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8T2

8T2
Name:	~{N}-[(5~{S})-5-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-6-[4-[[2,3-bis(oxidanyl)phenyl]carbonylamino]butylamino]-6-oxidanylidene-hexyl]-2,3-bis(oxidanyl)benzamide
Formula:	C31 H36 N4 O10
SMILES:	Oc1cccc(C(=O)NCCCCNC(=O)[CH](CCCCNC(=O)c2cccc(O)c2O)NC(=O)c3cccc(O)c3O)c1O
InChi:	InChI=1S/C31H36N4O10/c36-22-12-5-8-18(25(22)39)28(42)32-15-2-1-11-21(35-30(44)20-10-7-14-24(38)27(20)41)31(45)34-17-4-3-16-33-29(43)19-9-6-13-23(37)26(19)40/h5-10,12-14,21,36-41H,1-4,11,15-17H2,(H,32,42)(H,33,43)(H,34,45)(H,35,44)/t21-/m0/s1
Definition date:	2017-03-03
Last modified:	2018-03-16
Release date:	2018-03-21
Identifier:	~{N}-[(5~{S})-5-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-6-[4-[[2,3-bis(oxidanyl)phenyl]carbonylamino]butylamino]-6-oxidanylidene-hexyl]-2,3-bis(oxidanyl)benzamide

BNY

BNY
Name:	2-[(2-methyl-3-nitrophenyl)amino]benzoic acid
Formula:	C14 H12 N2 O4
SMILES:	O=C(c2ccccc2Nc1c(c(N(=O)=O)ccc1)C)O
InChi:	InChI=1S/C14H12N2O4/c1-9-11(7-4-8-13(9)16(19)20)15-12-6-3-2-5-10(12)14(17)18/h2-8,15H,1H3,(H,17,18)
Definition date:	2017-08-17
Last modified:	2018-03-16
Release date:	2018-03-21
Identifier:	2-[(2-methyl-3-nitrophenyl)amino]benzoic acid

C4V

C4V
Name:	(1R,2S)-2-(4-[bis(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid
Formula:	C26 H35 N3 O3
SMILES:	CC(CN(CC(C)C)c1ccc(cc1NC(Nc2ccc(cc2)C)=O)C3C(C(=O)O)C3)C
InChi:	InChI=1S/C26H35N3O3/c1-16(2)14-29(15-17(3)4)24-11-8-19(21-13-22(21)25(30)31)12-23(24)28-26(32)27-20-9-6-18(5)7-10-20/h6-12,16-17,21-22H,13-15H2,1-5H3,(H,30,31)(H2,27,28,32)/t21-,22-/m1/s1
Definition date:	2017-09-13
Last modified:	2018-03-16
Release date:	2018-03-21
Identifier:	(1R,2S)-2-(4-[bis(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid

C51

C51
Name:	(2R)-N-(4-cyanophenyl)-2-[cis-4-(quinolin-4-yl)cyclohexyl]propanamide
Formula:	C25 H25 N3 O
SMILES:	c1(ccc(C#N)cc1)NC(C(C4CCC(c2ccnc3c2cccc3)CC4)C)=O
InChi:	InChI=1S/C25H25N3O/c1-17(25(29)28-21-12-6-18(16-26)7-13-21)19-8-10-20(11-9-19)22-14-15-27-24-5-3-2-4-23(22)24/h2-7,12-15,17,19-20H,8-11H2,1H3,(H,28,29)/t17-,19-,20+/m1/s1
Definition date:	2017-09-13
Last modified:	2018-03-16
Release date:	2018-03-21
Identifier:	(2R)-N-(4-cyanophenyl)-2-[cis-4-(quinolin-4-yl)cyclohexyl]propanamide

