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IE5

IE5
Name:	Biliverdine IX Alpha
Formula:	C33 H34 N4 O6
SMILES:	Cc1c([nH]c(C=C2N=C(C=C3NC(=O)C(=C3C)C=C)C(=C2CCC(O)=O)C)c1CCC(O)=O)C=C4NC(=O)C(=C4C=C)C
InChi:	InChI=1S/C33H34N4O6/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/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15-
Synonyms:	3-[5-[(3-ethenyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[(~{Z})-[5-[(~{Z})-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
Definition date:	2022-06-27
Last modified:	2023-09-20
Release date:	2023-05-24
Identifier:	3-[5-[(3-ethenyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[(~{Z})-[5-[(~{Z})-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid

O18

O18
Name:	O-palmitoleoyl serine
Formula:	C19 H35 N O4
SMILES:	CCCCCCC=CCCCCCCCC(=O)OC[CH](N)C(O)=O
InChi:	InChI=1S/C19H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)24-16-17(20)19(22)23/h7-8,17H,2-6,9-16,20H2,1H3,(H,22,23)/b8-7-/t17-/m0/s1
Synonyms:	(2S)-2-azanyl-3-[(Z)-hexadec-9-enoyl]oxy-propanoic acid
Definition date:	2020-01-17
Last modified:	2023-09-18
Release date:	2020-07-29
Identifier:	(2~{S})-2-azanyl-3-[(~{Z})-hexadec-9-enoyl]oxy-propanoic acid

QHD

QHD
Name:	(2~{R})-2-[(2~{R})-2-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{R},4~{S},5~{S})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-2-oxidanyl-2-phosphonooxy-ethyl]-2-oxidanyl-butanedioic acid
Formula:	C27 H45 N7 O26 P4 S
SMILES:	CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS[C](O)(C[C](O)(CC(O)=O)C(O)=O)O[P](O)(O)=O
InChi:	InChI=1S/C27H45N7O26P4S/c1-25(2,19(39)22(40)30-4-3-14(35)29-5-6-65-27(44,59-62(48,49)50)9-26(43,24(41)42)7-15(36)37)10-56-64(53,54)60-63(51,52)55-8-13-18(58-61(45,46)47)17(38)23(57-13)34-12-33-16-20(28)31-11-32-21(16)34/h11-13,17-19,23,38-39,43-44H,3-10H2,1-2H3,(H,29,35)(H,30,40)(H,36,37)(H,41,42)(H,51,52)(H,53,54)(H2,28,31,32)(H2,45,46,47)(H2,48,49,50)/t13-,17+,18+,19+,23+,26-,27-/m1/s1
Definition date:	2019-11-04
Last modified:	2023-09-18
Release date:	2019-12-25
Identifier:	(2~{R})-2-[(2~{R})-2-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{R},4~{S},5~{S})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-2-oxidanyl-2-phosphonooxy-ethyl]-2-oxidanyl-butanedioic acid

M60

M60
Name:	(4S)-5-[[(2S)-1-[2-(carboxymethyl)-2-[(3S)-3-hydroxy-4-oxo-4-(phenethylamino)butanoyl]hydrazinyl]-3-methyl-1-oxo-butan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
Formula:	C32 H41 N5 O11
SMILES:	O=C(NCCc1ccccc1)C(O)CC(=O)N(NC(=O)C(NC(=O)C(NC(=O)OCc2ccccc2)CCC(=O)O)C(C)C)CC(=O)O
InChi:	InChI=1S/C32H41N5O11/c1-20(2)28(35-29(44)23(13-14-26(40)41)34-32(47)48-19-22-11-7-4-8-12-22)31(46)36-37(18-27(42)43)25(39)17-24(38)30(45)33-16-15-21-9-5-3-6-10-21/h3-12,20,23-24,28,38H,13-19H2,1-2H3,(H,33,45)(H,34,47)(H,35,44)(H,36,46)(H,40,41)(H,42,43)/t23-,24-,28-/m0/s1
Synonyms:	Cbz-GLU-VAL-azaASP-(S,S)EP-CO-NHCH2CH2Ph
Definition date:	2010-11-08
Last modified:	2023-09-18
Identifier:	(5S,8S)-5-(2-carboxyethyl)-11-{(3S)-3-hydroxy-4-oxo-4-[(2-phenylethyl)amino]butanoyl}-3,6,9-trioxo-1-phenyl-8-(propan-2-yl)-2-oxa-4,7,10,11-tetraazatridecan-13-oic acid (non-preferred name)

