6916249 -OEChem-10051719193D 53 57 0 1 0 0 0 0 0999 V2000 -1.0408 1.6298 -1.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9738 -1.7216 1.3652 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6716 -0.2038 -0.1729 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.9396 1.0063 0.3995 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1240 1.3448 -0.8876 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7202 0.1025 -1.2604 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0444 0.5865 1.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7499 2.2630 0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 2.6136 -0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8523 -0.2121 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0315 -0.5112 1.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2262 -1.0531 -1.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9195 3.5455 0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1025 3.8216 -0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4821 -1.1810 -0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6586 -1.2170 -0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7560 -1.2894 0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5573 0.0160 0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0644 -1.9308 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0307 -0.4266 0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8163 -0.8658 0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3064 -2.2971 -1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8366 -1.5438 0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4775 -2.4763 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3064 0.3546 -2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5106 0.2409 2.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6308 1.4486 1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2057 2.0995 1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5869 2.4372 0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2357 2.8490 -1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5364 2.4685 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7670 -0.5699 1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 -1.4857 1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3049 -2.0109 -1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5472 -0.8784 -2.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2496 3.4864 1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5876 4.3934 1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7658 4.1201 -1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5578 4.6783 -0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1994 -2.2067 -0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0798 -0.9633 -1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4589 -1.7472 1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6664 2.3189 -1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3040 0.6098 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 0.6751 -0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2393 -1.8453 -1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2343 -2.9674 0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3363 0.2696 1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7274 -0.4674 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0319 -1.1753 1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0321 -3.0365 -1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0958 -3.3493 -0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4070 -2.5437 1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 43 1 0 0 0 0 2 23 1 0 0 0 0 2 53 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 14 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 15 2 0 0 0 0 10 20 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 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 22 1 0 0 0 0 16 17 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 19 1 0 0 0 0 17 42 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 23 2 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 24 2 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 24 52 1 0 0 0 0 M END > DB00611 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IFKLAQQSCNILHL-PWRODBHTSA-N/SDF?record_type=3d > [H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1 > InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21+/m0/s1 > IFKLAQQSCNILHL-PWRODBHTSA-N > C21H29NO2 > 327.4605 > 327.219829177 > 3 > 53 > 0.9981521121321266 > 37.94629276845477 > 1 > 2 > 0 > 1 > (1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene-4,10-diol > 3.65 > 2.8903292922420443 > -3.31 > 0 > 1 > 5 > 1 > 13.729213264207594 > 9.864342496681376 > 10.70358494827157 > 43.7 > 95.921 > 2 > 1 > 1.60e-01 g/l > biotin > 0 $$$$