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YZV

YZV
Name:	(2S,5R)-5-[(1E,3S)-4,4-difluoro-3-hydroxy-4-phenylbut-1-en-1-yl]-1-[6-(1H-tetrazol-5-yl)hexyl]pyrrolidin-2-ol
Formula:	C21 H29 F2 N5 O2
SMILES:	FC(F)(c1ccccc1)C(O)/C=C/C1CCC(O)N1CCCCCCc1nnn[NH]1
InChi:	InChI=1S/C21H29F2N5O2/c22-21(23,16-8-4-3-5-9-16)18(29)13-11-17-12-14-20(30)28(17)15-7-2-1-6-10-19-24-26-27-25-19/h3-5,8-9,11,13,17-18,20,29-30H,1-2,6-7,10,12,14-15H2,(H,24,25,26,27)/b13-11+/t17-,18-,20-/m0/s1
Definition date:	2023-03-06
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	(2S,5R)-5-[(1E,3S)-4,4-difluoro-3-hydroxy-4-phenylbut-1-en-1-yl]-1-[6-(1H-tetrazol-5-yl)hexyl]pyrrolidin-2-ol

W62

W62
Name:	benzo[a]pyrene
Formula:	C20 H12
SMILES:	c1ccc2c(c1)cc3ccc4cccc5ccc2c3c45
InChi:	InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H
Definition date:	2023-09-26
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	benzo[a]pyrene

T9L

T9L
Name:	(1,3-dimethylimidazol-1-ium-2-yl)-tetrakis(oxidanyl)ruthenium
Formula:	C5 H12 N2 O4 Ru
SMILES:	Cn1cc[n+](C)c1[Ru](O)(O)(O)O
InChi:	InChI=1S/C5H8N2.4H2O.Ru/c1-6-3-4-7(2)5-6
Definition date:	2023-01-04
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	(1,3-dimethylimidazol-1-ium-2-yl)-tetrakis(oxidanyl)ruthenium

TO9

TO9
Name:	(2~{R})-3-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-propanoic acid
Formula:	C9 H10 O5
SMILES:	O[CH](Cc1ccc(O)c(O)c1)C(O)=O
InChi:	InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/t8-/m1/s1
Synonyms:	Danshensu
Definition date:	2023-04-28
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	(2~{R})-3-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-propanoic acid

UVF

UVF
Name:	3-ethyl-7-(phenylmethyl)-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione
Formula:	C22 H24 N6 O2
SMILES:	CCN1C(=O)NC(=O)c2n(Cc3ccccc3)c(Cc4cn5CCCCc5n4)nc12
InChi:	InChI=1S/C22H24N6O2/c1-2-27-20-19(21(29)25-22(27)30)28(13-15-8-4-3-5-9-15)18(24-20)12-16-14-26-11-7-6-10-17(26)23-16/h3-5,8-9,14H,2,6-7,10-13H2,1H3,(H,25,29,30)
Definition date:	2023-02-14
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	3-ethyl-7-(phenylmethyl)-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione

T9U

T9U
Name:	(1,3-dimethyl-2~{H}-imidazol-2-yl)-oxidanyl-oxidanylidene-ruthenium
Formula:	C5 H10 N2 O2 Ru
SMILES:	CN1C=CN(C)C1[Ru](O)=O
InChi:	InChI=1S/C5H9N2.H2O.O.Ru/c1-6-3-4-7(2)5-6
Definition date:	2023-01-04
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	(1,3-dimethyl-2~{H}-imidazol-2-yl)-oxidanyl-oxidanylidene-ruthenium

Z2C

Z2C
Name:	4-({2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-{(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]butyl}cyclopentyl]ethyl}sulfanyl)butanoic acid
Formula:	C23 H36 O6 S
SMILES:	OC1CC(O)C(CCC(O)Cc2cccc(COC)c2)C1CCSCCCC(=O)O
InChi:	InChI=1S/C23H36O6S/c1-29-15-17-5-2-4-16(12-17)13-18(24)7-8-19-20(22(26)14-21(19)25)9-11-30-10-3-6-23(27)28/h2,4-5,12,18-22,24-26H,3,6-11,13-15H2,1H3,(H,27,28)/t18-,19+,20+,21+,22-/m0/s1
Definition date:	2023-03-06
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	4-({2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-{(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]butyl}cyclopentyl]ethyl}sulfanyl)butanoic acid

