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chemical-structure

Dataset card Data Studio Files
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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/C25H17F3N2O2/c26-18-6-3-5-16(12-18)25(31)32-11-10-21(20-7-2-1-4-17(20)14-29)23(15-30)22-13-19(27)8-9-24(22)28/h1-9,12-13,21,23H,10-11H2/t21-,23+/m0/s1
AQNLWIRRTOCZTO-JTHBVZDNSA-N
FC1=CC([C@H](C#N)[C@@H](CCOC(=O)C2=CC(F)=CC=C2)C2=C(C=CC=C2)C#N)=C(F)C=C1
C25H17F3N2O2
null
null
(3R,4R)-4-cyano-3-(2-cyanophenyl)-4-(2,5-difluorophenyl)butyl 3-fluorobenzoate
null
null
null
InChI=1S/C24H22Cl2F3N3O5S/c1-12(2)17-10-31(22(33)13-5-4-6-30-9-13)11-18-21(37-38(3,35)36)20(23(34)32(17)18)19-15(25)7-14(8-16(19)26)24(27,28)29/h4-9,12,17-18H,10-11H2,1-3H3
AQNPAVPYBRHZAA-UHFFFAOYSA-N
CC(C)C1CN(CC2N1C(=O)C(=C2O[S](C)(=O)=O)C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C(=O)C1=CN=CC=C1
C24H22Cl2F3N3O5S
null
null
7-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-oxo-4-(propan-2-yl)-2-(pyridine-3-carbonyl)-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-8-yl methanesulfonate
null
null
null
InChI=1S/C26H29Cl2F4NS2/c1-3-4-5-6-7-8-10-18(2)35-24(33-19-13-14-21(27)23(29)17-19)15-16-34-25-20(26(30,31)32)11-9-12-22(25)28/h9,11-18H,3-8,10H2,1-2H3/b16-15+,33-24?
AQNPNFXVTVLUBG-GSFTTYKOSA-N
CCCCCCCCC(C)SC(\C=C\SC1=C(C=CC=C1Cl)C(F)(F)F)=NC1=CC(F)=C(Cl)C=C1
C26H29Cl2F4NS2
null
null
(2E)-N-(4-chloro-3-fluorophenyl)-3-{[2-chloro-6-(trifluoromethyl)phenyl]sulfanyl}-1-(decan-2-ylsulfanyl)prop-2-en-1-imine
null
null
null
InChI=1S/C18H26N2O/c19-17(15-9-5-2-6-10-15)16-11-12-20(18(16)21)13-14-7-3-1-4-8-14/h1,3-4,7-8,15-17H,2,5-6,9-13,19H2/t16-,17+/m1/s1
AQNPVSVPKLNKJC-SJORKVTESA-N
[H][C@@]1(CCN(CC2=CC=CC=C2)C1=O)[C@@H](N)C1CCCCC1
C18H26N2O
null
null
(3R)-3-[(S)-amino(cyclohexyl)methyl]-1-benzylpyrrolidin-2-one
null
null
null
InChI=1S/C18H11F4NO2S/c1-2-15-16(24)23-14-4-3-12(19)9-13(14)17(25-15,18(20,21)22)7-5-11-6-8-26-10-11/h2-4,6,8-10,15H,1H2,(H,23,24)/t15-,17+/m1/s1
AQNUKGFAURQFOH-WBVHZDCISA-N
FC1=CC=C2NC(=O)[C@H](O[C@@](C#CC3=CSC=C3)(C2=C1)C(F)(F)F)C=C
C18H11F4NO2S
FC1=CC=C2NC(=O)C(OC(C#CC3=CSC=C3)(C2=C1)C(F)(F)F)C=C
null
(3R,5S)-3-ethenyl-7-fluoro-5-[2-(thiophen-3-yl)ethynyl]-5-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzoxazepin-2-one
null
null
null
InChI=1S/C47H76N12O15S/c1-24(2)18-31(55-40(67)28(49)19-27-12-8-7-9-13-27)45(72)54-29(14-10-11-16-48)42(69)56-33(21-36(62)63)44(71)52-26(5)39(66)53-30(15-17-75-6)43(70)58-34(23-60)46(73)59-38(25(3)4)47(74)57-32(20-35(50)61)41(68)51-22-37(64)65/h7-9,12-13,24-26,28-34,38,60H,10-11,14-23,48-49H2,1-6H3,(H2,50,61)(H,51,68)(H...
AQNVMMONUZXZKU-MRUTUVJXSA-N
CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(O)=O
C47H76N12O15S
null
null
(3S)-3-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-4-methylpentanamido]hexanamido]-3-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}ethyl]carbamoyl}propanoic acid
null
null
null
InChI=1S/C6H9ClO2/c7-6(8)4-5-2-1-3-9-5/h5H,1-4H2/t5-/m1/s1
AQOAAQUHILXVHR-RXMQYKEDSA-N
ClC(=O)C[C@H]1CCCO1
C6H9ClO2
C1CC(OC1)CC(=O)Cl
2-[(2R)-oxolan-2-yl]acetyl chloride
2-[(2R)-oxolan-2-yl]acetyl chloride
{"alternativeparents":["CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0001022","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0001967","directparent":"CHEMONTID:0001967","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aliphatic heteromo...
{"ep":1,"fi":3,"us":1}
null
InChI=1S/C24H28O2/c1-13-7-19(8-14(2)23(13)25)22(21-12-17-5-6-18(21)11-17)20-9-15(3)24(26)16(4)10-20/h5-10,17-18,21-22,25-26H,11-12H2,1-4H3
AQOBDETXASJSBQ-UHFFFAOYSA-N
CC1=CC(=CC(C)=C1O)C(C1CC2CC1C=C2)C1=CC(C)=C(O)C(C)=C1
C24H28O2
CC1=CC(=CC(C)=C1O)C(C1CC2CC1C=C2)C1=CC(C)=C(O)C(C)=C1
null
4-({bicyclo[2.2.1]hept-5-en-2-yl}(4-hydroxy-3,5-dimethylphenyl)methyl)-2,6-dimethylphenol
null
null
null
InChI=1S/C25H35FN2O/c1-3-4-5-6-7-19-8-10-20(11-9-19)12-13-21-14-15-23(24(26)16-21)22-17-27-25(29-2)28-18-22/h14-20H,3-13H2,1-2H3
AQOJEQADSROFKR-UHFFFAOYSA-N
CCCCCCC1CCC(CCC2=CC(F)=C(C=C2)C2=CN=C(OC)N=C2)CC1
C25H35FN2O
null
null
5-{2-fluoro-4-[2-(4-hexylcyclohexyl)ethyl]phenyl}-2-methoxypyrimidine
null
null
null
InChI=1S/C39H48Cl3NO13/c1-22(44)16-17-27(45)47-20-25-29(48-18-23-12-8-6-9-13-23)31(49-19-24-14-10-7-11-15-24)28(43-36(46)39(40,41)42)34(51-25)50-21-26-30-32(54-37(2,3)53-30)33-35(52-26)56-38(4,5)55-33/h6-15,25-26,28-35H,16-21H2,1-5H3,(H,43,46)/t25-,26-,28-,29-,30+,31-,32+,33-,34-,35-/m1/s1
AQOOMOOKEHGNNQ-ZUVRASLVSA-N
[H][C@@]12OC(C)(C)O[C@]1([H])[C@@]1([H])OC(C)(C)O[C@@]1([H])[C@@H](CO[C@@H]1O[C@H](COC(=O)CCC(C)=O)[C@@H](OCC3=CC=CC=C3)[C@H](OCC3=CC=CC=C3)[C@H]1NC(=O)C(Cl)(Cl)Cl)O2
C39H48Cl3NO13
[H]C12OC(C)(C)OC1([H])C1([H])OC(C)(C)OC1([H])C(COC1OC(COC(=O)CCC(C)=O)C(OCC3=CC=CC=C3)C(OCC3=CC=CC=C3)C1NC(=O)C(Cl)(Cl)Cl)O2
[(2R,3S,4R,5R,6R)-6-[[(3aR,5R,5aS,8aS,8bR)-2,2,7,7-tetramethyl-5,5a,8a,8b-tetrahydro-3aH-di[1,3]dioxolo[4,5-a:5',4'-d]pyran-5-yl]methoxy]-3,4-bis(phenylmethoxy)-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl 4-oxopentanoate
[(2R,3S,4R,5R,6R)-3,4-bis(benzyloxy)-6-{[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0²,⁶]dodecan-8-yl]methoxy}-5-(2,2,2-trichloroacetamido)oxan-2-yl]methyl 4-oxopentanoate
null
null
null
InChI=1S/C23H42ClN3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-22-20-21(2)26-23(24)27-22/h20H,3-19H2,1-2H3,(H,25,26,27)
AQOQHJGRBJQQOO-UHFFFAOYSA-N
CCCCCCCCCCCCCCCCCCNC1=NC(Cl)=NC(C)=C1
C23H42ClN3
null
null
2-chloro-6-methyl-N-octadecylpyrimidin-4-amine
null
null
null
InChI=1S/C18H38N2O3Si/c1-17(2,3)23-16(21)20-12-9-10-15(14-20)19-11-13-22-24(7,8)18(4,5)6/h15,19H,9-14H2,1-8H3
AQORNCDUYQFQMV-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCCC(C1)NCCO[Si](C)(C)C(C)(C)C
C18H38N2O3Si
CC(C)(C)OC(=O)N1CCCC(C1)NCCO[Si](C)(C)C(C)(C)C
tert-butyl 3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]piperidine-1-carboxylate
tert-butyl 3-({2-[(tert-butyldimethylsilyl)oxy]ethyl}amino)piperidine-1-carboxylate
null
null
null
InChI=1S/C18H15BrCl2N2O3/c1-25-10-26-17(24)6-13(11-2-4-12(19)5-3-11)14(7-22)15-8-23-9-16(20)18(15)21/h2-5,8-9,13-14H,6,10H2,1H3/t13-,14-/m0/s1
AQOSRTLMRMAPMT-KBPBESRZSA-N
COCOC(=O)C[C@H]([C@H](C#N)C1=CN=CC(Cl)=C1Cl)C1=CC=C(Br)C=C1
C18H15BrCl2N2O3
null
null
methoxymethyl (3R,4S)-3-(4-bromophenyl)-4-cyano-4-(4,5-dichloropyridin-3-yl)butanoate
null
null
null
InChI=1S/C23H20N2O/c24-21-13-14-22(20-12-6-10-18-9-4-5-11-19(18)20)25-23(21)26-16-15-17-7-2-1-3-8-17/h1-14H,15-16,24H2
AQOXTOAJDXXQDP-UHFFFAOYSA-N
C1=CC=C(C=C1)CCOC2=C(C=CC(=N2)C3=CC=CC4=CC=CC=C43)N
C23H20N2O
C1=CC=C(C=C1)CCOC2=C(C=CC(=N2)C3=CC=CC4=CC=CC=C43)N
6-naphthalen-1-yl-2-(2-phenylethoxy)pyridin-3-amine
