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LW6

LW6
Name:	1H-indole-4-carbaldehyde
Formula:	C9 H7 N O
SMILES:	O=Cc1cccc2[NH]ccc12
InChi:	InChI=1S/C9H7NO/c11-6-7-2-1-3-9-8(7)4-5-10-9/h1-6,10H
Definition date:	2023-08-15
Last modified:	2024-09-27
Release date:	2023-11-08
Identifier:	1H-indole-4-carbaldehyde

LW8

LW8
Name:	trimethyl-[(2S)-1-oxidanyl-1-oxidanylidene-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propan-2-yl]azanium
Formula:	C9 H16 N3 O2 S
SMILES:	C[N+](C)(C)[CH](CC1=CNC(=S)N1)C(O)=O
InChi:	InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1
Definition date:	2019-08-30
Last modified:	2024-09-27
Release date:	2020-08-26
Identifier:	trimethyl-[(2~{S})-1-oxidanyl-1-oxidanylidene-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propan-2-yl]azanium

LWI

LWI
Name:	2-(aminomethyl)-L-phenylalanine
Formula:	C10 H14 N2 O2
SMILES:	NC(Cc1ccccc1CN)C(O)=O
InChi:	InChI=1S/C10H14N2O2/c11-6-8-4-2-1-3-7(8)5-9(12)10(13)14/h1-4,9H,5-6,11-12H2,(H,13,14)/t9-/m0/s1
Definition date:	2020-06-09
Last modified:	2024-09-27
Release date:	2021-03-31
Identifier:	2-(aminomethyl)-L-phenylalanine

LWZ

LWZ
Name:	3,3-bis(sulfanyl)-~{N}-(1~{H}-1,2,3-triazol-4-ylmethyl)propanamide
Formula:	C6 H10 N4 O S2
SMILES:	SC(S)CC(=O)NCc1c[nH]nn1
InChi:	InChI=1S/C6H10N4OS2/c11-5(1-6(12)13)7-2-4-3-8-10-9-4/h3,6,12-13H,1-2H2,(H,7,11)(H,8,9,10)
Definition date:	2019-09-25
Last modified:	2024-09-27
Release date:	2020-08-05
Identifier:	3,3-bis(sulfanyl)-~{N}-(1~{H}-1,2,3-triazol-4-ylmethyl)propanamide

U2M

U2M
Name:	(2S)-2-amino-7-sulfanylheptanoic acid
Formula:	C7 H15 N O2 S
SMILES:	NC(C(O)=O)CCCCCS
InChi:	InChI=1S/C7H15NO2S/c8-6(7(9)10)4-2-1-3-5-11/h6,11H,1-5,8H2,(H,9,10)/t6-/m0/s1
Definition date:	2020-04-09
Last modified:	2024-09-27
Release date:	2021-04-21
Identifier:	(2S)-2-amino-7-sulfanylheptanoic acid

U2X

U2X
Name:	O-(cyclohexylmethyl)-L-tyrosine
Formula:	C16 H23 N O3
SMILES:	O=C(O)C(N)Cc2ccc(OCC1CCCCC1)cc2
InChi:	InChI=1S/C16H23NO3/c17-15(16(18)19)10-12-6-8-14(9-7-12)20-11-13-4-2-1-3-5-13/h6-9,13,15H,1-5,10-11,17H2,(H,18,19)/t15-/m0/s1
Definition date:	2012-01-12
Last modified:	2024-09-27
Identifier:	O-(cyclohexylmethyl)-L-tyrosine

U2Y

U2Y
Name:	{4-[ethyl(methyl)carbamoyl]phenyl}boronic acid
Formula:	C10 H14 B N O3
SMILES:	N(C)(CC)C(=O)c1ccc(B(O)O)cc1
InChi:	InChI=1S/C10H14BNO3/c1-3-12(2)10(13)8-4-6-9(7-5-8)11(14)15/h4-7,14-15H,3H2,1-2H3
Definition date:	2020-04-10
Last modified:	2024-09-27
Release date:	2020-04-22
Identifier:	{4-[ethyl(methyl)carbamoyl]phenyl}boronic acid

U3X

U3X
Name:	4-[(cyclohexylmethyl)amino]-L-phenylalanine
Formula:	C16 H24 N2 O2
SMILES:	O=C(O)C(N)Cc2ccc(NCC1CCCCC1)cc2
InChi:	InChI=1S/C16H24N2O2/c17-15(16(19)20)10-12-6-8-14(9-7-12)18-11-13-4-2-1-3-5-13/h6-9,13,15,18H,1-5,10-11,17H2,(H,19,20)/t15-/m0/s1
Definition date:	2013-05-06
Last modified:	2024-09-27
Release date:	2013-06-19
Identifier:	4-[(cyclohexylmethyl)amino]-L-phenylalanine

