smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=O)NC(=N)NC(=N)Nc1ccccc1 ZINC000008614415 553102032 /nfs/dbraw/zinc/10/20/32/553102032.db2.gz CTFXRXMMYCRIFQ-TUFLPTIASA-N 0 3 565.536 -0.036 40 0 KBABHN CSCC[C@H](N)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)[O-] ZINC000013508691 553467118 /nfs/dbraw/zinc/46/71/18/553467118.db2.gz UWTASUKCZNGRDU-DKIMLUQUSA-N 0 3 523.660 -0.868 40 0 KBABHN CO[S@](=O)(=S)CCNC(=O)[C@H](N)CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 ZINC000022051669 1066236535 /nfs/dbraw/zinc/23/65/35/1066236535.db2.gz MJTZNNRYZKZYKX-JQYSWTNLSA-N 0 3 509.720 -0.250 40 0 KBABHN CC(C)OCCCN[C@](O)(c1n[nH]cc1N)n1cc[n+]([C@@]([O-])(NCCCOC(C)C)c2n[nH]cc2N)c1 ZINC000096851615 553757470 /nfs/dbraw/zinc/75/74/70/553757470.db2.gz WQVZCZIKOWFQNA-ZRZAMGCNSA-N 0 3 521.647 -0.503 40 0 KBABHN CC(C)OCCCN[C@]([O-])(c1n[nH]cc1N)[n+]1ccn([C@](O)(NCCCOC(C)C)c2n[nH]cc2N)c1 ZINC000096851616 553757542 /nfs/dbraw/zinc/75/75/42/553757542.db2.gz WQVZCZIKOWFQNA-DHIUTWEWSA-N 0 3 521.647 -0.503 40 0 KBABHN CC(C)OCCCN[C@@]([O-])(c1n[nH]cc1N)[n+]1ccn([C@@](O)(NCCCOC(C)C)c2n[nH]cc2N)c1 ZINC000096851617 553757518 /nfs/dbraw/zinc/75/75/18/553757518.db2.gz WQVZCZIKOWFQNA-GOTSBHOMSA-N 0 3 521.647 -0.503 40 0 KBABHN CC(C)(C)CC(=O)N1CCN2C[C@H]1C(=O)NC[C@H]1O[C@@H](CC(=O)N[C@H]3C[C@@H](C2=O)N(CC2CCCCC2)C3)[C@H](O)[C@@H]1O ZINC000097976381 553969112 /nfs/dbraw/zinc/96/91/12/553969112.db2.gz RVRAMQTZSXVMBK-QEHADNFDSA-N 0 3 591.750 -0.390 40 0 KBABHN CC(C)(C)CC(=O)N1CCN2C[C@H]1C(=O)NC[C@H]1O[C@@H](CC(=O)N[C@H]3C[C@@H](C2=O)N(C2Cc4ccccc4C2)C3)[C@H](O)[C@@H]1O ZINC000097976384 553969469 /nfs/dbraw/zinc/96/94/69/553969469.db2.gz CKWRTNJXYOWOIH-WNLDSUCZSA-N 0 3 611.740 -0.802 40 0 KBABHN O=C1C[C@@H]2O[C@H](CNC(=O)[C@@H]3CN(CCN3C(=O)c3ccc(F)cc3)C(=O)[C@@H]3C[C@@H](CN3CC3CCCCC3)N1)[C@@H](O)[C@H]2O ZINC000097976401 553969437 /nfs/dbraw/zinc/96/94/37/553969437.db2.gz XGGAXEBPUIYZEB-LOVBUXKDSA-N 0 3 615.703 -0.373 40 0 KBABHN O=C1C[C@@H]2O[C@H](CNC(=O)[C@@H]3CN(CCN3S(=O)(=O)c3cccc(F)c3)C(=O)[C@@H]3C[C@@H](CN3CC3CCCCC3)N1)[C@@H](O)[C@H]2O ZINC000097976425 553969901 /nfs/dbraw/zinc/96/99/01/553969901.db2.gz KSWQMBCQLMMQND-FLUKGCOCSA-N 0 3 651.758 -0.824 40 0 KBABHN CC(C)(C)CC(=O)N1CCN2C[C@H]1C(=O)NC[C@H]1O[C@@H](CC(=O)N[C@H]3C[C@@H](C2=O)N(C2CCC(F)(F)CC2)C3)[C@H](O)[C@@H]1O ZINC000097976446 553969764 /nfs/dbraw/zinc/96/97/64/553969764.db2.gz TZEOLQQAXSYPDT-VICWBLINSA-N 0 3 613.703 -0.392 40 0 KBABHN