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A1AJA

A1AJA
Name:	1-({(2P)-1-{(1R)-1-(2-bromophenyl)-3-[5-(methanesulfonamido)-2-methylanilino]-3-oxopropyl}-2-[3-(4-chlorophenoxy)phenyl]-1H-1,3-benzimidazol-6-yl}methyl)-N-methyl-D-prolinamide
Formula:	C43 H42 Br Cl N6 O5 S
SMILES:	CS(=O)(=O)Nc1cc(NC(=O)CC(c2ccccc2Br)n2c3cc(CN4CCCC4C(=O)NC)ccc3nc2c2cccc(Oc3ccc(Cl)cc3)c2)c(C)cc1
InChi:	InChI=1S/C43H42BrClN6O5S/c1-27-13-17-31(49-57(3,54)55)24-37(27)47-41(52)25-39(34-10-4-5-11-35(34)44)51-40-22-28(26-50-21-7-12-38(50)43(53)46-2)14-20-36(40)48-42(51)29-8-6-9-33(23-29)56-32-18-15-30(45)16-19-32/h4-6,8-11,13-20,22-24,38-39,49H,7,12,21,25-26H2,1-3H3,(H,46,53)(H,47,52)
Definition date:	2024-04-02
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	1-({(2P)-1-{(1R)-1-(2-bromophenyl)-3-[5-(methanesulfonamido)-2-methylanilino]-3-oxopropyl}-2-[3-(4-chlorophenoxy)phenyl]-1H-1,3-benzimidazol-6-yl}methyl)-N-methyl-D-prolinamide

A1AJB

A1AJB
Name:	(1P)-N~3'~-[(2S)-3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]-N~3~,N~3~-diethyl-4-fluoro-5'-{[4-(4-phenylbutyl)piperazin-1-yl]methyl}[1,1'-biphenyl]-3,3'-dicarboxamide
Formula:	C43 H58 F N5 O3
SMILES:	CCN(CC)C(=O)c1cc(ccc1F)c1cc(cc(c1)C(=O)NC(CC1CCCCC1)C(=O)NC)CN1CCN(CCCCc2ccccc2)CC1
InChi:	InChI=1S/C43H58FN5O3/c1-4-49(5-2)43(52)38-30-35(19-20-39(38)44)36-26-34(31-48-24-22-47(23-25-48)21-13-12-16-32-14-8-6-9-15-32)27-37(29-36)41(50)46-40(42(51)45-3)28-33-17-10-7-11-18-33/h6,8-9,14-15,19-20,26-27,29-30,33,40H,4-5,7,10-13,16-18,21-25,28,31H2,1-3H3,(H,45,51)(H,46,50)
Definition date:	2024-04-02
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	(1P)-N~3'~-[(2S)-3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]-N~3~,N~3~-diethyl-4-fluoro-5'-{[4-(4-phenylbutyl)piperazin-1-yl]methyl}[1,1'-biphenyl]-3,3'-dicarboxamide

A1APF

A1APF
Name:	(5P)-2-amino-5-(1-methyl-1H-pyrazol-4-yl)-N-{(1R,2S)-2-[(4'-{2-[4-(2-oxoethyl)piperazin-1-yl]propan-2-yl}[1,1'-biphenyl]-4-yl)methoxy]cyclopentyl}pyridine-3-carboxamide
Formula:	C37 H45 N7 O3
SMILES:	Cn1cc(cn1)c1cnc(N)c(c1)C(=O)NC1CCCC1OCc1ccc(cc1)c1ccc(cc1)C(C)(C)N1CCN(CC=O)CC1
InChi:	InChI=1S/C37H45N7O3/c1-37(2,44-17-15-43(16-18-44)19-20-45)31-13-11-28(12-14-31)27-9-7-26(8-10-27)25-47-34-6-4-5-33(34)41-36(46)32-21-29(22-39-35(32)38)30-23-40-42(3)24-30/h7-14,20-24,33-34H,4-6,15-19,25H2,1-3H3,(H2,38,39)(H,41,46)/t33-,34+/m1/s1
Definition date:	2024-04-22
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	(5P)-2-amino-5-(1-methyl-1H-pyrazol-4-yl)-N-{(1R,2S)-2-[(4'-{2-[4-(2-oxoethyl)piperazin-1-yl]propan-2-yl}[1,1'-biphenyl]-4-yl)methoxy]cyclopentyl}pyridine-3-carboxamide

