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JX6

JX6
Name:	N~2~-[(benzyloxy)carbonyl]-N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide
Formula:	C22 H33 N3 O5
SMILES:	CC(C)(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(CC1CCNC1=O)CO
InChi:	InChI=1S/C22H33N3O5/c1-22(2,3)12-18(25-21(29)30-14-15-7-5-4-6-8-15)20(28)24-17(13-26)11-16-9-10-23-19(16)27/h4-8,16-18,26H,9-14H2,1-3H3,(H,23,27)(H,24,28)(H,25,29)/t16-,17+,18-/m0/s1
Definition date:	2023-08-09
Last modified:	2024-09-27
Release date:	2024-08-14
Identifier:	N~2~-[(benzyloxy)carbonyl]-N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide

JXG

JXG
Name:	(2S,5R)-1-formyl-3-methyl-5-[(sulfooxy)amino]-1,2,5,6-tetrahydropyridine-2-carboxamide
Formula:	C8 H13 N3 O6 S
SMILES:	OS(=O)(=O)ONC1CN(C(C(=C1)C)C(=O)N)C=O
InChi:	InChI=1S/C8H13N3O6S/c1-5-2-6(10-17-18(14,15)16)3-11(4-12)7(5)8(9)13/h2,4,6-7,10H,3H2,1H3,(H2,9,13)(H,14,15,16)/t6-,7+/m1/s1
Synonyms:	ETX2514 bound form
Definition date:	2018-10-09
Last modified:	2024-09-27
Release date:	2019-02-27
Identifier:	(2S,5R)-1-formyl-3-methyl-5-[(sulfooxy)amino]-1,2,5,6-tetrahydropyridine-2-carboxamide

JXJ

JXJ
Name:	1-[(~{Z})-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2~{S})-3-methyl-1-oxidanylidene-3-(sulfooxyamino)butan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxycyclopropane-1-carboxylic acid
Formula:	C14 H19 N5 O9 S2
SMILES:	CC(C)(NO[S](O)(=O)=O)[CH](NC(=O)C(=NOC1(CC1)C(O)=O)c2csc(N)n2)C=O
InChi:	InChI=1S/C14H19N5O9S2/c1-13(2,19-28-30(24,25)26)8(5-20)17-10(21)9(7-6-29-12(15)16-7)18-27-14(3-4-14)11(22)23/h5-6,8,19H,3-4H2,1-2H3,(H2,15,16)(H,17,21)(H,22,23)(H,24,25,26)/b18-9-/t8-/m1/s1
Definition date:	2022-08-31
Last modified:	2024-09-27
Release date:	2022-11-02
Identifier:	1-[(~{Z})-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2~{S})-3-methyl-1-oxidanylidene-3-(sulfooxyamino)butan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxycyclopropane-1-carboxylic acid

JY0

JY0
Name:	benzyl [(2S,3S)-3-tert-butoxy-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxobutan-2-yl]carbamate
Formula:	C23 H35 N3 O6
SMILES:	CC(C)(C)OC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC1CCNC1=O)CO
InChi:	InChI=1S/C23H35N3O6/c1-15(32-23(2,3)4)19(26-22(30)31-14-16-8-6-5-7-9-16)21(29)25-18(13-27)12-17-10-11-24-20(17)28/h5-9,15,17-19,27H,10-14H2,1-4H3,(H,24,28)(H,25,29)(H,26,30)/t15-,17-,18-,19-/m0/s1
Definition date:	2023-08-10
Last modified:	2024-09-27
Release date:	2024-08-14
Identifier:	benzyl [(2S,3S)-3-tert-butoxy-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxobutan-2-yl]carbamate

JY1

JY1
Name:	bis[diethyl(methyl)-lambda~5~-phosphanyl]{bis[{[(2-{[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino}-2-oxoethyl)amino]methyl}(diethyl)-lambda~5~-phosphanyl]}rhodium
Formula:	C36 H74 N6 O6 P4 Rh
SMILES:	C(C)P(CC)(CNCC(NCCN1C(CCC1=O)=O)=O)[Rh](P(CC)(CC)C)(P(CC)(CC)CNCC(NCCN2C(CCC2=O)=O)=O)P(C)(CC)CC
InChi:	InChI=1S/2C13H24N3O3P.2C5H13P.Rh/c2*1-3-20(4-2)10-14-9-11(17)15-7-8-16-12(18)5-6-13(16)19
Definition date:	2018-10-16
Last modified:	2024-09-27
Release date:	2019-02-06
Identifier:	bis[diethyl(methyl)-lambda~5~-phosphanyl]{bis[{[(2-{[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino}-2-oxoethyl)amino]methyl}(diethyl)-lambda~5~-phosphanyl]}rhodium (non-preferred name)

