smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)C(=O)N12)C(=O)c1nccs1 ZINC000013556903 561718842 /nfs/dbraw/zinc/71/88/42/561718842.db2.gz WIOOFYGDQKSNAX-LLJLJFOGSA-N 1 1 512.640 0.236 1 0 KCAFMO COc1ccc(C2C3(CO)C4N(C)C5C2(CO)C2[NH+](C)C3C4(CO)C(c3ccc(OC)cc3)C52CO)cc1 ZINC000013802242 561730715 /nfs/dbraw/zinc/73/07/15/561730715.db2.gz AOYWEGCRPIXKGA-UHFFFAOYSA-N 1 1 522.642 0.892 1 0 KCAFMO CC(C)(C)NC(=O)[C@@H]1CCCC[N@H+]1C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1 ZINC000014954120 581099251 /nfs/dbraw/zinc/09/92/51/581099251.db2.gz GHEDXAXQQMZPLE-CWBXHPNXSA-N 1 1 545.681 0.377 1 0 in-vitro KCAFMO Nc1cc(C2=[NH+]O[C@@](CNS(N)(=O)=O)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl ZINC000025978459 561763711 /nfs/dbraw/zinc/76/37/11/561763711.db2.gz YMTNMZSZMOSVNU-QFIPXVFZSA-N 1 1 580.048 0.927 1 0 KCAFMO Nc1cc(C2=[NH+]O[C@](CNS(N)(=O)=O)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl ZINC000025978468 561763715 /nfs/dbraw/zinc/76/37/15/561763715.db2.gz YMTNMZSZMOSVNU-JOCHJYFZSA-N 1 1 580.048 0.927 1 0 KCAFMO COC(=O)CNC(=O)[C@@H](CSCc1ccc(Br)cc1)NC(=O)CC[C@@H]([NH3+])C(=O)OC ZINC000026177422 561771076 /nfs/dbraw/zinc/77/10/76/561771076.db2.gz OEUPWTRNRPITLQ-HUUCEWRRSA-N 1 1 504.403 0.737 1 0 KCAFMO COC(=O)CNC(=O)[C@H](CSCc1ccc(Br)cc1)NC(=O)CC[C@@H]([NH3+])C(=O)OC ZINC000026177428 561771115 /nfs/dbraw/zinc/77/11/15/561771115.db2.gz OEUPWTRNRPITLQ-CABCVRRESA-N 1 1 504.403 0.737 1 0 KCAFMO COC(=O)CNC(=O)[C@@H](CSCc1ccc(Br)cc1)NC(=O)CC[C@H]([NH3+])C(=O)OC ZINC000026177435 561771096 /nfs/dbraw/zinc/77/10/96/561771096.db2.gz OEUPWTRNRPITLQ-LSDHHAIUSA-N 1 1 504.403 0.737 1 0 KCAFMO COC(=O)CNC(=O)[C@H](CSCc1ccc(Br)cc1)NC(=O)CC[C@H]([NH3+])C(=O)OC ZINC000026177441 561771101 /nfs/dbraw/zinc/77/11/01/561771101.db2.gz OEUPWTRNRPITLQ-GJZGRUSLSA-N 1 1 504.403 0.737 1 0 KCAFMO CC(C)N(C(=O)[C@@H]1CCC[N@H+]1C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C(C)C ZINC000026507186 561796835 /nfs/dbraw/zinc/79/68/35/561796835.db2.gz JDQSBQAJGDWIQW-WSOYEBOPSA-N 1 1 559.708 0.717 1 0 KCAFMO CC(C)N(C(=O)[C@@H]1CCC[N@H+]1C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@H](CC(N)=O)C(=O)N1)C(C)C ZINC000026507192 561796819 /nfs/dbraw/zinc/79/68/19/561796819.db2.gz JDQSBQAJGDWIQW-ZKGSSEMHSA-N 1 1 559.708 0.717 1 0 KCAFMO CC(C)(C)NC(=O)[C@@H]1CCCC[N@H+]1C[C@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1 ZINC000026508052 561796954 /nfs/dbraw/zinc/79/69/54/561796954.db2.gz GHEDXAXQQMZPLE-LDVJMBRRSA-N 1 1 545.681 0.377 1 0 KCAFMO CC(C)(C)NC(=O)[C@@H]1CCCC[N@H+]1C[C@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@H](CC(N)=O)C(=O)N1 ZINC000026508056 561796937 /nfs/dbraw/zinc/79/69/37/561796937.db2.gz GHEDXAXQQMZPLE-LUKWVAJMSA-N 1 1 545.681 0.377 1 0 KCAFMO CC(C)N(C(=O)[C@@H]1CCC[N@H+]1C[C@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C(C)C ZINC000026508650 561796985 /nfs/dbraw/zinc/79/69/85/561796985.db2.gz JDQSBQAJGDWIQW-ROHNOIKCSA-N 1 1 559.708 0.717 1 0 KCAFMO CC(C)N(C(=O)[C@@H]1CCC[N@H+]1C[C@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@H](CC(N)=O)C(=O)N1)C(C)C ZINC000026508655 561796909 /nfs/dbraw/zinc/79/69/09/561796909.db2.gz JDQSBQAJGDWIQW-NGSHPTGOSA-N 1 1 559.708 0.717 1 0 KCAFMO CC(C)(C)NC(=O)[C@@H]1CCCC[N@H+]1C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1 ZINC000026567760 561797398 /nfs/dbraw/zinc/79/73/98/561797398.db2.gz GHEDXAXQQMZPLE-WZYRSQIMSA-N 1 1 545.681 0.377 1 0 KCAFMO CC(C)(C)NC(=O)[C@@H]1CCCC[N@H+]1C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@H](CC(N)=O)C(=O)N1 ZINC000026567763 561797327 /nfs/dbraw/zinc/79/73/27/561797327.db2.gz GHEDXAXQQMZPLE-BXXSPATCSA-N 1 1 545.681 0.377 1 0 KCAFMO CC(C)C[N@H+](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 561798402 /nfs/dbraw/zinc/79/84/02/561798402.db2.gz XXSZGYPYPIZDBI-XPWALMASSA-N 1 1 547.697 0.480 1 0 KCAFMO CC(C)C[N@H+](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 561798543 /nfs/dbraw/zinc/79/85/43/561798543.db2.gz XXSZGYPYPIZDBI-VJBWXMMDSA-N 1 1 547.697 0.480 1 0 KCAFMO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C1CC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000026578887 561803920 /nfs/dbraw/zinc/80/39/20/561803920.db2.gz PEOUPURBSIPXLE-KRCBVYEFSA-N 1 1 711.828 0.017 1 0 KCAFMO CC(C)C[C@@H](NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000026817460 561820466 /nfs/dbraw/zinc/82/04/66/561820466.db2.gz JOVGJHOXVOWVBL-YCXOGWGTSA-N 1 1 571.723 0.305 1 0 KCAFMO CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000026817465 561820524 /nfs/dbraw/zinc/82/05/24/561820524.db2.gz JOVGJHOXVOWVBL-KEOOTSPTSA-N 1 1 571.723 0.305 1 0 KCAFMO CC(C)C[C@@H](NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)[C@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000026817469 561820472 /nfs/dbraw/zinc/82/04/72/561820472.db2.gz JOVGJHOXVOWVBL-VMAPGKTHSA-N 1 1 571.723 0.305 1 0 KCAFMO CC(C)C[C@H](NC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000026817475 561820477 /nfs/dbraw/zinc/82/04/77/561820477.db2.gz JOVGJHOXVOWVBL-KFEALIJWSA-N 1 1 571.723 0.305 1 0 KCAFMO CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)OCN1C(=O)c2ccccc2S1(=O)=O ZINC000026834622 561823853 /nfs/dbraw/zinc/82/38/53/561823853.db2.gz OVEKSIWTJILSCJ-RQXXJAGISA-N 1 1 544.611 0.579 1 0 KCAFMO CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@H](O)C[NH2+][C@@H](Cc1ccccc1)C(=O)NCC(N)=O ZINC000026836976 561824682 /nfs/dbraw/zinc/82/46/82/561824682.db2.gz VXCQWLSBBQXTFW-FKBYEOEOSA-N 1 1 512.607 0.855 1 0 KCAFMO CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)[C@H](O)C[NH2+][C@@H](Cc1ccccc1)C(=O)NCC(N)=O ZINC000026836980 561824654 /nfs/dbraw/zinc/82/46/54/561824654.db2.gz VXCQWLSBBQXTFW-FDFHNCONSA-N 1 1 512.607 0.855 1 0 KCAFMO NC(=[NH2+])c1ccc2oc(C(=O)N3CCN(C(=O)COc4ccc(OCC(=O)N5CCNCC5)cc4)CC3)cc2c1 ZINC000026974036 561830686 /nfs/dbraw/zinc/83/06/86/561830686.db2.gz YZCTVSZADODOOS-UHFFFAOYSA-N 1 1 548.600 0.891 1 0 KCAFMO [NH3+]CC[C@@H](NC(=O)c1ccc(-c2cccc(NC(=O)c3ccc4[nH]c(=O)c(=O)[nH]c4c3)c2)o1)C(=O)N1CCNCC1 ZINC000027104074 561839569 /nfs/dbraw/zinc/83/95/69/561839569.db2.gz LJEPAGSHEZACNA-HXUWFJFHSA-N 1 1 559.583 0.608 1 0 KCAFMO [NH3+][C@@H](CSCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5)C(=O)[O-] ZINC000027188381 561843061 /nfs/dbraw/zinc/84/30/61/561843061.db2.gz GWBYTIPBDURTLN-QHEYAANZSA-N 1 1 503.621 0.586 1 0 KCAFMO [NH3+][C@H](CSCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5)C(=O)[O-] ZINC000027188387 561843038 /nfs/dbraw/zinc/84/30/38/561843038.db2.gz GWBYTIPBDURTLN-XPFJUDBYSA-N 1 1 503.621 0.586 1 0 KCAFMO O=C(CN1CCN(CCO)CC1)Nc1nc2cc3nc(NC(=O)CN4CC[NH+](CCO)CC4)sc3cc2s1 ZINC000027190145 561843387 /nfs/dbraw/zinc/84/33/87/561843387.db2.gz MOYWCJRMPOBIIK-UHFFFAOYSA-N 1 1 562.722 0.003 1 0 KCAFMO CC(C)(C)NC(=O)[C@@H]1C[C@@H](O)C[N@H+]1C[C@@H](O)CNC(=O)[C@@H]1N[C@@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000027204516 561845690 /nfs/dbraw/zinc/84/56/90/561845690.db2.gz LCVYCCGSRMTKOI-LAGMNFORSA-N 1 1 682.888 0.667 1 0 KCAFMO CC(C)(C)NC(=O)[C@@H]1C[C@@H](O)C[N@@H+]1C[C@@H](O)CNC(=O)[C@@H]1N[C@@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000027204516 561845689 /nfs/dbraw/zinc/84/56/89/561845689.db2.gz LCVYCCGSRMTKOI-LAGMNFORSA-N 1 1 682.888 0.667 1 0 KCAFMO CC(C)(C)NC(=O)[C@@H]1C[C@@H](O)C[N@H+]1C[C@H](O)CNC(=O)[C@@H]1N[C@@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000027204523 561845719 /nfs/dbraw/zinc/84/57/19/561845719.db2.gz LCVYCCGSRMTKOI-MJZFBSQESA-N 1 1 682.888 0.667 1 0 KCAFMO CC(C)(C)NC(=O)[C@@H]1C[C@@H](O)C[N@@H+]1C[C@H](O)CNC(=O)[C@@H]1N[C@@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000027204523 561845718 /nfs/dbraw/zinc/84/57/18/561845718.db2.gz LCVYCCGSRMTKOI-MJZFBSQESA-N 1 1 682.888 0.667 1 0 KCAFMO O=C(NC1CC1)[C@H]1O[C@H](n2cnc3c2ncnc3NCCc2cn(CC[NH+]3CCOCC3)c3ccccc23)[C@H](O)[C@@H]1O ZINC000027433944 561859773 /nfs/dbraw/zinc/85/97/73/561859773.db2.gz ZFQSSPPDZXAZRM-JLMYGFKKSA-N 1 1 576.658 0.666 1 0 KCAFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000027442498 561861006 /nfs/dbraw/zinc/86/10/06/561861006.db2.gz ATEVNLOMRGILER-KJHMZRPRSA-N 1 1 657.776 0.492 1 0 KCAFMO CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)CCCOc1ccc(C(N)=[NH2+])cc1)C(=O)N1CC[NH+](C)CC1 ZINC000027563458 561871415 /nfs/dbraw/zinc/87/14/15/561871415.db2.gz PRNCNDJVPTWQQI-UGKGYDQZSA-N 1 1 518.615 0.004 1 0 KCAFMO COc1cc2[nH+]c(N3CCN(C(=O)[C@@H]4COc5ccc(S(=O)(=O)N(C)C)cc5O4)CC3)nc(N)c2cc1OC ZINC000027647717 561876114 /nfs/dbraw/zinc/87/61/14/561876114.db2.gz RQWKIFNDQZSGPU-QFIPXVFZSA-N 1 1 558.617 0.968 1 0 KCAFMO COc1cc2[nH+]c(N3CCN(C(=O)[C@H]4COc5ccc(S(=O)(=O)N(C)C)cc5O4)CC3)nc(N)c2cc1OC ZINC000027647722 561876080 /nfs/dbraw/zinc/87/60/80/561876080.db2.gz RQWKIFNDQZSGPU-JOCHJYFZSA-N 1 1 558.617 0.968 1 0 KCAFMO COC(=O)[C@H](Cn1cnc2c1c(=O)n(C)c(=O)n2C)C[NH+]1CCN(CCCOc2ccc(Cl)cc2)CC1 ZINC000027723598 561880776 /nfs/dbraw/zinc/88/07/76/561880776.db2.gz NYGIIUUZANCTFE-SFHVURJKSA-N 1 1 533.029 0.963 1 0 KCAFMO COC(=O)[C@@H](Cn1cnc2c1c(=O)n(C)c(=O)n2C)C[NH+]1CCN(CCCOc2ccc(Cl)cc2)CC1 ZINC000027723606 561880785 /nfs/dbraw/zinc/88/07/85/561880785.db2.gz NYGIIUUZANCTFE-GOSISDBHSA-N 1 1 533.029 0.963 1 0 KCAFMO COc1cc(OCCC[NH+]2CCN(CCCn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)cc(OC)c1OC ZINC000027737403 561882052 /nfs/dbraw/zinc/88/20/52/561882052.db2.gz WWQRRWHGOOGGNU-UHFFFAOYSA-N 1 1 530.626 0.936 1 0 KCAFMO CCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC[NH3+])C(N)=O ZINC000027749690 561883243 /nfs/dbraw/zinc/88/32/43/561883243.db2.gz VUGFHGFLJQSXEX-JBXUNAHCSA-N 1 1 554.692 0.374 1 0 KCAFMO CSCC[C@H]([NH3+])C(=O)OC[C@H]1O[C@@H](CCn2cnc3c2ncnc3NCc2ccccc2)[C@H](O)[C@@H]1O ZINC000028007906 561895922 /nfs/dbraw/zinc/89/59/22/561895922.db2.gz ZJQOYDDJFNTSAP-GCGJSEPQSA-N 1 1 516.624 0.941 1 0 KCAFMO CSCC[C@H]([NH3+])C(=O)OC[C@H]1O[C@@H](Cn2cnc3c2ncnc3NCc2ccccc2)[C@H](O)[C@@H]1O ZINC000028021144 561898379 /nfs/dbraw/zinc/89/83/79/561898379.db2.gz OIVUXUKDAFEGOV-VBYALHQYSA-N 1 1 502.597 0.551 1 0 KCAFMO CC(C)[C@H](NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1 ZINC000028097472 561901103 /nfs/dbraw/zinc/90/11/03/561901103.db2.gz CFXKHIVFTJIOPP-CKLTXHEASA-N 1 1 539.633 0.306 1 0 KCAFMO NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NCCC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000028130899 561905661 /nfs/dbraw/zinc/90/56/61/561905661.db2.gz