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chemical-structure

Dataset card Data Studio Files
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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/C28H27NO4/c1-19(21-9-11-23(12-10-21)22-7-5-4-6-8-22)20(2)26(24-13-15-25(32-3)16-14-24)27(30)29-17-18-33-28(29)31/h4-16,20,26H,1,17-18H2,2-3H3/t20-,26-/m1/s1
AEIKUKKAEIITNI-FQRUVTKNSA-N
COC1=CC=C(C=C1)[C@@H]([C@H](C)C(=C)C1=CC=C(C=C1)C1=CC=CC=C1)C(=O)N1CCOC1=O
C28H27NO4
null
null
3-[(2R,3S)-4-{[1,1'-biphenyl]-4-yl}-2-(4-methoxyphenyl)-3-methylpent-4-enoyl]-1,3-oxazolidin-2-one
null
null
null
InChI=1S/C21H29N3O4/c1-27-18(25)7-8-22-20-14-21(15-20,16-20)24-11-9-23(10-12-24)19(26)28-13-17-5-3-2-4-6-17/h2-6,22H,7-16H2,1H3
AEINMEOQRYYJOC-UHFFFAOYSA-N
COC(=O)CCNC12CC(C1)(C2)N1CCN(CC1)C(=O)OCC1=CC=CC=C1
C21H29N3O4
COC(=O)CCNC12CC(C1)(C2)N1CCN(CC1)C(=O)OCC1=CC=CC=C1
null
benzyl 4-{3-[(3-methoxy-3-oxopropyl)amino]bicyclo[1.1.1]pentan-1-yl}piperazine-1-carboxylate
null
null
null
InChI=1S/C37H26N4/c1-2-34-39-36-28-17-9-8-12-24(28)20-21-32(36)41(34)33-23-27-16-7-6-15-26(27)22-30(33)35-29-18-10-11-19-31(29)38-37(40-35)25-13-4-3-5-14-25/h3-23H,2H2,1H3
AEISMZRVGUCPFC-UHFFFAOYSA-N
CCC1=NC2=C(C=CC3=CC=CC=C23)N1C1=CC2=C(C=CC=C2)C=C1C1=NC(=NC2=C1C=CC=C2)C1=CC=CC=C1
C37H26N4
CCC1=NC2=C(C=CC3=CC=CC=C23)N1C1=CC2=C(C=CC=C2)C=C1C1=NC(=NC2=C1C=CC=C2)C1=CC=CC=C1
null
4-(3-{2-ethyl-3H-naphtho[1,2-d]imidazol-3-yl}naphthalen-2-yl)-2-phenylquinazoline
null
null
null
InChI=1S/C28H49N11O12S3/c29-4-2-1-3-15(36-21(43)7-32-24(47)14(30)11-52)25(48)33-5-19(41)31-6-20(42)38-17(12-53)26(49)34-8-22(44)37-16(10-40)28(51)39-18(13-54)27(50)35-9-23(45)46/h14-18,40,52-54H,1-13,29-30H2,(H,31,41)(H,32,47)(H,33,48)(H,34,49)(H,35,50)(H,36,43)(H,37,44)(H,38,42)(H,39,51)(H,45,46)/t14-,15-,16-,17-,18-/...
AEIUERFHEWYCTL-ATIWLJMLSA-N
NCCCC[C@H](NC(=O)CNC(=O)[C@@H](N)CS)C(=O)NCC(=O)NCC(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)NCC(O)=O
C28H49N11O12S3
null
null
2-[(2R)-2-[(2S)-2-{2-[(2R)-2-(2-{2-[(2S)-6-amino-2-{2-[(2R)-2-amino-3-sulfanylpropanamido]acetamido}hexanamido]acetamido}acetamido)-3-sulfanylpropanamido]acetamido}-3-hydroxypropanamido]-3-sulfanylpropanamido]acetic acid
null
null
null
InChI=1S/C28H28N8O2S/c1-3-30-16-20-7-4-5-10-23(20)18-11-13-21(14-12-18)32-26(37)24-27(39(2)38)31-17-36(24)22-9-6-8-19(15-22)25-33-28(29)35-34-25/h4-15,17,30H,3,16H2,1-2H3,(H,32,37)(H3,29,33,34,35)
AEJBGIHXDFBPGW-UHFFFAOYSA-N
CCNCC1=C(C=CC=C1)C1=CC=C(NC(=O)C2=C(N=CN2C2=CC(=CC=C2)C2=NN=C(N)N2)[S](C)=O)C=C1
C28H28N8O2S
null
null
1-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-N-{2'-[(ethylamino)methyl]-[1,1'-biphenyl]-4-yl}-4-methanesulfinyl-1H-imidazole-5-carboxamide
null
null
null
InChI=1S/C24H22F3N3O3S/c1-2-34(32,33)15-16-7-9-30(10-8-16)23(31)22-12-18(13-28)21(11-19(22)14-29)17-3-5-20(6-4-17)24(25,26)27/h3-6,11-12,16H,2,7-10,15H2,1H3
AEJBNHIFLDUATP-UHFFFAOYSA-N
CC[S](=O)(=O)CC1CCN(CC1)C(=O)C1=CC(C#N)=C(C=C1C#N)C1=CC=C(C=C1)C(F)(F)F
C24H22F3N3O3S
null
null
4-{4-[(ethanesulfonyl)methyl]piperidine-1-carbonyl}-4'-(trifluoromethyl)-[1,1'-biphenyl]-2,5-dicarbonitrile
null
null
null
InChI=1S/C39H38Cl2FN5O4/c1-3-51-32-17-29(34(41)35(42)30(32)19-45-39(12-13-39)38(49)50)27-7-4-6-26(22(27)2)28-8-5-9-31(33(28)40)46-37-36-24(10-14-43-37)16-23(18-44-36)20-47-15-11-25(48)21-47/h4-10,14,16-18,25,45,48H,3,11-13,15,19-21H2,1-2H3,(H,43,46)(H,49,50)
AEJCSAKFIUWURT-UHFFFAOYSA-N
CCOC1=C(C(=C(C(=C1)C2=CC=CC(=C2C)C3=C(C(=CC=C3)NC4=NC=CC5=CC(=CN=C54)CN6CCC(C6)O)Cl)Cl)F)CNC7(CC7)C(=O)O
C39H38Cl2FN5O4
CCOC1=C(C(=C(C(=C1)C2=CC=CC(=C2C)C3=C(C(=CC=C3)NC4=NC=CC5=CC(=CN=C54)CN6CCC(C6)O)Cl)Cl)F)CNC7(CC7)C(=O)O
1-[[3-chloro-4-[3-[2-chloro-3-[[3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-6-ethoxy-2-fluorophenyl]methylamino]cyclopropane-1-carboxylic acid
1-[({3-chloro-4-[2'-chloro-3'-({3-[(3-hydroxypyrrolidin-1-yl)methyl]-1,7-naphthyridin-8-yl}amino)-2-methyl-[1,1'-biphenyl]-3-yl]-6-ethoxy-2-fluorophenyl}methyl)amino]cyclopropane-1-carboxylic acid
null
null
null
InChI=1S/C25H27N5O4/c1-27-29-16-6-5-7-17(12-16)30-24(18-8-3-4-9-21(18)34-2)28-14-20(25(30)33)23(32)19(13-26)22(31)15-10-11-15/h3-4,8-9,14-15,17,27,31H,5-7,10-12H2,1-2H3
AEJFRTLNKJJUPK-UHFFFAOYSA-N
CNN=C1CCCC(C1)N1C(=O)C(=CN=C1C1=C(OC)C=CC=C1)C(=O)C(C#N)=C(O)C1CC1
C25H27N5O4
null
null
3-cyclopropyl-3-hydroxy-2-[2-(2-methoxyphenyl)-1-[3-(2-methylhydrazin-1-ylidene)cyclohexyl]-6-oxo-1,6-dihydropyrimidine-5-carbonyl]prop-2-enenitrile
null
null
null
InChI=1S/C26H26N6O2S/c1-6-18-12-24(23(34-5)13-21(18)25-16(2)11-20(14-27)17(3)28-25)35-15-19-9-7-8-10-22(19)32-26(33)31(4)29-30-32/h7-13H,6,15H2,1-5H3
AEJJIZQUWVSLCM-UHFFFAOYSA-N
CCC1=C(C=C(OC)C(SCC2=C(C=CC=C2)N2N=NN(C)C2=O)=C1)C1=C(C)C=C(C#N)C(C)=N1
C26H26N6O2S
null
null
6-[2-ethyl-5-methoxy-4-({[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)phenyl]-2,5-dimethylpyridine-3-carbonitrile
null
null
null
InChI=1S/C14H6BrClF2N4O2/c15-7-5-19-14(20-6-7)24-13-9(18)2-1-8(17)12(13)23-11-4-3-10(16)21-22-11/h1-6H
AEJJJXJONWNCJD-UHFFFAOYSA-N
FC1=CC=C(F)C(OC2=NC=C(Br)C=N2)=C1OC1=CC=C(Cl)N=N1
C14H6BrClF2N4O2
null
null
5-bromo-2-{2-[(6-chloropyridazin-3-yl)oxy]-3,6-difluorophenoxy}pyrimidine
null
null
null
InChI=1S/C24H23NO3/c1-14-9-18(17-7-5-4-6-8-17)10-15(2)22(14)23-20(26)11-19(24(23)27)16(3)21-12-25-13-28-21/h4-10,12-13,16,19,23H,11H2,1-3H3
AEJOUYIKQCTEAD-UHFFFAOYSA-N
CC(C1CC(=O)C(C1=O)C1=C(C)C=C(C=C1C)C1=CC=CC=C1)C1=CN=CO1
C24H23NO3
null
null
2-{3,5-dimethyl-[1,1'-biphenyl]-4-yl}-4-[1-(1,3-oxazol-5-yl)ethyl]cyclopentane-1,3-dione
null
null
null
InChI=1S/C8H15N5O3/c1-11-6-5(9)7(13-8(10)12-6)16-4-15-3-14-2/h3-4,9H2,1-2H3,(H3,10,11,12,13)
AEJQERKONLLGCJ-UHFFFAOYSA-N
CNC1=C(C(=NC(=N1)N)OCOCOC)N
C8H15N5O3
