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OWW
OWW
Name:3-[(3~{R})-3-[aminocarbonyl(oxidanyl)amino]but-1-ynyl]-~{N}-[(3~{S})-3-phenyl-3-[4-(trifluoromethyloxy)phenyl]propyl]benzamide
Formula:C28 H26 F3 N3 O4
SMILES:C[CH](C#Cc1cccc(c1)C(=O)NCC[CH](c2ccccc2)c3ccc(OC(F)(F)F)cc3)N(O)C(N)=O
InChi:InChI=1S/C28H26F3N3O4/c1-19(34(37)27(32)36)10-11-20-6-5-9-23(18-20)26(35)33-17-16-25(21-7-3-2-4-8-21)22-12-14-24(15-13-22)38-28(29,30)31/h2-9,12-15,18-19,25,37H,16-17H2,1H3,(H2,32,36)(H,33,35)/t19-,25+/m1/s1
Definition date:2020-04-06
Last modified:2020-10-16
Release date:2020-10-21
Identifier:3-[(3~{R})-3-[aminocarbonyl(oxidanyl)amino]but-1-ynyl]-~{N}-[(3~{S})-3-phenyl-3-[4-(trifluoromethyloxy)phenyl]propyl]benzamide
QA1
QA1
Name:Danazol
Formula:C22 H27 N O2
SMILES:C21C(C(C#C)(CC1)O)(CCC3C2CCC=4C3(Cc5c(C=4)onc5)C)C
InChi:InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1
Synonyms:(1R,3aS,3bR,10aR,10bS,12aS)-1-ethynyl-10a,12a-dimethyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8 ]phenanthro[3,2-d][1,2]oxazol-1-ol
Definition date:2019-10-08
Last modified:2020-10-16
Release date:2020-10-21
Identifier:(1R,3aS,3bR,10aR,10bS,12aS)-1-ethynyl-10a,12a-dimethyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8]phenanthro[3,2-d][1,2]oxazol-1-ol
QC8
QC8
Name:(2~{S},3~{S})-2-(fluoranylmethyl)-~{N}7-methyl-~{N}5-[(1~{R},5~{S})-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
Formula:C23 H23 F N2 O4
SMILES:CNC(=O)c1cc(cc2[CH]([CH](CF)Oc12)c3ccccc3)C(=O)NC4[CH]5COC[CH]45
InChi:InChI=1S/C23H23FN2O4/c1-25-23(28)15-8-13(22(27)26-20-16-10-29-11-17(16)20)7-14-19(12-5-3-2-4-6-12)18(9-24)30-21(14)15/h2-8,16-20H,9-11H2,1H3,(H,25,28)(H,26,27)/t16-,17+,18-,19+,20+/m1/s1
Definition date:2020-06-04
Last modified:2020-10-16
Release date:2020-10-21
Identifier:(2~{S},3~{S})-2-(fluoranylmethyl)-~{N}7-methyl-~{N}5-[(1~{R},5~{S})-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
QG2
QG2
Name:(2~{S},3~{S},4~{R},5~{R},6~{S})-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-4,5-bis(oxidanyl)-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-(4-methyl-2-oxidanylidene-chromen-7-yl)oxy-4,5-bis(oxidanyl)oxane-2-carboxylic acid
Formula:C22 H27 N O19 S2
SMILES:CC1=CC(=O)Oc2cc(O[CH]3O[CH]([CH](O[CH]4O[CH](CO[S](O)(=O)=O)[CH](O)[CH](O)[CH]4N[S](O)(=O)=O)[CH](O)[CH]3O)C(O)=O)ccc12
InChi:InChI=1S/C22H27NO19S2/c1-7-4-12(24)39-10-5-8(2-3-9(7)10)38-22-17(28)16(27)18(19(42-22)20(29)30)41-21-13(23-43(31,32)33)15(26)14(25)11(40-21)6-37-44(34,35)36/h2-5,11,13-19,21-23,25-28H,6H2,1H3,(H,29,30)(H,31,32,33)(H,34,35,36)/t11-,13-,14-,15-,16-,17-,18+,19+,21-,22-/m1/s1
Definition date:2020-06-16
Last modified:2020-10-16
Release date:2020-10-21
