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PDB Info pages Status search Chemie search: 3013 results BIRD

ACK

ACK
Name:	2',3'- cyclic AMP
Formula:	C10 H12 N5 O6 P
SMILES:	Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH]4O[P](O)(=O)O[CH]34
InChi:	InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
Definition date:	2006-06-16
Last modified:	2017-12-13
Identifier:	[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-(6-aminopurin-9-yl)-2-oxidanyl-2-oxidanylidene-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol

CU8

CU8
Name:	7-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:	C14 H12 N4 O
SMILES:	Cc1cccc(c1)c2ccnc3n2ncc3C(N)=O
InChi:	InChI=1S/C14H12N4O/c1-9-3-2-4-10(7-9)12-5-6-16-14-11(13(15)19)8-17-18(12)14/h2-8H,1H3,(H2,15,19)
Definition date:	2017-01-19
Last modified:	2017-12-08
Release date:	2017-12-13
Identifier:	7-(3-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

6QZ

6QZ
Name:	(3~{a}~{R},7~{a}~{S})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one
Formula:	C25 H36 N6 O2
SMILES:	CN1[CH]2CCN(C[CH]2CC1=O)[CH]3CC[CH](CC3)Nc4ncnc5[nH]cc(C6CCOCC6)c45
InChi:	InChI=1S/C25H36N6O2/c1-30-21-6-9-31(14-17(21)12-22(30)32)19-4-2-18(3-5-19)29-25-23-20(16-7-10-33-11-8-16)13-26-24(23)27-15-28-25/h13,15-19,21H,2-12,14H2,1H3,(H2,26,27,28,29)/t17-,18-,19-,21+/m1/s1
Definition date:	2016-05-26
Last modified:	2017-12-01
Release date:	2017-12-06
Identifier:	(3~{a}~{R},7~{a}~{S})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one

6R0

6R0
Name:	(3~{a}~{S},7~{a}~{R})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one
Formula:	C25 H36 N6 O2
SMILES:	CN1[CH]2CCN(C[CH]2CC1=O)[CH]3CC[CH](CC3)Nc4ncnc5[nH]cc(C6CCOCC6)c45
InChi:	InChI=1S/C25H36N6O2/c1-30-21-6-9-31(14-17(21)12-22(30)32)19-4-2-18(3-5-19)29-25-23-20(16-7-10-33-11-8-16)13-26-24(23)27-15-28-25/h13,15-19,21H,2-12,14H2,1H3,(H2,26,27,28,29)/t17-,18-,19-,21+/m0/s1
Definition date:	2016-05-26
Last modified:	2017-12-01
Release date:	2017-12-06
Identifier:	(3~{a}~{S},7~{a}~{R})-1-methyl-5-[4-[[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,3~{a},4,6,7,7~{a}-hexahydropyrrolo[3,2-c]pyridin-2-one

V0L

V0L
Name:	volitinib
Formula:	C17 H15 N9
SMILES:	C[CH](n1nnc2ncc(nc12)c3cnn(C)c3)c4ccc5nccn5c4
InChi:	InChI=1S/C17H15N9/c1-11(12-3-4-15-18-5-6-25(15)10-12)26-17-16(22-23-26)19-8-14(21-17)13-7-20-24(2)9-13/h3-11H,1-2H3/t11-/m0/s1
Definition date:	2016-06-17
Last modified:	2017-11-24
Release date:	2017-11-29
Identifier:	3-[(1~{S})-1-imidazo[1,2-a]pyridin-6-ylethyl]-5-(1-methylpyrazol-4-yl)-[1,2,3]triazolo[4,5-b]pyrazine

6M5

6M5
Name:	(4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one
Formula:	C33 H40 N6 O4
SMILES:	COc1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4=NN(C5CCCCCC5)C(=O)[CH]6CC=CC[CH]46
InChi:	InChI=1S/C33H40N6O4/c1-41-29-19-16-24(31-27-12-6-7-13-28(27)33(40)39(36-31)25-10-4-2-3-5-11-25)22-30(29)43-21-9-8-20-42-26-17-14-23(15-18-26)32-34-37-38-35-32/h6-7,14-19,22,25,27-28H,2-5,8-13,20-21H2,1H3,(H,34,35,37,38)/t27-,28+/m0/s1
Definition date:	2016-05-27
Last modified:	2017-11-24
Release date:	2017-11-29
Identifier:	(4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one

D0S

D0S
Name:	N-[(2S)-2-(diethylamino)propyl]-2-(3-hydroxyazetidin-1-yl)-6-[5-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-4-carboxamide
Formula:	C26 H31 N7 O2 S
SMILES:	c5(c4ccn3c(c(c2nc(N1CC(O)C1)cc(C(NCC(C)N(CC)CC)=O)c2)cn3)n4)cccs5
InChi:	InChI=1S/C26H31N7O2S/c1-4-31(5-2)17(3)13-27-26(35)18-11-22(29-24(12-18)32-15-19(34)16-32)20-14-28-33-9-8-21(30-25(20)33)23-7-6-10-36-23/h6-12,14,17,19,34H,4-5,13,15-16H2,1-3H3,(H,27,35)/t17-/m0/s1
Definition date:	2017-10-13
Last modified:	2017-11-24
Release date:	2017-11-29
Identifier:	N-[(2S)-2-(diethylamino)propyl]-2-(3-hydroxyazetidin-1-yl)-6-[5-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-4-carboxamide

D3V

D3V
Name:	1a,20S-dihydroxyvitamin D3
Formula:	C27 H44 O3
SMILES:	CC(C)CCC[C](C)(O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
InChi:	InChI=1S/C27H44O3/c1-18(2)8-6-15-27(5,30)25-13-12-23-20(9-7-14-26(23,25)4)10-11-21-16-22(28)17-24(29)19(21)3/h10-11,18,22-25,28-30H,3,6-9,12-17H2,1-2,4-5H3/b20-10+,21-11-/t22-,23+,24+,25+,26+,27+/m1/s1
Definition date:	2017-01-21
Last modified:	2017-11-24
Release date:	2017-11-29
Identifier:	(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-[(2~{S})-6-methyl-2-oxidanyl-heptan-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol

G53

G53
Name:	methyl 2-{4-[{(2R,3S)-3-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-2-hydroxy-4-phenylbutyl}(2-methylpropyl)sulfamoyl]phenyl}-1,3-oxazole-4-carboxylate
Formula:	C32 H39 N3 O10 S
SMILES:	c1(ccc(cc1)S(=O)(N(CC(O)C(NC(OC2COC3OCCC23)=O)Cc4ccccc4)CC(C)C)=O)c5occ(n5)C(=O)OC
InChi:	InChI=1S/C32H39N3O10S/c1-20(2)16-35(46(39,40)23-11-9-22(10-12-23)29-33-26(18-43-29)30(37)41-3)17-27(36)25(15-21-7-5-4-6-8-21)34-32(38)45-28-19-44-31-24(28)13-14-42-31/h4-12,18,20,24-25,27-28,31,36H,13-17,19H2,1-3H3,(H,34,38)/t24-,25-,27+,28-,31+/m0/s1
Definition date:	2017-09-28
Last modified:	2017-11-17
Release date:	2017-11-22
Identifier:	methyl 2-{4-[{(2R,3S)-3-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-2-hydroxy-4-phenylbutyl}(2-methylpropyl)sulfamoyl]phenyl}-1,3-oxazole-4-carboxylate