CNC1=C(C(=NC(=N1)N)OCOCOC)N
6-(methoxymethoxymethoxy)-4-N-methylpyrimidine-2,4,5-triamine
6-[(methoxymethoxy)methoxy]-N4-methylpyrimidine-2,4,5-triamine
null
{"de":1}
null
InChI=1S/C27H26F3N9OS/c1-3-38(4-2)15-21-32-10-11-39(21)19-9-8-18(33-14-19)13-20(40)22-23(41-25(34-22)27(28,29)30)16-6-5-7-17(12-16)24-35-26(31)37-36-24/h5-12,14H,3-4,13,15H2,1-2H3,(H3,31,35,36,37)
AEJQMKKOIGPQPR-UHFFFAOYSA-N
CCN(CC)CC1=NC=CN1C1=CC=C(CC(=O)C2=C(SC(=N2)C(F)(F)F)C2=CC(=CC=C2)C2=NN=C(N)N2)N=C1
C27H26F3N9OS
null
null
1-{5-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-2-(trifluoromethyl)-1,3-thiazol-4-yl}-2-(5-{2-[(diethylamino)methyl]-1H-imidazol-1-yl}pyridin-2-yl)ethan-1-one
null
null
null
InChI=1S/C25H31NO/c1-3-23-24-13-8-15-25(23,21-11-7-12-22(19-21)27-2)16-18-26(24)17-14-20-9-5-4-6-10-20/h3-7,9-12,19,23-24H,1,8,13-18H2,2H3/t23-,24+,25+/m0/s1
AEJUZYVUROKGPG-ISJGIBHGSA-N
COC1=CC=CC(=C1)[C@]23CCC[C@H]([C@@H]2C=C)N(CC3)CCC4=CC=CC=C4
C25H31NO
COC1=CC=CC(=C1)C23CCCC(C2C=C)N(CC3)CCC4=CC=CC=C4
(1R,5S,9R)-9-ethenyl-5-(3-methoxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonane
(1R,5S,9R)-9-ethenyl-5-(3-methoxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonane
null
null
null
InChI=1S/C16H14Cl2N2O3/c1-22-16(21)14(20-23-2)8-12-7-10(3-5-13(12)17)11-4-6-15(18)19-9-11/h3-7,9H,8H2,1-2H3/b20-14+
AEJXXNUXMSXHMS-XSFVSMFZSA-N
CO\N=C(/CC1=C(Cl)C=CC(=C1)C1=CN=C(Cl)C=C1)C(=O)OC
C16H14Cl2N2O3
null
null
methyl (2E)-3-[2-chloro-5-(6-chloropyridin-3-yl)phenyl]-2-(methoxyimino)propanoate
null
null
null
InChI=1S/C46H84N12O14/c1-9-24(5)35(56-39(64)28(49)22-33(50)60)43(68)54-31(17-18-34(61)62)40(65)51-26(7)38(63)52-29(15-11-13-19-47)41(66)57-36(25(6)10-2)44(69)53-30(16-12-14-20-48)42(67)58-37(27(8)59)45(70)55-32(46(71)72)21-23(3)4/h23-32,35-37,59H,9-22,47-49H2,1-8H3,(H2,50,60)(H,51,65)(H,52,63)(H,53,69)(H,54,68)(H,55,70...
AEJYUGIVICRHJM-CEKYXCCGSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(O)=O
C46H84N12O14
null
null
(2S)-2-[(2S,3R)-2-[(2S)-6-amino-2-[(2S,3S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-methylpentanamido]-4-carboxybutanamido]propanamido]hexanamido]-3-methylpentanamido]hexanamido]-3-hydroxybutanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C16H19NO7/c1-8(19)10-6-17(11-5-3-2-4-9(10)11)24-16-15(22)14(21)13(20)12(7-18)23-16/h2-6,12-16,18,20-22H,7H2,1H3/t12-,13-,14+,15-,16+/m1/s1
AEKBBNMYYFMVPF-LJIZCISZSA-N
CC(=O)C1=CN(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=CC=CC=C12
C16H19NO7
CC(=O)C1=CN(C2=CC=CC=C21)OC3C(C(C(C(O3)CO)O)O)O
1-[1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-3-yl]ethanone
1-(1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H-indol-3-yl)ethan-1-one
{"alternativeparents":["CHEMONTID:0002497","CHEMONTID:0003671","CHEMONTID:0002257","CHEMONTID:0002012","CHEMONTID:0002448","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001661","CHEMONTID:0002286","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0003940","CHEMONTID:0000278","CHEMONTID:000455...
null
null
InChI=1S/C22H14ClN9O12S4/c23-19-27-20(25-10-1-3-11(4-2-10)46(36,37)38)29-21(28-19)26-13-7-12(47(39,40)41)5-9-6-14(48(42,43)44)17(18(33)16(9)13)30-31-22-24-8-15(45-22)32(34)35/h1-8,33H,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H2,25,26,27,28,29)
AEKGCYOPRCCMSY-UHFFFAOYSA-N
OC1=C(N=NC2=NC=C(S2)[N](=O)=O)C(=CC2=C1C(NC1=NC(Cl)=NC(NC3=CC=C(C=C3)[S](O)(=O)=O)=N1)=CC(=C2)[S](O)(=O)=O)[S](O)(=O)=O
C22H14ClN9O12S4
null
null
5-({4-chloro-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-hydroxy-3-[2-(5-nitro-1,3-thiazol-2-yl)diazen-1-yl]naphthalene-2,7-disulfonic acid
null
null
null
InChI=1S/C32H59N11O10/c1-31(2,3)52-28(50)20(12-13-22(34)44)41-24(46)17-40-26(48)19(11-7-8-14-39-30(51)53-32(4,5)6)42-27(49)21(16-23(35)45)43-25(47)18(33)10-9-15-38-29(36)37/h18-21H,7-17,33H2,1-6H3,(H2,34,44)(H2,35,45)(H,39,51)(H,40,48)(H,41,46)(H,42,49)(H,43,47)(H4,36,37,38)/t18-,19-,20-,21-/m0/s1
AEKGJWIGINWONB-TUFLPTIASA-N
CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)OC(C)(C)C
C32H59N11O10
null
null
tert-butyl (2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-carbamoylpropanamido]-6-{[(tert-butoxy)carbonyl]amino}hexanamido]acetamido}-4-carbamoylbutanoate
null
null
null
InChI=1S/C24H20ClFN4O3/c1-5-7-16-8-6-9-20(30-24(31)29(4)27-28-30)18(16)13-32-21-11-19(26)17(10-14(21)2)22-15(3)12-33-23(22)25/h6,8-12H,13H2,1-4H3
AEKIPDOHYQLHFB-UHFFFAOYSA-N
CC#CC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(C2=C(Cl)OC=C2C)C(F)=C1
C24H20ClFN4O3
null
null
1-(2-{[4-(2-chloro-4-methylfuran-3-yl)-5-fluoro-2-methylphenoxy]methyl}-3-(prop-1-yn-1-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H18F3N3O2/c25-24(26,27)19-3-1-2-15(10-19)14-30-8-9-32-21-12-16(4-5-20(21)23(30)31)18-11-17-6-7-28-22(17)29-13-18/h1-7,10-13H,8-9,14H2,(H,28,29)
AEKIWHCPAQTKAP-UHFFFAOYSA-N
C1COC2=C(C=CC(=C2)C3=CN=C4C(=C3)C=CN4)C(=O)N1CC5=CC(=CC=C5)C(F)(F)F
C24H18F3N3O2
C1COC2=C(C=CC(=C2)C3=CN=C4C(=C3)C=CN4)C(=O)N1CC5=CC(=CC=C5)C(F)(F)F
8-(1H-pyrrolo[2,3-b]pyridin-5-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
8-{1H-pyrrolo[2,3-b]pyridin-5-yl}-4-{[3-(trifluoromethyl)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-5-one
null
null
null
InChI=1S/C17H17F4N3O3/c1-9-6-22-16(23-7-9)27-13-4-3-10(18)14-12(25)5-11(15(13)14)24(2)26-8-17(19,20)21/h3-4,6-7,11-12,25H,5,8H2,1-2H3
AEKPCQPWRWAPIX-UHFFFAOYSA-N
CN(OCC(F)(F)F)C1CC(O)C2=C(F)C=CC(OC3=NC=C(C)C=N3)=C12
C17H17F4N3O3
null
null
7-fluoro-3-[methyl(2,2,2-trifluoroethoxy)amino]-4-[(5-methylpyrimidin-2-yl)oxy]-2,3-dihydro-1H-inden-1-ol
null
null
null
InChI=1S/C28H27NO5S.ClH/c1-29(20-28(30)31)18-17-27(22-8-3-2-4-9-22)34-24-12-15-25(16-13-24)35(32,33)26-14-11-21-7-5-6-10-23(21)19-26;/h2-16,19,27H,17-18,20H2,1H3,(H,30,31);1H
