8969 -OEChem-10051719343D 52 56 0 1 0 0 0 0 0999 V2000 4.9055 0.1092 -1.1173 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1971 -2.5941 0.6111 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4334 -2.3042 -0.8525 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2786 2.0708 0.0548 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.1965 -1.1128 -0.3866 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 0.3638 -0.1419 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1486 1.8176 0.3753 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6847 -0.2079 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3895 0.6976 -0.5113 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2059 -0.4749 0.5137 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0287 2.6646 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5268 2.4405 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5937 0.1446 0.2770 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6387 1.5981 0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7786 0.1836 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3866 2.9416 -0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8758 0.9705 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7463 2.4454 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2098 -1.8840 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0058 0.1156 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5523 -1.1853 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3732 0.3157 0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4043 -2.2955 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2349 -0.7867 0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7558 -2.0713 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3136 -3.9624 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2490 0.3740 -1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9890 1.8036 1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5142 -0.3037 1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5686 -1.2109 -0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2316 0.7390 -1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0096 -0.5286 1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0813 3.6746 0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 2.7597 -1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5624 3.4525 0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7026 2.5401 -0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3720 -0.4240 0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6048 2.0481 0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5432 1.6286 1.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4162 2.9833 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 3.9672 -0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5603 2.9606 -0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8236 2.6935 1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6088 -1.9048 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7916 0.4937 -1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7615 1.3114 0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0332 -3.2963 -0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2902 -0.6373 0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4431 -2.9132 0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1330 -4.4145 0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5467 -4.0240 -0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3900 -4.5038 0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 45 1 0 0 0 0 2 19 1 0 0 0 0 2 26 1 0 0 0 0 3 19 2 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 5 15 1 0 0 0 0 5 21 1 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 15 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > DB01392 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BLGXFZZNTVWLAY-SCYLSFHTSA-N/SDF?record_type=3d > [H][C@@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCC3=C1NC1=CC=CC=C31)C2 > InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1 > BLGXFZZNTVWLAY-SCYLSFHTSA-N > C21H26N2O3 > 354.4427 > 354.194342708 > 3 > 52 > 0.7518072036404535 > 40.23640747423842 > 1 > 2 > 0 > 1 > methyl (1S,15R,18S,19R,20S)-18-hydroxy-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate > 2.36 > 2.0986582599999997 > -3.01 > 0 > 1 > 5 > 1 > 16.38374584338826 > 14.676982087170042 > 7.481317332411742 > 65.56 > 99.631 > 2 > 1 > 3.48e-01 g/l > tetrahydrofolic acid > 0 $$$$