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A9R

A9R
Name:	7-methoxy-6-(1-methyl-1H-pyrazol-4-yl)-3-(pyridin-2-yl)imidazo[1,2-a]pyridine
Formula:	C17 H15 N5 O
SMILES:	n1cc(cn1C)c2cn3c(cnc3cc2OC)c4ncccc4
InChi:	InChI=1S/C17H15N5O/c1-21-10-12(8-20-21)13-11-22-15(14-5-3-4-6-18-14)9-19-17(22)7-16(13)23-2/h3-11H,1-2H3
Definition date:	2018-10-28
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	7-methoxy-6-(1-methyl-1H-pyrazol-4-yl)-3-(pyridin-2-yl)imidazo[1,2-a]pyridine

9E3

9E3
Name:	5-[(4-fluoranylimidazol-1-yl)methyl]quinolin-8-ol
Formula:	C13 H10 F N3 O
SMILES:	Oc1ccc(Cn2cnc(F)c2)c3cccnc13
InChi:	InChI=1S/C13H10FN3O/c14-12-7-17(8-16-12)6-9-3-4-11(18)13-10(9)2-1-5-15-13/h1-5,7-8,18H,6H2
Definition date:	2018-03-21
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	5-[(4-fluoranylimidazol-1-yl)methyl]quinolin-8-ol

969

969
Name:	11-hydroxy-2-[(2S)-2-hydroxybutan-2-yl]-5-methyl-4H-anthra[1,2-b]pyran-4,7,12-trione
Formula:	C22 H18 O6
SMILES:	CCC(C1=CC(c4c(O1)c3C(=O)c2c(O)cccc2C(c3cc4C)=O)=O)(O)C
InChi:	InChI=1S/C22H18O6/c1-4-22(3,27)15-9-14(24)16-10(2)8-12-18(21(16)28-15)20(26)17-11(19(12)25)6-5-7-13(17)23/h5-9,23,27H,4H2,1-3H3/t22-/m0/s1
Definition date:	2018-01-16
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	11-hydroxy-2-[(2S)-2-hydroxybutan-2-yl]-5-methyl-4H-anthra[1,2-b]pyran-4,7,12-trione

C68

C68
Name:	(2~{S})-2-[[(2~{S})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]oxycarbonylamino]pentanedioic acid
Formula:	C12 H19 N O8
SMILES:	CC(C)C[CH](OC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O
InChi:	InChI=1S/C12H19NO8/c1-6(2)5-8(11(18)19)21-12(20)13-7(10(16)17)3-4-9(14)15/h6-8H,3-5H2,1-2H3,(H,13,20)(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1
Definition date:	2017-11-15
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	(2~{S})-2-[[(2~{S})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]oxycarbonylamino]pentanedioic acid

C8B

C8B
Name:	(3~{R},6~{S})-1,4-dimethyl-6-[(4-nitro-1~{H}-indol-3-yl)methyl]-3-oxidanyl-3-(phenylmethyl)piperazine-2,5-dione
Formula:	C22 H22 N4 O5
SMILES:	CN1[CH](Cc2c[nH]c3cccc(c23)[N+]([O-])=O)C(=O)N(C)[C](O)(Cc4ccccc4)C1=O
InChi:	InChI=1S/C22H22N4O5/c1-24-18(11-15-13-23-16-9-6-10-17(19(15)16)26(30)31)20(27)25(2)22(29,21(24)28)12-14-7-4-3-5-8-14/h3-10,13,18,23,29H,11-12H2,1-2H3/t18-,22+/m0/s1
Definition date:	2017-11-18
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	(3~{R},6~{S})-1,4-dimethyl-6-[(4-nitro-1~{H}-indol-3-yl)methyl]-3-oxidanyl-3-(phenylmethyl)piperazine-2,5-dione

