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I3X

I3X
Name:	(4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-7-benzyl-4-[([1,1'-biphenyl]-4-yl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide
Formula:	C49 H57 N7 O7
SMILES:	NCCOCCNC(=O)C1NC(=O)Cc2ccccc2CNC(=O)C(Cc2ccc(cc2)c2ccccc2)NC(=O)C2(CCCN(C2)C(=O)C=CC(=O)NCC1)Cc1ccccc1
InChi:	InChI=1S/C49H57N7O7/c50-24-28-63-29-26-52-46(60)41-22-25-51-43(57)20-21-45(59)56-27-9-23-49(34-56,32-36-10-3-1-4-11-36)48(62)55-42(30-35-16-18-38(19-17-35)37-12-5-2-6-13-37)47(61)53-33-40-15-8-7-14-39(40)31-44(58)54-41/h1-8,10-21,41-42H,9,22-34,50H2,(H,51,57)(H,52,60)(H,53,61)(H,54,58)(H,55,62)/b21-20+/t41-,42-,49-/m0/s1
Definition date:	2022-01-10
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	(4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-7-benzyl-4-[([1,1'-biphenyl]-4-yl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide

I44

I44
Name:	(4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-4-[(4-benzoylphenyl)methyl]-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide
Formula:	C50 H57 N7 O8
SMILES:	O=C(c1ccccc1)c1ccc(cc1)CC1NC(=O)C2(CCCN(C2)C(=O)C=CC(=O)NCCC(NC(=O)Cc2ccccc2CNC1=O)C(=O)NCCOCCN)Cc1ccccc1
InChi:	InChI=1S/C50H57N7O8/c51-24-28-65-29-26-53-47(62)41-22-25-52-43(58)20-21-45(60)57-27-9-23-50(34-57,32-36-10-3-1-4-11-36)49(64)56-42(48(63)54-33-40-15-8-7-14-39(40)31-44(59)55-41)30-35-16-18-38(19-17-35)46(61)37-12-5-2-6-13-37/h1-8,10-21,41-42H,9,22-34,51H2,(H,52,58)(H,53,62)(H,54,63)(H,55,59)(H,56,64)/b21-20+/t41-,42-,50-/m0/s1
Definition date:	2022-01-10
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	(4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-4-[(4-benzoylphenyl)methyl]-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide

I4F

I4F
Name:	(4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-7-benzyl-4-[(furan-2-yl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide
Formula:	C41 H51 N7 O8
SMILES:	NCCOCCNC(=O)C1CCNC(=O)C=CC(=O)N2CCCC(Cc3ccccc3)(C2)C(=O)NC(Cc2ccco2)C(=O)NCc2ccccc2CC(=O)N1
InChi:	InChI=1S/C41H51N7O8/c42-17-22-55-23-19-44-38(52)33-15-18-43-35(49)13-14-37(51)48-20-7-16-41(28-48,26-29-8-2-1-3-9-29)40(54)47-34(25-32-12-6-21-56-32)39(53)45-27-31-11-5-4-10-30(31)24-36(50)46-33/h1-6,8-14,21,33-34H,7,15-20,22-28,42H2,(H,43,49)(H,44,52)(H,45,53)(H,46,50)(H,47,54)/b14-13+/t33-,34-,41-/m0/s1
Definition date:	2022-01-10
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	(4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-7-benzyl-4-[(furan-2-yl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide

I4R

I4R
Name:	3-(4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)pentanedioic acid
Formula:	C54 H63 N7 O11
SMILES:	O=C(O)CC(CC(=O)O)c1ccc(cc1)c1ccc(cc1)CC1NC(=O)C2(CCCN(C2)C(=O)C=CC(=O)NCCC(NC(=O)Cc2ccccc2CNC1=O)C(=O)NCCOCCN)Cc1ccccc1
InChi:	InChI=1S/C54H63N7O11/c55-23-27-72-28-25-57-51(69)44-21-24-56-46(62)19-20-48(64)61-26-6-22-54(35-61,33-37-7-2-1-3-8-37)53(71)60-45(52(70)58-34-42-10-5-4-9-41(42)30-47(63)59-44)29-36-11-13-38(14-12-36)39-15-17-40(18-16-39)43(31-49(65)66)32-50(67)68/h1-5,7-20,43-45H,6,21-35,55H2,(H,56,62)(H,57,69)(H,58,70)(H,59,63)(H,60,71)(H,65,66)(H,67,68)/b20-19+/t44-,45-,54-/m0/s1
Definition date:	2022-01-11
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	3-(4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)pentanedioic acid