AEKPGGDDHGRDQH-UHFFFAOYSA-N
Cl.CN(CCC(OC1=CC=C(C=C1)[S](=O)(=O)C1=CC2=C(C=CC=C2)C=C1)C1=CC=CC=C1)CC(O)=O
C28H28ClNO5S
null
null
2-[methyl({3-[4-(naphthalene-2-sulfonyl)phenoxy]-3-phenylpropyl})amino]acetic acid hydrochloride
null
null
null
InChI=1S/C19H17Cl2N3O2/c1-11-16(15-6-5-14(26-2)8-18(15)23-11)9-19(25)24-22-10-12-3-4-13(20)7-17(12)21/h3-8,10,23H,9H2,1-2H3,(H,24,25)/b22-10+
AEKQRVGAXFOOOM-LSHDLFTRSA-N
COC1=CC=C2C(NC(C)=C2CC(=O)N\N=C\C2=C(Cl)C=C(Cl)C=C2)=C1
C19H17Cl2N3O2
null
null
N'-[(1E)-(2,4-dichlorophenyl)methylidene]-2-(6-methoxy-2-methyl-1H-indol-3-yl)acetohydrazide
null
null
null
InChI=1S/C20H35ClN2O2Si/c1-7-9-11-23(3)16-22-18-14-17(21)19(15-20(18)24-4)25-12-10-13-26(5,6)8-2/h14-16H,7-13H2,1-6H3/b22-16+
AEKRBNORZQMXPB-CJLVFECKSA-N
CCCCN(C)\C=N\C1=C(OC)C=C(OCCC[Si](C)(C)CC)C(Cl)=C1
C20H35ClN2O2Si
CCCCN(C)C=NC1=C(OC)C=C(OCCC[Si](C)(C)CC)C(Cl)=C1
null
(E)-N-butyl-N'-{5-chloro-4-[3-(ethyldimethylsilyl)propoxy]-2-methoxyphenyl}-N-methylmethanimidamide
null
null
null
InChI=1S/C19H16BrCl2N3O2/c1-2-12-4-3-5-14(19(26)23-22)15(12)11-27-18-8-9-25(24-18)17-10-13(21)6-7-16(17)20/h3-10H,2,11H2,1H3,(H,23,26)
AEKXQPJDFLNMOM-UHFFFAOYSA-N
CCC1=CC=CC(C(=O)NCl)=C1COC1=NN(C=C1)C1=C(Br)C=CC(Cl)=C1
C19H16BrCl2N3O2
null
null
2-({[1-(2-bromo-5-chlorophenyl)-1H-pyrazol-3-yl]oxy}methyl)-N-chloro-3-ethylbenzamide
null
null
null
InChI=1S/C46H30O/c1-2-12-30(13-3-1)35-21-11-23-41-42-27-31-24-25-32(26-33(31)28-43(42)47-46(35)41)44-37-17-6-8-19-39(37)45(40-20-9-7-18-38(40)44)36-22-10-15-29-14-4-5-16-34(29)36/h1-28,44-45H
AEKXZARLZLWDTE-UHFFFAOYSA-N
O1C2=CC3=CC(=CC=C3C=C2C2=CC=CC(=C12)C1=CC=CC=C1)C1C2=CC=CC=C2C(C2=CC=CC=C12)C1=CC=CC2=C1C=CC=C2
C46H30O
O1C2=CC3=CC(=CC=C3C=C2C2=CC=CC(=C12)C1=CC=CC=C1)C1C2=CC=CC=C2C(C2=CC=CC=C12)C1=CC=CC2=C1C=CC=C2
null
5-[10-(naphthalen-1-yl)-9,10-dihydroanthracen-9-yl]-15-phenyl-17-oxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaene
null
null
null
InChI=1S/C20H18ClN3O5S/c1-5-24-19(25)14(15(18(23-24)27-4)29-20(26)28-10(2)3)13-12-8-6-7-11(9-22)16(12)30-17(13)21/h6-8,10H,5H2,1-4H3
AELDCADDZKNCGY-UHFFFAOYSA-N
CCN1N=C(OC)C(OC(=O)OC(C)C)=C(C2=C(Cl)SC3=C(C=CC=C23)C#N)C1=O
C20H18ClN3O5S
null
null
5-(2-chloro-7-cyano-1-benzothiophen-3-yl)-1-ethyl-3-methoxy-6-oxo-1,6-dihydropyridazin-4-yl propan-2-yl carbonate
null
null
null
InChI=1S/C19H13BrN2O4/c20-13-9-14-15-16(17(13)26-14)19(24)22(18(15)23)10-1-3-11(4-2-10)25-12-5-7-21-8-6-12/h1-9,14-17H/t14-,15-,16-,17+/m0/s1
AELDROJCHOIKDT-JZMZTWCUSA-N
[H][C@]12O[C@]([H])(C(Br)=C1)[C@@]1([H])C(=O)N(C(=O)[C@@]21[H])C1=CC=C(OC2=CC=NC=C2)C=C1
C19H13BrN2O4
[H]C12OC([H])(C(Br)=C1)C1([H])C(=O)N(C(=O)C21[H])C1=CC=C(OC2=CC=NC=C2)C=C1
null
(1R,2R,6S,7S)-8-bromo-4-[4-(pyridin-4-yloxy)phenyl]-10-oxa-4-azatricyclo[5.2.1.0²,⁶]dec-8-ene-3,5-dione
null
null
null
InChI=1S/C21H28NO.C2HF3O2/c1-3-22(4-2)17-11-16-20(22)21(23,18-12-7-5-8-13-18)19-14-9-6-10-15-19;3-2(4,5)1(6)7/h5-10,12-15,20,23H,3-4,11,16-17H2,1-2H3;(H,6,7)/q+1;/p-1
AELHRGFXKYXLIT-UHFFFAOYSA-M
[O-]C(=O)C(F)(F)F.CC[N+]1(CC)CCCC1C(O)(C1=CC=CC=C1)C1=CC=CC=C1
C23H28F3NO3
null
null
1,1-diethyl-2-(hydroxydiphenylmethyl)pyrrolidin-1-ium trifluoroacetate
null
null
null
InChI=1S/C11H12O4/c1-8(12)15-10-4-2-9(3-5-10)13-6-11-7-14-11/h2-5,11H,6-7H2,1H3
AELHWNMJKXXWDX-UHFFFAOYSA-N
CC(=O)OC1=CC=C(C=C1)OCC2CO2
C11H12O4
CC(=O)OC1=CC=C(C=C1)OCC2CO2
[4-(oxiran-2-ylmethoxy)phenyl] acetate
4-[(oxiran-2-yl)methoxy]phenyl acetate
null
{"ca":1,"cn":2,"ep":2,"fi":1,"no":1,"wo":2}
null
InChI=1S/C53H38N2/c1-53(2)47-18-10-8-16-40(47)43-30-46-45-28-35(24-27-50(45)54(52(46)32-48(43)53)37-13-4-3-5-14-37)33-22-25-38(26-23-33)55-49-19-11-9-17-41(49)44-29-36-21-20-34-12-6-7-15-39(34)42(36)31-51(44)55/h3-19,22-32H,20-21H2,1-2H3
AELKNKYQBDXTCJ-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=CC3=C(C=C12)N(C1=CC=C(C=C31)C1=CC=C(C=C1)N1C2=CC=CC=C2C2=CC3=C(C=C12)C1=CC=CC=C1CC3)C1=CC=CC=C1
C53H38N2
CC1(C2=CC=CC=C2C3=C1C=C4C(=C3)C5=C(N4C6=CC=CC=C6)C=CC(=C5)C7=CC=C(C=C7)N8C9=CC=CC=C9C1=CC2=C(C=C18)C1=CC=CC=C1CC2)C
null
7,7-dimethyl-2-(4-{5H,6H,12H-naphtho[1,2-b]carbazol-12-yl}phenyl)-5-phenyl-5H,7H-indeno[2,1-b]carbazole
null
{"us":1}
null
InChI=1S/C27H28N6O3/c1-27(2,3)36-26(35)17-8-10-19(11-9-17)32-15-20(16-32)33-14-18(13-29-33)22-12-23(30-31-25(22)28)21-6-4-5-7-24(21)34/h4-14,20,34H,15-16H2,1-3H3,(H2,28,31)
AELLYIJSUMLESU-UHFFFAOYSA-N
CC(C)(C)OC(=O)C1=CC=C(C=C1)N2CC(C2)N3C=C(C=N3)C4=CC(=NN=C4N)C5=CC=CC=C5O
C27H28N6O3
CC(C)(C)OC(=O)C1=CC=C(C=C1)N2CC(C2)N3C=C(C=N3)C4=CC(=NN=C4N)C5=CC=CC=C5O
tert-butyl 4-[3-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]azetidin-1-yl]benzoate
tert-butyl 4-(3-{4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1H-pyrazol-1-yl}azetidin-1-yl)benzoate
null
null
null
InChI=1S/C55H97N13O12/c1-7-34(5)44(60)52(76)66-42(32-36-20-10-9-11-21-36)51(75)63-37(22-12-16-28-56)47(71)61-38(23-13-17-29-57)49(73)67-45(33(3)4)53(77)64-40(26-27-43(69)70)48(72)62-39(24-14-18-30-58)50(74)68-46(35(6)8-2)54(78)65-41(55(79)80)25-15-19-31-59/h9-11,20-21,33-35,37-42,44-46H,7-8,12-19,22-32,56-60H2,1-6H3,(H...
AELMCCJDFYQIMI-HYYXCNSUSA-N
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(O)=O
C55H97N13O12
null
null
(2S)-6-amino-2-[(2S,3S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-3-phenylpropanamido]hexanamido]hexanamido]-3-methylbutanamido]-4-carboxybutanamido]hexanamido]-3-methylpentanamido]hexanoic acid
null
null
null
InChI=1S/C43H76N10O13S/c1-11-21(6)32(41(63)47-25(10)36(58)51-33(22(7)12-2)42(64)53-34(43(65)66)23(8)13-3)52-39(61)28(15-17-31(55)56)49-38(60)27(14-16-30(45)54)48-35(57)24(9)46-40(62)29(19-67)50-37(59)26(44)18-20(4)5/h20-29,32-34,67H,11-19,44H2,1-10H3,(H2,45,54)(H,46,62)(H,47,63)(H,48,57)(H,49,60)(H,50,59)(H,51,58)(H,52...
