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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/C18H17Cl2NO2/c19-14-7-6-13(10-15(14)20)18-21-8-9-22-17(16(21)11-23-18)12-4-2-1-3-5-12/h1-7,10,16-18H,8-9,11H2
AUROIDQASUCQLJ-UHFFFAOYSA-N
ClC1=C(Cl)C=C(C=C1)C1OCC2C(OCCN12)C1=CC=CC=C1
C18H17Cl2NO2
null
null
3-(3,4-dichlorophenyl)-8-phenyl-hexahydro-[1,3]oxazolo[4,3-c][1,4]oxazine
null
null
null
InChI=1S/C22H16ClF3N6O4S2/c1-27-38(35,36)21-18(30-17-7-6-13(11-32(17)21)12-4-3-5-14(23)8-12)20-29-16-9-15(10-28-19(16)31(20)2)37(33,34)22(24,25)26/h3-11,27H,1-2H3
AURRYSNJZWIECF-UHFFFAOYSA-N
CN[S](=O)(=O)C1=C(N=C2C=CC(=CN12)C1=CC(Cl)=CC=C1)C1=NC2=CC(=CN=C2N1C)[S](=O)(=O)C(F)(F)F
C22H16ClF3N6O4S2
null
null
6-(3-chlorophenyl)-N-methyl-2-{3-methyl-6-trifluoromethanesulfonyl-3H-imidazo[4,5-b]pyridin-2-yl}imidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C12H14NO.5C4H9.2Sn/c1-9(2)11-8-14-12(13-11)10-6-4-3-5-7-10;5*1-3-4-2;;/h3-6,9,11H,8H2,1-2H3;5*1,3-4H2,2H3;;/t11-;;;;;;;/m1......./s1
AURSJKWZUFLADQ-JPEOABBQSA-N
CCCC[Sn](CCCC)(CCCC)[Sn](CCCC)(CCCC)C1=C(C=CC=C1)C1=N[C@H](CO1)C(C)C |wD:30.34,c:24,26,t:22,29,(.71,8.62,;2.25,8.62,;3.02,7.29,;4.56,7.29,;5.33,5.95,;6.67,6.72,;6.67,8.26,;5.33,9.03,;5.33,10.57,;4,5.18,;2.67,5.95,;1.33,5.18,;,5.95,;6.1,4.62,;7.44,5.39,;7.44,6.93,;8.77,7.7,;8.77,9.24,;4.77,3.85,;4.77,2.31,;3.44,1.54,;3....
C32H59NOSn2
CCCC[Sn](CCCC)(CCCC)[Sn](CCCC)(CCCC)C1=C(C=CC=C1)C1=NC(CO1)C(C)C
null
(4S)-2-[2-(1,1,2,2,2-pentabutyldistannan-1-yl)phenyl]-4-(propan-2-yl)-4,5-dihydro-1,3-oxazole
null
null
null
InChI=1S/C12H19N4O4.BF4/c1-16(7-5-6-8(16)9(17)18-2)10-13-11(19-3)15-12(14-10)20-4;2-1(3,4)5/h8H,5-7H2,1-4H3;/q+1;-1/t8-,16?;/m0./s1
AURTVXMUVLOVLI-VOJACSMGSA-N
[F-][B+3]([F-])([F-])[F-].COC(=O)[C@@H]1CCC[N+]1(C)C1=NC(OC)=NC(OC)=N1
C12H19BF4N4O4
null
null
(2S)-1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-2-(methoxycarbonyl)-1-methylpyrrolidin-1-ium; [tris(λ²-fluoranidyl)-λ¹-boranetriiumyl]-λ²-fluoranide
null
null
null
InChI=1S/C19H15Cl2FN6O2/c1-26-9-16(23-18(26)11-5-3-4-6-13(11)20)30-10-12-14(21)7-8-15(22)17(12)28-19(29)27(2)24-25-28/h3-9H,10H2,1-2H3
AURWLINAVIJQEY-UHFFFAOYSA-N
CN1C=C(OCC2=C(N3N=NN(C)C3=O)C(F)=CC=C2Cl)N=C1C1=C(Cl)C=CC=C1
C19H15Cl2FN6O2
null
null
1-[3-chloro-2-({[2-(2-chlorophenyl)-1-methyl-1H-imidazol-4-yl]oxy}methyl)-6-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C9H9F3N2O3/c10-9(11,12)6-1-2-8(14(16)17)7(5-6)13-3-4-15/h1-2,5,13,15H,3-4H2
AURZQLACBVCKKY-UHFFFAOYSA-N
C1=CC(=C(C=C1C(F)(F)F)NCCO)[N+](=O)[O-]
C9H9F3N2O3
C1=CC(=C(C=C1C(F)(F)F)NCCO)[N+](=O)[O-]
2-[2-nitro-5-(trifluoromethyl)anilino]ethanol
2-{[2-nitro-5-(trifluoromethyl)phenyl]amino}ethan-1-ol
null
null
null
InChI=1S/C26H40N6O10/c1-14(2)8-17(29-21(36)10-28-22(37)16(27)11-33)23(38)31-19(12-34)25(40)30-18(9-15-6-4-3-5-7-15)24(39)32-20(13-35)26(41)42/h3-7,14,16-20,33-35H,8-13,27H2,1-2H3,(H,28,37)(H,29,36)(H,30,40)(H,31,38)(H,32,39)(H,41,42)/t16-,17-,18-,19-,20-/m0/s1
AUSCEPILUOCPHX-HVTWWXFQSA-N
[H]N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(O)=O
C26H40N6O10
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-amino-3-hydroxypropanamido]acetamido}-4-methylpentanamido]-3-hydroxypropanamido]-3-phenylpropanamido]-3-hydroxypropanoic acid
null
null
null
InChI=1S/C14H22O4/c1-14(2)10-4-5-11(15)9(7-13(17)18)8(10)3-6-12(14)16/h8-10,12,16H,3-7H2,1-2H3,(H,17,18)/t8-,9-,10-,12+/m1/s1
AUSDYWCCMACSOW-BFLSOPEQSA-N
[H][C@]12CC[C@H](O)C(C)(C)[C@]1([H])CCC(=O)[C@@H]2CC(O)=O
C14H22O4
[H]C12CCC(O)C(C)(C)C1([H])CCC(=O)C2CC(O)=O
null
2-[(1R,4aR,6S,8aS)-6-hydroxy-5,5-dimethyl-2-oxo-decahydronaphthalen-1-yl]acetic acid
null
null
null
InChI=1S/C19H19ClO2/c1-22-18-10-6-15(7-11-18)19(12-2-3-17(21)13-19)14-4-8-16(20)9-5-14/h4-11H,2-3,12-13H2,1H3/t19-/m0/s1
AUSGHGBQOYUULG-IBGZPJMESA-N
COC1=CC=C(C=C1)[C@]2(CCCC(=O)C2)C3=CC=C(C=C3)Cl
C19H19ClO2
COC1=CC=C(C=C1)C2(CCCC(=O)C2)C3=CC=C(C=C3)Cl
(3R)-3-(4-chlorophenyl)-3-(4-methoxyphenyl)cyclohexan-1-one
(3R)-3-(4-chlorophenyl)-3-(4-methoxyphenyl)cyclohexan-1-one
null
null
null
InChI=1S/C10H9Cl2NO.ClH/c1-5(13)7-4-14-10-6(7)2-3-8(11)9(10)12;/h2-5H,13H2,1H3;1H
AUSMUQVSYZKHMS-UHFFFAOYSA-N
CC(C1=COC2=C1C=CC(=C2Cl)Cl)N.Cl
C10H10Cl3NO
CC(C1=COC2=C1C=CC(=C2Cl)Cl)N.Cl
1-(6,7-dichloro-1-benzofuran-3-yl)ethanamine;hydrochloride
1-(6,7-dichloro-1-benzofuran-3-yl)ethan-1-amine hydrochloride
null
null
null
InChI=1S/C22H27N3O2/c1-25(21(26)14-23)15-16-5-4-6-19(13-16)17-9-11-18(12-10-17)22(27)24-20-7-2-3-8-20/h4-6,9-13,20H,2-3,7-8,14-15,23H2,1H3,(H,24,27)
AUSODUASOJJHQR-UHFFFAOYSA-N
CN(CC1=CC(=CC=C1)C2=CC=C(C=C2)C(=O)NC3CCCC3)C(=O)CN
C22H27N3O2
CN(CC1=CC(=CC=C1)C2=CC=C(C=C2)C(=O)NC3CCCC3)C(=O)CN
4-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]-N-cyclopentylbenzamide
3'-[(2-amino-N-methylacetamido)methyl]-N-cyclopentyl-[1,1'-biphenyl]-4-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002309","CHEMONTID:0000178","CHEMONTID:0000321","CHEMONTID:0001664","CHEMONTID:0001663","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Alpha-amino acid amide","Biphenyl","Alpha-amino acid or derivatives","Benzam...
{"us":2}
null
InChI=1S/C48H29NO2/c1-2-11-30(12-3-1)31-13-8-14-34(27-31)49-41-19-9-17-35(32-23-25-45-39(28-32)37-15-4-6-21-43(37)50-45)47(41)48-36(18-10-20-42(48)49)33-24-26-46-40(29-33)38-16-5-7-22-44(38)51-46/h1-29H
AUSOWBKMJKOVFV-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC(=CC=C2)N3C4=CC=CC(=C4C5=C(C=CC=C53)C6=CC7=C(C=C6)OC8=CC=CC=C87)C9=CC1=C(C=C9)OC2=CC=CC=C21
C48H29NO2
C1=CC=C(C=C1)C2=CC(=CC=C2)N3C4=CC=CC(=C4C5=C(C=CC=C53)C6=CC7=C(C=C6)OC8=CC=CC=C87)C9=CC1=C(C=C9)OC2=CC=CC=C21
4,5-di(dibenzofuran-2-yl)-9-(3-phenylphenyl)carbazole
9-{[1,1'-biphenyl]-3-yl}-4,5-bis({8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl})-9H-carbazole
null
null
null
InChI=1S/C14H18O4/c1-2-16-13-8-11(9-17-13)10-18-14(15)12-6-4-3-5-7-12/h3-7,11,13H,2,8-10H2,1H3
AUSPRVONDQTCLE-UHFFFAOYSA-N
CCOC1CC(CO1)COC(=O)C2=CC=CC=C2
C14H18O4
CCOC1CC(CO1)COC(=O)C2=CC=CC=C2
(5-ethoxyoxolan-3-yl)methyl benzoate
(5-ethoxyoxolan-3-yl)methyl benzoate
{"alternativeParents":["CHEMONTID:0000321","CHEMONTID:0001967","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0001656","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001350","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic ...
