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XCD

XCD
Name:	3-methyl-N-[(1R)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[6-(trifluoromethyl)-1H-indol-3-yl]-1H-pyrrole-2-carboxamide
Formula:	C21 H19 F3 N4 O2
SMILES:	Cc4cc(C(NC(c3c(c(c1c2c(nc1)cc(cc2)C(F)(F)F)cn3)C)=O)C)no4
InChi:	InChI=1S/C21H19F3N4O2/c1-10-6-17(28-30-10)12(3)27-20(29)19-11(2)15(8-26-19)16-9-25-18-7-13(21(22,23)24)4-5-14(16)18/h4-9,12,25-26H,1-3H3,(H,27,29)/t12-/m1/s1
Definition date:	2020-12-10
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	3-methyl-N-[(1R)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[6-(trifluoromethyl)-1H-indol-3-yl]-1H-pyrrole-2-carboxamide

XCM

XCM
Name:	3-methyl-N-[(1R)-1-(5-methyl-1H-pyrazol-3-yl)ethyl]-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide
Formula:	C21 H22 F3 N5 O
SMILES:	Cc4nnc(C(C)NC(c1c(c(cn1)C2(CC2)c3ccc(C(F)(F)F)nc3)C)=O)c4
InChi:	InChI=1S/C21H22F3N5O/c1-11-8-16(29-28-11)13(3)27-19(30)18-12(2)15(10-26-18)20(6-7-20)14-4-5-17(25-9-14)21(22,23)24/h4-5,8-10,13,26H,6-7H2,1-3H3,(H,27,30)(H,28,29)/t13-/m1/s1
Definition date:	2020-12-11
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	3-methyl-N-[(1R)-1-(5-methyl-1H-pyrazol-3-yl)ethyl]-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide

XCV

XCV
Name:	N-[(1R)-1-(5-cyano-1H-pyrazol-3-yl)ethyl]-3-methyl-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide
Formula:	C21 H19 F3 N6 O
SMILES:	c1(nnc(c1)C(NC(c2c(c(cn2)C4(c3cnc(cc3)C(F)(F)F)CC4)C)=O)C)C#N
InChi:	InChI=1S/C21H19F3N6O/c1-11-15(20(5-6-20)13-3-4-17(26-9-13)21(22,23)24)10-27-18(11)19(31)28-12(2)16-7-14(8-25)29-30-16/h3-4,7,9-10,12,27H,5-6H2,1-2H3,(H,28,31)(H,29,30)/t12-/m1/s1
Definition date:	2020-12-11
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	N-[(1R)-1-(5-cyano-1H-pyrazol-3-yl)ethyl]-3-methyl-4-{1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl}-1H-pyrrole-2-carboxamide

XE7

XE7
Name:	3-{(1R)-1-[(3-methyl-4-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1H-pyrrole-2-carbonyl)amino]ethyl}-1H-pyrazole-5-carboxamide
Formula:	C19 H19 F3 N6 O2
SMILES:	c1cc(C(F)(F)F)ncc1Cc3cnc(C(NC(C)c2cc(nn2)C(N)=O)=O)c3C
InChi:	InChI=1S/C19H19F3N6O2/c1-9-12(5-11-3-4-15(24-7-11)19(20,21)22)8-25-16(9)18(30)26-10(2)13-6-14(17(23)29)28-27-13/h3-4,6-8,10,25H,5H2,1-2H3,(H2,23,29)(H,26,30)(H,27,28)/t10-/m1/s1
Definition date:	2020-12-14
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	3-{(1R)-1-[(3-methyl-4-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-1H-pyrrole-2-carbonyl)amino]ethyl}-1H-pyrazole-5-carboxamide

V5W

V5W
Name:	4-(Cyclopentylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxo-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide
Formula:	C23 H28 Cl2 N6 O3
SMILES:	Clc1ccc(Cl)c(CNc2ncc(C(=O)NCCCN3CCOC3=O)c(NC4CCCC4)n2)c1
InChi:	InChI=1S/C23H28Cl2N6O3/c24-16-6-7-19(25)15(12-16)13-27-22-28-14-18(20(30-22)29-17-4-1-2-5-17)21(32)26-8-3-9-31-10-11-34-23(31)33/h6-7,12,14,17H,1-5,8-11,13H2,(H,26,32)(H2,27,28,29,30)
Synonyms:	2-[[2,5-bis(chloranyl)phenyl]methylamino]-4-(cyclopentylamino)-N-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide
Definition date:	2021-04-19
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	2-[[2,5-bis(chloranyl)phenyl]methylamino]-4-(cyclopentylamino)-~{N}-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide

V62

V62
Name:	2-[[2,5-bis(bromanyl)-4-methyl-phenyl]methylamino]-4-(cyclohexylamino)-N-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide
Formula:	C25 H32 Br2 N6 O3
SMILES:	Cc1cc(Br)c(CNc2ncc(C(=O)NCCCN3CCOC3=O)c(NC4CCCCC4)n2)cc1Br
InChi:	InChI=1S/C25H32Br2N6O3/c1-16-12-21(27)17(13-20(16)26)14-29-24-30-15-19(22(32-24)31-18-6-3-2-4-7-18)23(34)28-8-5-9-33-10-11-36-25(33)35/h12-13,15,18H,2-11,14H2,1H3,(H,28,34)(H2,29,30,31,32)
Definition date:	2021-04-19
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	2-[[2,5-bis(bromanyl)-4-methyl-phenyl]methylamino]-4-(cyclohexylamino)-~{N}-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide

V6B

V6B
Name:	2-[[2,5-bis(bromanyl)-4-methyl-phenyl]methylamino]-4-(cyclopentylamino)-N-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide
Formula:	C24 H30 Br2 N6 O3
SMILES:	Cc1cc(Br)c(CNc2ncc(C(=O)NCCCN3CCOC3=O)c(NC4CCCC4)n2)cc1Br
InChi:	InChI=1S/C24H30Br2N6O3/c1-15-11-20(26)16(12-19(15)25)13-28-23-29-14-18(21(31-23)30-17-5-2-3-6-17)22(33)27-7-4-8-32-9-10-35-24(32)34/h11-12,14,17H,2-10,13H2,1H3,(H,27,33)(H2,28,29,30,31)
Definition date:	2021-04-19
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	2-[[2,5-bis(bromanyl)-4-methyl-phenyl]methylamino]-4-(cyclopentylamino)-~{N}-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide

V6E

V6E
Name:	4-(cyclopentylamino)-2-[(3,4-dichlorophenyl)methylamino]-N-[3-(2-oxidanylidenepyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
Formula:	C24 H30 Cl2 N6 O2
SMILES:	Clc1ccc(CNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC4CCCC4)n2)cc1Cl
InChi:	InChI=1S/C24H30Cl2N6O2/c25-19-9-8-16(13-20(19)26)14-28-24-29-15-18(22(31-24)30-17-5-1-2-6-17)23(34)27-10-4-12-32-11-3-7-21(32)33/h8-9,13,15,17H,1-7,10-12,14H2,(H,27,34)(H2,28,29,30,31)
Definition date:	2021-04-19
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	4-(cyclopentylamino)-2-[(3,4-dichlorophenyl)methylamino]-~{N}-[3-(2-oxidanylidenepyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide

V6H

V6H
Name:	2-[[2,5-bis(fluoranyl)phenyl]methylamino]-4-(cyclopentylamino)-N-[3-(2-oxidanylidenepyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
Formula:	C24 H30 F2 N6 O2
SMILES:	Fc1ccc(F)c(CNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC4CCCC4)n2)c1
InChi:	InChI=1S/C24H30F2N6O2/c25-17-8-9-20(26)16(13-17)14-28-24-29-15-19(22(31-24)30-18-5-1-2-6-18)23(34)27-10-4-12-32-11-3-7-21(32)33/h8-9,13,15,18H,1-7,10-12,14H2,(H,27,34)(H2,28,29,30,31)
Definition date:	2021-04-19
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	2-[[2,5-bis(fluoranyl)phenyl]methylamino]-4-(cyclopentylamino)-~{N}-[3-(2-oxidanylidenepyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide

NY3

NY3
Name:	2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl ~{N}-[[3-(1~{H}-imidazol-5-yl)phenyl]methyl]carbamate
Formula:	C27 H30 N4 O4
SMILES:	CCN(CC)c1ccc2C(=C(CCOC(=O)NCc3cccc(c3)c4[nH]cnc4)C(=O)Oc2c1)C
InChi:	InChI=1S/C27H30N4O4/c1-4-31(5-2)21-9-10-22-18(3)23(26(32)35-25(22)14-21)11-12-34-27(33)29-15-19-7-6-8-20(13-19)24-16-28-17-30-24/h6-10,13-14,16-17H,4-5,11-12,15H2,1-3H3,(H,28,30)(H,29,33)
Definition date:	2021-02-09
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl ~{N}-[[3-(1~{H}-imidazol-5-yl)phenyl]methyl]carbamate

