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OQR

OQR
Name:	{(2R)-7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl}methanol
Formula:	C14 H21 N3 O3
SMILES:	C2Cc1cc(CO)c(cc1NC2CNC(C)C)[N+]([O-])=O
InChi:	InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3/t12-/m1/s1
Synonyms:	oxamniquine
Definition date:	2015-06-11
Last modified:	2020-06-17
Release date:	2015-09-30
Identifier:	{(2R)-7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl}methanol

7AS

7AS
Name:	4-fluoro-N-{1-[(Z)-iminomethyl]cyclopropyl}-N~2~-{(1S)-2,2,2-trifluoro-1-[4'-(methylsulfonyl)[1,1'-biphenyl]-4-yl]ethyl }-L-leucinamide
Formula:	C25 H29 F4 N3 O3 S
SMILES:	c2cc(c1ccc(S(=O)(C)=O)cc1)ccc2C(NC(CC(C)(C)F)C(=O)NC3(CC3)[C@H]=N)C(F)(F)F
InChi:	InChI=1S/C25H29F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,15,20-21,30-31H,12-14H2,1-3H3,(H,32,33)/b30-15-/t20-,21-/m0/s1
Synonyms:	covalently linked Odanacatib
Definition date:	2016-09-26
Last modified:	2020-06-17
Release date:	2017-01-25
Identifier:	4-fluoro-N-{1-[(Z)-iminomethyl]cyclopropyl}-N~2~-{(1S)-2,2,2-trifluoro-1-[4'-(methylsulfonyl)[1,1'-biphenyl]-4-yl]ethyl}-L-leucinamide

7EP

7EP
Name:	(2R,4S)-2-[(1R)-1-{[(2,6-dimethoxyphenyl)carbonyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Formula:	C17 H22 N2 O6 S
SMILES:	O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)c2c(OC)cccc2OC
InChi:	InChI=1S/C17H22N2O6S/c1-17(2)13(16(22)23)19-15(26-17)9(8-20)18-14(21)12-10(24-3)6-5-7-11(12)25-4/h5-9,13,15,19H,1-4H3,(H,18,21)(H,22,23)/t9-,13+,15-/m1/s1
Synonyms:	methicillin, bound form
Definition date:	2010-06-28
Last modified:	2020-06-17
Identifier:	(2R,4S)-2-{(1R)-1-[(2,6-dimethoxybenzoyl)amino]-2-oxoethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

7JG

7JG
Name:	5,6-bis(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one
Formula:	C20 H12 F2 N2 O2
SMILES:	Oc1cc(c2ccc(F)cc2)c(c3ccc(F)cc3)c4C(=O)NC=Nc14
InChi:	InChI=1S/C20H12F2N2O2/c21-13-5-1-11(2-6-13)15-9-16(25)19-18(20(26)24-10-23-19)17(15)12-3-7-14(22)8-4-12/h1-10,25H,(H,23,24,26)
Synonyms:	5,6-bis(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one
Definition date:	2016-11-02
Last modified:	2020-06-17
Release date:	2017-11-22
Identifier:	5,6-bis(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one

7JJ

7JJ
Name:	5-chloranyl-6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one
Formula:	C14 H8 Cl F N2 O2
SMILES:	Oc1cc(c(Cl)c2C(=O)NC=Nc12)c3ccc(F)cc3
InChi:	InChI=1S/C14H8ClFN2O2/c15-12-9(7-1-3-8(16)4-2-7)5-10(19)13-11(12)14(20)18-6-17-13/h1-6,19H,(H,17,18,20)
Synonyms:	5-chloro-6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one
Definition date:	2016-11-02
Last modified:	2020-06-17
Release date:	2017-11-22
Identifier:	5-chloranyl-6-(4-fluorophenyl)-8-oxidanyl-3~{H}-quinazolin-4-one

