{"created":1786332186289,"createdBy":"ADMIN","lastEdited":1786332186289,"lastEditedBy":"ADMIN","deprecated":false,"uuid":"11c6ee64-aefd-4439-93f6-ecae734cec4c","definitionType":"PRIMARY","definitionLevel":"COMPLETE","substanceClass":"chemical","status":"approved","version":"23","approvedBy":"FDA_SRS","approvalID":"081D12SI0Z","structure":{"id":"0670871f-f38f-437d-9f0f-5c9df96ecddc","created":1786332186301,"lastEdited":1786332186310,"deprecated":false,"digest":"3aff8152e01a591ee6a581b6ab02c892d0d3bb75","molfile":"\n  Marvin  01132100372D          \n\n 70 72  0  0  1  0            999 V2000\n   12.2561   -5.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.4696   -4.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   11.4715   -5.4118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   12.8395   -5.7402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0\n   10.8040   -4.9268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0\n   11.2165   -6.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.6364   -5.5267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   12.6259   -6.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.8040   -4.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.1366   -5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3915   -6.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.8499   -4.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.8291   -6.7506    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n   10.0896   -3.6893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   11.5185   -3.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   13.2665   -4.1464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   14.6468   -4.5162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0\n   11.6155   -7.5475    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    9.3751   -4.1018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0\n   14.8603   -3.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.2301   -5.0996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   12.1989   -8.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.6606   -3.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.3751   -4.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.2769   -3.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.9958   -7.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.9462   -4.1018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    8.6606   -2.8643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.6606   -5.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.4800   -3.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   14.4905   -2.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   16.2406   -4.0892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   16.6104   -5.4694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0\n   13.5791   -8.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.9462   -4.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.6606   -6.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   17.4073   -5.2559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0\n   16.3969   -6.2663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   13.3656   -9.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   14.3760   -8.2872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    7.2317   -5.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.9462   -6.5768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   17.6208   -4.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   17.9906   -5.8393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   16.9802   -6.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   14.9594   -8.8705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0\n    7.2317   -6.1643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    6.5172   -4.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   17.7771   -6.6362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   16.7667   -7.6466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0\n   14.7459   -9.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.7563   -8.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   17.3501   -8.2299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0\n   15.9698   -7.8601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n   15.3292  -10.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   16.3397   -9.