6MZ

6MZ
Name:	N6-METHYLADENOSINE-5'-MONOPHOSPHATE
Formula:	C11 H16 N5 O7 P
SMILES:	c1nc2c(c(n1)NC)ncn2C3OC(COP(O)(=O)O)C(C3O)O
InChi:	InChI=1S/C11H16N5O7P/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3-5,7-8,11,17-18H,2H2,1H3,(H,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
Definition date:	2007-03-21
Last modified:	2018-03-14
Identifier:	N-methyladenosine 5'-(dihydrogen phosphate)

SMT

SMT
Name:	2'-[(METHYLTHIO)ETHYLOXY]-THYMIDINE-5'-MONOPHOSPHATE
Formula:	C13 H21 N2 O9 P S
SMILES:	P(=O)(O)(O)OCC1OC(C(C1O)OCCSC)N2C(=O)NC(=O)C(C)=C2
InChi:	InChI=1S/C13H21N2O9PS/c1-7-5-15(13(18)14-11(7)17)12-10(22-3-4-26-2)9(16)8(24-12)6-23-25(19,20)21/h5,8-10,12,16H,3-4,6H2,1-2H3,(H,14,17,18)(H2,19,20,21)/t8-,9-,10-,12-/m1/s1
Definition date:	2002-09-10
Last modified:	2018-03-14
Identifier:	5-methyl-2'-O-[2-(methylsulfanyl)ethyl]uridine 5'-(dihydrogen phosphate)

T38

T38
Name:	2'-O-ETHOXYMETHYLENE THYMIDINE 5'-MONOPHOSPHATE
Formula:	C13 H21 N2 O10 P
SMILES:	P(=O)(O)(O)OCC1OC(C(C1O)OCOCC)N2C(=O)NC(=O)C(C)=C2
InChi:	InChI=1S/C13H21N2O10P/c1-3-22-6-23-10-9(16)8(5-24-26(19,20)21)25-12(10)15-4-7(2)11(17)14-13(15)18/h4,8-10,12,16H,3,5-6H2,1-2H3,(H,14,17,18)(H2,19,20,21)/t8-,9-,10-,12-/m1/s1
Definition date:	1998-07-29
Last modified:	2018-03-14
Identifier:	2'-O-(ethoxymethyl)-5-methyluridine 5'-(dihydrogen phosphate)

T41

T41
Name:	1-(2-O-METHYL-BETA-D-ARABINOFURANOSYL)THYMIDINE 5'-MONOPHOSPHATE
Formula:	C11 H17 N2 O9 P
SMILES:	N1(C(NC(C(C)=C1)=O)=O)C2C(OC)C(C(O2)COP(=O)(O)O)O
InChi:	InChI=1S/C11H17N2O9P/c1-5-3-13(11(16)12-9(5)15)10-8(20-2)7(14)6(22-10)4-21-23(17,18)19/h3,6-8,10,14H,4H2,1-2H3,(H,12,15,16)(H2,17,18,19)/t6-,7-,8+,10-/m1/s1
Definition date:	1995-10-15
Last modified:	2018-03-14
Identifier:	5-methyl-1-(2-O-methyl-5-O-phosphono-beta-D-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione

E3A

E3A
Name:	1-({(1R,5S,6r)-6-[1-(4-fluorophenyl)-1H-pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carbonyl}oxy)pyrrolidine-2,5-dione
Formula:	C19 H17 F N4 O4
SMILES:	N4(CC3C(c1nn(cc1)c2ccc(cc2)F)C3C4)C(ON5C(CCC5=O)=O)=O
InChi:	InChI=1S/C19H17FN4O4/c20-11-1-3-12(4-2-11)23-8-7-15(21-23)18-13-9-22(10-14(13)18)19(27)28-24-16(25)5-6-17(24)26/h1-4,7-8,13-14,18H,5-6,9-10H2/t13-,14+,18+
Definition date:	2017-11-29
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	1-({(1R,5S,6r)-6-[1-(4-fluorophenyl)-1H-pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carbonyl}oxy)pyrrolidine-2,5-dione