F3O

F3O
Name:	3'-O-L-phenylalanyladenosine 5'-(dihydrogen phosphate)
Formula:	C19 H23 N6 O8 P
SMILES:	O=P(O)(O)OCC4OC(n2cnc1c(ncnc12)N)C(O)C4OC(=O)C(N)Cc3ccccc3
InChi:	InChI=1S/C19H23N6O8P/c20-11(6-10-4-2-1-3-5-10)19(27)33-15-12(7-31-34(28,29)30)32-18(14(15)26)25-9-24-13-16(21)22-8-23-17(13)25/h1-5,8-9,11-12,14-15,18,26H,6-7,20H2,(H2,21,22,23)(H2,28,29,30)/t11-,12+,14+,15+,18+/m0/s1
Definition date:	2014-07-01
Last modified:	2023-09-18
Release date:	2014-10-01
Identifier:	3'-O-L-phenylalanyladenosine 5'-(dihydrogen phosphate)

INH

INH
Name:	N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)GLYCYL-L-ARGININE-N-PHENYLAMIDE
Formula:	C25 H35 N6 O4
SMILES:	O=C(Nc1ccccc1)C(NC(=O)C(NC(C(=O)O)C)CCc2ccccc2)CCCNC(=[NH2+])N
InChi:	InChI=1S/C25H34N6O4/c1-17(24(34)35)29-21(15-14-18-9-4-2-5-10-18)23(33)31-20(13-8-16-28-25(26)27)22(32)30-19-11-6-3-7-12-19/h2-7,9-12,17,20-21,29H,8,13-16H2,1H3,(H,30,32)(H,31,33)(H,34,35)(H4,26,27,28)/p+1/t17-,20+,21+/m1/s1
Definition date:	1999-07-08
Last modified:	2023-09-18
Identifier:	amino{[(4S)-4-{[(2S)-2-{[(1R)-1-carboxyethyl]amino}-4-phenylbutanoyl]amino}-5-oxo-5-(phenylamino)pentyl]amino}methaniminium

T6X

T6X
Name:	(2R)-2-[[6-(5-naphthalen-1-ylpentylamino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
Formula:	C27 H36 N6 O
SMILES:	CC[CH](CO)Nc1nc(NCCCCCc2cccc3ccccc23)c4ncn(C(C)C)c4n1
InChi:	InChI=1S/C27H36N6O/c1-4-22(17-34)30-27-31-25(24-26(32-27)33(18-29-24)19(2)3)28-16-9-5-6-11-20-13-10-14-21-12-7-8-15-23(20)21/h7-8,10,12-15,18-19,22,34H,4-6,9,11,16-17H2,1-3H3,(H2,28,30,31,32)/t22-/m1/s1
Definition date:	2022-12-21
Last modified:	2023-09-15
Release date:	2023-09-20
Identifier:	(2~{R})-2-[[6-(5-naphthalen-1-ylpentylamino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol

ZLE

ZLE
Name:	~{N}-[3-(2-azanylpyridin-4-yl)phenyl]propanamide
Formula:	C14 H15 N3 O
SMILES:	CCC(=O)Nc1cccc(c1)c2ccnc(N)c2
InChi:	InChI=1S/C14H15N3O/c1-2-14(18)17-12-5-3-4-10(8-12)11-6-7-16-13(15)9-11/h3-9H,2H2,1H3,(H2,15,16)(H,17,18)
Definition date:	2023-06-28
Last modified:	2023-09-15
Release date:	2023-09-20
Identifier:	~{N}-[3-(2-azanylpyridin-4-yl)phenyl]propanamide

ODC

ODC
Name:	2-chloranyl-~{N}-[2-[1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]piperidin-4-yl]ethyl]ethanamide
Formula:	C19 H26 Cl2 N2 O3
SMILES:	CC(C)(Oc1ccc(Cl)cc1)C(=O)N2CCC(CCNC(=O)CCl)CC2
InChi:	InChI=1S/C19H26Cl2N2O3/c1-19(2,26-16-5-3-15(21)4-6-16)18(25)23-11-8-14(9-12-23)7-10-22-17(24)13-20/h3-6,14H,7-13H2,1-2H3,(H,22,24)
Definition date:	2022-09-05
Last modified:	2023-09-15
Release date:	2023-09-20
Identifier:	2-chloranyl-~{N}-[2-[1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]piperidin-4-yl]ethyl]ethanamide

