smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)OCc1ccccc1)C(c1ccccc1)c1ccccc1 ZINC000003920629 561685640 /nfs/dbraw/zinc/68/56/40/561685640.db2.gz MJJAYEGWCITMLQ-FICWDCRRSA-N 0 1 702.809 0.372 1 0 KCAFMN CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000003923326 561686149 /nfs/dbraw/zinc/68/61/49/561686149.db2.gz SEGJVTDZQVOHPV-OYBSRPNESA-N 0 1 680.865 0.400 1 0 KCAFMN O=C([O-])[C@H](CNC(=O)c1ccc(CCC(=O)NC2=[NH+]CCCN2)s1)NS(=O)(=O)c1ccc(Cl)cc1 ZINC000003981849 561692651 /nfs/dbraw/zinc/69/26/51/561692651.db2.gz FQMVMULCHDNQMG-INIZCTEOSA-N 0 1 542.039 0.961 1 0 KCAFMN NC(=[NH2+])Nc1ccc(C[C@H](N)C(=O)NCC(=O)[C@H](CC(=O)[O-])c2ncc(NC(=O)C(F)(F)F)o2)cc1 ZINC000005580541 561697024 /nfs/dbraw/zinc/69/70/24/561697024.db2.gz YDIZJLWUURRPFM-RYUDHWBXSA-N 0 1 513.433 0.294 1 0 KCAFMN NC(=[NH2+])Nc1ccc(C[C@@H](N)C(=O)NCC(=O)[C@H](CC(=O)[O-])c2ncc(NC(=O)C(F)(F)F)o2)cc1 ZINC000005580548 561697085 /nfs/dbraw/zinc/69/70/85/561697085.db2.gz YDIZJLWUURRPFM-NWDGAFQWSA-N 0 1 513.433 0.294 1 0 KCAFMN CSc1nc2c(c(N[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)n1)C(=O)CO2 ZINC000005811973 561698546 /nfs/dbraw/zinc/69/85/46/561698546.db2.gz JGDSZHKZMDPVTA-FHXVVSRQSA-N 0 1 527.508 0.269 1 0 KCAFMN N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)CCNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O ZINC000013472272 561714221 /nfs/dbraw/zinc/71/42/21/561714221.db2.gz WTKDWDKXOKQFSN-VABKMULXSA-N 0 1 509.607 0.281 1 0 KCAFMN CC1(C)CCN(C(=O)[C@@H](CC2CCCCC2)[NH2+]CC(=O)[O-])[C@@H]1C(=O)N[C@@H](CCCC[NH3+])C(=O)C(=O)[O-] ZINC000013491440 561716281 /nfs/dbraw/zinc/71/62/81/561716281.db2.gz QRPCKZKAIDYUFX-WAOWUJCRSA-N 0 1 510.632 0.894 1 0 KCAFMN NC(=O)[C@@H]1CS[C@H]([C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)N1 ZINC000013643273 561722336 /nfs/dbraw/zinc/72/23/36/561722336.db2.gz BVYKBUHRHISHAP-QXNYZMARSA-N 0 1 511.648 0.497 1 0 KCAFMN NC(=O)[C@@H]1CS[C@@H]([C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)N1 ZINC000013643276 561722312 /nfs/dbraw/zinc/72/23/12/561722312.db2.gz BVYKBUHRHISHAP-XHVFSLISSA-N 0 1 511.648 0.497 1 0 KCAFMN NC(=O)[C@@H]1CS[C@H]([C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)N1 ZINC000013643278 561722279 /nfs/dbraw/zinc/72/22/79/561722279.db2.gz BVYKBUHRHISHAP-NPKKMJAZSA-N 0 1 511.648 0.497 1 0 KCAFMN NC(=O)[C@@H]1CS[C@@H]([C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)N1 ZINC000013643280 561722319 /nfs/dbraw/zinc/72/23/19/561722319.db2.gz BVYKBUHRHISHAP-AXCBGKTRSA-N 0 1 511.648 0.497 1 0 KCAFMN CCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2NCSC2(C)C)C(C)(C)S1 ZINC000014943087 561740714 /nfs/dbraw/zinc/74/07/14/561740714.db2.gz APXHKVJRHHJRLS-KCOOYEKVSA-N 0 1 564.778 0.333 1 0 KCAFMN NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000014951668 553522449 /nfs/dbraw/zinc/52/24/49/553522449.db2.gz HWGSOAJXZHSMGE-ACIOBRDBSA-N 0 1 520.590 0.063 1 0 KCAFMN NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@H](N)Cc1ccc(O)cc1 ZINC000014951673 553522374 /nfs/dbraw/zinc/52/23/74/553522374.db2.gz HWGSOAJXZHSMGE-AKIFATBCSA-N 0 1 520.590 0.063 1 0 KCAFMN NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccc(O)cc1 ZINC000014951678 553522403 /nfs/dbraw/zinc/52/24/03/553522403.db2.gz HWGSOAJXZHSMGE-PUHATCMVSA-N 0 1 520.590 0.063 1 0 in-vitro KCAFMN CN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(N)=O ZINC000014953449 561746641 /nfs/dbraw/zinc/74/66/41/561746641.db2.gz JAKBYSTWCHUQOK-FQUZAXHOSA-N 0 1 535.645 0.799 1 0 in-vivo KCAFMN CN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O ZINC000014953459 561746630 /nfs/dbraw/zinc/74/66/30/561746630.db2.gz JAKBYSTWCHUQOK-OJJQZRKESA-N 0 1 535.645 0.799 1 0 KCAFMN CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1 ZINC000014954120 581099252 /nfs/dbraw/zinc/09/92/52/581099252.db2.gz GHEDXAXQQMZPLE-CWBXHPNXSA-N 0 1 545.681 0.377 1 0 in-vitro KCAFMN CN([C@@H]1CCCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc21)S(=O)(=O)N1CCN(C)CC1 ZINC000014979576 561752793 /nfs/dbraw/zinc/75/27/93/561752793.db2.gz YLIYNHWYALYMOQ-QGZVFWFLSA-N 0 1 508.576 0.277 1 0 KCAFMN CN([C@H]1CCCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc21)S(=O)(=O)N1CCN(C)CC1 ZINC000014979579 561752768 /nfs/dbraw/zinc/75/27/68/561752768.db2.gz YLIYNHWYALYMOQ-KRWDZBQOSA-N 0 1 508.576 0.277 1 0 KCAFMN C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000017654521 561757610 /nfs/dbraw/zinc/75/76/10/561757610.db2.gz MVUYXNQARFGHMJ-UBLBMGLWSA-N 0 1 545.640 0.707 1 0 in-vivo KCAFMN CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)N2C[C@@H](O)[C@@H](O)C2)OC1=O ZINC000026147063 561767306 /nfs/dbraw/zinc/76/73/06/561767306.db2.gz QDIKJNAKIBUDPQ-XJHZBCOISA-N 0 1 713.833 0.461 1 0 KCAFMN O=C([O-])[C@H](CNC(=O)c1ccc(CCC(=O)NC2=[NH+]CCCN2)s1)NS(=O)(=O)c1cccc2cccnc21 ZINC000026160827 561768539 /nfs/dbraw/zinc/76/85/39/561768539.db2.gz ZFRKUBFLXLBMNZ-KRWDZBQOSA-N 0 1 558.642 0.856 1 0 KCAFMN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O ZINC000026252245 561774295 /nfs/dbraw/zinc/77/42/95/561774295.db2.gz IGVJHKIPOHEGRJ-CQJMVLFOSA-N 0 1 594.713 0.113 1 0 KCAFMN CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@H](CCC(F)(F)F)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O ZINC000026277179 561778486 /nfs/dbraw/zinc/77/84/86/561778486.db2.gz JQZWFTZURMFCOA-QORCZRPOSA-N 0 1 682.766 0.998 1 0 KCAFMN CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCC(F)(F)F)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O ZINC000026284583 561779534 /nfs/dbraw/zinc/77/95/34/561779534.db2.gz OWKBKQWITFNVIC-ZJZGAYNASA-N 0 1 668.739 0.656 1 0 KCAFMN CCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(N)=O ZINC000026284649 561779550 /nfs/dbraw/zinc/77/95/50/561779550.db2.gz GWQQGZSDUVJZEX-JBXUNAHCSA-N 0 1 614.769 0.114 1 0 KCAFMN CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CCC(F)(F)F)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O ZINC000026290346 561780553 /nfs/dbraw/zinc/78/05/53/561780553.db2.gz OWKBKQWITFNVIC-XQUALCHDSA-N 0 1 668.739 0.656 1 0 KCAFMN CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCC(F)(F)F)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O ZINC000026292265 561780742 /nfs/dbraw/zinc/78/07/42/561780742.db2.gz DXQGEBWVWCTRNY-XQUALCHDSA-N 0 1 668.739 0.656 1 0 KCAFMN CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(F)(F)F)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O ZINC000026375673 561781746 /nfs/dbraw/zinc/78/17/46/561781746.db2.gz DXQGEBWVWCTRNY-ZJZGAYNASA-N 0 1 668.739 0.656 1 0 KCAFMN C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O ZINC000026506238 561796703 /nfs/dbraw/zinc/79/67/03/561796703.db2.gz DJWNLQSLJHECBY-HSQYWUDLSA-N 0 1 506.563 0.965 1 0 KCAFMN CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1 ZINC000026508052 561796955 /nfs/dbraw/zinc/79/69/55/561796955.db2.gz