U44

U44
Name:	(2R)-2-hydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide
Formula:	C11 H22 N2 O3 S
SMILES:	C(S)CNC(CCNC(=O)C(C(C)(C)C)O)=O
InChi:	InChI=1S/C11H22N2O3S/c1-11(2,3)9(15)10(16)13-5-4-8(14)12-6-7-17/h9,15,17H,4-7H2,1-3H3,(H,12,14)(H,13,16)/t9-/m0/s1
Definition date:	2020-04-16
Last modified:	2024-09-27
Release date:	2020-07-01
Identifier:	(2R)-2-hydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide

U4L

U4L
Name:	(4P)-4-(5-methyl-1H-indazol-4-yl)-6-(2-propanoyl-2,6-diazaspiro[3.4]octan-6-yl)-2-(pyrrolidin-1-yl)pyrimidine-5-carbonitrile
Formula:	C26 H30 N8 O
SMILES:	CCC(=O)N1CC2(CCN(C2)c2nc(nc(c3c(C)ccc4[NH]ncc34)c2C#N)N2CCCC2)C1
InChi:	InChI=1S/C26H30N8O/c1-3-21(35)34-15-26(16-34)8-11-33(14-26)24-18(12-27)23(29-25(30-24)32-9-4-5-10-32)22-17(2)6-7-20-19(22)13-28-31-20/h6-7,13H,3-5,8-11,14-16H2,1-2H3,(H,28,31)
Definition date:	2022-08-04
Last modified:	2024-09-27
Release date:	2022-08-17
Identifier:	(4P)-4-(5-methyl-1H-indazol-4-yl)-6-(2-propanoyl-2,6-diazaspiro[3.4]octan-6-yl)-2-(pyrrolidin-1-yl)pyrimidine-5-carbonitrile

U4U

U4U
Name:	1-[(5S,9P,12aR)-9-(2-chloro-6-hydroxyphenyl)-8-ethynyl-10-fluoro-3,4,12,12a-tetrahydro-6H-pyrazino[2,1-c][1,4]benzoxazepin-2(1H)-yl]propan-1-one
Formula:	C23 H22 Cl F N2 O3
SMILES:	Oc1cccc(Cl)c1c1c(C#C)cc2CN3CCN(CC3COc2c1F)C(=O)CC
InChi:	InChI=1S/C23H22ClFN2O3/c1-3-14-10-15-11-26-8-9-27(19(29)4-2)12-16(26)13-30-23(15)22(25)20(14)21-17(24)6-5-7-18(21)28/h1,5-7,10,16,28H,4,8-9,11-13H2,2H3/t16-/m1/s1
Definition date:	2022-08-04
Last modified:	2024-09-27
Release date:	2022-08-17
Identifier:	1-[(5S,9P,12aR)-9-(2-chloro-6-hydroxyphenyl)-8-ethynyl-10-fluoro-3,4,12,12a-tetrahydro-6H-pyrazino[2,1-c][1,4]benzoxazepin-2(1H)-yl]propan-1-one

U50

U50
Name:	2-{[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl}-4-chloro-1-methyl-N-(1-propanoylazetidin-3-yl)-1H-imidazole-5-carboxamide
Formula:	C23 H29 Cl2 N7 O2
SMILES:	CCC(=O)N1CC(C1)NC(=O)c1c(Cl)nc(CNc2n[NH]c3cc(Cl)c(cc32)C(C)(C)C)n1C
InChi:	InChI=1S/C23H29Cl2N7O2/c1-6-18(33)32-10-12(11-32)27-22(34)19-20(25)28-17(31(19)5)9-26-21-13-7-14(23(2,3)4)15(24)8-16(13)29-30-21/h7-8,12H,6,9-11H2,1-5H3,(H,27,34)(H2,26,29,30)
Definition date:	2022-08-04
Last modified:	2024-09-27
Release date:	2022-08-17
Identifier:	2-{[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl}-4-chloro-1-methyl-N-(1-propanoylazetidin-3-yl)-1H-imidazole-5-carboxamide

U54

U54
Name:	(1S,2R,3R,4R,5R)-5-[8-[4-(4-azanylbutyl)-1,2,3-triazol-1-yl]octylamino]-4-(hydroxymethyl)cyclohexane-1,2,3-triol
Formula:	C21 H41 N5 O4
SMILES:	NCCCCc1cn(CCCCCCCCN[CH]2C[CH](O)[CH](O)[CH](O)[CH]2CO)nn1
InChi:	InChI=1S/C21H41N5O4/c22-10-6-5-9-16-14-26(25-24-16)12-8-4-2-1-3-7-11-23-18-13-19(28)21(30)20(29)17(18)15-27/h14,17-21,23,27-30H,1-13,15,22H2/t17-,18+,19-,20+,21+/m0/s1
Definition date:	2023-01-25
Last modified:	2024-09-27
Release date:	2023-09-13
Identifier:	(1~{S},2~{R},3~{R},4~{R},5~{R})-5-[8-[4-(4-azanylbutyl)-1,2,3-triazol-1-yl]octylamino]-4-(hydroxymethyl)cyclohexane-1,2,3-triol