6-(naphthalen-1-yl)-2-(2-phenylethoxy)pyridin-3-amine
null
{"wo":1}
null
InChI=1S/C16H18O3/c1-12(17)19-16-9-4-6-13(16)8-11-15(2,3)14(18)7-5-10-16/h6,14,18H,4,9-10H2,1-3H3
AQOXWHZYIUDPHK-UHFFFAOYSA-N
CC(=O)OC12CCC=C1C#CC(C(C#CC2)O)(C)C
C16H18O3
CC(=O)OC12CCC=C1C#CC(C(C#CC2)O)(C)C
(7-hydroxy-6,6-dimethyl-4,5,8,9-tetradehydro-1,2,7,10-tetrahydrocyclopenta[9]annulen-10a-yl) acetate
7-hydroxy-8,8-dimethyl-2H,3H,3aH,4H,7H,8H-cyclopenta[9]annulen-3a-yl acetate
null
null
null
InChI=1S/C21H18BrN7O3/c1-4-6-14-7-5-8-16(29-21(30)27(2)25-26-29)15(14)13-32-19-11-12-28(24-19)20-17(31-3)9-10-18(22)23-20/h5,7-12H,13H2,1-3H3
AQOZRWHTNGROOV-UHFFFAOYSA-N
COC1=C(N=C(Br)C=C1)N1C=CC(OCC2=C(C=CC=C2C#CC)N2N=NN(C)C2=O)=N1
C21H18BrN7O3
null
null
1-[2-({[1-(6-bromo-3-methoxypyridin-2-yl)-1H-pyrazol-3-yl]oxy}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/C22H14Br2Cl2O2/c1-11-14-5-3-12(23)7-15(14)18(25)9-20(11)28-22(2)17-6-4-13(24)8-16(17)19(26)10-21(22)27/h3-10H,1-2H3
AQPADCRFFCOPFS-UHFFFAOYSA-N
CC1=C(OC2(C)C(=O)C=C(Cl)C3=CC(Br)=CC=C23)C=C(Cl)C2=C1C=CC(Br)=C2
C22H14Br2Cl2O2
null
null
6-bromo-1-[(6-bromo-4-chloro-1-methylnaphthalen-2-yl)oxy]-4-chloro-1-methyl-1,2-dihydronaphthalen-2-one
null
null
null
InChI=1S/C28H37Cl2NOS2/c1-7-8-24(15-9-20(2)3)34-27(17-18-33-26-16-10-21(29)19-25(26)30)31-22-11-13-23(14-12-22)32-28(4,5)6/h10-14,16-20,24H,7-9,15H2,1-6H3/b18-17-,31-27?
AQPAOINIWKCBSH-HUEYMYJISA-N
CCCC(CCC(C)C)SC(\C=C/SC1=C(Cl)C=C(Cl)C=C1)=NC1=CC=C(OC(C)(C)C)C=C1
C28H37Cl2NOS2
null
null
(2Z)-N-[4-(tert-butoxy)phenyl]-3-[(2,4-dichlorophenyl)sulfanyl]-1-[(7-methyloctan-4-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C25H15BrF8N2O2/c1-12-9-14(23(28,24(29,30)31)25(32,33)34)10-17(26)20(12)35-21(37)16-7-4-8-18(19(16)27)36-11-13-5-2-3-6-15(13)22(36)38/h2-10H,11H2,1H3,(H,35,37)
AQPCSPBBMADTEU-UHFFFAOYSA-N
CC1=CC(=CC(=C1NC(=O)C2=C(C(=CC=C2)N3CC4=CC=CC=C4C3=O)F)Br)C(C(F)(F)F)(C(F)(F)F)F
C25H15BrF8N2O2
CC1=CC(=CC(=C1NC(=O)C2=C(C(=CC=C2)N3CC4=CC=CC=C4C3=O)F)Br)C(C(F)(F)F)(C(F)(F)F)F
N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-2-fluoro-3-(3-oxo-1H-isoindol-2-yl)benzamide
N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-2-fluoro-3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)benzamide
null
null
null
InChI=1S/C17H16F3N5O/c1-3-4-13-12(17(18,19)20)9-15(26)25(23-13)14-6-5-11(2)16(22-14)24-8-7-21-10-24/h5-10H,3-4H2,1-2H3
AQPHOTITLAQJFX-UHFFFAOYSA-N
CCCC1=NN(C(=O)C=C1C(F)(F)F)C1=CC=C(C)C(=N1)N1C=CN=C1
C17H16F3N5O
null
null
2-[6-(1H-imidazol-1-yl)-5-methylpyridin-2-yl]-6-propyl-5-(trifluoromethyl)-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C29H24BrNO7S/c1-3-37-24-14-19(13-22(30)26(24)38-17-18-9-11-21(12-10-18)28(34)36-2)15-25-27(33)31(29(35)39-25)16-23(32)20-7-5-4-6-8-20/h4-15H,3,16-17H2,1-2H3/b25-15-
AQPJHQHMOBTHSR-MYYYXRDXSA-N
CCOC1=C(OCC2=CC=C(C=C2)C(=O)OC)C(Br)=CC(\C=C2/SC(=O)N(CC(=O)C3=CC=CC=C3)C2=O)=C1
C29H24BrNO7S
CCOC1=C(OCC2=CC=C(C=C2)C(=O)OC)C(Br)=CC(C=C2SC(=O)N(CC(=O)C3=CC=CC=C3)C2=O)=C1
null
methyl 4-[(2-bromo-4-{[(5Z)-2,4-dioxo-3-(2-oxo-2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl}-6-ethoxyphenoxy)methyl]benzoate
null
null
null
InChI=1S/C10H17BN5O10P2/c11-27(20,26-28(21,22)23)24-1-3-5(17)6(18)9(25-3)16-2-13-4-7(16)14-10(12)15-8(4)19/h2-3,5-6,9,17-18H,1H2,11H3,(H2,21,22,23)(H3,12,14,15,19)/q-1/p-2/t3-,5-,6-,9-/m1/s1
AQPKKIPNIJOZJP-UUOKFMHZSA-L
[H][C@]1(O[C@H](CO[P]([O-])(O[P]([O-])([O-])=O)[B+3]([H-])([H-])[H-])[C@@H](O)[C@H]1O)N1C=NC2=C1NC(N)=NC2=O
C10H15BN5O10P2
null
null
{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(phosphonatooxy)(trihydrogeniuide-λ¹-boranetriiumyl)-λ⁵-phosphanyl
null
null
null
InChI=1S/C19H22N2O5S2/c1-26-19(22)21-20-18(16-8-10-17(11-9-16)27(2)23)15-6-4-14(5-7-15)12-13-28(3,24)25/h4-11H,12-13H2,1-3H3,(H,21,22)
AQPKZLUJJNKXLW-UHFFFAOYSA-N
COC(=O)NN=C(C1=CC=C(CC[S](C)(=O)=O)C=C1)C1=CC=C(C=C1)[S](C)=O
C19H22N2O5S2
null
null
N'-[(4-methanesulfinylphenyl)[4-(2-methanesulfonylethyl)phenyl]methylidene]methoxycarbohydrazide
null
null
null
InChI=1S/C15H12ClN3O3/c1-2-19-15(21)12(8-17-19)14(20)10-4-3-9(16)7-11(10)13-5-6-18-22-13/h3-8,21H,2H2,1H3
AQPRFDJWHZNGRF-UHFFFAOYSA-N
CCN1N=CC(C(=O)C2=C(C=C(Cl)C=C2)C2=CC=NO2)=C1O
C15H12ClN3O3
null
null
4-[4-chloro-2-(1,2-oxazol-5-yl)benzoyl]-1-ethyl-1H-pyrazol-5-ol
null
null
null
InChI=1S/C20H19BrClFN2O3S/c1-2-29(27)7-6-28-19(26)10-16(13-4-3-5-15(23)8-13)17(11-24)14-9-18(22)20(21)25-12-14/h3-5,8-9,12,16-17H,2,6-7,10H2,1H3/t16-,17+,29?/m1/s1
AQPTYWUMBGZERJ-PBIRFBQVSA-N
CC[S](=O)CCOC(=O)C[C@@H]([C@@H](C#N)C1=CN=C(Br)C(Cl)=C1)C1=CC(F)=CC=C1
C20H19BrClFN2O3S
null
null
2-(ethanesulfinyl)ethyl (3S,4R)-4-(6-bromo-5-chloropyridin-3-yl)-4-cyano-3-(3-fluorophenyl)butanoate
null
null
null
InChI=1S/C22H36N4O12/c1-14(27)25-19-21(37-17(4)30)20(36-16(3)29)18(13-35-15(2)28)38-22(19)34-12-11-33-10-9-32-8-7-31-6-5-24-26-23/h18-22H,5-13H2,1-4H3,(H,25,27)/t18-,19-,20-,21-,22-/m1/s1
AQPVGIKKQFFGEK-ZGJYDULXSA-N
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCCOCCOCCOCCN=[N+]=[N-])COC(=O)C)OC(=O)C)OC(=O)C
C22H36N4O12
CC(=O)NC1C(C(C(OC1OCCOCCOCCOCCN=[N+]=[N-])COC(=O)C)OC(=O)C)OC(=O)C
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
[(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-6-(2-{2-[2-(2-azidoethoxy)ethoxy]ethoxy}ethoxy)-5-acetamidooxan-2-yl]methyl acetate
null
null
null
InChI=1S/C45H33NO/c1-45(2)37-12-8-13-39(43(37)35-24-19-29-15-16-30-20-25-38(45)44(35)42(29)30)46(32-9-4-3-5-10-32)33-22-17-28(18-23-33)31-21-26-41-36(27-31)34-11-6-7-14-40(34)47-41/h3-14,17-27H,15-16H2,1-2H3
AQQACXRPKCEEDL-UHFFFAOYSA-N
CC1(C)C2=CC=C3CCC4=CC=C(C2=C34)C2=C(C=CC=C12)N(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=C2OC3=CC=CC=C3C2=C1
C45H33NO
null
null
8,8-dimethyl-N-(4-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}phenyl)-N-phenylpentacyclo[10.5.2.0²,⁷.0⁹,¹⁸.0¹⁵,¹⁹]nonadeca-1(17),2,4,6,9,11,15,18-octaen-3-amine
null
null
null
InChI=1S/C16H17ClFN7O/c1-9-6-14(25-24-9)22-15-11(17)8-20-16(23-15)21-13(4-5-26)12-3-2-10(18)7-19-12/h2-3,6-8,13,26H,4-5H2,1H3,(H3,20,21,22,23,24,25)/t13-/m0/s1
AQQADVDSUMFOJQ-ZDUSSCGKSA-N
CC1=CC(=NN1)NC2=NC(=NC=C2Cl)N[C@@H](CCO)C3=NC=C(C=C3)F
C16H17ClFN7O
CC1=CC(=NN1)NC2=NC(=NC=C2Cl)NC(CCO)C3=NC=C(C=C3)F
(3S)-3-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-3-(5-fluoro-2-pyridinyl)propan-1-ol
(3S)-3-({5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}amino)-3-(5-fluoropyridin-2-yl)propan-1-ol
{"alternativeParents":["CHEMONTID:0002458","CHEMONTID:0001262","CHEMONTID:0000089","CHEMONTID:0003886","CHEMONTID:0001031","CHEMONTID:0001030","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000286","CHEMONTID:0001517","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001893","...
