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6YU

6YU
Name:	FAD-MDL72527 adduct
Formula:	C39 H53 N11 O15 P2
SMILES:	CC(=CC=NCCCCNC[CH]=[C]=[CH2])N1c2cc(C)c(C)cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C6=C1C(=O)NC(=O)N6
InChi:	InChI=1S/C39H53N11O15P2/c1-5-6-10-41-11-7-8-12-42-13-9-23(4)50-25-15-22(3)21(2)14-24(25)48(36-30(50)37(56)47-39(57)46-36)16-26(51)31(53)27(52)17-62-66(58,59)65-67(60,61)63-18-28-32(54)33(55)38(64-28)49-20-45-29-34(40)43-19-44-35(29)49/h6,9,13-15,19-20,26-28,31-33,38,41,51-55H,1,7-8,10-12,16-18H2,2-4H3,(H,58,59)(H,60,61)(H2,40,43,44)(H2,46,47,56,57)/b23-9+,42-13+/t26-,27+,28+,31-,32+,33+,38+/m0/s1
Definition date:	2016-07-27
Last modified:	2017-08-11
Release date:	2017-08-16
Identifier:	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-[5-[(~{E})-4-[4-(buta-2,3-dienylamino)butylimino]but-2-en-2-yl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate

MJC

MJC
Name:	dolichyl phosphate mannose
Formula:	C61 H103 O9 P
SMILES:	C[CH](CCO[P](O)(=O)O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
InChi:	InChI=1S/C61H103O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,56-65H,13-22,24,26,28,30,32,34,36,38,40,42-45H2,1-12H3,(H,66,67)/b47-25+,48-27?,49-29-,50-31?,51-33+,52-35+,53-37+,54-39-,55-41?/t56-,57-,58-,59+,60+,61+/m1/s1
Definition date:	2016-12-08
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] [(3~{R},14~{E},18~{E},22~{E},30~{Z},34~{E},38~{E})-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,14,18,22,26,30,34,38,42-decaenyl] hydrogen phosphate

9A7

9A7
Name:	(2E)-but-2-en-1-ol
Formula:	C4 H8 O
SMILES:	OC[C@H]=[C@H]C
InChi:	InChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3/b3-2+
Definition date:	2017-04-12
Last modified:	2017-07-21
Release date:	2017-07-26
Identifier:	(2E)-but-2-en-1-ol

8JN

8JN
Name:	1-butyl-3-[(~{E})-3-oxidanylprop-1-enyl]-8-[(1~{R},5~{S})-3-tricyclo[3.3.1.0^{3,7}]nonanyl]-7~{H}-purine-2,6-dione
Formula:	C21 H28 N4 O3
SMILES:	CCCCN1C(=O)N(C=CCO)c2nc([nH]c2C1=O)C34C[CH]5C[CH](CC3C5)C4
InChi:	InChI=1S/C21H28N4O3/c1-2-3-5-25-18(27)16-17(24(20(25)28)6-4-7-26)23-19(22-16)21-11-13-8-14(12-21)10-15(21)9-13/h4,6,13-15,26H,2-3,5,7-12H2,1H3,(H,22,23)/b6-4+/t13-,14+,15-,21-
Definition date:	2017-02-08
Last modified:	2017-07-21
Release date:	2017-07-26
Identifier:	1-butyl-3-[(~{E})-3-oxidanylprop-1-enyl]-8-[(1~{R},5~{S})-3-tricyclo[3.3.1.0^{3,7}]nonanyl]-7~{H}-purine-2,6-dione

YTA

YTA
Name:	yatakemycin-adenine nucleobase adduct
Formula:	C40 H34 N10 O8 S
SMILES:	N9=CN(CC7CN(C(c1nc2cc(OC)c(cc2c1)O)=O)c6cc(O)c8nc(C(=O)N3c5c(CC3)c4cc(nc4c(c5O)OC)C(=O)SC)cc8c67)C=%10C(=C9N)N=CN=%10
InChi:	InChI=1S/C40H34N10O8S/c1-57-28-10-21-16(7-26(28)51)6-22(45-21)39(55)50-13-17(12-48-15-44-36(41)32-37(48)43-14-42-32)29-20-9-23(46-30(20)27(52)11-25(29)50)38(54)49-5-4-18-19-8-24(40(56)59-3)47-31(19)35(58-2)34(53)33(18)49/h6-11,14-15,17,45-47,51-53H,4-5,12-13,41H2,1-3H3/t17-/m1/s1
Definition date:	2017-02-20
Last modified:	2017-07-14
Release date:	2017-07-19
Identifier:	S-methyl 6-[(8R)-8-[(6-amino-3H-purin-3-yl)methyl]-4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl]-5-hydroxy-4-methoxy-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbothioate

PJL

PJL
Name:	(3~{E})-3-[(~{E})-3-oxidanylprop-2-enoyl]iminopropanoic acid
Formula:	C6 H7 N O4
SMILES:	OC=CC(=O)N=CCC(O)=O
InChi:	InChI=1S/C6H7NO4/c8-4-2-5(9)7-3-1-6(10)11/h2-4,8H,1H2,(H,10,11)/b4-2+,7-3+
Definition date:	2017-05-30
Last modified:	2017-07-14
Release date:	2017-07-19
Identifier:	(3~{E})-3-[(~{E})-3-oxidanylprop-2-enoyl]iminopropanoic acid

9EY

9EY
Name:	methyl [(7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate
Formula:	C27 H26 Cl N9 O4
SMILES:	[C@H](=CC(=O)NC2CCCCC(Nc1c(ccc(NC(OC)=O)c1)c3cnc2n3)=O)c4cc(Cl)ccc4n5nnnc5
InChi:	InChI=1S/C27H26ClN9O4/c1-41-27(40)31-18-8-9-19-21(13-18)33-24(38)5-3-2-4-20(26-29-14-22(19)34-26)32-25(39)11-6-16-12-17(28)7-10-23(16)37-15-30-35-36-37/h6-15,20H,2-5H2,1H3,(H,29,34)(H,31,40)(H,32,39)(H,33,38)/b11-6+/t20-/m0/s1
Definition date:	2017-05-04
Last modified:	2017-07-07
Release date:	2017-07-12
Identifier:	methyl [(7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate

9F1

9F1
Name:	methyl [(4R,5E,8S)-11-chloro-8-[(2,6-difluoro-4-methylbenzene-1-carbonyl)amino]-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
Formula:	C27 H26 Cl F2 N5 O4
SMILES:	n2c3c1ccc(NC(OC)=O)cc1NC(CC(C)C=CCC(c2nc3Cl)NC(c4c(F)cc(cc4F)C)=O)=O
InChi:	InChI=1S/C27H26ClF2N5O4/c1-13-5-4-6-19(33-26(37)22-17(29)9-14(2)10-18(22)30)25-34-23(24(28)35-25)16-8-7-15(31-27(38)39-3)12-20(16)32-21(36)11-13/h4-5,7-10,12-13,19H,6,11H2,1-3H3,(H,31,38)(H,32,36)(H,33,37)(H,34,35)/b5-4+/t13-,19-/m0/s1
Definition date:	2017-05-04
Last modified:	2017-07-07
Release date:	2017-07-12
Identifier:	methyl [(4R,5E,8S)-11-chloro-8-[(2,6-difluoro-4-methylbenzene-1-carbonyl)amino]-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate

9F7

9F7
Name:	methyl [(3R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-ethyl-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate
Formula:	C29 H30 Cl N9 O4
SMILES:	c1c(cc2c(c1)c5cnc(C(CCCC(C(N2)=O)CC)NC(=O)[C@H]=[C@H]c3cc(ccc3n4nnnc4)Cl)n5)NC(OC)=O
InChi:	InChI=1S/C29H30ClN9O4/c1-3-17-5-4-6-22(34-26(40)12-7-18-13-19(30)8-11-25(18)39-16-32-37-38-39)27-31-15-24(35-27)21-10-9-20(33-29(42)43-2)14-23(21)36-28(17)41/h7-17,22H,3-6H2,1-2H3,(H,31,35)(H,33,42)(H,34,40)(H,36,41)/b12-7+/t17-,22+/m1/s1
Definition date:	2017-05-04
Last modified:	2017-07-07
Release date:	2017-07-12
Identifier:	methyl [(3R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-ethyl-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate

9FA

9FA
Name:	methyl [(4R,5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
Formula:	C29 H28 Cl N9 O4
SMILES:	[C@H](=CC(=O)NC2c3nc(c1ccc(NC(OC)=O)cc1NC(CC(C)C=CC2)=O)cn3)c4cc(Cl)ccc4n5nnnc5
InChi:	InChI=1S/C29H28ClN9O4/c1-17-4-3-5-22(34-26(40)11-6-18-13-19(30)7-10-25(18)39-16-32-37-38-39)28-31-15-24(36-28)21-9-8-20(33-29(42)43-2)14-23(21)35-27(41)12-17/h3-4,6-11,13-17,22H,5,12H2,1-2H3,(H,31,36)(H,33,42)(H,34,40)(H,35,41)/b4-3+,11-6+/t17-,22-/m0/s1
Definition date:	2017-05-04
Last modified:	2017-07-07
Release date:	2017-07-12
Identifier:	methyl [(4R,5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate

9FD

9FD
Name:	methyl [(4S,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
Formula:	C29 H30 Cl N9 O4
SMILES:	[C@H](=CC(=O)NC2c3nc(c1ccc(NC(OC)=O)cc1NC(CC(CCC2)C)=O)cn3)c4cc(Cl)ccc4n5nnnc5
InChi:	InChI=1S/C29H30ClN9O4/c1-17-4-3-5-22(34-26(40)11-6-18-13-19(30)7-10-25(18)39-16-32-37-38-39)28-31-15-24(36-28)21-9-8-20(33-29(42)43-2)14-23(21)35-27(41)12-17/h6-11,13-17,22H,3-5,12H2,1-2H3,(H,31,36)(H,33,42)(H,34,40)(H,35,41)/b11-6+/t17-,22-/m0/s1
Definition date:	2017-05-04
Last modified:	2017-07-07
Release date:	2017-07-12
Identifier:	methyl [(4S,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate

9N5

9N5
Name:	(2~{R})-2-(3-ethynylquinolin-6-yl)oxy-2-methoxy-~{N}-[(1~{E})-1-methoxyimino-2-methyl-propan-2-yl]ethanamide
Formula:	C19 H21 N3 O4
SMILES:	CON=CC(C)(C)NC(=O)[CH](OC)Oc1ccc2ncc(cc2c1)C#C
InChi:	InChI=1S/C19H21N3O4/c1-6-13-9-14-10-15(7-8-16(14)20-11-13)26-18(24-4)17(23)22-19(2,3)12-21-25-5/h1,7-12,18H,2-5H3,(H,22,23)/b21-12+/t18-/m1/s1
Definition date:	2017-06-08
Last modified:	2017-06-30
Release date:	2017-07-05
Identifier:	(2~{R})-2-(3-ethynylquinolin-6-yl)oxy-2-methoxy-~{N}-[(1~{E})-1-methoxyimino-2-methyl-propan-2-yl]ethanamide

9NM

9NM
Name:	(2E)-N-cyclohexyl-N-(cyclohexylcarbamoyl)-3-(4-fluorophenyl)prop-2-enamide
Formula:	C22 H29 F N2 O2
SMILES:	C1CCCCC1N(C(=O)NC2CCCCC2)C(=O)C=Cc3ccc(F)cc3
InChi:	InChI=1S/C22H29FN2O2/c23-18-14-11-17(12-15-18)13-16-21(26)25(20-9-5-2-6-10-20)22(27)24-19-7-3-1-4-8-19/h11-16,19-20H,1-10H2,(H,24,27)/b16-13+
Definition date:	2017-05-19
Last modified:	2017-06-30
Release date:	2017-07-05
Identifier:	(2E)-N-cyclohexyl-N-(cyclohexylcarbamoyl)-3-(4-fluorophenyl)prop-2-enamide