null
null
InChI=1S/C18H22ClN2O5P/c1-4-24-18(22)17(27(23,25-5-2)26-6-3)16(14(11-20)12-21)13-7-9-15(19)10-8-13/h7-10,14,16-17H,4-6H2,1-3H3/t16-,17-/m1/s1
AUSSTRSIBGMQSR-RXQGYGPJSA-N
CCOC(=O)[C@@H]([C@@H](C(C#N)C#N)C1=CC=C(Cl)C=C1)[P](=O)(OCC)OCC
C18H22ClN2O5P
null
null
ethyl (2R,3S)-3-(4-chlorophenyl)-4,4-dicyano-2-(diethoxyphosphoryl)butanoate
null
null
null
InChI=1S/C30H35N5O2/c1-20(2)21-7-8-28(26(15-21)27-19-33(3)30(36)29-25(27)9-10-32-29)37-24-6-4-5-22(16-24)35-17-23(18-35)34-13-11-31-12-14-34/h4-10,15-16,19-20,23,31-32H,11-14,17-18H2,1-3H3
AUSUJADIORBKKY-UHFFFAOYSA-N
CC(C)C1=CC(=C(C=C1)OC2=CC=CC(=C2)N3CC(C3)N4CCNCC4)C5=CN(C(=O)C6=C5C=CN6)C
C30H35N5O2
CC(C)C1=CC(=C(C=C1)OC2=CC=CC(=C2)N3CC(C3)N4CCNCC4)C5=CN(C(=O)C6=C5C=CN6)C
6-methyl-4-[2-[3-(3-piperazin-1-ylazetidin-1-yl)phenoxy]-5-propan-2-ylphenyl]-1H-pyrrolo[2,3-c]pyridin-7-one
6-methyl-4-(2-{3-[3-(piperazin-1-yl)azetidin-1-yl]phenoxy}-5-(propan-2-yl)phenyl)-1H,6H,7H-pyrrolo[2,3-c]pyridin-7-one
null
null
null
InChI=1S/C27H34FN5O/c1-27(34,20-10-14-32(2)15-11-20)25-9-6-19-18-29-26(17-23(19)30-25)31-24-16-21(7-8-22(24)28)33-12-4-3-5-13-33/h6-9,16-18,20,34H,3-5,10-15H2,1-2H3,(H,29,31)/t27-/m1/s1
AUSULHXWHQYQTL-HHHXNRCGSA-N
CN1CCC(CC1)[C@@](C)(O)C1=NC2=C(C=C1)C=NC(NC1=CC(=CC=C1F)N1CCCCC1)=C2
C27H34FN5O
CN1CCC(CC1)C(C)(O)C1=NC2=C(C=C1)C=NC(NC1=CC(=CC=C1F)N1CCCCC1)=C2
null
(1R)-1-(7-{[2-fluoro-5-(piperidin-1-yl)phenyl]amino}-1,6-naphthyridin-2-yl)-1-(1-methylpiperidin-4-yl)ethan-1-ol
null
null
null
InChI=1S/C21H21N5O3S/c1-4-15-7-5-10-19(26-20(27)25(2)23-24-26)18(15)12-29-22-13-21(14-30-21)16-8-6-9-17(11-16)28-3/h4-11,13H,1,12,14H2,2-3H3
AUSUNPDZIKFPKJ-UHFFFAOYSA-N
COC1=CC=CC(=C1)C1(CS1)C=NOCC1=C(C=CC=C1C=C)N1N=NN(C)C1=O
C21H21N5O3S
null
null
1-(3-ethenyl-2-{[({[2-(3-methoxyphenyl)thiiran-2-yl]methylidene}amino)oxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H46NO5P/c1-5-8-9-10-11-12-13-14-15-16-17-18-25(28)27-26(33(29,31-6-2)32-7-3)23-19-21-24(30-4)22-20-23/h19-22,26H,5-18H2,1-4H3,(H,27,28)
AUSWDJHNXBWNEH-UHFFFAOYSA-N
CCCCCCCCCCCCCC(=O)NC(C1=CC=C(OC)C=C1)[P](=O)(OCC)OCC
C26H46NO5P
CCCCCCCCCCCCCC(=O)NC(C1=CC=C(OC)C=C1)P(=O)(OCC)OCC
null
diethyl [(4-methoxyphenyl)(tetradecanamido)methyl]phosphonate
null
null
null
InChI=1S/2C14H28O3.C6H14N2.Pt/c2*1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17;7-5-3-1-2-4-6(5)8;/h2*13,15H,2-12H2,1H3,(H,16,17);5-6H,1-4,7-8H2;/q;;;+2/p-2
AUSXCALLECDELO-UHFFFAOYSA-L
CCCCCCCCCCCCC(O)C(=O)[O-][Pt++]1([NH2]C2CCCCC2[NH2]1)[O-]C(=O)C(O)CCCCCCCCCCCC |(;.77,1.33,;2.31,1.33,;3.08,2.67,;4.62,2.67,;5.39,4,;6.93,4,;7.7,5.33,;9.24,5.33,;10.01,6.67,;11.55,6.67,;12.32,8,;13.86,8,;14.63,6.67,;14.63,9.34,;13.86,10.67,;16.17,9.34,;16.94,10.67,;17.97,11.81,;17.2,13.15,;17.68,14.61,;16.65,15.76,;15....
C34H68N2O6Pt
null
null
null
null
null
null
InChI=1S/C23H21N3O2/c1-13-25-19-12-18(23(27)24-2)17-10-11-20(28-22(17)21(19)26-13)16-9-5-7-14-6-3-4-8-15(14)16/h3-9,12,20H,10-11H2,1-2H3,(H,24,27)(H,25,26)/t20-/m0/s1
AUSZLYUCAVZBTJ-FQEVSTJZSA-N
CNC(=O)C1=CC2=C(NC(C)=N2)C2=C1CC[C@H](O2)C1=CC=CC2=C1C=CC=C2
C23H21N3O2
CNC(=O)C1=CC2=C(NC(C)=N2)C2=C1CCC(O2)C1=CC=CC2=C1C=CC=C2
null
(12S)-N,4-dimethyl-12-(naphthalen-1-yl)-13-oxa-3,5-diazatricyclo[7.4.0.0²,⁶]trideca-1(9),2(6),4,7-tetraene-8-carboxamide
null
null
null
InChI=1S/C25H25ClN2O5S/c1-25(2,3)33-24(31)28-23-27-18(15-34-23)20(19(29)14-26)22(30)32-21(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,20-21H,14H2,1-3H3,(H,27,28,31)
AUTAIFKHAWZTFR-UHFFFAOYSA-N
CC(C)(C)OC(=O)NC1=NC(=CS1)C(C(=O)CCl)C(=O)OC(C2=CC=CC=C2)C3=CC=CC=C3
C25H25ClN2O5S
CC(C)(C)OC(=O)NC1=NC(=CS1)C(C(=O)CCl)C(=O)OC(C2=CC=CC=C2)C3=CC=CC=C3
benzhydryl 4-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-oxobutanoate
diphenylmethyl 2-(2-{[(tert-butoxy)carbonyl]amino}-1,3-thiazol-4-yl)-4-chloro-3-oxobutanoate
{"alternativeParents":["CHEMONTID:0001097","CHEMONTID:0002634","CHEMONTID:0001114","CHEMONTID:0000324","CHEMONTID:0000133","CHEMONTID:0004809","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0001238","CHEMONTID:0004139","CHEMONTID:0001137","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0001026","CHEMONTID:000151...
null
null
InChI=1S/C26H28N6O/c1-19-7-9-21(10-8-19)18-31-14-11-20(12-15-31)17-28-26(33)22-4-2-5-23(16-22)32-25-24(29-30-32)6-3-13-27-25/h2-10,13,16,20H,11-12,14-15,17-18H2,1H3,(H,28,33)
AUTAJOCSJZAPKR-UHFFFAOYSA-N
CC1=CC=C(C=C1)CN2CCC(CC2)CNC(=O)C3=CC(=CC=C3)N4C5=C(C=CC=N5)N=N4
C26H28N6O
CC1=CC=C(C=C1)CN2CCC(CC2)CNC(=O)C3=CC(=CC=C3)N4C5=C(C=CC=N5)N=N4
N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(triazolo[4,5-b]pyridin-3-yl)benzamide
N-({1-[(4-methylphenyl)methyl]piperidin-4-yl}methyl)-3-{3H-[1,2,3]triazolo[4,5-b]pyridin-3-yl}benzamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003315","CHEMONTID:0000314","CHEMONTID:0000178","CHEMONTID:0000321","CHEMONTID:0000185","CHEMONTID:0002673","CHEMONTID:0003899","CHEMONTID:0001091","CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0000347","CHEMONTID:0001663","CHEMONTID:0002239","CHEMONTID:000...
null
null
InChI=1S/C24H43N3O3/c1-17(2)20(13-22(25)23(28)15-26-14-18-8-9-18)12-21-11-19(7-5-6-10-29-3)24(30-4)16-27-21/h11,16-18,20,22-23,26,28H,5-10,12-15,25H2,1-4H3/t20-,22-,23-/m0/s1
AUTBIYBCKIMRFW-PMVMPFDFSA-N
COCCCCC1=CC(C[C@@H](C[C@H](N)[C@@H](O)CNCC2CC2)C(C)C)=NC=C1OC
C24H43N3O3
COCCCCC1=CC(CC(CC(N)C(O)CNCC2CC2)C(C)C)=NC=C1OC
null
(2S,3S,5R)-3-amino-1-[(cyclopropylmethyl)amino]-5-{[5-methoxy-4-(4-methoxybutyl)pyridin-2-yl]methyl}-6-methylheptan-2-ol
null
null
null
InChI=1S/C33H26BrN3O/c1-20-21(2)36-30-16-23(12-14-25(20)30)33(28-18-35-29-15-13-24(34)17-26(28)29)27-10-6-7-11-31(27)37(32(33)38)19-22-8-4-3-5-9-22/h3-18,35-36H,19H2,1-2H3
AUTBKALLLDDACH-UHFFFAOYSA-N
CC1=C(C)C2=CC=C(C=C2N1)C1(C(=O)N(CC2=CC=CC=C2)C2=CC=CC=C12)C1=CNC2=CC=C(Br)C=C12
C33H26BrN3O
null
null
1-benzyl-5'-bromo-3-(2,3-dimethyl-1H-indol-6-yl)-2,3-dihydro-1H,1'H-[3,3'-biindol]-2-one
null
null
null
InChI=1S/C16H17N3O3S/c1-10(2)5-7-18-8-6-17-16(20)15-14(18)12-9-11(19(21)22)3-4-13(12)23-15/h3-5,9H,6-8H2,1-2H3,(H,17,20)
AUTGZDMZGWOWJA-UHFFFAOYSA-N
CC(C)=CCN1CCNC(=O)C2=C1C1=CC(=CC=C1S2)[N](=O)=O
C16H17N3O3S
CC(=CCN1CCNC(=O)C2=C1C3=C(S2)C=CC(=C3)[N+](=O)[O-])C
1-(3-methylbut-2-enyl)-9-nitro-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
14-(3-methylbut-2-en-1-yl)-4-nitro-8-thia-11,14-diazatricyclo[7.5.0.0²,⁷]tetradeca-1(9),2,4,6-tetraen-10-one
{"alternativeParents":["CHEMONTID:0004293","CHEMONTID:0004817","CHEMONTID:0003901","CHEMONTID:0004612","CHEMONTID:0001336","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0003890","CHEMONTID:0000097","CHEMONTID:0000160","CHEMONTID:0000347","CHEMONTID:0001663","CHEMONTID:0001508","CHEMONTID:0003633","CHEMONTID:000413...
