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T3G

T3G
Name:	1-{4-[(2,6-difluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one
Formula:	C12 H14 F2 N2 O3 S
SMILES:	N2(CCN(S(c1c(cccc1F)F)(=O)=O)CC2)C(=O)C
InChi:	InChI=1S/C12H14F2N2O3S/c1-9(17)15-5-7-16(8-6-15)20(18,19)12-10(13)3-2-4-11(12)14/h2-4H,5-8H2,1H3
Definition date:	2020-03-16
Last modified:	2024-09-27
Release date:	2020-03-25
Identifier:	1-{4-[(2,6-difluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one

V3Z

V3Z
Name:	(5-methanoyl-2-nitro-phenyl) propane-2-sulfonate
Formula:	C10 H11 N O6 S
SMILES:	CC(C)[S](=O)(=O)Oc1cc(C=O)ccc1[N+]([O-])=O
InChi:	InChI=1S/C10H11NO6S/c1-7(2)18(15,16)17-10-5-8(6-12)3-4-9(10)11(13)14/h3-7H,1-2H3
Definition date:	2021-04-12
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	(5-methanoyl-2-nitro-phenyl) propane-2-sulfonate

UPD

UPD
Name:	1-acetyl-N-(6-methoxypyridin-3-yl)piperidine-4-carboxamide
Formula:	C14 H19 N3 O3
SMILES:	N(c1cnc(cc1)OC)C(C2CCN(C(C)=O)CC2)=O
InChi:	InChI=1S/C14H19N3O3/c1-10(18)17-7-5-11(6-8-17)14(19)16-12-3-4-13(20-2)15-9-12/h3-4,9,11H,5-8H2,1-2H3,(H,16,19)
Definition date:	2020-05-26
Last modified:	2024-09-27
Release date:	2020-06-10
Identifier:	1-acetyl-N-(6-methoxypyridin-3-yl)piperidine-4-carboxamide

T3J

T3J
Name:	1-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]ethan-1-one
Formula:	C12 H14 F N O2
SMILES:	c1(ccc(F)cc1)C2CN(C(C)=O)CCO2
InChi:	InChI=1S/C12H14FNO2/c1-9(15)14-6-7-16-12(8-14)10-2-4-11(13)5-3-10/h2-5,12H,6-8H2,1H3/t12-/m0/s1
Definition date:	2020-03-16
Last modified:	2024-09-27
Release date:	2020-03-25
Identifier:	1-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]ethan-1-one

XT8

XT8
Name:	(2R,4S)-2-[(1R)-1-{[(2R)-2-carboxy-2-(thiophen-3-yl)acetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Formula:	C15 H18 N2 O6 S2
SMILES:	C(=O)C(NC(C(c1cscc1)C(O)=O)=O)C2SC(C(C(O)=O)N2)(C)C
InChi:	InChI=1S/C15H18N2O6S2/c1-15(2)10(14(22)23)17-12(25-15)8(5-18)16-11(19)9(13(20)21)7-3-4-24-6-7/h3-6,8-10,12,17H,1-2H3,(H,16,19)(H,20,21)(H,22,23)/t8-,9-,10+,12-/m1/s1
Synonyms:	ticarcillin
Definition date:	2019-10-15
Last modified:	2024-09-27
Release date:	2019-10-30
Identifier:	(2R,4S)-2-[(1R)-1-{[(2R)-2-carboxy-2-(thiophen-3-yl)acetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

UPG

UPG
Name:	URIDINE-5'-DIPHOSPHATE-GLUCOSE
Formula:	C15 H24 N2 O17 P2
SMILES:	O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(O)C(O)C3O)CO)O)O
InChi:	InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
Synonyms:	URIDINE-5'-MONOPHOSPHATE GLUCOPYRANOSYL-MONOPHOSPHATE ESTER
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)

ZCL

ZCL
Name:	3,4-dichloro-L-phenylalanine
Formula:	C9 H9 Cl2 N O2
SMILES:	Clc1ccc(cc1Cl)CC(C(=O)O)N
InChi:	InChI=1S/C9H9Cl2NO2/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m0/s1
Definition date:	2010-12-29
Last modified:	2024-09-27
Identifier:	3,4-dichloro-L-phenylalanine