A1AVU

A1AVU
Name:	(3S)-4-fluoro-L-valine
Formula:	C5 H10 F N O2
SMILES:	CC(CF)C(N)C(=O)O
InChi:	InChI=1S/C5H10FNO2/c1-3(2-6)4(7)5(8)9/h3-4H,2,7H2,1H3,(H,8,9)/t3-,4+/m1/s1
Definition date:	2024-06-24
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	(3S)-4-fluoro-L-valine

A1BA2

A1BA2
Name:	(6R)-3,4-dichloro-6-hydroxycyclohex-3-en-1-one
Formula:	C6 H6 Cl2 O2
SMILES:	ClC=1CC(=O)C(O)CC=1Cl
InChi:	InChI=1S/C6H6Cl2O2/c7-3-1-5(9)6(10)2-4(3)8/h5,9H,1-2H2/t5-/m1/s1
Definition date:	2024-09-26
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	(6R)-3,4-dichloro-6-hydroxycyclohex-3-en-1-one

A1BB6

A1BB6
Name:	3-chloro-6-(4-methylpiperazin-1-yl)-4-(pyridin-4-yl)pyridazine
Formula:	C14 H16 Cl N5
SMILES:	CN1CCN(CC1)c1nnc(Cl)c(c1)c1ccncc1
InChi:	InChI=1S/C14H16ClN5/c1-19-6-8-20(9-7-19)13-10-12(14(15)18-17-13)11-2-4-16-5-3-11/h2-5,10H,6-9H2,1H3
Definition date:	2024-10-03
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	3-chloro-6-(4-methylpiperazin-1-yl)-4-(pyridin-4-yl)pyridazine

A1D5Y

A1D5Y
Name:	(1~{S})-1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanol
Formula:	C19 H24 N2 O S
SMILES:	C[CH](O)c1ccc2Sc3ccccc3N(CCCN(C)C)c2c1
InChi:	InChI=1S/C19H24N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13-14,22H,6,11-12H2,1-3H3/t14-/m0/s1
Definition date:	2024-02-04
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	(1~{S})-1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanol

A1D5Z

A1D5Z
Name:	(1~{R})-1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanol
Formula:	C19 H24 N2 O S
SMILES:	C[CH](O)c1ccc2Sc3ccccc3N(CCCN(C)C)c2c1
InChi:	InChI=1S/C19H24N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13-14,22H,6,11-12H2,1-3H3/t14-/m1/s1
Definition date:	2024-02-04
Last modified:	2024-10-04
Release date:	2024-10-09
Identifier:	(1~{R})-1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanol

KTO

KTO
Name:	(1~{S},5~{R})-9-oxidanyl-9-azabicyclo[3.3.1]nonan-3-one
Formula:	C8 H13 N O2
SMILES:	ON1[CH]2CCC[CH]1CC(=O)C2
InChi:	InChI=1S/C8H13NO2/c10-8-4-6-2-1-3-7(5-8)9(6)11/h6-7,11H,1-5H2/t6-,7+
Definition date:	2016-05-12
Last modified:	2024-10-03
Release date:	2016-09-14
Identifier:	(1~{S},5~{R})-9-oxidanyl-9-azabicyclo[3.3.1]nonan-3-one

