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TJU

TJU
Name:	[(2~{R},3~{S},5~{R})-5-(4-azanyl-3-methyl-6-oxidanylidene-2~{H}-1,3,5-triazin-1-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphite
Formula:	C9 H17 N4 O7 P
SMILES:	CN1CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=C1N
InChi:	InChI=1S/C9H17N4O7P/c1-12-4-13(9(15)11-8(12)10)7-2-5(14)6(20-7)3-19-21(16,17)18/h5-7,14H,2-4H2,1H3,(H2,10,11,15)(H2,16,17,18)/t5-,6+,7+/m0/s1
Definition date:	2023-01-06
Last modified:	2024-01-12
Release date:	2024-01-17
Identifier:	[(2~{R},3~{S},5~{R})-5-(4-azanyl-3-methyl-6-oxidanylidene-2~{H}-1,3,5-triazin-1-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

TQ0

TQ0
Name:	(2,4-dimethylphenyl)-(3-methoxy-5-nitro-4-oxidanyl-phenyl)methanone
Formula:	C16 H16 N O5
SMILES:	COc1cc(cc(c1O)[N+](O)=O)C(=O)c2ccc(C)cc2C
InChi:	InChI=1S/C16H15NO5/c1-9-4-5-12(10(2)6-9)15(18)11-7-13(17(20)21)16(19)14(8-11)22-3/h4-8H,1-3H3,(H-,18,19,20,21)/p+1
Definition date:	2023-01-12
Last modified:	2024-01-12
Release date:	2024-01-17
Identifier:	[5-(2,4-dimethylphenyl)carbonyl-3-methoxy-2-oxidanyl-phenyl]-oxidanyl-oxidanylidene-azanium

U1F

U1F
Name:	(3,5-dimethylphenyl)-(3-methoxy-5-nitro-4-oxidanyl-phenyl)methanone
Formula:	C16 H16 N O5
SMILES:	COc1cc(cc(c1O)[N+](O)=O)C(=O)c2cc(C)cc(C)c2
InChi:	InChI=1S/C16H15NO5/c1-9-4-10(2)6-11(5-9)15(18)12-7-13(17(20)21)16(19)14(8-12)22-3/h4-8H,1-3H3,(H-,18,19,20,21)/p+1
Definition date:	2023-01-19
Last modified:	2024-01-12
Release date:	2024-01-17
Identifier:	[5-(3,5-dimethylphenyl)carbonyl-3-methoxy-2-oxidanyl-phenyl]-oxidanyl-oxidanylidene-azanium

A1H02

A1H02
Name:	2-[4-chloranyl-9-oxidanylidene-12-(2-oxidanylpropan-2-yl)-5-thia-1,10,11-triazatricyclo[6.4.0.0^{2,6}]dodeca-2(6),3,7,11-tetraen-10-yl]-~{N}-[(3~{R})-1-methylpiperidin-3-yl]ethanamide
Formula:	C19 H24 Cl N5 O3 S
SMILES:	CN1CCC[CH](C1)NC(=O)CN2N=C(n3c(cc4sc(Cl)cc34)C2=O)C(C)(C)O
InChi:	InChI=1S/C19H24ClN5O3S/c1-19(2,28)18-22-24(10-16(26)21-11-5-4-6-23(3)9-11)17(27)13-7-14-12(25(13)18)8-15(20)29-14/h7-8,11,28H,4-6,9-10H2,1-3H3,(H,21,26)
Definition date:	2023-12-20
Last modified:	2024-01-12
Release date:	2024-01-17
Identifier:	2-[4-chloranyl-9-oxidanylidene-12-(2-oxidanylpropan-2-yl)-5-thia-1,10,11-triazatricyclo[6.4.0.0^{2,6}]dodeca-2(6),3,7,11-tetraen-10-yl]-~{N}-[(3~{R})-1-methylpiperidin-3-yl]ethanamide