7JK

7JK
Name:	6-[3-methyl-5-(4-methylpiperazin-1-yl)carbonyl-thiophen-2-yl]-8-oxidanyl-3~{H}-quinazolin-4-one
Formula:	C19 H20 N4 O3 S
SMILES:	CN1CCN(CC1)C(=O)c2sc(c(C)c2)c3cc(O)c4N=CNC(=O)c4c3
InChi:	InChI=1S/C19H20N4O3S/c1-11-7-15(19(26)23-5-3-22(2)4-6-23)27-17(11)12-8-13-16(14(24)9-12)20-10-21-18(13)25/h7-10,24H,3-6H2,1-2H3,(H,20,21,25)
Synonyms:	8-hydroxy-6-[3-methyl-5-(4-methylpiperazine-1-carbonyl)thiophen-2-yl]-3H-quinazolin-4-one
Definition date:	2016-11-02
Last modified:	2020-06-17
Release date:	2017-11-22
Identifier:	6-[3-methyl-5-(4-methylpiperazin-1-yl)carbonyl-thiophen-2-yl]-8-oxidanyl-3~{H}-quinazolin-4-one

7JL

7JL
Name:	6-bromanyl-8-oxidanyl-3~{H}-quinazolin-4-one
Formula:	C8 H5 Br N2 O2
SMILES:	Oc1cc(Br)cc2C(=O)NC=Nc12
InChi:	InChI=1S/C8H5BrN2O2/c9-4-1-5-7(6(12)2-4)10-3-11-8(5)13/h1-3,12H,(H,10,11,13)
Synonyms:	6-bromo-8-hydroxy-3H-quinazolin-4-one
Definition date:	2016-11-02
Last modified:	2020-06-17
Release date:	2017-11-22
Identifier:	6-bromanyl-8-oxidanyl-3~{H}-quinazolin-4-one

7JP

7JP
Name:	6-(4-fluorophenyl)-8-oxidanyl-3-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)quinazolin-4-one
Formula:	C26 H23 F N4 O2
SMILES:	Oc1cc(cc2C(=O)N(CCCCCn3ccc4cnccc34)C=Nc12)c5ccc(F)cc5
InChi:	InChI=1S/C26H23FN4O2/c27-21-6-4-18(5-7-21)20-14-22-25(24(32)15-20)29-17-31(26(22)33)12-3-1-2-11-30-13-9-19-16-28-10-8-23(19)30/h4-10,13-17,32H,1-3,11-12H2
Synonyms:	6-(4-fluorophenyl)-8-hydroxy-3-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)quinazolin-4-one
Definition date:	2016-11-02
Last modified:	2020-06-17
Release date:	2017-11-22
Identifier:	6-(4-fluorophenyl)-8-oxidanyl-3-(5-pyrrolo[3,2-c]pyridin-1-ylpentyl)quinazolin-4-one

P42

P42
Name:	(2S)-2-{[(1R)-1-hydroxyhexadecyl]oxy}-3-{[(1R)-1-hydroxyoctadecyl]oxy}propyl 2-(trimethylammonio)ethyl phosphate
Formula:	C42 H88 N O8 P
SMILES:	[O-]P(=O)(OCC[N+](C)(C)C)OCC(OC(O)CCCCCCCCCCCCCCC)COC(O)CCCCCCCCCCCCCCCCC
InChi:	InChI=1S/C42H88NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h40-42,44-45H,6-39H2,1-5H3/t40-,41+,42+/m0/s1
Synonyms:	1-Stearoyl-2-Palmitoyl-sn-Glycero-3-Phosphocholine
Definition date:	2008-11-25
Last modified:	2020-06-17
Identifier:	(2S)-2-{[(1R)-1-hydroxyhexadecyl]oxy}-3-{[(1R)-1-hydroxyoctadecyl]oxy}propyl 2-(trimethylammonio)ethyl phosphate

AI3

AI3
Name:	2,3-DIMETHOXY-12H-[1,3]DIOXOLO[5,6]INDENO[1,2-C]ISOQUINOLIN-6-IUM
Formula:	C19 H16 N O4
SMILES:	O1c2c(OC1)cc5c(c2)c3c(c4c(c[nH+]3)cc(OC)c(OC)c4)C5
InChi:	InChI=1S/C19H15NO4/c1-21-15-5-11-8-20-19-13-7-18-17(23-9-24-18)4-10(13)3-14(19)12(11)6-16(15)22-2/h4-8H,3,9H2,1-2H3/p+1
Synonyms:	AI-III-52
Definition date:	2004-10-06
Last modified:	2020-06-17
Identifier:	2,3-dimethoxy-12H-[1,3]dioxolo[5,6]indeno[1,2-c]isoquinolin-6-ium

