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NQ8
NQ8
Name:(5~{S},8~{S},9~{S},10~{S},13~{S},14~{S})-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Formula:C19 H30 O
SMILES:C[C]12CCC[CH]1[CH]3CC[CH]4CC(=O)CC[C]4(C)[CH]3CC2
InChi:InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h13,15-17H,3-12H2,1-2H3/t13-,15-,16-,17-,18-,19-/m0/s1
Definition date:2019-12-11
Last modified:2020-11-13
Release date:2020-11-18
Identifier:(5~{S},8~{S},9~{S},10~{S},13~{S},14~{S})-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
TIU
TIU
Name:tricarbonodiimidic diamide
Formula:C3 H6 N4 O3
SMILES:NC(NC(=O)NC(N)=O)=O
InChi:InChI=1S/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)
Definition date:2020-06-24
Last modified:2020-11-13
Release date:2020-11-18
Identifier:tricarbonodiimidic diamide
O9W
O9W
Name:(~{E})-3-[4-chloranyl-2-[(5-methyl-1,2,3,4-tetrazol-2-yl)methyl]phenyl]-1-[(2~{R})-4-[(4-fluorophenyl)methyl]-2-methyl-piperazin-1-yl]prop-2-en-1-one
Formula:C24 H26 Cl F N6 O
SMILES:C[CH]1CN(CCN1C(=O)C=Cc2ccc(Cl)cc2Cn3nnc(C)n3)Cc4ccc(F)cc4
InChi:InChI=1S/C24H26ClFN6O/c1-17-14-30(15-19-3-8-23(26)9-4-19)11-12-31(17)24(33)10-6-20-5-7-22(25)13-21(20)16-32-28-18(2)27-29-32/h3-10,13,17H,11-12,14-16H2,1-2H3/b10-6+/t17-/m1/s1
Definition date:2020-02-25
Last modified:2020-11-13
Release date:2020-11-18
Identifier:(~{E})-3-[4-chloranyl-2-[(5-methyl-1,2,3,4-tetrazol-2-yl)methyl]phenyl]-1-[(2~{R})-4-[(4-fluorophenyl)methyl]-2-methyl-piperazin-1-yl]prop-2-en-1-one
TKY
TKY
Name:14-{[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-3,6,9,12-tetraoxatetradecan-1-yl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate
Formula:C62 H79 F2 N9 O12
SMILES:C(OCCOCCOCCOCCOCCOc4cc1c(CC(N(C(=O)C(NC(C(C)NC)=O)C(C)(C)C)C1)C(=O)NC3c2c(cccc2)CCC3)cc4)(N8CCCC(n7c(c(C(N)=O)c(c6ccc(Oc5ccc(F)cc5F)cc6)n7)N)C8)=O
InChi:InChI=1S/C62H79F2N9O12/c1-39(67-5)58(75)69-55(62(2,3)4)60(77)72-37-43-34-47(21-17-42(43)35-51(72)59(76)68-50-14-8-11-40-10-6-7-13-48(40)50)83-32-30-81-28-26-79-24-25-80-27-29-82-31-33-84-61(78)71-23-9-12-45(38-71)73-56(65)53(57(66)74)54(70-73)41-15-19-46(20-16-41)85-52-22-18-44(63)36-49(52)64/h6-7,10,13,15-22,34,36,39,45,50-51,55,67H,8-9,11-12,14,23-33,35,37-38,65H2,1-5H3,(H2,66,74)(H,68,76)(H,69,75)/t39-,45+,50+,51-,55+/m0/s1
Definition date:2020-03-24
Last modified:2020-11-13
Release date:2020-11-18
Identifier:14-{[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-3,6,9,12-tetraoxatetradecan-1-yl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate
TL7
TL7
Name:[5-({[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}methyl)pyrazin-2-yl]methyl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate
Formula:C58 H65 F2 N11 O8
SMILES:c1cccc2C(CCCc12)NC(C3Cc4c(CN3C(C(C(C)(C)C)NC(C(C)NC)=O)=O)cc(cc4)OCc9cnc(COC(N5CCCC(C5)n6c(c(c(n6)c7ccc(cc7)Oc8ccc(F)cc8F)C(N)=O)N)=O)cn9)=O
InChi:InChI=1S/C58H65F2N11O8/c1-33(63-5)54(73)67-51(58(2,3)4)56(75)70-29-37-24-43(21-17-36(37)25-47(70)55(74)66-46-14-8-11-34-10-6-7-13-44(34)46)77-31-39-27-65-40(28-64-39)32-78-57(76)69-23-9-12-41(30-69)71-52(61)49(53(62)72)50(68-71)35-15-19-42(20-16-35)79-48-22-18-38(59)26-45(48)60/h6-7,10,13,15-22,24,26-28,33,41,46-47,51,63H,8-9,11-12,14,23,25,29-32,61H2,1-5H3,(H2,62,72)(H,66,74)(H,67,73)/t33-,41+,46+,47-,51+/m0/s1
Definition date:2020-03-25
Last modified:2020-11-13
Release date:2020-11-18
Identifier:[5-({[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}methyl)pyrazin-2-yl]methyl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate
V6G
V6G
Name:3-[(1S,2S)-1-(5-[(4S)-2,2-dimethyloxan-4-yl]-2-{(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indol-1-yl)-2-methylcyclopropyl]-1,2,4-oxadiazol-5(4H)-one
Formula:C48 H48 F2 N10 O5
SMILES:c23cc(C1CCOC(C)(C)C1)ccc2n(c(c3)C(N9CCc8c(c(N4C(N(C=C4)c5c(c6c(cc5)n(C)nc6)F)=O)n(c7cc(C)c(c(c7)C)F)n8)C9C)=O)C%11(C=%10NC(=O)ON=%10)CC%11C
InChi:InChI=1S/C48H48F2N10O5/c1-25-18-32(19-26(2)40(25)49)60-42(58-16-15-57(46(58)63)37-11-10-36-33(41(37)50)24-51-55(36)7)39-28(4)56(14-12-34(39)53-60)43(61)38-21-31-20-29(30-13-17-64-47(5,6)23-30)8-9-35(31)59(38)48(22-27(48)3)44-52-45(62)65-54-44/h8-11,15-16,18-21,24,27-28,30H,12-14,17,22-23H2,1-7H3,(H,52,54,62)/t27-,28-,30-,48-/m0/s1
Definition date:2020-07-08
Last modified:2020-11-13
Release date:2020-11-18
Identifier:3-[(1S,2S)-1-(5-[(4S)-2,2-dimethyloxan-4-yl]-2-{(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indol-1-yl)-2-methylcyclopropyl]-1,2,4-oxadiazol-5(4H)-one
NZ5
NZ5
Name:(2~{R})-butane-1,2-diol
Formula:C4 H10 O2
SMILES:CC[CH](O)CO
InChi:InChI=1S/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3/t4-/m1/s1
Definition date:2020-01-13
Last modified:2020-11-13
Release date:2020-11-18
Identifier:(2~{R})-butane-1,2-diol
NZ8
NZ8
Name:1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-(5-oxidanylidene-6-pyridin-4-yl-pyrido[2,3-b][1,5]benzoxazepin-9-yl)urea
Formula:C25 H15 Cl F3 N5 O3
SMILES:FC(F)(F)c1cc(NC(=O)Nc2ccc3N(C(=O)c4cccnc4Oc3c2)c5ccncc5)ccc1Cl
InChi:InChI=1S/C25H15ClF3N5O3/c26-19-5-3-14(12-18(19)25(27,28)29)32-24(36)33-15-4-6-20-21(13-15)37-22-17(2-1-9-31-22)23(35)34(20)16-7-10-30-11-8-16/h1-13H,(H2,32,33,36)
Definition date:2020-01-13
Last modified:2020-11-13
Release date:2020-11-18
Identifier:1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-(5-oxidanylidene-6-pyridin-4-yl-pyrido[2,3-b][1,5]benzoxazepin-9-yl)urea