null
null
InChI=1S/C8H11P.C4H7.C2H3N.BF4.Pd/c1-9(2)8-6-4-3-5-7-8;1-4(2)3;1-2-3;2-1(3,4)5;/h3-7H,1-2H3;1-2H2,3H3;1H3;;/q;-1;;-1;+2
AQQATUPJOWDVQM-UHFFFAOYSA-N
[F-][B+3]([F-])([F-])[F-].CC#[N][Pd++]12([CH2-][C]1(C)=[CH2]2)[P](C)(C)C1=CC=CC=C1
C14H21BF4NPPd
null
null
null
null
null
null
InChI=1S/C10H9N3O/c1-2-6-11-10(5-1)13-12-8-9-4-3-7-14-9/h1-8H,(H,11,13)
AQQBIFLQQZWBQB-UHFFFAOYSA-N
C1=CC=NC(=C1)NN=CC2=CC=CO2
C10H9N3O
C1=CC=NC(=C1)NN=CC2=CC=CO2
N-(furan-2-ylmethylideneamino)pyridin-2-amine
2-{2-[(furan-2-yl)methylidene]hydrazin-1-yl}pyridine
{"alternativeParents":["CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0004140","CHEMONTID:0000116","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000323","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000089","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C18H13BrF4I2N6O/c1-29-16(20)14(15(28-29)18(21,22)23)17(32)30(8-2-3-8)7-10-11(24)4-9(5-12(10)25)31-26-6-13(19)27-31/h4-6,8H,2-3,7H2,1H3
AQQBXLOQEKAFFG-UHFFFAOYSA-N
CN1N=C(C(C(=O)N(CC2=C(I)C=C(C=C2I)N2N=CC(Br)=N2)C2CC2)=C1F)C(F)(F)F
C18H13BrF4I2N6O
CN1N=C(C(C(=O)N(CC2=C(I)C=C(C=C2I)N2N=CC(Br)=N2)C2CC2)=C1F)C(F)(F)F
null
N-{[4-(4-bromo-2H-1,2,3-triazol-2-yl)-2,6-diiodophenyl]methyl}-N-cyclopropyl-5-fluoro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C50H80N10O17/c1-7-27(5)40(59-42(68)30(52)16-12-13-23-51)49(75)56-34(24-29-14-10-9-11-15-29)46(72)54-31(17-20-36(62)63)43(69)53-33(19-22-38(66)67)45(71)60-41(28(6)8-2)48(74)55-32(18-21-37(64)65)44(70)57-35(25-61)47(73)58-39(26(3)4)50(76)77/h9-11,14-15,26-28,30-35,39-41,61H,7-8,12-13,16-25,51-52H2,1-6H3,(H,53,69...
AQQBXYNQBZCITF-LNBGBNIOSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(O)=O
C50H80N10O17
null
null
(4S)-4-{[(1S,2S)-1-{[(1S)-3-carboxy-1-{[(1S)-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}-2-hydroxyethyl]carbamoyl}propyl]carbamoyl}-2-methylbutyl]carbamoyl}-4-[(2S)-4-carboxy-2-[(2S)-2-[(2S,3S)-2-[(2S)-2,6-diaminohexanamido]-3-methylpentanamido]-3-phenylpropanamido]butanamido]butanoic acid
null
null
null
InChI=1S/C19H11N2O/c1-4-10-16-11(5-1)21-13-7-3-9-15-18(13)19(16)17-12(20-10)6-2-8-14(17)22-15/h1-9,20-21H/q+1
AQQCYHUNYKGLNM-UHFFFAOYSA-N
N1C2=CC=CC3=C2[C+]2C4=C1C=CC=C4OC1=CC=CC(N3)=C21
C19H11N2O
null
null
8-oxa-14,22-diazahexacyclo[11.7.1.1³,¹⁹.0²,⁷.0⁹,²¹.0¹⁵,²⁰]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-1-ylium
null
null
null
InChI=1S/C15H13N5O4S/c1-10-18-9-20(19-10)13-5-11(8-21)3-4-14(13)24-15-16-6-12(7-17-15)25(2,22)23/h3-9H,1-2H3
AQQDWLLKMSNSDO-UHFFFAOYSA-N
CC1=NN(C=N1)C1=C(OC2=NC=C(C=N2)[S](C)(=O)=O)C=CC(C=O)=C1
C15H13N5O4S
CC1=NN(C=N1)C1=C(OC2=NC=C(C=N2)S(C)(=O)=O)C=CC(C=O)=C1
null
4-[(5-methanesulfonylpyrimidin-2-yl)oxy]-3-(3-methyl-1H-1,2,4-triazol-1-yl)benzaldehyde
null
null
null
InChI=1S/C30H34N8O2/c1-30(2,3)40-29(39)36-13-11-20(12-14-36)25-16-23(26-27(31)33-18-34-38(25)26)21-9-10-22-24(15-21)35-37(28(22)32)17-19-7-5-4-6-8-19/h4-10,15-16,18,20H,11-14,17,32H2,1-3H3,(H2,31,33,34)
AQQFSKHQVFWUSK-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCC(CC1)C2=CC(=C3N2N=CN=C3N)C4=CC5=NN(C(=C5C=C4)N)CC6=CC=CC=C6
C30H34N8O2
CC(C)(C)OC(=O)N1CCC(CC1)C2=CC(=C3N2N=CN=C3N)C4=CC5=NN(C(=C5C=C4)N)CC6=CC=CC=C6
tert-butyl 4-[4-amino-5-(3-amino-2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
tert-butyl 4-[4-amino-5-(3-amino-2-benzyl-2H-indazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004418","CHEMONTID:0002411","CHEMONTID:0002257","CHEMONTID:0003886","CHEMONTID:0002279","CHEMONTID:0004107","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0002452","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0003940","CHEMONTID:000...
