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80I

80I
Name:	[(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indol-2-yl)carbonylamino]-4-methyl-pentanoyl]amino]-2-oxidanylidene-4-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butyl] dihydrogen phosphate
Formula:	C24 H33 N4 O9 P
SMILES:	COc1cccc2[nH]c(cc12)C(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]3CCNC3=O)C(=O)CO[P](O)(O)=O
InChi:	InChI=1S/C24H33N4O9P/c1-13(2)9-18(28-24(32)19-11-15-16(26-19)5-4-6-21(15)36-3)23(31)27-17(10-14-7-8-25-22(14)30)20(29)12-37-38(33,34)35/h4-6,11,13-14,17-18,26H,7-10,12H2,1-3H3,(H,25,30)(H,27,31)(H,28,32)(H2,33,34,35)/t14-,17-,18-/m0/s1
Definition date:	2021-11-09
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	[(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indol-2-yl)carbonylamino]-4-methyl-pentanoyl]amino]-2-oxidanylidene-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butyl] dihydrogen phosphate

OV0

OV0
Name:	2-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-5H-pyrrolo[3,4-b]pyridin-5-one
Formula:	C24 H18 F2 N4 O2
SMILES:	O=C(c1ccc(Nc2cc(nc3C=NC(=O)c32)c2c(F)cccc2F)cc1)N1CCCC1
InChi:	InChI=1S/C24H18F2N4O2/c25-16-4-3-5-17(26)21(16)18-12-19(22-20(29-18)13-27-23(22)31)28-15-8-6-14(7-9-15)24(32)30-10-1-2-11-30/h3-9,12-13H,1-2,10-11H2,(H,28,29)
Definition date:	2022-05-16
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	2-(2,6-difluorophenyl)-4-[4-(pyrrolidine-1-carbonyl)anilino]-5H-pyrrolo[3,4-b]pyridin-5-one

OVC

OVC
Name:	2-(2,6-difluorophenyl)-4-(4-methoxyanilino)-5H-pyrrolo[3,4-d]pyrimidin-5-one
Formula:	C19 H12 F2 N4 O2
SMILES:	Fc1cccc(F)c1c1nc2C=NC(=O)c2c(n1)Nc1ccc(OC)cc1
InChi:	InChI=1S/C19H12F2N4O2/c1-27-11-7-5-10(6-8-11)23-18-16-14(9-22-19(16)26)24-17(25-18)15-12(20)3-2-4-13(15)21/h2-9H,1H3,(H,23,24,25)
Definition date:	2022-05-16
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	2-(2,6-difluorophenyl)-4-(4-methoxyanilino)-5H-pyrrolo[3,4-d]pyrimidin-5-one

OVI

OVI
Name:	2-(4-{[2-(2,6-difluorophenyl)-5-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}phenyl)-N-ethylacetamide
Formula:	C22 H17 F2 N5 O2
SMILES:	CCNC(=O)Cc1ccc(cc1)Nc1nc(nc2C=NC(=O)c21)c1c(F)cccc1F
InChi:	InChI=1S/C22H17F2N5O2/c1-2-25-17(30)10-12-6-8-13(9-7-12)27-21-19-16(11-26-22(19)31)28-20(29-21)18-14(23)4-3-5-15(18)24/h3-9,11H,2,10H2,1H3,(H,25,30)(H,27,28,29)
Definition date:	2022-05-16
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	2-(4-{[2-(2,6-difluorophenyl)-5-oxo-5H-pyrrolo[3,4-d]pyrimidin-4-yl]amino}phenyl)-N-ethylacetamide

7IL

7IL
Name:	N-[(1R)-2-(tert-butylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-N-(4-tert-butylphenyl)-1H-imidazole-5-carboxamide
Formula:	C25 H31 N5 O2
SMILES:	CC(C)(C)NC(=O)[CH](N(c1ccc(cc1)C(C)(C)C)C(=O)c2[nH]cnc2)c3cccnc3
InChi:	InChI=1S/C25H31N5O2/c1-24(2,3)18-9-11-19(12-10-18)30(23(32)20-15-27-16-28-20)21(17-8-7-13-26-14-17)22(31)29-25(4,5)6/h7-16,21H,1-6H3,(H,27,28)(H,29,31)/t21-/m1/s1
Synonyms:	N-[(1R)-2-(Tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)-1H-imidazole-5-carboxamide
Definition date:	2021-08-11
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	~{N}-[(1~{R})-2-(~{tert}-butylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-~{N}-(4-~{tert}-butylphenyl)-1~{H}-imidazole-5-carboxamide