W3T

W3T
Name:	1-[(1~{S},5~{R})-3-[7-(8-ethynyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone
Formula:	C35 H33 F3 N6 O3
SMILES:	CC(=O)N1[CH]2CC[CH]1CN(C2)c3nc(OC[C]45CCCN4C[CH](F)C5)nc6c(F)c(ncc36)c7cc(O)cc8ccc(F)c(C#C)c78
InChi:	InChI=1S/C35H33F3N6O3/c1-3-25-28(37)8-5-20-11-24(46)12-26(29(20)25)31-30(38)32-27(14-39-31)33(42-16-22-6-7-23(17-42)44(22)19(2)45)41-34(40-32)47-18-35-9-4-10-43(35)15-21(36)13-35/h1,5,8,11-12,14,21-23,46H,4,6-7,9-10,13,15-18H2,2H3/t21-,22-,23+,35+/m1/s1
Definition date:	2023-09-19
Last modified:	2024-10-02
Release date:	2024-09-11
Identifier:	1-[(1~{S},5~{R})-3-[7-(8-ethynyl-7-fluoranyl-3-oxidanyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone

XT9

XT9
Name:	6beta-amino-17-propyl-5alpha,9alpha,13alpha-4,5-epoxymorphinan-3,14-diol
Formula:	C19 H26 N2 O3
SMILES:	Oc1ccc2CC3N(CCC45C(Oc1c24)C(N)CCC35O)CCC
InChi:	InChI=1S/C19H26N2O3/c1-2-8-21-9-7-18-15-11-3-4-13(22)16(15)24-17(18)12(20)5-6-19(18,23)14(21)10-11/h3-4,12,14,17,22-23H,2,5-10,20H2,1H3/t12-,14+,17+,18-,19-/m1/s1
Definition date:	2022-12-07
Last modified:	2024-10-02
Release date:	2023-12-06
Identifier:	6beta-amino-17-propyl-5alpha,9alpha,13alpha-4,5-epoxymorphinan-3,14-diol

YRV

YRV
Name:	S-[(3-methylphenyl)methyl]-L-cysteine
Formula:	C11 H15 N O2 S
SMILES:	O=C(O)C(N)CSCc1cccc(C)c1
InChi:	InChI=1S/C11H15NO2S/c1-8-3-2-4-9(5-8)6-15-7-10(12)11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)/t10-/m0/s1
Definition date:	2021-03-29
Last modified:	2024-10-02
Release date:	2024-04-24
Identifier:	S-[(3-methylphenyl)methyl]-L-cysteine

NIO

NIO
Name:	NICOTINIC ACID
Formula:	C6 H5 N O2
SMILES:	O=C(O)c1cccnc1
InChi:	InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
Definition date:	1999-07-08
Last modified:	2024-10-02
Identifier:	pyridine-3-carboxylic acid

LBY

LBY
Name:	N~6~-(tert-butoxycarbonyl)-L-lysine
Formula:	C11 H22 N2 O4
SMILES:	O=C(OC(C)(C)C)NCCCCC(C(=O)O)N
InChi:	InChI=1S/C11H22N2O4/c1-11(2,3)17-10(16)13-7-5-4-6-8(12)9(14)15/h8H,4-7,12H2,1-3H3,(H,13,16)(H,14,15)/t8-/m0/s1
Definition date:	2005-07-05
Last modified:	2024-10-02
Identifier:	N~6~-(tert-butoxycarbonyl)-L-lysine

K5L

K5L
Name:	(2~{R})-2-azanyl-3-(3-oxidanyl-3-oxidanylidene-propanoyl)oxy-propanoic acid
Formula:	C6 H9 N O6
SMILES:	N[CH](COC(=O)CC(O)=O)C(O)=O
InChi:	InChI=1S/C6H9NO6/c7-3(6(11)12)2-13-5(10)1-4(8)9/h3H,1-2,7H2,(H,8,9)(H,11,12)/t3-/m1/s1
Definition date:	2017-01-25
Last modified:	2024-10-02
Release date:	2018-01-24
Identifier:	(2~{R})-2-azanyl-3-(3-oxidanyl-3-oxidanylidene-propanoyl)oxy-propanoic acid

