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V66

V66
Name:	tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-23-oxa-6,9,14,21,22-pentaazabicyclo[18.2.1]tricosa-1(22),20-dien-4-yl]carbamate
Formula:	C30 H50 N6 O7
SMILES:	O=C(OC(C)(C)C)NC2C(=O)NC(CC1CCCCC1)C(NC(CCC(NCCCCCc3nnc(CC2)o3)=O)CO)=O
InChi:	InChI=1S/C30H50N6O7/c1-30(2,3)43-29(41)34-22-14-16-26-36-35-25(42-26)12-8-5-9-17-31-24(38)15-13-21(19-37)32-28(40)23(33-27(22)39)18-20-10-6-4-7-11-20/h20-23,37H,4-19H2,1-3H3,(H,31,38)(H,32,40)(H,33,39)(H,34,41)/t21-,22-,23-/m0/s1
Definition date:	2015-08-31
Last modified:	2024-09-27
Release date:	2016-02-10
Identifier:	tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-23-oxa-6,9,14,21,22-pentaazabicyclo[18.2.1]tricosa-1(22),20-dien-4-yl]carbamate

T6M

T6M
Name:	1-{4-[(4-chlorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one
Formula:	C12 H15 Cl N2 O3 S
SMILES:	N1(CCN(CC1)C(C)=O)S(c2ccc(cc2)Cl)(=O)=O
InChi:	InChI=1S/C12H15ClN2O3S/c1-10(16)14-6-8-15(9-7-14)19(17,18)12-4-2-11(13)3-5-12/h2-5H,6-9H2,1H3
Definition date:	2020-03-16
Last modified:	2024-09-27
Release date:	2020-03-25
Identifier:	1-{4-[(4-chlorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one

P5U

P5U
Name:	O-[(4-cyanophenyl)sulfonyl]-L-serine
Formula:	C10 H10 N2 O5 S
SMILES:	NC(C(=O)O)COS(c1ccc(cc1)C#N)(=O)=O
InChi:	InChI=1S/C10H10N2O5S/c11-5-7-1-3-8(4-2-7)18(15,16)17-6-9(12)10(13)14/h1-4,9H,6,12H2,(H,13,14)/t9-/m0/s1
Definition date:	2018-06-28
Last modified:	2024-09-27
Release date:	2019-07-03
Identifier:	O-[(4-cyanophenyl)sulfonyl]-L-serine

T7S

T7S
Name:	1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethan-1-one
Formula:	C13 H22 N2 O2
SMILES:	N1(CCCCC1)C(C2CCN(CC2)C(C)=O)=O
InChi:	InChI=1S/C13H22N2O2/c1-11(16)14-9-5-12(6-10-14)13(17)15-7-3-2-4-8-15/h12H,2-10H2,1H3
Definition date:	2020-03-16
Last modified:	2024-09-27
Release date:	2020-03-25
Identifier:	1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethan-1-one

U1P

U1P
Name:	6-[(E)-iminomethyl]uridine 5'-phosphate
Formula:	C10 H14 N3 O9 P
SMILES:	O=C1NC(=O)N(C(C=[N@H])=C1)C2OC(C(O)C2O)COP(=O)(O)O
InChi:	InChI=1S/C10H14N3O9P/c11-2-4-1-6(14)12-10(17)13(4)9-8(16)7(15)5(22-9)3-21-23(18,19)20/h1-2,5,7-9,11,15-16H,3H2,(H,12,14,17)(H2,18,19,20)/b11-2+/t5-,7-,8-,9-/m1/s1
Definition date:	2008-10-23
Last modified:	2024-09-27
Identifier:	6-[(E)-iminomethyl]uridine 5'-(dihydrogen phosphate)