NY6

NY6
Name:	3-[2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl]-8-(1~{H}-imidazol-5-ylcarbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
Formula:	C27 H32 N6 O5
SMILES:	CCN(CC)c1ccc2C(=C(CCN3C(=O)NC4(CCN(CC4)C(=O)c5[nH]cnc5)C3=O)C(=O)Oc2c1)C
InChi:	InChI=1S/C27H32N6O5/c1-4-31(5-2)18-6-7-19-17(3)20(24(35)38-22(19)14-18)8-11-33-25(36)27(30-26(33)37)9-12-32(13-10-27)23(34)21-15-28-16-29-21/h6-7,14-16H,4-5,8-13H2,1-3H3,(H,28,29)(H,30,37)
Definition date:	2021-02-09
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	3-[2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl]-8-(1~{H}-imidazol-5-ylcarbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

NYO

NYO
Name:	(5~{R})-3-[2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl]-7-(1~{H}-imidazol-4-ylcarbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
Formula:	C26 H30 N6 O5
SMILES:	CCN(CC)c1ccc2C(=C(CCN3C(=O)N[C]4(CCN(C4)C(=O)c5c[nH]cn5)C3=O)C(=O)Oc2c1)C
InChi:	InChI=1S/C26H30N6O5/c1-4-30(5-2)17-6-7-18-16(3)19(23(34)37-21(18)12-17)8-10-32-24(35)26(29-25(32)36)9-11-31(14-26)22(33)20-13-27-15-28-20/h6-7,12-13,15H,4-5,8-11,14H2,1-3H3,(H,27,28)(H,29,36)/t26-/m1/s1
Definition date:	2021-02-09
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	(5~{R})-3-[2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl]-7-(1~{H}-imidazol-4-ylcarbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione

SJN

SJN
Name:	4-Hydroxy-7-methyl-1,8-naphthyridine-3-carboxylic acid
Formula:	C10 H8 N2 O3
SMILES:	Cc1ccc2C(=O)C(=CNc2n1)C(O)=O
InChi:	InChI=1S/C10H8N2O3/c1-5-2-3-6-8(13)7(10(14)15)4-11-9(6)12-5/h2-4H,1H3,(H,14,15)(H,11,12,13)
Synonyms:	7-methyl-4-oxidanylidene-3~{H}-1,8-naphthyridine-3-carboxylic acid
Definition date:	2020-11-18
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	7-methyl-4-oxidanylidene-1~{H}-1,8-naphthyridine-3-carboxylic acid

Q4K

Q4K
Name:	ethyl (2~{S},3~{R})-3-(5-bromanylpyridin-2-yl)-2-fluoranyl-3-oxidanyl-propanoate
Formula:	C10 H11 Br F N O3
SMILES:	CCOC(=O)[CH](F)[CH](O)c1ccc(Br)cn1
InChi:	InChI=1S/C10H11BrFNO3/c1-2-16-10(15)8(12)9(14)7-4-3-6(11)5-13-7/h3-5,8-9,14H,2H2,1H3/t8-,9+/m0/s1
Definition date:	2020-05-11
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	ethyl (2~{S},3~{R})-3-(5-bromanylpyridin-2-yl)-2-fluoranyl-3-oxidanyl-propanoate

Q4Z

Q4Z
Name:	[(3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-2-methyl-6,7-bis(oxidanyl)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d][1,3]oxazol-1-ium-5-yl]methyl sulfate
Formula:	C8 H13 N O8 S
SMILES:	CC1=[NH+][CH]2[CH](O)[CH](O)[CH](CO[S]([O-])(=O)=O)O[CH]2O1
InChi:	InChI=1S/C8H13NO8S/c1-3-9-5-7(11)6(10)4(17-8(5)16-3)2-15-18(12,13)14/h4-8,10-11H,2H2,1H3,(H,12,13,14)/t4-,5-,6-,7-,8+/m1/s1
Definition date:	2020-05-12
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	[(3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-2-methyl-6,7-bis(oxidanyl)-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d][1,3]oxazol-1-ium-5-yl]methyl sulfate

QN5

QN5
Name:	2-(2-methyl-1~{H}-indol-3-yl)ethanoic acid
Formula:	C11 H11 N O2
SMILES:	Cc1[nH]c2ccccc2c1CC(O)=O
InChi:	InChI=1S/C11H11NO2/c1-7-9(6-11(13)14)8-4-2-3-5-10(8)12-7/h2-5,12H,6H2,1H3,(H,13,14)
Synonyms:	2-Methylindole-3-acetic acid
Definition date:	2020-07-08
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	2-(2-methyl-1~{H}-indol-3-yl)ethanoic acid