Q3L

Q3L
Name:	(2~{S})-3-[2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-[(1~{R},2~{R})-1-azanyl-2-oxidanyl-propyl]-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-1~{H}-imidazol-5-yl]-2-(trimethyl-$l^{4}-azanyl)propanoic acid
Formula:	C17 H31 N4 O7 S
SMILES:	C[CH](O)[CH](N)[CH]1O[CH](Sc2[nH]c(C[CH](C(O)=O)[N+](C)(C)C)cn2)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C17H30N4O7S/c1-7(22)10(18)14-12(24)11(23)13(25)16(28-14)29-17-19-6-8(20-17)5-9(15(26)27)21(2,3)4/h6-7,9-14,16,22-25H,5,18H2,1-4H3,(H-,19,20,26,27)/p+1/t7-,9+,10-,11+,12-,13-,14-,16+/m1/s1
Definition date:	2023-03-17
Last modified:	2023-09-15
Release date:	2023-09-20
Identifier:	[(2~{S})-3-[2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-[(1~{R},2~{R})-1-azanyl-2-oxidanyl-propyl]-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-1~{H}-imidazol-5-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]-trimethyl-azanium

VW0

VW0
Name:	(2~{R})-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-2,5-bis(oxidanyl)-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid
Formula:	C11 H20 N O11 P
SMILES:	C[CH](O[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH](O)[CH]1NC(C)=O)C(O)=O
InChi:	InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/t4-,6-,7-,8-,9-,11+/m1/s1
Definition date:	2023-04-12
Last modified:	2023-09-15
Release date:	2023-09-20
Identifier:	(2~{R})-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-2,5-bis(oxidanyl)-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid

O4I

O4I
Name:	2-chloranyl-~{N}-[[1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]piperidin-4-yl]methyl]ethanamide
Formula:	C18 H24 Cl2 N2 O3
SMILES:	CC(C)(Oc1ccc(Cl)cc1)C(=O)N2CCC(CC2)CNC(=O)CCl
InChi:	InChI=1S/C18H24Cl2N2O3/c1-18(2,25-15-5-3-14(20)4-6-15)17(24)22-9-7-13(8-10-22)12-21-16(23)11-19/h3-6,13H,7-12H2,1-2H3,(H,21,23)
Definition date:	2022-08-26
Last modified:	2023-09-15
Release date:	2023-09-20
Identifier:	2-chloranyl-~{N}-[[1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]piperidin-4-yl]methyl]ethanamide

KJ0

KJ0
Name:	N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiperidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-benzofuran-2-carboxamide
Formula:	C30 H40 N4 O6
SMILES:	O[CH]([CH](C[CH]1CCCNC1=O)NC(=O)[CH](CC2CCCCC2)NC(=O)c3oc4ccccc4c3)C(=O)NC5CC5
InChi:	InChI=1S/C30H40N4O6/c35-26(30(39)32-21-12-13-21)22(16-20-10-6-14-31-27(20)36)33-28(37)23(15-18-7-2-1-3-8-18)34-29(38)25-17-19-9-4-5-11-24(19)40-25/h4-5,9,11,17-18,20-23,26,35H,1-3,6-8,10,12-16H2,(H,31,36)(H,32,39)(H,33,37)(H,34,38)/t20-,22-,23-,26-/m0/s1
Definition date:	2022-09-22
Last modified:	2023-09-15
Release date:	2023-09-20
Identifier:	~{N}-[(2~{S})-3-cyclohexyl-1-[[(2~{S},3~{S})-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepiperidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-benzofuran-2-carboxamide

OU0

OU0
Name:	2-cyclopropylcarbonyl-3-propan-2-yl-1,2-oxazol-5-one
Formula:	C10 H13 N O3
SMILES:	CC(C)C1=CC(=O)ON1C(=O)C2CC2
InChi:	InChI=1S/C10H13NO3/c1-6(2)8-5-9(12)14-11(8)10(13)7-3-4-7/h5-7H,3-4H2,1-2H3
Definition date:	2022-09-20
Last modified:	2023-09-15
Release date:	2023-09-20
Identifier:	2-cyclopropylcarbonyl-3-propan-2-yl-1,2-oxazol-5-one

LFI

LFI
Name:	1-[3,5-bis(3-bromanylpropanoyl)-1,3,5-triazinan-1-yl]-3-bromanyl-propan-1-one
Formula:	C12 H18 Br3 N3 O3
SMILES:	BrCCC(=O)N1CN(CN(C1)C(=O)CCBr)C(=O)CCBr
InChi:	InChI=1S/C12H18Br3N3O3/c13-4-1-10(19)16-7-17(11(20)2-5-14)9-18(8-16)12(21)3-6-15/h1-9H2
Synonyms:	Chemical crosslinker
Definition date:	2022-07-01
Last modified:	2023-09-15
Release date:	2023-09-20
Identifier:	1-[3,5-bis(3-bromanylpropanoyl)-1,3,5-triazinan-1-yl]-3-bromanyl-propan-1-one