R6E

R6E
Name:	(2~{R})-2-azanyl-2-ethyl-octanoic acid
Formula:	C10 H21 N O2
SMILES:	CCCCCC[C](N)(CC)C(O)=O
InChi:	InChI=1S/C10H21NO2/c1-3-5-6-7-8-10(11,4-2)9(12)13/h3-8,11H2,1-2H3,(H,12,13)/t10-/m1/s1
Definition date:	2019-05-03
Last modified:	2024-09-27
Release date:	2020-03-18
Identifier:	(2~{R})-2-azanyl-2-ethyl-octanoic acid

SD4

SD4
Name:	N-hydroxy-L-asparagine
Formula:	C4 H8 N2 O4
SMILES:	N[CH](CC(=O)NO)C(O)=O
InChi:	InChI=1S/C4H8N2O4/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
Definition date:	2012-03-01
Last modified:	2024-09-27
Identifier:	(2S)-2-azanyl-4-(oxidanylamino)-4-oxidanylidene-butanoic acid

L2O

L2O
Name:	(2S,3R)-3-amino-2-hydroxy-5-methylhexanoic acid
Formula:	C7 H15 N O3
SMILES:	O=C(O)C(O)C(N)CC(C)C
InChi:	InChI=1S/C7H15NO3/c1-4(2)3-5(8)6(9)7(10)11/h4-6,9H,3,8H2,1-2H3,(H,10,11)/t5-,6+/m1/s1
Definition date:	2010-10-09
Last modified:	2024-09-27
Identifier:	(2S,3R)-3-amino-2-hydroxy-5-methylhexanoic acid

MP4

MP4
Name:	(2S)-amino(3,5-dihydroxy-4-methylphenyl)ethanoic acid
Formula:	C9 H11 N O4
SMILES:	O=C(O)C(c1cc(O)c(c(O)c1)C)N
InChi:	InChI=1S/C9H11NO4/c1-4-6(11)2-5(3-7(4)12)8(10)9(13)14/h2-3,8,11-12H,10H2,1H3,(H,13,14)/t8-/m0/s1
Definition date:	2012-02-10
Last modified:	2024-09-27
Identifier:	(2S)-amino(3,5-dihydroxy-4-methylphenyl)ethanoic acid

OBS

OBS
Name:	(Z)-N^6-[(4S,5R)-5-(2-CARBOXYETHYL)-4-(CARBOXYMETHYL)-1-HYDROXYDIHYDRO-2H-THIOPYRANIUM-3(4H)-YLIDENE]-L-LYSINE
Formula:	C16 H26 N2 O7 S
SMILES:	O=S1C/C(=N/CCCCC(C(=O)O)N)C(C(CCC(=O)O)C1)CC(=O)O
InChi:	InChI=1S/C16H26N2O7S/c17-12(16(23)24)3-1-2-6-18-13-9-26(25)8-10(4-5-14(19)20)11(13)7-15(21)22/h10-12H,1-9,17H2,(H,19,20)(H,21,22)(H,23,24)/b18-13-/t10-,11-,12+,26+/m1/s1
Synonyms:	2-AMINO-6-[5-(2-CARBOXY-ETHYL)-4-CARBOXYMETHYL-1-OXO-TETRAHYDRO-1LAMBDA4-THIOPYRAN-3-YLIDENEAMINO]-HEXANOIC ACID
Definition date:	2005-09-11
Last modified:	2024-09-27
Identifier:	(E)-N~6~-[(1S,4R,5S)-5-(2-carboxyethyl)-4-(carboxymethyl)-1-oxidodihydro-2H-thiopyran-3(4H)-ylidene]-L-lysine

SE7

SE7
Name:	2-AMINO-3-SELENINO-PROPIONIC ACID
Formula:	C3 H7 N O4 Se
SMILES:	O=C(O)C(N)C[Se](=O)O
InChi:	InChI=1S/C3H7NO4Se/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1
Definition date:	2013-12-19
Last modified:	2024-09-27
Release date:	2013-12-25
Identifier:	3-selenino-L-alanine