S1Z
S1Z
Name:(2~{R})-2-[[3-(2~{H}-indazol-5-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol
Formula:C17 H18 N6 O
SMILES:CC[CH](CO)Nc1ccc2ncc(n2n1)c3ccc4n[nH]cc4c3
InChi:InChI=1S/C17H18N6O/c1-2-13(10-24)20-16-5-6-17-18-9-15(23(17)22-16)11-3-4-14-12(7-11)8-19-21-14/h3-9,13,24H,2,10H2,1H3,(H,19,21)(H,20,22)/t13-/m1/s1
Definition date:2020-11-06
Last modified:2020-11-13
Release date:2020-11-18
Identifier:(2~{R})-2-[[3-(2~{H}-indazol-5-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol
VB3
VB3
Name:2-({[(2S)-1-cyclohexylpropan-2-yl]amino}methyl)phenol
Formula:C16 H25 N O
SMILES:CC(NCc1ccccc1O)CC2CCCCC2
InChi:InChI=1S/C16H25NO/c1-13(11-14-7-3-2-4-8-14)17-12-15-9-5-6-10-16(15)18/h5-6,9-10,13-14,17-18H,2-4,7-8,11-12H2,1H3/t13-/m0/s1
Definition date:2019-05-17
Last modified:2020-11-13
Release date:2020-11-18
Identifier:2-({[(2S)-1-cyclohexylpropan-2-yl]amino}methyl)phenol
NO4
NO4
Name:N-benzyl-2-(cyclohex-1-en-1-yl)ethan-1-amine
Formula:C15 H21 N
SMILES:c1ccc(cc1)CNCCC=2CCCCC=2
InChi:InChI=1S/C15H21N/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15/h2,5-7,9-10,16H,1,3-4,8,11-13H2
Definition date:2019-05-22
Last modified:2020-11-13
Release date:2020-11-18
Identifier:N-benzyl-2-(cyclohex-1-en-1-yl)ethan-1-amine
NO8
NO8
Name:(2~{S})-~{N}-[2-[[(2~{S})-1-[[(2~{S},3~{R})-3-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-1-[[(2~{S})-1-[(2~{S})-2-aminocarbonylpyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]-1-[(2~{S})-2-azanylpropanoyl]pyrrolidine-2-carboxamide
Formula:C33 H55 N9 O14
SMILES:C[CH](N)C(=O)N1CCC[CH]1C(=O)NCC(=O)N[CH](CO)C(=O)N[CH]([CH](C)O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2NC(C)=O)C(=O)N[CH](C)C(=O)N3CCC[CH]3C(N)=O
InChi:InChI=1S/C33H55N9O14/c1-14(34)31(53)42-10-6-8-20(42)29(51)36-11-22(46)39-18(12-43)28(50)40-23(30(52)37-15(2)32(54)41-9-5-7-19(41)27(35)49)16(3)55-33-24(38-17(4)45)26(48)25(47)21(13-44)56-33/h14-16,18-21,23-26,33,43-44,47-48H,5-13,34H2,1-4H3,(H2,35,49)(H,36,51)(H,37,52)(H,38,45)(H,39,46)(H,40,50)/t14-,15-,16+,18-,19-,20-,21+,23-,24+,25-,26+,33-/m0/s1
Definition date:2019-12-09
Last modified:2020-11-13
Release date:2020-11-18
Identifier:(2~{S})-~{N}-[2-[[(2~{S})-1-[[(2~{S},3~{R})-3-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-1-[[(2~{S})-1-[(2~{S})-2-aminocarbonylpyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]-1-[(2~{S})-2-azanylpropanoyl]pyrrolidine-2-carboxamide
QMA
QMA
Name:2-hydroxy-6-methoxynaphthalene-1-carbaldehyde
Formula:C12 H10 O3
SMILES:c1cc(O)c(C=O)c2ccc(cc12)OC
InChi:InChI=1S/C12H10O3/c1-15-9-3-4-10-8(6-9)2-5-12(14)11(10)7-13/h2-7,14H,1H3