75E

75E
Name:	7-(cyclopropylamino)-5-[3-(6-oxo-1,6-dihydropyridin-3-yl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
Formula:	C19 H14 N6 O S
SMILES:	C1=CC(=CNC1=O)c2c(scc2)c4cc(NC3CC3)n5c(n4)c(cn5)C#N
InChi:	InChI=1S/C19H14N6OS/c20-8-12-10-22-25-16(23-13-2-3-13)7-15(24-19(12)25)18-14(5-6-27-18)11-1-4-17(26)21-9-11/h1,4-7,9-10,13,23H,2-3H2,(H,21,26)
Definition date:	2016-08-26
Last modified:	2017-11-17
Release date:	2017-11-22
Identifier:	7-(cyclopropylamino)-5-[3-(6-oxo-1,6-dihydropyridin-3-yl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile

8EN

8EN
Name:	~{N}-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methyl-phenyl]-3-(trifluoromethyl)benzamide
Formula:	C24 H19 F3 N4 O2
SMILES:	CC(=O)Nc1cn2cc(ccc2n1)c3cc(NC(=O)c4cccc(c4)C(F)(F)F)ccc3C
InChi:	InChI=1S/C24H19F3N4O2/c1-14-6-8-19(29-23(33)16-4-3-5-18(10-16)24(25,26)27)11-20(14)17-7-9-22-30-21(28-15(2)32)13-31(22)12-17/h3-13H,1-2H3,(H,28,32)(H,29,33)
Definition date:	2017-01-30
Last modified:	2017-11-10
Release date:	2017-11-15
Identifier:	~{N}-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methyl-phenyl]-3-(trifluoromethyl)benzamide

6XK

6XK
Name:	~{N}-[2-[(1~{S},2~{S})-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide
Formula:	C22 H24 N8 O
SMILES:	CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ccc1[CH]5C[CH]5CN
InChi:	InChI=1S/C22H24N8O/c1-12(31)26-19-7-16(4-5-17(19)18-6-13(18)9-23)27-20-8-21(28-15-2-3-15)30-22(29-20)14(10-24)11-25-30/h4-5,7-8,11,13,15,18,28H,2-3,6,9,23H2,1H3,(H,26,31)(H,27,29)/t13-,18+/m1/s1
Definition date:	2016-07-14
Last modified:	2017-11-03
Release date:	2017-11-08
Identifier:	~{N}-[2-[(1~{S},2~{S})-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide

LLI

LLI
Name:	(4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-methoxy-3-[2-(2-oxidanylideneimidazolidin-1-yl)ethoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one
Formula:	C27 H36 N4 O4
SMILES:	COc1ccc(cc1OCCN2CCNC2=O)C3=NN(C4CCCCCC4)C(=O)[CH]5CC=CC[CH]35
InChi:	InChI=1S/C27H36N4O4/c1-34-23-13-12-19(18-24(23)35-17-16-30-15-14-28-27(30)33)25-21-10-6-7-11-22(21)26(32)31(29-25)20-8-4-2-3-5-9-20/h6-7,12-13,18,20-22H,2-5,8-11,14-17H2,1H3,(H,28,33)/t21-,22+/m0/s1
Definition date:	2016-10-21
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	(4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-methoxy-3-[2-(2-oxidanylideneimidazolidin-1-yl)ethoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one

LLN

LLN
Name:	(4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-(2-hydroxyethyloxy)-3-[2-(2-oxidanylideneimidazolidin-1-yl)ethoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one
Formula:	C28 H38 N4 O5
SMILES:	OCCOc1ccc(cc1OCCN2CCNC2=O)C3=NN(C4CCCCCC4)C(=O)[CH]5CC=CC[CH]35
InChi:	InChI=1S/C28H38N4O5/c33-16-18-37-24-12-11-20(19-25(24)36-17-15-31-14-13-29-28(31)35)26-22-9-5-6-10-23(22)27(34)32(30-26)21-7-3-1-2-4-8-21/h5-6,11-12,19,21-23,33H,1-4,7-10,13-18H2,(H,29,35)/t22-,23+/m0/s1
Definition date:	2016-10-21
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	(4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-(2-hydroxyethyloxy)-3-[2-(2-oxidanylideneimidazolidin-1-yl)ethoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one