T7V

T7V
Name:	N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
Formula:	C10 H12 Cl N O
SMILES:	c1cc(Cl)cc(C(C)NC(=O)C)c1
InChi:	InChI=1S/C10H12ClNO/c1-7(12-8(2)13)9-4-3-5-10(11)6-9/h3-7H,1-2H3,(H,12,13)/t7-/m0/s1
Definition date:	2020-03-16
Last modified:	2024-09-27
Release date:	2020-03-25
Identifier:	N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide

L2P

L2P
Name:	2,3-DI-PHYTANYL-GLYCEROL
Formula:	C43 H88 O3
SMILES:	OCC(OCCC(CCCC(CCCC(C)CCCC(C)C)C)C)COCCC(C)CCCC(C)CCCC(C)CCCC(C)C
InChi:	InChI=1S/C43H88O3/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-45-34-43(33-44)46-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-44H,11-34H2,1-10H3/t37-,38-,39-,40-,41-,42-,43-/m1/s1
Synonyms:	1,2-DI-1-(3,7,11,15-TETRAMETHYL-HEXADECANE)-SN-GLYCEROL
Definition date:	1999-09-22
Last modified:	2024-09-27
Identifier:	(2R)-2,3-bis{[(3R,7R,11R)-3,7,11,15-tetramethylhexadecyl]oxy}propan-1-ol

U1R

U1R
Name:	5-bromo-3-[(naphthalen-2-yl)methoxy]pyridine-2-carbaldehyde
Formula:	C17 H12 Br N O2
SMILES:	O=Cc1ncc(Br)cc1OCc1cc2ccccc2cc1
InChi:	InChI=1S/C17H12BrNO2/c18-15-8-17(16(10-20)19-9-15)21-11-12-5-6-13-3-1-2-4-14(13)7-12/h1-10H,11H2
Definition date:	2022-08-02
Last modified:	2024-09-27
Release date:	2023-06-28
Identifier:	5-bromo-3-[(naphthalen-2-yl)methoxy]pyridine-2-carbaldehyde

SD6

SD6
Name:	[(1~{R},2~{R})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
Formula:	C25 H44 N3 O8 S
SMILES:	CC(C)C[CH](NC(=O)OC[CH]1C[CH]1CC2CCCCC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S+](O)(O)=O
InChi:	InChI=1S/C25H43N3O8S/c1-15(2)10-20(28-25(32)36-14-19-12-18(19)11-16-6-4-3-5-7-16)23(30)27-21(24(31)37(33,34)35)13-17-8-9-26-22(17)29/h15-21,24,31H,3-14H2,1-2H3,(H4-,26,27,28,29,30,32,33,34,35)/p+1/t17-,18+,19-,20-,21-,24+/m0/s1
Definition date:	2022-06-29
Last modified:	2024-09-27
Release date:	2022-07-06
Identifier:	[(1~{R},2~{R})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate

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

W0B

W0B
Name:	diphenylmethyl (1R,2S,5R)-2-({(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
Formula:	C29 H35 N3 O5
SMILES:	O=C1NCCC1CC(CO)NC(=O)C1C2C(CN1C(=O)OC(c1ccccc1)c1ccccc1)C2(C)C
InChi:	InChI=1S/C29H35N3O5/c1-29(2)22-16-32(24(23(22)29)27(35)31-21(17-33)15-20-13-14-30-26(20)34)28(36)37-25(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-25,33H,13-17H2,1-2H3,(H,30,34)(H,31,35)/t20-,21+,22-,23-,24-/m0/s1
Definition date:	2023-09-21
Last modified:	2024-09-27
Release date:	2024-09-25
Identifier:	diphenylmethyl (1R,2S,5R)-2-({(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