Identifier:(2~{S},3~{S},4~{R},5~{R},6~{S})-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-4,5-bis(oxidanyl)-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-(4-methyl-2-oxidanylidene-chromen-7-yl)oxy-4,5-bis(oxidanyl)oxane-2-carboxylic acid
QR8
QR8
Name:(3~{R},4~{S},5~{R},6~{S},7~{S},9~{S},11~{R},12~{S},13~{R},14~{R})-3,5,7,9,11,13,14-heptamethyl-4,6,12-tris(oxidanyl)-1-oxacyclotetradecane-2,10-dione
Formula:C20 H36 O6
SMILES:C[CH]1C[CH](C)C(=O)[CH](C)[CH](O)[CH](C)[CH](C)OC(=O)[CH](C)[CH](O)[CH](C)[CH]1O
InChi:InChI=1S/C20H36O6/c1-9-8-10(2)17(22)13(5)19(24)14(6)20(25)26-15(7)11(3)18(23)12(4)16(9)21/h9-15,17-19,22-24H,8H2,1-7H3/t9-,10-,11-,12-,13+,14+,15+,17-,18-,19-/m0/s1
Definition date:2020-07-28
Last modified:2020-10-16
Release date:2020-10-21
Identifier:(3~{R},4~{S},5~{R},6~{S},7~{S},9~{S},11~{R},12~{S},13~{R},14~{R})-3,5,7,9,11,13,14-heptamethyl-4,6,12-tris(oxidanyl)-1-oxacyclotetradecane-2,10-dione
R1Q
R1Q
Name:vincristine
Formula:C46 H56 N4 O10
SMILES:CC[C]1(O)C[CH]2C[N](CCc3c([nH]c4ccccc34)[C](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[CH]7[C](O)([CH](OC(C)=O)[C]8(CC)C=CCN9CC[C]67[CH]89)C(=O)OC)C1
InChi:InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1
Definition date:2020-08-25
Last modified:2020-10-16
Release date:2020-10-21
R8T
R8T
Name:(3~{S},4~{S},5~{R})-4-acetamido-3-oxidanyl-5-[(1~{S},2~{R})-1,2,3-tris(oxidanyl)propyl]cyclohexane-1-carboxylic acid
Formula:C12 H21 N O7
SMILES:CC(=O)N[CH]1[CH](O)C[CH](C[CH]1[CH](O)[CH](O)CO)C(O)=O
InChi:InChI=1S/C12H21NO7/c1-5(15)13-10-7(11(18)9(17)4-14)2-6(12(19)20)3-8(10)16/h6-11,14,16-18H,2-4H2,1H3,(H,13,15)(H,19,20)/t6-,7-,8+,9-,10+,11+/m1/s1
Synonyms:isocarba-DANA
Definition date:2020-09-18
Last modified:2020-10-16
Release date:2020-10-21
Identifier:(3~{S},4~{S},5~{R})-4-acetamido-3-oxidanyl-5-[(1~{S},2~{R})-1,2,3-tris(oxidanyl)propyl]cyclohexane-1-carboxylic acid
RQ7
RQ7
Name:6-{8-[(1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydroisoquinolin-2(1H)-yl}-3-{1-[(pyridin-4-yl)methyl]-1H-pyrazol-4-yl}pyridine-2-carboxylic acid
Formula:C32 H25 N7 O3 S
SMILES:N4(c1nc(c(cc1)c2cn(nc2)Cc3ccncc3)C(=O)O)Cc5c(CC4)cccc5C(=O)Nc6nc7c(s6)cccc7
InChi:InChI=1S/C32H25N7O3S/c40-30(37-32-35-26-6-1-2-7-27(26)43-32)24-5-3-4-21-12-15-38(19-25(21)24)28-9-8-23(29(36-28)31(41)42)22-16-34-39(18-22)17-20-10-13-33-14-11-20/h1-11,13-14,16,18H,12,15,17,19H2,(H,41,42)(H,35,37,40)
Definition date:2020-02-20
Last modified:2020-10-16
Release date:2020-10-21
Identifier:6-{8-[(1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydroisoquinolin-2(1H)-yl}-3-{1-[(pyridin-4-yl)methyl]-1H-pyrazol-4-yl}pyridine-2-carboxylic acid
E5O
E5O
Name:2-bromanyl-9-ethyl-~{N},~{N},7-trimethyl-3-thia-1$l^{4},5,6$l^{4},10-tetraza-2$l^{4}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(8),4,6,9,11-pentaen-4-amine