EIB

EIB
Name:	[(3S,3aR,4R,6Z,9S,10E,11aR)-9-acetyloxy-6-(acetyloxymethyl)-3,10-dimethyl-2-oxidanylidene-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] (E)-2-methyl-4-oxidanyl-but-2-enoate
Formula:	C24 H32 O9
SMILES:	C[CH]1[CH]2[CH](CC(=CC[CH](OC(C)=O)C(=C[CH]2OC1=O)C)COC(C)=O)OC(=O)C(C)=CCO
InChi:	InChI=1S/C24H32O9/c1-13(8-9-25)23(28)32-21-11-18(12-30-16(4)26)6-7-19(31-17(5)27)14(2)10-20-22(21)15(3)24(29)33-20/h6,8,10,15,19-22,25H,7,9,11-12H2,1-5H3/b13-8+,14-10+,18-6-/t15-,19-,20+,21+,22-/m0/s1
Synonyms:	Bound form of Eupalinolide B
Definition date:	2020-07-03
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	[(3~{S},3~{a}~{R},4~{R},6~{Z},9~{S},10~{E},11~{a}~{R})-9-acetyloxy-6-(acetyloxymethyl)-3,10-dimethyl-2-oxidanylidene-3~{a},4,5,8,9,11~{a}-hexahydro-3~{H}-cyclodeca[b]furan-4-yl] (~{E})-2-methyl-4-oxidanyl-but-2-enoate

7QZ

7QZ
Name:	N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(5-{[(2-fluorophenyl)carbamoyl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-1H-indol-4-yl}-2,2,2-trifluoroethane-1-sulfonamide
Formula:	C35 H29 F4 N7 O4 S
SMILES:	Fc1ccccc1NC(=O)NC1=CC(=CN(C)C1=O)c1cc2c(ccn2C(C)(c2ccccn2)c2ccccn2)c(c1)NS(=O)(=O)CC(F)(F)F
InChi:	InChI=1S/C35H29F4N7O4S/c1-34(30-11-5-7-14-40-30,31-12-6-8-15-41-31)46-16-13-24-27(44-51(49,50)21-35(37,38)39)17-22(19-29(24)46)23-18-28(32(47)45(2)20-23)43-33(48)42-26-10-4-3-9-25(26)36/h3-20,44H,21H2,1-2H3,(H2,42,43,48)
Definition date:	2021-08-18
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(5-{[(2-fluorophenyl)carbamoyl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-1H-indol-4-yl}-2,2,2-trifluoroethane-1-sulfonamide

7R5

7R5
Name:	N-(3-chloropyridin-4-yl)-2-[2-(morpholin-4-yl)-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide
Formula:	C17 H17 Cl N6 O3
SMILES:	Clc1cnccc1NC(=O)Cn1ccc2C(=O)NC(=Nc12)N1CCOCC1
InChi:	InChI=1S/C17H17ClN6O3/c18-12-9-19-3-1-13(12)20-14(25)10-24-4-2-11-15(24)21-17(22-16(11)26)23-5-7-27-8-6-23/h1-4,9H,5-8,10H2,(H,19,20,25)(H,21,22,26)
Definition date:	2021-08-19
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	N-(3-chloropyridin-4-yl)-2-[2-(morpholin-4-yl)-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide

7RB

7RB
Name:	2-[2-(4-benzylpiperidin-1-yl)-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-chloropyridin-4-yl)acetamide
Formula:	C25 H25 Cl N6 O2
SMILES:	Clc1cnccc1NC(=O)Cn1ccc2C(=O)NC(=Nc12)N1CCC(CC1)Cc1ccccc1
InChi:	InChI=1S/C25H25ClN6O2/c26-20-15-27-10-6-21(20)28-22(33)16-32-13-9-19-23(32)29-25(30-24(19)34)31-11-7-18(8-12-31)14-17-4-2-1-3-5-17/h1-6,9-10,13,15,18H,7-8,11-12,14,16H2,(H,27,28,33)(H,29,30,34)
Definition date:	2021-08-19
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	2-[2-(4-benzylpiperidin-1-yl)-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-chloropyridin-4-yl)acetamide