CC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)N(CC1CCCCC1)C3)[C@H](O)[C@@H]2O ZINC000097976475 553970340 /nfs/dbraw/zinc/97/03/40/553970340.db2.gz RZGNKJTXHWPRKI-BLZXGSKESA-N 0 3 522.643 -0.905 40 0 KBABHN CC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)N(C1CCC(F)(F)CC1)C3)[C@H](O)[C@@H]2O ZINC000097976478 553970356 /nfs/dbraw/zinc/97/03/56/553970356.db2.gz AGBGEAVTJYLYGW-NYWUXBNHSA-N 0 3 544.596 -0.908 40 0 KBABHN CC(C)(C)CC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)N(C1CCC1)C3)[C@H](O)[C@@H]2O ZINC000097976498 553970625 /nfs/dbraw/zinc/97/06/25/553970625.db2.gz YUSFFLVIJDRFFH-VICWBLINSA-N 0 3 536.670 -0.517 40 0 KBABHN CC(C)(C)CC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)N(C1CCOCC1)C3)[C@H](O)[C@@H]2O ZINC000097976501 553970676 /nfs/dbraw/zinc/97/06/76/553970676.db2.gz COAIEGCYVQVKDS-KWGQPBLMSA-N 0 3 566.696 -0.890 40 0 KBABHN O=C1C[C@@H]2O[C@H](CN(C(=O)C3CCOCC3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](CN3C3CCCCC3)N1)[C@@H](O)[C@H]2O ZINC000097976525 553970720 /nfs/dbraw/zinc/97/07/20/553970720.db2.gz FQBMVOLTGGUEOX-GWJJQTSLSA-N 0 3 578.707 -0.746 40 0 KBABHN O=C1C[C@@H]2O[C@H](CN(C(=O)C3CCOCC3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](CN3CC3CCCCC3)N1)[C@@H](O)[C@H]2O ZINC000097976526 553970694 /nfs/dbraw/zinc/97/06/94/553970694.db2.gz RILUFZVHWXIWML-LOVBUXKDSA-N 0 3 592.734 -0.499 40 0 KBABHN O=C1C[C@@H]2O[C@H](CN(C(=O)C3CCOCC3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](CN3C3CCC(F)(F)CC3)N1)[C@@H](O)[C@H]2O ZINC000097976530 553970643 /nfs/dbraw/zinc/97/06/43/553970643.db2.gz ZYOHMBANUJZGFI-OZOVVKLTSA-N 0 3 614.687 -0.501 40 0 KBABHN O=C1C[C@@H]2O[C@H](CN(C(=O)C3CCOCC3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](CN3C3Cc4ccccc4C3)N1)[C@@H](O)[C@H]2O ZINC000097976532 553971063 /nfs/dbraw/zinc/97/10/63/553971063.db2.gz BVFLUOAFBSVTIB-FUUVIJHQSA-N 0 3 612.724 -0.912 40 0 KBABHN CC(C)NC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)N(C1CCCCC1)C3)[C@H](O)[C@@H]2O ZINC000097976578 553971391 /nfs/dbraw/zinc/97/13/91/553971391.db2.gz BUVAPYUYHBDEOB-NAKVCLRQSA-N 0 3 551.685 -0.582 40 0 KBABHN CC(C)NC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)N(CC1CCCCC1)C3)[C@H](O)[C@@H]2O ZINC000097976579 553971323 /nfs/dbraw/zinc/97/13/23/553971323.db2.gz XWXLSTSCJMHRBI-LOIFCEGPSA-N 0 3 565.712 -0.334 40 0 KBABHN CC(C)NC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)N(C1CCC(F)(F)CC1)C3)[C@H](O)[C@@H]2O