I6W

I6W
Name:	ethyl 5'-formyl[2,2'-bipyridine]-5-carboxylate
Formula:	C14 H12 N2 O4
SMILES:	O=C(OCC)c1cnc(cc1)c1ncc(C=O)cc1
InChi:	InChI=1S/C14H12N2O4/c1-2-20-14(19)10-4-6-12(16-8-10)11-5-3-9(7-15-11)13(17)18/h3-8H,2H2,1H3,(H,17,18)
Definition date:	2022-01-20
Last modified:	2024-10-02
Release date:	2022-04-20
Identifier:	ethyl 5'-formyl[2,2'-bipyridine]-5-carboxylate

I77

I77
Name:	5'-(hydrazinecarbonyl)[2,2'-bipyridine]-5-carboxamide
Formula:	C12 H11 N5 O2
SMILES:	NC(=O)c1cnc(cc1)c1ccc(cn1)C(=O)NN
InChi:	InChI=1S/C12H11N5O2/c13-11(18)7-1-3-9(15-5-7)10-4-2-8(6-16-10)12(19)17-14/h1-6H,14H2,(H2,13,18)(H,17,19)
Definition date:	2022-01-20
Last modified:	2024-10-02
Release date:	2022-04-20
Identifier:	5'-(hydrazinecarbonyl)[2,2'-bipyridine]-5-carboxamide

A1ADY

A1ADY
Name:	(2~{S})-2-azanyl-3-[2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]propan-1-ol
Formula:	C9 H10 N2 O4
SMILES:	O=[N+]([O-])c1ccccc1CC(N)C(=O)O
InChi:	InChI=1S/C9H10N2O4/c10-7(9(12)13)5-6-3-1-2-4-8(6)11(14)15/h1-4,7H,5,10H2,(H,12,13)/t7-/m0/s1
Definition date:	2024-01-29
Last modified:	2024-10-02
Release date:	2024-03-13
Identifier:	2-nitro-L-phenylalanine

A1ADZ

A1ADZ
Name:	(2S)-2-amino-3-(2-methoxyphenyl)propan-1-ol
Formula:	C10 H13 N O3
SMILES:	COc1ccccc1CC(N)C(=O)O
InChi:	InChI=1S/C10H13NO3/c1-14-9-5-3-2-4-7(9)6-8(11)10(12)13/h2-5,8H,6,11H2,1H3,(H,12,13)/t8-/m0/s1
Definition date:	2024-01-29
Last modified:	2024-10-02
Release date:	2024-03-13
Identifier:	2-methoxy-L-phenylalanine

A1L0C

A1L0C
Name:	[(1R)-1-[(1-cyclohexyl-1,2,3-triazol-4-yl)carbonylamino]-3-methyl-butyl]boronic acid
Formula:	C14 H25 B N4 O3
SMILES:	CC(C)C[CH](NC(=O)c1cn(nn1)C2CCCCC2)B(O)O
InChi:	InChI=1S/C14H25BN4O3/c1-10(2)8-13(15(21)22)16-14(20)12-9-19(18-17-12)11-6-4-3-5-7-11/h9-11,13,21-22H,3-8H2,1-2H3,(H,16,20)/t13-/m0/s1
Definition date:	2024-04-09
Last modified:	2024-10-02
Release date:	2024-07-31
Identifier:	[(1~{R})-1-[(1-cyclohexyl-1,2,3-triazol-4-yl)carbonylamino]-3-methyl-butyl]boronic acid

A1L0D

A1L0D
Name:	[(~{R})-cyclohexyl-[(1-cyclohexyl-1,2,3-triazol-4-yl)carbonylamino]methyl]boronic acid
Formula:	C16 H27 B N4 O3
SMILES:	OB(O)[CH](NC(=O)c1cn(nn1)C2CCCCC2)C3CCCCC3
InChi:	InChI=1S/C16H27BN4O3/c22-16(18-15(17(23)24)12-7-3-1-4-8-12)14-11-21(20-19-14)13-9-5-2-6-10-13/h11-13,15,23-24H,1-10H2,(H,18,22)/t15-/m0/s1
Definition date:	2024-04-09
Last modified:	2024-10-02
Release date:	2024-07-31
Identifier:	[(~{R})-cyclohexyl-[(1-cyclohexyl-1,2,3-triazol-4-yl)carbonylamino]methyl]boronic acid

