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O2J

O2J
Name:	(2R)-2-(methoxymethyl)-4-(pyridin-2-yl)morpholine
Formula:	C11 H16 N2 O2
SMILES:	N2(c1ccccn1)CCOC(C2)COC
InChi:	InChI=1S/C11H16N2O2/c1-14-9-10-8-13(6-7-15-10)11-4-2-3-5-12-11/h2-5,10H,6-9H2,1H3/t10-/m1/s1
Definition date:	2019-06-05
Last modified:	2019-08-16
Release date:	2019-08-21
Identifier:	(2R)-2-(methoxymethyl)-4-(pyridin-2-yl)morpholine

O2M

O2M
Name:	N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-5-carboxamide
Formula:	C9 H10 N4 O S
SMILES:	N(Cc1nc(C)cs1)C(=O)c2nncc2
InChi:	InChI=1S/C9H10N4OS/c1-6-5-15-8(12-6)4-10-9(14)7-2-3-11-13-7/h2-3,5H,4H2,1H3,(H,10,14)(H,11,13)
Definition date:	2019-06-05
Last modified:	2019-08-16
Release date:	2019-08-21
Identifier:	N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1H-pyrazole-5-carboxamide

O2P

O2P
Name:	N-(2-hydroxy-4-methylphenyl)-2-methylbenzamide
Formula:	C15 H15 N O2
SMILES:	N(c1ccc(cc1O)C)C(=O)c2ccccc2C
InChi:	InChI=1S/C15H15NO2/c1-10-7-8-13(14(17)9-10)16-15(18)12-6-4-3-5-11(12)2/h3-9,17H,1-2H3,(H,16,18)
Definition date:	2019-06-05
Last modified:	2019-08-16
Release date:	2019-08-21
Identifier:	N-(2-hydroxy-4-methylphenyl)-2-methylbenzamide

O3A

O3A
Name:	(3S)-N-methyl-N-phenylpyrrolidine-3-carboxamide
Formula:	C12 H16 N2 O
SMILES:	N(C(C1CCNC1)=O)(c2ccccc2)C
InChi:	InChI=1S/C12H16N2O/c1-14(11-5-3-2-4-6-11)12(15)10-7-8-13-9-10/h2-6,10,13H,7-9H2,1H3/t10-/m0/s1
Definition date:	2019-06-06
Last modified:	2019-08-16
Release date:	2019-08-21
Identifier:	(3S)-N-methyl-N-phenylpyrrolidine-3-carboxamide

O3D

O3D
Name:	4-[(furan-2-yl)methyl]-1lambda~6~,4-thiazinane-1,1-dione
Formula:	C9 H13 N O3 S
SMILES:	N1(CCS(CC1)(=O)=O)Cc2ccco2
InChi:	InChI=1S/C9H13NO3S/c11-14(12)6-3-10(4-7-14)8-9-2-1-5-13-9/h1-2,5H,3-4,6-8H2
Definition date:	2019-06-06
Last modified:	2019-08-16
Release date:	2019-08-21
Identifier:	4-[(furan-2-yl)methyl]-1lambda~6~,4-thiazinane-1,1-dione

O3G

O3G
Name:	N-benzyl-1-(4-fluorophenyl)methanamine
Formula:	C14 H14 F N
SMILES:	N(Cc1ccc(F)cc1)Cc2ccccc2
InChi:	InChI=1S/C14H14FN/c15-14-8-6-13(7-9-14)11-16-10-12-4-2-1-3-5-12/h1-9,16H,10-11H2
Definition date:	2019-06-06
Last modified:	2019-08-16
Release date:	2019-08-21
Identifier:	N-benzyl-1-(4-fluorophenyl)methanamine

O3J

O3J
Name:	1-[4-(3-phenylpropyl)piperazin-1-yl]ethan-1-one
Formula:	C15 H22 N2 O
SMILES:	N2(CCCc1ccccc1)CCN(C(C)=O)CC2
InChi:	InChI=1S/C15H22N2O/c1-14(18)17-12-10-16(11-13-17)9-5-8-15-6-3-2-4-7-15/h2-4,6-7H,5,8-13H2,1H3
Definition date:	2019-06-06
Last modified:	2019-08-16
Release date:	2019-08-21
Identifier:	1-[4-(3-phenylpropyl)piperazin-1-yl]ethan-1-one