M2D

M2D
Name:	Madumycin II
Formula:	C26 H37 N3 O7
SMILES:	CC(C)[CH]1OC(=O)[CH](C)NC(=O)c2coc(C[CH](O)C[CH](O)C=C(C)C=CCNC(=O)C=C[CH]1C)n2
InChi:	InChI=1S/C26H37N3O7/c1-15(2)24-17(4)8-9-22(32)27-10-6-7-16(3)11-19(30)12-20(31)13-23-29-21(14-35-23)25(33)28-18(5)26(34)36-24/h6-9,11,14-15,17-20,24,30-31H,10,12-13H2,1-5H3,(H,27,32)(H,28,33)/b7-6-,9-8+,16-11+/t17-,18-,19-,20+,24-/m1/s1
Definition date:	2017-06-20
Last modified:	2017-06-23
Release date:	2017-06-28
Identifier:	(4~{R},7~{R},8~{R},9~{E},14~{Z},16~{E},18~{S},20~{S})-4,8,16-trimethyl-18,20-bis(oxidanyl)-7-propan-2-yl-6,23-dioxa-3,12,25-triazabicyclo[20.2.1]pentacosa-1(24),9,14,16,22(25)-pentaene-2,5,11-trione

7DC

7DC
Name:	4-[(~{E})-[4-[[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]propanoyl]amino]-5-carbamimidamido-pentanoyl]amino]propanoyl]amino]methyl]phenyl]diazenyl]-~{N}-[(2~{S})-3-methyl-1-oxidanylidene-butan-2-yl]benzamide
Formula:	C34 H49 N11 O7
SMILES:	CC(C)[CH](NC(=O)c1ccc(cc1)N=Nc2ccc(CNC(=O)[CH](C)NC(=O)[CH](CCCNC(N)=N)NC(=O)[CH](C)NC(=O)[CH](N)CO)cc2)C=O
InChi:	InChI=1S/C34H49N11O7/c1-19(2)28(18-47)43-31(50)23-9-13-25(14-10-23)45-44-24-11-7-22(8-12-24)16-39-29(48)20(3)41-33(52)27(6-5-15-38-34(36)37)42-30(49)21(4)40-32(51)26(35)17-46/h7-14,18-21,26-28,46H,5-6,15-17,35H2,1-4H3,(H,39,48)(H,40,51)(H,41,52)(H,42,49)(H,43,50)(H4,36,37,38)/b45-44+/t20-,21-,26-,27-,28+/m0/s1
Definition date:	2016-10-12
Last modified:	2017-06-23
Release date:	2017-06-28
Identifier:	4-[(~{E})-[4-[[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]propanoyl]amino]-5-carbamimidamido-pentanoyl]amino]propanoyl]amino]methyl]phenyl]diazenyl]-~{N}-[(2~{S})-3-methyl-1-oxidanylidene-butan-2-yl]benzamide

7DU

7DU
Name:	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]propanoyl]amino]-5-carbamimidamido-~{N}-[(2~{S})-1-[[4-[(~{E})-[4-(hydroxymethyl)phenyl]diazenyl]phenyl]methylamino]-1-oxidanylidene-propan-2-yl]pentanamide
Formula:	C29 H42 N10 O6
SMILES:	C[CH](NC(=O)[CH](CCCNC(N)=N)NC(=O)[CH](C)NC(=O)[CH](N)CO)C(=O)NCc1ccc(cc1)N=Nc2ccc(CO)cc2
InChi:	InChI=1S/C29H42N10O6/c1-17(25(42)34-14-19-5-9-21(10-6-19)38-39-22-11-7-20(15-40)8-12-22)36-28(45)24(4-3-13-33-29(31)32)37-26(43)18(2)35-27(44)23(30)16-41/h5-12,17-18,23-24,40-41H,3-4,13-16,30H2,1-2H3,(H,34,42)(H,35,44)(H,36,45)(H,37,43)(H4,31,32,33)/b39-38+/t17-,18-,23-,24-/m0/s1
Definition date:	2016-10-12
Last modified:	2017-06-23
Release date:	2017-06-28
Identifier:	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]propanoyl]amino]-5-carbamimidamido-~{N}-[(2~{S})-1-[[4-[(~{E})-[4-(hydroxymethyl)phenyl]diazenyl]phenyl]methylamino]-1-oxidanylidene-propan-2-yl]pentanamide

