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8VM

8VM
Name:	5-(3-{4-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl}pentan-3-yl)-3-methyl-N-(1H-tetrazol-5-yl)thiophene-2-carboxamide
Formula:	C25 H35 N5 O3 S
SMILES:	C(c2c(cc(C(c1ccc(c(c1)C)OCC(C(C)(C)C)O)(CC)CC)s2)C)(Nc3nnnn3)=O
InChi:	InChI=1S/C25H35N5O3S/c1-8-25(9-2,17-10-11-18(15(3)12-17)33-14-19(31)24(5,6)7)20-13-16(4)21(34-20)22(32)26-23-27-29-30-28-23/h10-13,19,31H,8-9,14H2,1-7H3,(H2,26,27,28,29,30,32)/t19-/m1/s1
Definition date:	2017-03-07
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	5-(3-{4-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl}pentan-3-yl)-3-methyl-N-(1H-tetrazol-5-yl)thiophene-2-carboxamide

8Z4

8Z4
Name:	(4AS,8AR)-4-(3-{4-[(3R)-3-HYDROXYPYRROLIDINE-1-
Formula:	C29 H33 N3 O4
SMILES:	COc1ccc(cc1c2ccc(cc2)C(=O)N3CC[CH](O)C3)C4=NN(C(C)C)C(=O)[CH]5CC=CC[CH]45
InChi:	InChI=1S/C29H33N3O4/c1-18(2)32-29(35)24-7-5-4-6-23(24)27(30-32)21-12-13-26(36-3)25(16-21)19-8-10-20(11-9-19)28(34)31-15-14-22(33)17-31/h4-5,8-13,16,18,22-24,33H,6-7,14-15,17H2,1-3H3/t22-,23+,24-/m1/s1
Definition date:	2016-06-06
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	(4aS,8aR)-4-[4-methoxy-3-[4-[(3R)-3-oxidanylpyrrolidin-1-yl]carbonylphenyl]phenyl]-2-propan-2-yl-4a,5,8,8a-tetrahydrophthalazin-1-one

YNU

YNU
Name:	eplerenone
Formula:	C24 H30 O6
SMILES:	COC(=O)[CH]1CC2=CC(=O)CC[C]2(C)[C]34O[CH]3C[C]5(C)[CH](CC[C]56CCC(=O)O6)[CH]14
InChi:	InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1
Definition date:	2017-01-20
Last modified:	2018-03-02
Release date:	2018-03-07

86U

86U
Name:	6,7-bis(fluoranyl)-3-[3-[(2R)-3-oxidanylidenepiperidin-2-yl]propyl]quinazolin-4-one
Formula:	C16 H17 F2 N3 O2
SMILES:	Fc1cc2N=CN(CCC[CH]3NCCCC3=O)C(=O)c2cc1F
InChi:	InChI=1S/C16H17F2N3O2/c17-11-7-10-14(8-12(11)18)20-9-21(16(10)23)6-2-3-13-15(22)4-1-5-19-13/h7-9,13,19H,1-6H2/t13-/m1/s1
Definition date:	2017-04-27
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	6,7-bis(fluoranyl)-3-[3-[(2~{R})-3-oxidanylidenepiperidin-2-yl]propyl]quinazolin-4-one

86X

86X
Name:	6-chloranyl-7-fluoranyl-3-[3-[(2R)-3-oxidanylidenepiperidin-2-yl]propyl]quinazolin-4-one
Formula:	C16 H17 Cl F N3 O2
SMILES:	Fc1cc2N=CN(CCC[CH]3NCCCC3=O)C(=O)c2cc1Cl
InChi:	InChI=1S/C16H17ClFN3O2/c17-11-7-10-14(8-12(11)18)20-9-21(16(10)23)6-2-3-13-15(22)4-1-5-19-13/h7-9,13,19H,1-6H2/t13-/m1/s1
Definition date:	2017-04-27
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	6-chloranyl-7-fluoranyl-3-[3-[(2~{R})-3-oxidanylidenepiperidin-2-yl]propyl]quinazolin-4-one

873

873
Name:	3-[(2R)-2-oxidanyl-3-[(2R,3R)-3-oxidanylpiperidin-2-yl]propyl]quinazolin-4-one
Formula:	C16 H21 N3 O3
SMILES:	O[CH](C[CH]1NCCC[CH]1O)CN2C=Nc3ccccc3C2=O
InChi:	InChI=1S/C16H21N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10-11,14-15,17,20-21H,3,6-9H2/t11-,14-,15-/m1/s1
Definition date:	2017-04-27
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	3-[(2~{R})-2-oxidanyl-3-[(2~{R},3~{R})-3-oxidanylpiperidin-2-yl]propyl]quinazolin-4-one