{"us":1,"wo":2}
null
InChI=1S/C25H24BrNO4/c1-3-31-25(29)19-6-12-21(13-7-19)27-23(17-4-10-20(26)11-5-17)16-24(28)18-8-14-22(30-2)15-9-18/h4-15,23,27H,3,16H2,1-2H3
AUTIYRKFXLQDJE-UHFFFAOYSA-N
CCOC(=O)C1=CC=C(NC(CC(=O)C2=CC=C(OC)C=C2)C2=CC=C(Br)C=C2)C=C1
C25H24BrNO4
null
null
ethyl 4-{[1-(4-bromophenyl)-3-(4-methoxyphenyl)-3-oxopropyl]amino}benzoate
null
null
null
InChI=1S/C26H32N4O2/c31-23-6-1-4-21(18-23)28-25(32)29-26(10-3-11-26)12-15-30-14-2-5-22(30)17-19-7-8-24-20(16-19)9-13-27-24/h1,4,6-9,13,16,18,22,27,31H,2-3,5,10-12,14-15,17H2,(H2,28,29,32)
AUTSIBIMLUMHMJ-UHFFFAOYSA-N
OC1=CC=CC(NC(=O)NC2(CCN3CCCC3CC3=CC=C4NC=CC4=C3)CCC2)=C1
C26H32N4O2
null
null
1-(3-hydroxyphenyl)-3-[1-(2-{2-[(1H-indol-5-yl)methyl]pyrrolidin-1-yl}ethyl)cyclobutyl]urea
null
null
null
InChI=1S/C14H14O4/c1-3-17-14(16)12-8-13(18-9(12)2)10-5-4-6-11(15)7-10/h4-8,15H,3H2,1-2H3
AUTTXECRJHAICF-UHFFFAOYSA-N
CCOC(=O)C1=C(OC(=C1)C2=CC(=CC=C2)O)C
C14H14O4
CCOC(=O)C1=C(OC(=C1)C2=CC(=CC=C2)O)C
ethyl 5-(3-hydroxyphenyl)-2-methylfuran-3-carboxylate
ethyl 5-(3-hydroxyphenyl)-2-methylfuran-3-carboxylate
{"alternativeParents":["CHEMONTID:0004762","CHEMONTID:0004647","CHEMONTID:0004646","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004805","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"tw":1}
null
InChI=1S/C19H14BrNO/c1-13-11-21-12-17(18(13)14-5-3-2-4-6-14)19(22)15-7-9-16(20)10-8-15/h2-12H,1H3
AUTVBFPXAMBPBP-UHFFFAOYSA-N
CC1=C(C2=CC=CC=C2)C(=CN=C1)C(=O)C1=CC=C(Br)C=C1
C19H14BrNO
CC1=C(C2=CC=CC=C2)C(=CN=C1)C(=O)C1=CC=C(Br)C=C1
null
3-(4-bromobenzoyl)-5-methyl-4-phenylpyridine
null
null
null
InChI=1S/C27H33N/c1-5-20-12-21(6-2)15-24(14-20)18-26-10-9-11-27(28-26)19-25-16-22(7-3)13-23(8-4)17-25/h9-17H,5-8,18-19H2,1-4H3
AUTWXFQZTQOUQS-UHFFFAOYSA-N
CCC1=CC(CC2=CC=CC(CC3=CC(CC)=CC(CC)=C3)=N2)=CC(CC)=C1
C27H33N
null
null
2,6-bis[(3,5-diethylphenyl)methyl]pyridine
null
null
null
InChI=1S/C20H24F3N5O3S/c1-4-9-27-12-14(15(29)11-16(27)26(5-2)13-20(21,22)23)17-18(32(30,31)6-3)28-10-7-8-24-19(28)25-17/h7-8,10-12H,4-6,9,13H2,1-3H3
AUTXBNZNVRNVJO-UHFFFAOYSA-N
CCCN1C=C(C2=C(N3C=CC=NC3=N2)[S](=O)(=O)CC)C(=O)C=C1N(CC)CC(F)(F)F
C20H24F3N5O3S
null
null
5-[3-(ethanesulfonyl)imidazo[1,2-a]pyrimidin-2-yl]-2-[ethyl(2,2,2-trifluoroethyl)amino]-1-propyl-1,4-dihydropyridin-4-one
null
null
null
InChI=1S/C14H10FIN2O4S2/c1-23(19)13-6-9(2-3-11(13)16)12-4-5-18(17-12)24(20,21)14-7-10(15)8-22-14/h2-8H,1H3
AUTYGDZGMZUABS-UHFFFAOYSA-N
C[S](=O)C1=C(I)C=CC(=C1)C1=NN(C=C1)[S](=O)(=O)C1=CC(F)=CO1
C14H10FIN2O4S2
null
null
1-[(4-fluorofuran-2-yl)sulfonyl]-3-(4-iodo-3-methanesulfinylphenyl)-1H-pyrazole
null
null
null
InChI=1S/C24H23Cl2N5OS/c1-5-16-7-6-8-21(31-24(32)30(4)28-29-31)18(16)13-33-22-12-19(25)17(11-15(22)3)20-10-9-14(2)23(26)27-20/h6-12H,5,13H2,1-4H3
AUTYNQKIYBWYDN-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1CSC1=C(C)C=C(C(Cl)=C1)C1=CC=C(C)C(Cl)=N1
C24H23Cl2N5OS
null
null
1-[2-({[5-chloro-4-(6-chloro-5-methylpyridin-2-yl)-2-methylphenyl]sulfanyl}methyl)-3-ethylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H38O4/c1-27-24(26)13-9-5-4-8-12-19-20(23-17-16-22(19)28-23)14-15-21(25)18-10-6-2-3-7-11-18/h4,8,14-15,18-23,25H,2-3,5-7,9-13,16-17H2,1H3/b8-4-,15-14+/t19-,20-,21+,22-,23+/m0/s1
AUTZDUJLQFYBST-SEGDTTMJSA-N
[H][C@@]12CC[C@@]([H])(O1)[C@@H](\C=C\[C@@H](O)C1CCCCCC1)[C@@H]2C\C=C/CCCC(=O)OC
C24H38O4
[H]C12CCC([H])(O1)C(C=CC(O)C1CCCCCC1)C2CC=CCCCC(=O)OC
null
methyl (5Z)-7-[(1S,2S,3S,4R)-3-[(1E,3S)-3-cycloheptyl-3-hydroxyprop-1-en-1-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoate
null
null
null
InChI=1S/C42H34N4/c1-5-13-33(14-6-1)39-29-41(35-17-9-3-10-18-35)45(43-39)37-25-21-31(22-26-37)32-23-27-38(28-24-32)46-42(36-19-11-4-12-20-36)30-40(44-46)34-15-7-2-8-16-34/h1-28,41-42H,29-30H2/q+2
AUUCPGGJHZQIPI-UHFFFAOYSA-N
C1C(C2=CC=CC=C2)[N+](N=C1C1=CC=CC=C1)=C1C=CC(C=C1)=C1C=CC(C=C1)=[N+]1N=C(CC1C1=CC=CC=C1)C1=CC=CC=C1
C42H34N4
C1C([N+](=C2C=CC(=C3C=CC(=[N+]4C(CC(=N4)C5=CC=CC=C5)C6=CC=CC=C6)C=C3)C=C2)N=C1C7=CC=CC=C7)C8=CC=CC=C8
2-[4-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-ium-2-ylidene)cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-3,5-diphenyl-3,4-dihydropyrazol-2-ium
1-[4'-(3,5-diphenyl-4,5-dihydro-1H-1λ⁵-pyrazol-1-ylium-1-ylidene)-[1,1'-bi(cyclohexylidene)]-2,2',5,5'-tetraen-4-ylidene]-3,5-diphenyl-4,5-dihydro-1H-1λ⁵-pyrazol-1-ylium
{"alternativeParents":["CHEMONTID:0002375","CHEMONTID:0000088","CHEMONTID:0002393","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0004150","CHEMONTID:0003609"],"directParent":"CHEMONTID:0002279","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","substitu...
null
null
InChI=1S/C45H48N6O9/c1-58-43(55)37(19-28-22-46-34-13-7-4-10-31(28)34)49-40(52)25-16-26(41(53)50-38(44(56)59-2)20-29-23-47-35-14-8-5-11-32(29)35)18-27(17-25)42(54)51-39(45(57)60-3)21-30-24-48-36-15-9-6-12-33(30)36/h4-15,22-27,37-39,46-48H,16-21H2,1-3H3,(H,49,52)(H,50,53)(H,51,54)/t25-,26+,27-,37-,38-,39-/m0/s1
AUUDNTMUMLAJGC-VVYOCDPWSA-N
COC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H]1C[C@H](C[C@H](C1)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)OC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)OC
C45H48N6O9
null
null
methyl (2S)-2-{[(1R,3R,5S)-3,5-bis({[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl})cyclohexyl]formamido}-3-(1H-indol-3-yl)propanoate
null
null
null
InChI=1S/C18H25NO6S/c1-11(19-17(22)25-18(2,3)4)16(21)26-10-14(20)13-8-7-12(23-5)9-15(13)24-6/h7-9,11H,10H2,1-6H3,(H,19,22)/t11-/m0/s1
AUUGMHDBONBRHQ-NSHDSACASA-N
C[C@@H](C(=O)SCC(=O)C1=C(C=C(C=C1)OC)OC)NC(=O)OC(C)(C)C
C18H25NO6S
CC(C(=O)SCC(=O)C1=C(C=C(C=C1)OC)OC)NC(=O)OC(C)(C)C
S-[2-(2,4-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
tert-butyl N-[(2S)-1-{[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl}-1-oxopropan-2-yl]carbamate
{"alternativeParents":["CHEMONTID:0004314","CHEMONTID:0004111","CHEMONTID:0004742","CHEMONTID:0000321","CHEMONTID:0003671","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0001162","CHEMONTID:0001200","CHEMONTID:0003872","CHEMONTID:0003260","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
{"us":1,"wo":1}
null
InChI=1S/C45H62N8O9.ClH/c1-28(2)23-38(45(61)62-4)53-44(60)36(25-31-15-9-6-10-16-31)51-39(55)27-49-40(56)29(3)50-43(59)37(26-32-18-20-33(54)21-19-32)52-42(58)34(46)17-11-12-22-48-41(57)35(47)24-30-13-7-5-8-14-30;/h5-10,13-16,18-21,28-29,34-38,54H,11-12,17,22-27,46-47H2,1-4H3,(H,48,57)(H,49,56)(H,50,59)(H,51,55)(H,52,58)...
