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OC0

OC0
Name:	[(1~{R})-1-[2-[(5-azanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanoylamino]-2-(4-carboxy-1,2,3-triazol-1-yl)ethyl]-$l^{3}-oxidanyl-bis(oxidanyl)boron
Formula:	C9 H13 B N7 O6 S2
SMILES:	O=C(CSc1nnc(N)s1)NC(Cn1cc(nn1)C(=O)O)[B-](O)(O)O
InChi:	InChI=1S/C9H13BN7O6S2/c11-8-14-15-9(25-8)24-3-6(18)12-5(10(21,22)23)2-17-1-4(7(19)20)13-16-17/h1,5,21-23H,2-3H2,(H2,11,14)(H,12,18)(H,19,20)/q-1/t5-/m0/s1
Definition date:	2022-04-27
Last modified:	2022-12-09
Release date:	2022-12-14
Identifier:	[(1R)-1-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}-2-(4-carboxy-1H-1,2,3-triazol-1-yl)ethyl](trihydroxido)borate(1-)

QFX

QFX
Name:	(4S)-6-[([1,1'-biphenyl]-2-yl)oxy]-3-chloro[1,2,4]triazolo[4,3-b]pyridazine
Formula:	C17 H11 Cl N4 O
SMILES:	Clc1nnc2ccc(nn12)Oc1ccccc1c1ccccc1
InChi:	InChI=1S/C17H11ClN4O/c18-17-20-19-15-10-11-16(21-22(15)17)23-14-9-5-4-8-13(14)12-6-2-1-3-7-12/h1-11H
Definition date:	2022-06-09
Last modified:	2022-12-09
Release date:	2022-12-14
Identifier:	(4S)-6-[([1,1'-biphenyl]-2-yl)oxy]-3-chloro[1,2,4]triazolo[4,3-b]pyridazine

KTY

KTY
Name:	desferrioxamine B
Formula:	C25 H48 N6 O8
SMILES:	C(CCCNC(CCC(N(CCCCCNC(CCC(=O)N(O)CCCCCN)=O)O)=O)=O)CN(O)C(C)=O
InChi:	InChI=1S/C25H48N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34)
Synonyms:	N~4~-{5-[acetyl(hydroxy)amino]pentyl}-N~1~-[5-({4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanoyl}amino)pentyl]-N~1~-hydr oxybutanediamide
Definition date:	2019-01-14
Last modified:	2022-12-02
Release date:	2022-12-07
Identifier:	N~4~-{5-[acetyl(hydroxy)amino]pentyl}-N~1~-[5-({4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanoyl}amino)pentyl]-N~1~-hydroxybutanediamide

L8X

L8X
Name:	methyl (1S,3R)-2-(chloroacetyl)-1-[4-(methoxycarbonyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
Formula:	C23 H21 Cl N2 O5
SMILES:	O=C(OC)c1ccc(cc1)C1c2[NH]c3ccccc3c2CC(C(=O)OC)N1C(=O)CCl
InChi:	InChI=1S/C23H21ClN2O5/c1-30-22(28)14-9-7-13(8-10-14)21-20-16(15-5-3-4-6-17(15)25-20)11-18(23(29)31-2)26(21)19(27)12-24/h3-10,18,21,25H,11-12H2,1-2H3/t18-,21+/m1/s1
Definition date:	2022-03-01
Last modified:	2022-12-02
Release date:	2022-12-07
Identifier:	methyl (1S,3R)-2-(chloroacetyl)-1-[4-(methoxycarbonyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

2V9

2V9
Name:	Lestaurtinib
Formula:	C26 H21 N3 O4
SMILES:	O=C1NCc2c3c4n(c5ccccc53)C3(C)OC(CC3(O)CO)n3c4c(c21)c1ccccc31
InChi:	InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1
Synonyms:	(5S,6S,8R)-6-hydroxy-6-(hydroxymethyl)-5-methyl-5,6,7,8-tetrahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacen-13-one
Definition date:	2014-02-24
Last modified:	2022-12-01
Release date:	2014-08-27
Identifier:	(4bR,5S,6S,8R,8aS)-6-hydroxy-6-(hydroxymethyl)-5-methyl-5,6,7,8,14,15-hexahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacen-13-one

WE9

WE9
Name:	8-chloro-11-(4-methyl-4-oxo-4lambda~5~-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine
Formula:	C18 H19 Cl N4 O
SMILES:	Clc1ccc2Nc3ccccc3C(=Nc2c1)N1CC[N+]([O-])(C)CC1
InChi:	InChI=1S/C18H19ClN4O/c1-23(24)10-8-22(9-11-23)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
Definition date:	2022-09-02
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	8-chloro-11-(4-methyl-4-oxo-4lambda~5~-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine

WEC

WEC
Name:	11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine
Formula:	C18 H20 N4
SMILES:	CN1CCN(CC1)C1=Nc2ccccc2Nc2ccccc12
InChi:	InChI=1S/C18H20N4/c1-21-10-12-22(13-11-21)18-14-6-2-3-7-15(14)19-16-8-4-5-9-17(16)20-18/h2-9,19H,10-13H2,1H3
Definition date:	2022-09-02
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine

ET7

ET7
Name:	~{N}-(5-ethyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-2-yl)-2-(4-fluorophenyl)ethanamide
Formula:	C23 H19 F N2 O2 S
SMILES:	CCN1C(=O)c2ccccc2Sc3cc(NC(=O)Cc4ccc(F)cc4)ccc13
InChi:	InChI=1S/C23H19FN2O2S/c1-2-26-19-12-11-17(25-22(27)13-15-7-9-16(24)10-8-15)14-21(19)29-20-6-4-3-5-18(20)23(26)28/h3-12,14H,2,13H2,1H3,(H,25,27)
Definition date:	2022-01-12
Last modified:	2022-11-18
Release date:	2022-11-23
Identifier:	~{N}-(5-ethyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-2-yl)-2-(4-fluorophenyl)ethanamide

LNF

LNF
Name:	diethyl-[3-[[4-(4,5,9-trimethyl-10H-indolo[3,2-b]quinolin-5-ium-11-yl)phenyl]carbonylamino]propyl]azanium
Formula:	C32 H38 N4 O
SMILES:	CC[NH+](CC)CCCNC(=O)c1ccc(cc1)c2c3[nH]c4c(C)cccc4c3[n+](C)c5c(C)cccc25
InChi:	InChI=1S/C32H36N4O/c1-6-36(7-2)20-10-19-33-32(37)24-17-15-23(16-18-24)27-25-13-9-12-22(4)30(25)35(5)31-26-14-8-11-21(3)28(26)34-29(27)31/h8-9,11-18H,6-7,10,19-20H2,1-5H3,(H,33,37)/p+2
Synonyms:	4,N5,9-Trimethyl-11-(4-((3-diethylaminopropyl)carbamoyl)phenyl-10H-indolo[3,2-b]quinolinium
Definition date:	2022-07-07
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	diethyl-[3-[[4-(4,5,9-trimethyl-10~{H}-indolo[3,2-b]quinolin-5-ium-11-yl)phenyl]carbonylamino]propyl]azanium

IH7

IH7
Name:	~{N}-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-6-bromanyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide
Formula:	C28 H24 Br Cl2 N7 O4
SMILES:	C[CH](Oc1cc(NC(=O)c2cn(CCN3CCOCC3)c4cc(Br)c(C=O)nc24)ncc1C#N)c5c(Cl)cncc5Cl
InChi:	InChI=1S/C28H24BrCl2N7O4/c1-16(26-20(30)12-33-13-21(26)31)42-24-9-25(34-11-17(24)10-32)36-28(40)18-14-38(3-2-37-4-6-41-7-5-37)23-8-19(29)22(15-39)35-27(18)23/h8-9,11-16H,2-7H2,1H3,(H,34,36,40)/t16-/m1/s1
Definition date:	2022-06-30
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	~{N}-[4-[1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-6-bromanyl-5-methanoyl-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide

IIQ

IIQ
Name:	~{N}-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-5-methanoyl-1-propyl-pyrrolo[3,2-b]pyridine-3-carboxamide
Formula:	C21 H22 N6 O3
SMILES:	CCCn1cc(C(=O)Nc2cc(NCCOC)c(cn2)C#N)c3nc(C=O)ccc13
InChi:	InChI=1S/C21H22N6O3/c1-3-7-27-12-16(20-18(27)5-4-15(13-28)25-20)21(29)26-19-9-17(23-6-8-30-2)14(10-22)11-24-19/h4-5,9,11-13H,3,6-8H2,1-2H3,(H2,23,24,26,29)
Definition date:	2022-07-01
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	~{N}-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-5-methanoyl-1-propyl-pyrrolo[3,2-b]pyridine-3-carboxamide

IIW

IIW
Name:	6-bromanyl-~{N}-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-5-methanoyl-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide
Formula:	C24 H26 Br N7 O4
SMILES:	COCCNc1cc(NC(=O)c2cn(CCN3CCOCC3)c4cc(Br)c(C=O)nc24)ncc1C#N
InChi:	InChI=1S/C24H26BrN7O4/c1-35-7-2-27-19-11-22(28-13-16(19)12-26)30-24(34)17-14-32(4-3-31-5-8-36-9-6-31)21-10-18(25)20(15-33)29-23(17)21/h10-11,13-15H,2-9H2,1H3,(H2,27,28,30,34)
Definition date:	2022-07-01
Last modified:	2022-11-11
Release date:	2022-11-16
Identifier:	6-bromanyl-~{N}-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-5-methanoyl-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide

WW0

WW0
Name:	2-hydroxy-N-(pentan-3-yl)-3H-imidazo[4,5-b]pyridine-7-carboxamide
Formula:	C12 H16 N4 O2
SMILES:	CCC(CC)NC(=O)c1ccnc2[NH]c(O)nc12
InChi:	InChI=1S/C12H16N4O2/c1-3-7(4-2)14-11(17)8-5-6-13-10-9(8)15-12(18)16-10/h5-7H,3-4H2,1-2H3,(H,14,17)(H2,13,15,16,18)
Definition date:	2022-10-21
Last modified:	2022-11-04
Release date:	2022-11-09
Identifier:	2-hydroxy-N-(pentan-3-yl)-3H-imidazo[4,5-b]pyridine-7-carboxamide

WWT

WWT
Name:	2-hydroxy-N-propyl-3H-imidazo[4,5-b]pyridine-7-carboxamide
Formula:	C10 H12 N4 O2
SMILES:	CCCNC(=O)c1ccnc2[NH]c(O)nc12
InChi:	InChI=1S/C10H12N4O2/c1-2-4-12-9(15)6-3-5-11-8-7(6)13-10(16)14-8/h3,5H,2,4H2,1H3,(H,12,15)(H2,11,13,14,16)
Definition date:	2022-10-21
Last modified:	2022-11-04
Release date:	2022-11-09
Identifier:	2-hydroxy-N-propyl-3H-imidazo[4,5-b]pyridine-7-carboxamide

WX6

WX6
Name:	(azepan-1-yl)(2-hydroxy-3H-imidazo[4,5-b]pyridin-7-yl)methanone
Formula:	C13 H16 N4 O2
SMILES:	O=C(c1ccnc2[NH]c(O)nc21)N1CCCCCC1
InChi:	InChI=1S/C13H16N4O2/c18-12(17-7-3-1-2-4-8-17)9-5-6-14-11-10(9)15-13(19)16-11/h5-6H,1-4,7-8H2,(H2,14,15,16,19)
Definition date:	2022-10-21
Last modified:	2022-11-04
Release date:	2022-11-09
Identifier:	(azepan-1-yl)(2-hydroxy-3H-imidazo[4,5-b]pyridin-7-yl)methanone

WXF

WXF
Name:	(2-hydroxy-3H-imidazo[4,5-b]pyridin-7-yl)[(2R)-2-methylmorpholin-4-yl]methanone
Formula:	C12 H14 N4 O3
SMILES:	CC1CN(CCO1)C(=O)c1ccnc2[NH]c(O)nc21
InChi:	InChI=1S/C12H14N4O3/c1-7-6-16(4-5-19-7)11(17)8-2-3-13-10-9(8)14-12(18)15-10/h2-3,7H,4-6H2,1H3,(H2,13,14,15,18)/t7-/m1/s1
Definition date:	2022-10-21
Last modified:	2022-11-04
Release date:	2022-11-09
Identifier:	(2-hydroxy-3H-imidazo[4,5-b]pyridin-7-yl)[(2R)-2-methylmorpholin-4-yl]methanone

ETL

ETL
Name:	1-[1-(4-chlorophenyl)cyclopentane-1-carbonyl]-N-1H-pyrazolo[4,3-b]pyridin-5-yl-D-prolinamide
Formula:	C23 H24 Cl N5 O2
SMILES:	Clc1ccc(cc1)C1(CCCC1)C(=O)N1CCCC1C(=O)Nc1ccc2[NH]ncc2n1
InChi:	InChI=1S/C23H24ClN5O2/c24-16-7-5-15(6-8-16)23(11-1-2-12-23)22(31)29-13-3-4-19(29)21(30)27-20-10-9-17-18(26-20)14-25-28-17/h5-10,14,19H,1-4,11-13H2,(H,25,28)(H,26,27,30)/t19-/m1/s1
Definition date:	2021-12-13
Last modified:	2022-11-04
Release date:	2022-11-09
Identifier:	1-[1-(4-chlorophenyl)cyclopentane-1-carbonyl]-N-1H-pyrazolo[4,3-b]pyridin-5-yl-D-prolinamide

IWU

IWU
Name:	6-bromanyl-3H-[1,2,3]triazolo[4,5-b]pyridine
Formula:	C5 H3 Br N4
SMILES:	Brc1cnc2[nH]nnc2c1
InChi:	InChI=1S/C5H3BrN4/c6-3-1-4-5(7-2-3)9-10-8-4/h1-2H,(H,7,8,9,10)
Definition date:	2022-04-14
Last modified:	2022-11-04
Release date:	2022-11-09
Identifier:	6-bromanyl-3~{H}-[1,2,3]triazolo[4,5-b]pyridine

