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A1H0C

A1H0C
Name:	4-chloranyl-2-(2-naphthalen-1-yloxyethanoylamino)benzoic acid
Formula:	C19 H14 Cl N O4
SMILES:	OC(=O)c1ccc(Cl)cc1NC(=O)COc2cccc3ccccc23
InChi:	InChI=1S/C19H14ClNO4/c20-13-8-9-15(19(23)24)16(10-13)21-18(22)11-25-17-7-3-5-12-4-1-2-6-14(12)17/h1-10H,11H2,(H,21,22)(H,23,24)
Definition date:	2023-12-15
Last modified:	2024-12-13
Release date:	2024-12-18
Identifier:	4-chloranyl-2-(2-naphthalen-1-yloxyethanoylamino)benzoic acid

A1IDV

A1IDV
Name:	3-[[(1~{R},4~{Z})-cyclododec-4-en-1-yl]amino]-4-ethylsulfonyl-2,5,6-tris(fluoranyl)benzenesulfonamide
Formula:	C20 H29 F3 N2 O4 S2
SMILES:	CC[S](=O)(=O)c1c(F)c(F)c(c(F)c1N[CH]2CCCCCCCC=CCC2)[S](N)(=O)=O
InChi:	InChI=1S/C20H29F3N2O4S2/c1-2-30(26,27)20-16(22)15(21)19(31(24,28)29)17(23)18(20)25-14-12-10-8-6-4-3-5-7-9-11-13-14/h6,8,14,25H,2-5,7,9-13H2,1H3,(H2,24,28,29)/b8-6-/t14-/m0/s1
Definition date:	2024-06-06
Last modified:	2024-12-13
Release date:	2024-12-18
Identifier:	3-[[(1~{R},4~{Z})-cyclododec-4-en-1-yl]amino]-4-ethylsulfonyl-2,5,6-tris(fluoranyl)benzenesulfonamide

A1ILU

A1ILU
Name:	~{N}-[(1~{S})-1-(4-chlorophenyl)ethyl]-~{N}-[4-[(1~{R},3~{R})-3-[[(3~{S})-pyrrolidin-3-yl]carbamoylamino]cyclopentyl]oxyphenyl]propanamide
Formula:	C27 H35 Cl N4 O3
SMILES:	CCC(=O)N([CH](C)c1ccc(Cl)cc1)c2ccc(O[CH]3CC[CH](C3)NC(=O)N[CH]4CCNC4)cc2
InChi:	InChI=1S/C27H35ClN4O3/c1-3-26(33)32(18(2)19-4-6-20(28)7-5-19)23-9-12-24(13-10-23)35-25-11-8-21(16-25)30-27(34)31-22-14-15-29-17-22/h4-7,9-10,12-13,18,21-22,25,29H,3,8,11,14-17H2,1-2H3,(H2,30,31,34)/t18-,21+,22-,25+/m0/s1
Definition date:	2024-08-20
Last modified:	2024-12-13
Release date:	2024-12-18
Identifier:	~{N}-[(1~{S})-1-(4-chlorophenyl)ethyl]-~{N}-[4-[(1~{R},3~{R})-3-[[(3~{S})-pyrrolidin-3-yl]carbamoylamino]cyclopentyl]oxyphenyl]propanamide

A1ILV

A1ILV
Name:	~{N}-[4-[(1~{R},3~{R})-3-azanylcyclopentyl]oxyphenyl]-~{N}-[(1~{S})-1-(4-chlorophenyl)-3-methyl-3-oxidanyl-butyl]propanamide
Formula:	C25 H33 Cl N2 O3
SMILES:	CCC(=O)N([CH](CC(C)(C)O)c1ccc(Cl)cc1)c2ccc(O[CH]3CC[CH](N)C3)cc2
InChi:	InChI=1S/C25H33ClN2O3/c1-4-24(29)28(23(16-25(2,3)30)17-5-7-18(26)8-6-17)20-10-13-21(14-11-20)31-22-12-9-19(27)15-22/h5-8,10-11,13-14,19,22-23,30H,4,9,12,15-16,27H2,1-3H3/t19-,22-,23+/m1/s1
Definition date:	2024-08-20
Last modified:	2024-12-13
Release date:	2024-12-18
Identifier:	~{N}-[4-[(1~{R},3~{R})-3-azanylcyclopentyl]oxyphenyl]-~{N}-[(1~{S})-1-(4-chlorophenyl)-3-methyl-3-oxidanyl-butyl]propanamide