I4V

I4V
Name:	[(4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)methyl]propanedioic acid
Formula:	C53 H61 N7 O11
SMILES:	O=C(O)C(Cc1ccc(cc1)c1ccc(cc1)CC1NC(=O)C2(CCCN(C2)C(=O)C=CC(=O)NCCC(NC(=O)Cc2ccccc2CNC1=O)C(=O)NCCOCCN)Cc1ccccc1)C(=O)O
InChi:	InChI=1S/C53H61N7O11/c54-23-27-71-28-25-56-48(64)43-21-24-55-45(61)19-20-47(63)60-26-6-22-53(34-60,32-37-7-2-1-3-8-37)52(70)59-44(49(65)57-33-41-10-5-4-9-40(41)31-46(62)58-43)30-36-13-17-39(18-14-36)38-15-11-35(12-16-38)29-42(50(66)67)51(68)69/h1-5,7-20,42-44H,6,21-34,54H2,(H,55,61)(H,56,64)(H,57,65)(H,58,62)(H,59,70)(H,66,67)(H,68,69)/b20-19+/t43-,44-,53-/m0/s1
Definition date:	2022-01-11
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	[(4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)methyl]propanedioic acid

I4Z

I4Z
Name:	3-(4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)prop-2-ynoic acid
Formula:	C52 H57 N7 O9
SMILES:	O=C(O)C#Cc1ccc(cc1)c1ccc(cc1)CC1NC(=O)C2(CCCN(C2)C(=O)C=CC(=O)NCCC(NC(=O)Cc2ccccc2CNC1=O)C(=O)NCCOCCN)Cc1ccccc1
InChi:	InChI=1S/C52H57N7O9/c53-25-29-68-30-27-55-49(65)43-23-26-54-45(60)20-21-47(62)59-28-6-24-52(35-59,33-38-7-2-1-3-8-38)51(67)58-44(50(66)56-34-42-10-5-4-9-41(42)32-46(61)57-43)31-37-13-18-40(19-14-37)39-16-11-36(12-17-39)15-22-48(63)64/h1-5,7-14,16-21,43-44H,6,23-35,53H2,(H,54,60)(H,55,65)(H,56,66)(H,57,61)(H,58,67)(H,63,64)/b21-20+/t43-,44-,52-/m0/s1
Definition date:	2022-01-11
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	3-(4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)prop-2-ynoic acid

I56

I56
Name:	4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}-2-methyl[1,1'-biphenyl]-4-carboxylic acid
Formula:	C51 H59 N7 O9
SMILES:	O=C(O)c1ccc(c(C)c1)c1ccc(cc1)CC1NC(=O)C2(CCCN(C2)C(=O)C=CC(=O)NCCC(NC(=O)Cc2ccccc2CNC1=O)C(=O)NCCOCCN)Cc1ccccc1
InChi:	InChI=1S/C51H59N7O9/c1-34-28-39(49(64)65)16-17-41(34)37-14-12-35(13-15-37)29-43-48(63)55-32-40-11-6-5-10-38(40)30-45(60)56-42(47(62)54-24-27-67-26-22-52)20-23-53-44(59)18-19-46(61)58-25-7-21-51(33-58,50(66)57-43)31-36-8-3-2-4-9-36/h2-6,8-19,28,42-43H,7,20-27,29-33,52H2,1H3,(H,53,59)(H,54,62)(H,55,63)(H,56,60)(H,57,66)(H,64,65)/b19-18+/t42-,43-,51-/m0/s1
Definition date:	2022-01-11
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}-2-methyl[1,1'-biphenyl]-4-carboxylic acid

I5J

I5J
Name:	(4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-7-benzyl-4-[(3-methylphenyl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide
Formula:	C44 H55 N7 O7
SMILES:	Cc1cccc(c1)CC1NC(=O)C2(CCCN(C2)C(=O)C=CC(=O)NCCC(NC(=O)Cc2ccccc2CNC1=O)C(=O)NCCOCCN)Cc1ccccc1
InChi:	InChI=1S/C44H55N7O7/c1-31-9-7-12-33(25-31)26-37-42(56)48-29-35-14-6-5-13-34(35)27-39(53)49-36(41(55)47-21-24-58-23-19-45)17-20-46-38(52)15-16-40(54)51-22-8-18-44(30-51,43(57)50-37)28-32-10-3-2-4-11-32/h2-7,9-16,25,36-37H,8,17-24,26-30,45H2,1H3,(H,46,52)(H,47,55)(H,48,56)(H,49,53)(H,50,57)/b16-15+/t36-,37-,44-/m0/s1
Definition date:	2022-01-11
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	(4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-7-benzyl-4-[(3-methylphenyl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide

EIB

EIB
Name:	[(3S,3aR,4R,6Z,9S,10E,11aR)-9-acetyloxy-6-(acetyloxymethyl)-3,10-dimethyl-2-oxidanylidene-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] (E)-2-methyl-4-oxidanyl-but-2-enoate
Formula:	C24 H32 O9
SMILES:	C[CH]1[CH]2[CH](CC(=CC[CH](OC(C)=O)C(=C[CH]2OC1=O)C)COC(C)=O)OC(=O)C(C)=CCO
InChi:	InChI=1S/C24H32O9/c1-13(8-9-25)23(28)32-21-11-18(12-30-16(4)26)6-7-19(31-17(5)27)14(2)10-20-22(21)15(3)24(29)33-20/h6,8,10,15,19-22,25H,7,9,11-12H2,1-5H3/b13-8+,14-10+,18-6-/t15-,19-,20+,21+,22-/m0/s1
Synonyms:	Bound form of Eupalinolide B
Definition date:	2020-07-03
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	[(3~{S},3~{a}~{R},4~{R},6~{Z},9~{S},10~{E},11~{a}~{R})-9-acetyloxy-6-(acetyloxymethyl)-3,10-dimethyl-2-oxidanylidene-3~{a},4,5,8,9,11~{a}-hexahydro-3~{H}-cyclodeca[b]furan-4-yl] (~{E})-2-methyl-4-oxidanyl-but-2-enoate

I7R

I7R
Name:	(4-{[(5S)-3-{4-[(E)-imino(4-methylpiperazin-1-yl)methyl]phenyl}-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid
Formula:	C22 H32 N6 O3
SMILES:	O=C(O)CN1CCN(CC1)CC1CC(=NO1)c1ccc(cc1)C(=N)N1CCN(C)CC1
InChi:	InChI=1S/C22H32N6O3/c1-25-6-12-28(13-7-25)22(23)18-4-2-17(3-5-18)20-14-19(31-24-20)15-26-8-10-27(11-9-26)16-21(29)30/h2-5,19,23H,6-16H2,1H3,(H,29,30)/b23-22+/t19-/m0/s1
Definition date:	2022-01-21
Last modified:	2022-08-12
Release date:	2022-08-17
Identifier:	(4-{[(5S)-3-{4-[(E)-imino(4-methylpiperazin-1-yl)methyl]phenyl}-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid

V6K

V6K
Name:	(~{E})-2-cyano-3-(4-hydroxyphenyl)-~{N}-(2-morpholin-4-ylethyl)prop-2-enamide
Formula:	C16 H19 N3 O3
SMILES:	Oc1ccc(cc1)C=C(C#N)C(=O)NCCN2CCOCC2
InChi:	InChI=1S/C16H19N3O3/c17-12-14(11-13-1-3-15(20)4-2-13)16(21)18-5-6-19-7-9-22-10-8-19/h1-4,11,20H,5-10H2,(H,18,21)/b14-11+
Definition date:	2021-04-20
Last modified:	2022-07-29
Release date:	2022-08-03
Identifier:	(~{E})-2-cyano-3-(4-hydroxyphenyl)-~{N}-(2-morpholin-4-ylethyl)prop-2-enamide

4JI

4JI
Name:	N-[2-[2-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]-4,5-dimethoxy-phenyl]ethyl]ethanamide
Formula:	C23 H27 N O6
SMILES:	COc1ccc(OC)c(C=CC(=O)c2cc(OC)c(OC)cc2CCNC(C)=O)c1
InChi:	InChI=1S/C23H27NO6/c1-15(25)24-11-10-16-13-22(29-4)23(30-5)14-19(16)20(26)8-6-17-12-18(27-2)7-9-21(17)28-3/h6-9,12-14H,10-11H2,1-5H3,(H,24,25)/b8-6+
Definition date:	2021-07-31
Last modified:	2022-07-29
Release date:	2022-08-03
Identifier:	~{N}-[2-[2-[(~{E})-3-(2,5-dimethoxyphenyl)prop-2-enoyl]-4,5-dimethoxy-phenyl]ethyl]ethanamide