AELUUKABRJASFC-FQDXOQTQSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)CC)[C@@H](C)CC)C(O)=O
C43H76N10O13S
null
null
(2S,3S)-2-[(2S,3S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-amino-4-methylpentanamido]-3-sulfanylpropanamido]propanamido]-4-carbamoylbutanamido]-4-carboxybutanamido]-3-methylpentanamido]propanamido]-3-methylpentanamido]-3-methylpentanoic acid
null
null
null
InChI=1S/C20H16F3N7O3/c1-11-8-12(14-6-7-17(21)26-25-14)9-24-18(11)32-10-13-15(30-20(31)29(2)27-28-30)4-3-5-16(13)33-19(22)23/h3-9,19H,10H2,1-2H3
AELWRJPHMVHCAX-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C=N2)C2=CC=C(F)N=N2)C(OC(F)F)=CC=C1
C20H16F3N7O3
null
null
1-[3-(difluoromethoxy)-2-({[5-(6-fluoropyridazin-3-yl)-3-methylpyridin-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H22F7N5O5S/c1-3-43(39,40)22-21(34-18-7-6-15(9-37(18)22)35-11-19(41-2)33-13-35)16-10-36(14-4-5-14)20(8-17(16)38)42-12-23(26,27)24(28,29)25(30,31)32/h6-11,13-14H,3-5,12H2,1-2H3
AELYCYLTVLPVFC-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(=CN12)N1C=NC(OC)=C1)C1=CN(C2CC2)C(OCC(F)(F)C(F)(F)C(F)(F)F)=CC1=O
C25H22F7N5O5S
null
null
1-cyclopropyl-5-[3-(ethanesulfonyl)-6-(4-methoxy-1H-imidazol-1-yl)imidazo[1,2-a]pyridin-2-yl]-2-(2,2,3,3,4,4,4-heptafluorobutoxy)-1,4-dihydropyridin-4-one
null
null
null
InChI=1S/C19H19N3O5/c1-22-17-14(16(21-26-4)18(23)25-3)9-6-10-15(17)20-19(22)27-13-8-5-7-12(11-13)24-2/h5-11H,1-4H3/b21-16+
AELZQMFCPOXXSB-LTGZKZEYSA-N
CO\N=C(\C(=O)OC)C1=C2N(C)C(OC3=CC(OC)=CC=C3)=NC2=CC=C1
C19H19N3O5
null
null
methyl (2E)-2-(methoxyimino)-2-[2-(3-methoxyphenoxy)-1-methyl-1H-1,3-benzodiazol-7-yl]acetate
null
null
null
InChI=1S/C23H29FN6O2/c24-18-8-11-29(15-18)21(31)7-4-19-12-17-14-30(23(32)28-22(17)27-19)20-5-2-16(3-6-20)13-26-10-1-9-25/h2-3,5-6,12,14,18,26H,1,4,7-11,13,15,25H2,(H,27,28,32)/t18-/m0/s1
AEMAIDQMTKEABW-SFHVURJKSA-N
NCCCNCC1=CC=C(C=C1)N1C=C2C=C(CCC(=O)N3CC[C@H](F)C3)NC2=NC1=O
C23H29FN6O2
C1CN(CC1F)C(=O)CCC2=CC3=CN(C(=O)N=C3N2)C4=CC=C(C=C4)CNCCCN
3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
3-(4-{[(3-aminopropyl)amino]methyl}phenyl)-6-{3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropyl}-2H,3H,7H-pyrrolo[2,3-d]pyrimidin-2-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000185","CHEMONTID:0003023","CHEMONTID:0002673","CHEMONTID:0000291","CHEMONTID:0003899","CHEMONTID:0002257","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0002228","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:000...
{"wo":1,"us":3}
null
InChI=1S/C30H31ClN2O2/c31-23-10-8-22(9-11-23)30-27(20-5-2-1-3-6-20)24-17-21(19-12-15-32-16-13-19)18-25(24)29(30,34)28-26(35-30)7-4-14-33-28/h1-11,14,19,21,24-25,27,32,34H,12-13,15-18H2/t21?,24-,25+,27+,29+,30-/m0/s1
AEMBAKADRHJMTO-FGWUBILBSA-N
[H][C@]12CC(C[C@@]1([H])[C@@]1(O)C3=NC=CC=C3O[C@]1([C@@H]2C1=CC=CC=C1)C1=CC=C(Cl)C=C1)C1CCNCC1
C30H31ClN2O2
null
null
(1R,9R,10S,11S,15R)-9-(4-chlorophenyl)-10-phenyl-13-(piperidin-4-yl)-8-oxa-3-azatetracyclo[7.6.0.0²,⁷.0¹¹,¹⁵]pentadeca-2,4,6-trien-1-ol
null
null
null
InChI=1S/C11H11F4N3O3S/c1-6-7(4-22(19)10-16-3-8(12)21-10)9(18(2)17-6)20-5-11(13,14)15/h3H,4-5H2,1-2H3/t22-/m0/s1
AEMCSWKUWDVPNX-QFIPXVFZSA-N
CN1N=C(C)C(C[S@](=O)C2=NC=C(F)O2)=C1OCC(F)(F)F
C11H11F4N3O3S
null
null
2-[(S)-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)-1H-pyrazol-4-yl]methanesulfinyl]-5-fluoro-1,3-oxazole
null
null
null
InChI=1S/C21H21F2IN2O5S/c1-5-8-26-18(27)15(16(17(24)25-26)31-19(28)10(2)3)14-12-7-6-11(30-21(22)23)9-13(12)32-20(14)29-4/h6-7,9-10,21H,5,8H2,1-4H3
AEMDMBSYRKXTLW-UHFFFAOYSA-N
CCCN1N=C(I)C(OC(=O)C(C)C)=C(C2=C(OC)SC3=CC(OC(F)F)=CC=C23)C1=O
C21H21F2IN2O5S
null
null
5-[6-(difluoromethoxy)-2-methoxy-1-benzothiophen-3-yl]-3-iodo-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C21H18F3NO3SSe/c1-2-11-19(16-17(26)14-12-7-8-13(28-12)15(14)18(16)27)30-20(25-11)9-3-5-10(6-4-9)29-21(22,23)24/h3-6,12-15,26H,2,7-8H2,1H3
AEMDRFTUTBOTGC-UHFFFAOYSA-N
CCC1=C([Se]C(=N1)C1=CC=C(SC(F)(F)F)C=C1)C1=C(O)C2C3CCC(O3)C2C1=O
C21H18F3NO3SSe
null
null
4-(4-ethyl-2-{4-[(trifluoromethyl)sulfanyl]phenyl}-1,3-selenazol-5-yl)-5-hydroxy-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C36H65N11O12/c1-16(2)26(33(55)41-19(7)29(51)43-22(36(58)59)11-12-24(39)49)45-31(53)21(10-8-9-13-37)42-34(56)27(17(3)4)47-35(57)28(18(5)6)46-32(54)23(14-25(40)50)44-30(52)20(38)15-48/h16-23,26-28,48H,8-15,37-38H2,1-7H3,(H2,39,49)(H2,40,50)(H,41,55)(H,42,56)(H,43,51)(H,44,52)(H,45,53)(H,46,54)(H,47,57)(H,58,59)/...
AEMFOJGCHLQXMS-FAARZUQQSA-N
CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(O)=O
C36H65N11O12
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-carbamoylpropanamido]-3-methylbutanamido]-3-methylbutanamido]hexanamido]-3-methylbutanamido]propanamido]-4-carbamoylbutanoic acid
null
null
null
InChI=1S/C43H72N6O8.C2HF3O2/c1-12-29(6)38(47(9)43(54)37(28(4)5)46-41(52)36(44-8)27(2)3)34(55-10)26-35(50)49-20-16-19-33(49)39(56-11)30(7)40(51)45-32(25-31-17-14-13-15-18-31)42(53)48-21-23-57-24-22-48;3-2(4,5)1(6)7/h13-15,17-18,27-30,32-34,36-39,44H,12,16,19-26H2,1-11H3,(H,45,51)(H,46,52);(H,6,7)/t29-,30+,32-,33-,34+,36...
AEMGJXINYAHMKJ-HLNZPKGLSA-N
OC(=O)C(F)(F)F.[H][C@]1(CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C)[C@H](OC)[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N1CCOCC1
C45H73F3N6O10
null
null
(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-2-{[(2S)-1-(morpholin-4-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl}ethyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[(2S)-3-methyl-2-(methylamino)butanamido]butanamide; trifluoroacetic acid
null
null
null
InChI=1S/C9H13NO/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6,11H,1-2,7,10H2
AEMHLIHHQUOOGP-UHFFFAOYSA-N
C1=CC(=CC=C1CCCN)O
C9H13NO
NCCCc1ccc(O)cc1
4-(3-aminopropyl)phenol
4-(3-aminopropyl)phenol
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003899","CHEMONTID:0004646","CHEMONTID:0000323","CHEMONTID:0000469","CHEMONTID:0004150"],"substituents":["Phenylpropylamine","1-hydroxy-2-unsubstituted benzenoid","Aralkylamine","Phenol","Organic nitrogen compound","Organic oxygen compound","Hydrocarbon derivati...
{"de":3,"no":1,"fi":1,"tw":8,"ch":1,"jp":18,"wo":10,"cn":23,"ep":19,"gb":5,"ca":16,"us":24}
null
InChI=1S/C50H74N16O12/c1-27(2)42(50(77)78)66-43(70)28(3)60-48(75)39(20-31-23-55-26-59-31)61-40(67)24-57-45(72)37(14-15-41(68)69)64-49(76)38(18-29-21-56-34-11-5-4-10-32(29)34)65-47(74)36(13-7-9-17-52)63-46(73)35(12-6-8-16-51)62-44(71)33(53)19-30-22-54-25-58-30/h4-5,10-11,21-23,25-28,33,35-39,42,56H,6-9,12-20,24,51-53H2,...
AEMHOWCYAJKHRP-UTLIMMCCSA-N
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC1=CN=CN1)C(O)=O
C50H74N16O12
null
null
(4S)-4-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]hexanamido]hexanamido]-3-(1H-indol-3-yl)propanamido]-4-[({[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}methyl)carbamoyl]butanoic acid
null
null
null
InChI=1S/C27H31F2N3O4/c1-5-16-14-18(25-24(26(28)29)21(6-2)31(3)30-25)12-13-23(16)36-15-20-19(17-10-11-17)8-7-9-22(20)32(34)27(33)35-4/h7-9,12-14,17,26,34H,5-6,10-11,15H2,1-4H3
AEMMURFSGTVEQM-UHFFFAOYSA-N
CCC1=C(C(F)F)C(=NN1C)C1=CC(CC)=C(OCC2=C(C=CC=C2N(O)C(=O)OC)C2CC2)C=C1
C27H31F2N3O4
null
null
methyl N-[3-cyclopropyl-2-({4-[4-(difluoromethyl)-5-ethyl-1-methyl-1H-pyrazol-3-yl]-2-ethylphenoxy}methyl)phenyl]-N-hydroxycarbamate
null
null
null
InChI=1S/C14H24O/c1-4-6-7-8-10-13(3)11-14(12-15)9-5-2/h5,11,15H,2-4,6-10,12H2,1H3/b14-11+
AEMRYTVOVGFTPT-SDNWHVSQSA-N
CCCCCCC(=C)\C=C(\CO)CC=C
C14H24O
null
null
(2E)-4-methylidene-2-(prop-2-en-1-yl)dec-2-en-1-ol
null
null
null
InChI=1S/C26H31F2NS2/c1-4-19-14-20(5-2)16-23(15-19)30-12-11-26(31-18(3)13-21-7-6-8-21)29-25-10-9-22(27)17-24(25)28/h9-12,14-18,21H,4-8,13H2,1-3H3/b12-11+,29-26?