C8H

C8H
Name:	(3~{S},6~{S})-1,4-dimethyl-3-[(4-nitro-1~{H}-indol-3-yl)methyl]-6-(phenylmethyl)piperazine-2,5-dione
Formula:	C22 H22 N4 O4
SMILES:	CN1[CH](Cc2ccccc2)C(=O)N(C)[CH](Cc3c[nH]c4cccc(c34)[N+]([O-])=O)C1=O
InChi:	InChI=1S/C22H22N4O4/c1-24-18(11-14-7-4-3-5-8-14)21(27)25(2)19(22(24)28)12-15-13-23-16-9-6-10-17(20(15)16)26(29)30/h3-10,13,18-19,23H,11-12H2,1-2H3/t18-,19-/m0/s1
Definition date:	2017-11-18
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	(3~{S},6~{S})-1,4-dimethyl-3-[(4-nitro-1~{H}-indol-3-yl)methyl]-6-(phenylmethyl)piperazine-2,5-dione

CQB

CQB
Name:	(2~{S})-2-[[(2~{S})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]carbamoyloxy]pentanedioic acid
Formula:	C12 H19 N O8
SMILES:	CC(C)C[CH](NC(=O)O[CH](CCC(O)=O)C(O)=O)C(O)=O
InChi:	InChI=1S/C12H19NO8/c1-6(2)5-7(10(16)17)13-12(20)21-8(11(18)19)3-4-9(14)15/h6-8H,3-5H2,1-2H3,(H,13,20)(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1
Definition date:	2017-12-01
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	(2~{S})-2-[[(2~{S})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]carbamoyloxy]pentanedioic acid

CQK

CQK
Name:	~{N}-oxidanyl-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyridine-2-carboxamide
Formula:	C7 H6 N6 O2
SMILES:	ONC(=O)c1cc(ccn1)c2n[nH]nn2
InChi:	InChI=1S/C7H6N6O2/c14-7(11-15)5-3-4(1-2-8-5)6-9-12-13-10-6/h1-3,15H,(H,11,14)(H,9,10,12,13)
Definition date:	2017-12-03
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	~{N}-oxidanyl-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyridine-2-carboxamide

CQT

CQT
Name:	~{N}-(3-morpholin-4-ylpropyl)-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyridine-2-carboxamide
Formula:	C14 H19 N7 O2
SMILES:	O=C(NCCCN1CCOCC1)c2cc(ccn2)c3n[nH]nn3
InChi:	InChI=1S/C14H19N7O2/c22-14(16-3-1-5-21-6-8-23-9-7-21)12-10-11(2-4-15-12)13-17-19-20-18-13/h2,4,10H,1,3,5-9H2,(H,16,22)(H,17,18,19,20)
Definition date:	2017-12-03
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	~{N}-(3-morpholin-4-ylpropyl)-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyridine-2-carboxamide

CQZ

CQZ
Name:	2-(3-oxidanylpropylamino)pyridine-4-carboxylic acid
Formula:	C9 H12 N2 O3
SMILES:	OCCCNc1cc(ccn1)C(O)=O
InChi:	InChI=1S/C9H12N2O3/c12-5-1-3-10-8-6-7(9(13)14)2-4-11-8/h2,4,6,12H,1,3,5H2,(H,10,11)(H,13,14)
Definition date:	2017-12-03
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	2-(3-oxidanylpropylamino)pyridine-4-carboxylic acid

CTK

CTK
Name:	2-[2-(methylsulfonylamino)ethylamino]pyridine-4-carboxylic acid
Formula:	C9 H13 N3 O4 S
SMILES:	C[S](=O)(=O)NCCNc1cc(ccn1)C(O)=O
InChi:	InChI=1S/C9H13N3O4S/c1-17(15,16)12-5-4-11-8-6-7(9(13)14)2-3-10-8/h2-3,6,12H,4-5H2,1H3,(H,10,11)(H,13,14)
Definition date:	2017-12-03
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	2-[2-(methylsulfonylamino)ethylamino]pyridine-4-carboxylic acid