SBBUBUQNOGXZEA-CQJMVLFOSA-N 1 1 565.671 0.595 1 0 KCAFMO C[NH+](C)CCCOc1ccc([C@@H](NC(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)C(=O)N2CCNCC2)cc1 ZINC000028386470 561921223 /nfs/dbraw/zinc/92/12/23/561921223.db2.gz XEYLYLCBGVNTLS-JOCHJYFZSA-N 1 1 508.579 0.450 1 0 KCAFMO C[NH+](C)CCCOc1ccc([C@H](NC(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)C(=O)N2CCNCC2)cc1 ZINC000028386476 561921217 /nfs/dbraw/zinc/92/12/17/561921217.db2.gz XEYLYLCBGVNTLS-QFIPXVFZSA-N 1 1 508.579 0.450 1 0 KCAFMO [NH3+]CC[C@@H](NC(=O)c1ccc(-c2cccc([N-]S(=O)(=O)c3ccc4[nH]c(=O)c(=O)[nH]c4c3)c2)o1)C(=O)N1CC[NH2+]CC1 ZINC000028397772 561923439 /nfs/dbraw/zinc/92/34/39/561923439.db2.gz HEELIUKGQJTCLG-HXUWFJFHSA-N 1 1 595.638 0.156 1 0 KCAFMO CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC[NH3+])NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(N)=O ZINC000028521656 561929298 /nfs/dbraw/zinc/92/92/98/561929298.db2.gz TVYYWEHFOCOBJM-CXXWFMJBSA-N 1 1 634.782 0.121 1 0 KCAFMO C[C@@H](NC(=O)[C@@H]1Cc2cc(O)ccc2C[NH2+]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000028523804 561930406 /nfs/dbraw/zinc/93/04/06/561930406.db2.gz MHUNDOBVFIZRFE-QVKLTZRHSA-N 1 1 557.651 0.852 1 0 KCAFMO NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNO[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000028524668 561930857 /nfs/dbraw/zinc/93/08/57/561930857.db2.gz XCQOZNFJBFIBJT-CCDWMCETSA-N 1 1 519.602 0.681 1 0 KCAFMO C[NH+]1CCN(CC(=O)N[C@@H]2CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](Cc3ccccc3)CNC2=O)CC1 ZINC000028638217 561942099 /nfs/dbraw/zinc/94/20/99/561942099.db2.gz CWKSTWGKPGMEST-WNWUTZSISA-N 1 1 720.875 0.902 1 0 KCAFMO CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1[C@@H]1C[NH2+][C@H](C(=O)N(C)C)C1 ZINC000028653059 561946150 /nfs/dbraw/zinc/94/61/50/561946150.db2.gz PEXHPYRNVUJIET-GJJVEMEUSA-O 1 1 520.657 0.655 1 0 KCAFMO [NH3+]Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCc1cccc[n+]1[O-])[NH2+]CC(=O)[O-] ZINC000028706293 561949569 /nfs/dbraw/zinc/94/95/69/561949569.db2.gz JCHJGPGQBMUBTD-RTWAWAEBSA-N 1 1 503.987 0.715 1 0 KCAFMO CC(C)[C@H](N)C(=O)OCCO[P@@](=O)(COCCn1cnc2c1ncnc2N)OCCOC(=O)[C@@H]([NH3+])C(C)C ZINC000028886203 561977566 /nfs/dbraw/zinc/97/75/66/561977566.db2.gz IADQTCZYMYPMFV-IRXDYDNUSA-N 1 1 559.561 0.662 1 0 KCAFMO CC(C)[C@H](N)C(=O)OCCO[P@](=O)(COCCn1cnc2c1ncnc2N)OCCOC(=O)[C@@H]([NH3+])C(C)C ZINC000028886203 561977565 /nfs/dbraw/zinc/97/75/65/561977565.db2.gz IADQTCZYMYPMFV-IRXDYDNUSA-N 1 1 559.561 0.662 1 0 KCAFMO NCC(=O)SCCO[P@@](=O)(COCCn1cnc2c1ncnc2N)OCCSC(=O)C[NH3+] ZINC000028886236 561977570 /nfs/dbraw/zinc/97/75/70/561977570.db2.gz JETOVMXAFHPTMC-UHFFFAOYSA-N 1 1 507.535 0.046 1 0 KCAFMO NCC(=O)SCCO[P@](=O)(COCCn1cnc2c1ncnc2N)OCCSC(=O)C[NH3+] ZINC000028886236 561977569 /nfs/dbraw/zinc/97/75/69/561977569.db2.gz JETOVMXAFHPTMC-UHFFFAOYSA-N 1 1 507.535 0.046 1 0 KCAFMO COc1cc(/C=C\c2cc(NC(=O)[C@@H](N)CO)c(OC)c(NC(=O)[C@@H]([NH3+])CO)c2)cc(OC)c1OC ZINC000029041837 561991203 /nfs/dbraw/zinc/99/12/03/561991203.db2.gz WZGSOUQWRGYODQ-XFCCUVRLSA-N 1 1 504.540 0.408 1 0 KCAFMO NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(C(=O)[C@H](N)Cc3cc4ccccc4[nH]3)CC(=O)N21)C(=O)c1nccs1 ZINC000029126146 561998385 /nfs/dbraw/zinc/99/83/85/561998385.db2.gz PXCGDNSZEVZGDM-MXNKGDRCSA-N 1 1 593.714 0.327 1 0 KCAFMO COC(=O)CCCCCNC(=O)[C@H](CCCC[N@H+]1C[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO)NS(=O)(=O)c1cccc2c1cccc2N(C)C ZINC000029126833 561999051 /nfs/dbraw/zinc/99/90/51/561999051.db2.gz KIAVOUPXBIKGEF-FIUGHRCFSA-N 1 1 652.811 0.332 1 0 KCAFMO COC(=O)CCCCCNC(=O)[C@H](CCCC[N@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)NS(=O)(=O)c1cccc2c1cccc2N(C)C ZINC000029126878 561999032 /nfs/dbraw/zinc/99/90/32/561999032.db2.gz KIAVOUPXBIKGEF-PBLQPZLJSA-N 1 1 652.811 0.332 1 0 KCAFMO CSCC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@]12Cc3ccc(O)cc3[C@@](C)(CC[N@H+]1C)[C@@H]2C)C(N)=O ZINC000029219379 562006911 /nfs/dbraw/zinc/00/69/11/562006911.db2.gz WFZKBMKXXAOYTC-IMPVNFSHSA-N 1 1 666.845 0.600 1 0 KCAFMO COC(=O)[C@@H](CSc1ccc(NC(C)=O)cc1)n1c(=O)n2n(c1=O)[C@H](C(=O)NCc1ccc(N)[nH+]c1C)C=CC2 ZINC000029224479 562007873 /nfs/dbraw/zinc/00/78/73/562007873.db2.gz UZTBDPDEEWGNAM-LEWJYISDSA-N 1 1 567.628 0.989 1 0 KCAFMO COC(=O)[C@H](CSc1ccc(NC(C)=O)cc1)n1c(=O)n2n(c1=O)[C@H](C(=O)NCc1ccc(N)[nH+]c1C)C=CC2 ZINC000029224484 562007844 /nfs/dbraw/zinc/00/78/44/562007844.db2.gz UZTBDPDEEWGNAM-SFTDATJTSA-N 1 1 567.628 0.989 1 0 KCAFMO COC(=O)[C@@H](CSc1ccc(NC(C)=O)cc1)n1c(=O)n2n(c1=O)[C@@H](C(=O)NCc1ccc(N)[nH+]c1C)C=CC2 ZINC000029224490 562007831 /nfs/dbraw/zinc/00/78/31/562007831.db2.gz UZTBDPDEEWGNAM-NHCUHLMSSA-N 1 1 567.628 0.989 1 0 KCAFMO COC(=O)[C@H](CSc1ccc(NC(C)=O)cc1)n1c(=O)n2n(c1=O)[C@@H](C(=O)NCc1ccc(N)[nH+]c1C)C=CC2 ZINC000029224495 562007816 /nfs/dbraw/zinc/00/78/16/562007816.db2.gz UZTBDPDEEWGNAM-RTWAWAEBSA-N 1 1 567.628 0.989 1 0 KCAFMO COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C[C@@H](O)C[C@@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)C(C)C ZINC000029229039 562008987 /nfs/dbraw/zinc/00/89/87/562008987.db2.gz HLLVGQRVFKYVAZ-XTPWPRAMSA-N 1 1 