YAC

YAC
Name:	(4Z)-6-oxo-6-phenylhex-4-enoic acid
Formula:	C12 H12 O3
SMILES:	O=C(C=C/CCC(=O)O)c1ccccc1
InChi:	InChI=1S/C12H12O3/c13-11(8-4-5-9-12(14)15)10-6-2-1-3-7-10/h1-4,6-8H,5,9H2,(H,14,15)/b8-4-
Definition date:	2014-10-02
Last modified:	2024-09-27
Release date:	2014-12-03
Identifier:	(4Z)-6-oxo-6-phenylhex-4-enoic acid

V42

V42
Name:	(5-methanoyl-2-nitro-phenyl) 1-methylpyrazole-4-sulfonate
Formula:	C11 H9 N3 O6 S
SMILES:	Cn1cc(cn1)[S](=O)(=O)Oc2cc(C=O)ccc2[N+]([O-])=O
InChi:	InChI=1S/C11H9N3O6S/c1-13-6-9(5-12-13)21(18,19)20-11-4-8(7-15)2-3-10(11)14(16)17/h2-7H,1H3
Definition date:	2021-04-12
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	(5-methanoyl-2-nitro-phenyl) 1-methylpyrazole-4-sulfonate

ZUK

ZUK
Name:	5-pyrimidin-2-yl-D-norvaline
Formula:	C9 H13 N3 O2
SMILES:	O=C(O)C(N)CCCc1ncccn1
InChi:	InChI=1S/C9H13N3O2/c10-7(9(13)14)3-1-4-8-11-5-2-6-12-8/h2,5-7H,1,3-4,10H2,(H,13,14)/t7-/m1/s1
Definition date:	2009-07-31
Last modified:	2024-09-27
Identifier:	5-pyrimidin-2-yl-D-norvaline

V44

V44
Name:	S-[2,2-bis(1-methyl-1H-imidazol-2-yl)ethyl]-L-cysteine
Formula:	C13 H19 N5 O2 S
SMILES:	C(=O)(C(N)CSCC(c1nccn1C)c2n(ccn2)C)O
InChi:	InChI=1S/C13H19N5O2S/c1-17-5-3-15-11(17)9(12-16-4-6-18(12)2)7-21-8-10(14)13(19)20/h3-6,9-10H,7-8,14H2,1-2H3,(H,19,20)/t10-/m0/s1
Definition date:	2020-06-23
Last modified:	2024-09-27
Release date:	2021-06-30
Identifier:	S-[2,2-bis(1-methyl-1H-imidazol-2-yl)ethyl]-L-cysteine

SPM

SPM
Name:	SPERMINE
Formula:	C10 H26 N4
SMILES:	NCCCNCCCCNCCCN
InChi:	InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	N,N'-bis(3-aminopropyl)butane-1,4-diamine

WFD

WFD
Name:	1-[4-(4-{4-(4-methylpiperazin-1-yl)-6-[(3-methyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl}phenyl)piperidin-1-yl]prop-2-en-1-one
Formula:	C27 H34 N8 O
SMILES:	CN1CCN(CC1)c2nc(nc(c2)Nc3cc(C)nn3)c4ccc(cc4)C5CCN(CC5)C(/C=C)=O
InChi:	InChI=1S/C27H34N8O/c1-4-26(36)35-11-9-21(10-12-35)20-5-7-22(8-6-20)27-29-23(28-24-17-19(2)31-32-24)18-25(30-27)34-15-13-33(3)14-16-34/h4-8,17-18,21H,1,9-16H2,2-3H3,(H2,28,29,30,31,32)
Definition date:	2020-10-26
Last modified:	2024-09-27
Release date:	2021-02-10
Identifier:	1-[4-(4-{4-(4-methylpiperazin-1-yl)-6-[(3-methyl-1H-pyrazol-5-yl)amino]pyrimidin-2-yl}phenyl)piperidin-1-yl]prop-2-en-1-one

K4Q

K4Q
Name:	[(2~{S})-2-azanyl-3-oxidanylidene-propyl] octanoate
Formula:	C11 H21 N O3
SMILES:	CCCCCCCC(=O)OC[CH](N)C=O
InChi:	InChI=1S/C11H21NO3/c1-2-3-4-5-6-7-11(14)15-9-10(12)8-13/h8,10H,2-7,9,12H2,1H3/t10-/m1/s1
Definition date:	2019-04-24
Last modified:	2024-09-27
Release date:	2021-03-10
Identifier:	[(2~{S})-2-azanyl-3-oxidanylidene-propyl] octanoate