A1ILY

A1ILY
Name:	~{N}-[4-[(1~{R},3~{R})-3-azanylcyclopentyl]oxyphenyl]-~{N}-[(1~{S})-1-(4-chlorophenyl)ethyl]propanamide
Formula:	C22 H27 Cl N2 O2
SMILES:	CCC(=O)N([CH](C)c1ccc(Cl)cc1)c2ccc(O[CH]3CC[CH](N)C3)cc2
InChi:	InChI=1S/C22H27ClN2O2/c1-3-22(26)25(15(2)16-4-6-17(23)7-5-16)19-9-12-20(13-10-19)27-21-11-8-18(24)14-21/h4-7,9-10,12-13,15,18,21H,3,8,11,14,24H2,1-2H3/t15?,18-,21+/m0/s1
Definition date:	2024-08-20
Last modified:	2024-12-13
Release date:	2024-12-18
Identifier:	~{N}-[4-[(1~{R},3~{R})-3-azanylcyclopentyl]oxyphenyl]-~{N}-[(1~{S})-1-(4-chlorophenyl)ethyl]propanamide

A1IRY

A1IRY
Name:	Mycobactin S
Formula:	C46 H70 Fe N5 O10
SMILES:	CCCCCCCCCCCCCCCCCC=CC(=O)[N]1CCCC[CH]2NC(=O)[CH]3COC(=N3)c4ccccc4O[Fe+3](O1)O[N]5CCCC[CH](NC(=O)C[CH](C)OC2=O)C5=O
InChi:	InChI=1S/C46H71N5O10.Fe/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-42(54)50(58)31-24-23-28-38(48-43(55)39-34-60-44(49-39)36-26-20-21-29-40(36)52)46(57)61-35(2)33-41(53)47-37-27-22-25-32-51(59)45(37)56
Synonyms:	[4-[(1-hydroxy-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl] 6-[hydroxy-[(E)-octadec-2-enoyl]amino]-2-[[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate
Definition date:	2024-10-14
Last modified:	2024-12-13
Release date:	2024-12-18

A1IRZ

A1IRZ
Name:	(Ribitol-phosphate)3-(CH2)6-NH2
Formula:	C21 H48 N O22 P3
SMILES:	NCCCCCCO[P](O)(=O)OC[CH](O)[CH](O)[CH](O)CO[P](O)(=O)OC[CH](O)[CH](O)[CH](O)CO[P](O)(=O)OC[CH](O)[CH](O)[CH](O)CO
InChi:	InChI=1S/C21H48NO22P3/c22-5-3-1-2-4-6-39-45(33,34)40-9-15(26)20(31)16(27)10-43-47(37,38)44-12-18(29)21(32)17(28)11-42-46(35,36)41-8-14(25)19(30)13(24)7-23/h13-21,23-32H,1-12,22H2,(H,33,34)(H,35,36)(H,37,38)/t13-,14+,15+,16-,17-,18+,19-,20+,21-/m0/s1
Synonyms:	[(2S,3S,4R)-5-[[(2S,3R,4R)-5-[6-azanylhexoxy(oxidanyl)phosphoryl]oxy-2,3,4-tris(oxidanyl)pentoxy]-oxidanyl-phosphoryl]oxy-2,3,4-tris(oxidanyl)pentyl] [(2R,3S,4S)-2,3,4,5-tetrakis(oxidanyl)pentyl] hydrogen phosphate
Definition date:	2024-10-15
Last modified:	2024-12-13
Release date:	2024-12-18
Identifier:	[(2~{S},3~{S},4~{R})-5-[[(2~{S},3~{R},4~{R})-5-[6-azanylhexoxy(oxidanyl)phosphoryl]oxy-2,3,4-tris(oxidanyl)pentoxy]-oxidanyl-phosphoryl]oxy-2,3,4-tris(oxidanyl)pentyl] [(2~{R},3~{S},4~{S})-2,3,4,5-tetrakis(oxidanyl)pentyl] hydrogen phosphate