Definition date:2019-11-19
Last modified:2020-11-13
Release date:2020-11-18
Identifier:2-hydroxy-6-methoxynaphthalene-1-carbaldehyde
ULJ
ULJ
Name:5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(2,5-dimethoxyphenyl)-1H-1,2,3-triazole-4-carboxamide
Formula:C18 H17 Br F N5 O3
SMILES:COc3ccc(OC)c(NC(=O)c2c(N)n(Cc1c(F)cc(cc1)Br)nn2)c3
InChi:InChI=1S/C18H17BrFN5O3/c1-27-12-5-6-15(28-2)14(8-12)22-18(26)16-17(21)25(24-23-16)9-10-3-4-11(19)7-13(10)20/h3-8H,9,21H2,1-2H3,(H,22,26)
Definition date:2020-05-21
Last modified:2020-11-13
Release date:2020-11-18
Identifier:5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(2,5-dimethoxyphenyl)-1H-1,2,3-triazole-4-carboxamide
VFY
VFY
Name:methyl (4~{R})-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
Formula:C16 H16 F3 N2 O4
SMILES:COC(=O)C1=C(C)NC(=C([CH]1c2ccccc2C(F)(F)F)[N+]([OH-])=O)C
InChi:InChI=1S/C16H16F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13,20,23H,1-3H3/t13-/m1/s1
Definition date:2020-08-10
Last modified:2020-11-13
Release date:2020-11-18
OJT
OJT
Name:(2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid
Formula:C36 H36 Cl2 N4 O5 S
SMILES:COc1ccccc1C[CH](Oc2ncnc3sc(c4cccc(Cl)c4)c(c5ccc(OCCN6CCN(C)CC6)c(Cl)c5C)c23)C(O)=O
InChi:InChI=1S/C36H36Cl2N4O5S/c1-22-26(11-12-28(32(22)38)46-18-17-42-15-13-41(2)14-16-42)30-31-34(47-29(36(43)44)20-23-7-4-5-10-27(23)45-3)39-21-40-35(31)48-33(30)24-8-6-9-25(37)19-24/h4-12,19,21,29H,13-18,20H2,1-3H3,(H,43,44)/t29-/m1/s1
Definition date:2020-03-17
Last modified:2020-11-13
Release date:2020-11-18
Identifier:(2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(3-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-(2-methoxyphenyl)propanoic acid
OJW
OJW
Name:(2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluoranylfuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-methylpyrazol-3-yl)methoxy]phenyl]propanoic acid
Formula:C38 H38 Cl F N6 O6 S
SMILES:CN1CCN(CCOc2ccc(c(C)c2Cl)c3c(sc4ncnc(O[CH](Cc5ccccc5OCc6ccnn6C)C(O)=O)c34)c7oc(F)cc7)CC1
InChi:InChI=1S/C38H38ClFN6O6S/c1-23-26(8-9-28(34(23)39)49-19-18-46-16-14-44(2)15-17-46)32-33-36(41-22-42-37(33)53-35(32)29-10-11-31(40)51-29)52-30(38(47)48)20-24-6-4-5-7-27(24)50-21-25-12-13-43-45(25)3/h4-13,22,30H,14-21H2,1-3H3,(H,47,48)/t30-/m1/s1
Definition date:2020-03-17
Last modified:2020-11-13
Release date:2020-11-18
Identifier:(2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluoranylfuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-methylpyrazol-3-yl)methoxy]phenyl]propanoic acid
OK2
OK2
Name:(2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(pyrazin-2-ylmethoxy)phenyl]propanoic acid
Formula:C40 H38 Cl F N6 O5 S