TWZ

TWZ
Name:	ExoSTWZ molecular tweezer
Formula:	C48 H39 N3 O10 P2
SMILES:	OC(=O)Cn1cc(CCO[P](O)(=O)Oc2c3[CH]4C[CH](c5cc6[CH]7C[CH](c8ccccc78)c6cc45)c3c(O[P](O)(O)=O)c9[CH]%10C[CH](c%11cc%12[CH]%13C[CH](c%14ccccc%13%14)c%12cc%10%11)c29)nn1
InChi:	InChI=1S/C48H39N3O10P2/c52-42(53)20-51-19-21(49-50-51)9-10-59-63(57,58)61-48-45-40-17-38(34-13-30-26-11-28(32(30)15-36(34)40)24-7-3-1-5-22(24)26)43(45)47(60-62(54,55)56)44-39-18-41(46(44)48)37-16-33-29-12-27(31(33)14-35(37)39)23-6-2-4-8-25(23)29/h1-8,13-16,19,26-29,38-41H,9-12,17-18,20H2,(H,52,53)(H,57,58)(H2,54,55,56)/t26-,27+,28+,29-,38-,39+,40+,41-
Definition date:	2020-03-02
Last modified:	2024-09-27
Release date:	2021-03-31

V45

V45
Name:	(2S)-2-{(5S)-5-[(3-chlorophenyl)methyl]-2-oxo-1,3-oxazolidin-3-yl}-4-methyl-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}pentanamide
Formula:	C23 H30 Cl N3 O5
SMILES:	C1(CN(C(O1)=O)C(CC(C)C)C(=O)NC(CC2CCNC2=O)C=O)Cc3cccc(c3)Cl
InChi:	InChI=1S/C23H30ClN3O5/c1-14(2)8-20(22(30)26-18(13-28)11-16-6-7-25-21(16)29)27-12-19(32-23(27)31)10-15-4-3-5-17(24)9-15/h3-5,9,13-14,16,18-20H,6-8,10-12H2,1-2H3,(H,25,29)(H,26,30)/t16-,18-,19?,20-/m0/s1
Definition date:	2017-07-14
Last modified:	2024-09-27
Release date:	2017-12-13
Identifier:	(2S)-2-{(5S)-5-[(3-chlorophenyl)methyl]-2-oxo-1,3-oxazolidin-3-yl}-4-methyl-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}pentanamide

UPJ

UPJ
Name:	1-acetyl-N-methyl-N-phenylpiperidine-4-carboxamide
Formula:	C15 H20 N2 O2
SMILES:	N(c1ccccc1)(C)C(C2CCN(C(C)=O)CC2)=O
InChi:	InChI=1S/C15H20N2O2/c1-12(18)17-10-8-13(9-11-17)15(19)16(2)14-6-4-3-5-7-14/h3-7,13H,8-11H2,1-2H3
Definition date:	2020-05-26
Last modified:	2024-09-27
Release date:	2020-06-10
Identifier:	1-acetyl-N-methyl-N-phenylpiperidine-4-carboxamide

V46

V46
Name:	(1S,2S)-2-[(N-{[(3-chlorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:	C21 H30 Cl N3 O8 S
SMILES:	CC(C)CC(NC(=O)OCc1cccc(Cl)c1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C21H30ClN3O8S/c1-12(2)8-16(25-21(29)33-11-13-4-3-5-15(22)9-13)19(27)24-17(20(28)34(30,31)32)10-14-6-7-23-18(14)26/h3-5,9,12,14,16-17,20,28H,6-8,10-11H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t14-,16-,17-,20-/m0/s1
Definition date:	2022-01-19
Last modified:	2024-09-27
Release date:	2022-05-04
Identifier:	(1S,2S)-2-[(N-{[(3-chlorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

UPK

UPK
Name:	2-(hydroxymethyl)-5-(2-phenylimidazol-1-yl)phenol
Formula:	C16 H12 N2 O2
SMILES:	Oc1cc(ccc1C=O)n2ccnc2c3ccccc3
InChi:	InChI=1S/C16H12N2O2/c19-11-13-6-7-14(10-15(13)20)18-9-8-17-16(18)12-4-2-1-3-5-12/h1-11,20H
Definition date:	2021-03-04
Last modified:	2024-09-27
Release date:	2021-06-16
Identifier:	2-oxidanyl-4-(2-phenylimidazol-1-yl)benzaldehyde