M8T

M8T
Name:	2'-fluoro-,3',3'-c-di-AMP
Formula:	C20 H22 F2 N10 O10 P2
SMILES:	Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](F)[CH](O[CH]5CO[P](O)(=O)O[CH]4[CH]3F)n6cnc7c(N)ncnc67
InChi:	InChI=1S/C20H22F2N10O10P2/c21-9-13-7(39-19(9)31-5-29-11-15(23)25-3-27-17(11)31)1-37-43(33,34)42-14-8(2-38-44(35,36)41-13)40-20(10(14)22)32-6-30-12-16(24)26-4-28-18(12)32/h3-10,13-14,19-20H,1-2H2,(H,33,34)(H,35,36)(H2,23,25,27)(H2,24,26,28)/t7-,8-,9-,10-,13-,14-,19-,20-/m1/s1
Definition date:	2019-10-07
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	9-[(1~{R},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{R})-17-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]purin-6-amine

E5C

E5C
Name:	(3R)-3-[[(3S)-3-ethylpiperidin-1-yl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
Formula:	C17 H23 N O4
SMILES:	CC[CH]1CCCN(C1)C[CH]2Cc3cc(O)cc(O)c3C(=O)O2
InChi:	InChI=1S/C17H23NO4/c1-2-11-4-3-5-18(9-11)10-14-7-12-6-13(19)8-15(20)16(12)17(21)22-14/h6,8,11,14,19-20H,2-5,7,9-10H2,1H3/t11-,14+/m0/s1
Definition date:	2019-10-17
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	(3~{R})-3-[[(3~{S})-3-ethylpiperidin-1-yl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one

E5R

E5R
Name:	(3R)-3-[[(3R)-3-methylpiperidin-1-yl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
Formula:	C16 H21 N O4
SMILES:	C[CH]1CCCN(C1)C[CH]2Cc3cc(O)cc(O)c3C(=O)O2
InChi:	InChI=1S/C16H21NO4/c1-10-3-2-4-17(8-10)9-13-6-11-5-12(18)7-14(19)15(11)16(20)21-13/h5,7,10,13,18-19H,2-4,6,8-9H2,1H3/t10-,13-/m1/s1
Definition date:	2019-10-21
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	(3~{R})-3-[[(3~{R})-3-methylpiperidin-1-yl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one

I33

I33
Name:	7-chloro-N-(quinuclidin-3-yl)benzo[b]thiophene-2-carboxamide
Formula:	C16 H17 Cl N2 O S
SMILES:	Clc1cccc2cc(sc12)C(=O)N[CH]3CN4CCC3CC4
InChi:	InChI=1S/C16H17ClN2OS/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19/h1-3,8,10,13H,4-7,9H2,(H,18,20)/t13-/m0/s1
Definition date:	2021-04-09
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	~{N}-[(3~{R})-1-azabicyclo[2.2.2]octan-3-yl]-7-chloranyl-1-benzothiophene-2-carboxamide

I34

I34
Name:	N-(5-Chloro-2,4-dimethoxyphenyl)-N'-(5-methyl-3-isoxazolyl)-urea
Formula:	C13 H14 Cl N3 O4
SMILES:	COc1cc(OC)c(NC(=O)Nc2cc(C)on2)cc1Cl
InChi:	InChI=1S/C13H14ClN3O4/c1-7-4-12(17-21-7)16-13(18)15-9-5-8(14)10(19-2)6-11(9)20-3/h4-6H,1-3H3,(H2,15,16,17,18)
Definition date:	2021-04-09
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	1-(5-chloranyl-2,4-dimethoxy-phenyl)-3-(5-methyl-1,2-oxazol-3-yl)urea

9ZW

9ZW
Name:	4-methyl-3-(morpholin-4-ylmethyl)-7-[(1~{R})-1-phenylethoxy]chromen-2-one
Formula:	C23 H25 N O4
SMILES:	C[CH](Oc1ccc2C(=C(CN3CCOCC3)C(=O)Oc2c1)C)c4ccccc4
InChi:	InChI=1S/C23H25NO4/c1-16-20-9-8-19(27-17(2)18-6-4-3-5-7-18)14-22(20)28-23(25)21(16)15-24-10-12-26-13-11-24/h3-9,14,17H,10-13,15H2,1-2H3/t17-/m1/s1
Definition date:	2021-02-09
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	4-methyl-3-(morpholin-4-ylmethyl)-7-[(1~{R})-1-phenylethoxy]chromen-2-one