{"wo":2,"ep":3,"us":1}
null
InChI=1S/C20H25N2O8PS/c1-22-11-15(14-9-10-29-12-14)20(19(22)24,13-30-31(25,27-2)28-3)18(23)21-16-7-5-6-8-17(16)32(4)26/h5-10,12,15H,11,13H2,1-4H3,(H,21,23)
AQQKALSKWIORCK-UHFFFAOYSA-N
CO[P](=O)(OC)OCC1(C(CN(C)C1=O)C1=COC=C1)C(=O)NC1=C(C=CC=C1)[S](C)=O
C20H25N2O8PS
null
null
[4-(furan-3-yl)-3-[(2-methanesulfinylphenyl)carbamoyl]-1-methyl-2-oxopyrrolidin-3-yl]methyl dimethyl phosphate
null
null
null
InChI=1S/C18H16N4O2/c1-24-17(23)11-6-7-14-13(8-11)12(9-19-14)10-20-18-21-15-4-2-3-5-16(15)22-18/h2-9,19H,10H2,1H3,(H2,20,21,22)
AQQSKNKMWJXSCM-UHFFFAOYSA-N
COC(=O)C1=CC2=C(C=C1)NC=C2CNC3=NC4=CC=CC=C4N3
C18H16N4O2
COC(=O)C1=CC2=C(C=C1)NC=C2CNC3=NC4=CC=CC=C4N3
methyl 3-[(1H-benzimidazol-2-ylamino)methyl]-1H-indole-5-carboxylate
methyl 3-{[(1H-1,3-benzodiazol-2-yl)amino]methyl}-1H-indole-5-carboxylate
null
null
null
InChI=1S/C49H28N4OS/c1-3-13-29(14-4-1)47-50-48(30-15-5-2-6-16-30)52-49(51-47)31-23-24-33-36(27-31)40(28-37-32-17-8-11-21-41(32)54-46(33)37)53-38-20-10-7-18-34(38)44-39(53)25-26-43-45(44)35-19-9-12-22-42(35)55-43/h1-28H
AQQSLKPSGUDUAD-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC4=C(C=C5C6=CC=CC=C6OC5=C4C=C3)N7C8=C(C9=CC=CC=C97)C1=C(C=C8)SC2=CC=CC=C21)C1=CC=CC=C1
C49H28N4OS
C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC4=C(C=C5C6=CC=CC=C6OC5=C4C=C3)N7C8=C(C9=CC=CC=C97)C1=C(C=C8)SC2=CC=CC=C21)C1=CC=CC=C1
14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-5-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
14-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-17-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaen-8-yl]-9-thia-14-azapentacyclo[11.7.0.0²,¹⁰.0³,⁸.0¹⁵,²⁰]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
null
null
null
InChI=1S/C9H9NO6S/c11-9(12)5-6-17(15,16)8-3-1-7(2-4-8)10(13)14/h1-4H,5-6H2,(H,11,12)
AQQSNCWESPCUOC-UHFFFAOYSA-N
C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)CCC(=O)O
C9H9NO6S
C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)CCC(=O)O
3-(4-nitrophenyl)sulfonylpropanoic acid
3-(4-nitrobenzenesulfonyl)propanoic acid
null
{"ep":2,"gb":1,"us":1}
null
InChI=1S/C46H30O/c1-4-14-31(15-5-1)33-24-26-35(27-25-33)46-45(41-30-36(28-29-42(41)47-46)32-16-6-2-7-17-32)44-39-22-12-10-20-37(39)43(34-18-8-3-9-19-34)38-21-11-13-23-40(38)44/h1-30H/i10D,11D,12D,13D,20D,21D,22D,23D,24D,25D,26D,27D
AQQUBPFGDAPNDP-WZUXZWMSSA-N
[2H]C1=C(C(=C2C(=C1[2H])C(=C3C(=C(C(=C(C3=C2C4=C(OC5=C4C=C(C=C5)C6=CC=CC=C6)C7=C(C(=C(C(=C7[2H])[2H])C8=CC=CC=C8)[2H])[2H])[2H])[2H])[2H])[2H])C9=CC=CC=C9)[2H])[2H]
C46H30O
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=C(C4=C(O3)C=CC(=C4)C5=CC=CC=C5)C6=C7C=CC=CC7=C(C8=CC=CC=C86)C9=CC=CC=C9
3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-5-phenyl-2-(2,3,5,6-tetradeuterio-4-phenylphenyl)-1-benzofuran
2-[(2,3,5,6-²H₄)-[1,1'-biphenyl]-4-yl]-5-phenyl-3-[10-phenyl(1,2,3,4,5,6,7,8-²H₈)anthracen-9-yl]-1-benzofuran
null
null
null
InChI=1S/C18H12ClF2N3O4/c19-5-1-2-6-26-18(10-22)7-13-12(16(25)28-18)3-4-14(21)15(13)27-17-23-8-11(20)9-24-17/h1,3-5,8-9H,2,6-7H2
AQQWBUQETUVNQI-UHFFFAOYSA-N
FC1=CN=C(OC2=C3CC(OCCC=CCl)(OC(=O)C3=CC=C2F)C#N)N=C1
C18H12ClF2N3O4
null
null
3-[(4-chlorobut-3-en-1-yl)oxy]-6-fluoro-5-[(5-fluoropyrimidin-2-yl)oxy]-1-oxo-3,4-dihydro-1H-2-benzopyran-3-carbonitrile
null
null
null
InChI=1S/C19H17N3O2/c20-9-13-2-1-3-14(6-13)16-7-15-4-5-21-10-18(15)19(8-16)22-17(11-23)12-24/h1-8,10,17,22-24H,11-12H2
AQQXIKZIJHNJOX-UHFFFAOYSA-N
OCC(CO)NC1=CC(=CC2=C1C=NC=C2)C1=CC(=CC=C1)C#N
C19H17N3O2
null
null
3-{8-[(1,3-dihydroxypropan-2-yl)amino]isoquinolin-6-yl}benzonitrile
null
null
null
InChI=1S/C20H17ClF4N2O3/c1-10(2)29-17(28)7-12(18-15(22)4-3-5-16(18)23)13(8-26)11-6-14(21)19(27-9-11)30-20(24)25/h3-6,9-10,12-13,20H,7H2,1-2H3/t12-,13-/m0/s1
AQQYLXLORDNYAJ-STQMWFEESA-N
CC(C)OC(=O)C[C@@H]([C@@H](C#N)C1=CN=C(OC(F)F)C(Cl)=C1)C1=C(F)C=CC=C1F
C20H17ClF4N2O3
null
null
propan-2-yl (3S,4R)-4-[5-chloro-6-(difluoromethoxy)pyridin-3-yl]-4-cyano-3-(2,6-difluorophenyl)butanoate
null
null
null
InChI=1S/C27H36N2O5S/c1-8-11-12-13-20(9-2)34-27-24(19(6)28-29(27)10-3)25(30)21-16-17(4)26-23(18(21)5)22(33-7)14-15-35(26,31)32/h16,20,22H,8-11,14-15H2,1-7H3
AQQZHUAUZYLQKL-UHFFFAOYSA-N
CCCC#CC(CC)OC1=C(C(=O)C2=CC(C)=C3C(C(CC[S]3(=O)=O)OC)=C2C)C(C)=NN1CC
C27H36N2O5S
null
null
6-[1-ethyl-3-methyl-5-(oct-4-yn-3-yloxy)-1H-pyrazole-4-carbonyl]-4-methoxy-5,8-dimethyl-3,4-dihydro-2H-1λ⁶-benzothiopyran-1,1-dione
null
null
null
InChI=1S/C57H36N2O/c1-4-17-37(18-5-1)41-31-33-43(46(35-41)51-36-50(39-20-6-2-7-21-39)58-56(59-51)40-22-8-3-9-23-40)44-25-16-26-45-54-42-24-11-10-19-38(42)32-34-49(54)57(55(44)45)47-27-12-14-29-52(47)60-53-30-15-13-28-48(53)57/h1-36H
AQQZPNNFAVDAIM-UHFFFAOYSA-N
O1C2=CC=CC=C2C2(C3=CC=C4C=CC=CC4=C3C3=CC=CC(=C23)C2=C(C=C(C=C2)C2=CC=CC=C2)C2=NC(=NC(=C2)C2=CC=CC=C2)C2=CC=CC=C2)C2=CC=CC=C12
C57H36N2O
O1C2=CC=CC=C2C2(C3=CC=C4C=CC=CC4=C3C3=CC=CC(=C23)C2=C(C=C(C=C2)C2=CC=CC=C2)C2=NC(=NC(=C2)C2=CC=CC=C2)C2=CC=CC=C2)C2=CC=CC=C12
null
2,4-diphenyl-6-(4-{spiro[benzo[c]fluorene-7,9'-xanthen]-8-yl}-[1,1'-biphenyl]-3-yl)pyrimidine
null
null
null
InChI=1S/C10H16N2OS4/c13-9-11(1-5-14-9)2-6-15-10-12(3-7-16-10)4-8-17-10/h1-8H2
AQRCBEAZHAUGQW-UHFFFAOYSA-N
O=C1SCCN1CCSC12SCCN1CCS2
C10H16N2OS4
null
null
3-(2-{tetrahydro-2H-[1,3]thiazolo[2,3-b][1,3]thiazol-7a-ylsulfanyl}ethyl)-1,3-thiazolidin-2-one
null
null
null
InChI=1S/C22H38O5Si/c1-10-25-20(23)14-12-17(3)16-18(4)19(13-15-21(24)26-11-2)27-28(8,9)22(5,6)7/h12-16,18-19H,10-11H2,1-9H3/b14-12+,15-13+,17-16+/t18-,19-/m0/s1
AQRGEYGMCINYMW-XRQBOUKZSA-N
CCOC(=O)\C=C\[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)\C=C(/C)\C=C\C(=O)OCC
C22H38O5Si
CCOC(=O)C=CC(O[Si](C)(C)C(C)(C)C)C(C)C=C(C)C=CC(=O)OCC
diethyl (2E,4E,6S,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldeca-2,4,8-trienedioate
1,10-diethyl (2E,4E,6S,7S,8E)-7-[(tert-butyldimethylsilyl)oxy]-4,6-dimethyldeca-2,4,8-trienedioate
null
null
null
InChI=1S/C23H23N5O5/c1-7-15-9-8-10-18(28-22(29)27(5)25-26-28)17(15)13-31-24-14(2)16-11-12-19(30-6)21-20(16)32-23(3,4)33-21/h1,8-12H,13H2,2-6H3
AQRGIDZCWGKEIW-UHFFFAOYSA-N
COC1=C2OC(C)(C)OC2=C(C=C1)C(C)=NOCC1=C(C=CC=C1C#C)N1N=NN(C)C1=O
C23H23N5O5
null
null
1-{3-ethynyl-2-[({[1-(7-methoxy-2,2-dimethyl-2H-1,3-benzodioxol-4-yl)ethylidene]amino}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C47H81N13O14/c1-11-25(10)38(60-44(70)31(19-34(50)63)56-41(67)28(16-22(4)5)55-40(66)26-13-12-14-51-26)46(72)58-36(23(6)7)45(71)57-30(18-33(49)62)42(68)54-27(15-21(2)3)39(65)52-20-35(64)53-29(17-32(48)61)43(69)59-37(24(8)9)47(73)74/h21-31,36-38,51H,11-20H2,1-10H3,(H2,48,61)(H2,49,62)(H2,50,63)(H,52,65)(H,53,64)(...
AQRKDNXXBLRNBZ-YQCLGEOOSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(O)=O
C47H81N13O14
null
null
(2S)-2-[(2S)-3-carbamoyl-2-{2-[(2S)-2-[(2S)-3-carbamoyl-2-[(2S)-2-[(2S,3S)-2-[(2S)-3-carbamoyl-2-[(2S)-4-methyl-2-{[(2S)-pyrrolidin-2-yl]formamido}pentanamido]propanamido]-3-methylpentanamido]-3-methylbutanamido]propanamido]-4-methylpentanamido]acetamido}propanamido]-3-methylbutanoic acid
null
null
null
InChI=1S/C45H26N4S/c1-2-12-27(13-3-1)45-47-38(26-39(48-45)37-17-10-11-21-46-37)29-24-33(44-36(25-29)32-16-6-9-20-42(32)50-44)28-22-34-30-14-4-7-18-40(30)49-41-19-8-5-15-31(41)35(23-28)43(34)49/h1-26H
AQROUVDHNGLSID-UHFFFAOYSA-N
S1C2=CC=CC=C2C2=CC(=CC(=C12)C1=CC2=C3N(C4=CC=CC=C4C3=C1)C1=CC=CC=C21)C1=NC(=NC(=C1)C1=CC=CC=N1)C1=CC=CC=C1
C45H26N4S
null
null
10-{4-[2-phenyl-6-(pyridin-2-yl)pyrimidin-4-yl]-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-1-azapentacyclo[10.6.1.0²,⁷.0⁸,¹⁹.0¹³,¹⁸]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
null
null
null
InChI=1S/C25H21BrF2N2O4/c26-17-10-16(11-20(12-17)33-18-6-2-1-3-7-18)21-14-30-24(32)22(21)23(31)29-13-15-5-4-8-19(9-15)34-25(27)28/h1-12,21-22,25H,13-14H2,(H,29,31)(H,30,32)
AQRRBKBYZZHAEO-UHFFFAOYSA-N
FC(F)OC1=CC=CC(CNC(=O)C2C(CNC2=O)C2=CC(OC3=CC=CC=C3)=CC(Br)=C2)=C1
C25H21BrF2N2O4
null
null
4-(3-bromo-5-phenoxyphenyl)-N-{[3-(difluoromethoxy)phenyl]methyl}-2-oxopyrrolidine-3-carboxamide
null
null
null
InChI=1S/C151H207N37O30/c1-11-83(6)124(187-143(211)117(71-95-76-165-105-46-28-25-43-101(95)105)177-133(201)107(48-30-32-60-153)171-136(204)114(67-92-53-57-98(193)58-54-92)182-147(215)125(84(7)12-2)188-148(216)126(85(8)13-3)186-128(196)87(10)168-134(202)119(73-123(155)194)180-144(212)121(79-190)184-129(197)102(154)78-18...
