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1 1 22 20 23 30 67 1 1 23 8 22 31 68 3 1 24 21 25 32 69 1 1 25 24 33 28 34 2 1 37 35 50 39 52 2 1 38 11 36 40 89 3 1 39 37 41 53 90 1 1 40 38 54 43 91 2 1 41 10 39 48 92 3 1 28 9 25 36 38 51 1 1 31 23 45 35 10 37 1 1 46 11 43 48 41 102 1 1 1 5 255 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 11.1123 13.7667 5.3997 14.8106 4.9681 3.5422 11.0683 8.8869 10.3483 7.4237 8.8543 10.2555 14.2433 6.8997 14.5531 3.4494 2.4934 9.652 9.6673 9.374 10.9333 8.3997 8.1064 11.8439 11.8439 9.3802 10.5164 10.9007 10.327 7.8997 7.1647 12.5629 12.8328 12.0081 6.8715 10.609 5.9297 9.6673 5.9297 9.3414 6.8715 6.8997 8.3671 10.2493 6.494 8.0738 13.1985 7.1322 13.5243 4.93 11.3439 5.6418 5.1339 9.9171 8.361 7.4142 6.3997 14.1874 4.2116 9.4967 4.4492 3.4157 10.0723 15.542 15.9076 11.355 7.7832 7.6702 12.4147 8.8788 8.769 9.1718 9.7287 10.1889 11.0428 10.8439 10.1391 10.9178 10.5149 7.792 8.4823 12.0612 12.8345 12.8171 13.4405 12.6197 12.1099 11.3965 10.0963 5.3742 9.0558 6.4331 7.0074 6.3171 8.0398 6.0341 6.0781 6.9538 13.2142 12.5908 8.8559 6.6974 5.0242 4.3428 11.7644 11.7995 10.9234 5.048 5.4632 6.2355 5.5892 4.7986 10.3544 10.4258 8.981 8.3572 7.741 7.6022 6.8234 7.2262 10.7944 9.7205 3.7562 4.5469 9.0594 8.988 14.8394 14.0931 6.5897 7.5197 14.1667 3.1513 3.1277 15.5263 16.1496 2 2.415 10.0088 9.0345 16.4847 16.1344 15.3306 -4.276 -0.3315 -5.0188 0.5384 -2.6682 1.8762 4.9178 -1.7601 -0.4273 -0.4273 0.9054 -5.7814 -1.9967 -5.8848 2.2512 -1.8354 0.4977 5.9148 -2.345 -3.2868 -1.1426 -3.2868 -2.3776 -0.8819 0.0923 -4.2867 -2.8732 0.3531 -3.5899 -4.1528 -2.0843 -1.5769 0.241 1.0788 -1.1752 1.2622 -0.9145 1.5555 0.0597 2.4646 0.3205 -4.1528 2.4646 -4.7814 -2.826 1.5229 1.1718 1.2622 -1.3017 -0.9365 1.9404 -1.8721 0.6652 3.2823 3.4646 2.7678 -5.0188 1.3204 0.2787 4.1897 -1.8134 0.8842 5.0074 2.3999 3.3306 -1.8806 -3.2213 -2.8183 -0.6398 -1.1401 -4.1829 -4.8707 -0.4489 -3.3997 -3.2007 -2.3468 -4.1807 -3.7778 -2.9991 -4.7634 -4.3648 -1.9411 -2.1343 -0.3788 0.1179 0.977 1.6904 1.1806 2.003 -0.2156 3.0149 0.7589 -3.5422 -3.9407 -0.3577 -2.4102 -3.2859 -3.2419 1.7916 1.2948 0.2854 1.7042 -0.3237 -0.7374 1.4847 2.3608 2.396 -1.6936 -2.4659 -2.0507 1.086 1.1867 2.8428 3.6367 3.4684 4.0846 3.4608 3.3586 2.9558 2.177 -6.088 -6.0947 -0.142 -0.2428 4.6292 3.8353 -1.8261 -2.5982 -6.4218 -5.8848 2.7361 -2.379 -1.3054 1.7801 2.2768 0.8731 -0.1173 6.4218 5.9704 3.1039 3.9077 3.5573 6 6 5 6 3 5 5 6 3 6 6 3 19 20 21 22 23 24 25 37 38 39 40 41 27 29 66 30 31 32 34 52 36 53 54 48 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2070 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 19 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FF800000000000000000000000000000162C58B00000000000000000000000000001E00100000000FA8C18004020002C000008802255250008000002002000008810800080040120080001400000096008800031C89C09F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-2,7,18-tris(2-amino-2-oxo-ethyl)-3,13-bis(3-amino-3-oxo-propyl)-17-[3-(ethylamino)-3-oxo-propyl]-1,2,5,7,12,12,15,17-octamethyl-3,4,8,9,13,14,18,19,21,22,23,24-dodecahydrocorrin-8-yl]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-(ethylamino)-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,4,8,9,13,14,18,19,21,22,23,24-dodecahydrocorrin-8-yl]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1<I>R</I>,2<I>S</I>,3<I>S</I>,5<I>Z</I>,7<I>S</I>,8<I>S</I>,10<I>Z</I>,13<I>S</I>,15<I>Z</I>,17<I>R</I>,18<I>R</I>,19<I>R</I>)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-(ethylamino)-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,4,8,9,13,14,18,19,21,22,23,24-dodecahydrocorrin-8-yl]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-2,7,18-tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-(ethylamino)-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,4,8,9,13,14,18,19,21,22,23,24-dodecahydrocorrin-8-yl]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-2,7,18-tris(2-azanyl-2-oxidanylidene-ethyl)-3,13-bis(3-azanyl-3-oxidanylidene-propyl)-17-[3-(ethylamino)-3-oxidanylidene-propyl]-1,2,5,7,12,12,15,17-octamethyl-3,4,8,9,13,14,18,19,21,22,23,24-dodecahydrocorrin-8-yl]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-2,7,18-tris(2-amino-2-keto-ethyl)-3,13-bis(3-amino-3-keto-propyl)-17-[3-(ethylamino)-3-keto-propyl]-1,2,5,7,12,12,15,17-octamethyl-3,4,8,9,13,14,18,19,21,22,23,24-dodecahydrocorrin-8-yl]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C47H77N11O7/c1-10-54-37(65)17-18-44(6)28(19-34(51)62)42-47(9)46(8,22-36(53)64)27(13-16-33(50)61)39(58-47)24(3)41-45(7,21-35(52)63)25(11-14-31(48)59)29(55-41)20-30-43(4,5)26(12-15-32(49)60)38(56-30)23(2)40(44)57-42/h20,25-29,38-39,42,55-58H,10-19,21-22H2,1-9H3,(H2,48,59)(H2,49,60)(H2,50,61)(H2,51,62)(H2,52,63)(H2,53,64)(H,54,65)/b30-20-,40-23-,41-24-/t25-,26-,27-,28+,29?,38?,39?,42-,44-,45+,46+,47+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WNRJEFTZPRBDAI-OPSKXANGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 907.60074384 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C47H77N11O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 908.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC(=O)CCC1(C(C2C3(C(C(C(N3)C(=C4C(C(C(N4)C=C5C(C(C(N5)C(=C1N2)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC(=O)CC[C@@]\1([C@H]([C@@H]2[C@]3([C@@]([C@@H](C(N3)/C(=C\4/[C@@]([C@@H](C(N4)/C=C\5/C([C@@H](C(N5)/C(=C1\N2)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 336 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 907.60074384 65 12 9 3 3 3 0 0 1 -1