UVU

UVU
Name:	3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione
Formula:	C25 H24 N8 O2 S
SMILES:	CCN1C(=O)NC(=O)c2n(Cc3ccc(cc3)c4ccn(C)n4)c(Cc5cn6cc(C)sc6n5)nc12
InChi:	InChI=1S/C25H24N8O2S/c1-4-32-22-21(23(34)28-24(32)35)33(13-16-5-7-17(8-6-16)19-9-10-30(3)29-19)20(27-22)11-18-14-31-12-15(2)36-25(31)26-18/h5-10,12,14H,4,11,13H2,1-3H3,(H,28,34,35)
Definition date:	2023-02-14
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]purine-2,6-dione

VBR

VBR
Name:	6-chloranyl-2-methyl-1~{H}-indole-5-carboxylic acid
Formula:	C10 H8 Cl N O2
SMILES:	Cc1[nH]c2cc(Cl)c(cc2c1)C(O)=O
InChi:	InChI=1S/C10H8ClNO2/c1-5-2-6-3-7(10(13)14)8(11)4-9(6)12-5/h2-4,12H,1H3,(H,13,14)
Definition date:	2023-03-01
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	6-chloranyl-2-methyl-1~{H}-indole-5-carboxylic acid

UWC

UWC
Name:	methyl (2~{S})-2-azanyl-3-[[3-[[3-ethyl-2,6-bis(oxidanylidene)-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purin-7-yl]methyl]phenyl]carbonylamino]propanoate
Formula:	C27 H32 N8 O5
SMILES:	CCN1C(=O)NC(=O)c2n(Cc3cccc(c3)C(=O)NC[CH](N)C(=O)OC)c(Cc4cn5CCCCc5n4)nc12
InChi:	InChI=1S/C27H32N8O5/c1-3-34-23-22(25(37)32-27(34)39)35(21(31-23)12-18-15-33-10-5-4-9-20(33)30-18)14-16-7-6-8-17(11-16)24(36)29-13-19(28)26(38)40-2/h6-8,11,15,19H,3-5,9-10,12-14,28H2,1-2H3,(H,29,36)(H,32,37,39)/t19-/m0/s1
Definition date:	2023-02-14
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	methyl (2~{S})-2-azanyl-3-[[3-[[3-ethyl-2,6-bis(oxidanylidene)-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purin-7-yl]methyl]phenyl]carbonylamino]propanoate

UWL

UWL
Name:	1-[(3~{S})-3-(4-chloranyl-2-fluoranyl-phenyl)-1,4,8-triazatricyclo[7.4.0.0^{2,7}]trideca-2(7),8-dien-4-yl]-2-(2-ethyl-6-methyl-pyridin-3-yl)oxy-ethanone
Formula:	C26 H28 Cl F N4 O2
SMILES:	CCc1nc(C)ccc1OCC(=O)N2CCc3nc4CCCCn4c3[CH]2c5ccc(Cl)cc5F
InChi:	InChI=1S/C26H28ClFN4O2/c1-3-20-22(10-7-16(2)29-20)34-15-24(33)32-13-11-21-26(31-12-5-4-6-23(31)30-21)25(32)18-9-8-17(27)14-19(18)28/h7-10,14,25H,3-6,11-13,15H2,1-2H3/t25-/m0/s1
Definition date:	2023-02-14
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	1-[(3~{S})-3-(4-chloranyl-2-fluoranyl-phenyl)-1,4,8-triazatricyclo[7.4.0.0^{2,7}]trideca-2(7),8-dien-4-yl]-2-(2-ethyl-6-methyl-pyridin-3-yl)oxy-ethanone

VRU

VRU
Name:	~{N}-ethyl-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxy-benzamide
Formula:	C23 H25 N5 O4
SMILES:	CCNC(=O)c1c(OC)cc(cc1OC)n2cnc3cc(ccc23)c4cnn(CCO)c4
InChi:	InChI=1S/C23H25N5O4/c1-4-24-23(30)22-20(31-2)10-17(11-21(22)32-3)28-14-25-18-9-15(5-6-19(18)28)16-12-26-27(13-16)7-8-29/h5-6,9-14,29H,4,7-8H2,1-3H3,(H,24,30)
Definition date:	2023-03-29
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	~{N}-ethyl-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxy-benzamide