AQRRLFSYYHDXBQ-GCLGHSNYSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H...
C151H207N37O30
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)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S,3S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-hydroxypropanamido]-3-carbamoylpropanamido]propanamido]-3-methylpentanamido]-3-met...
null
null
null
InChI=1S/C28H26ClF6N5O9S/c1-5-46-21(41)22(48-23(42)26(2,3)38-25(44)47-13-14-9-7-6-8-10-14)49-24(43)37-20-17(50(4)45)18(28(33,34)35)39-40(20)19-16(29)11-15(12-36-19)27(30,31)32/h6-12,22H,5,13H2,1-4H3,(H,37,43)(H,38,44)
AQRSASRUBCXXBL-UHFFFAOYSA-N
CCOC(=O)C(OC(=O)NC1=C(C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C(F)(F)F)[S](C)=O)OC(=O)C(C)(C)NC(=O)OCC1=CC=CC=C1
C28H26ClF6N5O9S
null
null
1-[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-methanesulfinyl-3-(trifluoromethyl)-1H-pyrazol-5-yl}carbamoyl)oxy]-2-ethoxy-2-oxoethyl 2-{[(benzyloxy)carbonyl]amino}-2-methylpropanoate
null
null
null
InChI=1S/C26H25N5O2S/c1-15(2)20-8-7-9-23(31-26(32)30(6)28-29-31)22(20)13-33-24-11-16(3)21(10-17(24)4)25-18(5)19(12-27)14-34-25/h7-11,14H,1,13H2,2-6H3
AQRUHELNWIMWMW-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C3=C(C)C(=CS3)C#N)C(C)=C2)C(=CC=C1)C(C)=C
C26H25N5O2S
null
null
5-(2,5-dimethyl-4-{[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)-6-(prop-1-en-2-yl)phenyl]methoxy}phenyl)-4-methylthiophene-3-carbonitrile
null
null
null
InChI=1S/C23H24N4O5/c1-26(2)25-16-8-17(9-16)27-21(15-5-6-31-12-15)24-11-18(22(27)29)23(30)32-20-10-19(28)13-3-4-14(20)7-13/h5-6,10-14,17H,3-4,7-9H2,1-2H3
AQRYTXNXXKMGMP-UHFFFAOYSA-N
CN(C)N=C1CC(C1)N1C(=O)C(=CN=C1C1=COC=C1)C(=O)OC1=CC(=O)C2CCC1C2
C23H24N4O5
CN(C)N=C1CC(C1)N1C(=O)C(=CN=C1C1=COC=C1)C(=O)OC1=CC(=O)C2CCC1C2
null
4-oxobicyclo[3.2.1]oct-2-en-2-yl 1-[3-(2,2-dimethylhydrazin-1-ylidene)cyclobutyl]-2-(furan-3-yl)-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C22H22Cl2F3N5O2/c1-30(31(2)20(33)32-7-3-4-8-32)19-9-14(5-6-28-19)18-13-21(34-29-18,22(25,26)27)15-10-16(23)12-17(24)11-15/h5-6,9-12H,3-4,7-8,13H2,1-2H3
AQSALBPBFYHRFR-UHFFFAOYSA-N
CN(N(C)C1=CC(=CC=N1)C1=NOC(C1)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F)C(=O)N1CCCC1
C22H22Cl2F3N5O2
null
null
N'-{4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]pyridin-2-yl}-N,N'-dimethylpyrrolidine-1-carbohydrazide
null
null
null
InChI=1S/C20H23NO3/c1-4-24-20(23)19(22)21(13-17-10-6-5-7-11-17)14-18-12-8-9-15(2)16(18)3/h5-12H,4,13-14H2,1-3H3
AQSBDSJKUSPGQF-UHFFFAOYSA-N
CCOC(=O)C(=O)N(CC1=CC=CC=C1)CC2=CC=CC(=C2C)C
C20H23NO3
CCOC(=O)C(=O)N(CC1=CC=CC=C1)CC2=CC=CC(=C2C)C
ethyl 2-[benzyl-[(2,3-dimethylphenyl)methyl]amino]-2-oxoacetate
ethyl {benzyl[(2,3-dimethylphenyl)methyl]carbamoyl}formate
null
null
null
InChI=1S/C16H18O5/c1-10-13-14(21-15(10)17)12(20-16(13)18-2)9-19-8-11-6-4-3-5-7-11/h3-7,12-14,16H,1,8-9H2,2H3/t12-,13-,14-,16+/m1/s1
AQSBYSGXMSGDSR-KQTLUZQSSA-N
[H][C@]12OC(=O)C(=C)[C@@]1([H])[C@@H](OC)O[C@@H]2COCC1=CC=CC=C1
C16H18O5
null
null
(3aR,4S,6R,6aS)-6-[(benzyloxy)methyl]-4-methoxy-3-methylidene-hexahydrofuro[2,3-c]furan-2-one
null
null
null
InChI=1S/C26H29ClN6O2/c1-5-7-17-8-6-9-22(33-26(34)32(4)29-30-33)21(17)15-35-23-13-12-19(14-20(23)18-10-11-18)24-25(27)31(3)16(2)28-24/h6,8-9,12-14,18H,5,7,10-11,15H2,1-4H3
AQSDFDYCEUSKPP-UHFFFAOYSA-N
CCCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C=C1)C1=C(Cl)N(C)C(C)=N1)C1CC1
C26H29ClN6O2
null
null
1-(2-{[4-(5-chloro-1,2-dimethyl-1H-imidazol-4-yl)-2-cyclopropylphenoxy]methyl}-3-propylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H25BrF3N5O3/c1-15(2)33-25(37)19-12-17-8-5-6-9-18(17)16(3)23(19)35(4)26(38)21-13-22(39-14-27(29,30)31)34-36(21)24-20(28)10-7-11-32-24/h5-13,15H,14H2,1-4H3,(H,33,37)
AQSDWOWACFLYFQ-UHFFFAOYSA-N
CC(C)NC(=O)C1=CC2=C(C=CC=C2)C(C)=C1N(C)C(=O)C1=CC(OCC(F)(F)F)=NN1C1=C(Br)C=CC=N1
C27H25BrF3N5O3
CC(C)NC(=O)C1=CC2=C(C=CC=C2)C(C)=C1N(C)C(=O)C1=CC(OCC(F)(F)F)=NN1C1=C(Br)C=CC=N1
null
1-(3-bromopyridin-2-yl)-N-methyl-N-{1-methyl-3-[(propan-2-yl)carbamoyl]naphthalen-2-yl}-3-(2,2,2-trifluoroethoxy)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C64H91N17O15S/c1-6-33(3)53(80-60(91)46(75-55(86)40(66)16-12-13-22-65)25-36-30-71-42-18-11-9-15-39(36)42)62(93)78-45(24-35-29-70-41-17-10-8-14-38(35)41)58(89)77-48(27-51(68)83)59(90)73-43(19-20-50(67)82)56(87)74-44(21-23-97-5)57(88)76-47(26-37-31-69-32-72-37)61(92)81-54(34(4)7-2)63(94)79-49(64(95)96)28-52(84)85...
AQSFDDSQXRXYLY-HZAIKZILSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(=O)N[C@@H](CC(O)=O)C(O)=O
C64H91N17O15S
null
null
(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-4-carbamoyl-2-[(2S)-3-carbamoyl-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2,6-diaminohexanamido]-3-(1H-indol-3-yl)propanamido]-3-methylpentanamido]-3-(1H-indol-3-yl)propanamido]propanamido]butanamido]-4-(methylsulfanyl)butanamido]-3-(1H-imidazol-5-yl)propanamido]-3-methylpentanamido]but...
null
null
null
InChI=1S/C66H44N2S/c1-5-18-45(19-6-1)46-32-35-53(36-33-46)67(54-37-39-65-61(44-54)58-26-14-16-31-64(58)69-65)55-41-50(49-34-38-56(47-20-7-2-8-21-47)60(43-49)48-22-9-3-10-23-48)40-51(42-55)57-28-17-30-63-66(57)59-27-13-15-29-62(59)68(63)52-24-11-4-12-25-52/h1-44H
AQSHXLPAWYALHG-UHFFFAOYSA-N
S1C2=CC=CC=C2C2=CC(=CC=C12)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC(=CC(=C1)C1=C2C(=CC=C1)N(C1=CC=CC=C21)C1=CC=CC=C1)C1=CC(C2=CC=CC=C2)=C(C=C1)C1=CC=CC=C1
C66H44N2S
S1C2=CC=CC=C2C2=CC(=CC=C12)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC(=CC(=C1)C1=C2C(=CC=C1)N(C1=CC=CC=C21)C1=CC=CC=C1)C1=CC(C2=CC=CC=C2)=C(C=C1)C1=CC=CC=C1
null
N-{[1,1'-biphenyl]-4-yl}-N-[3-(9-phenyl-9H-carbazol-4-yl)-5-{2-phenyl-[1,1'-biphenyl]-4-yl}phenyl]-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-amine
null
null
null
InChI=1S/C17H20O.6CO.2Co/c1-14(2)9-10-15(3)13-17(18)12-11-16-7-5-4-6-8-16;6*1-2;;/h4-8,17-18H,1,3,11-13H2,2H3;;;;;;;;
AQSKHWIASRJWFT-UHFFFAOYSA-N
CC(=C)[C]12#[C]3(C(=C)CC(O)CCC4=CC=CC=C4)[Co]1(C#[O])(C#[O])(C#[O])[Co]23(C#[O])(C#[O])C#[O] |c:14,16,t:12,(4.45,8.21,;5.73,7.47,;7.01,8.21,;5.73,5.99,;5.76,3.94,;9.29,5.98,;9.29,7.46,;10.57,5.24,;11.84,5.98,;11.84,7.46,;13.11,5.22,;14.39,5.96,;15.65,5.2,;17.04,6,;18.42,5.2,;18.42,3.59,;17.04,2.79,;15.65,3.59,;7.42,2.9...
