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RDU

RDU
Name:	[(6R)-8-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-6-yl]methanol
Formula:	C18 H19 F N4 O2
SMILES:	Fc1ccc2c3c([NH]c2c1)ncnc3N1CC2(CCC2)OC(C1)CO
InChi:	InChI=1S/C18H19FN4O2/c19-11-2-3-13-14(6-11)22-16-15(13)17(21-10-20-16)23-7-12(8-24)25-18(9-23)4-1-5-18/h2-3,6,10,12,24H,1,4-5,7-9H2,(H,20,21,22)/t12-/m1/s1
Definition date:	2022-06-22
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	[(6R)-8-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-6-yl]methanol

RF0

RF0
Name:	[(2S,6S)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-methoxymorpholin-2-yl]methanol
Formula:	C16 H17 F N4 O3
SMILES:	COC1CN(CC(CO)O1)c1ncnc2[NH]c3cc(F)ccc3c12
InChi:	InChI=1S/C16H17FN4O3/c1-23-13-6-21(5-10(7-22)24-13)16-14-11-3-2-9(17)4-12(11)20-15(14)18-8-19-16/h2-4,8,10,13,22H,5-7H2,1H3,(H,18,19,20)/t10-,13-/m0/s1
Definition date:	2022-06-22
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	[(2S,6S)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-methoxymorpholin-2-yl]methanol

RFI

RFI
Name:	3-[(3S)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)pyrrolidin-3-yl]-1,3-oxazolidin-2-one
Formula:	C17 H16 F N5 O2
SMILES:	Fc1ccc2c3c([NH]c2c1)ncnc3N1CCC(C1)N1CCOC1=O
InChi:	InChI=1S/C17H16FN5O2/c18-10-1-2-12-13(7-10)21-15-14(12)16(20-9-19-15)22-4-3-11(8-22)23-5-6-25-17(23)24/h1-2,7,9,11H,3-6,8H2,(H,19,20,21)/t11-/m0/s1
Definition date:	2022-06-22
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	3-[(3S)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)pyrrolidin-3-yl]-1,3-oxazolidin-2-one

RFU

RFU
Name:	3-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)pyrrolidin-3-yl]-1,3-oxazolidin-2-one
Formula:	C17 H16 F N5 O2
SMILES:	Fc1ccc2c3c([NH]c2c1)ncnc3N1CCC(C1)N1CCOC1=O
InChi:	InChI=1S/C17H16FN5O2/c18-10-1-2-12-13(7-10)21-15-14(12)16(20-9-19-15)22-4-3-11(8-22)23-5-6-25-17(23)24/h1-2,7,9,11H,3-6,8H2,(H,19,20,21)/t11-/m1/s1
Definition date:	2022-06-22
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	3-[(3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)pyrrolidin-3-yl]-1,3-oxazolidin-2-one

RG5

RG5
Name:	7-fluoro-4-[(2R)-2-(1H-tetrazol-5-yl)morpholin-4-yl]-9H-pyrimido[4,5-b]indole
Formula:	C15 H13 F N8 O
SMILES:	Fc1ccc2c3c(ncnc3[NH]c2c1)N1CC(OCC1)c1nnn[NH]1
InChi:	InChI=1S/C15H13FN8O/c16-8-1-2-9-10(5-8)19-14-12(9)15(18-7-17-14)24-3-4-25-11(6-24)13-20-22-23-21-13/h1-2,5,7,11H,3-4,6H2,(H,17,18,19)(H,20,21,22,23)/t11-/m1/s1
Definition date:	2022-06-22
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	7-fluoro-4-[(2R)-2-(1H-tetrazol-5-yl)morpholin-4-yl]-9H-pyrimido[4,5-b]indole

RGF

RGF
Name:	(8S)-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid
Formula:	C18 H17 F N4 O2
SMILES:	O=C(O)C1CN(CC21CCC2)c1ncnc2[NH]c3cc(F)ccc3c12
InChi:	InChI=1S/C18H17FN4O2/c19-10-2-3-11-13(6-10)22-15-14(11)16(21-9-20-15)23-7-12(17(24)25)18(8-23)4-1-5-18/h2-3,6,9,12H,1,4-5,7-8H2,(H,24,25)(H,20,21,22)/t12-/m0/s1
Definition date:	2022-06-22
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	(8S)-6-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid

RI3

RI3
Name:	(3R,4R)-4-cyclopropyl-3-fluoro-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)pyrrolidine-3-carboxylic acid
Formula:	C18 H16 F2 N4 O2
SMILES:	O=C(O)C1(F)CN(CC1C1CC1)c1ncnc2[NH]c3cc(F)ccc3c12
InChi:	InChI=1S/C18H16F2N4O2/c19-10-3-4-11-13(5-10)23-15-14(11)16(22-8-21-15)24-6-12(9-1-2-9)18(20,7-24)17(25)26/h3-5,8-9,12H,1-2,6-7H2,(H,25,26)(H,21,22,23)/t12-,18-/m0/s1
Definition date:	2022-06-23
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	(3R,4R)-4-cyclopropyl-3-fluoro-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)pyrrolidine-3-carboxylic acid

RI7

RI7
Name:	methyl [(2S)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetate
Formula:	C17 H17 F N4 O3
SMILES:	O=C(OC)CC1CN(CCO1)c1ncnc2[NH]c3cc(F)ccc3c12
InChi:	InChI=1S/C17H17FN4O3/c1-24-14(23)7-11-8-22(4-5-25-11)17-15-12-3-2-10(18)6-13(12)21-16(15)19-9-20-17/h2-3,6,9,11H,4-5,7-8H2,1H3,(H,19,20,21)/t11-/m0/s1
Definition date:	2022-06-23
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	methyl [(2S)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetate

RIK

RIK
Name:	3-[(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]propanoic acid
Formula:	C17 H17 F N4 O3
SMILES:	O=C(O)CCC1CN(CCO1)c1ncnc2[NH]c3cc(F)ccc3c12
InChi:	InChI=1S/C17H17FN4O3/c18-10-1-3-12-13(7-10)21-16-15(12)17(20-9-19-16)22-5-6-25-11(8-22)2-4-14(23)24/h1,3,7,9,11H,2,4-6,8H2,(H,23,24)(H,19,20,21)/t11-/m1/s1
Definition date:	2022-06-23
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	3-[(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]propanoic acid

RIW

RIW
Name:	1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]pyrrolidin-2-one
Formula:	C14 H12 F N5 O
SMILES:	Fc1ccc2c3c(ncnc3[NH]c2c1)NN1CCCC1=O
InChi:	InChI=1S/C14H12FN5O/c15-8-3-4-9-10(6-8)18-13-12(9)14(17-7-16-13)19-20-5-1-2-11(20)21/h3-4,6-7H,1-2,5H2,(H2,16,17,18,19)
Definition date:	2022-06-23
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	1-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]pyrrolidin-2-one

RIZ

RIZ
Name:	(1R,2S)-2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclohexane-1-carboxylic acid
Formula:	C17 H17 F N4 O2
SMILES:	O=C(O)C1CCCCC1Nc1ncnc2[NH]c3cc(F)ccc3c12
InChi:	InChI=1S/C17H17FN4O2/c18-9-5-6-10-13(7-9)22-16-14(10)15(19-8-20-16)21-12-4-2-1-3-11(12)17(23)24/h5-8,11-12H,1-4H2,(H,23,24)(H2,19,20,21,22)/t11-,12+/m1/s1
Definition date:	2022-06-23
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	(1R,2S)-2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclohexane-1-carboxylic acid

RJ9

RJ9
Name:	(1S,2R)-2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclohexane-1-carboxylic acid
Formula:	C17 H17 F N4 O2
SMILES:	O=C(O)C1CCCCC1Nc1ncnc2[NH]c3cc(F)ccc3c12
InChi:	InChI=1S/C17H17FN4O2/c18-9-5-6-10-13(7-9)22-16-14(10)15(19-8-20-16)21-12-4-2-1-3-11(12)17(23)24/h5-8,11-12H,1-4H2,(H,23,24)(H2,19,20,21,22)/t11-,12+/m0/s1
Definition date:	2022-06-23
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	(1S,2R)-2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclohexane-1-carboxylic acid

RLN

RLN
Name:	(4-{[(thieno[3,2-b]pyridine-7-carbonyl)amino]methyl}phenyl)acetic acid
Formula:	C17 H14 N2 O3 S
SMILES:	O=C(O)Cc1ccc(cc1)CNC(=O)c1ccnc2ccsc12
InChi:	InChI=1S/C17H14N2O3S/c20-15(21)9-11-1-3-12(4-2-11)10-19-17(22)13-5-7-18-14-6-8-23-16(13)14/h1-8H,9-10H2,(H,19,22)(H,20,21)
Definition date:	2022-06-23
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	(4-{[(thieno[3,2-b]pyridine-7-carbonyl)amino]methyl}phenyl)acetic acid