O3M

O3M
Name:	4-[(3,4-dihydroisoquinolin-2(1H)-yl)methyl]phenol
Formula:	C16 H17 N O
SMILES:	C(N1CCc2c(C1)cccc2)c3ccc(cc3)O
InChi:	InChI=1S/C16H17NO/c18-16-7-5-13(6-8-16)11-17-10-9-14-3-1-2-4-15(14)12-17/h1-8,18H,9-12H2
Definition date:	2019-06-06
Last modified:	2019-08-16
Release date:	2019-08-21
Identifier:	4-[(3,4-dihydroisoquinolin-2(1H)-yl)methyl]phenol

T90

T90
Name:	1-[4-methoxy-3-[[5-methyl-4-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
Formula:	C20 H21 N3 O2 S
SMILES:	COc1ccc(cc1CSc2nnc(C)n2Cc3ccccc3)C(C)=O
InChi:	InChI=1S/C20H21N3O2S/c1-14(24)17-9-10-19(25-3)18(11-17)13-26-20-22-21-15(2)23(20)12-16-7-5-4-6-8-16/h4-11H,12-13H2,1-3H3
Definition date:	2016-06-08
Last modified:	2019-08-16
Release date:	2019-08-21
Identifier:	1-[4-methoxy-3-[[5-methyl-4-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone

B5O

B5O
Name:	(6R)-1-[3,5-bis(fluoranyl)-4-[2-fluoranyl-5-(hydroxymethyl)phenyl]phenyl]-6-propan-2-yl-6,7-dihydro-5H-benzotriazol-4-one
Formula:	C22 H20 F3 N3 O2
SMILES:	CC(C)[CH]1CC(=O)c2nnn(c3cc(F)c(c(F)c3)c4cc(CO)ccc4F)c2C1
InChi:	InChI=1S/C22H20F3N3O2/c1-11(2)13-6-19-22(20(30)7-13)26-27-28(19)14-8-17(24)21(18(25)9-14)15-5-12(10-29)3-4-16(15)23/h3-5,8-9,11,13,29H,6-7,10H2,1-2H3/t13-/m1/s1
Definition date:	2019-01-17
Last modified:	2019-08-16
Release date:	2019-08-21
Identifier:	(6~{R})-1-[3,5-bis(fluoranyl)-4-[2-fluoranyl-5-(hydroxymethyl)phenyl]phenyl]-6-propan-2-yl-6,7-dihydro-5~{H}-benzotriazol-4-one

B5X

B5X
Name:	(6R)-1-[4-[3-(dimethylamino)phenyl]-3,5-bis(fluoranyl)phenyl]-6-propan-2-yl-6,7-dihydro-5H-benzotriazol-4-one
Formula:	C23 H24 F2 N4 O
SMILES:	CC(C)[CH]1CC(=O)c2nnn(c3cc(F)c(c(F)c3)c4cccc(c4)N(C)C)c2C1
InChi:	InChI=1S/C23H24F2N4O/c1-13(2)15-9-20-23(21(30)10-15)26-27-29(20)17-11-18(24)22(19(25)12-17)14-6-5-7-16(8-14)28(3)4/h5-8,11-13,15H,9-10H2,1-4H3/t15-/m1/s1
Definition date:	2019-01-17
Last modified:	2019-08-16
Release date:	2019-08-21
Identifier:	(6~{R})-1-[4-[3-(dimethylamino)phenyl]-3,5-bis(fluoranyl)phenyl]-6-propan-2-yl-6,7-dihydro-5~{H}-benzotriazol-4-one