AEMTYCAVPGDASU-NOEWZVKGSA-N
CCC1=CC(S\C=C\C(SC(C)CC2CCC2)=NC2=C(F)C=C(F)C=C2)=CC(CC)=C1
C26H31F2NS2
null
null
(2E)-1-[(1-cyclobutylpropan-2-yl)sulfanyl]-3-[(3,5-diethylphenyl)sulfanyl]-N-(2,4-difluorophenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C29H35NO10S/c1-15-11-22(35-6)13-24(23(15)12-20-7-9-21(30)10-8-20)40-29-28(39-19(5)34)27(38-18(4)33)26(37-17(3)32)25(41-29)14-36-16(2)31/h7-11,13,25-29H,12,14,30H2,1-6H3/t25-,26-,27+,28-,29-/m1/s1
AEMUCOAPCXEWOW-XYPQWYOHSA-N
CC1=CC(=CC(=C1CC2=CC=C(C=C2)N)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](S3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC
C29H35NO10S
CC1=CC(=CC(=C1CC2=CC=C(C=C2)N)OC3C(C(C(C(S3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(4-aminophenyl)methyl]-5-methoxy-3-methylphenoxy]thian-2-yl]methyl acetate
[(2R,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{2-[(4-aminophenyl)methyl]-5-methoxy-3-methylphenoxy}thian-2-yl]methyl acetate
null
null
null
InChI=1S/3C6H8N2O2.2ClHO4.Mn/c3*1-5-3-8(10)6(2)4-7(5)9;2*2-1(3,4)5;/h3*3-4H,1-2H3;2*(H,2,3,4,5);/q;;;;;+2/p-2
AEMVQAJYIQCANP-UHFFFAOYSA-L
CC1=C[N](=[O][Mn++]([O]=[N]2=C(C)C=[N](=O)C(C)=C2)[O]=[N]2=C(C)C=[N](=O)C(C)=C2)=C(C)C=[N]1=O.[O-][Cl](=O)(=O)=O.[O-][Cl](=O)(=O)=O
C18H24Cl2MnN6O14
null
null
tris[(2,5-dimethyl-4-oxo-1λ⁵,4λ⁵-pyrazin-1-ylidene)-λ³-oxy]manganesebis(ylium) diperchlorate
null
null
null
InChI=1S/C43H65N13O15S/c1-21(2)35(43(71)51-26(5-3-4-12-44)38(66)55-31(19-72)37(65)48-17-34(62)63)56-41(69)29(14-23-16-47-20-49-23)53-40(68)28(13-22-6-8-24(58)9-7-22)52-39(67)27(10-11-32(46)59)50-42(70)30(18-57)54-36(64)25(45)15-33(60)61/h6-9,16,20-21,25-31,35,57-58,72H,3-5,10-15,17-19,44-45H2,1-2H3,(H2,46,59)(H,47,49)(...
AEMWYBZKOVVNDE-HPOQUFNWSA-N
CC(C)[C@H](NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)NCC(O)=O
C43H65N13O15S
null
null
(3S)-3-amino-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-sulfanylethyl]carbamoyl}pentyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-2-hydroxyethyl]carbamoyl}propanoic ...
null
null
null
InChI=1S/C42H26N4O/c1-3-12-27(13-4-1)38-39(28-14-5-2-6-15-28)46-41-34(36-24-21-29(26-44-36)35-19-9-10-25-43-35)23-22-31(40(41)45-38)33-18-11-17-32-30-16-7-8-20-37(30)47-42(32)33/h1-26H
AEMXGAIBWGFRQD-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC=CC(=C12)C1=CC=C(C2=CC=C(C=N2)C2=CC=CC=N2)C2=C1N=C(C1=CC=CC=C1)C(=N2)C1=CC=CC=C1
C42H26N4O
null
null
6'-(8-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-2,3-diphenylquinoxalin-5-yl)-2,3'-bipyridine
null
null
null
InChI=1S/C17H33NO2Si3/c1-21(2,12-16-10-8-7-9-11-16)14-23(5,6)15-22(3,4)13-20-17(18)19/h7-11H,12-15H2,1-6H3,(H2,18,19)
AENKEOAPRACOBS-UHFFFAOYSA-N
C[Si](C)(COC(N)=O)C[Si](C)(C)C[Si](C)(C)CC1=CC=CC=C1
C17H33NO2Si3
null
null
[({[(benzyldimethylsilyl)methyl]dimethylsilyl}methyl)dimethylsilyl]methyl carbamate
null
null
null
InChI=1S/C19H27NO3S/c1-5-11-19(14-24-16-9-7-15(21)8-10-16)12-6-13-20(19)17(22)23-18(2,3)4/h5,7-10,21H,1,6,11-14H2,2-4H3
AENLDFWOTMKBKZ-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCCC1(CSC1=CC=C(O)C=C1)CC=C
C19H27NO3S
null
null
tert-butyl 2-{[(4-hydroxyphenyl)sulfanyl]methyl}-2-(prop-2-en-1-yl)pyrrolidine-1-carboxylate
null
null
null
InChI=1S/C9H14O/c1-3-4-5-9-6-8(2)7-10-9/h3,6,9H,1,4-5,7H2,2H3
AENLUHWWCCNEDW-UHFFFAOYSA-N
CC1=CC(OC1)CCC=C
C9H14O
CC1=CC(OC1)CCC=C
2-but-3-enyl-4-methyl-2,5-dihydrofuran
2-(but-3-en-1-yl)-4-methyl-2,5-dihydrofuran
{"alternativeParents":["CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001983","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic heteromonocyclic compounds","substituents":["Dihydrofuran","Oxacycle","Ether","Dialkyl ether","Organic oxygen compou...
null
null
InChI=1S/C29H34N2O6/c1-7-37-29(33)26-25(20-9-8-10-21(13-20)28(32)30-17(2)16-34-4)18(3)31-12-11-19-14-23(35-5)24(36-6)15-22(19)27(26)31/h8-10,13-15,17H,7,11-12,16H2,1-6H3,(H,30,32)
AENNLVKFWTXSOP-UHFFFAOYSA-N
CCOC(=O)C1=C2N(CCC3=CC(OC)=C(OC)C=C23)C(C)=C1C1=CC(=CC=C1)C(=O)NC(C)COC
C29H34N2O6
null
null
ethyl 8,9-dimethoxy-2-{3-[(1-methoxypropan-2-yl)carbamoyl]phenyl}-3-methyl-5H,6H-pyrrolo[2,1-a]isoquinoline-1-carboxylate
null
null
null
InChI=1S/C12H13BrO3/c1-12(8-13)7-10(15-11(14)16-12)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3/t10-,12-/m1/s1
AENODDSHWXEEGI-ZYHUDNBSSA-N
C[C@]1(CBr)C[C@@H](OC(=O)O1)C1=CC=CC=C1
C12H13BrO3
null
null
(4R,6R)-4-(bromomethyl)-4-methyl-6-phenyl-1,3-dioxan-2-one
null
null
null
InChI=1S/C30H38F3N7O3/c1-29(2,3)43-26(41)18-36-28-38-24(16-25(39-28)40-14-13-34-19-40)37-23(15-20-7-5-4-6-8-20)27(42)35-17-21-9-11-22(12-10-21)30(31,32)33/h9-14,16,19-20,23H,4-8,15,17-18H2,1-3H3,(H,35,42)(H2,36,37,38,39)/t23-/m1/s1
AENPHMZSIJWYOU-HSZRJFAPSA-N
CC(C)(C)OC(=O)CNC1=NC(=CC(=N1)N2C=CN=C2)N[C@H](CC3CCCCC3)C(=O)NCC4=CC=C(C=C4)C(F)(F)F
C30H38F3N7O3
CC(C)(C)OC(=O)CNC1=NC(=CC(=N1)N2C=CN=C2)NC(CC3CCCCC3)C(=O)NCC4=CC=C(C=C4)C(F)(F)F
tert-butyl 2-[[4-[[(2R)-3-cyclohexyl-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]acetate
tert-butyl 2-[(4-{[(1R)-2-cyclohexyl-1-({[4-(trifluoromethyl)phenyl]methyl}carbamoyl)ethyl]amino}-6-(1H-imidazol-1-yl)pyrimidin-2-yl)amino]acetate
{"intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"],"alternativeParents":["CHEMONTID:0002309","CHEMONTID:0004551","CHEMONTID:0001227","CHEMONTID:0002458","CHEMONTID:0001262","CHEMONTID:0002311","CHEMONTID:0003886","CHEMONTID:0000331","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0001238","CHEMONTID:0001...