V6N

V6N
Name:	(~{E})-2-cyano-3-(2~{H}-indazol-6-yl)-~{N}-(2-morpholin-4-ylethyl)prop-2-enamide
Formula:	C17 H19 N5 O2
SMILES:	O=C(NCCN1CCOCC1)C(=Cc2ccc3c[nH]nc3c2)C#N
InChi:	InChI=1S/C17H19N5O2/c18-11-15(9-13-1-2-14-12-20-21-16(14)10-13)17(23)19-3-4-22-5-7-24-8-6-22/h1-2,9-10,12H,3-8H2,(H,19,23)(H,20,21)/b15-9+
Definition date:	2021-04-20
Last modified:	2022-07-22
Release date:	2022-07-27
Identifier:	(~{E})-2-cyano-3-(2~{H}-indazol-6-yl)-~{N}-(2-morpholin-4-ylethyl)prop-2-enamide

KXX

KXX
Name:	(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,22R,26aS)-8-ethyl-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone
Formula:	C43 H69 N O12
SMILES:	OC1CCC(CC1OC)C=C(/C)C1OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(C(CC(C)CC(C)=CC(CC)C(=O)CC(O)C1C)OC)C(CC2C)OC
InChi:	InChI=1S/C43H69NO12/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)44-16-12-11-13-31(44)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(22-29)52-7/h18,20,25,27-33,35-39,45-46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35+,36-,37-,38+,39+,43+/m0/s1
Definition date:	2022-02-21
Last modified:	2022-07-22
Release date:	2022-07-27
Identifier:	(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,22R,26aS)-8-ethyl-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone

3KI

3KI
Name:	(6~{R},7~{R},9~{E})-6,7-bis(oxidanyl)hexadeca-9,15-dien-11,13-diynoic acid
Formula:	C16 H20 O4
SMILES:	O[CH](CCCCC(O)=O)[CH](O)CC=CC#CC#CC=C
InChi:	InChI=1S/C16H20O4/c1-2-3-4-5-6-7-8-11-14(17)15(18)12-9-10-13-16(19)20/h2,7-8,14-15,17-18H,1,9-13H2,(H,19,20)/b8-7+/t14-,15-/m1/s1
Definition date:	2021-07-20
Last modified:	2022-07-22
Release date:	2022-07-27
Identifier:	(6~{R},7~{R},9~{E})-6,7-bis(oxidanyl)hexadeca-9,15-dien-11,13-diynoic acid

2QI

2QI
Name:	calcitroic acid
Formula:	C23 H34 O4
SMILES:	C[CH](CC(O)=O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
InChi:	InChI=1S/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27)/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1
Synonyms:	(3~{R})-3-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[(2~{Z})-2-[(3~{S},5~{R})-2-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]butanoic acid
Definition date:	2021-06-23
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	(3~{R})-3-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[(2~{Z})-2-[(3~{S},5~{R})-2-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]butanoic acid

7SU

7SU
Name:	(E)-3-(1-(5-(2-fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)isoxazole-4-carbonyl)-3-methyl-1H-indol-4-yl)acrylic acid
Formula:	C25 H18 Cl3 F N2 O4
SMILES:	Cc1cn(C(=O)c2c(onc2c3c(Cl)cc(Cl)cc3Cl)C(C)(C)F)c4cccc(C=CC(O)=O)c14
InChi:	InChI=1S/C25H18Cl3FN2O4/c1-12-11-31(17-6-4-5-13(19(12)17)7-8-18(32)33)24(34)21-22(30-35-23(21)25(2,3)29)20-15(27)9-14(26)10-16(20)28/h4-11H,1-3H3,(H,32,33)/b8-7+
Synonyms:	(2E)-3-(1-{[5-(2-Fluoropropan-2-yl)-3-(2,4,6-trichlorophenyl)-1,2-oxazol-4-yl]carbonyl}-3-methyl-1H-indol-4-yl)prop-2-enoic acid
Definition date:	2021-08-25
Last modified:	2022-07-08
Release date:	2022-07-13
Identifier:	(~{E})-3-[1-[[5-(2-fluoranylpropan-2-yl)-3-[2,4,6-tris(chloranyl)phenyl]-1,2-oxazol-4-yl]carbonyl]-3-methyl-indol-4-yl]prop-2-enoic acid