7SC

7SC
Name:	N-(3-chloropyridin-4-yl)-2-{4-oxo-2-[(2-phenylethyl)amino]-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide
Formula:	C21 H19 Cl N6 O2
SMILES:	Clc1cnccc1NC(=O)Cn1ccc2C(=O)NC(=Nc21)NCCc1ccccc1
InChi:	InChI=1S/C21H19ClN6O2/c22-16-12-23-9-7-17(16)25-18(29)13-28-11-8-15-19(28)26-21(27-20(15)30)24-10-6-14-4-2-1-3-5-14/h1-5,7-9,11-12H,6,10,13H2,(H,23,25,29)(H2,24,26,27,30)
Definition date:	2021-08-19
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	N-(3-chloropyridin-4-yl)-2-{4-oxo-2-[(2-phenylethyl)amino]-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide

7SH

7SH
Name:	N-(3-chloropyridin-4-yl)-2-{5-(3-cyano-4-hydroxyphenyl)-3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide
Formula:	C27 H19 Cl N8 O3
SMILES:	Cn1cc(C#CCN2C=Nc3n(CC(=O)Nc4ccncc4Cl)cc(c4ccc(O)c(C#N)c4)c3C2=O)cn1
InChi:	InChI=1S/C27H19ClN8O3/c1-34-13-17(11-32-34)3-2-8-35-16-31-26-25(27(35)39)20(18-4-5-23(37)19(9-18)10-29)14-36(26)15-24(38)33-22-6-7-30-12-21(22)28/h4-7,9,11-14,16,37H,8,15H2,1H3,(H,30,33,38)
Definition date:	2021-08-19
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	N-(3-chloropyridin-4-yl)-2-{5-(3-cyano-4-hydroxyphenyl)-3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide

7SO

7SO
Name:	N-(3-chloropyridin-4-yl)-2-{5-(3-cyanophenyl)-3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide
Formula:	C27 H19 Cl N8 O2
SMILES:	Cn1cc(C#CCN2C=Nc3n(CC(=O)Nc4ccncc4Cl)cc(c4cccc(C#N)c4)c3C2=O)cn1
InChi:	InChI=1S/C27H19ClN8O2/c1-34-14-19(12-32-34)5-3-9-35-17-31-26-25(27(35)38)21(20-6-2-4-18(10-20)11-29)15-36(26)16-24(37)33-23-7-8-30-13-22(23)28/h2,4,6-8,10,12-15,17H,9,16H2,1H3,(H,30,33,37)
Definition date:	2021-08-19
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	N-(3-chloropyridin-4-yl)-2-{5-(3-cyanophenyl)-3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide

7ST

7ST
Name:	N-[5-chloro-2-(morpholin-4-yl)pyridin-4-yl]-2-{5-(3-cyano-4-hydroxy-5-methylphenyl)-3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide
Formula:	C32 H28 Cl N9 O4
SMILES:	N#Cc1cc(cc(C)c1O)c1cn(CC(=O)Nc2cc(ncc2Cl)N2CCOCC2)c2N=CN(CC#Cc3cn(C)nc3)C(=O)c12
InChi:	InChI=1S/C32H28ClN9O4/c1-20-10-22(11-23(13-34)30(20)44)24-17-42(18-28(43)38-26-12-27(35-15-25(26)33)40-6-8-46-9-7-40)31-29(24)32(45)41(19-36-31)5-3-4-21-14-37-39(2)16-21/h10-12,14-17,19,44H,5-9,18H2,1-2H3,(H,35,38,43)
Definition date:	2021-08-19
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	N-[5-chloro-2-(morpholin-4-yl)pyridin-4-yl]-2-{5-(3-cyano-4-hydroxy-5-methylphenyl)-3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide

7SZ

7SZ
Name:	N-[5-chloro-2-(4-methylpiperazin-1-yl)pyridin-4-yl]-2-{5-(3-cyano-4-hydroxy-5-methylphenyl)-3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide
Formula:	C33 H31 Cl N10 O3
SMILES:	Cn1cc(C#CCN2C=Nc3n(CC(=O)Nc4cc(ncc4Cl)N4CCN(C)CC4)cc(c4cc(C#N)c(O)c(C)c4)c3C2=O)cn1
InChi:	InChI=1S/C33H31ClN10O3/c1-21-11-23(12-24(14-35)31(21)46)25-18-44(32-30(25)33(47)43(20-37-32)6-4-5-22-15-38-41(3)17-22)19-29(45)39-27-13-28(36-16-26(27)34)42-9-7-40(2)8-10-42/h11-13,15-18,20,46H,6-10,19H2,1-3H3,(H,36,39,45)
Definition date:	2021-08-19
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	N-[5-chloro-2-(4-methylpiperazin-1-yl)pyridin-4-yl]-2-{5-(3-cyano-4-hydroxy-5-methylphenyl)-3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide

7TH

7TH
Name:	5-nitro-2-[(3-phenylpropyl)amino]benzoic acid
Formula:	C16 H16 N2 O4
SMILES:	[O-][N+](=O)c1ccc(NCCCc2ccccc2)c(c1)C(=O)O
InChi:	InChI=1S/C16H16N2O4/c19-16(20)14-11-13(18(21)22)8-9-15(14)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17H,4,7,10H2,(H,19,20)
Definition date:	2021-08-20
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	5-nitro-2-[(3-phenylpropyl)amino]benzoic acid

7TW

7TW
Name:	2-{[2-(1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid
Formula:	C17 H15 N3 O4
SMILES:	[O-][N+](=O)c1ccc(NCCc2c[NH]c3ccccc32)c(c1)C(=O)O
InChi:	InChI=1S/C17H15N3O4/c21-17(22)14-9-12(20(23)24)5-6-16(14)18-8-7-11-10-19-15-4-2-1-3-13(11)15/h1-6,9-10,18-19H,7-8H2,(H,21,22)
Definition date:	2021-08-20
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	2-{[2-(1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid

7WE

7WE
Name:	4-chloro-5-{4-[(dimethylamino)methyl]anilino}-2-methylpyridazin-3(2H)-one
Formula:	C14 H17 Cl N4 O
SMILES:	CN1N=CC(Nc2ccc(CN(C)C)cc2)=C(Cl)C1=O
InChi:	InChI=1S/C14H17ClN4O/c1-18(2)9-10-4-6-11(7-5-10)17-12-8-16-19(3)14(20)13(12)15/h4-8,17H,9H2,1-3H3
Definition date:	2021-08-23
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	4-chloro-5-{4-[(dimethylamino)methyl]anilino}-2-methylpyridazin-3(2H)-one

7WN

7WN
Name:	4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyridazin-3(2H)-one
Formula:	C14 H15 Cl N4 O
SMILES:	CN1N=CC(Nc2cc3CNCCc3cc2)=C(Cl)C1=O
InChi:	InChI=1S/C14H15ClN4O/c1-19-14(20)13(15)12(8-17-19)18-11-3-2-9-4-5-16-7-10(9)6-11/h2-3,6,8,16,18H,4-5,7H2,1H3
Definition date:	2021-08-23
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyridazin-3(2H)-one

7WZ

7WZ
Name:	5-[4-(aminomethyl)anilino]-4-chloro-2-methylpyridazin-3(2H)-one
Formula:	C12 H13 Cl N4 O
SMILES:	CN1N=CC(Nc2ccc(CN)cc2)=C(Cl)C1=O
InChi:	InChI=1S/C12H13ClN4O/c1-17-12(18)11(13)10(7-15-17)16-9-4-2-8(6-14)3-5-9/h2-5,7,16H,6,14H2,1H3
Definition date:	2021-08-23
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	5-[4-(aminomethyl)anilino]-4-chloro-2-methylpyridazin-3(2H)-one

7XE

7XE
Name:	4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyridazin-3(2H)-one
Formula:	C14 H15 Cl N4 O
SMILES:	CN1N=CC(Nc2cc3CCNCc3cc2)=C(Cl)C1=O
InChi:	InChI=1S/C14H15ClN4O/c1-19-14(20)13(15)12(8-17-19)18-11-3-2-10-7-16-5-4-9(10)6-11/h2-3,6,8,16,18H,4-5,7H2,1H3
Definition date:	2021-08-23
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyridazin-3(2H)-one

6IV

6IV
Name:	2-[1-(1,1,3-trioxo-2,3-dihydro-1H-1lambda~6~,2-benzothiazol-6-yl)-1H-1,2,3-triazol-4-yl]ethyl beta-L-gulopyranoside
Formula:	C17 H20 N4 O9 S
SMILES:	OC1C(O)C(O)C(CO)OC1OCCc1cn(nn1)c1ccc2c(c1)S(=O)(=O)NC2=O
InChi:	InChI=1S/C17H20N4O9S/c22-7-11-13(23)14(24)15(25)17(30-11)29-4-3-8-6-21(20-18-8)9-1-2-10-12(5-9)31(27,28)19-16(10)26/h1-2,5-6,11,13-15,17,22-25H,3-4,7H2,(H,19,26)/t11-,13+,14-,15-,17-/m0/s1
Definition date:	2021-08-10
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	2-[1-(1,1,3-trioxo-2,3-dihydro-1H-1lambda~6~,2-benzothiazol-6-yl)-1H-1,2,3-triazol-4-yl]ethyl beta-L-gulopyranoside