9ZX

9ZX
Name:	4-methyl-3-(morpholin-4-ylmethyl)-7-[(2~{S})-2-phenylpropoxy]chromen-2-one
Formula:	C24 H27 N O4
SMILES:	C[CH](COc1ccc2C(=C(CN3CCOCC3)C(=O)Oc2c1)C)c4ccccc4
InChi:	InChI=1S/C24H27NO4/c1-17(19-6-4-3-5-7-19)16-28-20-8-9-21-18(2)22(24(26)29-23(21)14-20)15-25-10-12-27-13-11-25/h3-9,14,17H,10-13,15-16H2,1-2H3/t17-/m1/s1
Definition date:	2021-02-09
Last modified:	2021-05-14
Release date:	2021-05-19
Identifier:	4-methyl-3-(morpholin-4-ylmethyl)-7-[(2~{S})-2-phenylpropoxy]chromen-2-one

UI1

UI1
Name:	6-[(Z)-AMINO(IMINO)METHYL]-N-[4-(AMINOMETHYL)PHENYL]-4-(PYRIMIDIN-2-YLAMINO)-2-NAPHTHAMIDE
Formula:	C23 H21 N7 O
SMILES:	NCc1ccc(cc1)NC(=O)c1cc(Nc2ncccn2)c2cc(ccc2c1)C(=N)N
InChi:	InChI=1S/C23H21N7O/c24-13-14-2-6-18(7-3-14)29-22(31)17-10-15-4-5-16(21(25)26)11-19(15)20(12-17)30-23-27-8-1-9-28-23/h1-12H,13,24H2,(H3,25,26)(H,29,31)(H,27,28,30)
Definition date:	2004-03-26
Last modified:	2021-05-13
Identifier:	N-[4-(aminomethyl)phenyl]-6-carbamimidoyl-4-[(pyrimidin-2-yl)amino]naphthalene-2-carboxamide

X12

X12
Name:	2-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-amino-5-carbamimidamido-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]ethanoic acid
Formula:	C96 H153 N31 O25
SMILES:	C[CH](O)[CH](NC(=O)[CH](N)CCCNC(N)=N)C(=O)N[CH](Cc1ccc(O)cc1)C(=O)NCCCC[CH](NC(=O)[CH](Cc2ccc(O)cc2)NC(=O)[CH](NC(=O)[CH](N)CCCNC(N)=N)[CH](C)O)C(=O)NCCCC[CH](NC(=O)[CH](CCCCNC(=O)[CH](Cc3ccc(O)cc3)NC(=O)[CH](NC(=O)[CH](N)CCCNC(N)=N)[CH](C)O)NC(=O)[CH](Cc4ccc(O)cc4)NC(=O)[CH](NC(=O)[CH](N)CCCNC(N)=N)[CH](C)O)C(=O)NCC(O)=O
InChi:	InChI=1S/C96H153N31O25/c1-50(128)74(124-78(138)62(97)15-11-41-112-93(101)102)89(149)120-69(45-54-22-30-58(132)31-23-54)84(144)110-39-9-5-19-66(118-87(147)71(47-56-26-34-60(134)35-27-56)122-91(151)76(52(3)130)126-80(140)64(99)17-13-43-114-95(105)106)82(142)109-38-8-6-20-67(83(143)116-49-73(136)137)117-86(146)68(119-88(148)72(48-57-28-36-61(135)37-29-57)123-92(152)77(53(4)131)127-81(141)65(100)18-14-44-115-96(107)108)21-7-10-40-111-85(145)70(46-55-24-32-59(133)33-25-55)121-90(150)75(51(2)129)125-79(139)63(98)16-12-42-113-94(103)104/h22-37,50-53,62-72,74-77,128-135H,5-21,38-49,97-100H2,1-4H3,(H,109,142)(H,110,144)(H,111,145)(H,116,143)(H,117,146)(H,118,147)(H,119,148)(H,120,149)(H,121,150)(H,122,151)(H,123,152)(H,124,138)(H,125,139)(H,126,140)(H,127,141)(H,136,137)(H4,101,102,112)(H4,103,104,113)(H4,105,106,114)(H4,107,108,115)/t50-,51-,52-,53-,62-,63-,64-,65-,66+,67+,68+,69-,70-,71-,72-,74-,75-,76-,77-/m1/s1
Definition date:	2008-06-11
Last modified:	2021-05-11
Identifier:	2-[[(2~{S})-2,6-bis[[(2~{S})-2,6-bis[[(2~{R})-2-[[(2~{R},3~{R})-2-[[(2~{R})-2-azanyl-5-carbamimidamido-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]ethanoic acid

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