VOW

VOW
Name:	(4-ethoxyphenyl)-oxidanyl-oxidanylidene-boron
Formula:	C8 H11 B O3
SMILES:	CCOc1ccc(cc1)B(O)O
InChi:	InChI=1S/C8H11BO3/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6,10-11H,2H2,1H3
Definition date:	2022-09-02
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	(4-ethoxyphenyl)boronic acid

VP8

VP8
Name:	(3-ethoxyphenyl)boronic acid
Formula:	C8 H11 B O3
SMILES:	CCOc1cccc(c1)B(O)O
InChi:	InChI=1S/C8H11BO3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6,10-11H,2H2,1H3
Definition date:	2022-09-02
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	(3-ethoxyphenyl)boronic acid

VAV

VAV
Name:	[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-oxidanyl-oxidanylidene-boron
Formula:	C5 H5 B F3 N2 O2
SMILES:	Cn1nc(cc1[B](O)=O)C(F)(F)F
InChi:	InChI=1S/C5H5BF3N2O2/c1-11-4(6(12)13)2-3(10-11)5(7,8)9/h2,12H,1H3
Definition date:	2022-08-29
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-oxidanyl-oxidanylidene-boron

VQ2

VQ2
Name:	[4-(diethylcarbamoyl)phenyl]boronic acid
Formula:	C11 H16 B N O3
SMILES:	O=C(N(CC)CC)c1ccc(cc1)B(O)O
InChi:	InChI=1S/C11H16BNO3/c1-3-13(4-2)11(14)9-5-7-10(8-6-9)12(15)16/h5-8,15-16H,3-4H2,1-2H3
Definition date:	2022-09-02
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	[4-(diethylcarbamoyl)phenyl]boronic acid

WTN

WTN
Name:	(6S,8R)-N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl]-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide
Formula:	C20 H25 N5 O4 S
SMILES:	O=C(Nc1c2CCCc2cc2CCCc21)NS(=O)(=O)c1cnn2CC(COc12)NC
InChi:	InChI=1S/C20H25N5O4S/c1-21-14-10-25-19(29-11-14)17(9-22-25)30(27,28)24-20(26)23-18-15-6-2-4-12(15)8-13-5-3-7-16(13)18/h8-9,14,21H,2-7,10-11H2,1H3,(H2,23,24,26)/t14-/m0/s1
Definition date:	2022-10-18
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	(6S,8R)-N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl]-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide

8I5

8I5
Name:	3N methyl nemycin B
Formula:	C24 H48 N6 O13
SMILES:	CN[CH]1C[CH](N)[CH](O)[CH](O[CH]2O[CH](CO)[CH](O[CH]3O[CH](CN)[CH](O)[CH](O)[CH]3N)[CH]2O)[CH]1O[CH]4O[CH](CN)[CH](O)[CH](O)[CH]4N
InChi:	InChI=1S/C24H48N6O13/c1-30-7-2-6(27)13(32)21(19(7)41-22-11(28)16(35)14(33)8(3-25)38-22)43-24-18(37)20(10(5-31)40-24)42-23-12(29)17(36)15(34)9(4-26)39-23/h6-24,30-37H,2-5,25-29H2,1H3/t6-,7+,8-,9+,10+,11+,12+,13+,14-,15-,16-,17-,18-,19-,20+,21-,22-,23-,24+/m1/s1
Definition date:	2021-10-19
Last modified:	2022-10-28
Release date:	2022-11-02
Identifier:	(2~{R},3~{S},4~{R},5~{S},6~{R})-2-(aminomethyl)-6-[(1~{R},2~{R},3~{S},4~{R},6~{S})-2-[(2~{S},3~{R},4~{R},5~{S})-4-[(2~{R},3~{S},4~{R},5~{S},6~{S})-6-(aminomethyl)-3-azanyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-(hydroxymethyl)-3-oxidanyl-oxolan-2-yl]oxy-4-azanyl-6-(methylamino)-3-oxidanyl-cyclohexyl]oxy-5-azanyl-oxane-3,4-diol

6N9

6N9
Name:	N-{2,4-difluoro-3-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl}propane-1-sulfonamide
Formula:	C24 H21 F2 N3 O4 S
SMILES:	CCCS(=O)(=O)Nc1ccc(F)c(c1F)C(=O)c1c[NH]c2ncc(cc21)c1ccc(OC)cc1
InChi:	InChI=1S/C24H21F2N3O4S/c1-3-10-34(31,32)29-20-9-8-19(25)21(22(20)26)23(30)18-13-28-24-17(18)11-15(12-27-24)14-4-6-16(33-2)7-5-14/h4-9,11-13,29H,3,10H2,1-2H3,(H,27,28)
Definition date:	2016-05-10
Last modified:	2022-10-25
Release date:	2016-09-14
Identifier:	N-{2,4-difluoro-3-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl}propane-1-sulfonamide

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