smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Nc1c[nH]c(=O)[nH]c1=O)c1ccc2c(c1)C(=O)N(c1ccc(C(=O)NC3C=NC(=O)NC3=O)cc1)C2=O ZINC000002924913 552222558 /nfs/dbraw/zinc/22/25/58/552222558.db2.gz DMBKGOQZSZVXFK-UHFFFAOYSA-N 0 1 529.425 -0.255 50 0 KBAAMN O=C(Nc1c[nH]c(=O)[nH]c1=O)c1ccc2c(c1)C(=O)N(c1cccc(C(=O)NC3C=NC(=O)NC3=O)c1)C2=O ZINC000003143008 552295425 /nfs/dbraw/zinc/29/54/25/552295425.db2.gz REIZYGOELSGEIG-UHFFFAOYSA-N 0 1 529.425 -0.255 50 0 KBAAMN CN(C)S(=O)(=O)c1ccc(-c2cc3c(c4c2CC[N@@H+](C)C4)=NC(=O)C=3NO[C@@H](CCO)C(=O)[O-])cc1 ZINC000004394349 552458823 /nfs/dbraw/zinc/45/88/23/552458823.db2.gz CFJRSKULEDUDKL-FQEVSTJZSA-N 0 1 516.576 -0.783 50 0 investigational KBAAMN COc1cc(C(=O)OCCn2c(=O)c3c(nc(N4CCN(CCCO)CC4)n3C)n(C)c2=O)cc(OC)c1OC ZINC000008426077 553017480 /nfs/dbraw/zinc/01/74/80/553017480.db2.gz ZFACIJIDKWTGMF-UHFFFAOYSA-N 0 1 560.608 -0.179 50 0 KBAAMN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O ZINC000014975455 553522921 /nfs/dbraw/zinc/52/29/21/553522921.db2.gz YPERDMXQKOFCQT-JMBSJVKXSA-N 0 1 568.675 -0.373 50 0 KBAAMN CCOC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000016030232 1066231100 /nfs/dbraw/zinc/23/11/00/1066231100.db2.gz LAXYCBVYWKTJEJ-MNEFBYGVSA-N 0 1 507.588 -0.907 50 0 KBAAMN COC(=O)c1sc(S(=O)(=O)NCC(=O)OCC(=O)NC(=O)NCC(C)C)c(C(=O)OC)c1C ZINC000016044202 553553686 /nfs/dbraw/zinc/55/36/86/553553686.db2.gz UNNXSDFLZJNAAP-UHFFFAOYSA-N 0 1 507.543 -0.067 50 0 KBAAMN CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O ZINC000027313146 553825353 /nfs/dbraw/zinc/82/53/53/553825353.db2.gz YZXGODHVAJPXSG-RJGXRXQPSA-N 0 1 554.648 -0.762 50 0 KBAAMN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O ZINC000027887108 553836721 /nfs/dbraw/zinc/83/67/21/553836721.db2.gz YZXGODHVAJPXSG-VABKMULXSA-N 0 1 554.648 -0.762 50 0 KBAAMN CN(C)S(=O)(=O)c1ccc(-c2cc3c(c4c2CC[N@@H+](C)C4)=NC(=O)C=3NO[C@H](CCO)C(=O)[O-])cc1 ZINC000033991468 553980332 /nfs/dbraw/zinc/98/03/32/553980332.db2.gz CFJRSKULEDUDKL-HXUWFJFHSA-N 0 1 516.576 -0.783 50 0 KBAAMN CCOC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](N)Cc1ccc(O)cc1 ZINC000035878045 1066213036 /nfs/dbraw/zinc/21/30/36/1066213036.db2.gz LAXYCBVYWKTJEJ-LZQZEXGQSA-N 0 1 507.588 -0.907 50 0 KBAAMN CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O ZINC000049757425 554325209 /nfs/dbraw/zinc/32/52/09/554325209.db2.gz ANZXICRKKYOVMY-SZOBAZRNSA-N 0 1 586.715 -0.666 50 0 in-vivo KBAAMN C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO ZINC000053092426 554329785 /nfs/dbraw/zinc/32/97/85/554329785.db2.gz HPZJMUBDEAMBFI-WTNAPCKOSA-N 0 1 513.595 -0.939 50 0 in-vivo KBAAMN CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](N)Cc1ccc(O)cc1)C(N)=O ZINC000053275893 554330567 /nfs/dbraw/zinc/33/05/67/554330567.db2.gz YZXGODHVAJPXSG-XPWALMASSA-N 0 1 554.648 -0.762 50 0 KBAAMN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](N)Cc1ccc(O)cc1)C(N)=O ZINC000053275895 554330661 /nfs/dbraw/zinc/33/06/61/554330661.db2.gz YZXGODHVAJPXSG-VJBWXMMDSA-N 0 1 554.648 -0.762 50 0 KBAAMN