98I

98I
Name:	~{N}-[4-[(4-methyl-4-oxidanyl-cyclohexyl)methylamino]-3-nitro-phenyl]sulfonyl-4-[2-[(2~{S})-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
Formula:	C49 H59 N7 O7 S
SMILES:	CC(C)c1ccccc1[CH]2CCCN2C3CC4(CCN(CC4)c5ccc(C(=O)N[S](=O)(=O)c6ccc(NC[CH]7CC[C](C)(O)CC7)c(c6)[N](=O)=O)c(Oc8cnc9[nH]ccc9c8)c5)C3
InChi:	InChI=1S/C49H59N7O7S/c1-32(2)39-7-4-5-8-40(39)43-9-6-22-55(43)36-28-49(29-36)19-23-54(24-20-49)35-10-12-41(45(26-35)63-37-25-34-16-21-50-46(34)52-31-37)47(57)53-64(61,62)38-11-13-42(44(27-38)56(59)60)51-30-33-14-17-48(3,58)18-15-33/h4-5,7-8,10-13,16,21,25-27,31-33,36,43,51,58H,6,9,14-15,17-20,22-24,28-30H2,1-3H3,(H,50,52)(H,53,57)/t33-,43-,48-/m0/s1
Definition date:	2022-01-11
Last modified:	2024-01-12
Release date:	2024-01-17
Identifier:	~{N}-[4-[(4-methyl-4-oxidanyl-cyclohexyl)methylamino]-3-nitro-phenyl]sulfonyl-4-[2-[(2~{S})-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

JTI

JTI
Name:	2-[4-[(2~{S})-3-[[6-chloranyl-1-(2-methoxyethyl)benzimidazol-2-yl]amino]-2-oxidanyl-propoxy]phenyl]ethanenitrile
Formula:	C21 H23 Cl N4 O3
SMILES:	COCCn1c(NC[CH](O)COc2ccc(CC#N)cc2)nc3ccc(Cl)cc13
InChi:	InChI=1S/C21H23ClN4O3/c1-28-11-10-26-20-12-16(22)4-7-19(20)25-21(26)24-13-17(27)14-29-18-5-2-15(3-6-18)8-9-23/h2-7,12,17,27H,8,10-11,13-14H2,1H3,(H,24,25)/t17-/m0/s1
Definition date:	2023-08-09
Last modified:	2024-01-12
Release date:	2024-01-17
Identifier:	2-[4-[(2~{S})-3-[[6-chloranyl-1-(2-methoxyethyl)benzimidazol-2-yl]amino]-2-oxidanyl-propoxy]phenyl]ethanenitrile

JVO

JVO
Name:	2-[4-[(2~{S})-3-[(6-chloranyl-1-propan-2-yl-benzimidazol-2-yl)amino]-2-oxidanyl-propoxy]phenyl]ethanenitrile
Formula:	C21 H23 Cl N4 O2
SMILES:	CC(C)n1c(NC[CH](O)COc2ccc(CC#N)cc2)nc3ccc(Cl)cc13
InChi:	InChI=1S/C21H23ClN4O2/c1-14(2)26-20-11-16(22)5-8-19(20)25-21(26)24-12-17(27)13-28-18-6-3-15(4-7-18)9-10-23/h3-8,11,14,17,27H,9,12-13H2,1-2H3,(H,24,25)/t17-/m0/s1
Definition date:	2023-08-09
Last modified:	2024-01-12
Release date:	2024-01-17
Identifier:	2-[4-[(2~{S})-3-[(6-chloranyl-1-propan-2-yl-benzimidazol-2-yl)amino]-2-oxidanyl-propoxy]phenyl]ethanenitrile

M8R

M8R
Name:	(2~{S})-2-(9~{H}-fluoren-9-ylmethoxycarbonylamino)-3-(4-oxidanylidene-5~{H}-pyrimidin-2-yl)propanoic acid
Formula:	C22 H19 N3 O5
SMILES:	OC(=O)[CH](CC1=NC(=O)CC=N1)NC(=O)OCC2c3ccccc3c4ccccc24
InChi:	InChI=1S/C22H19N3O5/c26-20-9-10-23-19(25-20)11-18(21(27)28)24-22(29)30-12-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,10,17-18H,9,11-12H2,(H,24,29)(H,27,28)/t18-/m0/s1
Definition date:	2022-12-23
Last modified:	2024-01-12
Release date:	2024-01-17
Identifier:	(2~{S})-2-(9~{H}-fluoren-9-ylmethoxycarbonylamino)-3-(4-oxidanylidene-5~{H}-pyrimidin-2-yl)propanoic acid

OBJ

OBJ
Name:	2-(3,4-dichlorophenoxy)-N-(2-sulfanylethyl)acetamide
Formula:	C10 H11 Cl2 N O2 S
SMILES:	C(CNC(=O)COc1cc(c(cc1)Cl)Cl)S
InChi:	InChI=1S/C10H11Cl2NO2S/c11-8-2-1-7(5-9(8)12)15-6-10(14)13-3-4-16/h1-2,5,16H,3-4,6H2,(H,13,14)
Definition date:	2019-06-20
Last modified:	2024-01-12
Release date:	2024-01-17
Identifier:	2-(3,4-dichlorophenoxy)-N-(2-sulfanylethyl)acetamide