HFJ

HFJ
Name:	2-{(2S)-1-[(4-ethoxyphenyl)methyl]-4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperazin-2-yl}ethan-1-ol
Formula:	C25 H34 N2 O3
SMILES:	c3(CN2C(CCO)CN(C[C@H]=[C@H]c1ccc(cc1)OC)CC2)ccc(cc3)OCC
InChi:	InChI=1S/C25H34N2O3/c1-3-30-25-12-8-22(9-13-25)19-27-17-16-26(20-23(27)14-18-28)15-4-5-21-6-10-24(29-2)11-7-21/h4-13,23,28H,3,14-20H2,1-2H3/b5-4+/t23-/m0/s1
Synonyms:	RG6
Definition date:	2018-06-27
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	2-{(2S)-1-[(4-ethoxyphenyl)methyl]-4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperazin-2-yl}ethan-1-ol

B6V

B6V
Name:	(2~{R},4~{S})-6-ethyl-2-[(2~{E})-2-hydroxyiminoethyl]-2,8-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one
Formula:	C21 H27 N3 O3
SMILES:	CCN1C(=O)C2=C(O[C](C)(CC=NO)C[CH]2C=C(C)C)c3ccc(C)nc13
InChi:	InChI=1S/C21H27N3O3/c1-6-24-19-16(8-7-14(4)23-19)18-17(20(24)25)15(11-13(2)3)12-21(5,27-18)9-10-22-26/h7-8,10-11,15,26H,6,9,12H2,1-5H3/b22-10+/t15-,21+/m1/s1
Definition date:	2022-03-25
Last modified:	2022-07-01
Release date:	2022-07-06
Identifier:	(2~{R},4~{S})-6-ethyl-2-[(2~{E})-2-hydroxyiminoethyl]-2,8-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one

R1L

R1L
Name:	(2E)-2-{(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
Formula:	C36 H40 F N9 O3
SMILES:	c2(cc(Oc1ccccc1)ccc2c3c7c(n(n3)C4CCCN(C4)C(C(C#N)=[C@H]C(C)(C)N5CCN(CC5)C6COC6)=O)ncnc7N)F
InChi:	InChI=1S/C36H40FN9O3/c1-36(2,45-15-13-43(14-16-45)26-21-48-22-26)18-24(19-38)35(47)44-12-6-7-25(20-44)46-34-31(33(39)40-23-41-34)32(42-46)29-11-10-28(17-30(29)37)49-27-8-4-3-5-9-27/h3-5,8-11,17-18,23,25-26H,6-7,12-16,20-22H2,1-2H3,(H2,39,40,41)/b24-18+/t25-/m1/s1
Synonyms:	Rilzabrutinib
Definition date:	2020-12-23
Last modified:	2022-06-24
Release date:	2022-06-29
Identifier:	(2E)-2-{(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile

GOR

GOR
Name:	6-nitronaphtho[1,2-e][1,3]benzodioxole-5-carboxylic acid
Formula:	C16 H9 N O6
SMILES:	OC(=O)c1cc2OCOc2c3c4ccccc4cc(c13)[N+]([O-])=O
InChi:	InChI=1S/C16H9NO6/c18-16(19)10-6-12-15(23-7-22-12)14-9-4-2-1-3-8(9)5-11(13(10)14)17(20)21/h1-6H,7H2,(H,18,19)
Definition date:	2021-06-14
Last modified:	2022-06-17
Release date:	2022-06-22
Identifier:	6-nitronaphtho[1,2-e][1,3]benzodioxole-5-carboxylic acid

1K1

1K1
Name:	[(2R)-1-[[(2R)-3-[(2S)-2,6-bis(azanyl)hexanoyl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (E)-octadec-9-enoate
Formula:	C46 H89 N2 O11 P
SMILES:	CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)COC(=O)[CH](N)CCCCN)OC(=O)CCCCCCCC=CCCCCCCCC
InChi:	InChI=1S/C46H89N2O11P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-35-45(51)59-42(39-55-44(50)34-29-27-25-23-21-19-16-14-12-10-8-6-4-2)40-58-60(53,54)57-38-41(49)37-56-46(52)43(48)33-31-32-36-47/h17-18,41-43,49H,3-16,19-40,47-48H2,1-2H3,(H,53,54)/b18-17+/t41-,42-,43+/m1/s1
Definition date:	2021-06-29
Last modified:	2022-06-17
Release date:	2022-06-22
Identifier:	[(2~{R})-1-[[(2~{R})-3-[(2~{S})-2,6-bis(azanyl)hexanoyl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (~{E})-octadec-9-enoate