JTY

JTY
Name:	5-(phenylsulfonylamino)-1,3-thiazole-4-carboxylic acid
Formula:	C10 H8 N2 O4 S2
SMILES:	OC(=O)c1ncsc1N[S](=O)(=O)c2ccccc2
InChi:	InChI=1S/C10H8N2O4S2/c13-10(14)8-9(17-6-11-8)12-18(15,16)7-4-2-1-3-5-7/h1-6,12H,(H,13,14)
Definition date:	2017-01-24
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	5-(phenylsulfonylamino)-1,3-thiazole-4-carboxylic acid

CVA

CVA
Name:	2-[(4-{5-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2-methoxyphenyl}phenyl)formamido]-N-(2-hydroxyethyl)acetamide
Formula:	C33 H40 N4 O5
SMILES:	COc1ccc(cc1c2ccc(cc2)C(=O)NCC(=O)NCCO)C3=NN(C4CCCCCC4)C(=O)[CH]5CC=CC[CH]35
InChi:	InChI=1S/C33H40N4O5/c1-42-29-17-16-24(20-28(29)22-12-14-23(15-13-22)32(40)35-21-30(39)34-18-19-38)31-26-10-6-7-11-27(26)33(41)37(36-31)25-8-4-2-3-5-9-25/h6-7,12-17,20,25-27,38H,2-5,8-11,18-19,21H2,1H3,(H,34,39)(H,35,40)/t26-,27+/m0/s1
Definition date:	2016-06-09
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	4-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-[2-(2-hydroxyethylamino)-2-oxidanylidene-ethyl]benzamide

CVL

CVL
Name:	5-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-2-propan-2-yl-pyrazol-3-one
Formula:	C26 H32 N6 O4
SMILES:	COc1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4=NN(C(C)C)C(=O)C4(C)C
InChi:	InChI=1S/C26H32N6O4/c1-17(2)32-25(33)26(3,4)23(29-32)19-10-13-21(34-5)22(16-19)36-15-7-6-14-35-20-11-8-18(9-12-20)24-27-30-31-28-24/h8-13,16-17H,6-7,14-15H2,1-5H3,(H,27,28,30,31)
Definition date:	2016-06-13
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	5-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-2-propan-2-yl-pyrazol-3-one

6VK

6VK
Name:	(4~{S})-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
Formula:	C22 H25 N3 O
SMILES:	CC1(C)CC(=O)C2=C(C1)Nc3n[nH]c(C4CC4)c3[C]2(C)c5ccccc5
InChi:	InChI=1S/C22H25N3O/c1-21(2)11-15-17(16(26)12-21)22(3,14-7-5-4-6-8-14)18-19(13-9-10-13)24-25-20(18)23-15/h4-8,13H,9-12H2,1-3H3,(H2,23,24,25)/t22-/m1/s1
Definition date:	2016-07-05
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	(4~{S})-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one

6VL

6VL
Name:	(4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
Formula:	C20 H23 N3 O
SMILES:	CC[C]1(c2ccccc2)c3c[nH]nc3NC4=C1C(=O)CC(C)(C)C4
InChi:	InChI=1S/C20H23N3O/c1-4-20(13-8-6-5-7-9-13)14-12-21-23-18(14)22-15-10-19(2,3)11-16(24)17(15)20/h5-9,12H,4,10-11H2,1-3H3,(H2,21,22,23)/t20-/m0/s1
Definition date:	2016-07-05
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	(4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one

6VM

6VM
Name:	(4~{S})-3-(2,2-dimethylpropyl)-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
Formula:	C24 H31 N3 O
SMILES:	CC(C)(C)Cc1[nH]nc2NC3=C(C(=O)CC(C)(C)C3)[C](C)(c4ccccc4)c12
InChi:	InChI=1S/C24H31N3O/c1-22(2,3)12-17-20-21(27-26-17)25-16-13-23(4,5)14-18(28)19(16)24(20,6)15-10-8-7-9-11-15/h7-11H,12-14H2,1-6H3,(H2,25,26,27)/t24-/m1/s1
Definition date:	2016-07-05
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	(4~{S})-3-(2,2-dimethylpropyl)-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one