37O

37O
Name:	N-(4-{[3-(3,5-dimethoxyphenyl)-7-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)propanamide
Formula:	C35 H40 N8 O4
SMILES:	O=C(Nc1ccc(cc1)CN4c2nc(ncc2CN(c3cc(OC)cc(OC)c3)C4=O)Nc5ccc(cc5)N6CCN(C)CC6)CC
InChi:	InChI=1S/C35H40N8O4/c1-5-32(44)37-26-8-6-24(7-9-26)22-43-33-25(23-42(35(43)45)29-18-30(46-3)20-31(19-29)47-4)21-36-34(39-33)38-27-10-12-28(13-11-27)41-16-14-40(2)15-17-41/h6-13,18-21H,5,14-17,22-23H2,1-4H3,(H,37,44)(H,36,38,39)
Definition date:	2014-07-01
Last modified:	2024-09-27
Release date:	2014-10-29
Identifier:	N-(4-{[3-(3,5-dimethoxyphenyl)-7-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)propanamide

37Q

37Q
Name:	N-{1-[6-(phenylamino)pyrazin-2-yl]-1H-benzimidazol-6-yl}prop-2-enamide
Formula:	C20 H16 N6 O
SMILES:	O=C(C=C)Nc1ccc2ncn(c2c1)c4nc(Nc3ccccc3)cnc4
InChi:	InChI=1S/C20H16N6O/c1-2-20(27)24-15-8-9-16-17(10-15)26(13-22-16)19-12-21-11-18(25-19)23-14-6-4-3-5-7-14/h2-13H,1H2,(H,23,25)(H,24,27)
Definition date:	2014-07-01
Last modified:	2024-09-27
Release date:	2015-01-14
Identifier:	N-{1-[6-(phenylamino)pyrazin-2-yl]-1H-benzimidazol-6-yl}prop-2-enamide

38A

38A
Name:	(2,4,6-trimethylbenzene-1,3,5-triyl)trimethanol
Formula:	C12 H18 O3
SMILES:	OCc1c(c(c(c(c1C)CO)C)CO)C
InChi:	InChI=1S/C12H18O3/c1-7-10(4-13)8(2)12(6-15)9(3)11(7)5-14/h13-15H,4-6H2,1-3H3
Definition date:	2014-07-03
Last modified:	2024-09-27
Release date:	2015-02-04
Identifier:	(2,4,6-trimethylbenzene-1,3,5-triyl)trimethanol

38X

38X
Name:	N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-L-tryptophanamide
Formula:	C37 H46 N4 O5
SMILES:	O=C(C(C)CO)C(NC(=O)C(NC(=O)C(NC(=O)C2=C(c1ccccc1C2)C)C)Cc4c3ccccc3nc4)CC5CCCCC5
InChi:	InChI=1S/C37H46N4O5/c1-22(21-42)34(43)32(17-25-11-5-4-6-12-25)40-37(46)33(19-27-20-38-31-16-10-9-15-29(27)31)41-35(44)24(3)39-36(45)30-18-26-13-7-8-14-28(26)23(30)2/h7-10,13-16,20,22,24-25,32-33,38,42H,4-6,11-12,17-19,21H2,1-3H3,(H,39,45)(H,40,46)(H,41,44)/t22-,24-,32+,33+/m1/s1
Definition date:	2014-07-09
Last modified:	2024-09-27
Release date:	2014-07-23
Identifier:	N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-L-tryptophanamide

JZU

JZU
Name:	5'-deoxy-5'-(sulfamoylamino)adenosine
Formula:	C10 H15 N7 O5 S
SMILES:	Nc1ncnc2n(cnc12)[CH]3O[CH](CN[S](N)(=O)=O)[CH](O)[CH]3O
InChi:	InChI=1S/C10H15N7O5S/c11-8-5-9(14-2-13-8)17(3-15-5)10-7(19)6(18)4(22-10)1-16-23(12,20)21/h2-4,6-7,10,16,18-19H,1H2,(H2,11,13,14)(H2,12,20,21)/t4-,6-,7-,10-/m1/s1
Definition date:	2009-12-30
Last modified:	2024-09-27
Identifier:	6-azanyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]purine

39V

39V
Name:	N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-L-tryptophanamide
Formula:	C37 H40 N4 O5
SMILES:	O=C(C(C)CO)C(NC(=O)C(NC(=O)C(NC(=O)C2=C(c1ccccc1C2)C)C)Cc4c3ccccc3nc4)Cc5ccccc5
InChi:	InChI=1S/C37H40N4O5/c1-22(21-42)34(43)32(17-25-11-5-4-6-12-25)40-37(46)33(19-27-20-38-31-16-10-9-15-29(27)31)41-35(44)24(3)39-36(45)30-18-26-13-7-8-14-28(26)23(30)2/h4-16,20,22,24,32-33,38,42H,17-19,21H2,1-3H3,(H,39,45)(H,40,46)(H,41,44)/t22-,24-,32+,33+/m1/s1
Definition date:	2014-07-13
Last modified:	2024-09-27
Release date:	2014-07-23
Identifier:	N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-L-tryptophanamide