GHEDXAXQQMZPLE-LDVJMBRRSA-N 0 1 545.681 0.377 1 0 KCAFMN CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@H](CC(N)=O)C(=O)N1 ZINC000026508056 561796939 /nfs/dbraw/zinc/79/69/39/561796939.db2.gz GHEDXAXQQMZPLE-LUKWVAJMSA-N 0 1 545.681 0.377 1 0 KCAFMN CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1 ZINC000026567760 561797399 /nfs/dbraw/zinc/79/73/99/561797399.db2.gz GHEDXAXQQMZPLE-WZYRSQIMSA-N 0 1 545.681 0.377 1 0 KCAFMN CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@H](CC(N)=O)C(=O)N1 ZINC000026567763 561797328 /nfs/dbraw/zinc/79/73/28/561797328.db2.gz GHEDXAXQQMZPLE-BXXSPATCSA-N 0 1 545.681 0.377 1 0 KCAFMN CC(C)CN(CC(=O)NC(C)(C)C)C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1 ZINC000026572747 561798404 /nfs/dbraw/zinc/79/84/04/561798404.db2.gz XXSZGYPYPIZDBI-XPWALMASSA-N 0 1 547.697 0.480 1 0 KCAFMN CC(C)CN(CC(=O)NC(C)(C)C)C[C@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1 ZINC000026573227 561798544 /nfs/dbraw/zinc/79/85/44/561798544.db2.gz XXSZGYPYPIZDBI-VJBWXMMDSA-N 0 1 547.697 0.480 1 0 KCAFMN CC1(C)SCCSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(N)=O ZINC000026638476 561806198 /nfs/dbraw/zinc/80/61/98/561806198.db2.gz LPNIKGPUPANXLO-MYDTUXCISA-N 0 1 587.768 0.703 1 0 KCAFMN CC1(C)SCCSC[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(N)=O ZINC000026639355 561806330 /nfs/dbraw/zinc/80/63/30/561806330.db2.gz TUBSLXKBCFFBPE-MYDTUXCISA-N 0 1 571.769 0.997 1 0 KCAFMN COc1ccccc1OC[C@@H](O)CN1CCN(CCC(=O)N2CCCOc3c2cnn(C)c3=O)CC1 ZINC000026723668 561815556 /nfs/dbraw/zinc/81/55/56/561815556.db2.gz ZWNDRZDPXQTVSZ-IBGZPJMESA-N 0 1 501.584 0.352 1 0 KCAFMN COc1ccccc1OC[C@H](O)CN1CCN(CCC(=O)N2CCCOc3c2cnn(C)c3=O)CC1 ZINC000026723676 561815544 /nfs/dbraw/zinc/81/55/44/561815544.db2.gz ZWNDRZDPXQTVSZ-LJQANCHMSA-N 0 1 501.584 0.352 1 0 KCAFMN CC[C@H](C)[C@H](NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C=O)C(N)=O ZINC000026752750 561820027 /nfs/dbraw/zinc/82/00/27/561820027.db2.gz BUNGEELOKQEYSB-RTVZLQLVSA-N 0 1 696.850 0.083 1 0 KCAFMN CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C=O)C(N)=O ZINC000026752762 561819948 /nfs/dbraw/zinc/81/99/48/561819948.db2.gz BUNGEELOKQEYSB-ZPHKRAHOSA-N 0 1 696.850 0.083 1 0 KCAFMN NC(=O)[C@@H]1CCC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1 ZINC000026831854 561823095 /nfs/dbraw/zinc/82/30/95/561823095.db2.gz GULIIAZVWMBOEQ-NFGXINMFSA-N 0 1 602.692 0.288 1 0 KCAFMN CSCC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O ZINC000026836965 561824664 /nfs/dbraw/zinc/82/46/64/561824664.db2.gz TVNSBHWQYCLRGS-CRNKYVSFSA-N 0 1 662.813 0.556 1 0 KCAFMN C[C@@H](O)[C@H](NC(=O)CN)C(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1 ZINC000026948153 561828688 /nfs/dbraw/zinc/82/86/88/561828688.db2.gz WRCJLCAWCVXMOK-VKVQOMGUSA-N 0 1 640.741 0.917 1 0 KCAFMN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O ZINC000026972947 561830535 /nfs/dbraw/zinc/83/05/35/561830535.db2.gz WMBSVQVYXVGKHV-CGIBELHQSA-N 0 1 596.729 0.243 1 0 KCAFMN O=C1C[C@H](NCc2nn[nH]n2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1 ZINC000027083536 561835605 /nfs/dbraw/zinc/83/56/05/561835605.db2.gz GBUQWNAGAFHSPN-NYMHPOLGSA-N 0 1 662.755 0.842 1 0 KCAFMN 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CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000095535641 562753736 /nfs/dbraw/zinc/75/37/36/562753736.db2.gz QPHBFOBSSJZETM-RGIPJCQOSA-N 0 1 767.929 0.000 1 