87C

87C
Name:	3-[2-oxidanylidene-3-[(2R,3R)-3-oxidanylpiperidin-2-yl]propyl]-5,6,7,8-tetrahydroquinazolin-4-one
Formula:	C16 H23 N3 O3
SMILES:	O[CH]1CCCN[CH]1CC(=O)CN2C=NC3=C(CCCC3)C2=O
InChi:	InChI=1S/C16H23N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h10,14-15,17,21H,1-9H2/t14-,15-/m1/s1
Definition date:	2017-04-27
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	3-[2-oxidanylidene-3-[(2~{R},3~{R})-3-oxidanylpiperidin-2-yl]propyl]-5,6,7,8-tetrahydroquinazolin-4-one

87F

87F
Name:	3-[3-[(2R)-3-oxidanylidenepiperidin-2-yl]propyl]quinazolin-4-one
Formula:	C16 H19 N3 O2
SMILES:	O=C1CCCN[CH]1CCCN2C=Nc3ccccc3C2=O
InChi:	InChI=1S/C16H19N3O2/c20-15-8-3-9-17-14(15)7-4-10-19-11-18-13-6-2-1-5-12(13)16(19)21/h1-2,5-6,11,14,17H,3-4,7-10H2/t14-/m1/s1
Definition date:	2017-04-28
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	3-[3-[(2~{R})-3-oxidanylidenepiperidin-2-yl]propyl]quinazolin-4-one

9U7

9U7
Name:	1-{3-[6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
Formula:	C25 H30 N6 O2
SMILES:	c64c(c(N2CCCc1cc(ccc12)c3cnn(c3)C)nn4C5CCOC5)CN(C(C)=O)CC6
InChi:	InChI=1S/C25H30N6O2/c1-17(32)29-10-7-24-22(15-29)25(27-31(24)21-8-11-33-16-21)30-9-3-4-19-12-18(5-6-23(19)30)20-13-26-28(2)14-20/h5-6,12-14,21H,3-4,7-11,15-16H2,1-2H3/t21-/m0/s1
Definition date:	2017-06-09
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	1-{3-[6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one

9UA

9UA
Name:	1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
Formula:	C26 H30 F2 N6 O2
SMILES:	C1CC(CO1)n6c2CCN(C(C)=O)Cc2c(N4CCCc3cc(c(cc34)C(F)F)c5cnn(c5)C)n6
InChi:	InChI=1S/C26H30F2N6O2/c1-16(35)32-8-5-23-22(14-32)26(30-34(23)19-6-9-36-15-19)33-7-3-4-17-10-20(18-12-29-31(2)13-18)21(25(27)28)11-24(17)33/h10-13,19,25H,3-9,14-15H2,1-2H3/t19-/m0/s1
Definition date:	2017-06-09
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one

9UD

9UD
Name:	1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
Formula:	C27 H32 F2 N6 O2
SMILES:	c1(c(cc2c(c1)CCCN2c4nn(C3CCOCC3)c5CCN(Cc45)C(=O)C)C(F)F)c6cn(nc6)C
InChi:	InChI=1S/C27H32F2N6O2/c1-17(36)33-9-5-24-23(16-33)27(31-35(24)20-6-10-37-11-7-20)34-8-3-4-18-12-21(19-14-30-32(2)15-19)22(26(28)29)13-25(18)34/h12-15,20,26H,3-11,16H2,1-2H3
Definition date:	2017-06-09
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one

9UG

9UG
Name:	(2R)-N,2,7-trimethyl-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide
Formula:	C12 H16 N2 O2
SMILES:	c1cc(cc2c1N(CC(C)O2)C(NC)=O)C
InChi:	InChI=1S/C12H16N2O2/c1-8-4-5-10-11(6-8)16-9(2)7-14(10)12(15)13-3/h4-6,9H,7H2,1-3H3,(H,13,15)/t9-/m1/s1
Definition date:	2017-06-09
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	(2R)-N,2,7-trimethyl-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide

9VK

9VK
Name:	(2~{S})-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-pyridin-2-yl-thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
Formula:	C24 H31 N O3 S
SMILES:	Cc1sc(c2ccccn2)c(C3=CCC(C)(C)CC3)c1[CH](OC(C)(C)C)C(O)=O
InChi:	InChI=1S/C24H31NO3S/c1-15-18(20(22(26)27)28-23(2,3)4)19(16-10-12-24(5,6)13-11-16)21(29-15)17-9-7-8-14-25-17/h7-10,14,20H,11-13H2,1-6H3,(H,26,27)/t20-/m0/s1
Definition date:	2017-07-18
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	(2~{S})-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-pyridin-2-yl-thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