586.734 0.993 1 0 KCAFMO COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C[C@H](O)C[C@@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)C(C)C ZINC000029229047 562008981 /nfs/dbraw/zinc/00/89/81/562008981.db2.gz HLLVGQRVFKYVAZ-HOJFNWINSA-N 1 1 586.734 0.993 1 0 KCAFMO COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C[C@@H](O)C[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)C(C)C ZINC000029229054 562009027 /nfs/dbraw/zinc/00/90/27/562009027.db2.gz HLLVGQRVFKYVAZ-IYBBNNOUSA-N 1 1 586.734 0.993 1 0 KCAFMO COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C[C@H](O)C[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)C(C)C ZINC000029229062 562009011 /nfs/dbraw/zinc/00/90/11/562009011.db2.gz HLLVGQRVFKYVAZ-MXEJUDAGSA-N 1 1 586.734 0.993 1 0 KCAFMO COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)C[C@@H](O)C[C@@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)C(C)C ZINC000029236747 562009781 /nfs/dbraw/zinc/00/97/81/562009781.db2.gz HLLVGQRVFKYVAZ-NYZPJPFGSA-N 1 1 586.734 0.993 1 0 KCAFMO COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)C[C@H](O)C[C@@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)C(C)C ZINC000029236754 562009758 /nfs/dbraw/zinc/00/97/58/562009758.db2.gz HLLVGQRVFKYVAZ-VRCQNKPTSA-N 1 1 586.734 0.993 1 0 KCAFMO COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)C[C@@H](O)C[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)C(C)C ZINC000029236762 562009766 /nfs/dbraw/zinc/00/97/66/562009766.db2.gz HLLVGQRVFKYVAZ-DPHMXHQSSA-N 1 1 586.734 0.993 1 0 KCAFMO COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)C[C@H](O)C[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)C(C)C ZINC000029236769 562009790 /nfs/dbraw/zinc/00/97/90/562009790.db2.gz HLLVGQRVFKYVAZ-WZCHVDBHSA-N 1 1 586.734 0.993 1 0 KCAFMO CC[C@H](C)[C@H](NC(=O)[C@H]1CCC[N@H+]1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)OC ZINC000029473680 562026074 /nfs/dbraw/zinc/02/60/74/562026074.db2.gz MRGMYFNMOQANPK-XOVMBACQSA-N 1 1 674.840 0.154 1 0 KCAFMO CCOC(=O)/C=C/C(=O)NCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000029487133 562028581 /nfs/dbraw/zinc/02/85/81/562028581.db2.gz BETPUVKFBBSJOM-VPCBFDBUSA-N 1 1 525.602 0.677 1 0 KCAFMO COC(=O)C[C@H](SC[C@H]([NH3+])C(=O)[O-])C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000036221970 562051551 /nfs/dbraw/zinc/05/15/51/562051551.db2.gz PPTZLRVVMLVSKV-YGOKQZFRSA-N 1 1 575.684 0.518 1 0 KCAFMO COC(=O)C[C@@H](SC[C@H]([NH3+])C(=O)[O-])C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000036221972 562051578 /nfs/dbraw/zinc/05/15/78/562051578.db2.gz PPTZLRVVMLVSKV-YUTGDGLXSA-N 1 1 575.684 0.518 1 0 KCAFMO [NH3+]CCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ncccc2CNC(CO)CO)CC1 ZINC000036284744 562053373 /nfs/dbraw/zinc/05/33/73/562053373.db2.gz VWEANHVCEUQGDN-JOCHJYFZSA-N 1 1 553.491 0.556 1 0 KCAFMO CC(=O)N[C@H]1C[N@H+](CCCCCCNS(=O)(=O)c2cccc3c2cccc3N(C)C)[C@H](CO)[C@@H](O)[C@@H]1O ZINC000038156038 562068241 /nfs/dbraw/zinc/06/82/41/562068241.db2.gz MGNXWBAKPMUJLV-BKRIMNEDSA-N 1 1 536.695 0.648 1 0 KCAFMO Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[N@@H+](CCCc2c[nH]c3ccccc23)CC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O ZINC000039470874 562073009 /nfs/dbraw/zinc/07/30/09/562073009.db2.gz NBJDYKFSUAAWRE-RJGKEJCXSA-N 1 1 524.582 0.246 1 0 KCAFMO Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[N@H+](CCCc2c[nH]c3ccccc23)CC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O ZINC000039470874 562073008 /nfs/dbraw/zinc/07/30/08/562073008.db2.gz NBJDYKFSUAAWRE-RJGKEJCXSA-N 1 1 524.582 0.246 1 0 KCAFMO C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)OCCCNc4nc(N)nc(N)[nH+]4)cn1c32 ZINC000040393531 562073970 /nfs/dbraw/zinc/07/39/70/562073970.db2.gz SPQFJFDJEFPJKU-CYBMUJFWSA-N 1 1 527.561 0.854 1 0 KCAFMO C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)OCCCNc4nc(N)nc(N)[nH+]4)cn1c32 ZINC000040393532 562073893 /nfs/dbraw/zinc/07/38/93/562073893.db2.gz SPQFJFDJEFPJKU-ZDUSSCGKSA-N 1 1 527.561 0.854 1 0 KCAFMO CCOC(=O)c1sc([N-]c2nc(N3CCC([NH+](C)C)CC3)cc(N3CC[NH2+][C@H](C(N)=O)C3)n2)nc1C ZINC000040422678 562075945 /nfs/dbraw/zinc/07/59/45/562075945.db2.gz KNESPDCWRWRWAG-INIZCTEOSA-N 1 1 517.660 0.956 1 0 KCAFMO CCOC(=O)c1sc([N-]c2nc(N3CCC([NH+](C)C)CC3)cc(N3CC[NH2+][C@@H](C(N)=O)C3)n2)nc1C ZINC000040422680 562075983 /nfs/dbraw/zinc/07/59/83/562075983.db2.gz KNESPDCWRWRWAG-MRXNPFEDSA-N 1 1 517.660 0.956 1 0 KCAFMO C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCCCNc4nc(N)nc(N)[nH+]4)cn1c32 ZINC000040866191 562081396 /nfs/dbraw/zinc/08/13/96/562081396.db2.gz GNWVHSBVDDUBQF-CYBMUJFWSA-N 1 1 526.577 0.427 1 0 KCAFMO C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCCCNc4nc(N)nc(N)[nH+]4)cn1c32 ZINC000040866193 562081389 /nfs/dbraw/zinc/08/13/89/562081389.db2.gz GNWVHSBVDDUBQF-ZDUSSCGKSA-N 1 1 526.577 0.427 1 0 KCAFMO COCC(C)(COC)NC(=O)[C@@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@@H](O5)C1=O ZINC000043151066 562646378 /nfs/dbraw/zinc/64/63/78/562646378.db2.gz CSTPOZVPOSMAKA-AZQHNUNKSA-N 1 1 500.592 0.919 1 0 KCAFMO COCCOc1nc2c([nH]c(=O)n2CCCN(Cc2ccc(CC(=O)OC)cc2)C(=O)CN2CC[NH+](C)CC2)c(N)n1 