ZINC000097976583 553971476 /nfs/dbraw/zinc/97/14/76/553971476.db2.gz OLRYEFXZJWERLZ-WXBVCODHSA-N 0 3 587.665 -0.336 40 0 KBABHN CC(C)NC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)N(C1Cc4ccccc4C1)C3)[C@H](O)[C@@H]2O ZINC000097976585 553971525 /nfs/dbraw/zinc/97/15/25/553971525.db2.gz DBDORVLEZSDPDX-FLUKGCOCSA-N 0 3 585.702 -0.747 40 0 KBABHN CC(C)(C)CC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)N(C1CCCC1)C3)[C@H](O)[C@@H]2O ZINC000097976610 553971738 /nfs/dbraw/zinc/97/17/38/553971738.db2.gz APOZNWRAAWMEAH-KWGQPBLMSA-N 0 3 550.697 -0.127 40 0 KBABHN COc1ccc(C(=O)N2C[C@H]3O[C@@H](CC(=O)N[C@H]4C[C@@H](C(=O)N5CCO[C@H](C2)C5)N(C2CCCC2)C4)[C@H](O)[C@@H]3O)cc1 ZINC000097976658 553972273 /nfs/dbraw/zinc/97/22/73/553972273.db2.gz UCOJFHKMTUMXJX-GEXLVCKNSA-N 0 3 586.686 -0.241 40 0 KBABHN COc1ccc(C(=O)N2C[C@H]3O[C@@H](CC(=O)N[C@H]4C[C@@H](C(=O)N5CCO[C@H](C2)C5)N(C2Cc5ccccc5C2)C4)[C@H](O)[C@@H]3O)cc1 ZINC000097976661 553972243 /nfs/dbraw/zinc/97/22/43/553972243.db2.gz BZNAGOFCZFJEDC-GHZNISPDSA-N 0 3 634.730 -0.016 40 0 KBABHN CC(C)NC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)N(C1CCCC1)C3)[C@H](O)[C@@H]2O ZINC000097976692 553972544 /nfs/dbraw/zinc/97/25/44/553972544.db2.gz HWNPMYWVMZJZMW-WXBVCODHSA-N 0 3 537.658 -0.972 40 0 KBABHN CO[S@](=O)(=S)CCNC(=O)[C@H](N)CCCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21 ZINC000106702999 1066238657 /nfs/dbraw/zinc/23/86/57/1066238657.db2.gz MJTZNNRYZKZYKX-OZBJSFMISA-N 0 3 509.720 -0.250 40 0 KBABHN O=C1C[C@@H]2O[C@H](CN(C(=O)c3ccc(F)cc3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](CN3C3CCOCC3)N1)[C@@H](O)[C@H]2O ZINC000108317454 571423323 /nfs/dbraw/zinc/42/33/23/571423323.db2.gz ONIYSHQRTZMMSO-GWJJQTSLSA-N 0 3 590.649 -0.874 40 0 KBABHN COc1ccc(C(=O)N2C[C@H]3O[C@@H](CC(=O)N[C@H]4C[C@@H](C(=O)N5CCO[C@H](C2)C5)N(C2CCC2)C4)[C@H](O)[C@@H]3O)cc1 ZINC000108317725 571423363 /nfs/dbraw/zinc/42/33/63/571423363.db2.gz XWXJPDKKIBVCQK-GKTPCYOCSA-N 0 3 572.659 -0.631 40 0 KBABHN CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)C)C(N)=O ZINC000150340156 571457775 /nfs/dbraw/zinc/45/77/75/571457775.db2.gz FDJOMAIZVIIHGU-XLJSZMODSA-N 0 3 812.011 -0.496 40 0 KBABHN O=C1C[C@@H]2O[C@H](CNC(=O)[C@@H]3CN(CCN3C(=O)c3ccc(F)cc3)C(=O)[C@@H]3C[C@@H](CN3C3Cc4ccccc4C3)N1)[C@@H](O)[C@H]2O ZINC000150655551 571526714 /nfs/dbraw/zinc/52/67/14/571526714.db2.gz JBWLLKRIOCZVPY-FUUVIJHQSA-N 0 3 635.693 -0.786 40 0 KBABHN O=C1C[C@@H]2O[C@H](CNC(=O)[C@@H]3CN(CCN3S(=O)(=O)c3cccc(F)c3)C(=O)[C@@H]3C[C@@H](CN3C3CCC(F)(F)CC3)N1)[C@@H](O)[C@H]2O ZINC000150655734 571526782 /nfs/dbraw/zinc/52/67/82/571526782.db2.gz HTHDANWWOPOZEU-IGCWHWMGSA-N 0 3 673.711 -0.827 40 0 KBABHN C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000195893857 1066211775 /nfs/dbraw/zinc/21/17/75/1066211775.db2.gz VULJVZXXUQIUEM-OZDPOCAXSA-N 0 3 681.791 -0.700 40 0 KBABHN C[C@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000217066692 571600496 /nfs/dbraw/zinc/60/04/96/571600496.db2.gz VULJVZXXUQIUEM-IHQSEMGTSA-N 0 3 681.791 -0.700 40 0 KBABHN O=C1C[C@@H]2O[C@H](CNC(=O)[C@@H]3CN(CCN3Cc3ccc(F)c(F)c3)C(=O)[C@@H]3C[C@@H](CN3C3CCC3)N1)[C@@H](O)[C@H]2O ZINC000225435074 571802263 /nfs/dbraw/zinc/80/22/63/571802263.db2.gz IPOKRSBJSBWRRU-NMSUKYHUSA-N 0 3 577.629 -0.902 40 0 KBABHN O=C1C[C@@H]2O[C@H](CNC(=O)[C@@H]3CN(CCN3Cc3ccc(F)c(F)c3)C(=O)[C@@H]3C[C@@H](CN3C3CCCC3)N1)[C@@H](O)[C@H]2O ZINC000225435150 571802448 /nfs/dbraw/zinc/80/24/48/571802448.db2.gz VSWDETLBCRJDOF-GBBUGFHMSA-N 0 3 591.656 -0.512 40 0 KBABHN O=C1C[C@@H]2O[C@H](CNC(=O)[C@@H]3CN(CCN3Cc3ccc(F)c(F)c3)C(=O)[C@@H]3C[C@@H](CN3C3Cc4ccccc4C3)N1)[C@@H](O)[C@H]2O ZINC000225435569 571802775 /nfs/dbraw/zinc/80/27/75/571802775.db2.gz GRPIEPDTFKTOJW-VOCBSETDSA-N 0 3 639.700 -0.287 40 0 KBABHN O=C1C[C@@H]2O[C@H](CNC(=O)[C@@H]3CN(CCN3C(=O)COc3ccccc3)C(=O)[C@@H]3C[C@@H](CN3C3CCC(F)(F)CC3)N1)[C@@H](O)[C@H]2O ZINC000225437538 571805904 /nfs/dbraw/zinc/80/59/04/571805904.db2.gz ZTXOLDWXQFVQRM-YJFHQLSCSA-N 0 3 649.692 -0.749 40 0 KBABHN O=C1C[C@@H]2O[C@H](CNC(=O)[C@@H]3CN(CCN3C(=O)COc3ccccc3)C(=O)[C@@H]3C[C@@H](CN3CC3CCCCC3)N1)[C@@H](O)[C@H]2O ZINC000225437990 571806545 /nfs/dbraw/zinc/80/65/45/571806545.db2.gz RLVTYYJKHMAFJM-DUAOJADBSA-N 0 3 627.739 -0.747 40 0 KBABHN O=C1C[C@@H]2O[C@H](CN(C(=O)C3CC3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](CN3C3CCCCC3)N1)[C@@H](O)[C@H]2O ZINC000225439442 571809013 /nfs/dbraw/zinc/80/90/13/571809013.db2.gz FHLOGLRGRYQUKU-NAKVCLRQSA-N 0 3 534.654 -0.763 40 0 KBABHN O=C1C[C@@H]2O[C@H](CN(C(=O)C3CC3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](CN3CC3CCCCC3)N1)[C@@H](O)[C@H]2O ZINC000225439504 571808983 /nfs/dbraw/zinc/80/89/83/571808983.db2.gz DOTOETFKYKEZSK-LOIFCEGPSA-N 0 3 548.681 -0.515 40 0 KBABHN O=C1C[C@@H]2O[C@H](CN(C(=O)C3CC3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](CN3C3CCC(F)(F)CC3)N1)[C@@H](O)[C@H]2O ZINC000225439709 