JJT

JJT
Name:	(2~{S})-5-azanylidene-2-(piperidin-4-ylcarbamoyl)piperidine-1-carboxylic acid
Formula:	C12 H20 N4 O3
SMILES:	OC(=O)N1CC(=N)CC[CH]1C(=O)NC2CCNCC2
InChi:	InChI=1S/C12H20N4O3/c13-8-1-2-10(16(7-8)12(18)19)11(17)15-9-3-5-14-6-4-9/h9-10,13-14H,1-7H2,(H,15,17)(H,18,19)/t10-/m0/s1
Definition date:	2019-03-06
Last modified:	2019-08-16
Release date:	2019-08-21
Identifier:	(2~{S})-5-azanylidene-2-(piperidin-4-ylcarbamoyl)piperidine-1-carboxylic acid

G1Z

G1Z
Name:	8-(oxidanylamino)-2-piperidin-1-yl-6-(trifluoromethyl)-1,3-benzothiazin-4-one
Formula:	C14 H14 F3 N3 O2 S
SMILES:	ONc1cc(cc2C(=O)N=C(Sc12)N3CCCCC3)C(F)(F)F
InChi:	InChI=1S/C14H14F3N3O2S/c15-14(16,17)8-6-9-11(10(7-8)19-22)23-13(18-12(9)21)20-4-2-1-3-5-20/h6-7,19,22H,1-5H2
Definition date:	2018-08-22
Last modified:	2019-08-13
Release date:	2018-09-19
Identifier:	8-(oxidanylamino)-2-piperidin-1-yl-6-(trifluoromethyl)-1,3-benzothiazin-4-one

FWT

FWT
Name:	p-sulfonatocalix[8]arene
Formula:	C56 H40 O32 S8
SMILES:	Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc6cc(cc(Cc7cc(cc(Cc8cc(cc(Cc9cc(cc(Cc1cc(c2)[S]([O-])(=O)=O)c9O)[S]([O-])(=O)=O)c8O)[S]([O-])(=O)=O)c7O)[S]([O-])(=O)=O)c6O)[S]([O-])(=O)=O)c5O)[S]([O-])(=O)=O)c4O)[S]([O-])(=O)=O)c3O)[S]([O-])(=O)=O
InChi:	InChI=1S/C56H48O32S8/c57-49-25-1-26-10-42(90(68,69)70)12-28(50(26)58)3-30-14-44(92(74,75)76)16-32(52(30)60)5-34-18-46(94(80,81)82)20-36(54(34)62)7-38-22-48(96(86,87)88)24-40(56(38)64)8-39-23-47(95(83,84)85)21-37(55(39)63)6-35-19-45(93(77,78)79)17-33(53(35)61)4-31-15-43(91(71,72)73)13-29(51(31)59)2-27(49)11-41(9-25)89(65,66)67/h9-24,57-64H,1-8H2,(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)/p-8
Definition date:	2018-08-08
Last modified:	2019-08-13
Release date:	2019-02-13

LRB

LRB
Name:	LAMBDA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-C9-ADAMANTANE RUTHENIUM (II)
Formula:	C50 H57 N7 O Ru
SMILES:	O=C(NC3C1CC2CC(C1)CC3C2)CCCCCCCCc%12cc%11c4n(ccc(c4)C)[Ru+2]7%10(n5ccccc5c6ccccn67)(n8ccccc8c9ccccn9%10)n%11cc%12
InChi:	InChI=1S/C30H41N3O.2C10H8N2.Ru/c1-21-10-12-31-27(14-21)28-20-22(11-13-32-28)8-6-4-2-3-5-7-9-29(34)33-30-25-16-23-15-24(18-25)19-26(30)17-23
Definition date:	1999-10-06
Last modified:	2019-08-13
Identifier:	bis[1H,1'H-2,2'-bipyridinato(2-)-kappa~2~N~1~,N~1'~][9-(4'-methyl-1H,1'H-2,2'-bipyridin-4-yl-kappa~2~N~1~,N~1'~)-N-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]nonanamidato(2-)]ruthenium(2+)