AIC

AIC
Name:	(2S,5R,6R)-6-{[(2R)-2-AMINO-2-PHENYLETHANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID
Formula:	C16 H19 N3 O4 S
SMILES:	O=C(O)C2N3C(=O)C(NC(=O)C(c1ccccc1)N)C3SC2(C)C
InChi:	InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
Synonyms:	AMPICILLIN
Definition date:	2001-02-17
Last modified:	2020-06-17
Identifier:	(2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

AIX

AIX
Name:	(2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Formula:	C16 H21 N3 O4 S
SMILES:	O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)N
InChi:	InChI=1S/C16H21N3O4S/c1-16(2)12(15(22)23)19-14(24-16)10(8-20)18-13(21)11(17)9-6-4-3-5-7-9/h3-8,10-12,14,19H,17H2,1-2H3,(H,18,21)(H,22,23)/t10-,11-,12+,14-/m1/s1
Synonyms:	AMPICILLIN (open form)
Definition date:	2009-07-02
Last modified:	2020-06-17
Identifier:	(2R,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

00J

00J
Name:	N,2-DIMETHYL-6-{[7-(2-MORPHOLIN-4-YLETHOXY)QUINOLIN-4-YL]OXY}-1-BENZOFURAN-3-CARBOXAMIDE
Formula:	C26 H27 N3 O5
SMILES:	O=C(NC)c4c5ccc(Oc3ccnc2cc(OCCN1CCOCC1)ccc23)cc5oc4C
InChi:	InChI=1S/C26H27N3O5/c1-17-25(26(30)27-2)21-6-4-19(16-24(21)33-17)34-23-7-8-28-22-15-18(3-5-20(22)23)32-14-11-29-9-12-31-13-10-29/h3-8,15-16H,9-14H2,1-2H3,(H,27,30)
Synonyms:	PF-00337210
Definition date:	2010-06-30
Last modified:	2020-06-17
Identifier:	N,2-dimethyl-6-{[7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxy}-1-benzofuran-3-carboxamide

00Q

00Q
Name:	D-phenylalanyl-N-{(1S)-1-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]-4-carbamimidamidobutyl}-L-prolinamide
Formula:	C27 H35 N7 O3 S
SMILES:	O=C(N1CCCC1C(=O)NC(CCCNC(=[N@H])N)C(O)c2nc3ccccc3s2)C(N)Cc4ccccc4
InChi:	InChI=1S/C27H35N7O3S/c28-18(16-17-8-2-1-3-9-17)26(37)34-15-7-12-21(34)24(36)32-20(11-6-14-31-27(29)30)23(35)25-33-19-10-4-5-13-22(19)38-25/h1-5,8-10,13,18,20-21,23,35H,6-7,11-12,14-16,28H2,(H,32,36)(H4,29,30,31)/t18-,20+,21+,23+/m1/s1
Synonyms:	RWJ-30353
Definition date:	2010-10-28
Last modified:	2020-06-17
Identifier:	D-phenylalanyl-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-hydroxypentan-2-yl]-L-prolinamide

033

033
Name:	N-({4'-[(1-BENZOFURAN-2-YLCARBONYL)AMINO]-1,1'-BIPHENYL-4-YL}SULFONYL)-L-VALINE
Formula:	C26 H24 N2 O6 S
SMILES:	O=C(O)C(NS(=O)(=O)c1ccc(cc1)c2ccc(cc2)NC(=O)c4oc3ccccc3c4)C(C)C
InChi:	InChI=1S/C26H24N2O6S/c1-16(2)24(26(30)31)28-35(32,33)21-13-9-18(10-14-21)17-7-11-20(12-8-17)27-25(29)23-15-19-5-3-4-6-22(19)34-23/h3-16,24,28H,1-2H3,(H,27,29)(H,30,31)/t24-/m0/s1
Synonyms:	WAY033
Definition date:	2005-06-10
Last modified:	2020-06-17
Identifier:	N-({4'-[(1-benzofuran-2-ylcarbonyl)amino]biphenyl-4-yl}sulfonyl)-L-valine