571809108 /nfs/dbraw/zinc/80/91/08/571809108.db2.gz BLHIIHWMKMHPOQ-WXBVCODHSA-N 0 3 570.634 -0.518 40 0 KBABHN O=C1C[C@@H]2O[C@H](CN(C(=O)C3CC3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](CN3C3Cc4ccccc4C3)N1)[C@@H](O)[C@H]2O ZINC000225439830 571809570 /nfs/dbraw/zinc/80/95/70/571809570.db2.gz UOEQCUZRFCALNG-FLUKGCOCSA-N 0 3 568.671 -0.928 40 0 KBABHN O=C1C[C@@H]2O[C@H](CN(S(=O)(=O)c3cccc(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](CN3C3CCC3)N1)[C@@H](O)[C@H]2O ZINC000225441115 571811646 /nfs/dbraw/zinc/81/16/46/571811646.db2.gz UKTXSSRCZKBYNM-KYUCIXHGSA-N 0 3 596.678 -0.952 40 0 KBABHN O=C1C[C@@H]2O[C@H](CN(S(=O)(=O)c3cccc(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](CN3C3Cc4ccccc4C3)N1)[C@@H](O)[C@H]2O ZINC000225441604 571811972 /nfs/dbraw/zinc/81/19/72/571811972.db2.gz PTDVCONDLGIHCG-FMGMWZGMSA-N 0 3 658.749 -0.337 40 0 KBABHN O=C1C[C@@H]2O[C@H](CN(S(=O)(=O)c3cccc(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](CN3C3CCCC3)N1)[C@@H](O)[C@H]2O ZINC000225443325 571814327 /nfs/dbraw/zinc/81/43/27/571814327.db2.gz HBJOJBRSNWJBSG-SCXRDIECSA-N 0 3 610.705 -0.562 40 0 KBABHN O=C1C[C@@H]2O[C@H](CN(Cc3ccc(F)c(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](CN3C3CCC3)N1)[C@@H](O)[C@H]2O ZINC000225443935 1066232641 /nfs/dbraw/zinc/23/26/41/1066232641.db2.gz AVYLIWGLYYPWNK-NMZGMJFTSA-N 0 3 564.630 -0.001 40 0 KBABHN O=C1C[C@@H]2O[C@H](CN(Cc3ccc(F)c(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](CN3C3CCOCC3)N1)[C@@H](O)[C@H]2O ZINC000225444115 571814924 /nfs/dbraw/zinc/81/49/24/571814924.db2.gz PWJJJPZCMYCKKK-NRTHNPGXSA-N 0 3 594.656 -0.375 40 0 KBABHN CN1CCC(N2C[C@@H]3C[C@H]2C(=O)N2CCO[C@H](CN(Cc4ccc(F)c(F)c4)C[C@H]4O[C@@H](CC(=O)N3)[C@H](O)[C@@H]4O)C2)CC1 ZINC000225444171 571814974 /nfs/dbraw/zinc/81/49/74/571814974.db2.gz SFYPXUSCDNKLJE-QBCYUDNPSA-N 0 3 607.699 -0.460 40 0 KBABHN CC(=O)N1CCC(N2C[C@@H]3C[C@H]2C(=O)N2CCO[C@H](CN(Cc4ccc(F)c(F)c4)C[C@H]4O[C@@H](CC(=O)N3)[C@H](O)[C@@H]4O)C2)CC1 ZINC000225444227 571815593 /nfs/dbraw/zinc/81/55/93/571815593.db2.gz KLAKYPZDXNCYNN-NJYDEKLYSA-N 0 3 635.709 -0.543 40 0 KBABHN CC1=NNC(=S)NCCCN2CCN(CC2)CCCNC(=S)NN=C(C)C=NNC(=S)NCCCN2CCN(CC2)CCCNC(=S)NN=C1 ZINC000254141597 572302144 /nfs/dbraw/zinc/30/21/44/572302144.db2.gz CSPIUSACYPPDGM-UHFFFAOYSA-N 0 3 769.158 -0.625 40 0 KBABHN C[C@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000256007716 572304987 /nfs/dbraw/zinc/30/49/87/572304987.db2.gz