HWP

HWP
Name:	[(E,2S,3R)-2-(hexadecanoylamino)-3-oxidanyl-octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
Formula:	C39 H79 N2 O6 P
SMILES:	CCCCCCCCCCCCCCCC(=O)N[CH](CO[P]([O-])(=O)OCC[N+](C)(C)C)[CH](O)C=CCCCCCCCCCCCCC
InChi:	InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+/t37-,38+/m0/s1
Synonyms:	N-Palmitoylsphingomyelin
Definition date:	2022-05-27
Last modified:	2022-06-17
Release date:	2022-06-22
Identifier:	[(~{E},2~{S},3~{R})-2-(hexadecanoylamino)-3-oxidanyl-octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

SJH

SJH
Name:	(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-(((2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-2-((S)-1-(((2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)propan-2-yl)-10-(((2S,3R,6R,E)-3-hydroxy-4-(methoxyimino)-6-methyltetrahydro-2H-pyran-2-yl)oxy)-3,5,7,9,11,13-hexamethyl-7-(((2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl)carbamoyl)oxy)-6,14-dioxooxacyclotetradecan-4-yl 3-methylbutanoate
Formula:	C56 H93 N5 O22
SMILES:	CON=C1C[CH](C)O[CH](O[CH]2[CH](C)C[C](C)(OC(=O)NCCn3c(C)ncc3[N+]([O-])=O)C(=O)[CH](C)[CH](OC(=O)CC(C)C)[CH](C)[CH](OC(=O)[CH](C)[CH](O[CH]4C[C](C)(O)[CH](O)[CH](C)O4)[CH]2C)[CH](C)CO[CH]5O[CH](C)[CH](O)[CH](OC)[CH]5OC)[CH]1O
InChi:	InChI=1S/C56H93N5O22/c1-26(2)20-39(62)79-45-31(7)44(28(4)25-75-53-48(73-16)47(72-15)41(63)34(10)78-53)81-51(67)33(9)46(80-40-23-55(13,69)50(66)35(11)77-40)30(6)43(82-52-42(64)37(59-74-17)21-29(5)76-52)27(3)22-56(14,49(65)32(45)8)83-54(68)57-18-19-60-36(12)58-24-38(60)61(70)71/h24,26-35,40-48,50,52-53,63-64,66,69H,18-23,25H2,1-17H3,(H,57,68)/b59-37+/t27-,28-,29+,30+,31-,32+,33+,34+,35-,40-,41+,42+,43-,44+,45+,46-,47+,48+,50-,52-,53+,55+,56-/m0/s1
Synonyms:	[(2~{R},3~{S},4~{R},5~{R},7~{S},9~{S},10~{S},11~{R},12~{S},13~{R})-2-[(2~{S})-1-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxypropan-2-yl]-12-[(2~{R},4~{R},5~{S},6~{S})-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-10-[(2~{S},3~{R},4~{E},6~{R})-4-methoxyimino-6-methyl-3-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7-[2-(2-methyl-5-nitro-imidazol-1-yl)ethylcarbamoyloxy]-6,14-bis(oxidanylidene)-1-oxacyclotetradec-4-yl] 3-methylbutanoate
Definition date:	2020-11-17
Last modified:	2022-06-03
Release date:	2022-06-08
Identifier:	[(2~{R},3~{S},4~{R},5~{R},7~{S},9~{S},10~{S},11~{R},12~{S},13~{R})-2-[(2~{S})-1-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxypropan-2-yl]-12-[(2~{R},4~{R},5~{S},6~{S})-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-10-[(2~{S},3~{R},4~{E},6~{R})-4-methoxyimino-6-methyl-3-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7-[2-(2-methyl-5-nitro-imidazol-1-yl)ethylcarbamoyloxy]-6,14-bis(oxidanylidene)-1-oxacyclotetradec-4-yl] 3-methylbutanoate

E2H

E2H
Name:	6-chloranyl-~{N}-(1-methylcyclopropyl)-1,1-bis(oxidanylidene)-4~{H}-thieno[3,2-e][1,2,4]thiadiazin-3-amine
Formula:	C9 H10 Cl N3 O2 S2
SMILES:	CC1(CC1)NC2=N[S](=O)(=O)c3sc(Cl)cc3N2
InChi:	InChI=1S/C9H10ClN3O2S2/c1-9(2-3-9)12-8-11-5-4-6(10)16-7(5)17(14,15)13-8/h4H,2-3H2,1H3,(H2,11,12,13)
Definition date:	2022-04-17
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	6-chloranyl-~{N}-(1-methylcyclopropyl)-1,1-bis(oxidanylidene)-4~{H}-thieno[3,2-e][1,2,4]thiadiazin-3-amine

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