null
null
InChI=1S/C22H20F4N6O4/c1-4-35-16-7-5-6-15(32-21(33)31(2)29-30-32)13(16)11-36-17-9-8-12(10-14(17)22(24,25)26)19-27-18(23)20(28-19)34-3/h5-10H,4,11H2,1-3H3,(H,27,28)
AENPRWUCDYDKNX-UHFFFAOYSA-N
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C=C1)C1=NC(F)=C(N1)OC)C(F)(F)F
C22H20F4N6O4
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C=C1)C1=NC(F)=C(N1)OC)C(F)(F)F
null
1-(3-ethoxy-2-{[4-(4-fluoro-5-methoxy-1H-imidazol-2-yl)-2-(trifluoromethyl)phenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H18F3N5O3/c19-18(20,21)17(24-23-14-3-5-15(6-4-14)26(27)28)16(13-2-1-7-22-12-13)25-8-10-29-11-9-25/h1-7,12,16,23H,8-11H2
AENUSQPLXCMQPT-UHFFFAOYSA-N
FC(F)(F)C(=NNC1=CC=C(C=C1)[N](=O)=O)C(N1CCOCC1)C1=CN=CC=C1
C18H18F3N5O3
null
null
4-{3,3,3-trifluoro-2-[2-(4-nitrophenyl)hydrazin-1-ylidene]-1-(pyridin-3-yl)propyl}morpholine
null
null
null
InChI=1S/C21H12F6N2O/c1-2-12-8-14(9-16(18(12)24)21(25,26)27)19-15(10-29(28-19)11-17(22)23)20(30)13-6-4-3-5-7-13/h1,3-10,17H,11H2
AENVYNBCHDVXFC-UHFFFAOYSA-N
FC(F)CN1C=C(C(=O)C2=CC=CC=C2)C(=N1)C1=CC(=C(F)C(=C1)C#C)C(F)(F)F
C21H12F6N2O
FC(F)CN1C=C(C(=O)C2=CC=CC=C2)C(=N1)C1=CC(=C(F)C(=C1)C#C)C(F)(F)F
null
4-benzoyl-1-(2,2-difluoroethyl)-3-[3-ethynyl-4-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazole
null
null
null
InChI=1S/C18H13F5N4/c1-27-17(25-16(26-27)15-13(19)7-24-8-14(15)20)11-4-10(9-2-3-9)5-12(6-11)18(21,22)23/h4-9H,2-3H2,1H3
AEOAKAXZRGEXPP-UHFFFAOYSA-N
CN1N=C(N=C1C1=CC(=CC(=C1)C(F)(F)F)C1CC1)C1=C(F)C=NC=C1F
C18H13F5N4
null
null
4-{5-[3-cyclopropyl-5-(trifluoromethyl)phenyl]-1-methyl-1H-1,2,4-triazol-3-yl}-3,5-difluoropyridine
null
null
null
InChI=1S/C21H28GeN2S/c1-20(2,3)23-18-15-11-8-12-16-19(18)24(21(4,5)6)22(23,25)17-13-9-7-10-14-17/h7-16H,1-6H3
AEOCGPRYJYZXQI-UHFFFAOYSA-N
CC(C)(C)[N-]1C2=CC=CC=CC2=[N](C(C)(C)C)[Ge++]1(=S)[C-]1=CC=CC=C1 |c:7,9,23,25,t:5,12,21,(5.83,1.57,;4.29,1.54,;4.32,,;2.75,1.51,;4.26,3.08,;3,3.96,;1.57,3.4,;.23,4.16,;,5.69,;1.04,6.82,;2.58,6.71,;3.45,5.44,;4.99,5.46,;5.52,6.91,;4.07,7.44,;6.04,8.36,;6.97,6.38,;5.49,4.01,;6.29,2.69,;7.03,4.01,;7.8,2.67,;9.34,2.67,;10....
C21H28GeN2S
null
null
null
null
null
null
InChI=1S/C19H15BrCl2F3N5O/c1-28-18(25)13(15(27-28)17(23)24)19(31)29(10-3-4-10)8-9-2-5-11(21)16(14(9)22)30-7-6-12(20)26-30/h2,5-7,10,17H,3-4,8H2,1H3
AEOFRXVUJXWLPJ-UHFFFAOYSA-N
CN1N=C(C(F)F)C(C(=O)N(CC2=C(Cl)C(N3C=CC(Br)=N3)=C(Cl)C=C2)C2CC2)=C1F
C19H15BrCl2F3N5O
null
null
N-{[3-(3-bromo-1H-pyrazol-1-yl)-2,4-dichlorophenyl]methyl}-N-cyclopropyl-3-(difluoromethyl)-5-fluoro-1-methyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C23H28F14N2O4/c24-18(25,20(28,29)22(32,33)34)10-42-16(40)38-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)39-17(41)43-11-19(26,27)21(30,31)23(35,36)37/h12-15H,1-11H2,(H,38,40)(H,39,41)
AEOHAYFHOGBNNE-UHFFFAOYSA-N
FC(F)(F)C(F)(F)C(F)(F)COC(=O)NC1CCC(CC2CCC(CC2)NC(=O)OCC(F)(F)C(F)(F)C(F)(F)F)CC1
C23H28F14N2O4
null
null
2,2,3,3,4,4,4-heptafluorobutyl N-{4-[(4-{[(2,2,3,3,4,4,4-heptafluorobutoxy)carbonyl]amino}cyclohexyl)methyl]cyclohexyl}carbamate
null
null
null
InChI=1S/C14H18N2O4/c1-9-11(16(18)19)6-5-10-7-8-15(12(9)10)13(17)20-14(2,3)4/h5-6H,7-8H2,1-4H3
AEOHRGYGUIPBPR-UHFFFAOYSA-N
CC1=C(C=CC2=C1N(CC2)C(=O)OC(C)(C)C)[N+](=O)[O-]
C14H18N2O4
CC1=C(C=CC2=C1N(CC2)C(=O)OC(C)(C)C)[N+](=O)[O-]
tert-butyl 7-methyl-6-nitro-2,3-dihydroindole-1-carboxylate
tert-butyl 7-methyl-6-nitro-2,3-dihydro-1H-indole-1-carboxylate
{"alternativeParents":["CHEMONTID:0004612","CHEMONTID:0002448","CHEMONTID:0001162","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0003609"],"directParent":"CHEMONTID:0002406","intermediateNodes":[...
{"ca":1,"ep":1,"jp":1,"us":2}
null
InChI=1S/C13H6ClF7N2/c14-8-3-6(23-11-9(15)4-22-5-10(11)16)1-2-7(8)12(17,18)13(19,20)21/h1-5H,(H,22,23)
AEOISPCIRAIQTP-UHFFFAOYSA-N
FC1=CN=CC(F)=C1NC1=CC(Cl)=C(C=C1)C(F)(F)C(F)(F)F
C13H6ClF7N2
null
null
N-[3-chloro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-3,5-difluoropyridin-4-amine
null
null
null
InChI=1S/C52H47BN3O3S.Pd/c1-50(2,3)31-19-24-42-41(27-31)53(33-14-11-10-12-15-33)40-23-22-34(30-18-25-43-38(26-30)45-44(59-43)28-32(29-54-45)51(4,5)6)46-47(40)56(42)49(55-46)37-21-20-35-36(48(37)60(57)58)16-13-17-39(35)52(7,8)9;/h10-25,27-29H,1-9H3,(H,57,58);/q-1;+2/p-1
AEOJBUBKBPKXEG-UHFFFAOYSA-M
CC(C)(C)C1=CC=C2N3C4=C(C=CC5=C4[N]4=C3C3=CC=C6C(C=CC=C6C(C)(C)C)=C3[S](=O)[O-][Pd++]43[C-]4=C5C=CC5=C4C4=C(O5)C=C(C=[N]34)C(C)(C)C)B(C3=CC=CC=C3)C2=C1
C52H46BN3O3PdS
null
null
null
null
null
null
InChI=1S/C24H19ClN2O3/c1-15-13-18(29-2)11-12-19(15)23(28)26-17-9-7-16(8-10-17)24-27-22(14-30-24)20-5-3-4-6-21(20)25/h3-14H,1-2H3,(H,26,28)
AEOKVCJINBJIHS-UHFFFAOYSA-N
CC1=C(C=CC(=C1)OC)C(=O)NC2=CC=C(C=C2)C3=NC(=CO3)C4=CC=CC=C4Cl
C24H19ClN2O3
CC1=C(C=CC(=C1)OC)C(=O)NC2=CC=C(C=C2)C3=NC(=CO3)C4=CC=CC=C4Cl
N-[4-[4-(2-chlorophenyl)-1,3-oxazol-2-yl]phenyl]-4-methoxy-2-methylbenzamide
N-{4-[4-(2-chlorophenyl)-1,3-oxazol-2-yl]phenyl}-4-methoxy-2-methylbenzamide
{"alternativeParents":["CHEMONTID:0004342","CHEMONTID:0004221","CHEMONTID:0000178","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0000321","CHEMONTID:0002638","CHEMONTID:0000128","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004140","CHEMONTID:000413...
{"us":1,"wo":2}
null
InChI=1S/C24H23BrFN5OS/c25-15-4-5-18(26)16(11-15)24-13-17(24)22-19(28-23(33)31(22)14-24)12-21(32)30-9-7-29(8-10-30)20-3-1-2-6-27-20/h1-6,11,17H,7-10,12-14H2,(H,28,33)/t17-,24+/m0/s1
AEOMKTAZNBHPIT-BXKMTCNYSA-N
C1CN(CCN1C2=CC=CC=N2)C(=O)CC3=C4[C@@H]5C[C@@]5(CN4C(=S)N3)C6=C(C=CC(=C6)Br)F
C24H23BrFN5OS
C1CN(CCN1C2=CC=CC=N2)C(=O)CC3=C4C5CC5(CN4C(=S)N3)C6=C(C=CC(=C6)Br)F
2-[(2R,4S)-4-(5-bromo-2-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-en-9-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
2-[(2R,4S)-4-(5-bromo-2-fluorophenyl)-7-sulfanylidene-6,8-diazatricyclo[4.3.0.0²,⁴]non-1(9)-en-9-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]ethan-1-one
null
null
null
InChI=1S/C29H21BrN2O6/c1-27-21(16-9-5-3-6-10-16)22(17-11-7-4-8-12-17)28(2,25(27)35)29(30)23(27)24(34)31(26(29)36)18-13-14-20(33)19(15-18)32(37)38/h3-15,23,33H,1-2H3/t23-,27+,28+,29-/m1/s1
AEOMQBAEDMCLHQ-SRNQZQJJSA-N
[H][C@]12C(=O)N(C(=O)[C@@]1(Br)[C@]1(C)C(=O)[C@@]2(C)C(=C1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC(=C(O)C=C1)[N](=O)=O
C29H21BrN2O6
null
null
(1S,2S,6S,7R)-2-bromo-4-(4-hydroxy-3-nitrophenyl)-1,7-dimethyl-8,9-diphenyl-4-azatricyclo[5.2.1.0²,⁶]dec-8-ene-3,5,10-trione
null
null
null
InChI=1S/C10H11F2N3O2/c1-6(16)14-8-5-3-2-4-7(8)10(11,12)9(17)15-13/h2-5H,13H2,1H3,(H,14,16)(H,15,17)
AEOMVRQBAKZXLY-UHFFFAOYSA-N
CC(=O)NC1=C(C=CC=C1)C(F)(F)C(=O)NN
C10H11F2N3O2
null
null
N-{2-[difluoro(hydrazinecarbonyl)methyl]phenyl}acetamide
null
null
null
InChI=1S/C47H80N16O16S/c1-22(2)34(45(78)79)61-39(72)29(14-17-80-5)57-41(74)31(20-64)59-40(73)30(18-25-10-12-26(68)13-11-25)58-37(70)28(9-7-16-54-47(51)52)56-42(75)32(21-65)60-43(76)35(23(3)66)63-44(77)36(24(4)67)62-38(71)27(55-33(69)19-48)8-6-15-53-46(49)50/h10-13,22-24,27-32,34-36,64-68H,6-9,14-21,48H2,1-5H3,(H,55,69)...