L8W

L8W
Name:	(+)-JD1
Formula:	C29 H17 Cl Fe N5 O S
SMILES:	[Fe].Cc1sc2n3c(C)nnc3[CH](CC(=O)NC4C=CC=C4)N=C(c5ccc(Cl)cc5)c2c1C.C6C=CC=C6
InChi:	InChI=1S/C24H17ClN5OS.C5H.Fe/c1-13-14(2)32-24-21(13)22(16-8-10-17(25)11-9-16)27-19(23-29-28-15(3)30(23)24)12-20(31)26-18-6-4-5-7-18
Definition date:	2019-07-30
Last modified:	2019-08-09
Release date:	2019-08-14

KAZ

KAZ
Name:	2-[2-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]carbonylamino]phenyl]ethanoic acid
Formula:	C27 H29 N3 O3
SMILES:	CN1CCN(CC1)Cc2ccc(cc2)c3cccc(c3)C(=O)Nc4ccccc4CC(O)=O
InChi:	InChI=1S/C27H29N3O3/c1-29-13-15-30(16-14-29)19-20-9-11-21(12-10-20)22-6-4-7-24(17-22)27(33)28-25-8-3-2-5-23(25)18-26(31)32/h2-12,17H,13-16,18-19H2,1H3,(H,28,33)(H,31,32)
Definition date:	2019-05-08
Last modified:	2019-08-09
Release date:	2019-08-14
Identifier:	2-[2-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]carbonylamino]phenyl]ethanoic acid

FWK

FWK
Name:	(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-ethyl-oxolane-3,4-diol
Formula:	C11 H15 N5 O3
SMILES:	CC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
InChi:	InChI=1S/C11H15N5O3/c1-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
Definition date:	2018-08-04
Last modified:	2019-08-09
Release date:	2019-08-14
Identifier:	(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-ethyl-oxolane-3,4-diol

KYJ

KYJ
Name:	(2Z)-2-[(4-{[2-(1H-benzimidazol-2-yl)ethyl]carbamoyl}phenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide
Formula:	C26 H20 N4 O4
SMILES:	NC(=O)c1cccc2c1OC(C2=O)=[C@H]c5ccc(C(=O)NCCc4nc3c(cccc3)n4)cc5
InChi:	InChI=1S/C26H20N4O4/c27-25(32)18-5-3-4-17-23(31)21(34-24(17)18)14-15-8-10-16(11-9-15)26(33)28-13-12-22-29-19-6-1-2-7-20(19)30-22/h1-11,14H,12-13H2,(H2,27,32)(H,28,33)(H,29,30)/b21-14-
Definition date:	2019-01-24
Last modified:	2019-08-09
Release date:	2019-08-14
Identifier:	(2Z)-2-[(4-{[2-(1H-benzimidazol-2-yl)ethyl]carbamoyl}phenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide

KYM

KYM
Name:	(2Z)-2-{[4-(3-cyclopropyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carbonyl)phenyl]methylidene}-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide
Formula:	C25 H21 N5 O4
SMILES:	O=C(c1ccc(cc1)C=C2/Oc3c(cccc3C2=O)C(=O)N)N6Cc5nnc(C4CC4)n5CC6
InChi:	InChI=1S/C25H21N5O4/c26-23(32)18-3-1-2-17-21(31)19(34-22(17)18)12-14-4-6-16(7-5-14)25(33)29-10-11-30-20(13-29)27-28-24(30)15-8-9-15/h1-7,12,15H,8-11,13H2,(H2,26,32)/b19-12-
Definition date:	2019-01-24
Last modified:	2019-08-09
Release date:	2019-08-14
Identifier:	(2Z)-2-{[4-(3-cyclopropyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carbonyl)phenyl]methylidene}-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide

KYP

KYP
Name:	3-hydroxy-2-({4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]phenyl}methyl)-1-benzofuran-7-carboxamide
Formula:	C25 H23 N5 O4
SMILES:	O=C(c1ccc(cc1)Cc2oc3c(cccc3c2O)C(=O)N)N4CCN(CC4)c5ncccn5
InChi:	InChI=1S/C25H23N5O4/c26-23(32)19-4-1-3-18-21(31)20(34-22(18)19)15-16-5-7-17(8-6-16)24(33)29-11-13-30(14-12-29)25-27-9-2-10-28-25/h1-10,31H,11-15H2,(H2,26,32)
Definition date:	2019-01-24
Last modified:	2019-08-09
Release date:	2019-08-14
Identifier:	3-hydroxy-2-({4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]phenyl}methyl)-1-benzofuran-7-carboxamide