APV

APV
Name:	6-(5-AMINO-5-CARBOXY-PENTANOYLAMINO)-3-HYDROXYMETHYL-7-OXO-4-THIA-1-AZA-BICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID
Formula:	C13 H19 N3 O7 S
SMILES:	O=C2N1C(C(=O)O)C(SC1C2NC(=O)CCCC(C(=O)O)N)CO
InChi:	InChI=1S/C13H19N3O7S/c14-5(12(20)21)2-1-3-7(18)15-8-10(19)16-9(13(22)23)6(4-17)24-11(8)16/h5-6,8-9,11,17H,1-4,14H2,(H,15,18)(H,20,21)(H,22,23)/t5-,6+,8+,9+,11+/m0/s1
Synonyms:	ALPHA-HYDROXYMETHYL-BETA-DEMETHYL-ISOPENICILLIN N
Definition date:	2003-02-19
Last modified:	2020-06-17
Identifier:	(2S,3S,5R,6R)-6-{[(5S)-5-amino-5-carboxypentanoyl]amino}-3-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

AQ4

AQ4
Name:	[6,7-BIS(2-METHOXY-ETHOXY)QUINAZOLINE-4-YL]-(3-ETHYNYLPHENYL)AMINE
Formula:	C22 H23 N3 O4
SMILES:	n2c1c(cc(OCCOC)c(OCCOC)c1)c(nc2)Nc3cc(C#C)ccc3
InChi:	InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
Synonyms:	ERLOTINIB
Definition date:	2002-06-26
Last modified:	2020-06-17
Identifier:	N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine

074

074
Name:	[PROPYLAMINO-3-HYDROXY-BUTAN-1,4-DIONYL]-ISOLEUCYL-PROLINE
Formula:	C18 H31 N3 O6
SMILES:	O=C(N1C(C(=O)O)CCC1)C(NC(=O)CC(O)C(=O)NCCC)C(C)CC
InChi:	InChI=1S/C18H31N3O6/c1-4-8-19-16(24)13(22)10-14(23)20-15(11(3)5-2)17(25)21-9-6-7-12(21)18(26)27/h11-13,15,22H,4-10H2,1-3H3,(H,19,24)(H,20,23)(H,26,27)/t11-,12-,13-,15-/m0/s1
Synonyms:	CA-074
Definition date:	1999-07-12
Last modified:	2020-06-17
Identifier:	N-[(3S)-3-hydroxy-4-oxo-4-(propylamino)butanoyl]-L-isoleucyl-L-proline

075

075
Name:	(4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-3-(methyl sulfonyl)-L-alanyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Formula:	C40 H45 N5 O9 S2
SMILES:	O=C(NC2c1ccccc1CC2O)C6N(C(=O)C(O)C(NC(=O)C(NC(=O)COc4c3ccncc3ccc4)CS(=O)(=O)C)Cc5ccccc5)CSC6(C)C
InChi:	InChI=1S/C40H45N5O9S2/c1-40(2)36(38(50)44-34-28-14-8-7-12-25(28)19-31(34)46)45(23-55-40)39(51)35(48)29(18-24-10-5-4-6-11-24)43-37(49)30(22-56(3,52)53)42-33(47)21-54-32-15-9-13-26-20-41-17-16-27(26)32/h4-17,20,29-31,34-36,46,48H,18-19,21-23H2,1-3H3,(H,42,47)(H,43,49)(H,44,50)/t29-,30-,31+,34-,35-,36+/m0/s1
Synonyms:	KNI-10075
Definition date:	2007-04-18
Last modified:	2020-06-17
Identifier:	(4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-3-(methylsulfonyl)-L-alanyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

ATV

ATV
Name:	2-[(2R)-oxiran-2-ylmethyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione
Formula:	C15 H11 N O3
SMILES:	O=C1N(C[CH]2CO2)C(=O)c3cccc4cccc1c34
InChi:	InChI=1S/C15H11NO3/c17-14-11-5-1-3-9-4-2-6-12(13(9)11)15(18)16(14)7-10-8-19-10/h1-6,10H,7-8H2/t10-/m1/s1
Synonyms:	N-(2,3-epoxypropyl)-1,8-naphthalimide
Definition date:	2009-12-04
Last modified:	2020-06-17