AUUHCYNAZQPZTE-UHFFFAOYSA-N
Cl.COC(=O)C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(N)CCCCNC(=O)C(N)CC1=CC=CC=C1
C45H63ClN8O9
null
null
methyl 2-{2-[2-(2-{2-[2-amino-6-(2-amino-3-phenylpropanamido)hexanamido]-3-(4-hydroxyphenyl)propanamido}propanamido)acetamido]-3-phenylpropanamido}-4-methylpentanoate hydrochloride
null
null
null
InChI=1S/C16H17NO2/c17-14(8-12-4-2-1-3-5-12)9-13-6-7-15-16(10-13)19-11-18-15/h1-7,10,14H,8-9,11,17H2
AUUIFTFUBQWOLR-UHFFFAOYSA-N
NC(CC1=CC=CC=C1)CC1=CC=C2OCOC2=C1
C16H17NO2
C1OC2=C(O1)C=C(C=C2)CC(CC3=CC=CC=C3)N
1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-amine
1-(2H-1,3-benzodioxol-5-yl)-3-phenylpropan-2-amine
{"alternativeparents":["CHEMONTID:0000296","CHEMONTID:0003899","CHEMONTID:0004140","CHEMONTID:0001656","CHEMONTID:0004557","CHEMONTID:0000469","CHEMONTID:0004150"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0000188","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aromatic heteropol...
null
null
InChI=1S/C40H23NO/c1-4-16-34-27(9-1)28-10-2-5-17-35(28)41(34)25-21-19-24(20-22-25)26-12-7-13-29-30-14-8-15-32-39(30)33(38(26)29)23-37-40(32)31-11-3-6-18-36(31)42-37/h1-23H
AUUKCZGWDNRGEP-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=C3C=CC=C4C5=CC=CC(=C5C(C=C12)=C34)C1=CC=C(C=C1)N1C2=CC=CC=C2C2=CC=CC=C12
C40H23NO
O1C2=CC=CC=C2C2=C3C=CC=C4C5=CC=CC(=C5C(C=C12)=C34)C1=CC=C(C=C1)N1C2=CC=CC=C2C2=CC=CC=C12
null
9-(4-{9-oxahexacyclo[10.10.1.0²,¹⁰.0³,⁸.0¹³,¹⁸.0¹⁹,²³]tricosa-1,3,5,7,10,12(23),13,15,17,19,21-undecaen-14-yl}phenyl)-9H-carbazole
null
null
null
InChI=1S/C23H13F4N5O/c24-21-11-12-29-32(21)20-10-9-18(30-19(20)13-28)15-6-2-4-8-17(15)31-22(33)14-5-1-3-7-16(14)23(25,26)27/h1-12H,(H,31,33)
AUULAABCYQMITR-UHFFFAOYSA-N
FC1=CC=NN1C1=CC=C(N=C1C#N)C1=C(NC(=O)C2=C(C=CC=C2)C(F)(F)F)C=CC=C1
C23H13F4N5O
null
null
N-{2-[6-cyano-5-(5-fluoro-1H-pyrazol-1-yl)pyridin-2-yl]phenyl}-2-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C18H16F5N3O3S2/c1-3-31(27,28)13-6-14(26-5-4-11(2)9-26)30-15(13)16-24-7-12(8-25-16)29-10-17(19,20)18(21,22)23/h4-9H,3,10H2,1-2H3
AUUNTCHQJBWJQA-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(SC(=C1)N1C=CC(C)=C1)C1=NC=C(OCC(F)(F)C(F)(F)F)C=N1
C18H16F5N3O3S2
null
null
2-[3-(ethanesulfonyl)-5-(3-methyl-1H-pyrrol-1-yl)thiophen-2-yl]-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidine
null
null
null
InChI=1S/C48H89N15O11S/c1-26(2)23-33(42(68)58-32(47(73)74)14-8-10-20-50)59-44(70)36-16-12-22-63(36)46(72)34(24-27(3)4)60-40(66)31(15-11-21-55-48(53)54)57-45(71)38(28(5)6)62-41(67)30(13-7-9-19-49)56-43(69)35(25-75)61-39(65)29(51)17-18-37(52)64/h26-36,38,75H,7-25,49-51H2,1-6H3,(H2,52,64)(H,56,69)(H,57,71)(H,58,68)(H,59,7...
AUUNUXKWOWPLQE-XMODWWSSSA-N
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(=O)N[C@@H](CCCCN)C(O)=O
C48H89N15O11S
null
null
(2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2R)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-sulfanylpropanamido]hexanamido]-3-methylbutanamido]-5-carbamimidamidopentanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]hexanoic acid
null
null
null
InChI=1S/C26H38N8.6ClH/c27-10-15-32(21-24-7-1-4-12-29-24)17-19-34(23-26-9-3-6-14-31-26)20-18-33(16-11-28)22-25-8-2-5-13-30-25;;;;;;/h1-9,12-14H,10-11,15-23,27-28H2;6*1H
AUUPBHSESGDBPF-UHFFFAOYSA-N
NCCN(CCN(CCN(CCN)CC1=CC=CC=N1)CC1=CC=CC=N1)CC1=CC=CC=N1.Cl.Cl.Cl.Cl.Cl.Cl
C26H44Cl6N8
null
null
bis({2-[(2-aminoethyl)[(pyridin-2-yl)methyl]amino]ethyl})[(pyridin-2-yl)methyl]amine hexahydrochloride
null
null
null
InChI=1S/C38H34Cl3F3N6O7S/c1-37(2,3)57-36(54)49-17-15-22(16-18-49)33(52)55-34(31(51)46-25-12-10-24(39)11-13-25)56-35(53)47-30-26(14-9-21-7-5-4-6-8-21)32(58-45)48-50(30)29-27(40)19-23(20-28(29)41)38(42,43)44/h4-8,10-13,19-20,22,34H,15-18,45H2,1-3H3,(H,46,51)(H,47,53)
AUUPOATUTFLORY-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCC(CC1)C(=O)OC(OC(=O)NC1=C(C#CC2=CC=CC=C2)C(SN)=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C(=O)NC1=CC=C(Cl)C=C1
C38H34Cl3F3N6O7S
null
null
4-({[3-(aminosulfanyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(2-phenylethynyl)-1H-pyrazol-5-yl]carbamoyl}oxy)[(4-chlorophenyl)carbamoyl]methyl 1-tert-butyl piperidine-1,4-dicarboxylate
null
null
null
InChI=1S/C33H40N4O5/c1-5-9-21(4)37(29-14-15-34-28(7-3)35-29)30(38)19-36-18-25(23-12-13-26-27(17-23)42-20-41-26)31(33(39)40)32(36)24-11-8-10-22(6-2)16-24/h8,10-17,21,25,31-32H,5-7,9,18-20H2,1-4H3,(H,39,40)/t21?,25-,31-,32+/m1/s1
AUUREQFNSAYOSZ-RGVORSRPSA-N
CCCC(C)N(C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC(CC)=CC=C1)C(O)=O)C1=CC=C2OCOC2=C1)C1=NC(CC)=NC=C1
C33H40N4O5
null
null
(2R,3R,4S)-4-(2H-1,3-benzodioxol-5-yl)-2-(3-ethylphenyl)-1-{[(2-ethylpyrimidin-4-yl)(pentan-2-yl)carbamoyl]methyl}pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C20H33OSi.3C4H9.Sn/c1-13-7-8-17-16(9-13)19(21)11-18-14(2)10-15(22(4,5)6)12-20(17,18)3;3*1-3-4-2;/h13,16-17,19,21H,7-9,11-12H2,1-6H3;3*1,3-4H2,2H3;/t13-,16-,17-,19-,20-;;;;/m1..../s1
AUUUGXGJIWDKDD-XGKXRKJISA-N
[H][C@@]12C[C@H](C)CC[C@@]1([H])[C@@]1(C)CC(=C(C(C)=C1C[C@H]2O)[Sn](CCCC)(CCCC)CCCC)[Si](C)(C)C |wU:9.10,3.3,7.8,wD:18.21,1.0,c:13,16,(12.8,2.88,;12.03,4.22,;13.57,4.22,;14.34,5.55,;15.88,5.55,;13.57,6.89,;12.03,6.89,;11.26,5.55,;11.13,7.09,;9.72,5.55,;10.12,7.04,;8.95,6.89,;7.41,6.89,;6.64,5.55,;7.41,4.22,;6.64,2.88,;...
C32H60OSiSn
null
null
(4aR,4bR,7R,8aR,9R)-1,4a,7-trimethyl-2-(tributylstannyl)-3-(trimethylsilyl)-4,4a,4b,5,6,7,8,8a,9,10-decahydrophenanthren-9-ol
null
null
null
InChI=1S/C22H24ClNS2/c1-15-12-16(2)14-18(13-15)25-11-10-22(26-21-9-8-17(21)3)24-20-7-5-4-6-19(20)23/h4-7,10-14,17,21H,8-9H2,1-3H3/b11-10+,24-22?