7PN

7PN
Name:	N-(1,2-dihydroacenaphthylen-5-yl)-4-fluoranyl-benzamide
Formula:	C19 H14 F N O
SMILES:	Fc1ccc(cc1)C(=O)Nc2ccc3CCc4cccc2c34
InChi:	InChI=1S/C19H14FNO/c20-15-9-6-14(7-10-15)19(22)21-17-11-8-13-5-4-12-2-1-3-16(17)18(12)13/h1-3,6-11H,4-5H2,(H,21,22)
Definition date:	2023-03-06
Last modified:	2024-01-12
Release date:	2024-01-17
Identifier:	~{N}-(1,2-dihydroacenaphthylen-5-yl)-4-fluoranyl-benzamide

7Q0

7Q0
Name:	N-(4-azanyl-1,2-dihydroacenaphthylen-5-yl)-4-fluoranyl-benzamide
Formula:	C19 H15 F N2 O
SMILES:	Nc1cc2CCc3cccc(c1NC(=O)c4ccc(F)cc4)c23
InChi:	InChI=1S/C19H15FN2O/c20-14-8-6-12(7-9-14)19(23)22-18-15-3-1-2-11-4-5-13(17(11)15)10-16(18)21/h1-3,6-10H,4-5,21H2,(H,22,23)
Definition date:	2023-03-06
Last modified:	2024-01-12
Release date:	2024-01-17
Identifier:	~{N}-(4-azanyl-1,2-dihydroacenaphthylen-5-yl)-4-fluoranyl-benzamide

O5L

O5L
Name:	N1-[[4-(4-aminophenyl)sulfanyl-3-(trifluoromethyl)phenyl]methoxy]benzene-1,4-dicarboxamide
Formula:	C22 H18 F3 N3 O3 S
SMILES:	NC(=O)c1ccc(cc1)C(=O)NOCc2ccc(Sc3ccc(N)cc3)c(c2)C(F)(F)F
InChi:	InChI=1S/C22H18F3N3O3S/c23-22(24,25)18-11-13(1-10-19(18)32-17-8-6-16(26)7-9-17)12-31-28-21(30)15-4-2-14(3-5-15)20(27)29/h1-11H,12,26H2,(H2,27,29)(H,28,30)
Definition date:	2023-01-24
Last modified:	2024-01-12
Release date:	2024-01-17
Identifier:	~{N}1-[[4-(4-aminophenyl)sulfanyl-3-(trifluoromethyl)phenyl]methoxy]benzene-1,4-dicarboxamide

7S8

7S8
Name:	[(2R,3S,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-selanyl-phosphinous acid
Formula:	C10 H14 N5 O5 P Se
SMILES:	NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)[SeH])O3
InChi:	InChI=1S/C10H14N5O5PSe/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(20-6)2-19-21(18)22/h3-6,16,18,22H,1-2H2,(H3,11,13,14,17)/t4-,5+,6+,21+/m0/s1
Definition date:	2023-03-09
Last modified:	2024-01-11
Release date:	2024-01-10
Identifier:	[(2~{R},3~{S},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-selanyl-phosphinous acid

8H2

8H2
Name:	[(2R,3S,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-selanyl-phosphinous acid
Formula:
SMILES:	NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)[SeH])O3
InChi:	InChI=1S/C10H14N5O5PSe/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(20-6)2-19-21(18)22/h3-6,16,18,22H,1-2H2,(H3,11,13,14,17)/t4-,5+,6+,21-/m0/s1
Definition date:	2023-03-28
Last modified:	2024-01-11
Release date:	2024-01-10
Identifier:	[(2~{R},3~{S},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-selanyl-phosphinous acid

YIF

YIF
Name:	4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol
Formula:	C17 H21 N O3
SMILES:	OC(c1ccc(O)cc1)C(C)NCCc1ccc(O)cc1
InChi:	InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/t12-,17-/m0/s1
Definition date:	2023-06-19
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol

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

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

UGL

UGL
Name:	(4~{R})-4-(1~{H}-pyrazol-3-ylcarbonylamino)pentanoic acid
Formula:	C9 H13 N3 O3
SMILES:	C[CH](CCC(O)=O)NC(=O)c1cc[nH]n1
InChi:	InChI=1S/C9H13N3O3/c1-6(2-3-8(13)14)11-9(15)7-4-5-10-12-7/h4-6H,2-3H2,1H3,(H,10,12)(H,11,15)(H,13,14)/t6-/m1/s1
Definition date:	2023-09-05
Last modified:	2024-01-05
Release date:	2024-01-10
Identifier:	(4~{R})-4-(1~{H}-pyrazol-3-ylcarbonylamino)pentanoic acid

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

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

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

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

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

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

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