C23H20Co2O7
CC(=C)[C]12#[C]3(C(=C)CC(O)CCC4=CC=CC=C4)[Co]1(C#[O])(C#[O])(C#[O])[Co]23(C#[O])(C#[O])C#[O]
null
5-[1,1,1,2,2,2-hexakis(hydroxymethyl)-4-(prop-1-en-2-yl)-1,2-dicobaltatricyclo[1.1.0.0²,⁴]but-3-yn-3-yl]-1-phenylhex-5-en-3-ol
null
null
null
InChI=1S/C27H27Cl3O3S2/c1-15-17(11-12-18(27(28,29)30)23(15)35-25(2,3)4)21(31)20-22(32)19-13-14-26(5,33-19)24(20)34-16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3
AQSKLJNLDJRTQX-UHFFFAOYSA-N
CC1=C(C=CC(=C1SC(C)(C)C)C(Cl)(Cl)Cl)C(=O)C1=C(SC2=CC=CC=C2)C2(C)CCC(O2)C1=O
C27H27Cl3O3S2
null
null
3-[3-(tert-butylsulfanyl)-2-methyl-4-(trichloromethyl)benzoyl]-5-methyl-4-(phenylsulfanyl)-8-oxabicyclo[3.2.1]oct-3-en-2-one
null
null
null
InChI=1S/C15H14N2OS/c1-11-7-5-6-10-13(11)14(18)16-17-15(19)12-8-3-2-4-9-12/h2-10H,1H3,(H,16,18)(H,17,19)
AQSLBYVTDWRCAE-UHFFFAOYSA-N
CC1=C(C=CC=C1)C(=O)NNC(=S)C1=CC=CC=C1
C15H14N2OS
null
null
N'-benzenecarbothioyl-2-methylbenzohydrazide
null
null
null
InChI=1S/C14H11BrF2/c1-10-2-4-11(5-3-10)14(16,17)12-6-8-13(15)9-7-12/h2-9H,1H3
AQSLYQPJYQZSAX-UHFFFAOYSA-N
CC1=CC=C(C=C1)C(F)(F)C1=CC=C(Br)C=C1
C14H11BrF2
CC1=CC=C(C=C1)C(C2=CC=C(C=C2)Br)(F)F
1-bromo-4-[difluoro-(4-methylphenyl)methyl]benzene
1-[(4-bromophenyl)difluoromethyl]-4-methylbenzene
{"alternativeparents":["CHEMONTID:0001091","CHEMONTID:0001098","CHEMONTID:0001029","CHEMONTID:0001517","CHEMONTID:0001515","CHEMONTID:0004150","CHEMONTID:0001027"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0000369","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aromatic homomonoc...
{"ca":1,"cn":2,"jp":3,"sg":1,"tw":2,"us":11,"uy":1,"wo":1}
null
InChI=1S/C18H14Cl2N2O2/c1-2-24-18(23)16-11-17(12-6-4-3-5-7-12)22(21-16)13-8-9-14(19)15(20)10-13/h3-11H,2H2,1H3
AQSNRPIJHPNRQA-UHFFFAOYSA-N
CCOC(=O)C1=NN(C(=C1)C1=CC=CC=C1)C1=CC(Cl)=C(Cl)C=C1
C18H14Cl2N2O2
CCOC(=O)C1=NN(C(=C1)C2=CC=CC=C2)C3=CC(=C(C=C3)Cl)Cl
ethyl 1-(3,4-dichlorophenyl)-5-phenylpyrazole-3-carboxylate
ethyl 1-(3,4-dichlorophenyl)-5-phenyl-1H-pyrazole-3-carboxylate
{"alternativeParents":["CHEMONTID:0002350","CHEMONTID:0002564","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002019","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C25H32F4/c1-2-18-5-10-21(11-6-18)22-12-7-19(8-13-22)3-4-20-9-14-23(24(26)17-20)15-16-25(27,28)29/h2,9,14-19,21-22H,1,3-8,10-13H2/b16-15+/t18-,19-,21-,22-
AQSRFPLFQVNDTC-NHIVUSEMSA-N
[H][C@@]1(CC[C@H](CCC2=CC(F)=C(\C=C\C(F)(F)F)C=C2)CC1)[C@@]1([H])CC[C@@H](CC1)C=C
C25H32F4
[H]C1(CCC(CCC2=CC(F)=C(C=CC(F)(F)F)C=C2)CC1)C1([H])CCC(CC1)C=C
null
(1r,1'r,4r,4'r)-4-ethenyl-4'-(2-{3-fluoro-4-[(1E)-3,3,3-trifluoroprop-1-en-1-yl]phenyl}ethyl)-1,1'-bi(cyclohexane)
null
null
null
InChI=1S/C13H20N4S2/c18-12-14-8-10(16-12)6-4-2-1-3-5-7-11-9-15-13(19)17-11/h8-9H,1-7H2,(H2,14,16,18)(H2,15,17,19)
AQSSQKKUTUKXET-UHFFFAOYSA-N
S=C1NC=C(CCCCCCCC2=CNC(=S)N2)N1
C13H20N4S2
null
null
4-[7-(2-sulfanylidene-2,3-dihydro-1H-imidazol-4-yl)heptyl]-2,3-dihydro-1H-imidazole-2-thione
null
null
null
InChI=1S/C21H14F12N6O3/c1-9(38(2)16(40)12-5-10(19(25,26)27)6-13(35-12)20(28,29)30)15-36-17(41-8-18(22,23)24)37-39(15)14-4-3-11(7-34-14)42-21(31,32)33/h3-7,9H,8H2,1-2H3
AQSUAHJXCKOBDE-UHFFFAOYSA-N
CC(N(C)C(=O)C1=CC(=CC(=N1)C(F)(F)F)C(F)(F)F)C1=NC(OCC(F)(F)F)=NN1C1=CC=C(OC(F)(F)F)C=N1
C21H14F12N6O3
null
null
N-methyl-N-{1-[3-(2,2,2-trifluoroethoxy)-1-[5-(trifluoromethoxy)pyridin-2-yl]-1H-1,2,4-triazol-5-yl]ethyl}-4,6-bis(trifluoromethyl)pyridine-2-carboxamide
null
null
null
InChI=1S/C25H23Br2Cl2NO5S/c1-25(2,3)36-22-14-20(30-35-22)15-4-6-16(7-5-15)24(31)34-11-10-33-23-18(28)12-17(13-19(23)29)32-9-8-21(26)27/h4-8,12-14H,9-11H2,1-3H3
AQSUDSVYOJMRIS-UHFFFAOYSA-N
CC(C)(C)SC1=CC(=NO1)C1=CC=C(C=C1)C(=O)OCCOC1=C(Cl)C=C(OCC=C(Br)Br)C=C1Cl
C25H23Br2Cl2NO5S
null
null
2-{2,6-dichloro-4-[(3,3-dibromoprop-2-en-1-yl)oxy]phenoxy}ethyl 4-[5-(tert-butylsulfanyl)-1,2-oxazol-3-yl]benzoate
null
null
null
InChI=1S/C17H16ClN5O3S/c1-23(2)15-5-4-11(7-19-15)16-14(6-12(18)8-20-16)26-17-21-9-13(10-22-17)27(3,24)25/h4-10H,1-3H3
AQSVTGSTNKEETD-UHFFFAOYSA-N
CN(C)C1=NC=C(C=C1)C1=C(OC2=NC=C(C=N2)[S](C)(=O)=O)C=C(Cl)C=N1
C17H16ClN5O3S
null
null
5-chloro-3-[(5-methanesulfonylpyrimidin-2-yl)oxy]-N,N-dimethyl-[2,3'-bipyridin]-6'-amine
null
null
null
InChI=1S/C18H9Cl2F2N3O2S/c19-11-2-1-3-12(22)14(11)15-16(26)24-7-9(21)4-5-13(24)25(17(15)27)8-10-6-23-18(20)28-10/h1-7H,8H2
AQTFRBNQVLDXSU-UHFFFAOYSA-N
FC1=CN2C(=O)[C-](C(=O)[N+](CC3=CN=C(Cl)S3)=C2C=C1)C1=C(Cl)C=CC=C1F
C18H9Cl2F2N3O2S
null
null
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(2-chloro-6-fluorophenyl)-7-fluoro-2,4-dioxo-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide
null
null
null
InChI=1S/C32H29NS/c1-22-17-23(2)19-27(18-22)34-21-31(28-12-6-4-9-24(28)3)26-15-16-33-32(20-26)30-14-8-11-25-10-5-7-13-29(25)30/h4-20,31H,21H2,1-3H3
AQTGRHVQONWJDZ-UHFFFAOYSA-N
CC1=CC(SCC(C2=CC=NC(=C2)C2=CC=CC3=C2C=CC=C3)C2=C(C)C=CC=C2)=CC(C)=C1
C32H29NS
null
null
4-{2-[(3,5-dimethylphenyl)sulfanyl]-1-(2-methylphenyl)ethyl}-2-(naphthalen-1-yl)pyridine
null
null
null
InChI=1S/C35H35N5O5/c1-34(2,3)44-32(42)40(33(43)45-35(4,5)6)30-16-15-24-14-13-23(18-29(24)38-30)22-39(27-11-9-17-36-21-27)31(41)26-19-25-10-7-8-12-28(25)37-20-26/h7-21H,22H2,1-6H3
AQTIVGBRVDFJKT-UHFFFAOYSA-N
CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=NC2=C(C=CC(CN(C(=O)C3=CC4=C(C=CC=C4)N=C3)C3=CN=CC=C3)=C2)C=C1
C35H35N5O5
null
null
tert-butyl N-[(tert-butoxy)carbonyl]-N-(7-{[N-(pyridin-3-yl)-1-(quinolin-3-yl)formamido]methyl}quinolin-2-yl)carbamate
null
null
null
InChI=1S/C19H23N3O4/c1-4-9-13-10-7-8-11-14(13)21-18(24)17-15(26-16(23)5-2)12-20-22(6-3)19(17)25/h7-8,10-12H,4-6,9H2,1-3H3,(H,21,24)
AQTKVANSYSYRCY-UHFFFAOYSA-N
CCCC1=C(NC(=O)C2=C(OC(=O)CC)C=NN(CC)C2=O)C=CC=C1
C19H23N3O4
null
null
1-ethyl-6-oxo-5-[(2-propylphenyl)carbamoyl]-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C28H55N9O8/c1-16(32)23(39)34-19(10-4-7-13-29)25(41)33-17(2)24(40)35-20(11-5-8-14-30)26(42)37-22(18(3)38)27(43)36-21(28(44)45)12-6-9-15-31/h16-22,38H,4-15,29-32H2,1-3H3,(H,33,41)(H,34,39)(H,35,40)(H,36,43)(H,37,42)(H,44,45)/t16-,17-,18+,19-,20-,21-,22-/m1/s1