A8H

A8H
Name:	(3~{a}~{R},5~{S},7~{a}~{S})-5-phenyl-3~{a},4,5,6,7,7~{a}-hexahydroisoindole-1,3-dione
Formula:	C14 H15 N O2
SMILES:	O=C1NC(=O)[CH]2C[CH](CC[CH]12)c3ccccc3
InChi:	InChI=1S/C14H15NO2/c16-13-11-7-6-10(8-12(11)14(17)15-13)9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H,15,16,17)/t10-,11-,12+/m0/s1
Definition date:	2017-08-16
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	(3~{a}~{R},5~{S},7~{a}~{S})-5-phenyl-3~{a},4,5,6,7,7~{a}-hexahydroisoindole-1,3-dione

BJW

BJW
Name:	4-[(2~{R},3~{a}~{R},5~{R},6~{R},6~{a}~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2-[[(5~{S})-6-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanylidene-1-(propan-2-ylamino)propan-2-yl]amino]-6-oxidanylidene-5-(phenylmethoxycarbonylamino)hexyl]amino]-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]butanoic acid
Formula:	C48 H64 N10 O19 P2 S
SMILES:	CC(C)NC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)[CH](CCCCN[C]3(CCCC(O)=O)O[CH]4[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]5O[CH]([CH](O)[CH]5O)n6cnc7c(N)ncnc67)O[CH]4S3)NC(=O)OCc8ccccc8
InChi:	InChI=1S/C48H64N10O19P2S/c1-26(2)55-44(65)32(19-28-20-50-30-14-7-6-13-29(28)30)56-43(64)31(57-47(66)71-21-27-11-4-3-5-12-27)15-8-9-18-54-48(17-10-16-35(59)60)76-40-38(62)34(75-46(40)80-48)23-73-79(69,70)77-78(67,68)72-22-33-37(61)39(63)45(74-33)58-25-53-36-41(49)51-24-52-42(36)58/h3-7,11-14,20,24-26,31-34,37-40,45-46,50,54,61-63H,8-10,15-19,21-23H2,1-2H3,(H,55,65)(H,56,64)(H,57,66)(H,59,60)(H,67,68)(H,69,70)(H2,49,51,52)/t31-,32-,33+,34+,37+,38+,39+,40+,45+,46+,48+/m0/s1
Definition date:	2017-10-07
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	4-[(2~{R},3~{a}~{R},5~{R},6~{R},6~{a}~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2-[[(5~{S})-6-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanylidene-1-(propan-2-ylamino)propan-2-yl]amino]-6-oxidanylidene-5-(phenylmethoxycarbonylamino)hexyl]amino]-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]butanoic acid

BVT

BVT
Name:	3-[[(2~{S},3~{a}~{R},5~{R},6~{R},6~{a}~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2-[[(5~{S})-6-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanylidene-1-(propan-2-ylamino)propan-2-yl]amino]-6-oxidanylidene-5-(phenylmethoxycarbonylamino)hexyl]amino]-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]amino]propanoic acid
Formula:	C47 H63 N11 O19 P2 S
SMILES:	CC(C)NC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)[CH](CCCCN[C]3(NCCC(O)=O)O[CH]4[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]5O[CH]([CH](O)[CH]5O)n6cnc7c(N)ncnc67)O[CH]4S3)NC(=O)OCc8ccccc8
InChi:	InChI=1S/C47H63N11O19P2S/c1-25(2)55-43(65)31(18-27-19-49-29-13-7-6-12-28(27)29)56-42(64)30(57-46(66)71-20-26-10-4-3-5-11-26)14-8-9-16-53-47(54-17-15-34(59)60)76-39-37(62)33(75-45(39)80-47)22-73-79(69,70)77-78(67,68)72-21-32-36(61)38(63)44(74-32)58-24-52-35-40(48)50-23-51-41(35)58/h3-7,10-13,19,23-25,30-33,36-39,44-45,49,53-54,61-63H,8-9,14-18,20-22H2,1-2H3,(H,55,65)(H,56,64)(H,57,66)(H,59,60)(H,67,68)(H,69,70)(H2,48,50,51)/t30-,31-,32+,33+,36+,37+,38+,39+,44+,45+,47-/m0/s1
Definition date:	2017-10-18
Last modified:	2017-10-27
Release date:	2017-11-01
Identifier:	3-[[(2~{S},3~{a}~{R},5~{R},6~{R},6~{a}~{R})-5-[[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2-[[(5~{S})-6-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanylidene-1-(propan-2-ylamino)propan-2-yl]amino]-6-oxidanylidene-5-(phenylmethoxycarbonylamino)hexyl]amino]-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]amino]propanoic acid