6IZ

6IZ
Name:	3-[4-(1H-benzimidazol-2-yl)phenyl]-N-(4-fluorophenyl)oxetane-3-carboxamide
Formula:	C23 H18 F N3 O2
SMILES:	O=C(Nc1ccc(F)cc1)C1(COC1)c1ccc(cc1)c1nc2ccccc2[NH]1
InChi:	InChI=1S/C23H18FN3O2/c24-17-9-11-18(12-10-17)25-22(28)23(13-29-14-23)16-7-5-15(6-8-16)21-26-19-3-1-2-4-20(19)27-21/h1-12H,13-14H2,(H,25,28)(H,26,27)
Definition date:	2021-08-10
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	3-[4-(1H-benzimidazol-2-yl)phenyl]-N-(4-fluorophenyl)oxetane-3-carboxamide

I3Q

I3Q
Name:	(4S,7R,11S,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-4-[(furan-2-yl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide
Formula:	C34 H45 N7 O8
SMILES:	NCCOCCNC(=O)C1CCNC(=O)C=CC(=O)N2CCCC(C2)C(=O)NC(Cc2ccco2)C(=O)NCc2ccccc2CC(=O)N1
InChi:	InChI=1S/C34H45N7O8/c35-12-17-48-18-14-37-33(46)27-11-13-36-29(42)9-10-31(44)41-15-3-7-25(22-41)32(45)40-28(20-26-8-4-16-49-26)34(47)38-21-24-6-2-1-5-23(24)19-30(43)39-27/h1-2,4-6,8-10,16,25,27-28H,3,7,11-15,17-22,35H2,(H,36,42)(H,37,46)(H,38,47)(H,39,43)(H,40,45)/b10-9+/t25-,27+,28+/m1/s1
Synonyms:	Macrocyclic Inhibitor JOMBt
Definition date:	2022-01-10
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	(4S,7R,11S,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-4-[(furan-2-yl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide

I3X

I3X
Name:	(4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-7-benzyl-4-[([1,1'-biphenyl]-4-yl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide
Formula:	C49 H57 N7 O7
SMILES:	NCCOCCNC(=O)C1NC(=O)Cc2ccccc2CNC(=O)C(Cc2ccc(cc2)c2ccccc2)NC(=O)C2(CCCN(C2)C(=O)C=CC(=O)NCC1)Cc1ccccc1
InChi:	InChI=1S/C49H57N7O7/c50-24-28-63-29-26-52-46(60)41-22-25-51-43(57)20-21-45(59)56-27-9-23-49(34-56,32-36-10-3-1-4-11-36)48(62)55-42(30-35-16-18-38(19-17-35)37-12-5-2-6-13-37)47(61)53-33-40-15-8-7-14-39(40)31-44(58)54-41/h1-8,10-21,41-42H,9,22-34,50H2,(H,51,57)(H,52,60)(H,53,61)(H,54,58)(H,55,62)/b21-20+/t41-,42-,49-/m0/s1
Definition date:	2022-01-10
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	(4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-7-benzyl-4-[([1,1'-biphenyl]-4-yl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide

I44

I44
Name:	(4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-4-[(4-benzoylphenyl)methyl]-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide
Formula:	C50 H57 N7 O8
SMILES:	O=C(c1ccccc1)c1ccc(cc1)CC1NC(=O)C2(CCCN(C2)C(=O)C=CC(=O)NCCC(NC(=O)Cc2ccccc2CNC1=O)C(=O)NCCOCCN)Cc1ccccc1
InChi:	InChI=1S/C50H57N7O8/c51-24-28-65-29-26-53-47(62)41-22-25-52-43(58)20-21-45(60)57-27-9-23-50(34-57,32-36-10-3-1-4-11-36)49(64)56-42(48(63)54-33-40-15-8-7-14-39(40)31-44(59)55-41)30-35-16-18-38(19-17-35)46(61)37-12-5-2-6-13-37/h1-8,10-21,41-42H,9,22-34,51H2,(H,52,58)(H,53,62)(H,54,63)(H,55,59)(H,56,64)/b21-20+/t41-,42-,50-/m0/s1
Definition date:	2022-01-10
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	(4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-4-[(4-benzoylphenyl)methyl]-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide

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