9VN

9VN
Name:	(2~{S})-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-pyridin-4-yl-thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
Formula:	C24 H31 N O3 S
SMILES:	Cc1sc(c2ccncc2)c(C3=CCC(C)(C)CC3)c1[CH](OC(C)(C)C)C(O)=O
InChi:	InChI=1S/C24H31NO3S/c1-15-18(20(22(26)27)28-23(2,3)4)19(16-7-11-24(5,6)12-8-16)21(29-15)17-9-13-25-14-10-17/h7,9-10,13-14,20H,8,11-12H2,1-6H3,(H,26,27)/t20-/m0/s1
Definition date:	2017-07-18
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	(2~{S})-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-pyridin-4-yl-thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

9XN

9XN
Name:	Phosphoramidothioic O,O-acid
Formula:	H4 N O2 P S
SMILES:	N[P](O)(O)=S
InChi:	InChI=1S/H4NO2PS/c1-4(2,3)5/h(H4,1,2,3,5)
Definition date:	2017-07-27
Last modified:	2018-03-02
Release date:	2018-03-07

9ZZ

9ZZ
Name:	Erythrosin
Formula:	C20 H8 I4 O5
SMILES:	OC(=O)c1ccccc1C2=C3C=C(I)C(=O)C(=C3Oc4c(I)c(O)c(I)cc24)I
InChi:	InChI=1S/C20H8I4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28)
Definition date:	2017-08-07
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	2-[2,4,5,7-tetrakis(iodanyl)-3-oxidanyl-6-oxidanylidene-xanthen-9-yl]benzoic acid

93D

93D
Name:	(1R)-1,4-anhydro-2-deoxy-1-(2,4-diaminopyrimidin-5-yl)-5-O-phosphono-D-erythro-pentitol
Formula:	C9 H15 N4 O6 P
SMILES:	P(OCC1C(O)CC(O1)c2cnc(nc2N)N)(O)(=O)O
InChi:	InChI=1S/C9H15N4O6P/c10-8-4(2-12-9(11)13-8)6-1-5(14)7(19-6)3-18-20(15,16)17/h2,5-7,14H,1,3H2,(H2,15,16,17)(H4,10,11,12,13)/t5-,6+,7+/m0/s1
Definition date:	2017-03-31
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	(1R)-1,4-anhydro-2-deoxy-1-(2,4-diaminopyrimidin-5-yl)-5-O-phosphono-D-erythro-pentitol

97H

97H
Name:	2-(3-aminophenyl)-3~{H}-quinazolin-4-one
Formula:	C14 H11 N3 O
SMILES:	Nc1cccc(c1)C2=Nc3ccccc3C(=O)N2
InChi:	InChI=1S/C14H11N3O/c15-10-5-3-4-9(8-10)13-16-12-7-2-1-6-11(12)14(18)17-13/h1-8H,15H2,(H,16,17,18)
Definition date:	2017-04-27
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	2-(3-aminophenyl)-3~{H}-quinazolin-4-one

97K

97K
Name:	2-(2~{H}-indazol-5-yl)-3~{H}-quinazolin-4-one
Formula:	C15 H10 N4 O
SMILES:	O=C1NC(=Nc2ccccc12)c3ccc4n[nH]cc4c3
InChi:	InChI=1S/C15H10N4O/c20-15-11-3-1-2-4-13(11)17-14(18-15)9-5-6-12-10(7-9)8-16-19-12/h1-8H,(H,16,19)(H,17,18,20)
Definition date:	2017-04-27
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	2-(2~{H}-indazol-5-yl)-3~{H}-quinazolin-4-one

97Z

97Z
Name:	2-[4-morpholin-4-yl]-3,4-dihydroquinazolin-4-one
Formula:	C18 H17 N3 O2
SMILES:	O=C1NC(=Nc2ccccc12)c3ccc(cc3)N4CCOCC4
InChi:	InChI=1S/C18H17N3O2/c22-18-15-3-1-2-4-16(15)19-17(20-18)13-5-7-14(8-6-13)21-9-11-23-12-10-21/h1-8H,9-12H2,(H,19,20,22)
Definition date:	2017-04-28
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	2-(4-morpholin-4-ylphenyl)-3~{H}-quinazolin-4-one

C8Z

C8Z
Name:	4-[(2~{R})-2-phenylpyrrolidin-1-yl]-1~{H}-pyrrolo[2,3-b]pyridine
Formula:	C17 H17 N3
SMILES:	C1C[CH](N(C1)c2ccnc3[nH]ccc23)c4ccccc4
InChi:	InChI=1S/C17H17N3/c1-2-5-13(6-3-1)15-7-4-12-20(15)16-9-11-19-17-14(16)8-10-18-17/h1-3,5-6,8-11,15H,4,7,12H2,(H,18,19)/t15-/m1/s1
Definition date:	2017-11-23
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	4-[(2~{R})-2-phenylpyrrolidin-1-yl]-1~{H}-pyrrolo[2,3-b]pyridine