V69

V69
Name:	(4S,7S,17R)-7-(hydroxymethyl)-4-(2-methylpropyl)-17-pentyl-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione
Formula:	C23 H43 N3 O5
SMILES:	CCCCCC1CCCCCNC(CCC(NC(C(NC(O1)=O)CC(C)C)=O)CO)=O
InChi:	InChI=1S/C23H43N3O5/c1-4-5-7-10-19-11-8-6-9-14-24-21(28)13-12-18(16-27)25-22(29)20(15-17(2)3)26-23(30)31-19/h17-20,27H,4-16H2,1-3H3,(H,24,28)(H,25,29)(H,26,30)/t18-,19+,20-/m0/s1
Definition date:	2016-09-30
Last modified:	2024-09-27
Release date:	2017-01-11
Identifier:	(4S,7S,17R)-7-(hydroxymethyl)-4-(2-methylpropyl)-17-pentyl-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione

V6A

V6A
Name:	selinexor, bound form
Formula:	C17 H13 F6 N7 O
SMILES:	c3n(CCC(NNc1cnccn1)=O)nc(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)n3
InChi:	InChI=1S/C17H13F6N7O/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15-26-9-30(29-15)4-1-14(31)28-27-13-8-24-2-3-25-13/h2-3,5-9H,1,4H2,(H,25,27)(H,28,31)
Synonyms:	3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-N'-(pyrazin-2-yl)propanehydrazide
Definition date:	2020-07-06
Last modified:	2024-09-27
Release date:	2021-01-27
Identifier:	3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-N'-(pyrazin-2-yl)propanehydrazide

PYJ

PYJ
Name:	PHENYLETHANE
Formula:	C8 H10
SMILES:	c1ccccc1CC
InChi:	InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3
Definition date:	2013-12-19
Last modified:	2024-09-27
Release date:	2013-12-25
Identifier:	ethylbenzene

T7Y

T7Y
Name:	N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
Formula:	C12 H14 N2 O2
SMILES:	N2(c1cccc(c1)NC(C)=O)CCCC2=O
InChi:	InChI=1S/C12H14N2O2/c1-9(15)13-10-4-2-5-11(8-10)14-7-3-6-12(14)16/h2,4-5,8H,3,6-7H2,1H3,(H,13,15)
Definition date:	2020-03-16
Last modified:	2024-09-27
Release date:	2020-03-25
Identifier:	N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide

SEB

SEB
Name:	O-BENZYLSULFONYL-SERINE
Formula:	C10 H13 N O5 S
SMILES:	O=C(O)C(N)COS(=O)(=O)Cc1ccccc1
InChi:	InChI=1S/C10H13NO5S/c11-9(10(12)13)6-16-17(14,15)7-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1
Definition date:	1999-08-12
Last modified:	2024-09-27
Identifier:	O-(benzylsulfonyl)-L-serine

MP8

MP8
Name:	(4R)-4-methyl-L-proline
Formula:	C6 H11 N O2
SMILES:	O=C(O)C1NCC(C)C1
InChi:	InChI=1S/C6H11NO2/c1-4-2-5(6(8)9)7-3-4/h4-5,7H,2-3H2,1H3,(H,8,9)/t4-,5+/m1/s1
Definition date:	2009-08-18
Last modified:	2024-09-27
Identifier:	(4R)-4-methyl-L-proline

SEC

SEC
Name:	SELENOCYSTEINE
Formula:	C3 H7 N O2 Se
SMILES:	O=C(O)C(N)C[SeH]
InChi:	InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	3-selanyl-L-alanine

TNI

TNI
Name:	5-bromo-3-[(3-bromo-4-chlorophenyl)methoxy]pyridine-2-carbaldehyde
Formula:	C13 H8 Br2 Cl N O2
SMILES:	O=Cc1ncc(Br)cc1OCc1ccc(Cl)c(Br)c1
InChi:	InChI=1S/C13H8Br2ClNO2/c14-9-4-13(12(6-18)17-5-9)19-7-8-1-2-11(16)10(15)3-8/h1-6H,7H2
Definition date:	2022-07-27
Last modified:	2024-09-27
Release date:	2023-06-28
Identifier:	5-bromo-3-[(3-bromo-4-chlorophenyl)methoxy]pyridine-2-carbaldehyde

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