V48

V48
Name:	(5-methanoyl-2-nitro-phenyl) 2-(3-methoxyphenyl)ethanoate
Formula:	C16 H13 N O6
SMILES:	COc1cccc(CC(=O)Oc2cc(C=O)ccc2[N+]([O-])=O)c1
InChi:	InChI=1S/C16H13NO6/c1-22-13-4-2-3-11(7-13)9-16(19)23-15-8-12(10-18)5-6-14(15)17(20)21/h2-8,10H,9H2,1H3
Definition date:	2021-04-12
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	(5-methanoyl-2-nitro-phenyl) 2-(3-methoxyphenyl)ethanoate

TX2

TX2
Name:	5'-O-{(R)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}thymidine
Formula:	C12 H20 N3 O7 P S
SMILES:	O=P(O)(OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O)NCCS
InChi:	InChI=1S/C12H20N3O7PS/c1-7-5-15(12(18)14-11(7)17)10-4-8(16)9(22-10)6-21-23(19,20)13-2-3-24/h5,8-10,16,24H,2-4,6H2,1H3,(H2,13,19,20)(H,14,17,18)/t8-,9+,10+/m0/s1
Definition date:	2009-10-01
Last modified:	2024-09-27
Identifier:	5'-O-{(R)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}thymidine

V4B

V4B
Name:	[5-methanoyl-2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl] 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
Formula:	C15 H9 F3 N2 O5
SMILES:	Cc1nc(ccc1C(=O)Oc2cc(C=O)ccc2[N+]([O-])=O)C(F)(F)F
InChi:	InChI=1S/C15H9F3N2O5/c1-8-10(3-5-13(19-8)15(16,17)18)14(22)25-12-6-9(7-21)2-4-11(12)20(23)24/h2-7H,1H3
Definition date:	2021-04-12
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	(5-methanoyl-2-nitro-phenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate

ZUV

ZUV
Name:	ethyl (R)-(10-{[(but-3-yn-1-yl)carbamoyl]oxy}decyl)phosphonofluoridate
Formula:	C17 H31 F N O4 P
SMILES:	FP(=O)(CCCCCCCCCCOC(=O)NCCC#C)OCC
InChi:	InChI=1S/C17H31FNO4P/c1-3-5-14-19-17(20)22-15-12-10-8-6-7-9-11-13-16-24(18,21)23-4-2/h1H,4-16H2,2H3,(H,19,20)/t24-/m1/s1
Definition date:	2023-04-04
Last modified:	2024-09-27
Release date:	2024-04-17
Identifier:	ethyl (R)-(10-{[(but-3-yn-1-yl)carbamoyl]oxy}decyl)phosphonofluoridate

TX6

TX6
Name:	(6aS,7S,10aS)-8-hydroxy-4-methoxy-2,7,10a-trimethyl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile
Formula:	C17 H21 N3 O2
SMILES:	N#CC1=C(C(C3C(C1)(C)c2nc(C)nc(c2CC3)OC)C)O
InChi:	InChI=1S/C17H21N3O2/c1-9-13-6-5-12-15(19-10(2)20-16(12)22-4)17(13,3)7-11(8-18)14(9)21/h9,13,21H,5-7H2,1-4H3/t9-,13-,17-/m0/s1
Definition date:	2015-08-20
Last modified:	2024-09-27
Release date:	2016-08-10
Identifier:	(6aS,7S,10aS)-8-hydroxy-4-methoxy-2,7,10a-trimethyl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile

XTJ

XTJ
Name:	(3-fluorophenyl)methyl [(2S)-3-cyclopropyl-1-oxo-1-({(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)propan-2-yl]carbamate
Formula:	C21 H28 F N3 O5
SMILES:	C3(=O)C(CC(CO)NC(C(CC1CC1)NC(=O)OCc2cccc(c2)F)=O)CCN3
InChi:	InChI=1S/C21H28FN3O5/c22-16-3-1-2-14(8-16)12-30-21(29)25-18(9-13-4-5-13)20(28)24-17(11-26)10-15-6-7-23-19(15)27/h1-3,8,13,15,17-18,26H,4-7,9-12H2,(H,23,27)(H,24,28)(H,25,29)/t15-,17-,18-/m0/s1
Definition date:	2021-01-12
Last modified:	2024-09-27
Release date:	2021-07-07
Identifier:	(3-fluorophenyl)methyl [(2S)-3-cyclopropyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate

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