U5G

U5G
Name:	boceprevir (bound form)
Formula:	C27 H47 N5 O5
SMILES:	C(=O)(NC(C)(C)C)NC(C(C)(C)C)C(N1CC3C(C1C(=O)NC(CC2CCC2)C(O)C(=O)N)C3(C)C)=O
InChi:	InChI=1S/C27H47N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-20,33H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16-,17-,18-,19+,20+/m0/s1
Synonyms:	(1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl]-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
Definition date:	2020-04-23
Last modified:	2024-09-27
Release date:	2020-05-06
Identifier:	(1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl]-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

U5P

U5P
Name:	URIDINE-5'-MONOPHOSPHATE
Formula:	C9 H13 N2 O9 P
SMILES:	O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)COP(=O)(O)O
InChi:	InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	5'-uridylic acid

U67

U67
Name:	4-methylpentan-1-amine
Formula:	C6 H15 N
SMILES:	CC(C)CCCN
InChi:	InChI=1S/C6H15N/c1-6(2)4-3-5-7/h6H,3-5,7H2,1-2H3
Definition date:	2020-04-27
Last modified:	2024-09-27
Release date:	2020-09-02
Identifier:	4-methylpentan-1-amine

U6B

U6B
Name:	4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]OXANE-4-CARBOXAMIDE
Formula:	C22 H24 N4 O2
SMILES:	O=C(NC(C=[N@H])Cc2ccc(c1ccc(C#N)cc1)cc2)C3(N)CCOCC3
InChi:	InChI=1S/C22H24N4O2/c23-14-17-3-7-19(8-4-17)18-5-1-16(2-6-18)13-20(15-24)26-21(27)22(25)9-11-28-12-10-22/h1-8,15,20,24H,9-13,25H2,(H,26,27)/b24-15+/t20-/m0/s1
Definition date:	2013-10-31
Last modified:	2024-09-27
Release date:	2014-03-19
Identifier:	4-amino-N-[(2S,3E)-1-(4'-cyanobiphenyl-4-yl)-3-iminopropan-2-yl]tetrahydro-2H-pyran-4-carboxamide

U6Y

U6Y
Name:	benzyl {(3S)-1-[(2S)-1-({(2S,3R)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidin-3-yl}carbamate
Formula:	C29 H41 N5 O7
SMILES:	CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)C(=O)NC1CC1)N1CC(CC1=O)NC(=O)OCc1ccccc1
InChi:	InChI=1S/C29H41N5O7/c1-17(2)12-23(34-15-21(14-24(34)35)32-29(40)41-16-18-6-4-3-5-7-18)27(38)33-22(13-19-10-11-30-26(19)37)25(36)28(39)31-20-8-9-20/h3-7,17,19-23,25,36H,8-16H2,1-2H3,(H,30,37)(H,31,39)(H,32,40)(H,33,38)/t19-,21-,22-,23-,25+/m0/s1
Definition date:	2022-08-08
Last modified:	2024-09-27
Release date:	2023-04-05
Identifier:	benzyl {(3S)-1-[(2S)-1-({(2S,3R)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-5-oxopyrrolidin-3-yl}carbamate

U76

U76
Name:	(3,5-difluorophenyl)methyl {(3S)-1-[(2S)-1-({(2S,3R)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl}carbamate
Formula:	C30 H41 F2 N5 O7
SMILES:	O=C1NCCC1CC(NC(=O)C(CC(C)C)N1CC(CCC1=O)NC(=O)OCc1cc(F)cc(F)c1)C(O)C(=O)NC1CC1
InChi:	InChI=1S/C30H41F2N5O7/c1-16(2)9-24(28(41)36-23(12-18-7-8-33-27(18)40)26(39)29(42)34-21-3-4-21)37-14-22(5-6-25(37)38)35-30(43)44-15-17-10-19(31)13-20(32)11-17/h10-11,13,16,18,21-24,26,39H,3-9,12,14-15H2,1-2H3,(H,33,40)(H,34,42)(H,35,43)(H,36,41)/t18-,22-,23-,24-,26+/m0/s1
Definition date:	2022-08-08
Last modified:	2024-09-27
Release date:	2023-04-05
Identifier:	(3,5-difluorophenyl)methyl {(3S)-1-[(2S)-1-({(2S,3R)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl}carbamate

