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HG6

HG6
Name:	4-chloranyl-9,10-bis(oxidanylidene)anthracene-2-carboxylic acid
Formula:	C15 H7 Cl O4
SMILES:	OC(=O)c1cc(Cl)c2C(=O)c3ccccc3C(=O)c2c1
InChi:	InChI=1S/C15H7ClO4/c16-11-6-7(15(19)20)5-10-12(11)14(18)9-4-2-1-3-8(9)13(10)17/h1-6H,(H,19,20)
Definition date:	2021-01-08
Last modified:	2021-10-08
Release date:	2021-10-13
Identifier:	4-chloranyl-9,10-bis(oxidanylidene)anthracene-2-carboxylic acid

ZFY

ZFY
Name:	2-{2-[(cyclopropanesulfonyl)amino]-1,3-thiazol-4-yl}-2-methyl-N-{5-[6-(trifluoromethyl)pyrazin-2-yl]pyridin-2-yl}propanamide
Formula:	C20 H19 F3 N6 O3 S2
SMILES:	O=S(=O)(Nc1nc(cs1)C(C)(C)C(=O)Nc1ccc(cn1)c1cncc(n1)C(F)(F)F)C1CC1
InChi:	InChI=1S/C20H19F3N6O3S2/c1-19(2,15-10-33-18(27-15)29-34(31,32)12-4-5-12)17(30)28-16-6-3-11(7-25-16)13-8-24-9-14(26-13)20(21,22)23/h3,6-10,12H,4-5H2,1-2H3,(H,27,29)(H,25,28,30)
Definition date:	2021-04-19
Last modified:	2021-10-08
Release date:	2021-10-13
Identifier:	2-{2-[(cyclopropanesulfonyl)amino]-1,3-thiazol-4-yl}-2-methyl-N-{5-[6-(trifluoromethyl)pyrazin-2-yl]pyridin-2-yl}propanamide

ZG4

ZG4
Name:	N-(1-{2-[(cyclopropanesulfonyl)amino]-1,3-thiazol-4-yl}cyclopropyl)-5-(6-ethoxypyrazin-2-yl)pyridine-2-carboxamide
Formula:	C21 H22 N6 O4 S2
SMILES:	O=S(=O)(Nc1nc(cs1)C1(NC(=O)c2ccc(cn2)c2cncc(OCC)n2)CC1)C1CC1
InChi:	InChI=1S/C21H22N6O4S2/c1-2-31-18-11-22-10-16(24-18)13-3-6-15(23-9-13)19(28)26-21(7-8-21)17-12-32-20(25-17)27-33(29,30)14-4-5-14/h3,6,9-12,14H,2,4-5,7-8H2,1H3,(H,25,27)(H,26,28)
Definition date:	2021-04-19
Last modified:	2021-10-08
Release date:	2021-10-13
Identifier:	N-(1-{2-[(cyclopropanesulfonyl)amino]-1,3-thiazol-4-yl}cyclopropyl)-5-(6-ethoxypyrazin-2-yl)pyridine-2-carboxamide

HH9

HH9
Name:	4-chloranyl-9-oxidanylidene-xanthene-2-carboxylic acid
Formula:	C14 H7 Cl O4
SMILES:	OC(=O)c1cc(Cl)c2Oc3ccccc3C(=O)c2c1
InChi:	InChI=1S/C14H7ClO4/c15-10-6-7(14(17)18)5-9-12(16)8-3-1-2-4-11(8)19-13(9)10/h1-6H,(H,17,18)
Definition date:	2021-01-08
Last modified:	2021-10-08
Release date:	2021-10-13
Identifier:	4-chloranyl-9-oxidanylidene-xanthene-2-carboxylic acid

VJA

VJA
Name:	N-[(benzyloxy)carbonyl]-L-valyl-N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
Formula:	C26 H40 N4 O6
SMILES:	c1ccc(cc1)COC(NC(C(C)C)C(=O)NC(C(NC(CO)CC2C(=O)NCC2)=O)CC(C)C)=O
InChi:	InChI=1S/C26H40N4O6/c1-16(2)12-21(24(33)28-20(14-31)13-19-10-11-27-23(19)32)29-25(34)22(17(3)4)30-26(35)36-15-18-8-6-5-7-9-18/h5-9,16-17,19-22,31H,10-15H2,1-4H3,(H,27,32)(H,28,33)(H,29,34)(H,30,35)/t19-,20+,21-,22-/m0/s1
Definition date:	2020-08-14
Last modified:	2021-10-08
Release date:	2021-10-13
Identifier:	N-[(benzyloxy)carbonyl]-L-valyl-N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide

VJE

VJE
Name:	2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]ethanamide
Formula:	C20 H17 Cl N4 O2 S
SMILES:	Cc1oc(CN(Cc2ccc(cc2)C#N)C(=O)CSc3ccccc3Cl)nn1
InChi:	InChI=1S/C20H17ClN4O2S/c1-14-23-24-19(27-14)12-25(11-16-8-6-15(10-22)7-9-16)20(26)13-28-18-5-3-2-4-17(18)21/h2-9H,11-13H2,1H3
Definition date:	2021-05-19
Last modified:	2021-10-08
Release date:	2021-10-13
Identifier:	2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]ethanamide

UPW

UPW
Name:	2-[[6-[(4-nitrophenyl)amino]-3-oxidanyl-pyridin-2-yl]carbonylamino]ethanoic acid
Formula:	C14 H13 N4 O6
SMILES:	OC(=O)CNC(=O)c1nc(Nc2ccc(cc2)[N+](O)=O)ccc1O
InChi:	InChI=1S/C14H12N4O6/c19-10-5-6-11(17-13(10)14(22)15-7-12(20)21)16-8-1-3-9(4-2-8)18(23)24/h1-6H,7H2,(H4-,15,16,17,19,20,21,22,23,24)/p+1
Definition date:	2021-03-04
Last modified:	2021-10-08
Release date:	2021-10-13
Identifier:	[4-[[6-(2-hydroxy-2-oxoethylcarbamoyl)-5-oxidanyl-pyridin-2-yl]amino]phenyl]-oxidanyl-oxidanylidene-azanium

VND

VND
Name:	(1S,2S,3R,4S,5S)-5-(butylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
Formula:	C11 H23 N O5
SMILES:	N(C1CC(C(C(C1O)O)O)(CO)O)CCCC
InChi:	InChI=1S/C11H23NO5/c1-2-3-4-12-7-5-11(17,6-13)10(16)9(15)8(7)14/h7-10,12-17H,2-6H2,1H3/t7-,8-,9+,10-,11-/m0/s1
Definition date:	2020-08-30
Last modified:	2021-10-08
Release date:	2021-10-13
Identifier:	(1S,2S,3R,4S,5S)-5-(butylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

J5R

J5R
Name:	8-chloranyl-9-oxidanylidene-xanthene-3-carboxylic acid
Formula:	C14 H7 Cl O4
SMILES:	OC(=O)c1ccc2C(=O)c3c(Cl)cccc3Oc2c1
InChi:	InChI=1S/C14H7ClO4/c15-9-2-1-3-10-12(9)13(16)8-5-4-7(14(17)18)6-11(8)19-10/h1-6H,(H,17,18)
Definition date:	2021-04-12
Last modified:	2021-10-08
Release date:	2021-10-13
Identifier:	8-chloranyl-9-oxidanylidene-xanthene-3-carboxylic acid

U6E

U6E
Name:	4-(6-azanyl-2-chloranyl-purin-9-yl)-~{N}-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide
Formula:	C16 H18 Cl N7 O S
SMILES:	Cc1csc(NC(=O)[CH]2CC[CH](CC2)n3cnc4c(N)nc(Cl)nc34)n1
InChi:	InChI=1S/C16H18ClN7OS/c1-8-6-26-16(20-8)23-14(25)9-2-4-10(5-3-9)24-7-19-11-12(18)21-15(17)22-13(11)24/h6-7,9-10H,2-5H2,1H3,(H2,18,21,22)(H,20,23,25)/t9-,10+
Definition date:	2021-01-25
Last modified:	2021-10-08
Release date:	2021-10-13
Identifier:	4-(6-azanyl-2-chloranyl-purin-9-yl)-~{N}-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide

U6H

U6H
Name:	4-(6-azanyl-2-pyridin-4-yl-purin-9-yl)-~{N}-(3-methoxyphenyl)cyclohexane-1-carboxamide
Formula:	C24 H25 N7 O2
SMILES:	COc1cccc(NC(=O)[CH]2CC[CH](CC2)n3cnc4c(N)nc(nc34)c5ccncc5)c1
InChi:	InChI=1S/C24H25N7O2/c1-33-19-4-2-3-17(13-19)28-24(32)16-5-7-18(8-6-16)31-14-27-20-21(25)29-22(30-23(20)31)15-9-11-26-12-10-15/h2-4,9-14,16,18H,5-8H2,1H3,(H,28,32)(H2,25,29,30)/t16-,18+
Definition date:	2021-01-25
Last modified:	2021-10-08
Release date:	2021-10-13
Identifier:	4-(6-azanyl-2-pyridin-4-yl-purin-9-yl)-~{N}-(3-methoxyphenyl)cyclohexane-1-carboxamide

U6N

U6N
Name:	(2~{R})-2-[[7-but-2-ynyl-5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid
Formula:	C28 H27 Cl N4 O2
SMILES:	CCc1n(CC#CC)c2ncnc(N[CH](Cc3ccccc3)C(O)=O)c2c1c4cccc(Cl)c4C
InChi:	InChI=1S/C28H27ClN4O2/c1-4-6-15-33-23(5-2)24(20-13-10-14-21(29)18(20)3)25-26(30-17-31-27(25)33)32-22(28(34)35)16-19-11-8-7-9-12-19/h7-14,17,22H,5,15-16H2,1-3H3,(H,34,35)(H,30,31,32)/t22-/m1/s1
Definition date:	2021-01-25
Last modified:	2021-10-08
Release date:	2021-10-13
Identifier:	(2~{R})-2-[[7-but-2-ynyl-5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid

U6Q

U6Q
Name:	(2~{R})-2-[[5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid
Formula:	C24 H22 Cl N3 O2 S
SMILES:	CCc1sc2ncnc(N[CH](Cc3ccccc3)C(O)=O)c2c1c4cccc(Cl)c4C
InChi:	InChI=1S/C24H22ClN3O2S/c1-3-19-20(16-10-7-11-17(25)14(16)2)21-22(26-13-27-23(21)31-19)28-18(24(29)30)12-15-8-5-4-6-9-15/h4-11,13,18H,3,12H2,1-2H3,(H,29,30)(H,26,27,28)/t18-/m1/s1
Definition date:	2021-01-25
Last modified:	2021-10-08
Release date:	2021-10-13
Identifier:	(2~{R})-2-[[5-(3-chloranyl-2-methyl-phenyl)-6-ethyl-thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid

U6T

U6T
Name:	4-(6-aminopurin-9-yl)-~{N}-[4-(trifluoromethylsulfonyl)phenyl]cyclohexane-1-carboxamide
Formula:	C19 H19 F3 N6 O3 S
SMILES:	Nc1ncnc2n(cnc12)[CH]3CC[CH](CC3)C(=O)Nc4ccc(cc4)[S](=O)(=O)C(F)(F)F
InChi:	InChI=1S/C19H19F3N6O3S/c20-19(21,22)32(30,31)14-7-3-12(4-8-14)27-18(29)11-1-5-13(6-2-11)28-10-26-15-16(23)24-9-25-17(15)28/h3-4,7-11,13H,1-2,5-6H2,(H,27,29)(H2,23,24,25)/t11-,13+
Definition date:	2021-01-25
Last modified:	2021-10-08
Release date:	2021-10-13
Identifier:	4-(6-aminopurin-9-yl)-~{N}-[4-(trifluoromethylsulfonyl)phenyl]cyclohexane-1-carboxamide

1OE

1OE
Name:	2-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]ethanoic acid
Formula:	C20 H14 Cl N3 O3 S
SMILES:	OC(=O)Cn1c2ccccc2cc1C(=O)Nc3scc(n3)c4ccccc4Cl
InChi:	InChI=1S/C20H14ClN3O3S/c21-14-7-3-2-6-13(14)15-11-28-20(22-15)23-19(27)17-9-12-5-1-4-8-16(12)24(17)10-18(25)26/h1-9,11H,10H2,(H,25,26)(H,22,23,27)
Definition date:	2021-07-06
Last modified:	2021-10-08
Release date:	2021-10-13
Identifier:	2-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]ethanoic acid