ZINC000044351919 562654889 /nfs/dbraw/zinc/65/48/89/562654889.db2.gz KJASIFRODXFHPR-UHFFFAOYSA-N 1 1 584.678 0.109 1 0 KCAFMO CCN(CC)c1nc2c(nc(SCC(=O)NCCCNC(N)=[NH2+])n2CCNc2ncnc3[nH]cnc32)c(C)n1 ZINC000044361776 562655767 /nfs/dbraw/zinc/65/57/67/562655767.db2.gz YOTPPGAYRKYOQB-UHFFFAOYSA-N 1 1 554.689 0.841 1 0 KCAFMO CCN(CC)c1nc2c(nc(SCC(=O)NCCNC(N)=[NH2+])n2CCNc2ncnc3[nH]cnc32)c(C)n1 ZINC000044387453 562656092 /nfs/dbraw/zinc/65/60/92/562656092.db2.gz CFHBIYMRQLWELL-UHFFFAOYSA-N 1 1 540.662 0.451 1 0 KCAFMO CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc1ccccc1 ZINC000045300524 562660427 /nfs/dbraw/zinc/66/04/27/562660427.db2.gz JMXZBJCIZHMZRJ-OALUTQOASA-N 1 1 500.604 0.910 1 0 KCAFMO O=C(NCCOCCOCCO)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000049036770 562663635 /nfs/dbraw/zinc/66/36/35/562663635.db2.gz KPGXFXMFAOPQEN-JXHGYLODSA-N 1 1 516.591 0.934 1 0 KCAFMO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C/C=C/c1ccccc1)C(N)=O ZINC000049677814 562668357 /nfs/dbraw/zinc/66/83/57/562668357.db2.gz KVHVZQKGTVCTQW-SGNAOXBASA-N 1 1 601.712 0.501 1 0 KCAFMO COc1ccc(C=CC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CCCNC(N)=[NH2+])C(N)=O)cc1 ZINC000049677817 562668377 /nfs/dbraw/zinc/66/83/77/562668377.db2.gz JYNLYZMGADFMLF-KYZCJBLDSA-N 1 1 617.711 0.120 1 0 KCAFMO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1ccc2cc(O)ccc2c1)C(N)=O ZINC000049677915 562668388 /nfs/dbraw/zinc/66/83/88/562668388.db2.gz DLOCVLGKPMETOO-PFBJBMPXSA-N 1 1 627.706 0.570 1 0 KCAFMO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C=Cc1ccccc1F)C(N)=O ZINC000049678015 562668429 /nfs/dbraw/zinc/66/84/29/562668429.db2.gz TUKHJSCGQURWQQ-ZLBSISGLSA-N 1 1 605.675 0.250 1 0 KCAFMO COc1ccccc1C=CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCNC(N)=[NH2+])C(N)=O ZINC000049678193 562668487 /nfs/dbraw/zinc/66/84/87/562668487.db2.gz POHSNDLUDBIGIE-YIQBPBSRSA-N 1 1 617.711 0.120 1 0 KCAFMO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C=Cc1cccc(Cl)c1)C(N)=O ZINC000049678265 562668457 /nfs/dbraw/zinc/66/84/57/562668457.db2.gz SZZWCXOBVKSYFY-ZUQJSNLJSA-N 1 1 622.130 0.765 1 0 KCAFMO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C=Cc1ccc(Cl)cc1)C(N)=O ZINC000049678688 562668605 /nfs/dbraw/zinc/66/86/05/562668605.db2.gz CVVWWYJPDWRAEB-FULHUOFVSA-N 1 1 622.130 0.765 1 0 KCAFMO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C=Cc1ccc(F)cc1F)C(N)=O ZINC000049679237 562668798 /nfs/dbraw/zinc/66/87/98/562668798.db2.gz RJVMIMYECFLWOD-DJZHUYDLSA-N 1 1 623.665 0.389 1 0 KCAFMO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C=CC=Cc1ccc2c(c1)OCO2)C(N)=O ZINC000049679599 562668920 /nfs/dbraw/zinc/66/89/20/562668920.db2.gz ULZMJZCJOFMASA-IEBLYCLDSA-N 1 1 657.732 0.396 1 0 KCAFMO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(F)=Cc1ccccc1)C(N)=O ZINC000049679610 562668904 /nfs/dbraw/zinc/66/89/04/562668904.db2.gz VORCDWUGXBEFDJ-OJGSOMIXSA-N 1 1 605.675 0.408 1 0 KCAFMO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCC(=O)c1ccccc1)C(N)=O ZINC000049679613 562668915 /nfs/dbraw/zinc/66/89/15/562668915.db2.gz PLXFBHOHFXMKET-SDHSZQHLSA-N 1 1 617.711 0.061 1 0 KCAFMO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCCCc1ccc2c(c1)OCO2)C(N)=O ZINC000049679616 562668940 /nfs/dbraw/zinc/66/89/40/562668940.db2.gz XCKTVJBOBVHJMA-CYXNTTPDSA-N 1 1 661.764 0.540 1 0 KCAFMO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C=CC=Cc1ccccc1)C(N)=O ZINC000049679955 562669043 /nfs/dbraw/zinc/66/90/43/562669043.db2.gz RHOWSTRIYYLBAZ-UWMJZSKHSA-N 1 1 613.723 0.667 1 0 KCAFMO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCCc1ccccc1)C(N)=O ZINC000049680044 562669110 /nfs/dbraw/zinc/66/91/10/562669110.db2.gz PZZOHVGUHARWRP-CYXNTTPDSA-N 1 1 603.728 0.421 1 0 KCAFMO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C=Cc1ccccc1)C(N)=O ZINC000049680048 562669080 /nfs/dbraw/zinc/66/90/80/562669080.db2.gz ZCUHKWDCXXFSBL-YIQBPBSRSA-N 1 1 587.685 0.111 1 0 KCAFMO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCC(=O)c1ccc(F)cc1)C(N)=O ZINC000049680306 562669175 /nfs/dbraw/zinc/66/91/75/562669175.db2.gz GCGOAZRZURMILC-SDHSZQHLSA-N 1 1 635.701 0.200 1 0 KCAFMO COc1ccc(C=CC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CCCNC(N)=[NH2+])C(N)=O)cc1 ZINC000049694490 562669396 /nfs/dbraw/zinc/66/93/96/562669396.db2.gz JYNLYZMGADFMLF-DFQJRSOHSA-N 1 1 617.711 0.120 1 0 KCAFMO NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000049746266 562674333 /nfs/dbraw/zinc/67/43/33/562674333.db2.gz NYOUWNQJCVZGBR-ZVVXMFRTSA-N 1 1 653.788 0.726 1 0 KCAFMO [NH3+]CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1 ZINC000049775118 562678886 /nfs/dbraw/zinc/67/88/86/562678886.db2.gz WDJIOEGFXRGYCZ-ZEQRLZLVSA-N 1 1 566.615 0.689 1 0 KCAFMO [NH3+]CCCC[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)NC1CCCCC1 ZINC000049777411 562679996 /nfs/dbraw/zinc/67/99/96/562679996.db2.gz ZXQQGMAHUGFFNB-GSDHBNRESA-N 1 1 583.734 0.610 1 0 KCAFMO C[N@@H+](CCN1C(=O)CC[C@@H](N2C(=O)c3ccccc3C2=O)C1=O)CCN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O ZINC000049777690 562680412 /nfs/dbraw/zinc/68/04/12/562680412.db2.gz RWTMIVASXVDCTO-ZRZAMGCNSA-N 