
InChI=1S/C23H30N4O5.2ClH/c24-23(30)27(31)16-18-6-8-20(9-7-18)22(19-4-2-1-3-5-19)26-12-10-25(11-13-26)14-15-32-17-21(28)29;;/h1-9,22,31H,10-17H2,(H2,24,30)(H,28,29);2*1H
AHIWGSUVUSNFNR-UHFFFAOYSA-N
Cl.Cl.NC(=O)N(O)CC1=CC=C(C=C1)C(N1CCN(CCOCC(O)=O)CC1)C1=CC=CC=C1
C23H32Cl2N4O5
Cl.Cl.NC(=O)N(O)CC1=CC=C(C=C1)C(N1CCN(CCOCC(O)=O)CC1)C1=CC=CC=C1
null
2-(2-{4-[(4-{[carbamoyl(hydroxy)amino]methyl}phenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid dihydrochloride
null
null
null
InChI=1S/C25H24BrN5O3/c1-17-2-4-18(5-3-17)23(32)29-12-10-25(34,11-13-29)15-30-16-27-22-21(24(30)33)14-28-31(22)20-8-6-19(26)7-9-20/h2-9,14,16,34H,10-13,15H2,1H3
AHIWLXWLEMRZSX-UHFFFAOYSA-N
CC1=CC=C(C=C1)C(=O)N1CCC(O)(CN2C=NC3=C(C=NN3C3=CC=C(Br)C=C3)C2=O)CC1
C25H24BrN5O3
CC1=CC=C(C=C1)C(=O)N2CCC(CC2)(CN3C=NC4=C(C3=O)C=NN4C5=CC=C(C=C5)Br)O
1-(4-bromophenyl)-5-[[4-hydroxy-1-(4-methylbenzoyl)piperidin-4-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-one
1-(4-bromophenyl)-5-{[4-hydroxy-1-(4-methylbenzoyl)piperidin-4-yl]methyl}-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
null
{"wo":1,"us":1}
null
InChI=1S/C23H22FN5O5S/c1-35(32)23-18(19(28-34-23)14-10-15(20(25)26)12-16(24)11-14)21(30)27-17-4-2-13(3-5-17)22(31)29-6-8-33-9-7-29/h2-5,10-12H,6-9H2,1H3,(H3,25,26)(H,27,30)
AHIYTWRKHBKTCX-UHFFFAOYSA-N
C[S](=O)C1=C(C(=O)NC2=CC=C(C=C2)C(=O)N2CCOCC2)C(=NO1)C1=CC(=CC(F)=C1)C(N)=N
C23H22FN5O5S
null
null
3-(3-carbamimidoyl-5-fluorophenyl)-5-methanesulfinyl-N-[4-(morpholine-4-carbonyl)phenyl]-1,2-oxazole-4-carboxamide
null
null
null
InChI=1S/C17H15F3N6O3S/c1-2-30(28,29)13-7-11(24-4-3-21-10-24)8-22-15(13)25-5-6-26-14(16(25)27)12(9-23-26)17(18,19)20/h3-4,7-10H,2,5-6H2,1H3
AHJCUROFUOKDBO-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)N1C=CN=C1)N1CCN2N=CC(=C2C1=O)C(F)(F)F
C17H15F3N6O3S
null
null
5-[3-(ethanesulfonyl)-5-(1H-imidazol-1-yl)pyridin-2-yl]-3-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-4-one
null
null
null
InChI=1S/C24H34O5/c1-6-17-12-18(27-7-2)8-15(3)22(17)23-19(25)9-16(10-20(23)26)11-21-28-13-24(4,5)14-29-21/h8,12,16,21,25H,6-7,9-11,13-14H2,1-5H3
AHJISWYUAVDLAW-UHFFFAOYSA-N
CCOC1=CC(CC)=C(C(C)=C1)C1=C(O)CC(CC2OCC(C)(C)CO2)CC1=O
C24H34O5
null
null
5-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-2-(4-ethoxy-2-ethyl-6-methylphenyl)-3-hydroxycyclohex-2-en-1-one
null
null
null