PC-Compounds ::= { { id { id cid 83972 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 34, 34, 35, 35, 36, 36, 37, 37, 37, 38, 38, 39, 39, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46, 48, 48, 48, 49, 49, 49, 50, 50, 50, 51, 51, 51, 52, 52, 52, 53, 53, 53 }, aid2 { 16, 26, 19, 29, 18, 84, 26, 39, 29, 38, 27, 40, 21, 47, 24, 47, 30, 53, 32, 105, 36, 109, 33, 40, 47, 35, 51, 52, 17, 18, 54, 19, 28, 55, 20, 31, 23, 56, 22, 57, 58, 24, 27, 41, 33, 42, 59, 40, 43, 60, 25, 61, 33, 45, 62, 32, 63, 44, 64, 65, 66, 67, 34, 68, 34, 36, 46, 69, 70, 71, 35, 72, 73, 74, 37, 75, 38, 76, 39, 77, 78, 48, 79, 49, 80, 81, 82, 83, 85, 86, 87, 88, 89, 90, 50, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 106, 107, 108, 110, 111, 112, 113, 114, 115, 116, 117, 118 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 1, top 17, bottom 18, below 54, parity any, type tetrahedral }, tetrahedral { center 17, above 16, top 28, bottom 19, below 55, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 3, top 16, bottom 20, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 2, top 17, bottom 23, below 56, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 7, top 24, bottom 27, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 20, top 42, bottom 33, below 59, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 19, top 43, bottom 40, below 60, parity counterclockwise, type tetrahedral }, tetrahedral { center 24, above 8, top 21, bottom 25, below 61, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 24, top 45, bottom 33, below 62, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 1, top 32, bottom 4, below 63, parity counterclockwise, type tetrahedral }, tetrahedral { center 27, above 6, top 21, bottom 44, below 64, parity clockwise, type tetrahedral }, tetrahedral { center 29, above 2, top 34, bottom 5, below 68, parity counterclockwise, type tetrahedral }, tetrahedral { center 30, above 9, top 36, bottom 34, below 46, parity counterclockwise, type tetrahedral }, tetrahedral { center 32, above 10, top 26, bottom 35, below 72, parity clockwise, type tetrahedral }, tetrahedral { center 35, above 15, top 37, bottom 32, below 75, parity counterclockwise, type tetrahedral }, tetrahedral { center 36, above 11, top 38, bottom 30, below 76, parity counterclockwise, type tetrahedral }, tetrahedral { center 38, above 5, top 48, bottom 36, below 79, parity counterclockwise, type tetrahedral }, tetrahedral { center 39, above 4, top 37, bottom 49, below 80, parity clockwise, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118 }, conformers { { x { { 63301, 10, -4 }, { 80622, 10, -4 }, { 52053, 10, -4 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 35228, 10, -4 }, { 2129, 10, -3 }, { 102942, 10, -4 }, { 63301, 10, -4 }, { 115263, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 20341, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 61712, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 39554, 10, -4 }, { 2, 10, 0 }, { 92942, 10, -4 }, { 25341, 10, -4 }, { 115263, 10, -4 }, { 2866, 10, -3 }, { 42976, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 112942, 10, -4 }, { 68671, 10, -4 }, { 71962, 10, -4 }, { 77331, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 3732, 10, -3 }, { 60201, 10, -4 }, { 20891, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 49966, 10, -4 }, { 77522, 10, -4 }, { 85991, 10, -4 }, { 83722, 10, -4 }, { 89282, 10, -4 }, { 66096, 10, -4 }, { 66096, 10, -4 }, { 57328, 10, -4 }, { 54641, 10, -4 }, { 83176, 10, -4 }, { 87162, 10, -4 }, { 40611, 10, -4 }, { 111972, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 49081, 10, -4 }, { 5135, 10, -3 }, { 42881, 10, -4 }, { 56437, 10, -4 }, { 2556, 10, -3 }, { 23291, 10, -4 }, { 3176, 10, -3 }, { 57741, 10, -4 }, { 49272, 10, -4 }, { 51541, 10, -4 }, { 35568, 10, -4 }, { 34185, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 87573, 10, -4 }, { 89842, 10, -4 }, { 98312, 10, -4 }, { 118363, 10, -4 }, { 120632, 10, -4 }, { 112163, 10, -4 }, { 3176, 10, -3 }, { 23291, 10, -4 }, { 2556, 10, -3 }, { 68671, 10, -4 }, { 3715, 10, -3 }, { 45098, 10, -4 }, { 48802, 10, -4 }, { 120632, 10, -4 }, { 3422, 10, -3 }, { 31951, 10, -4 }, { 4042, 10, -3 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 }, { 112942, 10, -4 }, { 119142, 10, -4 }, { 112942, 10, -4 } }, y { { -14704, 10, -4 }, { 15296, 10, -4 }, { 9955, 10, -4 }, { -14704, 10, -4 }, { 15296, 10, -4 }, { 30296, 10, -4 }, { 40014, 10, -4 }, { 31966, 10, -4 }, { -13365, 10, -4 }, { -34704, 10, -4 }, { -4704, 10, -4 }, { 15296, 10, -4 }, { 30296, 10, -4 }, { 49704, 10, -4 }, { -44704, 10, -4 }, { -4704, 10, -4 }, { 296, 10, -4 }, { 296, 10, -4 }, { 10296, 10, -4 }, { -4704, 10, -4 }, { 30296, 10, -4 }, { 296, 10, -4 }, { 15296, 10, -4 }, { 25296, 10, -4 }, { 15296, 10, -4 }, { -19704, 10, -4 }, { 25296, 10, -4 }, { -4704, 10, -4 }, { 10296, 10, -4 }, { -4704, 10, -4 }, { 7367, 10, -4 }, { -29704, 10, -4 }, { 10296, 10, -4 }, { 296, 10, -4 }, { -34704, 10, -4 }, { 296, 10, -4 }, { -29704, 10, -4 }, { 10296, 10, -4 }, { -19704, 10, -4 }, { 25296, 10, -4 }, { 35296, 10, -4 }, { -4704, 10, -4 }, { 20296, 10, -4 }, { 17634, 10, -4 }, { 10296, 10, -4 }, { -13365, 10, -4 }, { 41044, 10, -4 }, { 15296, 10, -4 }, { -14704, 10, -4 }, { 8238, 10, -4 }, { -49704, 10, -4 }, { -49704, 10, -4 }, { -13365, 10, -4 }, { -7804, 10, -4 }, { -5904, 10, -4 }, { 7196, 10, -4 }, { -9454, 10, -4 }, { -9454, 10, -4 }, { -5904, 10, -4 }, { 9926, 10, -4 }, { 21848, 10, -4 }, { 9096, 10, -4 }, { -13504, 10, -4 }, { 20546, 10, -4 }, { -10074, 10, -4 }, { -7804, 10, -4 }, { 665, 10, -4 }, { 16496, 10, -4 }, { 2983, 10, -4 }, { 11751, 10, -4 }, { 11751, 10, -4 }, { -35904, 10, -4 }, { 1372, 10, -4 }, { -5531, 10, -4 }, { -37804, 10, -4 }, { 3396, 10, -4 }, { -28628, 10, -4 }, { -35531, 10, -4 }, { 16496, 10, -4 }, { -13504, 10, -4 }, { 29926, 10, -4 }, { 38396, 10, -4 }, { 40665, 10, -4 }, { 14339, 10, -4 }, { 665, 10, -4 }, { -7804, 10, -4 }, { -10074, 10, -4 }, { 25665, 10, -4 }, { 23396, 10, -4 }, { 14927, 10, -4 }, { 22383, 10, -4 }, { 14534, 10, -4 }, { 15665, 10, -4 }, { 7196, 10, -4 }, { 4926, 10, -4 }, { -10265, 10, -4 }, { -18734, 10, -4 }, { -16465, 10, -4 }, { 9926, 10, -4 }, { 18396, 10, -4 }, { 20665, 10, -4 }, { -9335, 10, -4 }, { -11604, 10, -4 }, { -20074, 10, -4 }, { -31604, 10, -4 }, { 6116, 10, -4 }, { 2412, 10, -4 }, { 10359, 10, -4 }, { -1604, 10, -4 }, { -44335, 10, -4 }, { -52804, 10, -4 }, { -55074, 10, -4 }, { -55074, 10, -4 }, { -52804, 10, -4 }, { -44335, 10, -4 }, { -19565, 10, -4 }, { -13365, 10, -4 }, { -7165, 10, -4 } }, style { annotation { wavy, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up }, aid1 { 16, 17, 18, 19, 21, 22, 23, 24, 25, 26, 27, 29, 30, 32, 35, 36, 38, 39 }, aid2 { 1, 28, 3, 2, 41, 42, 43, 61, 45, 1, 44, 2, 9, 10, 15, 11, 48, 49 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 13, 10, 2 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 15 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371F07E3C000000000000000000000000000001200000002448 00000000000000000000001E00000800000D7CF180070208030006000800809008000000000000 00000001080000131016008000264000072000170001CAECFCCE00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(1R,2R,5R,6S,7S,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimeth ylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R, 4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-1,5,7,9,11 ,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(1R,2R,5R,6S,7S,9R,11R,13R,14R)-8-[[(2S,3R,4S,6R)-4-(dimet hylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-2-ethyl-9-hydroxy-6-[[(2R,4R,5S,6S) -5-hydroxy-4-methoxy-4,6-dimethyl-2-oxanyl]oxy]-1,5,7,9,11,13-hexamethyl-3,15, 17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(1R,2R,5R,6S,7S,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2< I>R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2- yl]oxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12, 16-trione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(1R,2R,5R,6S,7S,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimeth ylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5- hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15,17-t rioxabicyclo[12.3.0]heptadecane-4,12,16-trione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(1R,2R,5R,6S,7S,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimeth ylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-2-ethyl-6-[(2R,4R,5S,6S)-4-methoxy- 4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-9-oxidanyl-3,15 ,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(1R,2R,5R,6S,7S,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimeth ylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R, 4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-1,5,7,9,11 ,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C38H65NO14/c1-14-25-38(10)32(52-35(44)53-38)20(4) 27(40)18(2)16-36(8,45)31(51-34-28(41)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33 (43)49-25)50-26-17-37(9,46-13)30(42)23(7)48-26/h18-26,28-32,34,41-42,45H,14-17 H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30+,31?,32-,34+,36-,37- ,38-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NKLGIWNNVDPGCA-AOTCXZJYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 41, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "759.44050575" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C38H65NO14" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "759.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1C2(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C )OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)C)OC(=O)O2)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@](C([C@H]([C @@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O[C@H]4[C@@H]([ C@H](C[C@H](O4)C)N(C)C)O)(C)O)C)C)OC(=O)O2)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 189, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "759.44050575" } }, count { heavy-atom 53, atom-chiral 18, atom-chiral-def 17, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }