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EI7
EI7
Name:4,5,6,7-tetrahydro-[1,2]oxazolo[5,4-c]pyridin-3-one
Formula:C6 H8 N2 O2
SMILES:O=C1NOC2=C1CCNC2
InChi:InChI=1S/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)
Synonyms:gaboxadol
Definition date:2022-01-05
Last modified:2022-08-22
Release date:2022-04-13
Identifier:4,5,6,7-tetrahydro-[1,2]oxazolo[5,4-c]pyridin-3-one
EIE
EIE
Name:ethyl 8-[(azanylidene-$l^{4}-azanylidene)amino]-5-methyl-6-oxidanylidene-4~{H}-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
Formula:C15 H14 N6 O3
SMILES:CCOC(=O)c1ncn2c1CN(C)C(=O)c3cc(ccc23)N=[N+]=[N-]
InChi:InChI=1S/C15H14N6O3/c1-3-24-15(23)13-12-7-20(2)14(22)10-6-9(18-19-16)4-5-11(10)21(12)8-17-13/h4-6,8H,3,7H2,1-2H3
Definition date:2022-01-05
Last modified:2022-08-22
Release date:2022-04-13
Identifier:ethyl 8-azido-5-methyl-6-oxidanylidene-4~{H}-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
EIW
EIW
Name:(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4-[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-4-[(3~{R})-3-nonanoyloxytetradecanoyl]oxy-5-[[(3~{R})-3-octanoyloxytetradecanoyl]amino]-6-[[(2~{R},3~{S},4~{S},5~{S},6~{R})-3-oxidanyl-5-[[(3~{R})-3-oxidanylnonanoyl]amino]-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-oxan-2-yl]methoxy]-5-oxidanyl-oxane-2-carboxylic acid
Formula:C102 H186 N2 O44 P2
SMILES:CCCCCCCCCCC[CH](O)CC(=O)O[CH]1[CH](O)[CH](CO[CH]2O[CH](CO[C]3(C[CH](O[CH]4O[CH]([CH](O)CO)[CH](O)[CH](O[CH]5O[CH]([CH](O)CO)[CH](O)[CH](O)[CH]5O)[CH]4O)[CH](O)[CH](O3)[CH](O)CO)C(O)=O)[CH](O[P](O)(O)=O)[CH](OC(=O)C[CH](CCCCCCCCCCC)OC(=O)CCCCCCCC)[CH]2NC(=O)C[CH](CCCCCCCCCCC)OC(=O)CCCCCCC)O[CH](O[P](O)(O)=O)[CH]1NC(=O)C[CH](O)CCCCCC
InChi:InChI=1S/C102H186N2O44P2/c1-7-13-19-25-29-32-35-39-44-50-66(109)56-79(117)141-94-81(103-75(113)55-65(108)49-43-24-18-12-6)98(148-150(131,132)133)139-73(84(94)120)63-134-97-82(104-76(114)57-67(136-77(115)53-47-38-23-17-11-5)51-45-40-36-33-30-26-20-14-8-2)95(142-80(118)58-68(52-46-41-37-34-31-27-21-15-9-3)137-78(116)54-48-42-28-22-16-10-4)93(147-149(128,129)130)74(140-97)64-135-102(101(126)127)59-72(83(119)92(146-102)71(112)62-107)138-100-89(125)96(88(124)91(144-100)70(111)61-106)145-99-87(123)85(121)86(122)90(143-99)69(110)60-105/h65-74,81-100,105-112,119-125H,7-64H2,1-6H3,(H,103,113)(H,104,114)(H,126,127)(H2,128,129,130)(H2,131,132,133)/t65-,66-,67-,68-,69+,70+,71-,72-,73-,74-,81+,82-,83-,84-,85+,86+,87+,88-,89+,90-,91-,92-,93-,94+,95-,96+,97-,98-,99-,100-,102-/m1/s1
Definition date:2022-01-07
Last modified:2022-08-22
Release date:2022-08-24