A1L6N

A1L6N
Name:	~{N}-[(2~{S})-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]-1~{H}-indole-2-carboxamide
Formula:	C25 H26 N4 O4
SMILES:	O=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)c3[nH]c4ccccc4c3
InChi:	InChI=1S/C25H26N4O4/c30-15-19(13-18-10-11-26-23(18)31)27-24(32)21(12-16-6-2-1-3-7-16)29-25(33)22-14-17-8-4-5-9-20(17)28-22/h1-9,14-15,18-19,21,28H,10-13H2,(H,26,31)(H,27,32)(H,29,33)/t18-,19-,21-/m0/s1
Definition date:	2024-12-04
Last modified:	2024-12-13
Release date:	2024-12-18
Identifier:	~{N}-[(2~{S})-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]-1~{H}-indole-2-carboxamide

33B

33B
Name:	3,3'-(E)-diazene-1,2-diylbis{6-[(chloroacetyl)amino]benzenesulfonic acid}
Formula:	C16 H14 Cl2 N4 O8 S2
SMILES:	ClCC(=O)Nc2ccc(/N=N/c1cc(c(NC(=O)CCl)cc1)S(=O)(=O)O)cc2S(=O)(=O)O
InChi:	InChI=1S/C16H14Cl2N4O8S2/c17-7-15(23)19-11-3-1-9(5-13(11)31(25,26)27)21-22-10-2-4-12(20-16(24)8-18)14(6-10)32(28,29)30/h1-6H,7-8H2,(H,19,23)(H,20,24)(H,25,26,27)(H,28,29,30)/b22-21+
Definition date:	2012-02-27
Last modified:	2024-12-10
Identifier:	3,3'-(E)-diazene-1,2-diylbis{6-[(chloroacetyl)amino]benzenesulfonic acid}

YHW

YHW
Name:	(5P)-3-phenyl-5-(1H-tetrazol-5-yl)-2,1-benzoxazole
Formula:	C14 H9 N5 O
SMILES:	c1c(ccc2noc(c12)c1ccccc1)c1nnn[NH]1
InChi:	InChI=1S/C14H9N5O/c1-2-4-9(5-3-1)13-11-8-10(14-15-18-19-16-14)6-7-12(11)17-20-13/h1-8H,(H,15,16,18,19)
Definition date:	2023-12-04
Last modified:	2024-12-06
Release date:	2024-12-11
Identifier:	(5P)-3-phenyl-5-(1H-tetrazol-5-yl)-2,1-benzoxazole

YI8

YI8
Name:	(5M)-5-(1H-tetrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-2,1-benzoxazole
Formula:	C15 H8 F3 N5 O
SMILES:	FC(F)(F)c1ccc(cc1)c1onc2ccc(cc12)c1nnn[NH]1
InChi:	InChI=1S/C15H8F3N5O/c16-15(17,18)10-4-1-8(2-5-10)13-11-7-9(14-19-22-23-20-14)3-6-12(11)21-24-13/h1-7H,(H,19,20,22,23)
Definition date:	2023-12-04
Last modified:	2024-12-06
Release date:	2024-12-11
Identifier:	(5M)-5-(1H-tetrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]-2,1-benzoxazole

Y4X

Y4X
Name:	N-(1,3-benzothiazol-5-yl)-3,5-difluoro-Nalpha-[(5-hydroxy-1H-indol-3-yl)acetyl]-N-methyl-L-phenylalaninamide
Formula:	C27 H22 F2 N4 O3 S
SMILES:	Oc1ccc2[NH]cc(CC(=O)NC(Cc3cc(F)cc(F)c3)C(=O)N(C)c3cc4ncsc4cc3)c2c1
InChi:	InChI=1S/C27H22F2N4O3S/c1-33(19-2-5-25-23(11-19)31-14-37-25)27(36)24(8-15-6-17(28)10-18(29)7-15)32-26(35)9-16-13-30-22-4-3-20(34)12-21(16)22/h2-7,10-14,24,30,34H,8-9H2,1H3,(H,32,35)/t24-/m1/s1
Definition date:	2023-11-20
Last modified:	2024-12-06
Release date:	2024-12-11
Identifier:	N-(1,3-benzothiazol-5-yl)-3,5-difluoro-Nalpha-[(5-hydroxy-1H-indol-3-yl)acetyl]-N-methyl-L-phenylalaninamide

YIB

YIB
Name:	(5P)-5-(1H-tetrazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]-2,1-benzoxazole
Formula:	C15 H8 F3 N5 O2
SMILES:	FC(F)(F)Oc1ccc(cc1)c1onc2ccc(cc12)c1nnn[NH]1
InChi:	InChI=1S/C15H8F3N5O2/c16-15(17,18)24-10-4-1-8(2-5-10)13-11-7-9(14-19-22-23-20-14)3-6-12(11)21-25-13/h1-7H,(H,19,20,22,23)
Definition date:	2023-12-04
Last modified:	2024-12-06
Release date:	2024-12-11
Identifier:	(5P)-5-(1H-tetrazol-5-yl)-3-[4-(trifluoromethoxy)phenyl]-2,1-benzoxazole

YIG

YIG
Name:	(5P)-3-(4-phenoxyphenyl)-5-(1H-tetrazol-5-yl)-2,1-benzoxazole
Formula:	C20 H13 N5 O2
SMILES:	c1c(ccc2noc(c12)c1ccc(Oc2ccccc2)cc1)c1nnn[NH]1
InChi:	InChI=1S/C20H13N5O2/c1-2-4-15(5-3-1)26-16-9-6-13(7-10-16)19-17-12-14(20-21-24-25-22-20)8-11-18(17)23-27-19/h1-12H,(H,21,22,24,25)
Definition date:	2023-12-04
Last modified:	2024-12-06
Release date:	2024-12-11
Identifier:	(5P)-3-(4-phenoxyphenyl)-5-(1H-tetrazol-5-yl)-2,1-benzoxazole

YIK

YIK
Name:	N-{(3P)-3-[(5P)-5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl}cyclopropanecarboxamide
Formula:	C18 H14 N6 O2
SMILES:	O=C(Nc1cccc(c1)c1onc2ccc(cc12)c1n[NH]nn1)C1CC1
InChi:	InChI=1S/C18H14N6O2/c25-18(10-4-5-10)19-13-3-1-2-11(8-13)16-14-9-12(17-20-23-24-21-17)6-7-15(14)22-26-16/h1-3,6-10H,4-5H2,(H,19,25)(H,20,21,23,24)
Definition date:	2023-12-04
Last modified:	2024-12-06
Release date:	2024-12-11
Identifier:	N-{(3P)-3-[(5P)-5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl}cyclopropanecarboxamide