CVZ

CVZ
Name:	3-[(~{E})-5-[ethyl-[(2-nitrophenyl)methyl]amino]pent-1-enyl]-1-[5-[ethyl-[(2-nitrophenyl)methyl]amino]pentyl]-6-methyl-pyrimidine-2,4-dione
Formula:	C33 H44 N6 O6
SMILES:	CCN(CCCCCN1C(=CC(=O)N(C=CCCCN(CC)Cc2ccccc2[N+]([O-])=O)C1=O)C)Cc3ccccc3[N+]([O-])=O
InChi:	InChI=1S/C33H44N6O6/c1-4-34(25-28-16-8-10-18-30(28)38(42)43)20-12-6-14-22-36-27(3)24-32(40)37(33(36)41)23-15-7-13-21-35(5-2)26-29-17-9-11-19-31(29)39(44)45/h8-11,15-19,23-24H,4-7,12-14,20-22,25-26H2,1-3H3/b23-15+
Definition date:	2017-12-09
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	3-[(~{E})-5-[ethyl-[(2-nitrophenyl)methyl]amino]pent-1-enyl]-1-[5-[ethyl-[(2-nitrophenyl)methyl]amino]pentyl]-6-methyl-pyrimidine-2,4-dione

E9G

E9G
Name:	{hydroxy[(1S)-1-phenylethyl]amino}(oxo)acetic acid
Formula:	C10 H11 N O4
SMILES:	c1cccc(C(C)N(C(=O)C(O)=O)O)c1
InChi:	InChI=1S/C10H11NO4/c1-7(8-5-3-2-4-6-8)11(15)9(12)10(13)14/h2-7,15H,1H3,(H,13,14)/t7-/m0/s1
Definition date:	2017-12-13
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	{hydroxy[(1S)-1-phenylethyl]amino}(oxo)acetic acid

E9J

E9J
Name:	oxo{[(1S)-1-phenylethyl]amino}acetic acid
Formula:	C10 H11 N O3
SMILES:	C(C(NC(C)c1ccccc1)=O)(O)=O
InChi:	InChI=1S/C10H11NO3/c1-7(11-9(12)10(13)14)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)/t7-/m0/s1
Definition date:	2017-12-13
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	oxo{[(1S)-1-phenylethyl]amino}acetic acid

EEY

EEY
Name:	2-chloro-5-nitro-N-(pyridin-4-yl)benzamide
Formula:	C12 H8 Cl N3 O3
SMILES:	C(Nc1ccncc1)(c2c(ccc(c2)[N+](=O)[O-])Cl)=O
InChi:	InChI=1S/C12H8ClN3O3/c13-11-2-1-9(16(18)19)7-10(11)12(17)15-8-3-5-14-6-4-8/h1-7H,(H,14,15,17)
Definition date:	2018-01-08
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	2-chloro-5-nitro-N-(pyridin-4-yl)benzamide

PCZ

PCZ
Name:	(2R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Formula:	C14 H15 N5 O5 S2
SMILES:	O=CC(C1N=C(C(=C)CS1)C(=O)O)NC(=O)C(=N/OC)c2csc(n2)N
InChi:	InChI=1S/C14H15N5O5S2/c1-6-4-25-12(18-9(6)13(22)23)7(3-20)16-11(21)10(19-24-2)8-5-26-14(15)17-8/h3,5,7,12H,1,4H2,2H3,(H2,15,17)(H,16,21)(H,22,23)/b19-10-/t7-,12-/m1/s1
Synonyms:	CEFOTAXIME PRODUCT, OPEN FORM
Definition date:	2004-12-16
Last modified:	2018-12-05
Identifier:	(2R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

DIH

DIH
Name:	7-[[(3R,4R)-3-(hydroxymethyl)-4-oxidanyl-pyrrolidin-1-ium-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
Formula:	C12 H17 N4 O3
SMILES:	OC[CH]1C[NH+](C[CH]1O)Cc2c[nH]c3C(=O)NC=Nc23
InChi:	InChI=1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/p+1/t8-,9+/m1/s1
Definition date:	2002-11-05
Last modified:	2018-12-05
Identifier:	7-[[(3~{R},4~{R})-3-(hydroxymethyl)-4-oxidanyl-pyrrolidin-1-ium-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