SMILES:CN1CCN(CCOc2ccc(c(C)c2Cl)c3c(sc4ncnc(O[CH](Cc5ccccc5OCc6cnccn6)C(O)=O)c34)c7ccc(F)cc7)CC1
InChi:InChI=1S/C40H38ClFN6O5S/c1-25-30(11-12-32(36(25)41)51-20-19-48-17-15-47(2)16-18-48)34-35-38(45-24-46-39(35)54-37(34)26-7-9-28(42)10-8-26)53-33(40(49)50)21-27-5-3-4-6-31(27)52-23-29-22-43-13-14-44-29/h3-14,22,24,33H,15-21,23H2,1-2H3,(H,49,50)/t33-/m1/s1
Definition date:2020-03-17
Last modified:2020-11-13
Release date:2020-11-18
Identifier:(2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(pyrazin-2-ylmethoxy)phenyl]propanoic acid
OK5
OK5
Name:(2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
Formula:C47 H44 Cl F N6 O6 S
SMILES:COc1ccccc1c2nccc(COc3ccccc3C[CH](Oc4ncnc5sc(c6ccc(F)cc6)c(c7ccc(OCCN8CCN(C)CC8)c(Cl)c7C)c45)C(O)=O)n2
InChi:InChI=1S/C47H44ClFN6O6S/c1-29-34(16-17-38(42(29)48)59-25-24-55-22-20-54(2)21-23-55)40-41-45(51-28-52-46(41)62-43(40)30-12-14-32(49)15-13-30)61-39(47(56)57)26-31-8-4-6-10-36(31)60-27-33-18-19-50-44(53-33)35-9-5-7-11-37(35)58-3/h4-19,28,39H,20-27H2,1-3H3,(H,56,57)/t39-/m1/s1
Definition date:2020-03-17
Last modified:2020-11-13
Release date:2020-11-18
Identifier:(2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
R6W
R6W
Name:(3~{S})-5-oxidanyl-3-[2-[[6-[[3-[(1~{S})-6-oxidanyl-3-oxidanylidene-1,2-dihydroisoindol-1-yl]-1~{H}-indol-2-yl]methylamino]hexylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one
Formula:C40 H40 N6 O4
SMILES:Oc1ccc2C(=O)N[CH](c2c1)c3c(CNCCCCCCNCc4[nH]c5ccccc5c4[CH]6NC(=O)c7ccc(O)cc67)[nH]c8ccccc38
InChi:InChI=1S/C40H40N6O4/c47-23-13-15-25-29(19-23)37(45-39(25)49)35-27-9-3-5-11-31(27)43-33(35)21-41-17-7-1-2-8-18-42-22-34-36(28-10-4-6-12-32(28)44-34)38-30-20-24(48)14-16-26(30)40(50)46-38/h3-6,9-16,19-20,37-38,41-44,47-48H,1-2,7-8,17-18,21-22H2,(H,45,49)(H,46,50)/t37-,38-/m0/s1
Definition date:2020-09-10
Last modified:2020-11-13
Release date:2020-11-18
Identifier:(3~{S})-5-oxidanyl-3-[2-[[6-[[3-[(1~{S})-6-oxidanyl-3-oxidanylidene-1,2-dihydroisoindol-1-yl]-1~{H}-indol-2-yl]methylamino]hexylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one
R7H
R7H
Name:(4~{S},5~{R},6~{R})-5-acetamido-6-[(1~{R},2~{S})-3-[[1-(2-ethoxyethyl)-1,2,3-triazol-4-yl]methylsulfanyl]-1,2-bis(oxidanyl)propyl]-4-oxidanyl-oxane-2-carboxylic acid
Formula:C18 H30 N4 O8 S
SMILES:CCOCCn1cc(CSC[CH](O)[CH](O)[CH]2O[CH](C[CH](O)[CH]2NC(C)=O)C(O)=O)nn1
InChi:InChI=1S/C18H30N4O8S/c1-3-29-5-4-22-7-11(20-21-22)8-31-9-13(25)16(26)17-15(19-10(2)23)12(24)6-14(30-17)18(27)28/h7,12-17,24-26H,3-6,8-9H2,1-2H3,(H,19,23)(H,27,28)/t12-,13+,14-,15+,16+,17+/m0/s1
Definition date:2020-09-15
Last modified:2020-11-13
Release date:2020-11-18