UX3

UX3
Name:	3-ethyl-7-[(4-phenylphenyl)methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione
Formula:	C28 H28 N6 O2
SMILES:	CCN1C(=O)NC(=O)c2n(Cc3ccc(cc3)c4ccccc4)c(Cc5cn6CCCCc6n5)nc12
InChi:	InChI=1S/C28H28N6O2/c1-2-33-26-25(27(35)31-28(33)36)34(17-19-11-13-21(14-12-19)20-8-4-3-5-9-20)24(30-26)16-22-18-32-15-7-6-10-23(32)29-22/h3-5,8-9,11-14,18H,2,6-7,10,15-17H2,1H3,(H,31,35,36)
Definition date:	2023-02-14
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	3-ethyl-7-[(4-phenylphenyl)methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione

VCZ

VCZ
Name:	3-acetamido-4-methoxy-benzoic acid
Formula:	C10 H11 N O4
SMILES:	COc1ccc(cc1NC(C)=O)C(O)=O
InChi:	InChI=1S/C10H11NO4/c1-6(12)11-8-5-7(10(13)14)3-4-9(8)15-2/h3-5H,1-2H3,(H,11,12)(H,13,14)
Definition date:	2023-03-01
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	3-acetamido-4-methoxy-benzoic acid

UXC

UXC
Name:	3-ethyl-8-[(2-methyl-5~{H}-imidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-(oxetan-3-ylmethyl)purine-2,6-dione
Formula:	C18 H20 N6 O3 S
SMILES:	CCN1C(=O)NC(=O)c2n(CC3COC3)c(Cc4cn5cc(C)sc5n4)nc12
InChi:	InChI=1S/C18H20N6O3S/c1-3-23-15-14(16(25)21-17(23)26)24(6-11-8-27-9-11)13(20-15)4-12-7-22-5-10(2)28-18(22)19-12/h5,7,11H,3-4,6,8-9H2,1-2H3,(H,21,25,26)
Definition date:	2023-02-14
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	3-ethyl-8-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-(oxetan-3-ylmethyl)purine-2,6-dione

UXL

UXL
Name:	7-(cyclobutylmethyl)-3-ethyl-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione
Formula:	C20 H26 N6 O2
SMILES:	CCN1C(=O)NC(=O)c2n(CC3CCC3)c(Cc4cn5CCCCc5n4)nc12
InChi:	InChI=1S/C20H26N6O2/c1-2-25-18-17(19(27)23-20(25)28)26(11-13-6-5-7-13)16(22-18)10-14-12-24-9-4-3-8-15(24)21-14/h12-13H,2-11H2,1H3,(H,23,27,28)
Definition date:	2023-02-14
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	7-(cyclobutylmethyl)-3-ethyl-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione

WRN

WRN
Name:	8-hydroxyquinoline-2-carbonitrile
Formula:	C10 H6 N2 O
SMILES:	Oc1cccc2ccc(C#N)nc12
InChi:	InChI=1S/C10H6N2O/c11-6-8-5-4-7-2-1-3-9(13)10(7)12-8/h1-5,13H
Definition date:	2023-10-10
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	8-hydroxyquinoline-2-carbonitrile

TE9

TE9
Name:	delafloxacin
Formula:	C18 H12 Cl F3 N4 O4
SMILES:	Nc1nc(N2C=C(C(O)=O)C(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c23)c(F)cc1F
InChi:	InChI=1S/C18H12ClF3N4O4/c19-12-13-7(1-9(20)14(12)25-3-6(27)4-25)15(28)8(18(29)30)5-26(13)17-11(22)2-10(21)16(23)24-17/h1-2,5-6,27H,3-4H2,(H2,23,24)(H,29,30)
Synonyms:	1-[6-azanyl-3,5-bis(fluoranyl)pyridin-2-yl]-8-chloranyl-6-fluoranyl-7-(3-oxidanylazetidin-1-yl)-4-oxidanylidene-quinoline-3-carboxylic acid
Definition date:	2023-01-05
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	1-[6-azanyl-3,5-bis(fluoranyl)pyridin-2-yl]-8-chloranyl-6-fluoranyl-7-(3-oxidanylazetidin-1-yl)-4-oxidanylidene-quinoline-3-carboxylic acid

YQI

YQI
Name:	(2~{S})-2-(1~{H}-pyrazol-3-ylcarbonylamino)butanoic acid
Formula:	C8 H11 N3 O3
SMILES:	CC[CH](NC(=O)c1cc[nH]n1)C(O)=O
InChi:	InChI=1S/C8H11N3O3/c1-2-5(8(13)14)10-7(12)6-3-4-9-11-6/h3-5H,2H2,1H3,(H,9,11)(H,10,12)(H,13,14)/t5-/m0/s1
Definition date:	2023-06-20
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	(2~{S})-2-(1~{H}-pyrazol-3-ylcarbonylamino)butanoic acid