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   18.1470   -8.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   17.1365   -9.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   16.1261  -10.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.1157  -11.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   18.3605   -7.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   16.7095  -10.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   15.6991  -11.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   16.4960  -11.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   17.0793  -12.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   17.8762  -11.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   18.4596  -12.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   16.8239   -4.6726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0\n   16.0270   -4.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   16.5532   -8.4435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0\n  1  2  2  0  0  0  0\n  1  3  1  0  0  0  0\n  3  5  1  0  0  0  0\n  3  6  1  0  0  0  0\n  4  1  1  1  0  0  0\n  4  7  1  0  0  0  0\n  4  8  1  0  0  0  0\n  5  9  1  1  0  0  0\n  5 10  1  0  0  0  0\n  6 11  1  0  0  0  0\n  7 12  1  0  0  0  0\n  8 13  1  0  0  0  0\n  9 14  1  0  0  0  0\n  9 15  2  0  0  0  0\n 10 11  1  0  0  0  0\n 12 16  2  0  0  0  0\n 12 17  1  0  0  0  0\n 13 18  1  0  0  0  0\n 19 14  1  1  0  0  0\n 17 20  1  6  0  0  0\n 17 21  1  0  0  0  0\n 18 22  1  0  0  0  0\n 19 23  1  0  0  0  0\n 19 24  1  0  0  0  0\n 20 25  1  0  0  0  0\n 21 69  1  0  0  0  0\n 22 26  1  0  0  0  0\n 23 27  1  0  0  0  0\n 23 28  2  0  0  0  0\n 24 29  1  0  0  0  0\n 25 30  1  0  0  0  0\n 25 31  2  0  0  0  0\n 69 32  2  0  0  0  0\n 69 33  1  0  0  0  0\n 26 34  1  0  0  0  0\n 27 35  1  0  0  0  0\n 29 36  1  0  0  0  0\n 33 37  1  0  0  0  0\n 33 38  1  0  0  0  0\n 33 68  1  1  0  0  0\n 34 39  2  0  0  0  0\n 34 40  1  0  0  0  0\n 35 41  1  0  0  0  0\n 36 42  1  0  0  0  0\n 37 43  1  0  0  0  0\n 37 44  1  1  0  0  0\n 38 45  1  0  0  0  0\n 40 46  1  0  0  0  0\n 41 47  1  0  0  0  0\n 41 48  2  0  0  0  0\n 45 49  2  0  0  0  0\n 45 50  1  0  0  0  0\n 46 51  1  1  0  0  0\n 46 52  1  0  0  0  0\n 50 53  1  0  0  0  0\n 50 54  1  0  0  0  0\n 51 55  1  0  0  0  0\n 52 54  1  0  0  0  0\n 52 56  2  0  0  0  0\n 53 57  1  0  0  0  0\n 53 58  1  6  0  0  0\n 55 59  2  0  0  0  0\n 55 60  1  0  0  0  0\n 57 61  1  0  0  0  0\n 59 62  1  0  0  0  0\n 60 63  2  0  0  0  0\n 62 64  2  0  0  0  0\n 63 64  1  0  0  0  0\n 64 65  1  0  0  0  0\n 65 66  1  0  0  0  0\n 66 67  1  0  0  0  0\n 50 70  1  1  0  0  0\nM  END","smiles":"CC[C@H](C)[C@@]1([H])C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CSSCCC(=O)N[C@H](Cc2ccc(cc2)OCC)C(=O)N1)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N","formula":"C43H67N11O12S2","opticalActivity":"UNSPECIFIED","atropisomerism":"No","stereoCenters":9,"definedStereo":9,"ezCenters":0,"charge":0,"mwt":994.1924,"count":1,"createdBy":"ADMIN","lastEditedBy":"ADMIN","stereochemistry":"ABSOLUTE","access":[],"references":["8b7d486e-94d9-4da9-b3e1-56d9a4a02ad0","366b655f-d1ed-46c0-9c25-92ffa4ed1cfe","43040326-7493-4ce3-8293-fb23a3d702e1"],"_inchiKey":"VWXRQYYUEIYXCZ-OBIMUBPZSA-N","_inchi":"InChI=1S/C43H67N11O12S2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)/t23-,24+,27-,28+,29-,30-,31-,35-,36-/m0/s1","hash":"VWXRQYYUEIYXCZ_OBIMUBPZSA_N"},"_name":"ATOSIBAN","_approvalIDDisplay":"081D12SI0Z","access":[],"_self":"https://gsrs.ncats.nih.gov/api/v1/substances(11c6ee64-aefd-4439-93f6-ecae734cec4c)?view=full","_moieties":{"count":1,"url":"https://gsrs.ncats.nih.gov/api/v1/substances(11c6ee64-aefd-4439-93f6-ecae734cec4c)/moieties"},"_names":{"count":24,"url":"https://gsrs.ncats.nih.gov/api/v1/substances(11c6ee64-aefd-4439-93f6-ecae734cec4c)/names"},"_codes":{"count":20,"url":"https://gsrs.ncats.nih.gov/api/v1/substances(11c6ee64-aefd-4439-93f6-ecae734cec4c)/codes"},"_properties":{"count":1,"url":"https://gsrs.ncats.nih.gov/api/v1/substances(11c6ee64-aefd-4439-93f6-ecae734cec4c)/properties"},"_relationships":{"count":4,"url":"https://gsrs.ncats.nih.gov/api/v1/substances(11c6ee64-aefd-4439-93f6-ecae734cec4c)/relationships"},"_references":{"count":28,"url":"https://gsrs.ncats.nih.gov/api/v1/substances(11c6ee64-aefd-4439-93f6-ecae734cec4c)/references"}}