1 1 599.600 0.546 1 0 KCAFMO NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)CCCCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000049778350 562681244 /nfs/dbraw/zinc/68/12/44/562681244.db2.gz NKDXCOMNRCSRHU-MLMSKLGMSA-N 1 1 739.882 0.812 1 0 in-vivo KCAFMO NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)CCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000049778389 562681291 /nfs/dbraw/zinc/68/12/91/562681291.db2.gz IYMUEULNOLBKRK-RRGQHJHPSA-N 1 1 711.828 0.031 1 0 in-vivo KCAFMO O=C(NC1CC1)[C@H]1O[C@@H](n2cnc3c2ncnc3NCCc2cn(CC[NH+]3CCOCC3)c3ccccc23)[C@H](O)[C@@H]1O ZINC000049785339 562683955 /nfs/dbraw/zinc/68/39/55/562683955.db2.gz ZFQSSPPDZXAZRM-APSVEGKFSA-N 1 1 576.658 0.666 1 0 KCAFMO [NH3+]CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1 ZINC000049793094 562684609 /nfs/dbraw/zinc/68/46/09/562684609.db2.gz UCVZSNQZCAJNSD-GOTSBHOMSA-N 1 1 552.588 0.298 1 0 KCAFMO CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1cnc[nH]1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1 ZINC000049793783 562685183 /nfs/dbraw/zinc/68/51/83/562685183.db2.gz RFDNVVJBQUZHDH-ZWWPDORQSA-N 1 1 730.831 0.046 1 0 KCAFMO CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)C(=O)[O-] ZINC000049833256 562687635 /nfs/dbraw/zinc/68/76/35/562687635.db2.gz RPADRBKCRCLQJX-LROMGURASA-N 1 1 713.972 0.339 1 0 KCAFMO CC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000049841297 562688222 /nfs/dbraw/zinc/68/82/22/562688222.db2.gz OHBCPCNJWIQQPW-ZWDYZTTJSA-N 1 1 735.850 0.780 1 0 in-vivo KCAFMO COC(=O)/C=C/[C@H](CC(C)C)NC(=O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)C(=O)NC(=O)[C@@H]([NH3+])C(C)C)C(N)=O ZINC000049844792 562688643 /nfs/dbraw/zinc/68/86/43/562688643.db2.gz IAYNUBXUQUILHS-XQIKNGPFSA-N 1 1 652.834 0.816 1 0 KCAFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000049872458 562690027 /nfs/dbraw/zinc/69/00/27/562690027.db2.gz MMUWWLSBKXUHNW-IHZBLBIESA-N 1 1 741.898 0.924 1 0 KCAFMO CC(C)(C)NC(=O)[C@@H]1C[C@@H](O)C[N@H+]1C[C@@H](O)CNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000049877767 562690293 /nfs/dbraw/zinc/69/02/93/562690293.db2.gz LCVYCCGSRMTKOI-DWEANLPTSA-N 1 1 682.888 0.667 1 0 KCAFMO CC(C)(C)NC(=O)[C@@H]1C[C@@H](O)C[N@@H+]1C[C@@H](O)CNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000049877767 562690292 /nfs/dbraw/zinc/69/02/92/562690292.db2.gz LCVYCCGSRMTKOI-DWEANLPTSA-N 1 1 682.888 0.667 1 0 KCAFMO CC(C)(C)NC(=O)[C@@H]1C[C@@H](O)C[N@H+]1C[C@H](O)CNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000049877770 562690286 /nfs/dbraw/zinc/69/02/86/562690286.db2.gz LCVYCCGSRMTKOI-ITYWIWFRSA-N 1 1 682.888 0.667 1 0 KCAFMO CC(C)(C)NC(=O)[C@@H]1C[C@@H](O)C[N@@H+]1C[C@H](O)CNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000049877770 562690285 /nfs/dbraw/zinc/69/02/85/562690285.db2.gz LCVYCCGSRMTKOI-ITYWIWFRSA-N 1 1 682.888 0.667 1 0 KCAFMO CC(=S)NCCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000049878277 562690496 /nfs/dbraw/zinc/69/04/96/562690496.db2.gz LYLDBRLNZBAPEA-CMOCDZPBSA-N 1 1 582.772 0.101 1 0 KCAFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000049878600 562690666 /nfs/dbraw/zinc/69/06/66/562690666.db2.gz ZUBCUEXAMNVTMP-FKWFRFQNSA-N 1 1 720.235 0.280 1 0 KCAFMO COC(=O)CCCCCNC(=O)[C@H](CCCC[N@H+]1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO)NS(=O)(=O)c1cccc2c1cccc2N(C)C ZINC000049898133 562692241 /nfs/dbraw/zinc/69/22/41/562692241.db2.gz KIAVOUPXBIKGEF-SSPCLOMZSA-N 1 1 652.811 0.332 1 0 KCAFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1cccc(Cl)c1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000049899387 562693059 /nfs/dbraw/zinc/69/30/59/562693059.db2.gz UKEQUTYGNFBBKH-FKWFRFQNSA-N 1 1 720.235 0.280 1 0 KCAFMO NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)CCCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000049938274 562695177 /nfs/dbraw/zinc/69/51/77/562695177.db2.gz UGZCETYTNPGFGN-XFBWMNOSSA-N 1 1 725.855 0.421 1 0 KCAFMO NC(=[NH2+])NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCCCCC(=O)Nc1ccccc1N)C(=O)Nc1ccccc1N ZINC000058586402 562700278 /nfs/dbraw/zinc/70/02/78/562700278.db2.gz VEQAODWCBATLTK-REWPJTCUSA-N 1 1 582.710 0.570 1 0 KCAFMO O=C(NCc1ccc(F)cc1)c1nc2c(N3CCCS3(=O)=O)cc(N3CC[NH2+]CC3)cn2c(=O)c1O ZINC000064541180 562707815 /nfs/dbraw/zinc/70/78/15/562707815.db2.gz SCSIVVQNVYXHKX-UHFFFAOYSA-N 1 1 516.555 0.419 1 0 KCAFMO COc1c(C)c2c(c(O)c1C/C=C(\C)C[NH2+]Cn1cc(OC[C@@H]3O[C@H](n4cnc5c4ncnc5N)[C@@H](O)[C@H]3O)nn1)C(=O)OC2 ZINC000066073824 562709548 /nfs/dbraw/zinc/70/95/48/562709548.db2.gz HKFKMRKJQZUMMG-OZXAFPNGSA-N 1 1 623.627 0.127 1 0 KCAFMO COc1c(C)c2c(c(O)c1C/C=C(\C)C[NH2+]Cc1cn(C[C@@H]3O[C@H](n4cnc5c4ncnc5N)[C@@H](O)[C@H]3O)nn1)C(=O)OC2 ZINC000066078135 562710395 /nfs/dbraw/zinc/71/03/95/562710395.db2.gz SNFQZPUVORYYMX-ZHDVMFHKSA-N 1 1 607.628 0.291 1 0 KCAFMO C[NH+]1CCN(C(=O)CNC(=O)Nc2nc3ccc(-c4cncc(S(=O)(=O)NC(C)(C)C)c4)cn3n2)CC1 ZINC000068245760 562716110 /nfs/dbraw/zinc/71/61/10/562716110.db2.gz HYIDZNMZGFEUTQ-UHFFFAOYSA-N 1 1 529.627 0.764 1 0 KCAFMO CC[N@H+]1C[C@]2(OC(=O)c3ccccc3N)CC[C@H](OC)[C@@]34[C@@H]2C[C@@](O)([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@]4(O)[C@]1(O)[C@H]2OC