WUI

WUI
Name:	3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1-[(1~{R})-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)pyridin-2-one
Formula:	C26 H27 F3 N6 O
SMILES:	C[CH]1C[C](C1)(c2cccc(c2)C3=CC(=CN([CH](C)c4cnn(C)c4)C3=O)C(F)(F)F)c5nncn5C
InChi:	InChI=1S/C26H27F3N6O/c1-16-10-25(11-16,24-32-30-15-33(24)3)20-7-5-6-18(8-20)22-9-21(26(27,28)29)14-35(23(22)36)17(2)19-12-31-34(4)13-19/h5-9,12-17H,10-11H2,1-4H3/t16-,17-,25+/m1/s1
Definition date:	2023-10-13
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1-[(1~{R})-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)pyridin-2-one

VGO

VGO
Name:	(3~{S},4~{S})-4,5,5-tris(oxidanyl)piperidine-3-carboxylic acid
Formula:	C6 H11 N O5
SMILES:	O[CH]1[CH](CNCC1(O)O)C(O)=O
InChi:	InChI=1S/C6H11NO5/c8-4-3(5(9)10)1-7-2-6(4,11)12/h3-4,7-8,11-12H,1-2H2,(H,9,10)/t3-,4-/m0/s1
Definition date:	2023-03-06
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	(3~{S},4~{S})-4,5,5-tris(oxidanyl)piperidine-3-carboxylic acid

WUQ

WUQ
Name:	3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-(trifluoromethyl)-1~{H}-pyridin-2-one
Formula:	C20 H19 F3 N4 O
SMILES:	C[CH]1C[C](C1)(c2cccc(c2)C3=CC(=CNC3=O)C(F)(F)F)c4nncn4C
InChi:	InChI=1S/C20H19F3N4O/c1-12-8-19(9-12,18-26-25-11-27(18)2)14-5-3-4-13(6-14)16-7-15(20(21,22)23)10-24-17(16)28/h3-7,10-12H,8-9H2,1-2H3,(H,24,28)/t12-,19+
Definition date:	2023-10-13
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-(trifluoromethyl)-1~{H}-pyridin-2-one

WV8

WV8
Name:	(2R,4S)-4-[(2S)-2-phenylbutyl]-1,3-oxazolidin-2-amine
Formula:	C13 H18 N2 O
SMILES:	CCC(CC1N=C(N)OC1)c1ccccc1
InChi:	InChI=1S/C13H18N2O/c1-2-10(11-6-4-3-5-7-11)8-12-9-16-13(14)15-12/h3-7,10,12H,2,8-9H2,1H3,(H2,14,15)/t10-,12-/m0/s1
Definition date:	2023-10-16
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	(4S)-4-[(2S)-2-phenylbutyl]-4,5-dihydro-1,3-oxazol-2-amine

T0L

T0L
Name:	4-(4-chloranyl-3-cyano-phenyl)-1~{H}-indole-6-carboxylic acid
Formula:	C16 H9 Cl N2 O2
SMILES:	OC(=O)c1cc2[nH]ccc2c(c1)c3ccc(Cl)c(c3)C#N
InChi:	InChI=1S/C16H9ClN2O2/c17-14-2-1-9(5-11(14)8-18)13-6-10(16(20)21)7-15-12(13)3-4-19-15/h1-7,19H,(H,20,21)
Definition date:	2022-12-20
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	4-(4-chloranyl-3-cyano-phenyl)-1~{H}-indole-6-carboxylic acid

T0X

T0X
Name:	4-(4-chloranyl-3-cyano-phenyl)-7-methyl-1~{H}-indole-6-carboxylic acid
Formula:	C17 H11 Cl N2 O2
SMILES:	Cc1c2[nH]ccc2c(cc1C(O)=O)c3ccc(Cl)c(c3)C#N
InChi:	InChI=1S/C17H11ClN2O2/c1-9-13(17(21)22)7-14(12-4-5-20-16(9)12)10-2-3-15(18)11(6-10)8-19/h2-7,20H,1H3,(H,21,22)
Definition date:	2022-12-20
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	4-(4-chloranyl-3-cyano-phenyl)-7-methyl-1~{H}-indole-6-carboxylic acid

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