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090

090
Name:	N-(2,3-DIHYDRO-7,8-DIMETHOXYIMIDAZO[1,2-C] QUINAZOLIN-5-YL)NICOTINAMIDE
Formula:	C18 H16 N5 O3
SMILES:	O=C(c1cccnc1)Nc3nc2c(OC)c(OC)ccc2c4[n+]3ccn4
InChi:	InChI=1S/C18H15N5O3/c1-25-13-6-5-12-14(15(13)26-2)21-18(23-9-8-20-16(12)23)22-17(24)11-4-3-7-19-10-11/h3-10H,1-2H3,(H,20,21,22,24)/p+1
Synonyms:	N-(7,8-DIMETHOXY-1,8-DIHYDROIMIDAZO[1,2-C]QUINAZOLIN-5-YL)NICOTINAMIDE
Definition date:	2006-10-19
Last modified:	2020-05-26
Identifier:	7,8-dimethoxy-5-[(pyridin-3-ylcarbonyl)amino]-1H-imidazo[1,2-c]quinazolin-4-ium

2Y5

2Y5
Name:	(2R)-1-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Formula:	C47 H84 O16 P2
SMILES:	O=C(OCC(OC(=O)CCCC=C/CC=C/CC=C/CC=C/CCCCC)COP(=O)(O)OC1C(O)C(O)C(OP(=O)(O)O)C(O)C1O)CCCCCCCCCCCCCCCCC
InChi:	InChI=1S/C47H84O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)46(43(51)45(47)53)62-64(54,55)56/h11,13,17,19,22,24,28,30,39,42-47,50-53H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b13-11-,19-17-,24-22-,30-28-/t39-,42-,43+,44-,45-,46+,47+/m1/s1
Synonyms:	Phosphatidylinositol-4-phosphate
Definition date:	2014-05-12
Last modified:	2020-05-26
Release date:	2015-07-29
Identifier:	(2R)-1-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

37T

37T
Name:	THEOBROMINE
Formula:	C7 H8 N4 O2
SMILES:	O=C2N(c1ncn(c1C(=O)N2)C)C
InChi:	InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
Synonyms:	3,7-DIMETHYLXANTHINE
Definition date:	2007-03-02
Last modified:	2020-05-26
Identifier:	3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione

AFE

AFE
Name:	5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside
Formula:	C21 H20 O10
SMILES:	O=C2C(OC1OC(C(O)C(O)C1O)C)=C(Oc3cc(O)cc(O)c23)c4ccc(O)cc4
InChi:	InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1
Synonyms:	afzelin
Definition date:	2012-04-19
Last modified:	2020-05-26
Release date:	2012-08-31
Identifier:	5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside

AHD

AHD
Name:	4-AMINO-1-HYDROXYBUTANE-1,1-DIYLDIPHOSPHONATE
Formula:	C4 H9 N O7 P2
SMILES:	[O-]P([O-])(=O)C(O)(CCCN)P(=O)([O-])[O-]
InChi:	InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)/p-4
Synonyms:	ALENDRONATE
Definition date:	2005-01-11
Last modified:	2020-05-26
Identifier:	(4-amino-1-hydroxybutane-1,1-diyl)bis(phosphonate)

AIN

AIN
Name:	2-(ACETYLOXY)BENZOIC ACID
Formula:	C9 H8 O4
SMILES:	O=C(Oc1ccccc1C(=O)O)C
InChi:	InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
Synonyms:	ACETYLSALICYLIC ACID
Definition date:	2004-04-08
Last modified:	2020-05-26
Identifier:	2-(acetyloxy)benzoic acid

AM2

AM2
Name:	APRAMYCIN
Formula:	C21 H41 N5 O11
SMILES:	O3C(OC1OC(CO)C(N)C(O)C1O)C(NC)C(O)C4OC(OC2C(N)CC(N)C(O)C2O)C(N)CC34
InChi:	InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20-,21-/m1/s1
Synonyms:	NEBRAMYCIN II
Definition date:	2005-02-17
Last modified:	2020-05-26
Identifier:	(2R,3R,4S,5S,6S)-5-amino-2-{[(2R,3S,4R,4aR,6S,7R,8aS)-7-amino-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-4-hydroxy-3-(methylamino)octahydropyrano[3,2-b]pyran-2-yl]oxy}-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4-diol (non-preferred name)