3AZ

3AZ
Name:	3-(aminomethyl)benzoic acid
Formula:	C8 H9 N O2
SMILES:	O=C(O)c1cccc(c1)CN
InChi:	InChI=1S/C8H9NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5,9H2,(H,10,11)
Definition date:	2010-10-14
Last modified:	2024-09-27
Identifier:	3-(aminomethyl)benzoic acid

K1N

K1N
Name:	(3~{S},7~{R},10~{R},13~{S})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid
Formula:	C35 H40 Cl N5 O7
SMILES:	CC(=O)N[CH](Cc1ccccc1Cl)C(=O)N2CCC[C]23C=C[CH]4CC[CH](N4C3=O)C(=O)N5CC[CH]6C=C[CH]7CC[CH](N7C(=O)[CH]56)C(O)=O
InChi:	InChI=1S/C35H40ClN5O7/c1-20(42)37-26(19-22-5-2-3-6-25(22)36)30(43)39-17-4-15-35(39)16-13-24-9-11-27(41(24)34(35)48)31(44)38-18-14-21-7-8-23-10-12-28(33(46)47)40(23)32(45)29(21)38/h2-3,5-8,13,16,21,23-24,26-29H,4,9-12,14-15,17-19H2,1H3,(H,37,42)(H,46,47)/t21-,23-,24-,26-,27-,28-,29-,35+/m0/s1
Definition date:	2019-04-16
Last modified:	2024-09-27
Release date:	2020-05-13
Identifier:	(3~{S},7~{R},10~{R},13~{S})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid

3PL

3PL
Name:	3-PHENYLPROPANAL
Formula:	C9 H10 O
SMILES:	O=CCCc1ccccc1
InChi:	InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2
Definition date:	2005-01-14
Last modified:	2024-09-27
Identifier:	3-phenylpropanal

3Q8

3Q8
Name:	3-[2-[[5-[[(3E,4S)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
Formula:	C33 H40 N4 O6
SMILES:	CCC1=C(C)C(=NC1=O)Cc2[nH]c(Cc3[nH]c(CC4=NC(=O)[CH](C)C4=CC)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C
InChi:	InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,19,34-35H,8-15H2,1-6H3,(H,38,39)(H,40,41)/b20-7+/t19-/m0/s1
Definition date:	2014-10-03
Last modified:	2024-09-27
Release date:	2015-12-23
Identifier:	3-[2-[[5-[[(3E,4S)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

3QD

3QD
Name:	ethylboronic acid
Formula:	C2 H7 B O2
SMILES:	OB(O)CC
InChi:	InChI=1S/C2H7BO2/c1-2-3(4)5/h4-5H,2H2,1H3
Definition date:	2014-10-15
Last modified:	2024-09-27
Release date:	2014-11-12
Identifier:	ethylboronic acid

3QJ

3QJ
Name:	hexyl(trihydroxy)borate(1-)
Formula:	C6 H16 B O3
SMILES:	O[B-](O)(O)CCCCCC
InChi:	InChI=1S/C6H16BO3/c1-2-3-4-5-6-7(8,9)10/h8-10H,2-6H2,1H3/q-1
Definition date:	2014-10-17
Last modified:	2024-09-27
Release date:	2014-11-12
Identifier:	hexyl(trihydroxy)borate(1-)

3QK

3QK
Name:	trihydroxy(octyl)borate(1-)
Formula:	C8 H20 B O3
SMILES:	O[B-](O)(O)CCCCCCCC
InChi:	InChI=1S/C8H20BO3/c1-2-3-4-5-6-7-8-9(10,11)12/h10-12H,2-8H2,1H3/q-1
Definition date:	2014-10-17
Last modified:	2024-09-27
Release date:	2014-11-12
Identifier:	trihydroxy(octyl)borate(1-)

3QN

3QN
Name:	(E)-N~6~-{2-hydroxy-3-methyl-6-[(phosphonooxy)methyl]benzylidene}-L-lysine
Formula:	C15 H23 N2 O7 P
SMILES:	O=C(O)C(N)CCCC/N=C/c1c(ccc(c1O)C)COP(=O)(O)O
InChi:	InChI=1S/C15H23N2O7P/c1-10-5-6-11(9-24-25(21,22)23)12(14(10)18)8-17-7-3-2-4-13(16)15(19)20/h5-6,8,13,18H,2-4,7,9,16H2,1H3,(H,19,20)(H2,21,22,23)/b17-8+/t13-/m0/s1
Definition date:	2011-02-09
Last modified:	2024-09-27
Identifier:	(E)-N~6~-{2-hydroxy-3-methyl-6-[(phosphonooxy)methyl]benzylidene}-L-lysine