Formula:C11 H16 Br Cu N5 S
SMILES:CCc1ncc[n+]2c1C(=[N+]3N=C(S[Cu--]23Br)N(C)C)C
InChi:InChI=1S/C11H17N5S.BrH.Cu/c1-5-9-10(13-7-6-12-9)8(2)14-15-11(17)16(3)4
Definition date:2019-10-18
Last modified:2020-10-16
Release date:2020-10-21
Identifier:2-bromanyl-9-ethyl-~{N},~{N},7-trimethyl-3-thia-1$l^{4},5,6$l^{4},10-tetraza-2$l^{4}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(8),4,6,9,11-pentaen-4-amine
EU9
EU9
Name:[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3R)-3-azanyl-4-oxidanyl-4-oxidanylidene-butyl]-[(2-nitrophenyl)methyl]sulfanium
Formula:C21 H26 N7 O7 S
SMILES:N[CH](CC[S+](C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)Cc4ccccc4[N](=O)=O)C(O)=O
InChi:InChI=1S/C21H25N7O7S/c22-12(21(31)32)5-6-36(7-11-3-1-2-4-13(11)28(33)34)8-14-16(29)17(30)20(35-14)27-10-26-15-18(23)24-9-25-19(15)27/h1-4,9-10,12,14,16-17,20,29-30H,5-8,22H2,(H2-,23,24,25,31,32)/p+1/t12-,14-,16-,17-,20-,36-/m1/s1
Definition date:2020-01-24
Last modified:2020-10-16
Release date:2020-10-21
Identifier:[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3~{R})-3-azanyl-4-oxidanyl-4-oxidanylidene-butyl]-[(2-nitrophenyl)methyl]sulfanium
I6P
I6P
Name:INOSITOL 1,2,3,4,5,6-HEXAKISPHOSPHATE
Formula:C6 H18 O24 P6
SMILES:O=P(OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O)(O)O
InChi:InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-
Synonyms:MYO-INOSITOL HEXAKISPHOSPHATE
Definition date:2010-03-31
Last modified:2020-10-14
Identifier:(1R,2S,3r,4R,5S,6s)-cyclohexane-1,2,3,4,5,6-hexayl hexakis[dihydrogen (phosphate)]
UEY
UEY
Name:7-[(1R)-1,2-diphenylethyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
Formula:C19 H17 N5
SMILES:c4cccc(CC(c2cc(nc1c2nnn1)N)c3ccccc3)c4
InChi:InChI=1S/C19H17N5/c20-17-12-16(18-19(21-17)23-24-22-18)15(14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-10,12,15H,11H2,(H3,20,21,22,23,24)/t15-/m1/s1
Definition date:2020-05-14
Last modified:2020-10-09
Release date:2020-10-14
Identifier:7-[(1R)-1,2-diphenylethyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
V9D
V9D
Name:N~1~,N~3~-dihydroxybenzene-1,3-dicarboxamide
Formula:C8 H8 N2 O4
SMILES:C(=O)(NO)c1cccc(c1)C(NO)=O
InChi:InChI=1S/C8H8N2O4/c11-7(9-13)5-2-1-3-6(4-5)8(12)10-14/h1-4,13-14H,(H,9,11)(H,10,12)
Definition date:2020-07-20
Last modified:2020-10-09
Release date:2020-10-14
Identifier:N~1~,N~3~-dihydroxybenzene-1,3-dicarboxamide
UF7
UF7
Name:7-[(1R)-1-phenyl-3-{[(1S,3S)-3-phenyl-2,3-dihydro-1H-inden-1-yl]amino}propyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
Formula:C29 H28 N6
SMILES:C3C(c1ccccc1)c2ccccc2C3NCCC(c4ccccc4)c5cc(N)nc6c5nnn6