8Z6

8Z6
Name:	2-methylidene-5-thiophen-2-yl-cyclohexane-1,3-dione
Formula:	C11 H10 O2 S
SMILES:	[CH2]=[C]1C(=O)C[CH](CC1=O)c2sccc2
InChi:	InChI=1S/C11H10O2S/c1-7-9(12)5-8(6-10(7)13)11-3-2-4-14-11/h2-4,8H,1,5-6H2
Definition date:	2017-11-09
Last modified:	2021-10-08
Release date:	2021-10-13
Identifier:	2-methylidene-5-thiophen-2-yl-cyclohexane-1,3-dione

0H0

0H0
Name:	Carbohydrate component from a pentavalent N-acetylneuraminic acid conjugate
Formula:	C15 H27 N O9
SMILES:	CCCCO[C]1(C[CH](O)[CH](NC(C)=O)[CH](O1)[CH](O)[CH](O)CO)C(O)=O
InChi:	InChI=1S/C15H27NO9/c1-3-4-5-24-15(14(22)23)6-9(19)11(16-8(2)18)13(25-15)12(21)10(20)7-17/h9-13,17,19-21H,3-7H2,1-2H3,(H,16,18)(H,22,23)/t9-,10+,11+,12+,13+,15+/m0/s1
Synonyms:	(1R,2R)-1-[(2R,3R,4S,6R)-6-[bis(oxidanyl)methyl]-3-(1-hydroxyethylamino)-4-oxidanyl-6-propoxy-oxan-2-yl]propane-1,2,3-triol
Definition date:	2021-06-05
Last modified:	2021-10-08
Release date:	2021-10-13
Identifier:	(2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-butoxy-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid

E56

E56
Name:	3-[4-[6-chloranyl-5-[[(3R)-pyrrolidin-3-yl]amino]-1H-indazol-3-yl]pyrazol-1-yl]benzenecarbonitrile
Formula:	C21 H18 Cl N7
SMILES:	Clc1cc2[nH]nc(c3cnn(c3)c4cccc(c4)C#N)c2cc1N[CH]5CCNC5
InChi:	InChI=1S/C21H18ClN7/c22-18-8-19-17(7-20(18)26-15-4-5-24-11-15)21(28-27-19)14-10-25-29(12-14)16-3-1-2-13(6-16)9-23/h1-3,6-8,10,12,15,24,26H,4-5,11H2,(H,27,28)/t15-/m1/s1
Definition date:	2019-10-16
Last modified:	2021-10-08
Release date:	2021-10-13
Identifier:	3-[4-[6-chloranyl-5-[[(3~{R})-pyrrolidin-3-yl]amino]-1~{H}-indazol-3-yl]pyrazol-1-yl]benzenecarbonitrile

1OZ

1OZ
Name:	N-[(3S)-1-methyl-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
Formula:	C25 H20 N4 O2
SMILES:	CN1C(=O)[CH](NC(=O)c2[nH]c3ccccc3c2)N=C(c4ccccc4)c5ccccc15
InChi:	InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/t23-/m1/s1
Definition date:	2021-07-06
Last modified:	2021-10-08
Release date:	2021-10-13
Identifier:	~{N}-[(3~{S})-1-methyl-2-oxidanylidene-5-phenyl-3~{H}-1,4-benzodiazepin-3-yl]-1~{H}-indole-2-carboxamide

HZX

HZX
Name:	2-[[6-[(4-nitrophenyl)amino]-3-oxidanyl-pyridin-2-yl]carbonylamino]ethanoic acid
Formula:	C14 H12 N4 O6
SMILES:	OC(=O)CNC(=O)c1nc(Nc2ccc(cc2)[N+]([O-])=O)ccc1O
InChi:	InChI=1S/C14H12N4O6/c19-10-5-6-11(17-13(10)14(22)15-7-12(20)21)16-8-1-3-9(4-2-8)18(23)24/h1-6,19H,7H2,(H,15,22)(H,16,17)(H,20,21)
Definition date:	2021-03-06
Last modified:	2021-10-08
Release date:	2021-10-13
Identifier:	2-[[6-[(4-nitrophenyl)amino]-3-oxidanyl-pyridin-2-yl]carbonylamino]ethanoic acid