AUUWRAJDIVXIPV-ZMUDSPJISA-N
CC1CCC1SC(\C=C\SC1=CC(C)=CC(C)=C1)=NC1=C(Cl)C=CC=C1
C22H24ClNS2
null
null
(2E)-N-(2-chlorophenyl)-3-[(3,5-dimethylphenyl)sulfanyl]-1-[(2-methylcyclobutyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C13H18O3/c1-4-12(14)11-9-10(15-5-2)7-8-13(11)16-6-3/h7-9H,4-6H2,1-3H3
AUUWUQUITJLYLJ-UHFFFAOYSA-N
CCC(=O)C1=C(C=CC(=C1)OCC)OCC
C13H18O3
CCC(=O)C1=C(C=CC(=C1)OCC)OCC
1-(2,5-diethoxyphenyl)propan-1-one
1-(2,5-diethoxyphenyl)propan-1-one
{"alternativeParents":["CHEMONTID:0002811","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000321","CHEMONTID:0003671","CHEMONTID:0000128","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004298","intermediateNodes":["CHEMONTID:0000118","CHEMONTID:0003670","CHEMONTID:0004296"],"kingdom":"CHEMONTI...
null
null
InChI=1S/C27H32N3O5P/c1-28-25-15-14-23(17-21(25)11-16-26(28)31)29(27(32)20-9-10-20)36(35,24-5-3-2-4-6-24)18-19-7-12-22(13-8-19)30(33)34/h7-8,12-15,17,20,24H,2-6,9-11,16,18H2,1H3
AUUYXNZXIFUCFG-UHFFFAOYSA-N
CN1C(=O)CCC2=CC(=CC=C12)N(C(=O)C1CC1)[P](=O)(CC1=CC=C(C=C1)[N](=O)=O)C1CCCCC1
C27H32N3O5P
null
null
N-{cyclohexyl[(4-nitrophenyl)methyl]phosphoryl}-N-(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)cyclopropanecarboxamide
null
null
null
InChI=1S/C11H21N3.C2HF3O2/c1-4-5-6-11-9(2)13-14(8-7-12)10(11)3;3-2(4,5)1(6)7/h4-8,12H2,1-3H3;(H,6,7)
AUVHVANSTBDMEV-UHFFFAOYSA-N
OC(=O)C(F)(F)F.CCCCC1=C(C)N(CCN)N=C1C
C13H22F3N3O2
OC(=O)C(F)(F)F.CCCCC1=C(C)N(CCN)N=C1C
null
2-(4-butyl-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-amine; trifluoroacetic acid
null
null
null
InChI=1S/C23H46N2O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-22(27)21(20-26)25-23(28)24-19-6-4-2/h17-18,21-22,26-27H,3-16,19-20H2,1-2H3,(H2,24,25,28)/b18-17-/t21-,22+/m0/s1
AUVMQMOXEDXSAZ-BASKPTMHSA-N
CCCCCCCCCCCCC\C=C/[C@@H](O)[C@H](CO)NC(=O)NCCCC
C23H46N2O3
null
null
3-butyl-1-[(2S,3R,4Z)-1,3-dihydroxyoctadec-4-en-2-yl]urea
null
null
null
InChI=1S/C22H22FN3O3S/c1-3-30-9-8-29-21(27)11-17(16-6-4-5-7-20(16)28-2)19(13-25)18-10-15(12-24)14-26-22(18)23/h4-7,10,14,17,19H,3,8-9,11H2,1-2H3/t17-,19+/m1/s1
AUVNJWVMCQRYKM-ZSFWTHPBSA-N
CCSCCOC(=O)C[C@@H]([C@H](C#N)C1=C(F)N=CC(=C1)C#N)C1=C(OC)C=CC=C1
C22H22FN3O3S
null
null
2-(ethylsulfanyl)ethyl (3S,4S)-4-cyano-4-(5-cyano-2-fluoropyridin-3-yl)-3-(2-methoxyphenyl)butanoate
null
null
null
InChI=1S/C19H21NO4/c1-13-7-8-15(11-24-18-14(2)6-5-9-20-18)10-16(13)17(12-22-3)19(21)23-4/h5-10,12H,11H2,1-4H3/b17-12+
AUVQMNBVQSTADV-SFQUDFHCSA-N
CO\C=C(\C(=O)OC)C1=CC(COC2=C(C)C=CC=N2)=CC=C1C
C19H21NO4
COC=C(C(=O)OC)C1=CC(COC2=C(C)C=CC=N2)=CC=C1C
null
methyl (2E)-3-methoxy-2-(2-methyl-5-{[(3-methylpyridin-2-yl)oxy]methyl}phenyl)prop-2-enoate
null
null
null
InChI=1S/C39H71N13O11S2/c1-20(2)15-27(52-32(57)22(5)47-36(61)25(10-13-64-6)49-33(58)23(40)17-29(41)53)35(60)45-18-30(54)48-28(16-21(3)4)38(63)51-26(11-14-65-7)37(62)50-24(9-8-12-44-39(42)43)34(59)46-19-31(55)56/h20-28H,8-19,40H2,1-7H3,(H2,41,53)(H,45,60)(H,46,59)(H,47,61)(H,48,54)(H,49,58)(H,50,62)(H,51,63)(H,52,57)(H,...
AUVRZSCYRSJCFJ-RMIXPHLWSA-N
CSCC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O
C39H71N13O11S2
null
null
2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-4-(methylsulfanyl)butanamido]propanamido]-4-methylpentanamido]acetamido}-4-methylpentanamido]-4-(methylsulfanyl)butanamido]-5-carbamimidamidopentanamido]acetic acid
null
null
null
InChI=1S/C23H23N5O3S/c1-4-16-11-13-17(14-12-16)32-22-10-6-9-21(24-22)31-15-18-19(7-5-8-20(18)30-3)28-23(29)27(2)25-26-28/h5-14H,4,15H2,1-3H3
AUVVPKRZXZAOHQ-UHFFFAOYSA-N
CCC1=CC=C(SC2=NC(OCC3=C(C=CC=C3OC)N3N=NN(C)C3=O)=CC=C2)C=C1
C23H23N5O3S
null
null
1-{2-[({6-[(4-ethylphenyl)sulfanyl]pyridin-2-yl}oxy)methyl]-3-methoxyphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C33H34ClF3N4O2/c34-28-5-4-25(33(35,36)37)20-27(28)30(42)39-29-6-3-23-1-2-24(19-26(23)29)31(43)41-17-11-32(12-18-41)9-15-40(16-10-32)21-22-7-13-38-14-8-22/h1-2,4-5,7-8,13-14,19-20,29H,3,6,9-12,15-18,21H2,(H,39,42)
AUVWAIKNWHHCAX-UHFFFAOYSA-N
C1CC2=C(C1NC(=O)C3=C(C=CC(=C3)C(F)(F)F)Cl)C=C(C=C2)C(=O)N4CCC5(CCN(CC5)CC6=CC=NC=C6)CC4
C33H34ClF3N4O2
C1CC2=C(C1NC(=O)C3=C(C=CC(=C3)C(F)(F)F)Cl)C=C(C=C2)C(=O)N4CCC5(CCN(CC5)CC6=CC=NC=C6)CC4
2-chloro-N-[6-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide
2-chloro-N-(6-{9-[(pyridin-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl}-2,3-dihydro-1H-inden-1-yl)-5-(trifluoromethyl)benzamide
{"alternativeParents":["CHEMONTID:0000130","CHEMONTID:0004551","CHEMONTID:0003098","CHEMONTID:0000178","CHEMONTID:0000027","CHEMONTID:0000321","CHEMONTID:0001099","CHEMONTID:0003899","CHEMONTID:0000089","CHEMONTID:0001030","CHEMONTID:0003888","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:000223...
{"ca":1,"us":2,"wo":1}
null
InChI=1S/C23H13F11N6O/c1-39-9-13(16(37-39)17(24)25)18(41)35-15-5-3-2-4-12(15)11-7-6-10(8-14(11)21(26,27)28)40-20(23(32,33)34)36-19(38-40)22(29,30)31/h2-9,17H,1H3,(H,35,41)
AUVZJOCFBVPGAT-UHFFFAOYSA-N
CN1C=C(C(=O)NC2=C(C=CC=C2)C2=C(C=C(C=C2)N2N=C(N=C2C(F)(F)F)C(F)(F)F)C(F)(F)F)C(=N1)C(F)F
C23H13F11N6O
CN1C=C(C(=O)NC2=C(C=CC=C2)C2=C(C=C(C=C2)N2N=C(N=C2C(F)(F)F)C(F)(F)F)C(F)(F)F)C(=N1)C(F)F
null
N-{4'-[3,5-bis(trifluoromethyl)-1H-1,2,4-triazol-1-yl]-2'-(trifluoromethyl)-[1,1'-biphenyl]-2-yl}-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C20H20F3N5O2S/c21-20(22,23)16-3-4-25-19(26-16)31-12-9-27-5-7-28(8-6-27)15-2-1-14(13-24)17-18(15)30-11-10-29-17/h1-4H,5-12H2
AUVZLNGKOYJJJY-UHFFFAOYSA-N
FC(F)(F)C1=NC(SCCN2CCN(CC2)C2=C3OCCOC3=C(C=C2)C#N)=NC=C1
C20H20F3N5O2S
C1CN(CCN1CCSC2=NC=CC(=N2)C(F)(F)F)C3=C4C(=C(C=C3)C#N)OCCO4
5-[4-[2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]piperazin-1-yl]-2,3-dihydro-1,4-benzodioxine-8-carbonitrile
8-[4-(2-{[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}ethyl)piperazin-1-yl]-2,3-dihydro-1,4-benzodioxine-5-carbonitrile
{"alternativeParents":["CHEMONTID:0002702","CHEMONTID:0003901","CHEMONTID:0000128","CHEMONTID:0003863","CHEMONTID:0003357","CHEMONTID:0000075","CHEMONTID:0001386","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0003260","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000362","CHEMONTID:000151...
