Mrv1533006041517152D 65 69 0 0 1 0 999 V2000 18.8873 -18.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1596 -17.7149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.6400 -17.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7559 -18.9104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5632 -18.2940 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.1701 -16.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3711 -18.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9413 -19.0390 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.6836 -17.8201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8977 -16.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4590 -16.4772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0779 -17.7116 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.5443 -18.9348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.9448 -20.5463 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.8411 -18.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4694 -15.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6952 -18.2593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.0745 -16.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8626 -17.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3623 -19.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8846 -18.8716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0857 -17.6098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0601 -14.9192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1874 -15.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5167 -18.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7890 -16.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6709 -19.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5632 -21.2888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.7525 -20.6682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.9226 -17.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7890 -15.6487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5028 -16.8761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3414 -20.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1562 -21.8573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.7556 -21.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8839 -21.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7476 -17.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6987 -21.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5269 -20.6473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.1492 -22.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4679 -22.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6400 -21.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1528 -16.8171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1632 -18.2453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0988 -21.8435 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.5301 -21.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3781 -21.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4285 -23.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6603 -22.3251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9878 -22.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1031 -22.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4251 -23.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9307 -23.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7140 -24.3288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1318 -24.3358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9022 -23.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3898 -24.3773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7837 -24.2460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5912 -19.8297 0.0000 Co 0 3 0 0 0 0 0 0 0 0 0 0 18.9975 -23.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2310 -19.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1093 -20.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6568 -22.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6576 -16.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1067 -22.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 9 1 1 0 0 0 5 10 1 6 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 1 0 0 0 12 19 1 6 0 0 0 13 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 2 0 0 0 0 16 23 1 0 0 0 0 16 24 2 0 0 0 0 17 25 1 6 0 0 0 18 26 1 0 0 0 0 20 27 2 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 26 32 2 0 0 0 0 27 33 1 0 0 0 0 28 34 1 0 0 0 0 28 35 1 1 0 0 0 29 36 2 0 0 0 0 30 37 1 0 0 0 0 33 38 1 0 0 0 0 33 39 2 0 0 0 0 34 40 1 6 0 0 0 35 41 1 0 0 0 0 36 42 1 0 0 0 0 37 43 1 0 0 0 0 37 44 2 0 0 0 0 38 45 1 0 0 0 0 38 46 1 0 0 0 0 39 47 1 0 0 0 0 40 48 1 0 0 0 0 41 49 1 0 0 0 0 41 50 2 0 0 0 0 45 51 1 6 0 0 0 48 52 1 0 0 0 0 51 53 1 0 0 0 0 52 54 1 0 0 0 0 52 55 2 0 0 0 0 53 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 2 0 0 0 0 5 8 1 0 0 0 0 17 20 1 0 0 0 0 34 36 1 0 0 0 0 42 47 2 0 0 0 0 45 47 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 34 60 1 1 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 59 1 0 0 0 0 8 61 1 6 0 0 0 2 6 1 6 0 0 0 14 62 1 1 0 0 0 42 63 1 0 0 0 0 3 7 1 0 0 0 0 3 64 1 0 0 0 0 4 8 1 0 0 0 0 38 65 1 0 0 0 0 M CHG 1 59 1 M END > <DATABASE_ID> M2MDB004273 > <DATABASE_NAME> M2MDB > <SMILES> [H][C@]12N=C(\C(C)=C3/N=C(/C=C4\N=C(\C(\C)=C5\[C@@H](CCC(O)=O)[C@](C)(CC(N)=O)[C@@]1(C)N5[Co+])[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)C(C)(C)[C@@H]3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O > <INCHI_IDENTIFIER> InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 > <INCHI_KEY> IADMSJRJSGLGJI-OKJGWHJPSA-M > <FORMULA> C45H61CoN6O12 > <MOLECULAR_WEIGHT> 936.946 > <EXACT_MASS> 936.367392 > <JCHEM_ACCEPTOR_COUNT> 16 > <JCHEM_ATOM_COUNT> 125 > <JCHEM_AVERAGE_POLARIZABILITY> 93.16518453392953 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 1 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [(1R,2R,3R,4R,6Z,8S,13S,14S,18S,19S)-14,19-bis(carbamoylmethyl)-4,8,13,18-tetrakis(2-carboxyethyl)-3-(carboxymethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltylium > <ALOGPS_LOGP> 1.37 > <JCHEM_LOGP> -7.353123599087948 > <ALOGPS_LOGS> -4.87 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 3.7229679102696918 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.317327236921878 > <JCHEM_PKA_STRONGEST_BASIC> 8.795780319524473 > <JCHEM_POLAR_SURFACE_AREA> 313.0 > <JCHEM_REFRACTIVITY> 228.4895000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 18 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.31e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> [(1R,2R,3R,4R,6Z,8S,13S,14S,18S,19S)-14,19-bis(carbamoylmethyl)-4,8,13,18-tetrakis(2-carboxyethyl)-3-(carboxymethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltylium > <JCHEM_VEBER_RULE> 0 > <MET_ID> ECMDB23780 > <GENERIC_NAME> L-Histidyl-tRNA(His) $$$$