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79T

79T
Name:	2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-~{N},~{N}-dimethyl-prop-2-enamide
Formula:	C24 H24 N6 O2
SMILES:	CN(C)C(=O)C(=Cc1oc(cc1)c2nc3cnc4[nH]ccc4c3n2C5CCCCC5)C#N
InChi:	InChI=1S/C24H24N6O2/c1-29(2)24(31)15(13-25)12-17-8-9-20(32-17)23-28-19-14-27-22-18(10-11-26-22)21(19)30(23)16-6-4-3-5-7-16/h8-12,14,16H,3-7H2,1-2H3,(H,26,27)/b15-12-
Definition date:	2016-09-19
Last modified:	2016-10-21
Release date:	2016-10-26
Identifier:	2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-~{N},~{N}-dimethyl-prop-2-enamide

3KV

3KV
Name:	retinoic acid
Formula:	C20 H28 O2
SMILES:	C1C(=C(C(C)(CC1)C)[C@H]=[C@H]C(=[C@H]C=CC(=CC(O)=O)C)C)C
InChi:	InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
Synonyms:	trans Retinoic acid
Definition date:	2014-09-08
Last modified:	2016-10-18
Release date:	2015-04-08
Identifier:	retinoic acid

71W

71W
Name:	(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-ol
Formula:	C28 H34 O
SMILES:	OC1CCC2(C1CC(CCCCCC)=C2c3ccccc3)/C(c4ccccc4)=C
InChi:	InChI=1S/C28H34O/c1-3-4-5-8-17-24-20-25-26(29)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26,29H,2-5,8,17-20H2,1H3/t25-,26-,28-/m0/s1
Definition date:	2016-08-15
Last modified:	2016-10-07
Release date:	2016-10-12
Identifier:	(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-ol

77X

77X
Name:	1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
Formula:	C15 H17 N3 O
SMILES:	CCC(=O)N1CCc2[nH]nc(c2C1)c3ccccc3
InChi:	InChI=1S/C15H17N3O/c1-2-14(19)18-9-8-13-12(10-18)15(17-16-13)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,16,17)
Definition date:	2016-09-12
Last modified:	2016-10-07
Release date:	2016-10-12
Identifier:	1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one

7A9

7A9
Name:	palonosetron
Formula:	C19 H24 N2 O
SMILES:	O=C1N(C[CH]2CCCc3cccc1c23)[CH]4CN5CCC4CC5
InChi:	InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17+/m0/s1
Definition date:	2016-09-21
Last modified:	2016-10-07
Release date:	2016-10-12
Identifier:	(3~{a}~{R})-2-[(3~{S})-1-azabicyclo[2.2.2]octan-3-yl]-3~{a},4,5,6-tetrahydro-3~{H}-benzo[de]isoquinolin-1-one

B9P

B9P
Name:	1-biotinylpyrene
Formula:	C26 H24 N2 O2 S
SMILES:	O=C(CCCCC1C2C(CS1)NC(N2)=O)c3c5c6c(cc3)ccc4c6c(ccc4)cc5
InChi:	InChI=1S/C26H24N2O2S/c29-21(6-1-2-7-22-25-20(14-31-22)27-26(30)28-25)18-12-10-17-9-8-15-4-3-5-16-11-13-19(18)24(17)23(15)16/h3-5,8-13,20,22,25H,1-2,6-7,14H2,(H2,27,28,30)/t20-,22-,25-/m0/s1
Definition date:	2016-03-15
Last modified:	2016-10-07
Release date:	2016-10-12
Identifier:	(3aS,4S,6aR)-4-[5-oxo-5-(pyren-1-yl)pentyl]tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one

53P

53P
Name:	(10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11)benzoxadiazacyclotetradecine-3-carbonitrile
Formula:	C21 H19 F N6 O2
SMILES:	C(c4c3c1cc(c(nc1)N)OC(c2cc(ccc2C(N(Cc3nn4C)C)=O)F)C)#N
InChi:	InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1
Definition date:	2015-07-22
Last modified:	2016-10-04
Release date:	2016-06-08
Identifier:	(10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-4,8-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile

5P8

5P8
Name:	(10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile
Formula:	C21 H19 F N6 O2
SMILES:	C(#N)c4c3c1cc(c(nc1)N)OC(c2cc(ccc2C(N(Cc3nn4C)C)=O)F)C
InChi:	InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1
Definition date:	2014-01-15
Last modified:	2016-10-04
Release date:	2014-05-28
Identifier:	(10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile

6F9

6F9
Name:	7-(3,5-dimethoxyphenyl)-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
Formula:	C27 H35 N3 O5
SMILES:	O(c4cc(cc(c1cc3c(c(c1)C(NC2CN(C)CCC2)=O)OCCN(C3)C(=O)CC)c4)OC)C
InChi:	InChI=1S/C27H35N3O5/c1-5-25(31)30-9-10-35-26-20(16-30)11-18(19-12-22(33-3)15-23(13-19)34-4)14-24(26)27(32)28-21-7-6-8-29(2)17-21/h11-15,21H,5-10,16-17H2,1-4H3,(H,28,32)/t21-/m0/s1
Definition date:	2016-03-29
Last modified:	2016-09-30
Release date:	2016-10-05
Identifier:	7-(3,5-dimethoxyphenyl)-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide

75L

75L
Name:	2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-6-[(4-methylquinazolin-2-yl)methyl]-6,7,8,9-tetrahydropyrimido[2,1-b]purin-4(3H)-one
Formula:	C27 H31 N9 O
SMILES:	C=21N(CCCN1c3c(C(N=2)=O)n(CC#CC)c(n3)N4CC(CCC4)N)Cc5nc6c(c(n5)C)cccc6
InChi:	InChI=1S/C27H31N9O/c1-3-4-14-35-23-24(31-26(35)33-12-7-9-19(28)16-33)36-15-8-13-34(27(36)32-25(23)37)17-22-29-18(2)20-10-5-6-11-21(20)30-22/h5-6,10-11,19H,7-9,12-17,28H2,1-2H3/t19-/m1/s1
Definition date:	2016-08-30
Last modified:	2016-09-30
Release date:	2016-10-05
Identifier:	2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-6-[(4-methylquinazolin-2-yl)methyl]-6,7,8,9-tetrahydropyrimido[2,1-b]purin-4(3H)-one

6RU

6RU
Name:	~{N}2,~{N}2,~{N}4,~{N}4-tetramethyl-6-(1-phenylpyrrol-2-yl)-1,3,5-triazine-2,4-diamine
Formula:	C17 H20 N6
SMILES:	CN(C)c1nc(nc(n1)c2cccn2c3ccccc3)N(C)C
InChi:	InChI=1S/C17H20N6/c1-21(2)16-18-15(19-17(20-16)22(3)4)14-11-8-12-23(14)13-9-6-5-7-10-13/h5-12H,1-4H3
Definition date:	2016-06-08
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	~{N}2,~{N}2,~{N}4,~{N}4-tetramethyl-6-(1-phenylpyrrol-2-yl)-1,3,5-triazine-2,4-diamine

70A

70A
Name:	(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-7-[1-(1H-tetrazol-5-yl)cyclopropyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione
Formula:	C34 H35 N9 O3
SMILES:	C2(C(c5ccc(C(C)COC(Nc1ccc(c(c1)CN2C)C4(c3nnnn3)CC4)=O)c(c5)C)Nc6cc7c(cc6)c(ncc7)N)=O
InChi:	InChI=1S/C34H35N9O3/c1-19-14-22-4-7-26(19)20(2)18-46-33(45)38-25-6-9-28(34(11-12-34)32-39-41-42-40-32)23(16-25)17-43(3)31(44)29(22)37-24-5-8-27-21(15-24)10-13-36-30(27)35/h4-10,13-16,20,29,37H,11-12,17-18H2,1-3H3,(H2,35,36)(H,38,45)(H,39,40,41,42)/t20-,29+/m0/s1
Definition date:	2016-08-03
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-7-[1-(1H-tetrazol-5-yl)cyclopropyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione

6CO

6CO
Name:	[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)](phenyl)iron
Formula:	C40 H37 Fe N4 O4
SMILES:	c1ccc(cc1)[Fe]357N2C=8C(CCC(O)=O)=C(C2=CC4=N3C(C(=C4C=C)C)=Cc6n5c(c(c6C=C)C)C=C9N7=C(C=8)C(CCC(O)=O)=C9C)C
InChi:	InChI=1S/C34H34N4O4.C6H5.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25
Definition date:	2016-03-14
Last modified:	2016-09-16
Release date:	2016-09-21
Identifier:	[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)](phenyl)iron

6CQ

6CQ
Name:	[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)](3-methylphenyl)iron
Formula:	C41 H39 Fe N4 O4
SMILES:	c9([Fe]426N1=C7C(CCC(=O)O)=C(C1=Cc3n2c(c(c3C=C)C)C=C5N4=C(C(=C5[C@H]=C)C)C=C8N6C(=C7)C(=C8C)CCC(O)=O)C)cc(C)ccc9
InChi:	InChI=1S/C34H34N4O4.C7H7.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25
Definition date:	2016-03-14
Last modified:	2016-09-16
Release date:	2016-09-21
Identifier:	[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)](3-methylphenyl)iron

4HE

4HE
Name:	(4-chlorophenyl)[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)]iron
Formula:	C40 H36 Cl Fe N4 O4
SMILES:	O=C(O)CCC1=C(C=7N2C1=CC5=N4[Fe]26(n3c(c([C@H]=C)c(C)c3C=C4C(C)=C5CCC(O)=O)C=C8N6=C(C=7)C(=C8C)C=C)c9ccc(cc9)Cl)C
InChi:	InChI=1S/C34H34N4O4.C6H4Cl.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25
Definition date:	2016-03-14
Last modified:	2016-09-16
Release date:	2016-09-21
Identifier:	(4-chlorophenyl)[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)]iron

5C0

5C0
Name:	(2E)-3-[(6S,9R)-4-(cyclopropylamino)-6,7,8,9-tetrahydro-5H-6,9-epiminocyclohepta[d]pyrimidin-10-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one
Formula:	C21 H22 N4 O2
SMILES:	c31c(ncnc1NC2CC2)C4CCC(C3)N4[C@H]=CC(=O)c5c(O)cccc5
InChi:	InChI=1S/C21H22N4O2/c26-18-4-2-1-3-15(18)19(27)9-10-25-14-7-8-17(25)20-16(11-14)21(23-12-22-20)24-13-5-6-13/h1-4,9-10,12-14,17,26H,5-8,11H2,(H,22,23,24)/b10-9+/t14-,17+/m0/s1
Definition date:	2015-09-04
Last modified:	2016-09-09
Release date:	2016-09-14
Identifier:	(2E)-3-[(6S,9R)-4-(cyclopropylamino)-6,7,8,9-tetrahydro-5H-6,9-epiminocyclohepta[d]pyrimidin-10-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one

63T

63T
Name:	[(2R,3S)-3-hydroxy-5-oxotetrahydrofuran-2-yl]methyl dihydrogen phosphate (non-preferred name)
Formula:	C5 H9 O7 P
SMILES:	O(CC1OC(CC1O)=O)P(O)(O)=O
InChi:	InChI=1S/C5H9O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-4,6H,1-2H2,(H2,8,9,10)/t3-,4+/m0/s1
Definition date:	2016-01-21
Last modified:	2016-09-09
Release date:	2016-09-14
Identifier:	[(2R,3S)-3-hydroxy-5-oxotetrahydrofuran-2-yl]methyl dihydrogen phosphate (non-preferred name)

59B

59B
Name:	morpholin-4-yl[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone
Formula:	C19 H17 N7 O2
SMILES:	c4c(Nc1c3n(c2c(n1)cccc2)nnn3)ccc(c4)C(=O)N5CCOCC5
InChi:	InChI=1S/C19H17N7O2/c27-19(25-9-11-28-12-10-25)13-5-7-14(8-6-13)20-17-18-22-23-24-26(18)16-4-2-1-3-15(16)21-17/h1-8H,9-12H2,(H,20,21)
Definition date:	2015-08-26
Last modified:	2016-09-02
Release date:	2016-09-07
Identifier:	morpholin-4-yl[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone

63P

63P
Name:	(9'S,17'R)-6'-chloro-N-methyl-9'-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-10',19'-dioxo-2'-oxa-11',18'-diazaspiro[cyclopentane-1,21'-tetracyclo[20.2.2.2~12,15~.1~3,7~]nonacosane]-1'(24'),3'(29'),4',6',12',14',22',25',27'-nonaene-17'-carboxamide
Formula:	C37 H39 Cl N6 O5
SMILES:	c6cc(C(=O)NC2Cc1c(ccc(c1)Oc5ccc(C4(CC(NC(Cc3ccc(NC2=O)cc3)C(NC)=O)=O)CCCC4)cc5)Cl)n(C)n6
InChi:	InChI=1S/C37H39ClN6O5/c1-39-34(46)30-19-23-5-9-26(10-6-23)41-35(47)31(43-36(48)32-15-18-40-44(32)2)21-24-20-28(13-14-29(24)38)49-27-11-7-25(8-12-27)37(16-3-4-17-37)22-33(45)42-30/h5-15,18,20,30-31H,3-4,16-17,19,21-22H2,1-2H3,(H,39,46)(H,41,47)(H,42,45)(H,43,48)/t30-,31+/m1/s1
Definition date:	2016-01-20
Last modified:	2016-08-24
Release date:	2016-08-31
Identifier:	(9'S,17'R)-6'-chloro-N-methyl-9'-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-10',19'-dioxo-2'-oxa-11',18'-diazaspiro[cyclopentane-1,21'-tetracyclo[20.2.2.2~12,15~.1~3,7~]nonacosane]-1'(24'),3'(29'),4',6',12',14',22',25',27'-nonaene-17'-carboxamide

63Q

63Q
Name:	(4S,20R)-7-chloro-N-methyl-4-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-3,18-dioxo-2,19-diazatetracyclo[20.2.2.1~6,10~.1~11,15~]octacosa-1(24),6(28),7,9,11(27),12,14,22,25-nonaene-20-carboxamide
Formula:	C33 H33 Cl N6 O4
SMILES:	Cn5nccc5C(NC1Cc4c(ccc(c3cccc(CCC(NC(Cc2ccc(NC1=O)cc2)C(NC)=O)=O)c3)c4)Cl)=O
InChi:	InChI=1S/C33H33ClN6O4/c1-35-31(42)27-17-21-6-10-25(11-7-21)37-32(43)28(39-33(44)29-14-15-36-40(29)2)19-24-18-23(9-12-26(24)34)22-5-3-4-20(16-22)8-13-30(41)38-27/h3-7,9-12,14-16,18,27-28H,8,13,17,19H2,1-2H3,(H,35,42)(H,37,43)(H,38,41)(H,39,44)/t27-,28+/m1/s1
Definition date:	2016-01-20
Last modified:	2016-08-24
Release date:	2016-08-31
Identifier:	(4S,20R)-7-chloro-N-methyl-4-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-3,18-dioxo-2,19-diazatetracyclo[20.2.2.1~6,10~.1~11,15~]octacosa-1(24),6(28),7,9,11(27),12,14,22,25-nonaene-20-carboxamide

6XW

6XW
Name:	5-(5-aminopyridin-3-yl)-8-(((3R,4R)-3-((1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methoxy)piperidin-4-yl)amino)-3-methyl-1,7-naphthyridin-2(1H)-one
Formula:	C25 H32 N6 O4 S
SMILES:	CC1=Cc2c(NC1=O)c(N[CH]3CCNC[CH]3OCC4CC[S](=O)(=O)CC4)ncc2c5cncc(N)c5
InChi:	InChI=1S/C25H32N6O4S/c1-15-8-19-20(17-9-18(26)11-28-10-17)12-29-24(23(19)31-25(15)32)30-21-2-5-27-13-22(21)35-14-16-3-6-36(33,34)7-4-16/h8-12,16,21-22,27H,2-7,13-14,26H2,1H3,(H,29,30)(H,31,32)/t21-,22-/m1/s1
Definition date:	2016-07-18
Last modified:	2016-08-24
Release date:	2016-08-31
Identifier:	5-(5-azanylpyridin-3-yl)-8-[[(3~{R},4~{R})-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-1~{H}-1,7-naphthyridin-2-one