AQTKXNMMNHZLBL-CYDYRLPTSA-N
C[C@H](O)[C@@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](C)N)C(=O)N[C@H](CCCCN)C(O)=O
C28H55N9O8
null
null
(2R)-6-amino-2-[(2R,3S)-2-[(2R)-6-amino-2-[(2R)-2-[(2R)-6-amino-2-[(2R)-2-aminopropanamido]hexanamido]propanamido]hexanamido]-3-hydroxybutanamido]hexanoic acid
null
null
null
InChI=1S/C18H21NO3/c1-4-17(16(12-14(2)3)13-19(21)22)18(20)11-10-15-8-6-5-7-9-15/h4-9,14,16H,12-13H2,1-3H3/b17-4+/t16-/m0/s1
AQTKYYLWTJCGPO-DUZKHZIGSA-N
C\C=C(/[C@@H](CC(C)C)C[N](=O)=O)C(=O)C#CC1=CC=CC=C1
C18H21NO3
CC=C(C(CC(C)C)CN(=O)=O)C(=O)C#CC1=CC=CC=C1
null
(4E,5R)-4-ethylidene-7-methyl-5-(nitromethyl)-1-phenyloct-1-yn-3-one
null
null
null
InChI=1S/C3H5O.3CH3.Sn/c1-2-3-4;;;;/h2H2,1H3;3*1H3;
AQTLHYIXGHLIBX-UHFFFAOYSA-N
CCC(=O)[Sn](C)(C)C
C6H14OSn
CCC(=O)[Sn](C)(C)C
1-trimethylstannylpropan-1-one
1-(trimethylstannyl)propan-1-one
null
null
null
InChI=1S/C14H13ClO2/c1-17-11-6-4-5-10(9-11)14(16)12-7-2-3-8-13(12)15/h2-9,14,16H,1H3/t14-/m0/s1
AQTLTBUAINJDQE-AWEZNQCLSA-N
COC1=CC=CC(=C1)[C@H](O)C1=C(Cl)C=CC=C1
C14H13ClO2
COC1=CC=CC(=C1)C(C2=CC=CC=C2Cl)O
(S)-(2-chlorophenyl)-(3-methoxyphenyl)methanol
(S)-(2-chlorophenyl)(3-methoxyphenyl)methanol
{"alternativeparents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0001099","CHEMONTID:0000128","CHEMONTID:0001030","CHEMONTID:0001661","CHEMONTID:0001516","CHEMONTID:0004150","CHEMONTID:0003073"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0000369","intermediatenodes":[],"kingdom":...
null
null
InChI=1S/C11H8ClF3O2S/c1-6(16)10(18-11(13,14)15)9(17)7-3-2-4-8(12)5-7/h2-5,17H,1H3/b10-9+
AQTNSKYSZXLNHH-MDZDMXLPSA-N
CC(=O)C(\SC(F)(F)F)=C(/O)C1=CC(Cl)=CC=C1
C11H8ClF3O2S
null
null
(3E)-4-(3-chlorophenyl)-4-hydroxy-3-[(trifluoromethyl)sulfanyl]but-3-en-2-one
null
null
null
InChI=1S/C11H9F2NO/c12-7-4-9-6(3-11(14)15)1-2-8(9)10(13)5-7/h3-5H,1-2H2,(H2,14,15)/b6-3+
AQTRJSKRZHDGEX-ZZXKWVIFSA-N
NC(=O)\C=C1/CCC2=C(F)C=C(F)C=C12
C11H9F2NO
NC(=O)/C=C1\CCc2c(F)cc(F)cc21
(2E)-2-(4,6-difluoro-2,3-dihydroinden-1-ylidene)acetamide
2-[(1E)-4,6-difluoro-2,3-dihydro-1H-inden-1-ylidene]acetamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001031","CHEMONTID:0001662","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Indane","Aryl fluoride","Aryl halide","Carboxamide group","Primary carboxylic acid amide","Carboxylic acid derivativ...
{"de":2,"jp":5,"wo":5,"ep":6,"us":6}
null
InChI=1S/C22H22ClN5O7S2/c1-3-36(31,32)16-10-9-14(13-24-20(29)15-7-5-4-6-8-15)11-17(16)37(33,34)28-22(30)27-21-25-18(23)12-19(26-21)35-2/h4-12H,3,13H2,1-2H3,(H,24,29)(H2,25,26,27,28,30)
AQTZBNFYAYUJRS-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(C=C(CNC(=O)C2=CC=CC=C2)C=C1)[S](=O)(=O)NC(=O)NC1=NC(Cl)=CC(OC)=N1
C22H22ClN5O7S2
null
null
N-{[3-({[(4-chloro-6-methoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)-4-(ethanesulfonyl)phenyl]methyl}benzamide
null
null
null
InChI=1S/C96H160N32O30S/c1-43(2)35-60(82(146)126-72(52(12)135)93(157)158)117-76(140)48(8)112-78(142)59(28-34-159-13)116-90(154)70(50(10)133)124-88(152)67-27-20-33-128(67)92(156)71(51(11)134)125-86(150)64(41-131)120-81(145)61(36-53-37-107-55-22-15-14-21-54(53)55)118-84(148)63(40-130)122-89(153)69(44(3)4)123-85(149)65(42...
AQTZMJBUKBTBMP-ASHLFJRYSA-N
CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)N)C(C)C)[C@@H]...
C96H160N32O30S
null
null
(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-{[(2S)-1-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]propanamido]-5-carbamimidamidopentanamido]-3-hydroxypropanamid...
null
null
null
InChI=1S/C22H23ClN2O3/c1-6-17-20(28-22(27)12(2)3)19(21(26)25(5)24-17)18-13(4)10-11-14-15(18)8-7-9-16(14)23/h7-12H,6H2,1-5H3
AQTZPPBGRJQEEY-UHFFFAOYSA-N
CCC1=NN(C)C(=O)C(=C1OC(=O)C(C)C)C1=C(C)C=CC2=C1C=CC=C2Cl
C22H23ClN2O3
null
null
5-(5-chloro-2-methylnaphthalen-1-yl)-3-ethyl-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C15H10ClF2N5O/c1-6(21-15-22-13(16)8(4-19)14(20)23-15)9-5-24-12-3-11(18)10(17)2-7(9)12/h2-3,5-6H,1H3,(H3,20,21,22,23)
AQUCXOZDKGADAD-UHFFFAOYSA-N
CC(NC1=NC(N)=C(C#N)C(Cl)=N1)C1=COC2=CC(F)=C(F)C=C12
C15H10ClF2N5O
null
null
4-amino-6-chloro-2-{[1-(5,6-difluoro-1-benzofuran-3-yl)ethyl]amino}pyrimidine-5-carbonitrile
null
null
null
InChI=1S/C21H18ClF3O4S/c1-11-18(26)17(19(27)20(2,3)30(11)28)14-10-12(8-9-15(14)22)13-6-4-5-7-16(13)29-21(23,24)25/h4-11,27H,1-3H3
AQUGBRNEXLGTDT-UHFFFAOYSA-N
CC1C(=O)C(=C(O)C(C)(C)[S]1=O)C1=CC(=CC=C1Cl)C1=C(OC(F)(F)F)C=CC=C1
C21H18ClF3O4S
null
null
4-[4-chloro-2'-(trifluoromethoxy)-[1,1'-biphenyl]-3-yl]-5-hydroxy-2,6,6-trimethyl-3,6-dihydro-2H-1λ⁴-thiopyran-1,3-dione
null
null
null
InChI=1S/C25H43NO8S/c1-6-7-8-9-11-14-35-15-12-10-13-26-16-23(32-19(3)28)25(34-21(5)30)24(33-20(4)29)22(26)17-31-18(2)27/h22-25H,6-17H2,1-5H3/t22-,23+,24-,25-/m1/s1
AQUHYYRPAFYJHZ-ZFFYZDHPSA-N
CCCCCCCSCCCCN1C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1COC(C)=O
C25H43NO8S
null
null
[(2R,3R,4R,5S)-3,4,5-tris(acetyloxy)-1-[4-(heptylsulfanyl)butyl]piperidin-2-yl]methyl acetate
null
null
null
InChI=1S/C13H5BrClF3N4O2/c14-6-3-20-12(21-4-6)23-10-7(13(16,17)18)1-2-19-9(10)11-8(15)5-22-24-11/h1-5H
AQUKWXSBRRBAIA-UHFFFAOYSA-N
FC(F)(F)C1=CC=NC(C2=C(Cl)C=NO2)=C1OC1=NC=C(Br)C=N1
C13H5BrClF3N4O2
null
null
5-bromo-2-{[2-(4-chloro-1,2-oxazol-5-yl)-4-(trifluoromethyl)pyridin-3-yl]oxy}pyrimidine
null
null
null
InChI=1S/C13H9NO4/c14-5-13-7(4-15)1-10(18-13)8-2-11-12(3-9(8)13)17-6-16-11/h2-4,7,10H,1,6H2/t7-,10-,13+/m1/s1
AQUPWEKAQMVCEE-OHILOLKFSA-N
[H][C@]12C[C@H](C=O)[C@@](O1)(C#N)C1=CC3=C(OCO3)C=C21
C13H9NO4
[H]C12CC(C=O)C(O1)(C#N)C1=CC3=C(OCO3)C=C21
null
(1S,11R,13S)-13-formyl-5,7,14-trioxatetracyclo[9.2.1.0²,¹⁰.0⁴,⁸]tetradeca-2,4(8),9-triene-1-carbonitrile
null
null
null
InChI=1S/C41H63N9O10S/c1-7-23(6)34(39(57)46-28(15-21(2)3)40(58)50-14-10-13-31(50)37(55)47-30(20-61)41(59)60)49-35(53)27(16-24-18-43-26-12-9-8-11-25(24)26)45-38(56)33(22(4)5)48-36(54)29(19-51)44-32(52)17-42/h8-9,11-12,18,21-23,27-31,33-34,43,51,61H,7,10,13-17,19-20,42H2,1-6H3,(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,54...