Identifier:(4~{S},5~{R},6~{R})-5-acetamido-6-[(1~{R},2~{S})-3-[[1-(2-ethoxyethyl)-1,2,3-triazol-4-yl]methylsulfanyl]-1,2-bis(oxidanyl)propyl]-4-oxidanyl-oxane-2-carboxylic acid
QJY
QJY
Name:(3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate
Formula:C32 H42 F2 N4 O7 S2
SMILES:C5C(OC(=O)NC(C(CN(CC(C)C)S(c1ccc2c(c1)sc(NC(C)C)n2)(=O)=O)O)Cc3cc(F)cc(c3)F)C4C(OCC4)OC5
InChi:InChI=1S/C32H42F2N4O7S2/c1-18(2)16-38(47(41,42)23-5-6-25-29(15-23)46-31(36-25)35-19(3)4)17-27(39)26(13-20-11-21(33)14-22(34)12-20)37-32(40)45-28-8-10-44-30-24(28)7-9-43-30/h5-6,11-12,14-15,18-19,24,26-28,30,39H,7-10,13,16-17H2,1-4H3,(H,35,36)(H,37,40)/t24-,26-,27+,28-,30+/m0/s1
Definition date:2019-11-06
Last modified:2020-11-13
Release date:2020-11-18
Identifier:(3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate
QK1
QK1
Name:(3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl {(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate
Formula:C32 H43 F N4 O7 S2
SMILES:CC(C)CN(CC(O)C(NC(OC1CCOC2C1CCO2)=O)Cc3ccc(cc3)F)S(c4cc5c(cc4)nc(s5)NC(C)C)(=O)=O
InChi:InChI=1S/C32H43FN4O7S2/c1-19(2)17-37(46(40,41)23-9-10-25-29(16-23)45-31(35-25)34-20(3)4)18-27(38)26(15-21-5-7-22(33)8-6-21)36-32(39)44-28-12-14-43-30-24(28)11-13-42-30/h5-10,16,19-20,24,26-28,30,38H,11-15,17-18H2,1-4H3,(H,34,35)(H,36,39)/t24-,26-,27+,28-,30+/m0/s1
Definition date:2019-11-06
Last modified:2020-11-13
Release date:2020-11-18
Identifier:(3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl {(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzothiazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate
QKQ
QKQ
Name:~{N}-(3-imidazol-1-ylpropyl)-8-(4-methoxyphenyl)-1,6-naphthyridine-2-carboxamide
Formula:C22 H21 N5 O2
SMILES:COc1ccc(cc1)c2cncc3ccc(nc23)C(=O)NCCCn4ccnc4
InChi:InChI=1S/C22H21N5O2/c1-29-18-6-3-16(4-7-18)19-14-24-13-17-5-8-20(26-21(17)19)22(28)25-9-2-11-27-12-10-23-15-27/h3-8,10,12-15H,2,9,11H2,1H3,(H,25,28)
Definition date:2020-06-22
Last modified:2020-11-13
Release date:2020-11-18
Identifier:~{N}-(3-imidazol-1-ylpropyl)-8-(4-methoxyphenyl)-1,6-naphthyridine-2-carboxamide
GMX
GMX
Name:2-amino-9-(6-deoxy-5-O-phosphono-beta-D-allofuranosyl)-3,9-dihydro-6H-purin-6-one
Formula:C11 H16 N5 O8 P
SMILES:OP(OC(C1C(C(C(O1)n2c3c(nc2)C(N=C(N)N3)=O)O)O)C)(=O)O
InChi:InChI=1S/C11H16N5O8P/c1-3(24-25(20,21)22)7-5(17)6(18)10(23-7)16-2-13-4-8(16)14-11(12)15-9(4)19/h2-3,5-7,10,17-18H,1H3,(H2,20,21,22)(H3,12,14,15,19)/t3-,5+,6-,7-,10-/m1/s1
Definition date:2020-01-06
Last modified:2020-11-13
Release date:2020-11-18
Identifier:2-amino-9-(6-deoxy-5-O-phosphono-beta-D-allofuranosyl)-3,9-dihydro-6H-purin-6-one

245011

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