M79

M79
Name:	2-chloranyl-N-[[1-(2-methyl-2-phenylazanyl-propanoyl)piperidin-4-yl]methyl]ethanamide
Formula:	C18 H26 Cl N3 O2
SMILES:	CC(C)(Nc1ccccc1)C(=O)N2CCC(CC2)CNC(=O)CCl
InChi:	InChI=1S/C18H26ClN3O2/c1-18(2,21-15-6-4-3-5-7-15)17(24)22-10-8-14(9-11-22)13-20-16(23)12-19/h3-7,14,21H,8-13H2,1-2H3,(H,20,23)
Definition date:	2022-07-25
Last modified:	2023-09-15
Release date:	2023-09-20
Identifier:	2-chloranyl-~{N}-[[1-(2-methyl-2-phenylazanyl-propanoyl)piperidin-4-yl]methyl]ethanamide

3IY

3IY
Name:	[(2~{R})-1-dodecanoyloxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propan-2-yl] (8~{Z},11~{Z},14~{Z},24~{Z},27~{Z})-triaconta-8,11,14,24,27-pentaenoate
Formula:	C50 H91 N O8 P
SMILES:	C[N+](C)(C)CCOP(O)(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCC/C=CC/C=CC/C=CCCCCCCCC/C=CC/C=CCC
InChi:	InChI=1S/C50H90NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-15-13-11-9-7-2/h8,10,14,16,25-26,28-29,31-32,48H,6-7,9,11-13,15,17-24,27,30,33-47H2,1-5H3/p+1/b10-8-,16-14-,26-25-,29-28-,32-31-/t48-/m1/s1
Definition date:	2021-07-06
Last modified:	2023-09-15
Release date:	2023-09-20
Identifier:	(4R,7R,16Z,19Z,22Z,32Z,35Z)-7-[(dodecanoyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-4,9-dioxo-3,5,8-trioxa-4lambda~5~-phosphaoctatriaconta-16,19,22,32,35-pentaen-1-aminium

IEV

IEV
Name:	(2~{R})-~{N}-[4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylphenyl]-3-phenyl-2-sulfanyl-propanamide
Formula:	C21 H25 N O6 S2
SMILES:	OC[CH]1O[CH](Sc2ccc(NC(=O)[CH](S)Cc3ccccc3)cc2)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C21H25NO6S2/c23-11-15-17(24)18(25)19(26)21(28-15)30-14-8-6-13(7-9-14)22-20(27)16(29)10-12-4-2-1-3-5-12/h1-9,15-19,21,23-26,29H,10-11H2,(H,22,27)/t15-,16-,17+,18+,19-,21+/m1/s1
Definition date:	2022-03-14
Last modified:	2023-09-15
Release date:	2023-09-20
Identifier:	(2~{R})-~{N}-[4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylphenyl]-3-phenyl-2-sulfanyl-propanamide

IVB

IVB
Name:	nalfurafine
Formula:	C28 H32 N2 O5
SMILES:	CN([CH]1CC[C]2(O)[CH]3Cc4ccc(O)c5O[CH]1[C]2(CCN3CC6CC6)c45)C(=O)C=Cc7cocc7
InChi:	InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3/b7-4+/t20-,22-,26+,27+,28-/m1/s1
Synonyms:	~{N}-[(4~{R},4~{a}~{S},7~{R},7~{a}~{R},12~{b}~{S})-3-(cyclopropylmethyl)-4~{a},9-bis(oxidanyl)-1,2,4,5,6,7,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-~{N}-methyl-propanamide
Definition date:	2022-07-19
Last modified:	2023-09-15
Release date:	2023-04-12
Identifier:	(~{E})-~{N}-[(4~{R},4~{a}~{S},7~{R},7~{a}~{R},12~{b}~{S})-3-(cyclopropylmethyl)-4~{a},9-bis(oxidanyl)-1,2,4,5,6,7,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-~{N}-methyl-prop-2-enamide