AEOOZPCFVKWPPO-QIXFCCOPSA-N
CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)CN)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(O)=O
C47H80N16O16S
CSCCC(NC(=O)C(CO)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CCCNC(N)=N)NC(=O)C(CO)NC(=O)C(NC(=O)C(NC(=O)C(CCCNC(N)=N)NC(=O)CN)C(C)O)C(C)O)C(=O)NC(C(C)C)C(O)=O
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S,3R)-2-[(2S)-2-(2-aminoacetamido)-5-carbamimidamidopentanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]-4-(methylsulfanyl)butanamido]-3-methylbutanoic...
null
null
null
InChI=1S/C9H9F3O2/c10-7-3-8(11)9(12)5(1-2-13)6(7)4-14/h3,13-14H,1-2,4H2
AEOPFEQMFIMGQU-UHFFFAOYSA-N
OCCC1=C(CO)C(F)=CC(F)=C1F
C9H9F3O2
null
null
2-[2,3,5-trifluoro-6-(hydroxymethyl)phenyl]ethan-1-ol
null
null
null
InChI=1S/C14H8BrClN2O/c15-11-7-8(16)5-6-9(11)13-17-12-4-2-1-3-10(12)14(19)18-13/h1-7H,(H,17,18,19)
AEOPKGNFKJECBL-UHFFFAOYSA-N
C1=CC=C2C(=C1)C(=O)NC(=N2)C3=C(C=C(C=C3)Cl)Br
C14H8BrClN2O
C1=CC=C2C(=C1)C(=O)NC(=N2)C3=C(C=C(C=C3)Cl)Br
2-(2-bromo-4-chlorophenyl)-3H-quinazolin-4-one
2-(2-bromo-4-chlorophenyl)-1,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C35H35N3O9/c39-32(30(20-25-10-4-1-5-11-25)37-35(42)47-23-27-14-8-3-9-15-27)33(40)36-31(34(41)46-22-26-12-6-2-7-13-26)24-45-21-28-16-18-29(19-17-28)38(43)44/h1-19,30-32,39H,20-24H2,(H,36,40)(H,37,42)
AEOSWHWEGOZBIA-UHFFFAOYSA-N
OC(C(CC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1)C(=O)NC(COCC1=CC=C(C=C1)[N](=O)=O)C(=O)OCC1=CC=CC=C1
C35H35N3O9
null
null
benzyl 2-(3-{[(benzyloxy)carbonyl]amino}-2-hydroxy-4-phenylbutanamido)-3-[(4-nitrophenyl)methoxy]propanoate
null
null
null
InChI=1S/C12H8FN3O/c13-8-2-1-3-9-7(8)4-10(16-9)12-11(17)5-14-6-15-12/h1-6,16-17H
AEOXXCKNWIAVBN-UHFFFAOYSA-N
OC1=CN=CN=C1C1=CC2=C(F)C=CC=C2N1
C12H8FN3O
null
null
4-(4-fluoro-1H-indol-2-yl)pyrimidin-5-ol
null
null
null
InChI=1S/C21H22FN5/c1-13-7-16(11-26-10-14(2)24-21(13)26)15-8-17-12-27(18-3-5-23-6-4-18)25-20(17)19(22)9-15/h7-12,18,23H,3-6H2,1-2H3
AEOZBAPHKXLWIV-UHFFFAOYSA-N
CC1=CC(=CN2C1=NC(=C2)C)C3=CC4=CN(N=C4C(=C3)F)C5CCNCC5
C21H22FN5
CC1=CC(=CN2C1=NC(=C2)C)C3=CC4=CN(N=C4C(=C3)F)C5CCNCC5
5-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)-7-fluoro-2-piperidin-4-ylindazole
5-{2,8-dimethylimidazo[1,2-a]pyridin-6-yl}-7-fluoro-2-(piperidin-4-yl)-2H-indazole
null
null
null
InChI=1S/C26H21F5N8O2/c1-2-33-12-20-34-6-7-39(20)15-9-17(27)16(18(28)10-15)11-19(40)22-21(35-24(36-22)26(29,30)31)13-4-3-5-14(8-13)23-37-38-25(32)41-23/h3-10,33H,2,11-12H2,1H3,(H2,32,38)(H,35,36)
AEOZNTYRYFJITN-UHFFFAOYSA-N
CCNCC1=NC=CN1C1=CC(F)=C(CC(=O)C2=C(NC(=N2)C(F)(F)F)C2=CC(=CC=C2)C2=NN=C(N)O2)C(F)=C1
C26H21F5N8O2
null
null
1-{5-[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-2-(trifluoromethyl)-1H-imidazol-4-yl}-2-(4-{2-[(ethylamino)methyl]-1H-imidazol-1-yl}-2,6-difluorophenyl)ethan-1-one
null
null
null
InChI=1S/C12H10BrNO3/c1-7-10(12(15)16-2)17-11(14-7)8-3-5-9(13)6-4-8/h3-6H,1-2H3
AEPAZRTWGRAOPN-UHFFFAOYSA-N
CC1=C(OC(=N1)C2=CC=C(C=C2)Br)C(=O)OC
C12H10BrNO3
CC1=C(OC(=N1)C2=CC=C(C=C2)Br)C(=O)OC
methyl 2-(4-bromophenyl)-4-methyl-1,3-oxazole-5-carboxylate
methyl 2-(4-bromophenyl)-4-methyl-1,3-oxazole-5-carboxylate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002641","CHEMONTID:0001098","CHEMONTID:0001029","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Phenyl-1,3-oxazo...
null
null
InChI=1S/C26H29F4N5O4/c1-4-18(10-12-38-25(36)37-5-2)33-21-13-17(9-11-31-21)22-16(3)15-32-24(35-22)34-19-7-6-8-20(14-19)39-26(29,30)23(27)28/h6-9,11,13-15,18,23H,4-5,10,12H2,1-3H3,(H,31,33)(H,32,34,35)
AEPCTGFVXGTJQN-UHFFFAOYSA-N
CCOC(=O)OCCC(CC)NC1=CC(=CC=N1)C1=NC(NC2=CC(OC(F)(F)C(F)F)=CC=C2)=NC=C1C
C26H29F4N5O4
CCOC(=O)OCCC(CC)NC1=CC(=CC=N1)C1=NC(NC2=CC(OC(F)(F)C(F)F)=CC=C2)=NC=C1C
null
ethyl 3-{[4-(5-methyl-2-{[3-(1,1,2,2-tetrafluoroethoxy)phenyl]amino}pyrimidin-4-yl)pyridin-2-yl]amino}pentyl carbonate
null
null
null
InChI=1S/C20H18ClF3N2O3S/c1-2-30(28)6-5-29-19(27)8-14(13-4-3-12(22)7-17(13)23)15(9-25)16-10-26-11-18(24)20(16)21/h3-4,7,10-11,14-15H,2,5-6,8H2,1H3/t14-,15-,30?/m1/s1
AEPDEAMCINYJSV-HFTQOMLDSA-N
CC[S](=O)CCOC(=O)C[C@@H]([C@@H](C#N)C1=CN=CC(F)=C1Cl)C1=C(F)C=C(F)C=C1
C20H18ClF3N2O3S
null
null
2-(ethanesulfinyl)ethyl (3S,4R)-4-(4-chloro-5-fluoropyridin-3-yl)-4-cyano-3-(2,4-difluorophenyl)butanoate
null
null
null
InChI=1S/C24H20N8O5S2/c1-38(34,35)19-6-4-3-5-16(19)15-12-28-24(29-13-15)30-23(33)18-10-21(39(2,36)37)31-32(18)20-9-17-14(11-27-20)7-8-26-22(17)25/h3-13H,1-2H3,(H2,25,26)(H,28,29,30,33)
AEPDHXJOSATQCJ-UHFFFAOYSA-N
C[S](=O)(=O)C1=NN(C(=C1)C(=O)NC1=NC=C(C=N1)C1=C(C=CC=C1)[S](C)(=O)=O)C1=CC2=C(C=CN=C2N)C=N1
C24H20N8O5S2
null
null
1-(5-amino-2,6-naphthyridin-3-yl)-3-methanesulfonyl-N-[5-(2-methanesulfonylphenyl)pyrimidin-2-yl]-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C19H14F4N2O2/c1-9-15(16-13(22)7-10(27-3)8-14(16)23)18(25(2)24-9)19(26)17-11(20)5-4-6-12(17)21/h4-8H,1-3H3
AEPFKCSOXAAYLQ-UHFFFAOYSA-N
COC1=CC(F)=C(C2=C(N(C)N=C2C)C(=O)C2=C(F)C=CC=C2F)C(F)=C1
C19H14F4N2O2
null
null
4-(2,6-difluoro-4-methoxyphenyl)-5-(2,6-difluorobenzoyl)-1,3-dimethyl-1H-pyrazole
null
null
null
InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h8-9,18-25,27,30H,7,10-17H2,1-6H3/b9-8+/t19-,20-,21-,22+,23-,24+,25+,27+,28+,29-/m1/s1
AEPHOVGAMLEEPI-TXOASTNCSA-N
[H][C@@]1(CC[C@@]2([H])[C@]3([H])C(=O)C[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)\C=C\[C@@H](CC)C(C)C
C29H48O2