AUK

AUK
Name:	1-hydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]quinolin-4(1H)-one
Formula:	C25 H33 N O2
SMILES:	O=C2c1c(cccc1)N(O)C(=C2CC=C(/C)CCC=C(/C)CCC=C(/C)C)C
InChi:	InChI=1S/C25H33NO2/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-22-21(5)26(28)24-15-7-6-14-23(24)25(22)27/h6-7,10,12,14-16,28H,8-9,11,13,17H2,1-5H3/b19-12+,20-16+
Synonyms:	Aurachin C
Definition date:	2009-04-17
Last modified:	2020-06-17
Identifier:	1-hydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]quinolin-4(1H)-one

AV3

AV3
Name:	4-[(4-fluoro-2-methyl-3H-indol-5-yl)oxy]-6-methoxy-7-[3-(pyrrolidin-1-yl)propoxy]quinazoline
Formula:	C25 H27 F N4 O3
SMILES:	c12CC(C)=Nc1ccc(c2F)Oc4c3cc(OC)c(cc3ncn4)OCCCN5CCCC5
InChi:	InChI=1S/C25H27FN4O3/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30/h6-7,13-15H,3-5,8-12H2,1-2H3
Synonyms:	Cediranib
Definition date:	2018-11-26
Last modified:	2020-06-17
Release date:	2020-01-01
Identifier:	4-[(4-fluoro-2-methyl-3H-indol-5-yl)oxy]-6-methoxy-7-[3-(pyrrolidin-1-yl)propoxy]quinazoline

0EF

0EF
Name:	N-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(carboxyamino)-2-phenylethyl]-L-prolinamide
Formula:	C22 H32 N4 O6
SMILES:	O=C(NC(NC(=O)O)Cc1ccccc1)C2N(C(=O)C(NC(=O)OC(C)(C)C)C)CCC2
InChi:	InChI=1S/C22H32N4O6/c1-14(23-21(31)32-22(2,3)4)19(28)26-12-8-11-16(26)18(27)24-17(25-20(29)30)13-15-9-6-5-7-10-15/h5-7,9-10,14,16-17,25H,8,11-13H2,1-4H3,(H,23,31)(H,24,27)(H,29,30)/t14-,16-,17+/m0/s1
Synonyms:	N-(TERT-BUTOXYCARBONYL-ALANYL-PROLYL-PHENYLALANYL)-O-BENZOYL HYDROXYLAMINE
Definition date:	2008-10-27
Last modified:	2020-06-17
Identifier:	N-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(carboxyamino)-2-phenylethyl]-L-prolinamide

0EG

0EG
Name:	N-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(dihydroxyboranyl)-2-methylpropyl]-L-prolinamide
Formula:	C17 H32 B N3 O6
SMILES:	O=C(NC(B(O)O)C(C)C)C1N(C(=O)C(NC(=O)OC(C)(C)C)C)CCC1
InChi:	InChI=1S/C17H32BN3O6/c1-10(2)13(18(25)26)20-14(22)12-8-7-9-21(12)15(23)11(3)19-16(24)27-17(4,5)6/h10-13,25-26H,7-9H2,1-6H3,(H,19,24)(H,20,22)/t11-,12-,13-/m0/s1
Synonyms:	N-tert-butyloxycarbonylalanylprolylvaline boronic acid
Definition date:	2008-09-14
Last modified:	2020-06-17
Identifier:	N-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(dihydroxyboranyl)-2-methylpropyl]-L-prolinamide

PAD

PAD
Name:	5-BETA-D-RIBOFURANOSYLPICOLINAMIDE ADENINE-DINUCLEOTIDE
Formula:	C21 H27 N7 O14 P2
SMILES:	NC(=O)c1cccc([nH+]1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
InChi:	InChI=1S/C21H27N7O14P2/c22-18-12-20(25-6-24-18)28(7-26-12)21-16(32)14(30)11(41-21)5-39-44(36,37)42-43(34,35)38-4-10-13(29)15(31)17(40-10)8-2-1-3-9(27-8)19(23)33/h1-3,6-7,10-11,13-17,21,29-32H,4-5H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,17+,21-/m1/s1
Synonyms:	CPAD
Definition date:	1999-07-08
Last modified:	2020-06-17
Identifier:	[(2R,3S,4R,5S)-5-(6-aminocarbonylpyridin-1-ium-2-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphate

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