YE2

YE2
Name:	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-4-[[3-[2-[(~{E})-2-[3,5-bis(oxidanyl)phenyl]-1-oxidanyl-ethenyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate
Formula:	C29 H42 N7 O19 P3 S
SMILES:	CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(O)=Cc4cc(O)cc(O)c4
InChi:	InChI=1S/C29H42N7O19P3S/c1-29(2,24(42)27(43)32-4-3-19(39)31-5-6-59-20(40)9-15-7-16(37)10-17(38)8-15)12-52-58(49,50)55-57(47,48)51-11-18-23(54-56(44,45)46)22(41)28(53-18)36-14-35-21-25(30)33-13-34-26(21)36/h7-10,13-14,18,22-24,28,37-38,40-42H,3-6,11-12H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/b20-9+/t18-,22-,23-,24+,28-/m1/s1
Definition date:	2016-06-02
Last modified:	2017-06-16
Release date:	2017-06-21
Identifier:	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{R})-4-[[3-[2-[(~{E})-2-[3,5-bis(oxidanyl)phenyl]-1-oxidanyl-ethenyl]sulfanylethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphate

9TS

9TS
Name:	(2E)-pent-2-enoic acid
Formula:	C5 H8 O2
SMILES:	C(C=CCC)(O)=O
InChi:	InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3+
Definition date:	2017-06-07
Last modified:	2017-06-16
Release date:	2017-06-21
Identifier:	(2E)-pent-2-enoic acid

98H

98H
Name:	(5R,10S,13R,14R,17R)-17-((R,E)-7-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,7(4H)-dione
Formula:	C30 H46 O3
SMILES:	C[CH](CCC=C(C)CO)[CH]1CC[C]2(C)C3=C(CC[C]12C)[C]4(C)CCC(=O)C(C)(C)[CH]4CC3=O
InChi:	InChI=1S/C30H46O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,20-21,24,31H,8,10-18H2,1-7H3/b19-9+/t20-,21-,24+,28-,29-,30+/m1/s1
Definition date:	2017-04-28
Last modified:	2017-06-16
Release date:	2017-06-21
Identifier:	(5~{R},10~{S},13~{R},14~{R},17~{R})-4,4,10,13,14-pentamethyl-17-[(~{E},2~{R})-6-methyl-7-oxidanyl-hept-5-en-2-yl]-2,5,6,11,12,15,16,17-octahydro-1~{H}-cyclopenta[a]phenanthrene-3,7-dione

9H4

9H4
Name:	tert-butyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate
Formula:	C37 H50 N6 O9 S
SMILES:	c6(OC2CC3C(=O)NC4(C(NS(C1(CC1)C)(=O)=O)=O)C(C=CCCCCCC(C(N3C2)=O)NC(=O)OC(C)(C)C)C4)nc5cc(OC)ccc5nc6C
InChi:	InChI=1S/C37H50N6O9S/c1-22-31(39-28-18-24(50-6)14-15-26(28)38-22)51-25-19-29-30(44)41-37(33(46)42-53(48,49)36(5)16-17-36)20-23(37)12-10-8-7-9-11-13-27(32(45)43(29)21-25)40-34(47)52-35(2,3)4/h10,12,14-15,18,23,25,27,29H,7-9,11,13,16-17,19-21H2,1-6H3,(H,40,47)(H,41,44)(H,42,46)/b12-10-/t23-,25-,27+,29+,37-/m1/s1
Definition date:	2017-05-11
Last modified:	2017-06-16
Release date:	2017-06-21
Identifier:	tert-butyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate

9H7

9H7
Name:	tert-butyl [(2R,6S,12Z,13aS,14aR,16aS)-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxo-2-{[3-(thiophen-2-yl)quinoxalin-2-yl]oxy}-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate
Formula:	C38 H46 N6 O8 S2
SMILES:	c3(c1cccs1)c(nc2ccccc2n3)OC4CN5C(C4)C(NC6(C(C=CCCCCCC(C5=O)NC(=O)OC(C)(C)C)C6)C(NS(C7CC7)(=O)=O)=O)=O
InChi:	InChI=1S/C38H46N6O8S2/c1-37(2,3)52-36(48)41-28-15-8-6-4-5-7-12-23-21-38(23,35(47)43-54(49,50)25-17-18-25)42-32(45)29-20-24(22-44(29)34(28)46)51-33-31(30-16-11-19-53-30)39-26-13-9-10-14-27(26)40-33/h7,9-14,16,19,23-25,28-29H,4-6,8,15,17-18,20-22H2,1-3H3,(H,41,48)(H,42,45)(H,43,47)/b12-7-/t23-,24-,28+,29+,38-/m1/s1
Definition date:	2017-05-11
Last modified:	2017-06-16
Release date:	2017-06-21
Identifier:	tert-butyl [(2R,6S,12Z,13aS,14aR,16aS)-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxo-2-{[3-(thiophen-2-yl)quinoxalin-2-yl]oxy}-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate

6ZH

6ZH
Name:	[[[(~{E})-3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enyl]amino]-azanyl-methylidene]azanium
Formula:	C13 H19 N8 O3
SMILES:	NC(=[NH2+])NCC=C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
InChi:	InChI=1S/C13H18N8O3/c14-10-7-11(19-4-18-10)21(5-20-7)12-9(23)8(22)6(24-12)2-1-3-17-13(15)16/h1-2,4-6,8-9,12,22-23H,3H2,(H2,14,18,19)(H4,15,16,17)/p+1/b2-1+/t6-,8-,9-,12-/m1/s1
Definition date:	2016-07-30
Last modified:	2017-06-16
Release date:	2017-06-21
Identifier:	[[[(~{E})-3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enyl]amino]-azanyl-methylidene]azanium

YY9

YY9
Name:	3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{1-[4-(dimethylamino)but-2-enoyl]piperidin-4-yl}-7-(phenylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
Formula:	C31 H35 Cl2 N7 O4
SMILES:	COc1c(c(c(c(c1)OC)Cl)N2C(N(c4c(C2)cnc(Nc3ccccc3)n4)C5CCN(CC5)C(=O)C=[C@H]CN(C)C)=O)Cl
InChi:	InChI=1S/C31H35Cl2N7O4/c1-37(2)14-8-11-25(41)38-15-12-22(13-16-38)40-29-20(18-34-30(36-29)35-21-9-6-5-7-10-21)19-39(31(40)42)28-26(32)23(43-3)17-24(44-4)27(28)33/h5-11,17-18,22H,12-16,19H2,1-4H3,(H,34,35,36)
Definition date:	2017-02-09
Last modified:	2017-05-26
Release date:	2017-05-31
Identifier:	3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{1-[4-(dimethylamino)but-2-enoyl]piperidin-4-yl}-7-(phenylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one

8Z2

8Z2
Name:	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (~{E})-dodec-2-enethioate
Formula:	C33 H56 N7 O17 P3 S
SMILES:	CCCCCCCCCC=CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
InChi:	InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h12-13,20-22,26-28,32,43-44H,4-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b13-12+/t22-,26-,27-,28+,32-/m1/s1
Definition date:	2017-03-28
Last modified:	2017-05-26
Release date:	2017-05-31
Identifier:	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (~{E})-dodec-2-enethioate

N66

N66
Name:	~{N}-(2,6-diethylphenyl)-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
Formula:	C33 H39 N7 O2
SMILES:	CCc1cccc(CC)c1NC(=O)c2ccn3c2CCc4cnc(Nc5ccc(cc5OC)N6CCN(C)CC6)nc34
InChi:	InChI=1S/C33H39N7O2/c1-5-22-8-7-9-23(6-2)30(22)36-32(41)26-14-15-40-28(26)13-10-24-21-34-33(37-31(24)40)35-27-12-11-25(20-29(27)42-4)39-18-16-38(3)17-19-39/h7-9,11-12,14-15,20-21H,5-6,10,13,16-19H2,1-4H3,(H,36,41)(H,34,35,37)
Definition date:	2017-02-23
Last modified:	2017-05-26
Release date:	2017-05-31
Identifier:	~{N}-(2,6-diethylphenyl)-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide

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