YIU

YIU
Name:	N-{(3P)-3-[(5P)-5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl}cyclopentanecarboxamide
Formula:	C20 H18 N6 O2
SMILES:	O=C(Nc1cccc(c1)c1onc2ccc(cc12)c1n[NH]nn1)C1CCCC1
InChi:	InChI=1S/C20H18N6O2/c27-20(12-4-1-2-5-12)21-15-7-3-6-13(10-15)18-16-11-14(19-22-25-26-23-19)8-9-17(16)24-28-18/h3,6-12H,1-2,4-5H2,(H,21,27)(H,22,23,25,26)
Definition date:	2023-12-04
Last modified:	2024-12-06
Release date:	2024-12-11
Identifier:	N-{(3P)-3-[(5P)-5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl}cyclopentanecarboxamide

YJ3

YJ3
Name:	(3P,5P)-3-{3-[(piperidin-4-yl)oxy]phenyl}-5-(2H-tetrazol-5-yl)-2,1-benzoxazole
Formula:	C19 H18 N6 O2
SMILES:	c1c(ccc2noc(c12)c1cccc(OC2CCNCC2)c1)c1n[NH]nn1
InChi:	InChI=1S/C19H18N6O2/c1-2-12(10-15(3-1)26-14-6-8-20-9-7-14)18-16-11-13(19-21-24-25-22-19)4-5-17(16)23-27-18/h1-5,10-11,14,20H,6-9H2,(H,21,22,24,25)
Definition date:	2023-12-04
Last modified:	2024-12-06
Release date:	2024-12-11
Identifier:	(3P,5P)-3-{3-[(piperidin-4-yl)oxy]phenyl}-5-(2H-tetrazol-5-yl)-2,1-benzoxazole

YJB

YJB
Name:	(3P,5M)-3-{3-[(3,5-dichloropyridin-2-yl)oxy]phenyl}-5-(1H-tetrazol-5-yl)-2,1-benzoxazole
Formula:	C19 H10 Cl2 N6 O2
SMILES:	Clc1cc(Cl)cnc1Oc1cccc(c1)c1onc2ccc(cc12)c1nnn[NH]1
InChi:	InChI=1S/C19H10Cl2N6O2/c20-12-8-15(21)19(22-9-12)28-13-3-1-2-10(6-13)17-14-7-11(18-23-26-27-24-18)4-5-16(14)25-29-17/h1-9H,(H,23,24,26,27)
Definition date:	2023-12-04
Last modified:	2024-12-06
Release date:	2024-12-11
Identifier:	(3P,5M)-3-{3-[(3,5-dichloropyridin-2-yl)oxy]phenyl}-5-(1H-tetrazol-5-yl)-2,1-benzoxazole

YJH

YJH
Name:	(3P,5M)-3-[3-(1-cyclobutylpiperidin-4-yl)phenyl]-5-(1H-tetrazol-5-yl)-2,1-benzoxazole
Formula:	C23 H24 N6 O
SMILES:	c1c(ccc2noc(c12)c1cccc(c1)C1CCN(CC1)C1CCC1)c1nnn[NH]1
InChi:	InChI=1S/C23H24N6O/c1-3-16(15-9-11-29(12-10-15)19-5-2-6-19)13-17(4-1)22-20-14-18(23-24-27-28-25-23)7-8-21(20)26-30-22/h1,3-4,7-8,13-15,19H,2,5-6,9-12H2,(H,24,25,27,28)
Definition date:	2023-12-04
Last modified:	2024-12-06
Release date:	2024-12-11
Identifier:	(3P,5M)-3-[3-(1-cyclobutylpiperidin-4-yl)phenyl]-5-(1H-tetrazol-5-yl)-2,1-benzoxazole

Y6C

Y6C
Name:	4-oxidanylidene-4-(1,10-phenanthrolin-5-ylamino)but-2-enoic acid
Formula:	C16 H11 N3 O3
SMILES:	OC(=O)C=CC(=O)Nc1cc2cccnc2c3ncccc13
InChi:	InChI=1S/C16H11N3O3/c20-13(5-6-14(21)22)19-12-9-10-3-1-7-17-15(10)16-11(12)4-2-8-18-16/h1-9H,(H,19,20)(H,21,22)/b6-5-
Definition date:	2023-12-11
Last modified:	2024-12-06
Release date:	2024-12-11
Identifier:	4-oxidanylidene-4-(1,10-phenanthrolin-5-ylamino)but-2-enoic acid