InChi:InChI=1S/C29H28N6/c30-27-18-25(28-29(32-27)34-35-33-28)21(19-9-3-1-4-10-19)15-16-31-26-17-24(20-11-5-2-6-12-20)22-13-7-8-14-23(22)26/h1-14,18,21,24,26,31H,15-17H2,(H3,30,32,33,34,35)/t21-,24+,26+/m1/s1
Definition date:2020-05-14
Last modified:2020-10-09
Release date:2020-10-14
Identifier:7-[(1R)-1-phenyl-3-{[(1S,3S)-3-phenyl-2,3-dihydro-1H-inden-1-yl]amino}propyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
UFA
UFA
Name:7-{(1R)-1-phenyl-3-[(trans-4-phenylcyclohexyl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
Formula:C26 H30 N6
SMILES:c1ccc(cc1)C(c3cc(nc2c3nnn2)N)CCNC4CCC(CC4)c5ccccc5
InChi:InChI=1S/C26H30N6/c27-24-17-23(25-26(29-24)31-32-30-25)22(20-9-5-2-6-10-20)15-16-28-21-13-11-19(12-14-21)18-7-3-1-4-8-18/h1-10,17,19,21-22,28H,11-16H2,(H3,27,29,30,31,32)/t19-,21-,22-/m1/s1
Definition date:2020-05-14
Last modified:2020-10-09
Release date:2020-10-14
Identifier:7-{(1R)-1-phenyl-3-[(trans-4-phenylcyclohexyl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
UFD
UFD
Name:7-{(1R)-1-phenyl-3-[(4-phenylbicyclo[2.2.2]octan-1-yl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
Formula:C28 H32 N6
SMILES:c1cccc(c1)C(c3cc(nc2nnnc23)N)CCNC64CCC(CC4)(c5ccccc5)CC6
InChi:InChI=1S/C28H32N6/c29-24-19-23(25-26(31-24)33-34-32-25)22(20-7-3-1-4-8-20)11-18-30-28-15-12-27(13-16-28,14-17-28)21-9-5-2-6-10-21/h1-10,19,22,30H,11-18H2,(H3,29,31,32,33,34)/t22-,27-,28+/m1/s1
Definition date:2020-05-14
Last modified:2020-10-09
Release date:2020-10-14
Identifier:7-{(1R)-1-phenyl-3-[(4-phenylbicyclo[2.2.2]octan-1-yl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
V9Y
V9Y
Name:N~2~,N~5~-dihydroxyfuran-2,5-dicarboxamide
Formula:C6 H6 N2 O5
SMILES:C(=O)(NO)c1ccc(o1)C(=O)NO
InChi:InChI=1S/C6H6N2O5/c9-5(7-11)3-1-2-4(13-3)6(10)8-12/h1-2,11-12H,(H,7,9)(H,8,10)
Definition date:2020-07-21
Last modified:2020-10-09
Release date:2020-10-14
Identifier:N~2~,N~5~-dihydroxyfuran-2,5-dicarboxamide
U27
U27
Name:2-phenyl-N-{5-[(3R)-3-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
Formula:C24 H23 N7 O3 S2
SMILES:C5C(Oc1sc(nn1)NC(Cc2ccccc2)=O)CN(c4nnc(NC(Cc3ccccc3)=O)s4)C5
InChi:InChI=1S/C24H23N7O3S2/c32-19(13-16-7-3-1-4-8-16)25-21-27-29-23(35-21)31-12-11-18(15-31)34-24-30-28-22(36-24)26-20(33)14-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,25,27,32)(H,26,28,33)/t18-/m1/s1
Definition date:2019-10-10
Last modified:2020-10-09
Release date:2020-10-14
Identifier:2-phenyl-N-{5-[(3R)-3-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}oxy)pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
VD8
VD8
Name:3,5-di~{tert}-butylbenzenesulfonamide
Formula:C14 H23 N O2 S
SMILES:CC(C)(C)c1cc(cc(c1)[S](N)(=O)=O)C(C)(C)C
InChi:InChI=1S/C14H23NO2S/c1-13(2,3)10-7-11(14(4,5)6)9-12(8-10)18(15,16)17/h7-9H,1-6H3,(H2,15,16,17)