Identifier:(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4-[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-4-[(3~{R})-3-nonanoyloxytetradecanoyl]oxy-5-[[(3~{R})-3-octanoyloxytetradecanoyl]amino]-6-[[(2~{R},3~{S},4~{S},5~{S},6~{R})-3-oxidanyl-5-[[(3~{R})-3-oxidanylnonanoyl]amino]-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-oxan-2-yl]methoxy]-5-oxidanyl-oxane-2-carboxylic acid
EJG
EJG
Name:tert-butyl N-[5-phenyl-3-(2-phenylethylcarbamoyl)thiophen-2-yl]carbamate
Formula:C24 H26 N2 O3 S
SMILES:CC(C)(C)OC(=O)Nc1sc(cc1C(=O)NCCc2ccccc2)c3ccccc3
InChi:InChI=1S/C24H26N2O3S/c1-24(2,3)29-23(28)26-22-19(16-20(30-22)18-12-8-5-9-13-18)21(27)25-15-14-17-10-6-4-7-11-17/h4-13,16H,14-15H2,1-3H3,(H,25,27)(H,26,28)
Synonyms:(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1-oxidanyl-hexane-1-sulfonic acid
Definition date:2022-01-10
Last modified:2022-08-22
Release date:2022-08-24
Identifier:~{tert}-butyl ~{N}-[5-phenyl-3-(2-phenylethylcarbamoyl)thiophen-2-yl]carbamate
EQ0
EQ0
Name:[(2~{R},3~{S},4~{R},5~{R})-5-(5-azanyl-7-oxidanyl-imidazo[4,5-b]pyridin-3-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
Formula:C11 H15 N4 O8 P
SMILES:Nc1cc(O)c2ncn([CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)c2n1
InChi:InChI=1S/C11H15N4O8P/c12-6-1-4(16)7-10(14-6)15(3-13-7)11-9(18)8(17)5(23-11)2-22-24(19,20)21/h1,3,5,8-9,11,17-18H,2H2,(H3,12,14,16)(H2,19,20,21)/t5-,8-,9-,11-/m1/s1
Definition date:2022-01-12
Last modified:2022-08-22
Release date:2022-07-20
Identifier:[(2~{R},3~{S},4~{R},5~{R})-5-(5-azanyl-7-oxidanyl-imidazo[4,5-b]pyridin-3-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
F0R
F0R
Name:1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea
Formula:C13 H14 N2 O S
SMILES:Cc1ccccc1NC(=S)NCc2occc2
InChi:InChI=1S/C13H14N2OS/c1-10-5-2-3-7-12(10)15-13(17)14-9-11-6-4-8-16-11/h2-8H,9H2,1H3,(H2,14,15,17)
Definition date:2022-01-18
Last modified:2022-08-22
Release date:2022-02-09
Identifier:1-(furan-2-ylmethyl)-3-(2-methylphenyl)thiourea
F2L
F2L
Name:~{N}-[2,6-bis(fluoranyl)phenyl]ethanamide
Formula:C8 H7 F2 N O
SMILES:CC(=O)Nc1c(F)cccc1F
InChi:InChI=1S/C8H7F2NO/c1-5(12)11-8-6(9)3-2-4-7(8)10/h2-4H,1H3,(H,11,12)
Definition date:2022-01-18
Last modified:2022-08-22
Release date:2022-02-09
Identifier:~{N}-[2,6-bis(fluoranyl)phenyl]ethanamide
F3I
F3I
Name:(mi2-acetato-O, O')-hexaaquo-dirhodium (II)
Formula:C2 H10 O8 Rh2
SMILES:CC(O[Rh+](O)(O)O)O[Rh+](O)(O)O
InChi:InChI=1S/C2H4O2.6H2O.2Rh/c1-2(3)4
Definition date:2022-01-19
Last modified:2022-08-22
Release date:2022-03-16
Identifier:tris(oxidanyl)-[1-[tris(oxidanyl)rhodiooxy]ethoxy]rhodium
F5I
F5I
Name:cis-bis(mi2-acetato-O, O')-tetraaquo-dirhodium(II)
Formula:C4 H12 O8 Rh2
SMILES:C[CH]1O[Rh+](O)(O)O[CH](C)O[Rh+](O)(O)O1
InChi:InChI=1S/2C2H4O2.4H2O.2Rh/c2*1-2(3)4
Definition date:2022-01-19
Last modified:2022-08-22
Release date:2022-03-02
Identifier:3,7-dimethyl-1,1,5,5-tetrakis(oxidanyl)-2,4,6,8-tetraoxa-1$l^{5},5$l^{5}-dirhodabicyclo[3.3.0]octane
F5T
F5T
Name:cis-bis(mi2-acetato-O, O')-(mi2-trifluoroacetato-O, O')-diaquo-dirhodium (II)
Formula:C6 H11 F3 O8 Rh2
SMILES:C[CH]1O[Rh+]2(O)O[CH](C)O[Rh+](O)(O1)O[CH](O2)C(F)(F)F
InChi:InChI=1S/C2HF3O2.2C2H4O2.2H2O.2Rh/c3-2(4,5)1(6)7
Definition date:2022-01-19
Last modified:2022-08-22
Release date:2022-03-02
Identifier:3,7-dimethyl-1,5-bis(oxidanyl)-10-(trifluoromethyl)-2,4,6,8,9,11-hexaoxa-1$l^{5},5$l^{5}-dirhodatricyclo[3.3.3.0^{1,5}]undecane
F7I
F7I
Name:~{N}-(phenylmethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide
Formula:C24 H23 N5 O3
SMILES:O=C(NCc1ccccc1)c2ccc3cc2OCCOCCNc4ccn5ncc3c5n4
InChi:InChI=1S/C24H23N5O3/c30-24(26-15-17-4-2-1-3-5-17)19-7-6-18-14-21(19)32-13-12-31-11-9-25-22-8-10-29-23(28-22)20(18)16-27-29/h1-8,10,14,16H,9,11-13,15H2,(H,25,28)(H,26,30)
Definition date:2022-01-19
Last modified:2022-08-22
Release date:2022-02-02
Identifier:~{N}-(phenylmethyl)-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide
F8I
F8I
Name:~{N}-~{tert}-butyl-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide
Formula:C21 H25 N5 O3
SMILES:CC(C)(C)NC(=O)c1ccc2cc1OCCOCCNc3ccn4ncc2c4n3
InChi:InChI=1S/C21H25N5O3/c1-21(2,3)25-20(27)15-5-4-14-12-17(15)29-11-10-28-9-7-22-18-6-8-26-19(24-18)16(14)13-23-26/h4-6,8,12-13H,7,9-11H2,1-3H3,(H,22,24)(H,25,27)
Definition date:2022-01-19
Last modified:2022-08-22
Release date:2022-02-02
Identifier:~{N}-~{tert}-butyl-7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxamide
ZBX
ZBX
Name:methyl (1R,2R,4S)-2-ethyl-7-methoxy-2,4,5-tris(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1H-tetracene-1-carboxylate
Formula:C23 H22 O8
SMILES:CC[C]1(O)C[CH](O)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3cc2[CH]1C(=O)OC
InChi:InChI=1S/C23H22O8/c1-4-23(29)9-13(24)15-11(18(23)22(28)31-3)8-12-17(20(15)26)21(27)16-10(19(12)25)6-5-7-14(16)30-2/h5-8,13,18,24,26,29H,4,9H2,1-3H3/t13-,18-,23+/m0/s1
Definition date:2012-12-17
Last modified:2022-08-19
Release date:2022-08-24
Identifier:methyl (1~{R},2~{R},4~{S})-2-ethyl-7-methoxy-2,4,5-tris(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1~{H}-tetracene-1-carboxylate
5RJ
5RJ
Name:5-methyl-3-[(2-methylphenyl)methyl]-6-[(1~{R},2~{S})-2-oxidanyl-6-oxidanylidene-cyclohexyl]carbonyl-1,2,3-benzotriazin-4-one
Formula:C23 H23 N3 O4
SMILES:Cc1ccccc1CN2N=Nc3ccc(c(C)c3C2=O)C(=O)[CH]4[CH](O)CCCC4=O