0 KCAFMN CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1[nH]c(=O)[n-]c(=O)c1F)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C2N=NC(=S)O2)c1 ZINC000095535762 562753807 /nfs/dbraw/zinc/75/38/07/562753807.db2.gz FXMXRIBGRFQTFW-JYIQTIOUSA-N 0 1 824.893 0.409 1 0 KCAFMN CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000095535829 562753849 /nfs/dbraw/zinc/75/38/49/562753849.db2.gz KSYZWFMILBZVJF-KSEFBTEXSA-N 0 1 788.951 0.624 1 0 KCAFMN CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H]2CCNCN2C1=O ZINC000095536513 562753900 /nfs/dbraw/zinc/75/39/00/562753900.db2.gz WTETWKLTCVIOPR-PBKJTSCRSA-N 0 1 756.909 0.710 1 0 KCAFMN CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1[nH]c(=O)[n-]c(=O)c1F)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@@H](C)c1ccccc1 ZINC000095538218 562754564 /nfs/dbraw/zinc/75/45/64/562754564.db2.gz NKNVZXDWHZNMMD-YPXROBOASA-N 0 1 752.845 0.309 1 0 KCAFMN CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1[nH]c(=O)[n-]c(=O)c1F)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)NC(C)(C)c1ccccc1 ZINC000095538221 562754616 /nfs/dbraw/zinc/75/46/16/562754616.db2.gz WIJNMWSAVOCDLS-ZYNCTLHBSA-N 0 1 766.872 0.483 1 0 KCAFMN CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1[nH]c(=O)[n-]c(=O)c1F)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@H](C)c1ccccc1 ZINC000095538225 562754588 /nfs/dbraw/zinc/75/45/88/562754588.db2.gz NKNVZXDWHZNMMD-PESMZXGFSA-N 0 1 752.845 0.309 1 0 KCAFMN CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000095539425 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CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cccc(C)c1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000095541354 562756027 /nfs/dbraw/zinc/75/60/27/562756027.db2.gz HDGZHTLZMQDVAD-KECVWQCXSA-N 0 1 765.957 0.603 1 0 KCAFMN O=C(N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@H](O)C(F)(F)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1 ZINC000095541447 562756090 /nfs/dbraw/zinc/75/60/90/562756090.db2.gz BVPCJACDNLTJEX-YDPTYEFTSA-N 0 1 796.939 0.115 1 0 KCAFMN O=C(N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(F)(F)C(=O)NCCN1CCOCC1)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1 ZINC000095541448 562756103 /nfs/dbraw/zinc/75/61/03/562756103.db2.gz BVPCJACDNLTJEX-RTNMLALUSA-N 0 1 796.939 0.115 1 0 KCAFMN CC(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)[C@H](O)CC(N)=O ZINC000095545798 562758270 /nfs/dbraw/zinc/75/82/70/562758270.db2.gz RXSIQCVCJCHLJO-RETWEOCOSA-N 0 1 811.941 0.663 1 0 KCAFMN CC(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC(C)C)[C@H](O)CC(N)=O ZINC000095545799 562758278 /nfs/dbraw/zinc/75/82/78/562758278.db2.gz RXSIQCVCJCHLJO-WZFBEMIRSA-N 0 1 811.941 0.663 1 0 KCAFMN CC(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(N)=O ZINC000095545800 562758282 /nfs/dbraw/zinc/75/82/82/562758282.db2.gz RXSIQCVCJCHLJO-MXFPRFFXSA-N 0 1 811.941 0.663 1 0 KCAFMN CC(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC(C)C)[C@@H](O)CC(N)=O ZINC000095545801 562758303 /nfs/dbraw/zinc/75/83/03/562758303.db2.gz RXSIQCVCJCHLJO-OEQOVZBGSA-N 0 1 811.941 0.663 1 0 KCAFMN N[C@@H](Cc1ccc(O)cc1)C(=O)N1C[C@@H]([NH3+])C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000095552316 562760627 /nfs/dbraw/zinc/76/06/27/562760627.db2.gz SBEVDTWPQIXWDO-MGZIXWBVSA-N 0 1 587.677 0.730 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