[H]C1(CCC2([H])C3([H])C(=O)CC4([H])CC(O)CCC4(C)C3([H])CCC12C)C(C)C=CC(CC)C(C)C
null
(1R,3aS,3bR,5aR,7S,9aS,9bS,11aR)-1-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-7-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-4-one
null
null
null
InChI=1S/C21H12F6N8O3/c1-34-9-11(16(33-34)20(22,23)24)14-18(35(37)38)31-13(8-30-14)10-4-2-3-5-12(10)32-19(36)15-17(21(25,26)27)29-7-6-28-15/h2-9H,1H3,(H,32,36)
AEPMAEGBDFQIFI-UHFFFAOYSA-N
CN1C=C(C(=N1)C(F)(F)F)C1=NC=C(N=C1[N](=O)=O)C1=C(NC(=O)C2=NC=CN=C2C(F)(F)F)C=CC=C1
C21H12F6N8O3
null
null
N-(2-{5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-6-nitropyrazin-2-yl}phenyl)-3-(trifluoromethyl)pyrazine-2-carboxamide
null
null
null
InChI=1S/C64H40/c1-2-18-44-38-48(37-34-41(44)16-1)62-53-26-7-11-30-57(53)64(58-31-12-8-27-54(58)62)59-33-15-20-43-35-36-46(40-60(43)59)45-21-13-22-47(39-45)61-51-24-5-9-28-55(51)63(56-29-10-6-25-52(56)61)50-32-14-19-42-17-3-4-23-49(42)50/h1-40H
AEPOMRFLRIXRQX-UHFFFAOYSA-N
C1=CC=C2C=C(C=CC2=C1)C3=C4C=CC=CC4=C(C5=CC=CC=C53)C6=CC=CC7=C6C=C(C=C7)C8=CC(=CC=C8)C9=C1C=CC=CC1=C(C1=CC=CC=C19)C1=CC=CC2=CC=CC=C21
C64H40
C1=CC=C2C=C(C=CC2=C1)C3=C4C=CC=CC4=C(C5=CC=CC=C53)C6=CC=CC7=C6C=C(C=C7)C8=CC(=CC=C8)C9=C1C=CC=CC1=C(C1=CC=CC=C19)C1=CC=CC2=CC=CC=C21
9-naphthalen-1-yl-10-[3-[8-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]phenyl]anthracene
9-(7-{3-[10-(naphthalen-1-yl)anthracen-9-yl]phenyl}naphthalen-1-yl)-10-(naphthalen-2-yl)anthracene
null
null
null
InChI=1S/C16H11ClF2IN3O/c1-8-15(24-16-11(19)6-9(18)7-12(16)20)14(23(2)22-8)13-10(17)4-3-5-21-13/h3-7H,1-2H3
AEPRSMLQMHXWCZ-UHFFFAOYSA-N
CN1N=C(C)C(OC2=C(F)C=C(F)C=C2I)=C1C1=C(Cl)C=CC=N1
C16H11ClF2IN3O
null
null
3-chloro-2-[4-(2,4-difluoro-6-iodophenoxy)-1,3-dimethyl-1H-pyrazol-5-yl]pyridine
null
null
null
InChI=1S/C15H24ClN5O2/c1-2-3-4-5-6-7-8-9-10-11-12(22)23-15-13(16)14-17-19-20-21(14)18-15/h2-11H2,1H3,(H,17,20)
AEQBPZVYBDDRGI-UHFFFAOYSA-N
CCCCCCCCCCCC(=O)OC1=NN2N=NNC2=C1Cl
C15H24ClN5O2
null
null
7-chloro-1H-pyrazolo[1,5-d][1,2,3,4]tetrazol-6-yl dodecanoate
null
null
null
InChI=1S/C23H26ClN5O3/c1-4-9-32-23(31)29-8-7-28(13-15(29)2)22(30)16-5-6-18-19(24)11-20(26-21(18)10-16)17-12-25-27(3)14-17/h5-6,10-12,14-15H,4,7-9,13H2,1-3H3/t15-/m1/s1
AEQCHOKGPAAWFI-OAHLLOKOSA-N
CCCOC(=O)N1CCN(C[C@H]1C)C(=O)C2=CC3=C(C=C2)C(=CC(=N3)C4=CN(N=C4)C)Cl
C23H26ClN5O3
CCCOC(=O)N1CCN(CC1C)C(=O)C2=CC3=C(C=C2)C(=CC(=N3)C4=CN(N=C4)C)Cl
propyl (2R)-4-[4-chloro-2-(1-methylpyrazol-4-yl)quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate
propyl (2R)-4-[4-chloro-2-(1-methyl-1H-pyrazol-4-yl)quinoline-7-carbonyl]-2-methylpiperazine-1-carboxylate
null
null
null
InChI=1S/C29H28N4O2/c1-35-24-14-10-21(11-15-24)28-26(7-4-16-32-28)29(34)33-23-12-8-20(9-13-23)25-6-3-2-5-22(25)19-27-30-17-18-31-27/h2-16,27,30-31H,17-19H2,1H3,(H,33,34)
AEQGXERUZXTPGE-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1=C(C=CC=N1)C(=O)NC1=CC=C(C=C1)C1=C(CC2NCCN2)C=CC=C1
C29H28N4O2
null
null
N-{2'-[(imidazolidin-2-yl)methyl]-[1,1'-biphenyl]-4-yl}-2-(4-methoxyphenyl)pyridine-3-carboxamide
null
null
null
InChI=1S/C9H18N4O.BrH/c1-4-7(13(5-2)6-3)8-11-12-9(10)14-8;/h7H,4-6H2,1-3H3,(H2,10,12);1H
AEQIBOMVNUCQSY-UHFFFAOYSA-N
Br.CCC(N(CC)CC)C1=NN=C(N)O1
C9H19BrN4O
null
null
5-[1-(diethylamino)propyl]-1,3,4-oxadiazol-2-amine hydrobromide
null
null
null
InChI=1S/C22H24ClNS2/c1-16-5-3-7-19(13-16)24-22(26-21-10-9-17(2)14-21)11-12-25-20-8-4-6-18(23)15-20/h3-8,11-13,15,17,21H,9-10,14H2,1-2H3/b12-11+,24-22?
AEQJINDWAUHSIL-QEZZJJBLSA-N
CC1CCC(C1)SC(\C=C\SC1=CC(Cl)=CC=C1)=NC1=CC(C)=CC=C1
C22H24ClNS2
null
null
(2E)-3-[(3-chlorophenyl)sulfanyl]-1-[(3-methylcyclopentyl)sulfanyl]-N-(3-methylphenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C21H27IN2O2/c1-3-15(22)14-24-11-9-17-16-6-4-5-7-18(16)23-20(17)19(24)8-10-21(2)25-12-13-26-21/h3-7,19,23H,8-14H2,1-2H3/b15-3-/t19-/m0/s1
AEQKFTZAHCUMEM-BMGHKUIESA-N
C/C=C(/CN1CCC2=C([C@@H]1CCC3(OCCO3)C)NC4=CC=CC=C24)\I
C21H27IN2O2
CC=C(CN1CCC2=C(C1CCC3(OCCO3)C)NC4=CC=CC=C24)I
(1S)-2-[(Z)-2-iodobut-2-enyl]-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
(1S)-2-[(2Z)-2-iodobut-2-en-1-yl]-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
null
null
null
InChI=1S/C8H14O5/c1-4-5(7(10)12-2)6(9)8(11)13-3/h5-6,9H,4H2,1-3H3/t5?,6-/m0/s1
AEQPKUUCNDKZMW-GDVGLLTNSA-N
CCC([C@H](O)C(=O)OC)C(=O)OC
C8H14O5
CCC(C(O)C(=O)OC)C(=O)OC
null
1,4-dimethyl (3S)-2-ethyl-3-hydroxybutanedioate
null
null
null
InChI=1S/C22H19N5O6/c1-33-16-10-17-21(18(23)11-16)24-19(12-2-6-14(7-3-12)26(29)30)20(25-22(17)28)13-4-8-15(9-5-13)27(31)32/h2-11,19-20,24H,23H2,1H3,(H,25,28)
AEQPYRRMGHHVOW-UHFFFAOYSA-N
COC1=CC(N)=C2NC(C(NC(=O)C2=C1)C1=CC=C(C=C1)[N](=O)=O)C1=CC=C(C=C1)[N](=O)=O
C22H19N5O6
null
null
9-amino-7-methoxy-2,3-bis(4-nitrophenyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-5-one
null
null
null
InChI=1S/C11H10ClN5O3S/c1-6(17(18)19)8-7(4-3-5-13-8)21-11-15-9(12)14-10(16-11)20-2/h3-6H,1-2H3
AEQRUBSKPNDGDG-UHFFFAOYSA-N
COC1=NC(SC2=C(N=CC=C2)C(C)[N](=O)=O)=NC(Cl)=N1
C11H10ClN5O3S
null
null
2-chloro-4-methoxy-6-{[2-(1-nitroethyl)pyridin-3-yl]sulfanyl}-1,3,5-triazine
null
null
null
InChI=1S/C17H17ClF4N2O/c1-3-4-5-11-9-23-10-14(19)16(11)24(2)15-7-6-12(8-13(15)18)25-17(20,21)22/h6-10H,3-5H2,1-2H3
AEQUFNKNFQBXNM-UHFFFAOYSA-N
CCCCC1=CN=CC(F)=C1N(C)C1=C(Cl)C=C(OC(F)(F)F)C=C1
C17H17ClF4N2O
null
null
3-butyl-N-[2-chloro-4-(trifluoromethoxy)phenyl]-5-fluoro-N-methylpyridin-4-amine
null
null
null