YJQ

YJQ
Name:	N-{4-[(5P)-5-(1H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl}cyclopropanecarboxamide
Formula:	C18 H14 N6 O2
SMILES:	O=C(Nc1ccc(cc1)c1onc2ccc(cc12)c1nnn[NH]1)C1CC1
InChi:	InChI=1S/C18H14N6O2/c25-18(11-1-2-11)19-13-6-3-10(4-7-13)16-14-9-12(17-20-23-24-21-17)5-8-15(14)22-26-16/h3-9,11H,1-2H2,(H,19,25)(H,20,21,23,24)
Definition date:	2023-12-04
Last modified:	2024-12-06
Release date:	2024-12-11
Identifier:	N-{4-[(5P)-5-(1H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenyl}cyclopropanecarboxamide

A1ACB

A1ACB
Name:	5-{[5-chloro-2-(methylsulfanyl)pyrimidin-4-yl]amino}-1,3-dihydro-2H-indol-2-one
Formula:	C13 H11 Cl N4 O S
SMILES:	Clc1cnc(SC)nc1Nc1cc2CC(=O)Nc2cc1
InChi:	InChI=1S/C13H11ClN4OS/c1-20-13-15-6-9(14)12(18-13)16-8-2-3-10-7(4-8)5-11(19)17-10/h2-4,6H,5H2,1H3,(H,17,19)(H,15,16,18)
Definition date:	2024-01-09
Last modified:	2024-12-06
Release date:	2024-12-11
Identifier:	5-{[5-chloro-2-(methylsulfanyl)pyrimidin-4-yl]amino}-1,3-dihydro-2H-indol-2-one

A1ACR

A1ACR
Name:	5-[(2,5-dichloropyridin-4-yl)amino]-1,3-dihydro-2H-indol-2-one
Formula:	C13 H9 Cl2 N3 O
SMILES:	Clc1cc(Nc2cc3CC(=O)Nc3cc2)c(Cl)cn1
InChi:	InChI=1S/C13H9Cl2N3O/c14-9-6-16-12(15)5-11(9)17-8-1-2-10-7(3-8)4-13(19)18-10/h1-3,5-6H,4H2,(H,16,17)(H,18,19)
Definition date:	2024-01-16
Last modified:	2024-12-06
Release date:	2024-12-11
Identifier:	5-[(2,5-dichloropyridin-4-yl)amino]-1,3-dihydro-2H-indol-2-one

A1ACZ

A1ACZ
Name:	8-chloroadenosine
Formula:	C10 H12 Cl N5 O4
SMILES:	Nc1ncnc2c1nc(Cl)n2C1OC(CO)C(O)C1O
InChi:	InChI=1S/C10H12ClN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,9-/m1/s1
Definition date:	2024-01-17
Last modified:	2024-12-06
Release date:	2024-12-11
Identifier:	8-chloroadenosine

A1ADA

A1ADA
Name:	5-{[5-chloro-2-(dimethylamino)pyrimidin-4-yl]amino}-1,3-dihydro-2H-indol-2-one
Formula:	C14 H14 Cl N5 O
SMILES:	CN(C)c1ncc(Cl)c(n1)Nc1cc2CC(=O)Nc2cc1
InChi:	InChI=1S/C14H14ClN5O/c1-20(2)14-16-7-10(15)13(19-14)17-9-3-4-11-8(5-9)6-12(21)18-11/h3-5,7H,6H2,1-2H3,(H,18,21)(H,16,17,19)
Definition date:	2024-01-18
Last modified:	2024-12-06
Release date:	2024-12-11
Identifier:	5-{[5-chloro-2-(dimethylamino)pyrimidin-4-yl]amino}-1,3-dihydro-2H-indol-2-one

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