6XT

6XT
Name:	~{N}-[5-[[7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methyl-phenyl]ethanamide
Formula:	C18 H20 N6 O
SMILES:	CC(=O)Nc1cc(Nc2cc(NC3CC3)n4nccc4n2)ccc1C
InChi:	InChI=1S/C18H20N6O/c1-11-3-4-14(9-15(11)20-12(2)25)21-16-10-18(22-13-5-6-13)24-17(23-16)7-8-19-24/h3-4,7-10,13,22H,5-6H2,1-2H3,(H,20,25)(H,21,23)
Definition date:	2016-07-19
Last modified:	2017-10-20
Release date:	2017-10-25
Identifier:	~{N}-[5-[[7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methyl-phenyl]ethanamide

9WS

9WS
Name:	N-(2-chlorophenyl)pyrazolo[1,5-a]pyridine-3-carboxamide
Formula:	C14 H10 Cl N3 O
SMILES:	c1(cnn2c1cccc2)C(Nc3c(Cl)cccc3)=O
InChi:	InChI=1S/C14H10ClN3O/c15-11-5-1-2-6-12(11)17-14(19)10-9-16-18-8-4-3-7-13(10)18/h1-9H,(H,17,19)
Definition date:	2017-06-20
Last modified:	2017-10-20
Release date:	2017-10-25
Identifier:	N-(2-chlorophenyl)pyrazolo[1,5-a]pyridine-3-carboxamide

9XA

9XA
Name:	4-{6-(tert-butylsulfonyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl}-6-chloropyridin-2-amine
Formula:	C23 H31 Cl N6 O3 S
SMILES:	c14n(cc(c(c1)OCCN2CCN(CC2)C)S(C(C)(C)C)(=O)=O)c(c3cc(N)nc(c3)Cl)cn4
InChi:	InChI=1S/C23H31ClN6O3S/c1-23(2,3)34(31,32)19-15-30-17(16-11-20(24)27-21(25)12-16)14-26-22(30)13-18(19)33-10-9-29-7-5-28(4)6-8-29/h11-15H,5-10H2,1-4H3,(H2,25,27)
Definition date:	2017-06-21
Last modified:	2017-10-20
Release date:	2017-10-25
Identifier:	4-{6-(tert-butylsulfonyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl}-6-chloropyridin-2-amine

GR7

GR7
Name:	(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[(7E)-13-methoxy-1,1-dioxo-1,4,5,6,9,11-hexahydro-10,1lambda~6~,2-benzoxathiazacyclotridecin-2(3H)-yl]-1-phenylbutan-2-yl}carbamate
Formula:	C32 H42 N2 O9 S
SMILES:	c2(cc1COCC=CCCCCN(S(c1cc2)(=O)=O)CC(O)C(NC(OC3COC4OCCC34)=O)Cc5ccccc5)OC
InChi:	InChI=1S/C32H42N2O9S/c1-39-25-12-13-30-24(19-25)21-40-16-9-4-2-3-8-15-34(44(30,37)38)20-28(35)27(18-23-10-6-5-7-11-23)33-32(36)43-29-22-42-31-26(29)14-17-41-31/h4-7,9-13,19,26-29,31,35H,2-3,8,14-18,20-22H2,1H3,(H,33,36)/b9-4+/t26-,27-,28+,29-,31+/m0/s1
Definition date:	2017-07-28
Last modified:	2017-10-06
Release date:	2017-10-11
Identifier:	(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[(7E)-13-methoxy-1,1-dioxo-1,4,5,6,9,11-hexahydro-10,1lambda~6~,2-benzoxathiazacyclotridecin-2(3H)-yl]-1-phenylbutan-2-yl}carbamate