CCOC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](N)Cc1ccc(O)cc1 ZINC000055501652 554350612 /nfs/dbraw/zinc/35/06/12/554350612.db2.gz LAXYCBVYWKTJEJ-KFKAGJAMSA-N 0 1 507.588 -0.907 50 0 biogenic KBAAMN CCOC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](N)Cc1ccc(O)cc1 ZINC000055501654 554350581 /nfs/dbraw/zinc/35/05/81/554350581.db2.gz LAXYCBVYWKTJEJ-IPELMVKDSA-N 0 1 507.588 -0.907 50 0 biogenic KBAAMN CCOC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000061991179 531207928 /nfs/dbraw/zinc/20/79/28/531207928.db2.gz LAXYCBVYWKTJEJ-ZYSHUDEJSA-N 0 1 507.588 -0.907 50 0 biogenic KBAAMN CCOC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000061991180 554505808 /nfs/dbraw/zinc/50/58/08/554505808.db2.gz LAXYCBVYWKTJEJ-SNRMKQJTSA-N 0 1 507.588 -0.907 50 0 biogenic KBAAMN COC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1 ZINC000070665140 553595724 /nfs/dbraw/zinc/59/57/24/553595724.db2.gz IEJJQYIOWNZILK-PWRODBHTSA-N 0 1 587.634 -0.573 50 0 biogenic KBAAMN COC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1 ZINC000070665143 553595794 /nfs/dbraw/zinc/59/57/94/553595794.db2.gz IEJJQYIOWNZILK-HBMCJLEFSA-N 0 1 587.634 -0.573 50 0 biogenic KBAAMN CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N1CCC[C@@H]1C(N)=O ZINC000085902236 553691168 /nfs/dbraw/zinc/69/11/68/553691168.db2.gz UEFISKAJSNBSAF-ODVOAZLPSA-N 0 1 780.924 -0.536 50 0 biogenic KBAAMN CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N1CCC[C@H]1C(N)=O ZINC000085902242 553691144 /nfs/dbraw/zinc/69/11/44/553691144.db2.gz UEFISKAJSNBSAF-IEDJDJKYSA-N 0 1 780.924 -0.536 50 0 biogenic KBAAMN CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)[O-] ZINC000097972782 553967569 /nfs/dbraw/zinc/96/75/69/553967569.db2.gz KWLNZVXBGCEDOO-QKUYTOGTSA-N 0 1 783.928 -0.294 50 0 KBAAMN O=C(Nc1cc(=O)[nH]c(=O)[nH]1)c1cccc(N2C(=O)c3ccc(C(=O)NC4=NC(=O)NC(=O)C4)cc3C2=O)c1 ZINC000100327177 1066200540 /nfs/dbraw/zinc/20/05/40/1066200540.db2.gz BYBIKLQQDICAOG-UHFFFAOYSA-N 0 1 529.425 -0.255 50 0 KBAAMN CCN(C(=O)CNC(=O)[C@H](CC[S@](C)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)[C@@H](Cc1ccc(F)cc1)C(N)=O ZINC000104011144 571371136 /nfs/dbraw/zinc/37/11/36/571371136.db2.gz ZUIQHAVDXJJYJU-GKMQLBCQSA-N 0 1 577.679 -0.284 50 0 KBAAMN CCN(C(=O)CNC(=O)[C@H](CC[S@](C)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)[C@H](Cc1ccc(F)cc1)C(N)=O ZINC000104011150 571371144 /nfs/dbraw/zinc/37/11/44/571371144.db2.gz ZUIQHAVDXJJYJU-AFQDTYLKSA-N 0 1 577.679 -0.284 50 0 KBAAMN CCN(C(=O)CNC(=O)[C@H](CC[S@@](C)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)[C@@H](Cc1ccc(F)cc1)C(N)=O ZINC000104011155 571371130 /nfs/dbraw/zinc/37/11/30/571371130.db2.gz ZUIQHAVDXJJYJU-ZKZXWPDOSA-N 0 1 577.679 -0.284 50 0 KBAAMN CCN(C(=O)CNC(=O)[C@H](CC[S@@](C)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)[C@H](Cc1ccc(F)cc1)C(N)=O ZINC000104011160 571371152 /nfs/dbraw/zinc/37/11/52/571371152.db2.gz ZUIQHAVDXJJYJU-YNUNJCCRSA-N 0 1 577.679 -0.284 50 0 KBAAMN CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)CCCNC(N)=[NH2+])C(=O)[O-] ZINC000150362634 