2J8

2J8
Name:	(4S,11S,18S)-4,11,18-tri(propan-2-yl)-6,13,20-triselena-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12,15~]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
Formula:	C24 H30 N6 O3 Se3
SMILES:	O=C3NC(c1[se]cc(n1)C(=O)NC(c4nc(C(=O)NC(c2[se]cc3n2)C(C)C)c[se]4)C(C)C)C(C)C
InChi:	InChI=1S/C24H30N6O3Se3/c1-10(2)16-22-25-14(7-34-22)20(32)29-18(12(5)6)24-27-15(9-36-24)21(33)30-17(11(3)4)23-26-13(8-35-23)19(31)28-16/h7-12,16-18H,1-6H3,(H,28,31)(H,29,32)(H,30,33)/t16-,17-,18-/m0/s1
Synonyms:	cyclic-tris-(S)-valineselenazole
Definition date:	2013-10-25
Last modified:	2020-05-26
Release date:	2013-11-13
Identifier:	(4S,11S,18S)-4,11,18-tri(propan-2-yl)-6,13,20-triselena-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12,15~]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione

2JT

2JT
Name:	1,3-dihydroxypropan-2-yl octadecanoate
Formula:	C21 H42 O4
SMILES:	O=C(OC(CO)CO)CCCCCCCCCCCCCCCCC
InChi:	InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h20,22-23H,2-19H2,1H3
Synonyms:	2-Stearoylglycerol
Definition date:	2013-11-08
Last modified:	2020-05-26
Release date:	2014-04-23
Identifier:	1,3-dihydroxypropan-2-yl octadecanoate

2OH

2OH
Name:	4,4'-PROPANE-2,2-DIYLDIPHENOL
Formula:	C15 H16 O2
SMILES:	Oc1ccc(cc1)C(c2ccc(O)cc2)(C)C
InChi:	InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
Synonyms:	4,4'-ISOPROPYLIDENEDIPHENOL
Definition date:	2006-11-20
Last modified:	2020-05-26
Identifier:	4,4'-propane-2,2-diyldiphenol

2PM

2PM
Name:	N-[2-(BENZHYDRYLOXY)ETHYL]-N,N-DIMETHYLAMINE
Formula:	C17 H21 N O
SMILES:	O(CCN(C)C)C(c1ccccc1)c2ccccc2
InChi:	InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
Synonyms:	DIPHENHYDRAMINE
Definition date:	2005-08-30
Last modified:	2020-05-26
Identifier:	2-(diphenylmethoxy)-N,N-dimethylethanamine

3ZP

3ZP
Name:	2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-5-[(2S,4R,5S,6S)-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-3-oxidanyl-oxan-2-yl]oxy-16-ethyl-15-[[(2R,3R,4R,5S,6R)-3-methoxy-6-methyl-4,5-bis(oxidanyl)oxan-2-yl]oxymethyl]-5,9,13-trimethyl-4-oxidanyl-2,10-bis(oxidanylidene)-1-oxacyclohexadeca-11,13-dien-7-yl]ethanal
Formula:	C45 H75 N O17
SMILES:	O=C4C=CC(=CC(COC1OC(C(O)C(O)C1OC)C)C(OC(=O)CC(O)C(C)C(OC3OC(C)C(OC2OC(C)C(O)C(O)(C)C2)C(N(C)C)C3O)C(CC=O)CC4C)CC)C
InChi:	InChI=1S/C45H75NO17/c1-12-32-29(21-57-44-41(56-11)38(53)36(51)25(5)59-44)17-22(2)13-14-30(48)23(3)18-28(15-16-47)39(24(4)31(49)19-33(50)61-32)63-43-37(52)35(46(9)10)40(26(6)60-43)62-34-20-45(8,55)42(54)27(7)58-34/h13-14,16-17,23-29,31-32,34-44,49,51-55H,12,15,18-21H2,1-11H3/b14-13+,22-17+/t23-,24+,25-,26-,27+,28+,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43+,44-,45-/m1/s1
Synonyms:	Macrocin
Definition date:	2014-12-17
Last modified:	2020-05-26
Release date:	2015-03-11
Identifier:	[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-{[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-2-O-methyl-beta-D-allopyranoside