InChi:InChI=1S/C23H23N3O4/c1-13-6-3-4-7-15(13)12-26-23(30)20-14(2)16(10-11-17(20)24-25-26)22(29)21-18(27)8-5-9-19(21)28/h3-4,6-7,10-11,18,21,27H,5,8-9,12H2,1-2H3/t18-,21+/m0/s1
Definition date:2021-08-24
Last modified:2022-08-19
Release date:2022-08-24
Identifier:5-methyl-3-[(2-methylphenyl)methyl]-6-[(1~{R},2~{S})-2-oxidanyl-6-oxidanylidene-cyclohexyl]carbonyl-1,2,3-benzotriazin-4-one
I3Q
I3Q
Name:(4S,7R,11S,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-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:C34 H45 N7 O8
SMILES:NCCOCCNC(=O)C1CCNC(=O)C=CC(=O)N2CCCC(C2)C(=O)NC(Cc2ccco2)C(=O)NCc2ccccc2CC(=O)N1
InChi:InChI=1S/C34H45N7O8/c35-12-17-48-18-14-37-33(46)27-11-13-36-29(42)9-10-31(44)41-15-3-7-25(22-41)32(45)40-28(20-26-8-4-16-49-26)34(47)38-21-24-6-2-1-5-23(24)19-30(43)39-27/h1-2,4-6,8-10,16,25,27-28H,3,7,11-15,17-22,35H2,(H,36,42)(H,37,46)(H,38,47)(H,39,43)(H,40,45)/b10-9+/t25-,27+,28+/m1/s1
Synonyms:Macrocyclic Inhibitor JOMBt
Definition date:2022-01-10
Last modified:2022-08-19
Release date:2022-08-24
Identifier:(4S,7R,11S,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-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
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
I5E
I5E
Name:3-(4'-{[(4S,7S,11R,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,13,14,15,16,17,18,19,20,21,22-icosahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)propanoic acid
Formula:C52 H63 N7 O9
SMILES:O=C(O)CCc1ccc(cc1)c1ccc(cc1)CC1NC(=O)C2(CCCN(C2)C(=O)CCC(=O)NCCC(NC(=O)Cc2ccccc2CNC1=O)C(=O)NCCOCCN)Cc1ccccc1
InChi:InChI=1S/C52H63N7O9/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/h1-5,7-14,16-19,43-44H,6,15,20-35,53H2,(H,54,60)(H,55,65)(H,56,66)(H,57,61)(H,58,67)(H,63,64)/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,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,13,14,15,16,17,18,19,20,21,22-icosahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)propanoic 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
I7J
I7J
Name:propan-2-yl 4-[1-(2-fluoranyl-4-methylsulfonyl-phenyl)pyrazolo[3,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
Formula:C21 H24 F N5 O5 S
SMILES:CC(C)OC(=O)N1CCC(CC1)Oc2ncnc3n(ncc23)c4ccc(cc4F)[S](C)(=O)=O
InChi:InChI=1S/C21H24FN5O5S/c1-13(2)31-21(28)26-8-6-14(7-9-26)32-20-16-11-25-27(19(16)23-12-24-20)18-5-4-15(10-17(18)22)33(3,29)30/h4-5,10-14H,6-9H2,1-3H3
Definition date:2022-06-12
Last modified:2022-08-19
Release date:2022-08-24
Identifier:propan-2-yl 4-[1-(2-fluoranyl-4-methylsulfonyl-phenyl)pyrazolo[3,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate

224572

數據於2024-09-04公開中

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