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OEM

OEM
Name:	N-methyl-D-aspartic acid
Formula:	C5 H9 N O4
SMILES:	O=C(O)C(NC)CC(=O)O
InChi:	InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
Definition date:	2010-08-17
Last modified:	2024-09-27
Identifier:	N-methyl-D-aspartic acid

UHN

UHN
Name:	4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzaldehyde
Formula:	C16 H22 N2 O3 S
SMILES:	O=Cc1ccc(cc1)[S](=O)(=O)N2CCC(CC2)N3CCCC3
InChi:	InChI=1S/C16H22N2O3S/c19-13-14-3-5-16(6-4-14)22(20,21)18-11-7-15(8-12-18)17-9-1-2-10-17/h3-6,13,15H,1-2,7-12H2
Definition date:	2021-02-23
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzaldehyde

YWX

YWX
Name:	2-{3-[(Z)-iminomethyl]-1H-1,2,4-triazol-1-yl}-1-{(3M)-3-[2-(trifluoromethyl)phenyl]-6H-pyrrolo[3,4-b]pyridin-6-yl}ethan-1-one
Formula:	C19 H13 F3 N6 O
SMILES:	O=C(Cn1cnc(C=N)n1)n1cc2cc(cnc2c1)c1ccccc1C(F)(F)F
InChi:	InChI=1S/C19H13F3N6O/c20-19(21,22)15-4-2-1-3-14(15)12-5-13-8-27(9-16(13)24-7-12)18(29)10-28-11-25-17(6-23)26-28/h1-9,11,23H,10H2/b23-6-
Synonyms:	inhibitor CT1, bound form
Definition date:	2023-03-02
Last modified:	2024-09-27
Release date:	2023-07-12
Identifier:	2-{3-[(Z)-iminomethyl]-1H-1,2,4-triazol-1-yl}-1-{(3M)-3-[2-(trifluoromethyl)phenyl]-6H-pyrrolo[3,4-b]pyridin-6-yl}ethan-1-one

J3N

J3N
Name:	1-[(3~{R})-3-[4-azanyl-3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
Formula:	C20 H22 N8 O
SMILES:	CCC(=O)N1CCC[CH](C1)n2nc(c3cnc4[nH]ccc4c3)c5c(N)ncnc25
InChi:	InChI=1S/C20H22N8O/c1-2-15(29)27-7-3-4-14(10-27)28-20-16(18(21)24-11-25-20)17(26-28)13-8-12-5-6-22-19(12)23-9-13/h5-6,8-9,11,14H,2-4,7,10H2,1H3,(H,22,23)(H2,21,24,25)/t14-/m1/s1
Definition date:	2019-01-18
Last modified:	2024-09-27
Release date:	2019-05-22
Identifier:	1-[(3~{R})-3-[4-azanyl-3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one

BUA

BUA
Name:	butanoic acid
Formula:	C4 H8 O2
SMILES:	CCCC(O)=O
InChi:	InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	butanoic acid

ZL7

ZL7
Name:	(2R,3S)-N-cyclopropyl-3-{[(2R)-3-(cyclopropylmethanesulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanoyl]amino}-2-hydroxypentanamide (non-preferred name)
Formula:	C23 H31 F4 N3 O5 S
SMILES:	OC(C(CC)NC(=O)C(CS(=O)(=O)CC1CC1)NC(c1ccc(F)cc1)C(F)(F)F)C(=O)NC1CC1
InChi:	InChI=1S/C23H31F4N3O5S/c1-2-17(19(31)22(33)28-16-9-10-16)30-21(32)18(12-36(34,35)11-13-3-4-13)29-20(23(25,26)27)14-5-7-15(24)8-6-14/h5-8,13,16-20,29,31H,2-4,9-12H2,1H3,(H,28,33)(H,30,32)/t17-,18-,19+,20-/m0/s1
Definition date:	2021-05-04
Last modified:	2024-09-27
Release date:	2021-05-12
Identifier:	(2R,3S)-N-cyclopropyl-3-{[(2R)-3-(cyclopropylmethanesulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanoyl]amino}-2-hydroxypentanamide (non-preferred name)

UVT

UVT
Name:	4-[(2~{S})-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde
Formula:	C12 H15 N O3 S
SMILES:	C[CH]1CCCN1[S](=O)(=O)c2ccc(C=O)cc2
InChi:	InChI=1S/C12H15NO3S/c1-10-3-2-8-13(10)17(15,16)12-6-4-11(9-14)5-7-12/h4-7,9-10H,2-3,8H2,1H3/t10-/m0/s1
Definition date:	2021-03-23
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	4-[(2~{S})-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde

QVA

QVA
Name:	(2S,3R)-2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-3-hydroxybutanedioic acid
Formula:	C7 H11 N O7 S
SMILES:	NC(CSC(C(O)=O)C(O)C(O)=O)C(O)=O
InChi:	InChI=1S/C7H11NO7S/c8-2(5(10)11)1-16-4(7(14)15)3(9)6(12)13/h2-4,9H,1,8H2,(H,10,11)(H,12,13)(H,14,15)/t2-,3-,4-/m0/s1
Definition date:	2019-12-20
Last modified:	2024-09-27
Release date:	2020-12-30
Identifier:	(2S,3R)-2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-3-hydroxybutanedioic acid

VQN

VQN
Name:	(phenylmethyl) ~{N}-[(2~{R})-1-[[(~{Z},2~{S})-5-[4-[[1-[2-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]-6-fluoranyl-1,3-bis(oxidanylidene)isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxidanylidene-1-[(3~{R})-2-oxidanylidenepyrrolidin-3-yl]pent-3-en-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
Formula:	C46 H57 F N8 O9
SMILES:	CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)C=CC(=O)N3CCN(CC3)CC4CCN(CC4)c5cc6C(=O)N([CH]7CCC(=O)NC7=O)C(=O)c6cc5F
InChi:	InChI=1S/C46H57FN8O9/c1-28(2)22-36(50-46(63)64-27-30-6-4-3-5-7-30)42(59)49-32(23-31-12-15-48-41(31)58)8-11-40(57)54-20-18-52(19-21-54)26-29-13-16-53(17-14-29)38-25-34-33(24-35(38)47)44(61)55(45(34)62)37-9-10-39(56)51-43(37)60/h3-8,11,24-25,28-29,31-32,36-37H,9-10,12-23,26-27H2,1-2H3,(H,48,58)(H,49,59)(H,50,63)(H,51,56,60)/b11-8-/t31-,32-,36-,37-/m1/s1
Definition date:	2023-03-28
Last modified:	2024-09-27
Release date:	2024-01-17
Identifier:	(phenylmethyl) ~{N}-[(2~{R})-1-[[(~{Z},2~{S})-5-[4-[[1-[2-[(3~{R})-2,6-bis(oxidanylidene)piperidin-3-yl]-6-fluoranyl-1,3-bis(oxidanylidene)isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-5-oxidanylidene-1-[(3~{R})-2-oxidanylidenepyrrolidin-3-yl]pent-3-en-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate

YWZ

YWZ
Name:	4'-[(3,6,9,12-tetraoxapentadec-14-yn-1-yl)oxy][1,1'-biphenyl]-4-yl sulfurofluoridate
Formula:	C23 H27 F O8 S
SMILES:	O=S(=O)(Oc1ccc(cc1)c2ccc(OCCOCCOCCOCCOCC#C)cc2)F
InChi:	InChI=1S/C23H27FO8S/c1-2-11-27-12-13-28-14-15-29-16-17-30-18-19-31-22-7-3-20(4-8-22)21-5-9-23(10-6-21)32-33(24,25)26/h1,3-10H,11-19H2
Definition date:	2016-02-11
Last modified:	2024-09-27
Release date:	2016-06-01
Identifier:	4'-[(3,6,9,12-tetraoxapentadec-14-yn-1-yl)oxy][1,1'-biphenyl]-4-yl sulfurofluoridate

S2B

S2B
Name:	3-[(~{E})-2-[7,7-bis(oxidanyl)-9-oxidanylidene-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-3-yl]ethenyl]-7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-9-one
Formula:	C16 H12 B2 O8
SMILES:	O[B-]1(O)OC(=O)c2cc(C=Cc3ccc4c(c3)C(=O)O[B-]4(O)O)ccc12
InChi:	InChI=1S/C16H12B2O8/c19-15-11-7-9(3-5-13(11)17(21,22)25-15)1-2-10-4-6-14-12(8-10)16(20)26-18(14,23)24/h1-8,21-24H/q-2/b2-1+
Definition date:	2019-08-20
Last modified:	2024-09-27
Release date:	2021-01-27
Identifier:	3-[(~{E})-2-[7,7-bis(oxidanyl)-9-oxidanylidene-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-3-yl]ethenyl]-7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-9-one

SVV

SVV
Name:	O-[(S)-AMINO(HYDROXY)PHOSPHORYL]-L-SERINE
Formula:	C3 H9 N2 O5 P
SMILES:	O=P(O)(OCC(C(=O)O)N)N
InChi:	InChI=1S/C3H9N2O5P/c4-2(3(6)7)1-10-11(5,8)9/h2H,1,4H2,(H,6,7)(H3,5,8,9)/t2-/m0/s1
Definition date:	2007-02-13
Last modified:	2024-09-27
Identifier:	O-[(S)-amino(hydroxy)phosphoryl]-L-serine

LK7

LK7
Name:	(1R,4S,7AS)-1-(1-FORMYLPROP-1-EN-1-YL)-4-METHOXY-2,4,5,6,7,7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID
Formula:	C14 H19 N O4
SMILES:	O=C/C(=C/C)C1NC(=C2C1CCCC2OC)C(=O)O
InChi:	InChI=1S/C14H19NO4/c1-3-8(7-16)12-9-5-4-6-10(19-2)11(9)13(15-12)14(17)18/h3,7,9-10,12,15H,4-6H2,1-2H3,(H,17,18)/b8-3-/t9-,10-,12-/m0/s1
Definition date:	2007-06-15
Last modified:	2024-09-27
Identifier:	(1R,4S,7aS)-1-[(1E)-1-formylprop-1-en-1-yl]-4-methoxy-2,4,5,6,7,7a-hexahydro-1H-isoindole-3-carboxylic acid

UHQ

UHQ
Name:	4-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzaldehyde
Formula:	C14 H20 N2 O3 S
SMILES:	CN(C)C1CCN(CC1)[S](=O)(=O)c2ccc(C=O)cc2
InChi:	InChI=1S/C14H20N2O3S/c1-15(2)13-7-9-16(10-8-13)20(18,19)14-5-3-12(11-17)4-6-14/h3-6,11,13H,7-10H2,1-2H3
Definition date:	2021-02-23
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	4-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzaldehyde

RNX

RNX
Name:	1-(4-{[2-(4-{(4P)-4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl}piperazin-1-yl)-2-oxoethoxy]methyl}piperidin-1-yl)prop-2-en-1-one
Formula:	C28 H38 F2 N10 O4
SMILES:	C=CC(=O)N1CCC(CC1)COCC(=O)N1CCN(CC1)c1nc(nc(n1)c1cnc(N)nc1C(F)F)N1CCOCC1C
InChi:	InChI=1S/C28H38F2N10O4/c1-3-21(41)37-6-4-19(5-7-37)16-44-17-22(42)38-8-10-39(11-9-38)27-34-25(20-14-32-26(31)33-23(20)24(29)30)35-28(36-27)40-12-13-43-15-18(40)2/h3,14,18-19,24H,1,4-13,15-17H2,2H3,(H2,31,32,33)/t18-/m0/s1
Definition date:	2023-08-22
Last modified:	2024-09-27
Release date:	2024-08-28
Identifier:	1-(4-{[2-(4-{(4P)-4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl}piperazin-1-yl)-2-oxoethoxy]methyl}piperidin-1-yl)prop-2-en-1-one

SVW

SVW
Name:	O-[(R)-AMINO(HYDROXY)PHOSPHORYL]-L-SERINE
Formula:	C3 H9 N2 O5 P
SMILES:	O=P(O)(OCC(C(=O)O)N)N
InChi:	InChI=1S/C3H9N2O5P/c4-2(3(6)7)1-10-11(5,8)9/h2H,1,4H2,(H,6,7)(H3,5,8,9)/t2-/m0/s1
Definition date:	2007-02-13
Last modified:	2024-09-27
Identifier:	O-[(R)-amino(hydroxy)phosphoryl]-L-serine

PNM

PNM
Name:	OPEN FORM - PENICILLIN G
Formula:	C16 H20 N2 O4 S
SMILES:	O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)Cc2ccccc2
InChi:	InChI=1S/C16H20N2O4S/c1-16(2)13(15(21)22)18-14(23-16)11(9-19)17-12(20)8-10-6-4-3-5-7-10/h3-7,9,11,13-14,18H,8H2,1-2H3,(H,17,20)(H,21,22)/t11-,13+,14-/m1/s1
Definition date:	2000-10-23
Last modified:	2024-09-27
Identifier:	(2R,4S)-5,5-dimethyl-2-{(1R)-2-oxo-1-[(phenylacetyl)amino]ethyl}-1,3-thiazolidine-4-carboxylic acid

W6X

W6X
Name:	1,1,1-tris(fluoranyl)propan-2-one
Formula:	C3 H3 F3 O
SMILES:	CC(=O)C(F)(F)F
InChi:	InChI=1S/C3H3F3O/c1-2(7)3(4,5)6/h1H3
Definition date:	2020-06-06
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	1,1,1-tris(fluoranyl)propan-2-one