486

486
Name:	11-(4-DIMETHYLAMINO-PHENYL)-17-HYDROXY-13-METHYL-17-PROP-1-YNYL-1,2,6,7,8,11,12,13,14,15,16,17-DODEC AHYDRO-CYCLOPENTA[A]PHENANTHREN-3-ONE
Formula:	C29 H35 N O2
SMILES:	O=C5C=C4C(=C3C(c1ccc(N(C)C)cc1)CC2(C(CCC2(C#CC)O)C3CC4)C)CC5
InChi:	InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1
Synonyms:	RU-486
Definition date:	2002-12-27
Last modified:	2020-05-26
Identifier:	(11beta,17beta)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-prop-1-yn-1-ylestra-4,9-dien-3-one

4BW

4BW
Name:	2-amino-9-[(2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-9-(6-amino-9H-purin-9-yl)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecin-2-yl]-1,9-dihydro-6H-purin-6-one
Formula:	C20 H24 N10 O13 P2
SMILES:	O=C7NC(=Nc1c7ncn1C6OC5COP(=O)(O)OC4C(OC(n2c3ncnc(N)c3nc2)C4O)COP(=O)(OC5C6O)O)N
InChi:	InChI=1S/C20H24N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-10(31)12-6(40-18)1-38-45(36,37)43-13-7(2-39-44(34,35)42-12)41-19(11(13)32)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1
Synonyms:	3',3' cGAMP
Definition date:	2015-02-25
Last modified:	2020-05-26
Release date:	2015-04-15
Identifier:	2-amino-9-[(2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-9-(6-amino-9H-purin-9-yl)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecin-2-yl]-1,9-dihydro-6H-purin-6-one

4DI

4DI
Name:	4-(DIMETHYLAMINO)BUTYL IMIDOTHIOCARBAMATE
Formula:	C7 H17 N3 S
SMILES:	[N@H]=C(SCCCCN(C)C)N
InChi:	InChI=1S/C7H17N3S/c1-10(2)5-3-4-6-11-7(8)9/h3-6H2,1-2H3,(H3,8,9)
Synonyms:	SKF-91488
Definition date:	2005-09-01
Last modified:	2020-05-26
Identifier:	4-(dimethylamino)butyl imidothiocarbamate

4DY

4DY
Name:	(6E)-N-(4-hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide
Formula:	C18 H27 N O3
SMILES:	c1(CNC(CCCC[C@H]=CC(C)C)=O)cc(OC)c(cc1)O
InChi:	InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+
Synonyms:	Capsaicin
Definition date:	2015-04-30
Last modified:	2020-05-26
Release date:	2016-07-06
Identifier:	(6E)-N-(4-hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide

4MK

4MK
Name:	5-chloro-N~2~-[5-methyl-4-(piperidin-4-yl)-2-(propan-2-yloxy)phenyl]-N~4~-[2-(propan-2-ylsulfonyl)phenyl]pyrimidine-2,4-diamine
Formula:	C28 H36 Cl N5 O3 S
SMILES:	O=S(=O)(c1ccccc1Nc2nc(ncc2Cl)Nc3cc(c(cc3OC(C)C)C4CCNCC4)C)C(C)C
InChi:	InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
Synonyms:	Ceritinib
Definition date:	2013-09-16
Last modified:	2020-05-26
Release date:	2014-04-09
Identifier:	5-chloro-N~2~-[5-methyl-4-(piperidin-4-yl)-2-(propan-2-yloxy)phenyl]-N~4~-[2-(propan-2-ylsulfonyl)phenyl]pyrimidine-2,4-diamine

4MP

4MP
Name:	1-(4-METHOXYBENZOYL)-2-PYRROLIDINONE
Formula:	C12 H13 N O3
SMILES:	O=C2N(C(=O)c1ccc(OC)cc1)CCC2
InChi:	InChI=1S/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3
Synonyms:	ANIRACETAM
Definition date:	2005-08-15
Last modified:	2020-05-26
Identifier:	1-[(4-methoxyphenyl)carbonyl]pyrrolidin-2-one

53Q

53Q
Name:	Clomifene
Formula:	C26 H28 Cl N O
SMILES:	C(Oc1ccc(cc1)C(=C(/c2ccccc2)Cl)c3ccccc3)CN(CC)CC
InChi:	InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+
Synonyms:	1-[(E)-2-chloro-1,2-diphenylethenyl]-4-methoxybenzene
Definition date:	2015-07-22
Last modified:	2020-05-26
Release date:	2015-08-19
Identifier:	2-{4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy}-N,N-diethylethan-1-amine