{"ca":1,"de":1,"ep":1,"jp":1,"us":2,"wo":1}
null
InChI=1S/C30H21NO6/c1-36-29(34)18-11-14-19(15-12-18)31-23-16-13-17-7-3-4-8-20(17)24(23)25-21-9-5-6-10-22(21)27(32)28(33)26(25)30(35)37-2/h3-16,31H,1-2H3
AUWCCAKUIDSRFC-UHFFFAOYSA-N
COC(=O)C1=CC=C(NC2=C(C3=C(C=CC=C3)C=C2)C2=C(C(=O)OC)C(=O)C(=O)C3=CC=CC=C23)C=C1
C30H21NO6
null
null
methyl 2'-{[4-(methoxycarbonyl)phenyl]amino}-3,4-dioxo-3,4-dihydro-[1,1'-binaphthalene]-2-carboxylate
null
null
null
InChI=1S/C21H19NO4/c1-13-21(26)18(12-23)17(9-10-20(24)25)19(22-13)11-15-7-4-6-14-5-2-3-8-16(14)15/h2-8,12,26H,9-11H2,1H3,(H,24,25)
AUWOHRUFVOQPRJ-UHFFFAOYSA-N
CC1=NC(CC2=CC=CC3=C2C=CC=C3)=C(CCC(O)=O)C(C=O)=C1O
C21H19NO4
Cc1nc(Cc2cccc3ccccc23)c(CCC(=O)O)c(C=O)c1O
3-[4-formyl-5-hydroxy-6-methyl-2-(naphthalen-1-ylmethyl)pyridin-3-yl]propanoic acid
3-{4-formyl-5-hydroxy-6-methyl-2-[(naphthalen-1-yl)methyl]pyridin-3-yl}propanoic acid
{"alternativeParents":["CHEMONTID:0002212","CHEMONTID:0004152","CHEMONTID:0004151","CHEMONTID:0003213","CHEMONTID:0003889","CHEMONTID:0004144","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000023","intermediateNodes":[...
null
null
InChI=1S/C13H12N2O/c1-3-11(14-6-1)13(10-5-8-16-9-10)12-4-2-7-15-12/h1-9,13-15H
AUWPSBAWLBUGIS-UHFFFAOYSA-N
C1=CNC(=C1)C(C2=COC=C2)C3=CC=CN3
C13H12N2O
C1=CNC(=C1)C(C2=COC=C2)C3=CC=CN3
2-[furan-3-yl(1H-pyrrol-2-yl)methyl]-1H-pyrrole
2-[(furan-3-yl)(1H-pyrrol-2-yl)methyl]-1H-pyrrole
null
null
null
InChI=1S/C33H58N4O9/c1-4-6-8-9-10-11-12-13-14-15-16-18-20-28(41)46-30(26(22-38)44-27(40)19-17-7-5-2)31-29(36-23(3)39)24(37-33(34)35)21-25(45-31)32(42)43/h21,24,26,29-31,38H,4-20,22H2,1-3H3,(H,36,39)(H,42,43)(H4,34,35,37)/t24-,26?,29+,30?,31+/m0/s1
AUWSQPZEZRKVAO-CIPQKRRESA-N
CCCCCCCCCCCCCCC(=O)OC(C(CO)OC(=O)CCCCC)[C@@H]1OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O
C33H58N4O9
null
null
(2R,3R,4S)-4-carbamimidamido-3-acetamido-2-[2-(hexanoyloxy)-3-hydroxy-1-(pentadecanoyloxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
null
null
null
InChI=1S/C24H17F7N4O2/c1-12-9-20(36)34-35(12)19-7-4-13(10-17(19)24(29,30)31)15-11-14(25)5-6-18(15)33-22(37)21-16(23(26,27)28)3-2-8-32-21/h2-8,10-12H,9H2,1H3,(H,33,37)(H,34,36)
AUWUYURKKIWZDO-UHFFFAOYSA-N
CC1CC(=O)NN1C1=C(C=C(C=C1)C1=C(NC(=O)C2=C(C=CC=N2)C(F)(F)F)C=CC(F)=C1)C(F)(F)F
C24H17F7N4O2
null
null
N-[5-fluoro-4'-(5-methyl-3-oxopyrazolidin-1-yl)-3'-(trifluoromethyl)-[1,1'-biphenyl]-2-yl]-3-(trifluoromethyl)pyridine-2-carboxamide
null
null
null
InChI=1S/C18H18FN3O3/c1-23-6-5-18(11-20)4-3-12-7-13(19)8-15(16(12)18)25-17-21-9-14(24-2)10-22-17/h7-10H,3-6H2,1-2H3
AUWVDLRVJZQHBO-UHFFFAOYSA-N
COCCC1(CCC2=CC(F)=CC(OC3=NC=C(OC)C=N3)=C12)C#N
C18H18FN3O3
null
null
5-fluoro-1-(2-methoxyethyl)-7-[(5-methoxypyrimidin-2-yl)oxy]-2,3-dihydro-1H-indene-1-carbonitrile
null
null
null
InChI=1S/C28H34F5NS2/c1-4-20(3)8-6-11-25(5-2)36-27(34-24-10-7-9-23(17-24)28(31,32)33)14-15-35-26-13-12-21(18-29)22(16-26)19-30/h7,9-10,12-17,20,25H,4-6,8,11,18-19H2,1-3H3/b15-14+,34-27?
AUWWWZUTVZYARC-PSDLAKMXSA-N
CCC(C)CCCC(CC)SC(\C=C\SC1=CC(CF)=C(CF)C=C1)=NC1=CC(=CC=C1)C(F)(F)F
C28H34F5NS2
null
null
(2E)-3-{[3,4-bis(fluoromethyl)phenyl]sulfanyl}-1-[(7-methylnonan-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]prop-2-en-1-imine
null
null
null
InChI=1S/C19H25F2N3O3/c1-12(2)15(25)27-16-19(7-5-8-19)11-23(4)17(26)24(16)14-10-13(6-9-22-14)18(3,20)21/h6,9-10,12,16H,5,7-8,11H2,1-4H3
AUWYBZBDWYCUQR-UHFFFAOYSA-N
CC(C)C(=O)OC1N(C(=O)N(C)CC11CCC1)C1=CC(=CC=N1)C(C)(F)F
C19H25F2N3O3
null
null
6-[4-(1,1-difluoroethyl)pyridin-2-yl]-8-methyl-7-oxo-6,8-diazaspiro[3.5]nonan-5-yl 2-methylpropanoate
null
null
null
InChI=1S/C26H44N8O9/c1-12(2)6-17(26(42)43)31-23(39)19(10-36)33-24(40)18(9-35)32-21(37)14(5)30-25(41)20(13(3)4)34-22(38)16(27)7-15-8-28-11-29-15/h8,11-14,16-20,35-36H,6-7,9-10,27H2,1-5H3,(H,28,29)(H,30,41)(H,31,39)(H,32,37)(H,33,40)(H,34,38)(H,42,43)/t14-,16-,17-,18-,19-,20-/m0/s1
AUXHVUWVHDBHOO-ZXIXUEFNSA-N
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)CC1=CN=CN1)C(C)C)C(O)=O
C26H44N8O9
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]-3-methylbutanamido]propanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C17H11Cl3N4O2/c18-10-2-3-11(12(19)6-10)14-7-15(23-22-14)17(26)24-21-8-9-1-4-16(25)13(20)5-9/h1-8,25H,(H,22,23)(H,24,26)
AUXMVJFFXLKZNW-UHFFFAOYSA-N
OC1=C(Cl)C=C(C=NNC(=O)C2=NNC(=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1
C17H11Cl3N4O2
null
null
N'-[(3-chloro-4-hydroxyphenyl)methylidene]-5-(2,4-dichlorophenyl)-1H-pyrazole-3-carbohydrazide
null
null
null
InChI=1S/C33H38FN5O3/c34-29-7-3-2-6-25(29)20-24-10-17-39(18-11-24)19-14-33(12-4-1-5-13-33)38-32(40)37-28-22-26(30-8-15-35-41-30)21-27(23-28)31-9-16-36-42-31/h2-3,6-9,15-16,21-24H,1,4-5,10-14,17-20H2,(H2,37,38,40)
AUXQQHMFMCZSCD-UHFFFAOYSA-N
FC1=C(CC2CCN(CCC3(CCCCC3)NC(=O)NC3=CC(=CC(=C3)C3=CC=NO3)C3=CC=NO3)CC2)C=CC=C1
C33H38FN5O3
null
null
1-[3,5-bis(1,2-oxazol-5-yl)phenyl]-3-[1-(2-{4-[(2-fluorophenyl)methyl]piperidin-1-yl}ethyl)cyclohexyl]urea
null
null
null
InChI=1S/C33H33ClFN7O4/c1-22(44)37-13-3-7-28(41-46-20-25-6-4-14-42(25)15-16-43)26-9-10-29-31(32(26)35)33(39-21-38-29)40-24-8-11-30(27(34)17-24)45-19-23-5-2-12-36-18-23/h2,5,8-12,17-18,21,25,43H,4,6,13-16,19-20H2,1H3,(H,37,44)(H,38,39,40)/b41-28+/t25-/m1/s1
AUXSPMFMKWKSIM-LQQQIQCISA-N
CC(=O)NCC#C\C(=N/OC[C@H]1CCCN1CCO)C1=C(F)C2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CN=CC=C2)C=C1
C33H33ClFN7O4
null
null
N-[(4E)-4-[4-({3-chloro-4-[(pyridin-3-yl)methoxy]phenyl}amino)-5-fluoroquinazolin-6-yl]-4-({[(2R)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy}imino)but-2-yn-1-yl]acetamide
null
null
null
InChI=1S/C19H16F3N9O4S2/c1-10-25-9-31(28-10)11-4-5-14-27-15(18(30(14)8-11)37(34,35)23-2)17-26-13-6-12(7-24-16(13)29(17)3)36(32,33)19(20,21)22/h4-9,23H,1-3H3
AUXWQZRGGAFHRX-UHFFFAOYSA-N
CN[S](=O)(=O)C1=C(N=C2C=CC(=CN12)N1C=NC(C)=N1)C1=NC2=CC(=CN=C2N1C)[S](=O)(=O)C(F)(F)F
C19H16F3N9O4S2
null
null
N-methyl-6-(3-methyl-1H-1,2,4-triazol-1-yl)-2-{3-methyl-6-trifluoromethanesulfonyl-3H-imidazo[4,5-b]pyridin-2-yl}imidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C11H20N2O3/c1-11(2,3)16-10(14)13-6-8-9(7-13)15-5-4-12-8/h8-9,12H,4-7H2,1-3H3
AUXXIKSVHUSTOA-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CC2C(C1)OCCN2
C11H20N2O3
CC(C)(C)OC(=O)N1CC2C(C1)OCCN2
tert-butyl 3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate
tert-butyl octahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000392","CHEMONTID:0001162","CHEMONTID:0004140","CHEMONTID:0002228","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Pyrrolidine carboxylic acid","Morpholine","Oxazinane","Carbamic acid ester",...