HP5

HP5
Name:	Peroxidized Heme Form 2
Formula:	C34 H32 Fe N4 O6
SMILES:	OOC(c3c(c2C=C1C(=C(CCC(=O)O)C7=N1[Fe]46n2c3C=C5N4=C(C(=C5C)[C@H]=C)C=C8N6C(=C7)C(=C8C)CCC(O)=O)C)C)=C
InChi:	InChI=1S/C34H34N4O6.Fe/c1-7-21-16(2)26-14-31-34(20(6)44-43)19(5)27(38-31)12-24-17(3)22(8-10-32(39)40)29(36-24)15-30-23(9-11-33(41)42)18(4)25(37-30)13-28(21)35-26
Definition date:	2016-08-10
Last modified:	2016-08-18
Release date:	2016-08-23
Identifier:	{3,3'-[7-ethenyl-12-(1-hydroperoxyethenyl)-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]di(propanoato)(2-)}iron

6CK

6CK
Name:	[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(trifluoromethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)
Formula:	C16 H22 F3 N5 O15 P2
SMILES:	NC4=Nc3n(C1C(C(C(O1)COP(=O)(O)OP(O)(=O)OC2C(C(C(C(O2)C(F)(F)F)O)O)O)O)O)cnc3C(=O)N4
InChi:	InChI=1S/C16H22F3N5O15P2/c17-16(18,19)10-7(27)6(26)9(29)14(37-10)38-41(33,34)39-40(31,32)35-1-3-5(25)8(28)13(36-3)24-2-21-4-11(24)22-15(20)23-12(4)30/h2-3,5-10,13-14,25-29H,1H2,(H,31,32)(H,33,34)(H3,20,22,23,30)/t3-,5-,6-,7+,8-,9+,10-,13-,14-/m1/s1
Definition date:	2016-03-11
Last modified:	2016-08-12
Release date:	2016-08-17
Identifier:	[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(trifluoromethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)

IUL

IUL
Name:	4-[(4R)-7-methyl-2,5-bis(oxidanylidene)-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzenecarbonitrile
Formula:	C21 H16 F3 N5 O2
SMILES:	CN1CC2=C([CH](NC(=O)N2c3cccc(c3)C(F)(F)F)c4ccc(cc4)C#N)C(=O)N1
InChi:	InChI=1S/C21H16F3N5O2/c1-28-11-16-17(19(30)27-28)18(13-7-5-12(10-25)6-8-13)26-20(31)29(16)15-4-2-3-14(9-15)21(22,23)24/h2-9,18H,11H2,1H3,(H,26,31)(H,27,30)/t18-/m1/s1
Definition date:	2015-09-24
Last modified:	2016-07-29
Release date:	2016-08-03
Identifier:	4-[(4R)-7-methyl-2,5-bis(oxidanylidene)-1-[3-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydropyrimido[4,5-d]pyridazin-4-yl]benzenecarbonitrile

6FN

6FN
Name:	2'-deoxy-4'-ethynyl-2-fluoroadenosine 5'-(tetrahydrogen triphosphate)
Formula:	C12 H15 F N5 O12 P3
SMILES:	c21n(cnc1c(nc(n2)F)N)C3CC(C(COP(O)(OP(=O)(O)OP(O)(O)=O)=O)(C#C)O3)O
InChi:	InChI=1S/C12H15FN5O12P3/c1-2-12(4-27-32(23,24)30-33(25,26)29-31(20,21)22)6(19)3-7(28-12)18-5-15-8-9(14)16-11(13)17-10(8)18/h1,5-7,19H,3-4H2,(H,23,24)(H,25,26)(H2,14,16,17)(H2,20,21,22)/t6-,7+,12+/m0/s1
Definition date:	2016-03-30
Last modified:	2016-07-29
Release date:	2016-08-03
Identifier:	2'-deoxy-4'-ethynyl-2-fluoroadenosine 5'-(tetrahydrogen triphosphate)

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