ENJ

ENJ
Name:	(4S)-5-methanethioyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-4-sulfo-1,4-dihydropyridine-3-carbothioic S-acid
Formula:	C12 H16 N O11 P S3
SMILES:	O=C(C1=CN(C=C(C=S)C1S(=O)(=O)O)C2OC(C(C2O)O)COP(O)(O)=O)S
InChi:	InChI=1S/C12H16NO11PS3/c14-8-7(3-23-25(17,18)19)24-11(9(8)15)13-1-5(4-26)10(28(20,21)22)6(2-13)12(16)27/h1-2,4,7-11,14-15H,3H2,(H,16,27)(H2,17,18,19)(H,20,21,22)/t7-,8-,9-,10-,11-/m1/s1
Definition date:	2018-01-23
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	(4S)-5-methanethioyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-4-sulfo-1,4-dihydropyridine-3-carbothioic S-acid

EXD

EXD
Name:	2-(trifluoromethyl)-1H-benzimidazol-7-ol
Formula:	C8 H5 F3 N2 O
SMILES:	c1c(c2nc(C(F)(F)F)nc2cc1)O
InChi:	InChI=1S/C8H5F3N2O/c9-8(10,11)7-12-4-2-1-3-5(14)6(4)13-7/h1-3,14H,(H,12,13)
Definition date:	2018-02-08
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	2-(trifluoromethyl)-1H-benzimidazol-7-ol

EXG

EXG
Name:	1-benzyl-1H-imidazo[4,5-b]pyridine
Formula:	C13 H11 N3
SMILES:	c1(ccccc1)Cn3c2cccnc2nc3
InChi:	InChI=1S/C13H11N3/c1-2-5-11(6-3-1)9-16-10-15-13-12(16)7-4-8-14-13/h1-8,10H,9H2
Definition date:	2018-02-08
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	1-benzyl-1H-imidazo[4,5-b]pyridine

EXJ

EXJ
Name:	(3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile
Formula:	C15 H13 Cl N6 O
SMILES:	C1(C)=Nc3n(C(C1)=O)nc(NC(CC#N)c2cc(Cl)ccc2)n3
InChi:	InChI=1S/C15H13ClN6O/c1-9-7-13(23)22-15(18-9)20-14(21-22)19-12(5-6-17)10-3-2-4-11(16)8-10/h2-4,8,12H,5,7H2,1H3,(H,19,21)/t12-/m1/s1
Definition date:	2018-02-08
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	(3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile

EXP

EXP
Name:	2-{[(3-bromophenyl)methyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one
Formula:	C13 H12 Br N5 O
SMILES:	c12nc(nn1C(CC(C)=N2)=O)NCc3cc(ccc3)Br
InChi:	InChI=1S/C13H12BrN5O/c1-8-5-11(20)19-13(16-8)17-12(18-19)15-7-9-3-2-4-10(14)6-9/h2-4,6H,5,7H2,1H3,(H,15,18)
Definition date:	2018-02-08
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	2-{[(3-bromophenyl)methyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one

EXS

EXS
Name:	(2R)-2,4-dihydroxy-N-[2-(7-hydroxy-1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide
Formula:	C15 H21 N3 O4
SMILES:	c2(nc1c(cccc1O)n2)CCNC(=O)C(C(C)(C)CO)O
InChi:	InChI=1S/C15H21N3O4/c1-15(2,8-19)13(21)14(22)16-7-6-11-17-9-4-3-5-10(20)12(9)18-11/h3-5,13,19-21H,6-8H2,1-2H3,(H,16,22)(H,17,18)/t13-/m0/s1
Definition date:	2018-02-08
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	(2R)-2,4-dihydroxy-N-[2-(7-hydroxy-1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide

EXV

EXV
Name:	3-[(1S,2S)-2-(7-hydroxy-1H-benzimidazol-2-yl)cyclopentyl]benzoic acid
Formula:	C19 H18 N2 O3
SMILES:	c1(cccc(c1)C2C(CCC2)c3nc4c(n3)cccc4O)C(=O)O
InChi:	InChI=1S/C19H18N2O3/c22-16-9-3-8-15-17(16)21-18(20-15)14-7-2-6-13(14)11-4-1-5-12(10-11)19(23)24/h1,3-5,8-10,13-14,22H,2,6-7H2,(H,20,21)(H,23,24)/t13-,14+/m1/s1
Definition date:	2018-02-08
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	3-[(1S,2S)-2-(7-hydroxy-1H-benzimidazol-2-yl)cyclopentyl]benzoic acid

8TE

8TE
Name:	p-Methylphosphonatocalix[4]arene
Formula:	C32 H36 O16 P4
SMILES:	Oc1c2Cc3cc(C[P](O)(O)=O)cc(Cc4cc(C[P](O)(O)=O)cc(Cc5cc(C[P](O)(O)=O)cc(Cc1cc(C[P](O)(O)=O)c2)c5O)c4O)c3O
InChi:	InChI=1S/C32H36O16P4/c33-29-21-1-17(13-49(37,38)39)2-22(29)10-24-5-19(15-51(43,44)45)6-27(31(24)35)12-28-8-20(16-52(46,47)48)7-26(32(28)36)11-25-4-18(14-50(40,41)42)3-23(9-21)30(25)34/h1-8,33-36H,9-16H2,(H2,37,38,39)(H2,40,41,42)(H2,43,44,45)(H2,46,47,48)
Definition date:	2017-03-07
Last modified:	2018-03-09
Release date:	2018-03-14

8VM

8VM
Name:	5-(3-{4-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl}pentan-3-yl)-3-methyl-N-(1H-tetrazol-5-yl)thiophene-2-carboxamide
Formula:	C25 H35 N5 O3 S
SMILES:	C(c2c(cc(C(c1ccc(c(c1)C)OCC(C(C)(C)C)O)(CC)CC)s2)C)(Nc3nnnn3)=O
InChi:	InChI=1S/C25H35N5O3S/c1-8-25(9-2,17-10-11-18(15(3)12-17)33-14-19(31)24(5,6)7)20-13-16(4)21(34-20)22(32)26-23-27-29-30-28-23/h10-13,19,31H,8-9,14H2,1-7H3,(H2,26,27,28,29,30,32)/t19-/m1/s1
Definition date:	2017-03-07
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	5-(3-{4-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl}pentan-3-yl)-3-methyl-N-(1H-tetrazol-5-yl)thiophene-2-carboxamide

8Z4

8Z4
Name:	(4AS,8AR)-4-(3-{4-[(3R)-3-HYDROXYPYRROLIDINE-1-
Formula:	C29 H33 N3 O4
SMILES:	COc1ccc(cc1c2ccc(cc2)C(=O)N3CC[CH](O)C3)C4=NN(C(C)C)C(=O)[CH]5CC=CC[CH]45
InChi:	InChI=1S/C29H33N3O4/c1-18(2)32-29(35)24-7-5-4-6-23(24)27(30-32)21-12-13-26(36-3)25(16-21)19-8-10-20(11-9-19)28(34)31-15-14-22(33)17-31/h4-5,8-13,16,18,22-24,33H,6-7,14-15,17H2,1-3H3/t22-,23+,24-/m1/s1
Definition date:	2016-06-06
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	(4aS,8aR)-4-[4-methoxy-3-[4-[(3R)-3-oxidanylpyrrolidin-1-yl]carbonylphenyl]phenyl]-2-propan-2-yl-4a,5,8,8a-tetrahydrophthalazin-1-one

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