4S8

4S8
Name:	N~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-(2-sulfanylethyl)-beta-alaninamide
Formula:	C11 H23 N2 O6 P S
SMILES:	P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCS
InChi:	InChI=1S/C11H23N2O6PS/c1-11(2,7-19-20(17)18)9(15)10(16)13-4-3-8(14)12-5-6-21/h9,15,17-18,21H,3-7H2,1-2H3,(H,12,14)(H,13,16)/t9-/m0/s1
Definition date:	2015-05-20
Last modified:	2021-10-08
Release date:	2021-10-13
Identifier:	N~3~-{(2R)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-(2-sulfanylethyl)-beta-alaninamide

5LV

5LV
Name:	8-[[1-(3-azanylpropyl)piperidin-4-yl]amino]-5-[5-(hydroxymethyl)pyridin-3-yl]-3-methyl-1~{H}-1,7-naphthyridin-2-one
Formula:	C23 H30 N6 O2
SMILES:	CC1=Cc2c(NC1=O)c(NC3CCN(CCCN)CC3)ncc2c4cncc(CO)c4
InChi:	InChI=1S/C23H30N6O2/c1-15-9-19-20(17-10-16(14-30)11-25-12-17)13-26-22(21(19)28-23(15)31)27-18-3-7-29(8-4-18)6-2-5-24/h9-13,18,30H,2-8,14,24H2,1H3,(H,26,27)(H,28,31)
Synonyms:	8-((1-(3-aminopropyl)piperidin-4-yl)amino)-5-(5-(hydroxymethyl)pyridin-3-yl)-3-methyl-1,7-naphthyridin-2(1H)-one
Definition date:	2021-07-13
Last modified:	2021-10-08
Release date:	2021-10-13
Identifier:	8-[[1-(3-azanylpropyl)piperidin-4-yl]amino]-5-[5-(hydroxymethyl)pyridin-3-yl]-3-methyl-1~{H}-1,7-naphthyridin-2-one

6IF

6IF
Name:	methyl 7-chloro-6,7,8-trideoxy-6-{[(4S,5aS,8S,8aR)-4-(2-methylpropyl)octahydro-2H-oxepino[2,3-c]pyrrole-8-carbonyl]amino}-1-thio-L-threo-alpha-D-galacto-octopyranoside
Formula:	C22 H39 Cl N2 O6 S
SMILES:	OC1C(O)C(O)C(OC1SC)C(NC(=O)C1NCC2CC(CC(C)C)CCOC21)C(C)Cl
InChi:	InChI=1S/C22H39ClN2O6S/c1-10(2)7-12-5-6-30-19-13(8-12)9-24-15(19)21(29)25-14(11(3)23)20-17(27)16(26)18(28)22(31-20)32-4/h10-20,22,24,26-28H,5-9H2,1-4H3,(H,25,29)/t11-,12-,13-,14+,15-,16-,17+,18+,19+,20+,22+/m0/s1
Definition date:	2021-08-06
Last modified:	2021-10-08
Release date:	2021-10-13
Identifier:	methyl 7-chloro-6,7,8-trideoxy-6-{[(4S,5aS,8S,8aR)-4-(2-methylpropyl)octahydro-2H-oxepino[2,3-c]pyrrole-8-carbonyl]amino}-1-thio-L-threo-alpha-D-galacto-octopyranoside

7GI

7GI
Name:	Repotrectinib
Formula:	C18 H18 F N5 O2
SMILES:	C[CH]1CNC(=O)c2cnn3ccc(N[CH](C)c4cc(F)ccc4O1)nc23
InChi:	InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1
Synonyms:	TPX-0005
Definition date:	2021-10-01
Last modified:	2021-10-08
Release date:	2021-10-13

QWB

QWB
Name:	3-(imidazol-1-ylmethyl)-1~{H}-indole
Formula:	C12 H11 N3
SMILES:	C(n1ccnc1)c2c[nH]c3ccccc23
InChi:	InChI=1S/C12H11N3/c1-2-4-12-11(3-1)10(7-14-12)8-15-6-5-13-9-15/h1-7,9,14H,8H2
Synonyms:	Cpd1
Definition date:	2020-08-14
Last modified:	2021-10-08
Release date:	2021-10-13
Identifier:	3-(imidazol-1-ylmethyl)-1~{H}-indole

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