571463958 /nfs/dbraw/zinc/46/39/58/571463958.db2.gz KWLNZVXBGCEDOO-NBCLCUQJSA-N 0 1 783.928 -0.294 50 0 KBAAMN CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N1CCC[C@H]1C(N)=O ZINC000252441406 572261009 /nfs/dbraw/zinc/26/10/09/572261009.db2.gz UEFISKAJSNBSAF-DZMHGRKDSA-N 0 1 780.924 -0.536 50 0 KBAAMN CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N1CCC[C@@H]1C(N)=O ZINC000252441407 572261062 /nfs/dbraw/zinc/26/10/62/572261062.db2.gz UEFISKAJSNBSAF-FYYOWOBESA-N 0 1 780.924 -0.536 50 0 KBAAMN CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N1CCC[C@@H]1C(N)=O ZINC000252441408 572261065 /nfs/dbraw/zinc/26/10/65/572261065.db2.gz UEFISKAJSNBSAF-LKPGWUNWSA-N 0 1 780.924 -0.536 50 0 KBAAMN CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N1CCC[C@H]1C(N)=O ZINC000252441409 572261044 /nfs/dbraw/zinc/26/10/44/572261044.db2.gz UEFISKAJSNBSAF-YBHDINQGSA-N 0 1 780.924 -0.536 50 0 KBAAMN COC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1 ZINC000253387747 572282750 /nfs/dbraw/zinc/28/27/50/572282750.db2.gz IEJJQYIOWNZILK-ACRUOGEOSA-N 0 1 587.634 -0.573 50 0 KBAAMN COC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1 ZINC000253387748 572282729 /nfs/dbraw/zinc/28/27/29/572282729.db2.gz IEJJQYIOWNZILK-PCCBWWKXSA-N 0 1 587.634 -0.573 50 0 KBAAMN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC[C@H](C)NC(N)=[NH2+])C(=O)[O-] ZINC000253487110 572290175 /nfs/dbraw/zinc/29/01/75/572290175.db2.gz FHQVVERQHHSXDH-BLQUQLGXSA-N 0 1 739.875 -0.638 50 0 KBAAMN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC[C@@H](C)NC(N)=[NH2+])C(=O)[O-] ZINC000253487111 572290214 /nfs/dbraw/zinc/29/02/14/572290214.db2.gz FHQVVERQHHSXDH-HWFZUMLSSA-N 0 1 739.875 -0.638 50 0 KBAAMN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](CC[C@@H](C)NC(N)=[NH2+])C(=O)[O-] ZINC000253487112 572290224 /nfs/dbraw/zinc/29/02/24/572290224.db2.gz FHQVVERQHHSXDH-JVMBFVLESA-N 0 1 739.875 -0.638 50 0 KBAAMN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](CC[C@H](C)NC(N)=[NH2+])C(=O)[O-] ZINC000253487113 572290242 /nfs/dbraw/zinc/29/02/42/572290242.db2.gz FHQVVERQHHSXDH-XRZUTJRWSA-N 0 1 739.875 -0.638 50 0 KBAAMN CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)CCCNC(N)=[NH2+])C(=O)[O-] ZINC000257355070 572321835 /nfs/dbraw/zinc/32/18/35/572321835.db2.gz KWLNZVXBGCEDOO-LVIOGHJBSA-N 0 1 783.928 -0.294 50 0 KBAAMN CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)[O-] ZINC000257355071 572321837 /nfs/dbraw/zinc/32/18/37/572321837.db2.gz KWLNZVXBGCEDOO-OFEGBEERSA-N 0 1 783.928 -0.294 50 0 KBAAMN COC(=O)[C@@H]1CSc2[nH]c3ccccc3c2C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1 ZINC000952855854 1066214969 /nfs/dbraw/zinc/21/49/69/1066214969.db2.gz HZJRFTXYOGRYJV-IRCWVIJISA-N 0 1 604.730 -0.298 50 0 KBAAMN CC(C)C[C@@H]1NC(=O)CN(C(=O)[C@@H](N)Cc2c[nH]cn2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C1=O ZINC000952855880 1066214895 /nfs/dbraw/zinc/21/48/95/1066214895.db2.gz LCBKHMQITSSAMK-HCUBDLJJSA-N 0 1 582.706 -0.657 50 0 KBAAMN CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)C[NH+]2CCCC2)Cc2c3ccccc3[nH]c2SC[C@@H](C(=O)[O-])NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC1=O ZINC000952857280 1066217161 /nfs/dbraw/zinc/21/71/61/1066217161.db2.gz QVBGDKLFILRUAA-NGOSHBGOSA-N 0 1 701.847 -0.133 50 0 KBAAMN CC(C)C[C@H]1NC(=O)Cc2cccc(c2)OCC(=O)NCCC[N@@H+](CC(=O)[O-])CCCCNC(=O)[C@H]([C@@H](C)O)NC1=O ZINC000952861678 1066219787 /nfs/dbraw/zinc/21/97/87/1066219787.db2.gz DZGVOLDSSZKWSZ-LXHIVTORSA-N 0 1 591.706 -0.193 50 0 KBAAMN COc1cccc2c1OCCCn1cc(nn1)CCN(C(=O)[C@H](N)CO)CCNC(=O)[C@H](Cc1ccccc1)NC2=O ZINC000952862878 1066221257 /nfs/dbraw/zinc/22/12/57/1066221257.db2.gz RWUJKMREMNPHST-RPWUZVMVSA-N 0 1 579.658 -0.083 50 0 KBAAMN Cc1ncc(C(=O)N2CCN3C(=O)[C@H](Cc4ccccc4)NC(=O)CCCn4cc(nn4)CNC(=O)[C@H]3C2)[nH]1 ZINC000952863330 1066221767 /nfs/dbraw/zinc/22/17/67/1066221767.db2.gz DRPPUDFBDIOGSE-RBBKRZOGSA-N 0 1 533.593 -0.200 50 0 KBAAMN Cc1n[nH]c(C(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](C)C(=O)N[C@H](c4ccccc4)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N3C2)c1Cl ZINC000952864880 1066224943 /nfs/dbraw/zinc/22/49/43/1066224943.db2.gz RNVOMCIPVWZLLK-XAQOOIOESA-N 0 1 673.171 -0.155 50 0 KBAAMN COc1cccc2c1OCCCn1cc(nn1)CCN(C(=O)[C@@H](N)CO)CCNC(=O)[C@H](Cc1ccccc1)NC2=O ZINC000952865575 1066226058 /nfs/dbraw/zinc/22/60/58/1066226058.db2.gz RWUJKMREMNPHST-ZEQRLZLVSA-N 0 1 579.658 -0.083 50 0 KBAAMN CC(C)C[C@@H]1NC(=O)[C@@H]2CCC[C@H]2NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@@H](NC(=O)CN3CCCC3)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O ZINC000952865654 1066226267 /nfs/dbraw/zinc/22/62/67/1066226267.db2.gz USGKXUJJQUCJJU-MKZYJGPOSA-N 0 1 766.941 -0.905 50 0 KBAAMN CC(C)C[C@@H]1NC(=O)[C@@H]2CCC[C@H]2NC(=O)[C@H](C)NC(=O)[C@H]2C[C@@H](NC(=O)CN3CCCC3)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O ZINC000952865656 1066226389 /nfs/dbraw/zinc/22/63/89/1066226389.db2.gz USGKXUJJQUCJJU-ZWBLEWOLSA-N 0 1 766.941 -0.905 50 0 KBAAMN CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCC[N@H+]2C)Cc2c3ccccc3[nH]c2SC[C@@H](C(=O)[O-])NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC1=O ZINC000952865712 1066226174 /nfs/dbraw/zinc/22/61/74/1066226174.db2.gz XDXGHYSLXLHKJJ-WPOPSSARSA-N 0 1 701.847 -0.134 50 0 KBAAMN CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCC[N@@H+]2C)Cc2c3ccccc3[nH]c2SC[C@@H](C(=O)[O-])NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC1=O ZINC000952865712 1066226159 /nfs/dbraw/zinc/22/61/59/1066226159.db2.gz 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/nfs/dbraw/zinc/22/29/27/1066222927.db2.gz JGBBLWXXJCQQFI-RCCPTDLUSA-N 0 1 789.935 -0.475 50 0 KBAAMN CC(C)[C@H]1NC(=O)CN(C(=O)CCc2n[nH]c3c2CCCC3)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952967624 1066228432 /nfs/dbraw/zinc/22/84/32/1066228432.db2.gz BXGQWNCYMKRMRF-GZEQHJFDSA-N 0 1 623.755 -0.087 50 0 KBAAMN COc1cc2ccc1OCCn1cc(nn1)CCN(CCO)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc1ccccc1)NC2=O ZINC000952969213 1066227821 /nfs/dbraw/zinc/22/78/21/1066227821.db2.gz PWKQWAFFVCYWBN-LQCMOVKCSA-N 0 1 623.711 -0.461 50 0 KBAAMN