J8I

J8I
Name:	~{N}-phenyl-~{N}-[1-[2-(4-sulfamoylphenyl)ethyl]piperidin-4-yl]propanamide
Formula:	C22 H29 N3 O3 S
SMILES:	CCC(=O)N(C1CCN(CC1)CCc2ccc(cc2)[S](N)(=O)=O)c3ccccc3
InChi:	InChI=1S/C22H29N3O3S/c1-2-22(26)25(19-6-4-3-5-7-19)20-13-16-24(17-14-20)15-12-18-8-10-21(11-9-18)29(23,27)28/h3-11,20H,2,12-17H2,1H3,(H2,23,27,28)
Definition date:	2023-08-07
Last modified:	2023-09-15
Release date:	2023-09-20
Identifier:	~{N}-phenyl-~{N}-[1-[2-(4-sulfamoylphenyl)ethyl]piperidin-4-yl]propanamide

84K

84K
Name:	Carfentanil
Formula:	C24 H30 N2 O3
SMILES:	O=C(OC)C1(CCN(CCc2ccccc2)CC1)N(c1ccccc1)C(=O)CC
InChi:	InChI=1S/C24H30N2O3/c1-3-22(27)26(21-12-8-5-9-13-21)24(23(28)29-2)15-18-25(19-16-24)17-14-20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3
Synonyms:	methyl 1-(2-phenylethyl)-4-(N-phenylpropanamido)piperidine-4-carboxylate
Definition date:	2023-07-12
Last modified:	2023-09-13
Release date:	2023-08-16
Identifier:	methyl 1-(2-phenylethyl)-4-(N-phenylpropanamido)piperidine-4-carboxylate

IUN

IUN
Name:	LCL-161
Formula:	C26 H33 F N4 O3 S
SMILES:	CC(NC)C(=O)NC(C1CCCCC1)C(=O)N1CCCC1c1nc(cs1)C(=O)c1ccc(F)cc1
InChi:	InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)/t16-,21-,22-/m0/s1
Synonyms:	N-[(1S)-1-cyclohexyl-2-{(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl}-2-oxoethyl]-N~2~-methyl-L-alaninamide
Definition date:	2022-01-31
Last modified:	2023-09-13
Release date:	2023-08-02
Identifier:	N-[(1S)-1-cyclohexyl-2-{(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl}-2-oxoethyl]-N~2~-methyl-L-alaninamide

RUW

RUW
Name:	(2~{R})-2-[[6-(octylamino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
Formula:	C20 H36 N6 O
SMILES:	CCCCCCCCNc1nc(N[CH](CC)CO)nc2n(cnc12)C(C)C
InChi:	InChI=1S/C20H36N6O/c1-5-7-8-9-10-11-12-21-18-17-19(26(14-22-17)15(3)4)25-20(24-18)23-16(6-2)13-27/h14-16,27H,5-13H2,1-4H3,(H2,21,23,24,25)/t16-/m1/s1
Definition date:	2022-12-06
Last modified:	2023-09-08
Release date:	2023-09-13
Identifier:	(2~{R})-2-[[6-(octylamino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol

RV6

RV6
Name:	(2~{R})-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)amino]purin-2-yl]amino]butan-1-ol
Formula:	C23 H27 N7 O
SMILES:	CC[CH](CO)Nc1nc(Nc2ccc(cc2)c3ccccn3)c4ncn(C(C)C)c4n1
InChi:	InChI=1S/C23H27N7O/c1-4-17(13-31)27-23-28-21(20-22(29-23)30(14-25-20)15(2)3)26-18-10-8-16(9-11-18)19-7-5-6-12-24-19/h5-12,14-15,17,31H,4,13H2,1-3H3,(H2,26,27,28,29)/t17-/m1/s1
Definition date:	2022-12-06
Last modified:	2023-09-08
Release date:	2023-09-13
Identifier:	(2~{R})-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)amino]purin-2-yl]amino]butan-1-ol

RVH

RVH
Name:	(2~{R})-~{N}-(1~{H}-benzimidazol-2-yl)-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)propanamide
Formula:	C18 H16 N4 O2
SMILES:	C[CH](N1Cc2ccccc2C1=O)C(=O)Nc3[nH]c4ccccc4n3
InChi:	InChI=1S/C18H16N4O2/c1-11(22-10-12-6-2-3-7-13(12)17(22)24)16(23)21-18-19-14-8-4-5-9-15(14)20-18/h2-9,11H,10H2,1H3,(H2,19,20,21,23)/t11-/m1/s1
Definition date:	2022-12-06
Last modified:	2023-09-08
Release date:	2023-09-13
Identifier:	(2~{R})-~{N}-(1~{H}-benzimidazol-2-yl)-2-(3-oxidanylidene-1~{H}-isoindol-2-yl)propanamide

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