A8Z

A8Z
Name:	Tetrahydrodeoxycorticosterone
Formula:	C21 H34 O3
SMILES:	C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]4CC[CH](C(=O)CO)[C]4(C)CC[CH]23
InChi:	InChI=1S/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3/t13-,14+,15-,16-,17-,18+,20-,21-/m0/s1
Definition date:	2017-08-17
Last modified:	2017-10-06
Release date:	2017-10-11
Identifier:	1-[(3~{R},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-10,13-dimethyl-3-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-oxidanyl-ethanone

CGJ

CGJ
Name:	1-methyl-4H,6H-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
Formula:	C11 H11 N3 O
SMILES:	C2OCc1nnc(n1c3c2cccc3)C
InChi:	InChI=1S/C11H11N3O/c1-8-12-13-11-7-15-6-9-4-2-3-5-10(9)14(8)11/h2-5H,6-7H2,1H3
Definition date:	2017-08-31
Last modified:	2017-10-06
Release date:	2017-10-11
Identifier:	1-methyl-4H,6H-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine

8TL

8TL
Name:	propan-2-yl (3R,6S,9aS)-3-ethyl-8-(3-methylbutyl)-6-(2-methylsulfanylethyl)-4,7-bis(oxidanylidene)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate
Formula:	C20 H35 N3 O5 S
SMILES:	CC[CH]1ON([CH]2CN(CCC(C)C)C(=O)[CH](CCSC)N2C1=O)C(=O)OC(C)C
InChi:	InChI=1S/C20H35N3O5S/c1-7-16-19(25)22-15(9-11-29-6)18(24)21(10-8-13(2)3)12-17(22)23(28-16)20(26)27-14(4)5/h13-17H,7-12H2,1-6H3/t15-,16+,17-/m0/s1
Definition date:	2017-09-14
Last modified:	2017-09-29
Release date:	2017-10-04
Identifier:	propan-2-yl (3~{R},6~{S},9~{a}~{S})-3-ethyl-8-(3-methylbutyl)-6-(2-methylsulfanylethyl)-4,7-bis(oxidanylidene)-9,9~{a}-dihydro-6~{H}-pyrazino[2,1-c][1,2,4]oxadiazine-1-carboxylate

NV4

NV4
Name:	(5R,5aR,8aS,9R)-9-[(4H-1,2,4-triazol-3-yl)sulfanyl]-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one
Formula:	C24 H23 N3 O7 S
SMILES:	c25c(C(C1C(COC1=O)C2Sc3ncnn3)c4cc(c(c(c4)OC)OC)OC)cc6c(c5)OCO6
InChi:	InChI=1S/C24H23N3O7S/c1-29-17-4-11(5-18(30-2)21(17)31-3)19-12-6-15-16(34-10-33-15)7-13(12)22(35-24-25-9-26-27-24)14-8-32-23(28)20(14)19/h4-7,9,14,19-20,22H,8,10H2,1-3H3,(H,25,26,27)/t14-,19-,20+,22+/m1/s1
Definition date:	2016-05-06
Last modified:	2017-09-22
Release date:	2017-09-27
Identifier:	(5R,5aR,8aS,9R)-9-[(4H-1,2,4-triazol-3-yl)sulfanyl]-5-(3,4,5-trimethoxyphenyl)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one

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