Definition date:2019-10-17
Last modified:2020-10-09
Release date:2020-10-14
Identifier:3,5-di~{tert}-butylbenzenesulfonamide
S7V
S7V
Name:[(2~{R})-4-(phenylmethyl)morpholin-2-yl]methanol
Formula:C12 H17 N O2
SMILES:c1(ccccc1)CN2CCOC(CO)C2
InChi:InChI=1S/C12H17NO2/c14-10-12-9-13(6-7-15-12)8-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2/t12-/m1/s1
Definition date:2020-03-05
Last modified:2020-10-09
Release date:2020-04-15
Identifier:[(2R)-4-benzylmorpholin-2-yl]methanol
LTV
LTV
Name:2-hydroxy-3-(octadecanoyloxy)propyl pentacosanoate
Formula:C46 H90 O5
SMILES:O=C(OCC(O)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCC
InChi:InChI=1S/C46H90O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-46(49)51-43-44(47)42-50-45(48)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h44,47H,3-43H2,1-2H3/t44-/m0/s1
Definition date:2019-03-13
Last modified:2020-10-09
Release date:2020-10-14
Identifier:2-hydroxy-3-(octadecanoyloxy)propyl pentacosanoate
LZW
LZW
Name:(4~{S})-4-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1~{H}-cyclopenta[c]quinoline-8-sulfonamide
Formula:C18 H18 N2 O3 S
SMILES:N[S](=O)(=O)c1ccc2N[CH](C3=C(CCC3)c2c1)c4ccc(O)cc4
InChi:InChI=1S/C18H18N2O3S/c19-24(22,23)13-8-9-17-16(10-13)14-2-1-3-15(14)18(20-17)11-4-6-12(21)7-5-11/h4-10,18,20-21H,1-3H2,(H2,19,22,23)/t18-/m0/s1
Definition date:2019-10-01
Last modified:2020-10-09
Release date:2020-10-14
Identifier:(4~{S})-4-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1~{H}-cyclopenta[c]quinoline-8-sulfonamide
M0K
M0K
Name:2-[2-(cyclopropylmethylcarbamoyl)-5-fluoranyl-phenoxy]ethanoic acid
Formula:C13 H14 F N O4
SMILES:OC(=O)COc1cc(F)ccc1C(=O)NCC2CC2
InChi:InChI=1S/C13H14FNO4/c14-9-3-4-10(11(5-9)19-7-12(16)17)13(18)15-6-8-1-2-8/h3-5,8H,1-2,6-7H2,(H,15,18)(H,16,17)
Definition date:2019-10-01
Last modified:2020-10-09
Release date:2020-10-14
Identifier:2-[2-(cyclopropylmethylcarbamoyl)-5-fluoranyl-phenoxy]ethanoic acid
M65
M65
Name:ethyl 7-imidazol-1-ylheptanoate
Formula:C12 H20 N2 O2
SMILES:CCOC(=O)CCCCCCn1ccnc1
InChi:InChI=1S/C12H20N2O2/c1-2-16-12(15)7-5-3-4-6-9-14-10-8-13-11-14/h8,10-11H,2-7,9H2,1H3
Definition date:2019-10-03
Last modified:2020-10-09
Release date:2020-10-14
Identifier:ethyl 7-imidazol-1-ylheptanoate
M8N
M8N
Name:~{N}-[[[2-methyl-4-(3-methylbutyl)phenyl]amino]methyl]hydroxylamine
Formula:C13 H22 N2 O
SMILES:CC(C)CCc1ccc(NCNO)c(C)c1
InChi:InChI=1S/C13H22N2O/c1-10(2)4-5-12-6-7-13(11(3)8-12)14-9-15-16/h6-8,10,14-16H,4-5,9H2,1-3H3
Definition date:2019-10-04
Last modified:2020-10-09
Release date:2020-10-14
Identifier:~{N}-[[[2-methyl-4-(3-methylbutyl)phenyl]amino]methyl]hydroxylamine

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