VULJVZXXUQIUEM-ABDYMBPTSA-N 0 3 681.791 -0.700 40 0 KBABHN C[C@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000256007717 572305032 /nfs/dbraw/zinc/30/50/32/572305032.db2.gz VULJVZXXUQIUEM-NNVCNDCRSA-N 0 3 681.791 -0.700 40 0 KBABHN C[C@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)NCC(=O)N[C@H](CCCC[NH3+])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000256007718 572305039 /nfs/dbraw/zinc/30/50/39/572305039.db2.gz VULJVZXXUQIUEM-OTPDGJPLSA-N 0 3 681.791 -0.700 40 0 KBABHN C[C@]1(O)CC2(CCN(C(=O)CC[C@H](N)C(N)=O)CC2)OC[C@@H]1n1cc(Br)c(=O)[nH]c1=O ZINC000257201793 572306575 /nfs/dbraw/zinc/30/65/75/572306575.db2.gz AJBPJQJKMNLYEI-LXIYXOSZSA-N 0 3 502.366 -0.622 40 0 KBABHN CC(=O)NCCCC[C@H](N)C(=O)N1CCC2(CC1)C[C@H](n1cnc3c1nc(N)nc3N)[C@@](C)(O)CO2 ZINC000257250785 572311030 /nfs/dbraw/zinc/31/10/30/572311030.db2.gz JNZPSNUQNBSIFT-WCJKSRRJSA-N 0 3 503.608 -0.302 40 0 KBABHN CC(=O)NCCCC[C@H](N)C(=O)N1CCC2(CC1)C[C@](C)(O)[C@@H](n1cnc3c1nc(N)nc3N)CO2 ZINC000257255751 572311556 /nfs/dbraw/zinc/31/15/56/572311556.db2.gz KIRVXNGGYLAUOH-WCJKSRRJSA-N 0 3 503.608 -0.302 40 0 KBABHN CC(=O)NCCCC[C@H](N)C(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cnc3c1c(=O)n(C)c(=O)n3C)CO2 ZINC000585284868 1066202447 /nfs/dbraw/zinc/20/24/47/1066202447.db2.gz IWSJJCLQYXKDFL-HOOSLVGPSA-N 0 3 533.630 -0.859 40 0 KBABHN CC(=O)NCCCC[C@H](N)C(=O)N1CCC2(CC1)C[C@@](C)(O)[C@H](n1cnc3c1nc(N)nc3N)CO2 ZINC000585285537 1066213097 /nfs/dbraw/zinc/21/30/97/1066213097.db2.gz KIRVXNGGYLAUOH-WJONJSRFSA-N 0 3 503.608 -0.302 40 0 KBABHN Cn1c2ncn([C@@H]3COC4(CCN(C(=O)[C@@H](N)Cc5ccc(O)cc5)CC4)C[C@@]3(C)O)c2c(=O)n(C)c1=O ZINC000585286517 1066202788 /nfs/dbraw/zinc/20/27/88/1066202788.db2.gz TZYHLQWNHYKJGK-OSWQYVSFSA-N 0 3 526.594 -0.217 40 0 KBABHN Cn1c2ncn([C@H]3CC4(CCN(C(=O)[C@@H](N)Cc5ccc(O)cc5)CC4)OC[C@]3(C)O)c2c(=O)n(C)c1=O ZINC000585286518 1066203235 /nfs/dbraw/zinc/20/32/35/1066203235.db2.gz UACFNESQLNOWLG-MHPIHPPYSA-N 0 3 526.594 -0.217 40 0 KBABHN CC(=O)NCCCC[C@H](N)C(=O)N1CCC2(CC1)C[C@H](n1cnc3c1c(=O)n(C)c(=O)n3C)[C@@](C)(O)CO2 ZINC000585286808 1066210296 /nfs/dbraw/zinc/21/02/96/1066210296.db2.gz VEVHQGALDNVOJR-XFAGBWLFSA-N 0 3 533.630 -0.859 40 0 KBABHN CN[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H](OC)[C@@H]1CCC(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000585293182 1066202866 /nfs/dbraw/zinc/20/28/66/1066202866.db2.gz DFWVYFHFTQJVKU-HTUFRPJOSA-N 0 3 590.722 -0.338 40 0 KBABHN