AQUUMTMWCGUKLT-AWJAZODESA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)CN)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(O)=O
C41H63N9O10S
null
null
(2R)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-3-hydroxypropanamido]-3-methylbutanamido]-3-(1H-indol-3-yl)propanamido]-3-methylpentanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-sulfanylpropanoic acid
null
null
null
InChI=1S/C15H33NO6Si/c1-13(2,3)20-23(21-14(4,5)6,22-15(7,8)9)19-12(18)11(16)10-17/h11,17H,10,16H2,1-9H3/t11-/m0/s1
AQVIABHWJXSSKZ-NSHDSACASA-N
CC(C)(C)O[Si](OC(=O)[C@@H](N)CO)(OC(C)(C)C)OC(C)(C)C
C15H33NO6Si
CC(C)(C)O[Si](OC(=O)C(N)CO)(OC(C)(C)C)OC(C)(C)C
null
tris(tert-butoxy)silyl (2S)-2-amino-3-hydroxypropanoate
null
null
null
InChI=1S/C16H21NO3S/c1-5-9-21-12-8-7-11-13(16(18)19-6-2)14(10(3)4)20-15(11)17-12/h7-8,10H,5-6,9H2,1-4H3
AQVJTKJZGRLOKS-UHFFFAOYSA-N
CCCSC1=CC=C2C(OC(C(C)C)=C2C(=O)OCC)=N1
C16H21NO3S
CCCSc1ccc2c(C(=O)OCC)c(C(C)C)oc2n1
ethyl 2-propan-2-yl-6-propylsulfanylfuro[2,3-b]pyridine-3-carboxylate
ethyl 2-(propan-2-yl)-6-(propylsulfanyl)furo[2,3-b]pyridine-3-carboxylate
null
null
null
InChI=1S/C6H5BrO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H/i/hD2
AQVKHRQMAUJBBP-ZSJDYOACSA-N
[2H]OC1=C(C=C(C=C1)Br)O[2H]
C6H5BrO2
C1=CC(=C(C=C1Br)O)O
4-bromo-1,2-dideuteriooxybenzene
4-bromo-1,2-bis[(²H)oxy]benzene
null
null
null
InChI=1S/C29H31F3N4O3/c1-28(2,3)23-13-20(22-15-25(37)17-33-16-22)12-21(14-23)27(39)36-10-8-35(9-11-36)24-6-4-19(5-7-24)26(38)34-18-29(30,31)32/h4-7,12-17,37H,8-11,18H2,1-3H3,(H,34,38)
AQVKHTLFCXHGSC-UHFFFAOYSA-N
CC(C)(C)C1=CC(=CC(=C1)C(=O)N2CCN(CC2)C3=CC=C(C=C3)C(=O)NCC(F)(F)F)C4=CC(=CN=C4)O
C29H31F3N4O3
CC(C)(C)C1=CC(=CC(=C1)C(=O)N2CCN(CC2)C3=CC=C(C=C3)C(=O)NCC(F)(F)F)C4=CC(=CN=C4)O
4-[4-[3-tert-butyl-5-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
4-{4-[3-tert-butyl-5-(5-hydroxypyridin-3-yl)benzoyl]piperazin-1-yl}-N-(2,2,2-trifluoroethyl)benzamide
null
null
null
InChI=1S/C23H18Cl4FNO5S/c24-17-11-16(31-7-5-20(26)27)12-18(25)22(17)32-8-9-33-23(30)15-3-1-14(2-4-15)19-13-21(34-29-19)35-10-6-28/h1-5,11-13H,6-10H2
AQVXLFNJZAKHRQ-UHFFFAOYSA-N
FCCSC1=CC(=NO1)C1=CC=C(C=C1)C(=O)OCCOC1=C(Cl)C=C(OCC=C(Cl)Cl)C=C1Cl
C23H18Cl4FNO5S
FCCSC1=CC(=NO1)C1=CC=C(C=C1)C(=O)OCCOC1=C(Cl)C=C(OCC=C(Cl)Cl)C=C1Cl
null
2-{2,6-dichloro-4-[(3,3-dichloroprop-2-en-1-yl)oxy]phenoxy}ethyl 4-{5-[(2-fluoroethyl)sulfanyl]-1,2-oxazol-3-yl}benzoate
null
null
null
InChI=1S/C37H33N7O3/c1-42-18-20-43(21-19-42)29-13-11-27(12-14-29)38-24-32-31-15-10-26(23-33(31)41-36(32)46)35(45)25-6-5-7-28(22-25)40-37(47)34-16-17-39-44(34)30-8-3-2-4-9-30/h2-17,22-24,38H,18-21H2,1H3,(H,40,47)(H,41,46)
AQVZRMKOPGRXDR-UHFFFAOYSA-N
CN1CCN(CC1)C2=CC=C(C=C2)NC=C3C4=C(C=C(C=C4)C(=O)C5=CC(=CC=C5)NC(=O)C6=CC=NN6C7=CC=CC=C7)NC3=O
C37H33N7O3
CN1CCN(CC1)C2=CC=C(C=C2)NC=C3C4=C(C=C(C=C4)C(=O)C5=CC(=CC=C5)NC(=O)C6=CC=NN6C7=CC=CC=C7)NC3=O
N-[3-[3-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]-2-oxo-1H-indole-6-carbonyl]phenyl]-2-phenylpyrazole-3-carboxamide
N-{3-[3-({[4-(4-methylpiperazin-1-yl)phenyl]amino}methylidene)-2-oxo-2,3-dihydro-1H-indole-6-carbonyl]phenyl}-1-phenyl-1H-pyrazole-5-carboxamide
{"alternativeParents":["CHEMONTID:0004712","CHEMONTID:0004297","CHEMONTID:0002013","CHEMONTID:0003359","CHEMONTID:0001984","CHEMONTID:0002019","CHEMONTID:0001146","CHEMONTID:0004207","CHEMONTID:0000284","CHEMONTID:0000321","CHEMONTID:0003901","CHEMONTID:0004817","CHEMONTID:0003358","CHEMONTID:0003890","CHEMONTID:000414...
{"ca":1,"ep":1,"us":2,"wo":2}
null
InChI=1S/C19H13F10N5OS/c1-2-36-14-12(33-15-31-6-9(7-34(14)15)17(21,22)23)32-13(35)10-5-8(3-4-11(10)30)16(20,18(24,25)26)19(27,28)29/h3-7H,2,30H2,1H3,(H,32,35)
AQWAPJNXXBFCFX-UHFFFAOYSA-N
CCSC1=C(NC(=O)C2=CC(=CC=C2N)C(F)(C(F)(F)F)C(F)(F)F)N=C2N=CC(=CN12)C(F)(F)F
C19H13F10N5OS
CCSC1=C(NC(=O)C2=CC(=CC=C2N)C(F)(C(F)(F)F)C(F)(F)F)N=C2N=CC(=CN12)C(F)(F)F
null
2-amino-N-[3-(ethylsulfanyl)-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzamide
null
null
null
InChI=1S/C38H38P2/c1-29-17-15-27-35(39(31-19-7-3-8-20-31)32-21-9-4-10-22-32)37(29)38-30(2)18-16-28-36(38)40(33-23-11-5-12-24-33)34-25-13-6-14-26-34/h3-5,7-12,15-24,27-28,34H,6,13-14,25-26H2,1-2H3
AQWIUQHMCOHGNH-UHFFFAOYSA-N
CC1=C(C(=CC=C1)P(C2CCCCC2)C3=CC=CC=C3)C4=C(C=CC=C4P(C5=CC=CC=C5)C6=CC=CC=C6)C
C38H38P2
CC1=C(C(=CC=C1)P(C2CCCCC2)C3=CC=CC=C3)C4=C(C=CC=C4P(C5=CC=CC=C5)C6=CC=CC=C6)C
cyclohexyl-[2-(2-diphenylphosphanyl-6-methylphenyl)-3-methylphenyl]-phenylphosphane
cyclohexyl[2'-(diphenylphosphanyl)-6,6'-dimethyl-[1,1'-biphenyl]-2-yl]phenylphosphane
null
null
null
InChI=1S/C45H70N14O11/c46-30(24-28-15-17-29(61)18-16-28)38(64)52-21-7-2-1-6-14-37(63)55-32(19-20-36(47)62)40(66)56-31(12-8-22-53-44(48)49)39(65)58-34(25-27-10-4-3-5-11-27)41(67)59-35(26-60)42(68)57-33(43(69)70)13-9-23-54-45(50)51/h3-5,10-11,15-18,30-35,60-61H,1-2,6-9,12-14,19-26,46H2,(H2,47,62)(H,52,64)(H,55,63)(H,56,6...
AQWJOKXLPWZVOC-LBBUGJAGSA-N
N[C@@H](CC1=CC=C(O)C=C1)C(=O)NCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C45H70N14O11
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{7-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]heptanamido}-4-carbamoylbutanamido]-5-carbamimidamidopentanamido]-3-phenylpropanamido]-3-hydroxypropanamido]-5-carbamimidamidopentanoic acid
null
null
null