ZXW

ZXW
Name:	5'-O-[(S)-{[(R)-{[(R)-[(2-{[(2S)-2-amino-3-oxopropyl]amino}-2-oxoethyl)sulfanyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine
Formula:	C15 H24 N7 O15 P3 S
SMILES:	NC(CNC(CSP(OP(OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)(=O)O)(O)=O)=O)C=O
InChi:	InChI=1S/C15H24N7O15P3S/c16-6(15(26)27)1-18-8(23)3-41-40(32,33)37-39(30,31)36-38(28,29)34-2-7-10(24)11(25)14(35-7)22-5-21-9-12(17)19-4-20-13(9)22/h4-7,10-11,14,24-25H,1-3,16H2,(H,18,23)(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H2,17,19,20)/t6-,7+,10+,11+,14+/m0/s1
Definition date:	2018-01-18
Last modified:	2024-09-27
Release date:	2018-08-22
Identifier:	5'-O-[(S)-{[(R)-{[(R)-[(2-{[(2S)-2-amino-3-oxopropyl]amino}-2-oxoethyl)sulfanyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine

XF8

XF8
Name:	(2-methyl-2-phenylsulfanyl-propyl) ~{N}-[(2~{S})-1-[[(2~{S},3~{S})-3-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
Formula:	C28 H42 N4 O9 S2
SMILES:	CC(C)CC(NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)(C(=O)NC1CC1)S(=O)(=O)O
InChi:	InChI=1S/C28H42N4O9S2/c1-17(2)14-21(31-26(36)41-16-27(3,4)42-20-8-6-5-7-9-20)24(34)32-22(15-18-12-13-29-23(18)33)28(37,43(38,39)40)25(35)30-19-10-11-19/h5-9,17-19,21-22,37H,10-16H2,1-4H3,(H,29,33)(H,30,35)(H,31,36)(H,32,34)(H,38,39,40)/t18-,21-,22-,28-/m0/s1
Definition date:	2022-11-14
Last modified:	2024-09-27
Release date:	2022-11-23
Identifier:	(2S,3S)-1-(cyclopropylamino)-2-hydroxy-3-[(N-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucyl)amino]-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butane-2-sulfonic acid

J00

J00
Name:	2-[(3S)-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]prop-2-enoic acid
Formula:	C10 H9 B O4
SMILES:	OB1O[CH](C(=C)C(O)=O)c2ccccc12
InChi:	InChI=1S/C10H9BO4/c1-6(10(12)13)9-7-4-2-3-5-8(7)11(14)15-9/h2-5,9,14H,1H2,(H,12,13)/t9-/m1/s1
Synonyms:	(S)-2-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acrylic acid
Definition date:	2021-03-08
Last modified:	2024-09-27
Release date:	2021-08-04
Identifier:	2-[(3~{S})-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]prop-2-enoic acid

YDB

YDB
Name:	1-[(2R)-2-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}-2-boronoethyl]-1H-1,2,3-triazole-4-carboxylic acid
Formula:	C9 H12 B N7 O5 S2
SMILES:	O=C(CSc1nnc(N)s1)NC(Cn1cc(nn1)C(=O)O)B(O)O
InChi:	InChI=1S/C9H12BN7O5S2/c11-8-14-15-9(24-8)23-3-6(18)12-5(10(21)22)2-17-1-4(7(19)20)13-16-17/h1,5,21-22H,2-3H2,(H2,11,14)(H,12,18)(H,19,20)/t5-/m0/s1
Definition date:	2023-01-25
Last modified:	2024-09-27
Release date:	2023-07-05
Identifier:	1-[(2R)-2-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}-2-boronoethyl]-1H-1,2,3-triazole-4-carboxylic acid

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