J9P

J9P
Name:	(11alpha,12alpha,13E,16S)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oic acid
Formula:	C21 H36 O5
SMILES:	CCCCC(CC=CC1C(C(CC1O)=O)CCCCCCC(O)=O)(C)O
InChi:	InChI=1S/C21H36O5/c1-3-4-13-21(2,26)14-9-11-17-16(18(22)15-19(17)23)10-7-5-6-8-12-20(24)25/h9,11,16-17,19,23,26H,3-8,10,12-15H2,1-2H3,(H,24,25)/b11-9+/t16-,17-,19-,21+/m1/s1
Definition date:	2018-08-27
Last modified:	2018-11-30
Release date:	2018-12-05
Identifier:	(11alpha,12alpha,13E,16S)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oic acid

JSJ

JSJ
Name:	5'-O-[(S)-hydroxy{[(S)-hydroxy{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]disulfanyl}phosphoryl]oxy}phosphoryl]adenosine
Formula:	C19 H30 N6 O10 P2 S2
SMILES:	C1(OC(C(C1O)O)COP(=O)(O)OP(O)(=O)SSCC2=CC(C)(N(C2(C)C)O)C)n3c4c(nc3)c(ncn4)N
InChi:	InChI=1S/C19H30N6O10P2S2/c1-18(2)5-10(19(3,4)25(18)28)7-38-39-37(31,32)35-36(29,30)33-6-11-13(26)14(27)17(34-11)24-9-23-12-15(20)21-8-22-16(12)24/h5,8-9,11,13-14,17,26-28H,6-7H2,1-4H3,(H,29,30)(H,31,32)(H2,20,21,22)/t11-,13-,14-,17-/m1/s1
Definition date:	2018-09-20
Last modified:	2018-11-30
Release date:	2018-12-05
Identifier:	5'-O-[(S)-hydroxy{[(S)-hydroxy{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]disulfanyl}phosphoryl]oxy}phosphoryl]adenosine

W45

W45
Name:	N-[5-(5,6-dichloro-1H-indol-1-yl)pentyl]-2-sulfanylacetamide
Formula:	C15 H18 Cl2 N2 O S
SMILES:	C(NCCCCCn2ccc1cc(c(cc12)Cl)Cl)(CS)=O
InChi:	InChI=1S/C15H18Cl2N2OS/c16-12-8-11-4-7-19(14(11)9-13(12)17)6-3-1-2-5-18-15(20)10-21/h4,7-9,21H,1-3,5-6,10H2,(H,18,20)
Definition date:	2018-10-15
Last modified:	2018-11-30
Release date:	2018-12-05
Identifier:	N-[5-(5,6-dichloro-1H-indol-1-yl)pentyl]-2-sulfanylacetamide

UX4

UX4
Name:	ethyl 4-[(8R)-3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl]carbamoylpiperazine-1-carboxylate
Formula:	C21 H29 N5 O4 S
SMILES:	O=C(OCC)N1CCN(CC1)C(=O)Nc2sc3c(c2C)C(N4C(=N3)CCC(C)CC4)=O
InChi:	InChI=1S/C21H29N5O4S/c1-4-30-21(29)25-11-9-24(10-12-25)20(28)23-17-14(3)16-18(31-17)22-15-6-5-13(2)7-8-26(15)19(16)27/h13H,4-12H2,1-3H3,(H,23,28)/t13-/m1/s1
Definition date:	2017-12-07
Last modified:	2018-11-30
Release date:	2018-12-05
Identifier:	ethyl 4-{[(8R)-3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl]carbamoyl}piperazine-1-carboxylate