{"de":1,"no":1,"fi":2,"cn":3,"ep":5,"us":3}
null
InChI=1S/C14H9NO4S/c1-15-13(17)11(20-14(15)18)6-8-7-19-10-5-3-2-4-9(10)12(8)16/h2-7H,1H3
AUXZPKNOIQCASL-UHFFFAOYSA-N
CN1C(=O)SC(=CC2=COC3=CC=CC=C3C2=O)C1=O
C14H9NO4S
null
null
3-methyl-5-[(4-oxo-4H-chromen-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
null
null
null
InChI=1S/C25H17F3N12O/c1-14-8-21(39(36-14)16-9-18-19(31-12-16)6-7-30-22(18)29)24(41)35-15-10-32-23(33-11-15)17-4-2-3-5-20(17)40-37-34-13-38(40)25(26,27)28/h2-13H,1H3,(H2-,29,30,31,35,37,41)/p+1
AUYBWDRYMDXQLY-UHFFFAOYSA-O
CC1=NN(C(=C1)C(=O)NC1=CN=C(N=C1)C1=C(C=CC=C1)[N+]1=NN=CN1C(F)(F)F)C1=CC2=C(C=CN=C2N)N=C1
C25H18F3N12O
null
null
2-(2-{5-[1-(5-amino-1,6-naphthyridin-3-yl)-3-methyl-1H-pyrazole-5-amido]pyrimidin-2-yl}phenyl)-1-(trifluoromethyl)-1H-1,2λ⁵,3,4-tetrazol-2-ylium
null
null
null
InChI=1S/C28H47N9O12/c1-4-13(2)22(30)27(47)33-11-21(43)37-7-5-6-17(37)26(46)34-15(8-18(29)40)25(45)35-16(12-38)24(44)32-9-19(41)31-10-20(42)36-23(14(3)39)28(48)49/h13-17,22-23,38-39H,4-12,30H2,1-3H3,(H2,29,40)(H,31,41)(H,32,44)(H,33,47)(H,34,46)(H,35,45)(H,36,42)(H,48,49)/t13-,14+,15-,16-,17-,22-,23-/m0/s1
AUYILKNTZZHRLU-RFXPKSFNSA-N
CC[C@H](C)[C@H](N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(O)=O
C28H47N9O12
null
null
(2S,3R)-2-(2-{2-[(2S)-2-[(2S)-2-{[(2S)-1-{2-[(2S,3S)-2-amino-3-methylpentanamido]acetyl}pyrrolidin-2-yl]formamido}-3-carbamoylpropanamido]-3-hydroxypropanamido]acetamido}acetamido)-3-hydroxybutanoic acid
null
null
null
InChI=1S/C52H75N13O12/c1-29(2)21-35(54)45(69)60-39(25-42(55)67)48(72)59-36(13-8-9-19-53)47(71)61-38(24-33-26-56-28-58-33)49(73)64-44(30(3)4)51(75)62-37(22-32-15-17-34(66)18-16-32)46(70)57-27-43(68)65-20-10-14-41(65)50(74)63-40(52(76)77)23-31-11-6-5-7-12-31/h5-7,11-12,15-18,26,28-30,35-41,44,66H,8-10,13-14,19-25,27,53-5...
AUYMDMPGQOAQCO-VMQLPBICSA-N
CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
C52H75N13O12
null
null
(2S)-2-{[(2S)-1-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-carbamoylpropanamido]hexanamido]-3-(1H-imidazol-5-yl)propanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]acetyl}pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid
null
null
null
InChI=1S/C12H13NO3/c14-11-6-13(7-11)8-12(15)16-9-10-4-2-1-3-5-10/h1-5H,6-9H2
AUYMZXUNZQGUDZ-UHFFFAOYSA-N
C1C(=O)CN1CC(=O)OCC2=CC=CC=C2
C12H13NO3
C1C(=O)CN1CC(=O)OCC2=CC=CC=C2
benzyl 2-(3-oxoazetidin-1-yl)acetate
benzyl 2-(3-oxoazetidin-1-yl)acetate
null
null
null
InChI=1S/C24H21Cl2F3O3/c25-15-5-6-18(26)16(13-15)14-4-7-20(32-24(27,28)29)17(12-14)21-19(30)8-11-23(22(21)31)9-2-1-3-10-23/h4-7,12-13,31H,1-3,8-11H2
AUYSHDRMOKZFAR-UHFFFAOYSA-N
OC1=C(C(=O)CCC11CCCCC1)C1=C(OC(F)(F)F)C=CC(=C1)C1=C(Cl)C=CC(Cl)=C1
C24H21Cl2F3O3
null
null
2-[2',5'-dichloro-4-(trifluoromethoxy)-[1,1'-biphenyl]-3-yl]-1-hydroxyspiro[5.5]undec-1-en-3-one
null
null
null
InChI=1S/C18H16FN5O3S/c1-28(26,27)14-7-3-2-6-13(14)22-18(25)15-11(9-24-10-21-23-17(15)24)16-12(19)5-4-8-20-16/h2-8,10-11,15H,9H2,1H3,(H,22,25)
AUYUIUAKTIFFIC-UHFFFAOYSA-N
C[S](=O)(=O)C1=C(NC(=O)C2C(CN3C=NN=C23)C2=C(F)C=CC=N2)C=CC=C1
C18H16FN5O3S
null
null
6-(3-fluoropyridin-2-yl)-N-(2-methanesulfonylphenyl)-5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxamide
null
null
null
InChI=1S/C22H24O5/c1-14(10-11-23)19-12-17-7-4-15(2)21(20(17)22(24)27-19)26-13-16-5-8-18(25-3)9-6-16/h4-9,11,14,19H,10,12-13H2,1-3H3/t14-,19+/m0/s1
AUYVSXLCJOOEFX-IFXJQAMLSA-N
[H][C@@]1(CC2=CC=C(C)C(OCC3=CC=C(OC)C=C3)=C2C(=O)O1)[C@@H](C)CC=O
C22H24O5
null
null
(3S)-3-[(3R)-8-[(4-methoxyphenyl)methoxy]-7-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]butanal
null
null
null
InChI=1S/C22H24N6O3S/c1-12-8-7-9-18(28-22(29)27(6)25-26-28)17(12)11-30-20-13(2)10-19(14(3)24-20)31-21-15(4)23-16(5)32-21/h7-10H,11H2,1-6H3
AUYZFEOYHPSPGV-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(OC3=C(C)N=C(C)S3)C(C)=N2)C(C)=CC=C1
C22H24N6O3S
null
null
1-{2-[({5-[(2,4-dimethyl-1,3-thiazol-5-yl)oxy]-3,6-dimethylpyridin-2-yl}oxy)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H30BrNO4/c1-20(2,3)26-19(24)13-15-22(18(23)12-8-5-9-14-21)25-16-17-10-6-4-7-11-17/h4,6-7,10-11H,5,8-9,12-16H2,1-3H3
AUZAGPIFUVGHHE-UHFFFAOYSA-N
CC(C)(C)OC(=O)CCN(C(=O)CCCCCBr)OCC1=CC=CC=C1
C20H30BrNO4
CC(C)(C)OC(=O)CCN(C(=O)CCCCCBr)OCC1=CC=CC=C1
tert-butyl 3-[6-bromohexanoyl(phenylmethoxy)amino]propanoate
tert-butyl 3-[N-(benzyloxy)-6-bromohexanamido]propanoate
{"alternativeParents":["CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0000278","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001025"],"directParent":"CHEMONTID:0002279","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic co...
{"jp":2}
null
InChI=1S/C49H31N7/c50-32-33-29-42(34-21-25-40(26-22-34)48-51-44(36-13-5-1-6-14-36)46(53-55-48)38-17-9-3-10-18-38)31-43(30-33)35-23-27-41(28-24-35)49-52-45(37-15-7-2-8-16-37)47(54-56-49)39-19-11-4-12-20-39/h1-31H
AUZCFYMLNHMBGI-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=C(N=NC(=N2)C3=CC=C(C=C3)C4=CC(=CC(=C4)C#N)C5=CC=C(C=C5)C6=NC(=C(N=N6)C7=CC=CC=C7)C8=CC=CC=C8)C9=CC=CC=C9
C49H31N7
C1=CC=C(C=C1)C2=C(N=NC(=N2)C3=CC=C(C=C3)C4=CC(=CC(=C4)C#N)C5=CC=C(C=C5)C6=NC(=C(N=N6)C7=CC=CC=C7)C8=CC=CC=C8)C9=CC=CC=C9
3,5-bis[4-(5,6-diphenyl-1,2,4-triazin-3-yl)phenyl]benzonitrile
4'-(5,6-diphenyl-1,2,4-triazin-3-yl)-5-[4-(5,6-diphenyl-1,2,4-triazin-3-yl)phenyl]-[1,1'-biphenyl]-3-carbonitrile
null
null
null
InChI=1S/C19H16Br2F3N5O2/c1-10(25-15(30)12-5-3-4-6-13(12)19(22,23)24)9-11-7-8-14(16(26-11)31-2)29-18(21)27-17(20)28-29/h3-8,10H,9H2,1-2H3,(H,25,30)
AUZNFNVZUUUHNO-UHFFFAOYSA-N
COC1=C(C=CC(CC(C)NC(=O)C2=C(C=CC=C2)C(F)(F)F)=N1)N1N=C(Br)N=C1Br
C19H16Br2F3N5O2
null
null
N-{1-[5-(3,5-dibromo-1H-1,2,4-triazol-1-yl)-6-methoxypyridin-2-yl]propan-2-yl}-2-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C29H46O4/c1-18(2)7-6-8-19(3)20-9-10-21-25-22(11-12-27(20,21)4)28(5)13-14-29(32-15-16-33-29)26(31)23(28)17-24(25)30/h18-23,25H,6-17H2,1-5H3/t19-,20-,21+,22+,23+,25+,27-,28-/m1/s1
AUZOHLCFKXWGMJ-XMYPAHPVSA-N
[H][C@@]1(CC[C@@]2([H])[C@]3([H])C(=O)C[C@@]4([H])C(=O)C5(CC[C@]4(C)[C@@]3([H])CC[C@]12C)OCCO5)[C@H](C)CCCC(C)C
C29H46O4
[H]C1(CCC2([H])C3([H])C(=O)CC4([H])C(=O)C5(CCC4(C)C3([H])CCC12C)OCCO5)C(C)CCCC(C)C
null
(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-hexadecahydrospiro[cyclopenta[a]phenanthrene-7,2'-[1,3]dioxolane]-4,6-dione
null
null
null