C9B

C9B
Name:	(3~{S})-3-phenyl-4-(2~{H}-pyrazolo[3,4-b]pyridin-4-yl)morpholine
Formula:	C16 H16 N4 O
SMILES:	C1CN([CH](CO1)c2ccccc2)c3ccnc4n[nH]cc34
InChi:	InChI=1S/C16H16N4O/c1-2-4-12(5-3-1)15-11-21-9-8-20(15)14-6-7-17-16-13(14)10-18-19-16/h1-7,10,15H,8-9,11H2,(H,17,18,19)/t15-/m1/s1
Definition date:	2017-11-23
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	(3~{S})-3-phenyl-4-(2~{H}-pyrazolo[3,4-b]pyridin-4-yl)morpholine

C9E

C9E
Name:	Ethyl 1H-pyrrolo[2,3-b]pyridine-4-carboxylate
Formula:	C10 H10 N2 O2
SMILES:	CCOC(=O)c1ccnc2[nH]ccc12
InChi:	InChI=1S/C10H10N2O2/c1-2-14-10(13)8-4-6-12-9-7(8)3-5-11-9/h3-6H,2H2,1H3,(H,11,12)
Definition date:	2017-11-23
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	ethyl 1~{H}-pyrrolo[2,3-b]pyridine-4-carboxylate

C9Q

C9Q
Name:	4-(3-chlorophenyl)-~{N}-ethyl-1~{H}-pyrrolo[2,3-b]pyridine-2-carboxamide
Formula:	C16 H14 Cl N3 O
SMILES:	CCNC(=O)c1[nH]c2nccc(c3cccc(Cl)c3)c2c1
InChi:	InChI=1S/C16H14ClN3O/c1-2-18-16(21)14-9-13-12(6-7-19-15(13)20-14)10-4-3-5-11(17)8-10/h3-9H,2H2,1H3,(H,18,21)(H,19,20)
Definition date:	2017-11-23
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	4-(3-chlorophenyl)-~{N}-ethyl-1~{H}-pyrrolo[2,3-b]pyridine-2-carboxamide

C9V

C9V
Name:	[(2R,5R,11R,14S,24E)-14-[(acetyloxy)methyl]-8-{[5-(3,5-dimethyl-1H-pyrrol-2-yl-kappaN)-5-(3,5-dimethyl-2H-pyrrol-2-ylidene-kappaN)pentanoyl]oxy}-5,11-dihydroxy-2-{[(9E)-octadec-9-enoyl]oxy}-5,11,16-trioxo-4,6,10,12,15-pentaoxa-5lambda~5~,11lambda~5~-diphosphatritriacont-24-en-1-yl (9E)-octadec-9-enoatato](difluoro)boron
Formula:	C82 H139 B F2 N2 O18 P2
SMILES:	C1(=CC(=[N+]3C1=C(CCCC(OC(COP(OCC(OC(=O)CCCCCCC[C@H]=[C@H]CCCCCCCC)COC(C)=O)(=O)O)COP(O)(OCC(COC(CCCCCCC[C@H]=[C@H]CCCCCCCC)=O)OC(CCCCCCC[C@H]=[C@H]CCCCCCCC)=O)=O)=O)c2c(C)cc(n2[B-]3(F)F)C)C)C
InChi:	InChI=1S/C82H139BF2N2O18P2/c1-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-56-77(89)98-63-74(104-79(91)58-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-3)65-100-107(95,96)102-67-75(105-80(92)59-54-55-76-81-68(4)60-70(6)86(81)83(84,85)87-71(7)61-69(5)82(76)87)66-101-106(93,94)99-64-73(62-97-72(8)88)103-78(90)57-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-2/h30-35,60-61,73-75H,9-29,36-59,62-67H2,1-8H3,(H,93,94)(H,95,96)/b33-30+,34-31+,35-32+/t73-,74+,75+/m0/s1
Definition date:	2017-09-20
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	[(2R,5R,11R,14S,24E)-14-[(acetyloxy)methyl]-8-{[5-(3,5-dimethyl-1H-pyrrol-2-yl-kappaN)-5-(3,5-dimethyl-2H-pyrrol-2-ylidene-kappaN)pentanoyl]oxy}-5,11-dihydroxy-2-{[(9E)-octadec-9-enoyl]oxy}-5,11,16-trioxo-4,6,10,12,15-pentaoxa-5lambda~5~,11lambda~5~-diphosphatritriacont-24-en-1-yl (9E)-octadec-9-enoatato](difluoro)boron

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