55B

55B
Name:	4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenol
Formula:	C11 H14 O4
SMILES:	COc1cc(cc(c1O)OC)C=CCO
InChi:	InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+
Synonyms:	Sinapyl alcohol
Definition date:	2015-07-27
Last modified:	2020-05-26
Release date:	2015-09-16
Identifier:	4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenol

572

572
Name:	4-[2-(HYDROXYMETHYL)PYRIMIDIN-4-YL]-N,N-DIMETHYLPIPERAZINE-1-SULFONAMIDE
Formula:	C11 H19 N5 O3 S
SMILES:	O=S(=O)(N2CCN(c1nc(ncc1)CO)CC2)N(C)C
InChi:	InChI=1S/C11H19N5O3S/c1-14(2)20(18,19)16-7-5-15(6-8-16)11-3-4-12-10(9-17)13-11/h3-4,17H,5-9H2,1-2H3
Synonyms:	CP-166572
Definition date:	2003-09-15
Last modified:	2020-05-26
Identifier:	4-[2-(hydroxymethyl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-sulfonamide

5BX

5BX
Name:	(5S)-5-[(1R)-1-(1H-indol-3-yl)ethyl]-2-(methylamino)-1,3-oxazol-4(5H)-one
Formula:	C14 H15 N3 O2
SMILES:	CNC=1OC(C(N=1)=O)C(c2c3c(nc2)cccc3)C
InChi:	InChI=1S/C14H15N3O2/c1-8(12-13(18)17-14(15-2)19-12)10-7-16-11-6-4-3-5-9(10)11/h3-8,12,16H,1-2H3,(H,15,17,18)/t8-,12+/m1/s1
Synonyms:	Indolemycin
Definition date:	2015-09-03
Last modified:	2020-05-26
Release date:	2015-11-18
Identifier:	(5S)-5-[(1R)-1-(1H-indol-3-yl)ethyl]-2-(methylamino)-1,3-oxazol-4(5H)-one

Q5Z

Q5Z
Name:	4-methyl-3-(4-piperidin-4-ylphenyl)-5-(3,4,5-trimethoxyphenyl)pyridine
Formula:	C26 H30 N2 O3
SMILES:	COc1cc(cc(OC)c1OC)c2cncc(c2C)c3ccc(cc3)C4CCNCC4
InChi:	InChI=1S/C26H30N2O3/c1-17-22(20-7-5-18(6-8-20)19-9-11-27-12-10-19)15-28-16-23(17)21-13-24(29-2)26(31-4)25(14-21)30-3/h5-8,13-16,19,27H,9-12H2,1-4H3
Definition date:	2020-05-19
Last modified:	2020-05-22
Release date:	2020-05-27
Identifier:	4-methyl-3-(4-piperidin-4-ylphenyl)-5-(3,4,5-trimethoxyphenyl)pyridine

QLA

QLA
Name:	2-[(4-fluorophenyl)amino]-3-hydroxynaphthalene-1,4-dione
Formula:	C16 H10 F N O3
SMILES:	C1(c3c(C(C(=C1O)Nc2ccc(cc2)F)=O)cccc3)=O
InChi:	InChI=1S/C16H10FNO3/c17-9-5-7-10(8-6-9)18-13-14(19)11-3-1-2-4-12(11)15(20)16(13)21/h1-8,18,21H
Definition date:	2019-11-14
Last modified:	2020-05-22
Release date:	2020-05-27
Identifier:	2-[(4-fluorophenyl)amino]-3-hydroxynaphthalene-1,4-dione

R0J

R0J
Name:	3-{[5-chloro-1-(4,4,4-trifluorobutyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl}-1-cyclopropyl-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one
Formula:	C20 H18 Cl F3 N6 O
SMILES:	C(N3C(N(C1CC1)c2c3cncc2)=O)c5n(CCCC(F)(F)F)c4c(nc(Cl)cc4)n5
InChi:	InChI=1S/C20H18ClF3N6O/c21-16-5-4-14-18(26-16)27-17(28(14)9-1-7-20(22,23)24)11-29-15-10-25-8-6-13(15)30(19(29)31)12-2-3-12/h4-6,8,10,12H,1-3,7,9,11H2
Definition date:	2020-01-21
Last modified:	2020-05-22
Release date:	2020-05-27
Identifier:	3-{[5-chloro-1-(4,4,4-trifluorobutyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl}-1-cyclopropyl-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one

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245663

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