KYV

KYV
Name:	2-({4-[4-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]phenyl}methyl)-3-hydroxy-1-benzofuran-7-carboxamide
Formula:	C28 H25 N5 O4
SMILES:	N3(CCN(c1nc2c(n1)cccc2)CC3)C(c6ccc(Cc5c(O)c4cccc(C(=O)N)c4o5)cc6)=O
InChi:	InChI=1S/C28H25N5O4/c29-26(35)20-5-3-4-19-24(34)23(37-25(19)20)16-17-8-10-18(11-9-17)27(36)32-12-14-33(15-13-32)28-30-21-6-1-2-7-22(21)31-28/h1-11,34H,12-16H2,(H2,29,35)(H,30,31)
Definition date:	2019-01-24
Last modified:	2019-08-09
Release date:	2019-08-14
Identifier:	2-({4-[4-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]phenyl}methyl)-3-hydroxy-1-benzofuran-7-carboxamide

KYY

KYY
Name:	2-{[3-fluoro-4-(1H-tetrazol-5-yl)phenyl]methyl}-3-hydroxy-1-benzofuran-7-carboxamide
Formula:	C17 H12 F N5 O3
SMILES:	c1cc(c(cc1Cc3oc2c(cccc2c3O)C(=O)N)F)c4nnnn4
InChi:	InChI=1S/C17H12FN5O3/c18-12-6-8(4-5-9(12)17-20-22-23-21-17)7-13-14(24)10-2-1-3-11(16(19)25)15(10)26-13/h1-6,24H,7H2,(H2,19,25)(H,20,21,22,23)
Definition date:	2019-01-24
Last modified:	2019-08-09
Release date:	2019-08-14
Identifier:	2-{[3-fluoro-4-(1H-tetrazol-5-yl)phenyl]methyl}-3-hydroxy-1-benzofuran-7-carboxamide

H55

H55
Name:	3,5-diamino-N-carbamimidoyl-6-(1-methyl-1H-pyrazol-4-yl)pyrazine-2-carboxamide
Formula:	C10 H13 N9 O
SMILES:	O=C(N/C(N)=N)c1c(N)nc(N)c(n1)c2cn(nc2)C
InChi:	InChI=1S/C10H13N9O/c1-19-3-4(2-15-19)5-7(11)17-8(12)6(16-5)9(20)18-10(13)14/h2-3H,1H3,(H4,11,12,17)(H4,13,14,18,20)
Definition date:	2018-08-14
Last modified:	2019-08-09
Release date:	2019-08-14
Identifier:	3,5-diamino-N-carbamimidoyl-6-(1-methyl-1H-pyrazol-4-yl)pyrazine-2-carboxamide

9WO

9WO
Name:	N-{(3S)-1-[3-(pyridin-4-yl)-1H-pyrazol-5-yl]piperidin-3-yl}-1H-indole-2-carboxamide
Formula:	C22 H22 N6 O
SMILES:	c2c1ccccc1nc2C(NC3CCCN(C3)c4cc(nn4)c5ccncc5)=O
InChi:	InChI=1S/C22H22N6O/c29-22(20-12-16-4-1-2-6-18(16)25-20)24-17-5-3-11-28(14-17)21-13-19(26-27-21)15-7-9-23-10-8-15/h1-2,4,6-10,12-13,17,25H,3,5,11,14H2,(H,24,29)(H,26,27)/t17-/m0/s1
Definition date:	2018-08-22
Last modified:	2019-08-09
Release date:	2019-08-14
Identifier:	N-{(3S)-1-[3-(pyridin-4-yl)-1H-pyrazol-5-yl]piperidin-3-yl}-1H-indole-2-carboxamide

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