InChI=1S/C52H32O/c1-2-15-34(16-3-1)39-30-29-35-18-5-7-21-38(35)50(39)51-44-25-10-8-23-42(44)49(43-24-9-11-26-45(43)51)36-31-46(40-27-14-19-33-17-4-6-20-37(33)40)52-47(32-36)41-22-12-13-28-48(41)53-52/h1-32H/i4D,5D,6D,7D,8D,9D,10D,11D,14D,17D,18D,19D,20D,21D,23D,24D,25D,26D,27D,29D,30D
AUZPIYKBYMIQQW-YRIRRPLTSA-N
[2H]C1=C([2H])C2=C(C([2H])=C1[2H])C(=C([2H])C([2H])=C2[2H])C1=C2OC3=CC=CC=C3C2=CC(=C1)C1=C2C([2H])=C([2H])C([2H])=C([2H])C2=C(C2=C1C([2H])=C([2H])C([2H])=C2[2H])C1=C(C([2H])=C([2H])C2=C1C([2H])=C([2H])C([2H])=C2[2H])C1=CC=CC=C1
C52H32O
[2H]C1=C([2H])C2=C(C([2H])=C1[2H])C(=C([2H])C([2H])=C2[2H])C1=C2OC3=CC=CC=C3C2=CC(=C1)C1=C2C([2H])=C([2H])C([2H])=C([2H])C2=C(C2=C1C([2H])=C([2H])C([2H])=C2[2H])C1=C(C([2H])=C([2H])C2=C1C([2H])=C([2H])C([2H])=C2[2H])C1=CC=CC=C1
null
6-[(2,3,4,5,6,7,8-²H₇)naphthalen-1-yl]-4-{10-[2-phenyl(3,4,5,6,7,8-²H₆)naphthalen-1-yl](1,2,3,4,5,6,7,8-²H₈)anthracen-9-yl}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
null
null
null
InChI=1S/C14H17NO/c1-10(2)15-11(3)13(9-14(15)16)12-7-5-4-6-8-12/h4-11H,1-3H3
AUZQTGHMLXKCAU-UHFFFAOYSA-N
CC(C)N1C(C)C(=CC1=O)C1=CC=CC=C1
C14H17NO
null
null
5-methyl-4-phenyl-1-(propan-2-yl)-2,5-dihydro-1H-pyrrol-2-one
null
null
null
InChI=1S/C29H18Cl2F5N5O4/c1-13-2-4-14(5-3-13)21-20(30)24(43)39(21)26-28(27(45)40(38-26)23(42)18-12-16(32)8-11-19(18)33)22(31)25(44)41(28)37-17-9-6-15(7-10-17)29(34,35)36/h2-12,20-22,37H,1H3
AUZVLSRXKZPRAK-UHFFFAOYSA-N
CC1=CC=C(C=C1)C1C(Cl)C(=O)N1C1=NN(C(=O)C2=C(F)C=CC(F)=C2)C(=O)C11C(Cl)C(=O)N1NC1=CC=C(C=C1)C(F)(F)F
C29H18Cl2F5N5O4
null
null
3-chloro-8-[3-chloro-2-(4-methylphenyl)-4-oxoazetidin-1-yl]-6-(2,5-difluorobenzoyl)-1-{[4-(trifluoromethyl)phenyl]amino}-1,6,7-triazaspiro[3.4]oct-7-ene-2,5-dione
null
null
null
InChI=1S/C17H12ClF3N4O2/c18-4-5-26-10-12(7-23)15-11(6-22)2-1-3-14(15)27-16-24-8-13(9-25-16)17(19,20)21/h1-3,8-9,12H,4-5,10H2
AUZXEBVCOJWISA-UHFFFAOYSA-N
FC(F)(F)C1=CN=C(OC2=C(C(COCCCl)C#N)C(=CC=C2)C#N)N=C1
C17H12ClF3N4O2
null
null
2-[2-(2-chloroethoxy)-1-cyanoethyl]-3-{[5-(trifluoromethyl)pyrimidin-2-yl]oxy}benzonitrile
null
null
null
InChI=1S/C18H15ClF3N5O5S2/c1-3-33(29,30)16-15(24-13-6-11(19)4-5-25(13)16)27-10(2)14-23-7-12(8-26(14)17(27)28)34(31,32)9-18(20,21)22/h4-8H,3,9H2,1-2H3
AVADYVRRRJNKTI-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(Cl)C=CN12)N1C(C)=C2N=CC(=CN2C1=O)[S](=O)(=O)CC(F)(F)F
C18H15ClF3N5O5S2
null
null
7-[7-chloro-3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl]-8-methyl-3-(2,2,2-trifluoroethanesulfonyl)-6H,7H-imidazo[1,5-a]pyrimidin-6-one
null
null
null
InChI=1S/C32H39N5O5/c1-19-14-23(38)15-20(2)25(19)17-26(33)31(41)36(3)18-29(39)35-27(32(42)37-13-7-12-28(37)30(34)40)16-22-10-6-9-21-8-4-5-11-24(21)22/h4-6,8-11,14-15,26-28,38H,7,12-13,16-18,33H2,1-3H3,(H2,34,40)(H,35,39)/t26-,27+,28-/m0/s1
AVAJWTQIDLJSIL-IARZGTGTSA-N
CN(CC(=O)N[C@H](CC1=CC=CC2=C1C=CC=C2)C(=O)N1CCC[C@H]1C(N)=O)C(=O)[C@@H](N)CC1=C(C)C=C(O)C=C1C
C32H39N5O5
null
null
(2S)-1-[(2R)-2-{2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-methylpropanamido]acetamido}-3-(naphthalen-1-yl)propanoyl]pyrrolidine-2-carboxamide
null
null
null
InChI=1S/C21H16N6O/c1-14-11-23-21(24-12-14)28-18-9-8-17(15-6-4-3-5-7-15)26-19(18)20-16(10-22)13-25-27(20)2/h3-9,11-13H,1-2H3
AVAKBMVHINLATJ-UHFFFAOYSA-N
CN1N=CC(C#N)=C1C1=C(OC2=NC=C(C)C=N2)C=CC(=N1)C1=CC=CC=C1
C21H16N6O
CN1N=CC(C#N)=C1C1=C(OC2=NC=C(C)C=N2)C=CC(=N1)C1=CC=CC=C1
null
1-methyl-5-{3-[(5-methylpyrimidin-2-yl)oxy]-6-phenylpyridin-2-yl}-1H-pyrazole-4-carbonitrile
null
null
null
InChI=1S/C26H28ClF2N5/c1-25(2,3)13-7-8-18-9-11-20(21(27)14-18)24(26(4,5)34-17-30-16-31-34)32-33(6)23-12-10-19(28)15-22(23)29/h9-12,14-17H,13H2,1-6H3
AVANKUUZVXFSJC-UHFFFAOYSA-N
CN(N=C(C1=C(Cl)C=C(C=C1)C#CCC(C)(C)C)C(C)(C)N1C=NC=N1)C1=C(F)C=C(F)C=C1
C26H28ClF2N5
null
null
1-{1-[2-chloro-4-(4,4-dimethylpent-1-yn-1-yl)phenyl]-1-[2-(2,4-difluorophenyl)-2-methylhydrazin-1-ylidene]-2-methylpropan-2-yl}-1H-1,2,4-triazole
null
null
null
InChI=1S/C14H14N2O.ClH/c1-10-6-8-15-14-13(10)7-9-16(14)11-2-4-12(17)5-3-11;/h2-6,8,17H,7,9H2,1H3;1H
AVAPIUJXEJCBLF-UHFFFAOYSA-N
Cl.CC1=C2CCN(C2=NC=C1)C1=CC=C(O)C=C1
C14H15ClN2O
null
null
4-{4-methyl-1H,2H,3H-pyrrolo[2,3-b]pyridin-1-yl}phenol hydrochloride
null
null
null
InChI=1S/C25H38O6/c1-6-19(3)16-14-12-10-8-9-11-13-15-17-20(26)22(24(28)29-7-2)23(27)21-18-30-25(4,5)31-21/h6,14-17,21-22H,7-13,18H2,1-5H3
AVAVTKGEUKVFGS-UHFFFAOYSA-N
CCOC(=O)C(C(=O)C=CCCCCCCC=CC(C)=CC)C(=O)C1COC(C)(C)O1
C25H38O6
null
null
ethyl 2-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)-14-methyl-3-oxohexadeca-4,12,14-trienoate
null
null
null
InChI=1S/C26H33ClN2O6/c1-16(2)28-25(30)18-8-9-19(17(3)11-18)22-7-6-10-29(22)26(31)20-12-21(27)24(35-15-33-5)13-23(20)34-14-32-4/h8-9,11-13,16,22H,6-7,10,14-15H2,1-5H3,(H,28,30)
AVAXGEUQYVIMIE-UHFFFAOYSA-N
COCOC1=CC(OCOC)=C(C=C1Cl)C(=O)N1CCCC1C1=C(C)C=C(C=C1)C(=O)NC(C)C
C26H33ClN2O6
COCOC1=CC(OCOC)=C(C=C1Cl)C(=O)N1CCCC1C1=C(C)C=C(C=C1)C(=O)NC(C)C
null
4-{1-[5-chloro-2,4-bis(methoxymethoxy)benzoyl]pyrrolidin-2-yl}-3-methyl-N-(propan-2-yl)benzamide
null
null
null
InChI=1S/C21H15Cl3N6O7S/c22-15-8-13(9-16(23)26-15)36-21(32)37-17(18(31)35-12-4-2-1-3-5-12)29-7-6-28(20(29)27-30(33)34)11-14-10-25-19(24)38-14/h1-5,8-10,17H,6-7,11H2/b27-20+
AVAXWCGBKNKQOJ-NHFJDJAPSA-N
ClC1=NC=C(CN2CCN(C(OC(=O)OC3=CC(Cl)=NC(Cl)=C3)C(=O)OC3=CC=CC=C3)\C2=N\[N](=O)=O)S1
C21H15Cl3N6O7S
null
null
phenyl 2-[(2E)-3-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(nitroimino)imidazolidin-1-yl]-2-({[(2,6-dichloropyridin-4-yl)oxy]carbonyl}oxy)acetate
null
null
null
InChI=1S/C22H25ClN2O4/c1-5-11-29-24-9-7-22(8-10-24)20(26)19(21(27)25(22)14-28-4)18-16(6-2)12-15(3)13-17(18)23/h2,5,12-13,26H,1,7-11,14H2,3-4H3
AVBAIUJWMSTHBU-UHFFFAOYSA-N
COCN1C(=O)C(=C(O)C11CCN(CC1)OCC=C)C1=C(C=C(C)C=C1Cl)C#C
C22H25ClN2O4
null
null
3-(2-chloro-6-ethynyl-4-methylphenyl)-4-hydroxy-1-(methoxymethyl)-8-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]dec-3-en-2-one
null
null
null
InChI=1S/C23H40B2O4Si/c1-20(2)21(3,4)27-24(26-20)16-19(25-28-22(5,6)23(7,8)29-25)17-12-14-18(15-13-17)30(9,10)11/h12-15,19H,16H2,1-11H3
AVBAXHGLSZWONE-UHFFFAOYSA-N
CC1(C)OB(CC(B2OC(C)(C)C(C)(C)O2)C2=CC=C(C=C2)[Si](C)(C)C)OC1(C)C
C23H40B2O4Si
CC1(C)OB(CC(B2OC(C)(C)C(C)(C)O2)C2=CC=C(C=C2)[Si](C)(C)C)OC1(C)C
null
{4-[1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]phenyl}trimethylsilane
null
null
null