H62

H62
Name:	(1~{R},2~{R},3~{R},4~{S},6~{S})-6-azanyl-2,3,4-tris(oxidanyl)cyclohexane-1-carboxylic acid
Formula:	C7 H13 N O5
SMILES:	N[CH]1C[CH](O)[CH](O)[CH](O)[CH]1C(O)=O
InChi:	InChI=1S/C7H13NO5/c8-2-1-3(9)5(10)6(11)4(2)7(12)13/h2-6,9-11H,1,8H2,(H,12,13)/t2-,3-,4+,5+,6+/m0/s1
Definition date:	2018-11-16
Last modified:	2018-11-30
Release date:	2018-12-05
Identifier:	(1~{R},2~{R},3~{R},4~{S},6~{S})-6-azanyl-2,3,4-tris(oxidanyl)cyclohexane-1-carboxylic acid

H6B

H6B
Name:	(1~{R},2~{R},3~{R},4~{S},5~{S},6~{R})-7-methyl-3,4,5-tris(oxidanyl)-7-azabicyclo[4.1.0]heptane-2-carboxylic acid
Formula:	C8 H13 N O5
SMILES:	CN1[CH]2[CH](O)[CH](O)[CH](O)[CH]([CH]12)C(O)=O
InChi:	InChI=1S/C8H13NO5/c1-9-3-2(8(13)14)5(10)7(12)6(11)4(3)9/h2-7,10-12H,1H3,(H,13,14)/t2-,3-,4-,5-,6+,7+,9+/m1/s1
Definition date:	2018-11-16
Last modified:	2018-11-30
Release date:	2018-12-05
Identifier:	(1~{R},2~{R},3~{R},4~{S},5~{S},6~{R})-7-methyl-3,4,5-tris(oxidanyl)-7-azabicyclo[4.1.0]heptane-2-carboxylic acid

H7Q

H7Q
Name:	5'-(cyclopropylmethoxy)-6'-[3-(1,3-dihydroisoindol-2-yl)propoxy]spiro[cyclopentane-1,3'-indole]-2'-amine
Formula:	C27 H33 N3 O2
SMILES:	NC1=Nc2cc(OCCCN3Cc4ccccc4C3)c(OCC5CC5)cc2C16CCCC6
InChi:	InChI=1S/C27H33N3O2/c28-26-27(10-3-4-11-27)22-14-24(32-18-19-8-9-19)25(15-23(22)29-26)31-13-5-12-30-16-20-6-1-2-7-21(20)17-30/h1-2,6-7,14-15,19H,3-5,8-13,16-18H2,(H2,28,29)
Definition date:	2018-11-20
Last modified:	2018-11-30
Release date:	2018-12-05
Identifier:	5'-(cyclopropylmethoxy)-6'-[3-(1,3-dihydroisoindol-2-yl)propoxy]spiro[cyclopentane-1,3'-indole]-2'-amine

H7T

H7T
Name:	2-[4-[2-[[2-[3-[2-azanyl-5-(cyclopropylmethoxy)-3,3-dimethyl-indol-6-yl]oxypropyl]-1,3-dihydroisoindol-5-yl]oxy]ethyl]-1,2,3-triazol-1-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone
Formula:	C42 H58 N8 O4
SMILES:	CC1(C)C(=Nc2cc(OCCCN3Cc4ccc(OCCc5cn(CC(=O)N6CCC(CCN7CCCC7)CC6)nn5)cc4C3)c(OCC8CC8)cc12)N
InChi:	InChI=1S/C42H58N8O4/c1-42(2)36-23-38(54-29-31-6-7-31)39(24-37(36)44-41(42)43)53-20-5-16-48-25-32-8-9-35(22-33(32)26-48)52-21-13-34-27-50(46-45-34)28-40(51)49-18-11-30(12-19-49)10-17-47-14-3-4-15-47/h8-9,22-24,27,30-31H,3-7,10-21,25-26,28-29H2,1-2H3,(H2,43,44)
Definition date:	2018-11-20
Last modified:	2018-11-30
Release date:	2018-12-05
Identifier:	2-[4-[2-[[2-[3-[2-azanyl-5-(cyclopropylmethoxy)-3,3-dimethyl-indol-6-yl]oxypropyl]-1,3-dihydroisoindol-5-yl]oxy]ethyl]-1,2,3-triazol-1-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethanone

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