ROO

ROO
Name:	2-methyl-5-{[(9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}furan-3-carboxylic acid
Formula:	C17 H14 N4 O3
SMILES:	OC(=O)c1cc(CNc2ncnc3[NH]c4ccccc4c32)oc1C
InChi:	InChI=1S/C17H14N4O3/c1-9-12(17(22)23)6-10(24-9)7-18-15-14-11-4-2-3-5-13(11)21-16(14)20-8-19-15/h2-6,8H,7H2,1H3,(H,22,23)(H2,18,19,20,21)
Definition date:	2022-06-23
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	2-methyl-5-{[(9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}furan-3-carboxylic acid

RSR

RSR
Name:	(8R)-6-(2-amino-7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid
Formula:	C18 H17 F2 N5 O2
SMILES:	O=C(O)C1(F)CN(CC21CCC2)c1nc(N)nc2[NH]c3cc(F)ccc3c12
InChi:	InChI=1S/C18H17F2N5O2/c19-9-2-3-10-11(6-9)22-13-12(10)14(24-16(21)23-13)25-7-17(4-1-5-17)18(20,8-25)15(26)27/h2-3,6H,1,4-5,7-8H2,(H,26,27)(H3,21,22,23,24)/t18-/m1/s1
Definition date:	2022-06-23
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	(8R)-6-(2-amino-7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid

RT5

RT5
Name:	(8S)-6-(2-amino-7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid
Formula:	C18 H17 F2 N5 O2
SMILES:	O=C(O)C1(F)CN(CC21CCC2)c1nc(N)nc2[NH]c3cc(F)ccc3c12
InChi:	InChI=1S/C18H17F2N5O2/c19-9-2-3-10-11(6-9)22-13-12(10)14(24-16(21)23-13)25-7-17(4-1-5-17)18(20,8-25)15(26)27/h2-3,6H,1,4-5,7-8H2,(H,26,27)(H3,21,22,23,24)/t18-/m0/s1
Definition date:	2022-06-23
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	(8S)-6-(2-amino-7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid

ZQV

ZQV
Name:	5-({5-[(4'R)-4'-acetamido-2',3',4',5'-tetrahydro[1,1'-biphenyl]-4-yl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl}oxy)-2-methylbenzoic acid
Formula:	C28 H25 Cl N4 O4
SMILES:	CC(=O)NC1CC=C(CC1)c1ccc(cc1)c1nc2nc(Oc3cc(C(=O)O)c(C)cc3)[NH]c2cc1Cl
InChi:	InChI=1S/C28H25ClN4O4/c1-15-3-12-21(13-22(15)27(35)36)37-28-31-24-14-23(29)25(32-26(24)33-28)19-6-4-17(5-7-19)18-8-10-20(11-9-18)30-16(2)34/h3-8,12-14,20H,9-11H2,1-2H3,(H,30,34)(H,35,36)(H,31,32,33)/t20-/m0/s1
Definition date:	2021-05-21
Last modified:	2022-06-24
Release date:	2022-06-29
Identifier:	5-({5-[(4'R)-4'-acetamido-2',3',4',5'-tetrahydro[1,1'-biphenyl]-4-yl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl}oxy)-2-methylbenzoic acid

1IW

1IW
Name:	2-chloro-5-{3-chloro-4-[(2-hydroxyethyl)amino]benzamido}-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
Formula:	C23 H19 Cl2 N5 O3
SMILES:	OCCNc1ccc(cc1Cl)C(=O)Nc1cc(c(Cl)cc1)C(=O)Nc1cc2cc[NH]c2nc1
InChi:	InChI=1S/C23H19Cl2N5O3/c24-18-3-2-15(29-22(32)14-1-4-20(19(25)10-14)26-7-8-31)11-17(18)23(33)30-16-9-13-5-6-27-21(13)28-12-16/h1-6,9-12,26,31H,7-8H2,(H,27,28)(H,29,32)(H,30,33)
Definition date:	2021-06-22
Last modified:	2022-06-24
Release date:	2022-06-29
Identifier:	2-chloro-5-{3-chloro-4-[(2-hydroxyethyl)amino]benzamido}-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide

1JI

1JI
Name:	4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-{[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]methyl}benzamide
Formula:	C25 H23 Cl N4 O2
SMILES:	O=C(NC1CNCC1c1ccccc1)c1ccc(Cl)c(COc2cc3cc[NH]c3nc2)c1
InChi:	InChI=1S/C25H23ClN4O2/c26-22-7-6-18(10-19(22)15-32-20-11-17-8-9-28-24(17)29-12-20)25(31)30-23-14-27-13-21(23)16-4-2-1-3-5-16/h1-12,21,23,27H,13-15H2,(H,28,29)(H,30,31)/t21-,23+/m0/s1
Definition date:	2021-06-22
Last modified:	2022-06-24
Release date:	2022-06-29
Identifier:	4-chloro-N-[(3S,4R)-4-phenylpyrrolidin-3-yl]-3-{[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]methyl}benzamide