QVE

QVE
Name:	8-azanyl-4-(2-hydroxy-2-oxoethyloxy)quinoline-2-carboxylic acid
Formula:	C12 H10 N2 O5
SMILES:	Nc1cccc2c(OCC(O)=O)cc(nc12)C(O)=O
InChi:	InChI=1S/C12H10N2O5/c13-7-3-1-2-6-9(19-5-10(15)16)4-8(12(17)18)14-11(6)7/h1-4H,5,13H2,(H,15,16)(H,17,18)
Definition date:	2016-05-24
Last modified:	2024-09-27
Release date:	2017-03-01
Identifier:	8-azanyl-4-(2-hydroxy-2-oxoethyloxy)quinoline-2-carboxylic acid

VQR

VQR
Name:	methyl (4~{S})-4-[[(2~{S})-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]pentanoate
Formula:	C24 H35 N3 O6
SMILES:	COC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC(C)C)NC(=O)OCc2ccccc2
InChi:	InChI=1S/C24H35N3O6/c1-16(2)13-20(27-24(31)33-15-17-7-5-4-6-8-17)23(30)26-19(9-10-21(28)32-3)14-18-11-12-25-22(18)29/h4-8,16,18-20H,9-15H2,1-3H3,(H,25,29)(H,26,30)(H,27,31)/t18-,19-,20-/m0/s1
Definition date:	2023-03-28
Last modified:	2024-09-27
Release date:	2024-01-17
Identifier:	methyl (4~{S})-4-[[(2~{S})-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]pentanoate

SVY

SVY
Name:	O-[BIS(1-METHYLETHOXY)PHOSPHORYL]-L-SERINE
Formula:	C9 H20 N O6 P
SMILES:	O=C(O)C(N)COP(=O)(OC(C)C)OC(C)C
InChi:	InChI=1S/C9H20NO6P/c1-6(2)15-17(13,16-7(3)4)14-5-8(10)9(11)12/h6-8H,5,10H2,1-4H3,(H,11,12)/t8-/m0/s1
Definition date:	2007-02-13
Last modified:	2024-09-27
Identifier:	O-[bis(propan-2-yloxy)phosphoryl]-L-serine

W6Z

W6Z
Name:	1,1,1-tris(fluoranyl)propane-2,2-diol
Formula:	C3 H5 F3 O2
SMILES:	CC(O)(O)C(F)(F)F
InChi:	InChI=1S/C3H5F3O2/c1-2(7,8)3(4,5)6/h7-8H,1H3
Definition date:	2020-06-06
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	1,1,1-tris(fluoranyl)propane-2,2-diol

UHS

UHS
Name:	N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)propanamide
Formula:	C21 H30 N4 O3
SMILES:	N(C(C)(C)C)C(=O)C(N(c1noc(C(C)(C)C)c1)C(=O)CC)c2cnccc2
InChi:	InChI=1S/C21H30N4O3/c1-8-17(26)25(16-12-15(28-24-16)20(2,3)4)18(14-10-9-11-22-13-14)19(27)23-21(5,6)7/h9-13,18H,8H2,1-7H3,(H,23,27)/t18-/m1/s1
Definition date:	2020-05-18
Last modified:	2024-09-27
Release date:	2020-05-27
Identifier:	N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)propanamide

SVZ

SVZ
Name:	O-[(S)-HYDROXY(ISOPROPYLAMINO)PHOSPHORYL]-L-SERINE
Formula:	C6 H15 N2 O5 P
SMILES:	O=P(O)(OCC(N)C(=O)O)NC(C)C
InChi:	InChI=1S/C6H15N2O5P/c1-4(2)8-14(11,12)13-3-5(7)6(9)10/h4-5H,3,7H2,1-2H3,(H,9,10)(H2,8,11,12)/t5-/m0/s1
Definition date:	2007-02-13
Last modified:	2024-09-27
Identifier:	O-{(R)-hydroxy[(1-methylethyl)amino]phosphoryl}-L-serine

N6U

N6U
Name:	~{N}-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)ethanesulfonamide
Formula:	C9 H11 N3 O2 S
SMILES:	CC[S](=O)(=O)Nc1ccnc2[nH]ccc12
InChi:	InChI=1S/C9H11N3O2S/c1-2-15(13,14)12-8-4-6-11-9-7(8)3-5-10-9/h3-6H,2H2,1H3,(H2,10,11,12)
Definition date:	2022-08-12
Last modified:	2024-09-27
Release date:	2022-09-28
Identifier:	~{N}-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)ethanesulfonamide

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