9GE

9GE
Name:	(~{E})-13-methyltetradec-2-enoic acid
Formula:	C15 H28 O2
SMILES:	CC(C)CCCCCCCCCC=CC(O)=O
InChi:	InChI=1S/C15H28O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17/h11,13-14H,3-10,12H2,1-2H3,(H,16,17)/b13-11+
Definition date:	2017-05-18
Last modified:	2024-09-27
Release date:	2017-11-15
Identifier:	(~{E})-13-methyltetradec-2-enoic acid

9GI

9GI
Name:	benzyl [(2S,3R)-3-tert-butoxy-1-{[(2S)-3-cyclohexyl-1-oxo-1-(2-{[(3S)-2-oxopyrrolidin-3-yl]methyl}-2-propanoylhydrazinyl)propan-2-yl]amino}-1-oxobutan-2-yl]carbamate (non-preferred name)
Formula:	C33 H51 N5 O7
SMILES:	CC(C)(C)OC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC1CCCCC1)C(=O)NN(CC1CCNC1=O)C(=O)CC
InChi:	InChI=1S/C33H51N5O7/c1-6-27(39)38(20-25-17-18-34-29(25)40)37-30(41)26(19-23-13-9-7-10-14-23)35-31(42)28(22(2)45-33(3,4)5)36-32(43)44-21-24-15-11-8-12-16-24/h8,11-12,15-16,22-23,25-26,28H,6-7,9-10,13-14,17-21H2,1-5H3,(H,34,40)(H,35,42)(H,36,43)(H,37,41)/t22-,25+,26+,28+/m1/s1
Definition date:	2021-10-13
Last modified:	2024-09-27
Release date:	2023-04-12
Identifier:	benzyl [(2S,3R)-3-tert-butoxy-1-{[(2S)-3-cyclohexyl-1-oxo-1-(2-{[(3S)-2-oxopyrrolidin-3-yl]methyl}-2-propanoylhydrazinyl)propan-2-yl]amino}-1-oxobutan-2-yl]carbamate (non-preferred name)

9GU

9GU
Name:	(1H-1,2,3-triazol-1-yl){4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}methanone
Formula:	C14 H14 F3 N5 O
SMILES:	C1N(CCN(C1)C(n2nncc2)=O)c3ccc(C(F)(F)F)cc3
InChi:	InChI=1S/C14H14F3N5O/c15-14(16,17)11-1-3-12(4-2-11)20-7-9-21(10-8-20)13(23)22-6-5-18-19-22/h1-6H,7-10H2
Definition date:	2018-04-20
Last modified:	2024-09-27
Release date:	2018-11-21
Identifier:	(1H-1,2,3-triazol-1-yl){4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}methanone

U88

U88
Name:	5-nitro-1,3-thiazole
Formula:	C3 H2 N2 O2 S
SMILES:	O=[N](=O)c1scnc1
InChi:	InChI=1S/C3H2N2O2S/c6-5(7)3-1-4-2-8-3/h1-2H
Synonyms:	halicin
Definition date:	2021-01-28
Last modified:	2024-09-27
Release date:	2021-03-03
Identifier:	5-nitro-1,3-thiazole

9HA

9HA
Name:	benzyl [(2S,3R)-1-({(2S)-1-[2-acetyl-2-(3-amino-3-oxopropyl)hydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl}amino)-3-tert-butoxy-1-oxobutan-2-yl]carbamate (non-preferred name)
Formula:	C30 H47 N5 O7
SMILES:	CC(=O)N(CCC(N)=O)NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)CC1CCCCC1
InChi:	InChI=1S/C30H47N5O7/c1-20(42-30(3,4)5)26(33-29(40)41-19-23-14-10-7-11-15-23)28(39)32-24(18-22-12-8-6-9-13-22)27(38)34-35(21(2)36)17-16-25(31)37/h7,10-11,14-15,20,22,24,26H,6,8-9,12-13,16-19H2,1-5H3,(H2,31,37)(H,32,39)(H,33,40)(H,34,38)/t20-,24+,26+/m1/s1
Definition date:	2021-10-13
Last modified:	2024-09-27
Release date:	2023-04-12
Identifier:	benzyl [(2S,3R)-1-({(2S)-1-[2-acetyl-2-(3-amino-3-oxopropyl)hydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl}amino)-3-tert-butoxy-1-oxobutan-2-yl]carbamate (non-preferred name)

9HB

9HB
Name:	Dimethyl fumarate
Formula:	C6 H10 O4
SMILES:	COC(=O)CCC(=O)OC
InChi:	InChI=1S/C6H10O4/c1-9-5(7)3-4-6(8)10-2/h3-4H2,1-2H3
Definition date:	2017-05-19
Last modified:	2024-09-27
Release date:	2018-05-30
Identifier:	dimethyl butanedioate

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