K2X

K2X
Name:	(3-chlorophenyl)methyl [(2S)-3-cyclohexyl-1-({(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}amino)-1-oxopropan-2-yl]carbamate
Formula:	C24 H34 Cl N3 O5 S
SMILES:	Clc1cccc(c1)COC(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCNC1=O)C(O)S
InChi:	InChI=1S/C24H34ClN3O5S/c25-18-8-4-7-16(11-18)14-33-24(32)28-19(12-15-5-2-1-3-6-15)22(30)27-20(23(31)34)13-17-9-10-26-21(17)29/h4,7-8,11,15,17,19-20,23,31,34H,1-3,5-6,9-10,12-14H2,(H,26,29)(H,27,30)(H,28,32)/t17-,19-,20-,23-/m0/s1
Definition date:	2023-08-10
Last modified:	2024-09-27
Release date:	2024-08-14
Identifier:	(3-chlorophenyl)methyl [(2S)-3-cyclohexyl-1-({(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}amino)-1-oxopropan-2-yl]carbamate

K35

K35
Name:	~{N}-[(1~{R},2~{R},3~{R},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]pentanamide
Formula:	C12 H23 N O6
SMILES:	CCCCC(=O)N[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1CO
InChi:	InChI=1S/C12H23NO6/c1-2-3-4-7(15)13-8-6(5-14)9(16)11(18)12(19)10(8)17/h6,8-12,14,16-19H,2-5H2,1H3,(H,13,15)/t6-,8+,9+,10-,11-,12-/m0/s1
Definition date:	2017-03-07
Last modified:	2024-09-27
Release date:	2017-10-04
Identifier:	~{N}-[(1~{R},2~{R},3~{R},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]pentanamide

K36

K36
Name:	(1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:	C21 H31 N3 O8 S
SMILES:	O=C(OCc1ccccc1)NC(C(=O)NC(CC2C(=O)NCC2)C(O)S(=O)(=O)O)CC(C)C
InChi:	InChI=1S/C21H31N3O8S/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/t15-,16-,17-,20?/m0/s1
Synonyms:	GC376
Definition date:	2011-11-22
Last modified:	2024-09-27
Release date:	2012-08-31
Identifier:	(1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

3R5

3R5
Name:	5-methoxy-2-(pyridin-3-ylmethoxy)benzaldehyde
Formula:	C14 H13 N O3
SMILES:	O=Cc2c(OCc1cccnc1)ccc(OC)c2
InChi:	InChI=1S/C14H13NO3/c1-17-13-4-5-14(12(7-13)9-16)18-10-11-3-2-6-15-8-11/h2-9H,10H2,1H3
Definition date:	2011-03-24
Last modified:	2024-09-27
Identifier:	5-methoxy-2-(pyridin-3-ylmethoxy)benzaldehyde

3RD

3RD
Name:	4-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazenyl]benzoic acid
Formula:	C15 H14 N3 O8 P
SMILES:	O=C(O)c2ccc(/N=N/c1nc(c(O)c(c1COP(=O)(O)O)C=O)C)cc2
InChi:	InChI=1S/C15H14N3O8P/c1-8-13(20)11(6-19)12(7-26-27(23,24)25)14(16-8)18-17-10-4-2-9(3-5-10)15(21)22/h2-6,20H,7H2,1H3,(H,21,22)(H2,23,24,25)/b18-17+
Synonyms:	FOBISIN101
Definition date:	2011-05-21
Last modified:	2024-09-27
Identifier:	4-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazenyl]benzoic acid

K46

K46
Name:	~{N}-[(3~{S})-5-azanyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2~{H}-quinolin-3-yl]propanamide
Formula:	C19 H20 F3 N3 O
SMILES:	CCC(=O)N[CH]1CN(c2ccc(cc2)C(F)(F)F)c3cccc(N)c3C1
InChi:	InChI=1S/C19H20F3N3O/c1-2-18(26)24-13-10-15-16(23)4-3-5-17(15)25(11-13)14-8-6-12(7-9-14)19(20,21)22/h3-9,13H,2,10-11,23H2,1H3,(H,24,26)/t13-/m0/s1
Definition date:	2023-08-11
Last modified:	2024-09-27
Release date:	2023-10-04
Identifier:	~{N}-[(3~{S})-5-azanyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2~{H}-quinolin-3-yl]propanamide

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