1K2

1K2
Name:	3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-{[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]methyl}benzamide
Formula:	C24 H20 Cl N3 O2
SMILES:	O=C(NC1CC1c1ccccc1)c1cc(cc(Cl)c1)COc1cc2cc[NH]c2nc1
InChi:	InChI=1S/C24H20ClN3O2/c25-19-9-15(14-30-20-11-17-6-7-26-23(17)27-13-20)8-18(10-19)24(29)28-22-12-21(22)16-4-2-1-3-5-16/h1-11,13,21-22H,12,14H2,(H,26,27)(H,28,29)/t21-,22+/m0/s1
Definition date:	2021-06-22
Last modified:	2022-06-24
Release date:	2022-06-29
Identifier:	3-chloro-N-[(1R,2S)-2-phenylcyclopropyl]-5-{[(1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]methyl}benzamide

P4V

P4V
Name:	rotundine
Formula:	C21 H25 N O4
SMILES:	COc1c2CN3CCc4cc(OC)c(OC)cc4C3Cc2ccc1OC
InChi:	InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m1/s1
Definition date:	2022-05-24
Last modified:	2022-06-24
Release date:	2022-06-29
Identifier:	(7R,13aR)-2,3,9,10-tetramethoxy-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinoline

2I2

2I2
Name:	pentadecaoxodiphosphopentatungstate
Formula:	H10 O23 P2 W5
SMILES:	O[W]123(O)O[P]4(=O)[O+]5[W]6(O)(O)(O[P]7(=O)[O+]1[W]8(O)(O)(O2)O[W]9(O)(O)(O[W]5(O)(O)(O6)[O+]79)[O+]48)O3
InChi:	InChI=1S/2HO4P.10H2O.5O.5W/c2*1-5(2,3)4
Definition date:	2021-06-15
Last modified:	2022-06-17
Release date:	2022-06-22

FKT

FKT
Name:	4^6,14-dimethyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-10-oxo-5-oxa-11,14-diaza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclo-tetradecaphan-2-yne-45-carboxamide
Formula:	C35 H33 F3 N8 O3
SMILES:	CN1CCNC(=O)CCCCOc2cc(C#Cc3cnc4C=CC1=Nn34)c(C)c(c2)C(=O)Nc5cc(cc(c5)C(F)(F)F)n6cnc(C)c6
InChi:	InChI=1S/C35H33F3N8O3/c1-22-20-45(21-41-22)28-16-25(35(36,37)38)15-26(17-28)42-34(48)30-18-29-14-24(23(30)2)7-8-27-19-40-31-9-10-32(43-46(27)31)44(3)12-11-39-33(47)6-4-5-13-49-29/h9-10,14-21H,4-6,11-13H2,1-3H3,(H,39,47)(H,42,48)
Definition date:	2022-04-28
Last modified:	2022-05-27
Release date:	2022-06-01

AIY

AIY
Name:	(9bR)-2,6-diethanoyl-8,9b-dimethyl-3,7,9-tris(oxidanyl)dibenzofuran-1-one
Formula:	C18 H16 O7
SMILES:	CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C]2(C)C1=O
InChi:	InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/t18-/m0/s1
Synonyms:	(+)-Usnic acid
Definition date:	2022-03-17
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	(9~{b}~{R})-2,6-diethanoyl-8,9~{b}-dimethyl-3,7,9-tris(oxidanyl)dibenzofuran-1-one

JEL

JEL
Name:	N-[[3-(1,3-benzodioxol-5-yloxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine
Formula:	C25 H19 N3 O3
SMILES:	C1Oc2ccc(Oc3cccc(CNc4cc5c([nH]c6ccccc56)cn4)c3)cc2O1
InChi:	InChI=1S/C25H19N3O3/c1-2-7-21-19(6-1)20-12-25(27-14-22(20)28-21)26-13-16-4-3-5-17(10-16)31-18-8-9-23-24(11-18)30-15-29-23/h1-12,14,28H,13,15H2,(H,26,27)
Definition date:	2021-05-27
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	~{N}-[[3-(1,3-benzodioxol-5-yloxy)phenyl]methyl]-9~{H}-pyrido[3,4-b]indol-3-amine

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