ZINC000070454694 560048201 /nfs/dbraw/zinc/04/82/01/560048201.db2.gz RWSQAGKPXAUFSH-JTQVAZNMSA-N 1 1 574.671 0.075 1 0 biogenic,in-vitro KCAFMO COc1c(C)c2c(c(O)c1C/C=C(\C)C[NH2+]Cc1cn(C[C@H]3O[C@@H](n4cnc5c4ncnc5N)[C@H](O)[C@@H]3O)nn1)C(=O)OC2 ZINC000070672930 562716509 /nfs/dbraw/zinc/71/65/09/562716509.db2.gz SNFQZPUVORYYMX-WDLZNNHFSA-N 1 1 607.628 0.291 1 0 KCAFMO COc1cc(O)c2c(c1Br)C(=O)OCC(=O)NCC(=O)N[C@H](c1nc(C[NH3+])no1)CSC2 ZINC000071280909 562716614 /nfs/dbraw/zinc/71/66/14/562716614.db2.gz BJZSEUJLBAUEHQ-VIFPVBQESA-N 1 1 530.357 0.382 1 0 KCAFMO NCC[NH2+]CCNC(=O)COc1ccc(CCCn2ncc3c4nc(-c5ccco5)nn4c(N)nc32)cc1 ZINC000071340472 562719759 /nfs/dbraw/zinc/71/97/59/562719759.db2.gz FVDKKXZJHQXIAF-UHFFFAOYSA-N 1 1 518.582 0.992 1 0 KCAFMO NC(=O)C[C@H]([NH3+])C(=O)N1C[C@@H](C(=O)NCCc2c[nH]c3ccccc23)[C@H](C(=O)NCCc2c[nH]c3ccccc23)C1 ZINC000072117142 562723345 /nfs/dbraw/zinc/72/33/45/562723345.db2.gz WERZDXATBCDCAS-SMIHKQSGSA-N 1 1 557.655 0.944 1 0 KCAFMO C[C@@H](O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCNC(N)=[NH2+])C(=O)Cc1ccccc1 ZINC000072170911 562730399 /nfs/dbraw/zinc/73/03/99/562730399.db2.gz ILYWUIPCXGUYEK-HGAHBTBJSA-N 1 1 526.638 0.078 1 0 KCAFMO NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(=O)N2CCNCC2)NS(=O)(=O)Cc2ccccc2)cc1 ZINC000072178389 562732044 /nfs/dbraw/zinc/73/20/44/562732044.db2.gz VMWSTSFZJLCRPU-RPBOFIJWSA-N 1 1 597.742 0.278 1 0 KCAFMO NC(=[NH2+])NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)[C@H](CC(=O)[O-])NCc1ccc(C(N)=[NH2+])cc1 ZINC000072178763 562732172 /nfs/dbraw/zinc/73/21/72/562732172.db2.gz JCMLGDHLWHMJCR-UXHICEINSA-N 1 1 531.639 0.224 1 0 KCAFMO O=C1COc2ccc(CNC3CC[NH+](CCN4C(=O)COc5ccc(-n6cnnn6)cc54)CC3)nc2N1 ZINC000072179691 562732383 /nfs/dbraw/zinc/73/23/83/562732383.db2.gz WMCQCTQIIKAREG-UHFFFAOYSA-N 1 1 505.539 0.368 1 0 KCAFMO COc1ccc(-c2cc3c(nn2)c(N2CC[NH+](CCO)CC2)nc(=O)n3CCOCC(F)(F)F)cn1 ZINC000073196289 562735098 /nfs/dbraw/zinc/73/50/98/562735098.db2.gz JCYNZPANZUHPCY-UHFFFAOYSA-N 1 1 509.489 0.950 1 0 KCAFMO CCOC(=O)CNC(=O)[C@H](CSC[C@H]1c2ccccc2NC1=O)NC(=O)CC[C@H]([NH3+])C(=O)OCC ZINC000073351204 562738240 /nfs/dbraw/zinc/73/82/40/562738240.db2.gz UEMBEZXMESBOKE-BQFCYCMXSA-N 1 1 508.597 0.290 1 0 KCAFMO 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)NC(C)(C)Cc1cc(F)cc(F)c1 ZINC000082164857 562741295 /nfs/dbraw/zinc/74/12/95/562741295.db2.gz PQIQYFPRBOLZBV-ZJOUEHCJSA-N 1 1 639.676 0.759 1 0 KCAFMO Cc1[nH+]c(NCCNS(C)(=O)=O)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1 ZINC000084596532 562743695 /nfs/dbraw/zinc/74/36/95/562743695.db2.gz LFIFSNWJXGKGTL-FOZNTRSISA-N 1 1 508.626 0.537 1 0 KCAFMO NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000084652201 562746448 /nfs/dbraw/zinc/74/64/48/562746448.db2.gz NRDPNHFRRWANSW-BLVAWXTGSA-N 1 1 586.693 0.131 1 0 KCAFMO CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCC[NH3+])C(N)=O ZINC000084652974 562746738 /nfs/dbraw/zinc/74/67/38/562746738.db2.gz JLDJARVXWQALBQ-VEYUFSJPSA-N 1 1 552.720 0.914 1 0 KCAFMO COC[C@@]12CC[C@H](OC)[C@]34[C@@H]([C@H]([C@H](OC)[C@@H]31)[C@]1(OC(C)=O)[C@H]3[C@@H](OC(=O)c5ccccc5)[C@](O)(C[C@]34O)[C@@H](OC)[C@@H]1O)[N@@H+](C)C2 ZINC000084705227 562749910 /nfs/dbraw/zinc/74/99/10/562749910.db2.gz SVUMJTTZPBISDC-AEOQHMDXSA-N 1 1 631.719 0.402 1 0 KCAFMO CC[N@H+]1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@]3([C@@H](OC)C[C@H]2O)[C@]1(O)C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(OC(C)=O)C[C@@H]2OC ZINC000084728531 562751452 /nfs/dbraw/zinc/75/14/52/562751452.db2.gz CGZHYEVMXJQEBH-WQOHFQQVSA-N 1 1 645.746 0.792 1 0 KCAFMO C[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(F)cc1 ZINC000084759447 562752942 /nfs/dbraw/zinc/75/29/42/562752942.db2.gz HESSKXOHGGYIFY-JTQLPTLWSA-N 1 1 563.630 0.846 1 0 in-man KCAFMO CC[N@H+]1C[C@]2(OC(=O)c3ccccc3N)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@]5(O)[C@](O)(C[C@@H]6OC)[C@@](O)(C[C@@H]32)[C@@H]14 ZINC000085492413 560075223 /nfs/dbraw/zinc/07/52/23/560075223.db2.gz XQLNSFNGDUVVBU-LPPPWXCQSA-N 1 1 558.672 0.960 1 0 biogenic,in-vitro KCAFMO COC[C@]12C[N@@H+](C)[C@@H]3[C@@H]4[C@H](OC)[C@H]1[C@]3([C@@H]1C[C@@]3(O)[C@@H](OC(=O)c5ccccc5)[C@@H]1[C@]4(OC(C)=O)[C@H](O)[C@@H]3OC)[C@@H](OC)C[C@H]2O ZINC000095099202 565172467 /nfs/dbraw/zinc/17/24/67/565172467.db2.gz XUHJBXVYNBQQBD-NLOAWRMDSA-N 1 1 631.719 0.258 1 0 biogenic,in-vitro KCAFMO CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)C[NH3+])[C@@H]21)C3(C)C ZINC000095543291 562757180 /nfs/dbraw/zinc/75/71/80/562757180.db2.gz VFURDUFDOBAHEP-RJBFVQKBSA-N 1 1 760.834 0.905 1 0 KCAFMO CC(=O)O[C@@]12CO[C@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)C[NH3+])[C@@H]21)C3(C)C ZINC000095543292 562757192 /nfs/dbraw/zinc/75/71/92/562757192.db2.gz VFURDUFDOBAHEP-GPYZFLOHSA-N 1 1 760.834 0.905 1 0 KCAFMO CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)C[NH3+])[C@H]21)C3(C)C ZINC000095543293 562757186 /nfs/dbraw/zinc/75/71/86/562757186.db2.gz VFURDUFDOBAHEP-UZENTWPUSA-N 1 1 760.834 0.905 1 0 KCAFMO CC(=O)O[C@@]12CO[C@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)C[NH3+])[C@H]21)C3(C)C ZINC000095543294 562757183 /nfs/dbraw/zinc/75/71/83/562757183.db2.gz VFURDUFDOBAHEP-VWPDCATESA-N 1 1 760.834 0.905 1 0 KCAFMO C[C@H](N)C(=O)SCCO[P@@](=O)(COCCn1cnc2c1ncnc2N)OCCSC(=O)[C@H](C)[NH3+] ZINC000095543838 562757500 /nfs/dbraw/zinc/75/75/00/562757500.db2.gz JGCJLDKGZQDQLL-STQMWFEESA-N 1 1 535.589 0.823 1 0 KCAFMO C[C@H](N)C(=O)SCCO[P@](=O)(COCCn1cnc2c1ncnc2N)OCCSC(=O)[C@H](C)[NH3+] ZINC000095543838 562757499 /nfs/dbraw/zinc/75/74/99/562757499.db2.gz JGCJLDKGZQDQLL-STQMWFEESA-N 1 1 535.589 0.823 1 0 KCAFMO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CC(F)(F)F)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000095544642 562757740 /nfs/dbraw/zinc/75/77/40/562757740.db2.gz PRCMOLNMVBSDRO-LJWNLINESA-N 1 1 753.787 0.559 1 0 KCAFMO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000095545448 562758077 /nfs/dbraw/zinc/75/80/77/562758077.db2.gz VLXDEFRTAJLNNA-CUPIEXAXSA-N 1 1 761.888 0.849 1 0 KCAFMO CC(C)[C@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1 ZINC000095549027 562759696 /nfs/dbraw/zinc/75/96/96/562759696.db2.gz TZNXKLOMKLUDQH-JONZOVCNSA-N 1 1 770.896 0.970 1 0 KCAFMO CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CNC(=O)c1cc(O)ccc1O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1 ZINC000095549200 562759803 /nfs/dbraw/zinc/75/98/03/562759803.db2.gz FPFWTCHJRDMWFF-JONZOVCNSA-N 1 1 772.864 0.734 1 0 KCAFMO NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000095554601 562761290 /nfs/dbraw/zinc/76/12/90/562761290.db2.gz NRDPNHFRRWANSW-MGZIXWBVSA-N 1 1 586.693 0.131 1 0 KCAFMO NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000095555832 562761642 /nfs/dbraw/zinc/76/16/42/562761642.db2.gz NRDPNHFRRWANSW-ZZMHRXRUSA-N 1 1 586.693 0.131 1 0 KCAFMO NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000095556163 562761708 /nfs/dbraw/zinc/76/17/08/562761708.db2.gz NRDPNHFRRWANSW-XVYWXRPESA-N 1 1 586.693 0.131 1 0 KCAFMO CC[C@H](C)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)N[C@H]1CCCCNC1=O ZINC000095558901 562762571 /nfs/dbraw/zinc/76/25/71/562762571.db2.gz DTMJMLXQQIRKTC-NJLBDYGDSA-N 1 1 709.893 0.358 1 0 KCAFMO CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(N)=O ZINC000095577089 562770840 /nfs/dbraw/zinc/77/08/40/562770840.db2.gz KKWARMPHJUFXQB-NFGXINMFSA-N 1 1 624.787 0.515 1 0 KCAFMO CCCC[C@@H](C(N)=O)N1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O ZINC000095578094 562771144 /nfs/dbraw/zinc/77/11/44/562771144.db2.gz ZGMMELMXTXTHBD-PUHABZHSSA-N 1 1 636.798 0.741 1 0 KCAFMO CCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C ZINC000095579201 562771479 /nfs/dbraw/zinc/77/14/79/562771479.db2.gz IEAIMVXZKTUXNA-PUHABZHSSA-N 1 1 638.814 0.857 1 0 KCAFMO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](O)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000095610337 562784314 /nfs/dbraw/zinc/78/43/14/562784314.db2.gz XVPBPJWOKGRCPR-PRTBYXSSSA-N 1 1 791.914 0.210 1 0 KCAFMO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](O)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000095610338 562784292 /nfs/dbraw/zinc/78/42/92/562784292.db2.gz XVPBPJWOKGRCPR-ZZTWKDBPSA-N 1 1 791.914 0.210 1 0 KCAFMO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000095610430 562784394 /nfs/dbraw/zinc/78/43/94/562784394.db2.gz PJDCKQFLLOIVHJ-YRCZKMHPSA-N 1 1 747.861 0.920 1 0 KCAFMO NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NCCc2ccccc2)CNC(=O)/C=C/[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C1=O ZINC000095612219 562785348 /nfs/dbraw/zinc/78/53/48/562785348.db2.gz JYDJBTOFJONBCV-GHJSQQHHSA-N 1 1 807.953 0.342 1 0 KCAFMO NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](NCCc2ccccc2)CNC(=O)/C=C/[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C1=O ZINC000095612220 562785357 /nfs/dbraw/zinc/78/53/57/562785357.db2.gz JYDJBTOFJONBCV-ZVEVUFHYSA-N 1 1 807.953 0.342 1 0 KCAFMO NC(=O)C1CC[NH+](CC(=O)N[C@@H]2CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](Cc3ccccc3)CNC2=O)CC1 ZINC000095613013 562786008 /nfs/dbraw/zinc/78/60/08/562786008.db2.gz HHGHXNWCIDSTKU-WNWUTZSISA-N 1 1 748.885 0.852 1 0 KCAFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000095615642 562787419 /nfs/dbraw/zinc/78/74/19/562787419.db2.gz ULVZZVUTBBXNBL-FKWFRFQNSA-N 1 1 754.680 0.933 1 0 in-vivo KCAFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000095615940 562787660 /nfs/dbraw/zinc/78/76/60/562787660.db2.gz UDLFTFKLQRVSSE-FKWFRFQNSA-N 1 1 764.686 0.389 1 0 in-vivo KCAFMO NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000096318538 562796563 /nfs/dbraw/zinc/79/65/63/562796563.db2.gz RMLFNMMKVMFUDV-QORCZRPOSA-N 1 1 552.676 0.080 1 0 KCAFMO NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000096318539 562796556 /nfs/dbraw/zinc/79/65/56/562796556.db2.gz ORMXNEGLUNGZJQ-QORCZRPOSA-N 1 1 552.676 0.080 1 0 KCAFMO CC(C)[C@H](N)C(=O)OCO[P@@](=O)(COCCn1cnc2c1ncnc2N)OCOC(=O)[C@@H]([NH3+])C(C)C ZINC000096900364 562796853 /nfs/dbraw/zinc/79/68/53/562796853.db2.gz DUCRQWJRYQFILQ-GJZGRUSLSA-N 1 1 531.507 0.577 1 0 KCAFMO CC(C)[C@H](N)C(=O)OCO[P@](=O)(COCCn1cnc2c1ncnc2N)OCOC(=O)[C@@H]([NH3+])C(C)C ZINC000096900364 562796852 /nfs/dbraw/zinc/79/68/52/562796852.db2.gz DUCRQWJRYQFILQ-GJZGRUSLSA-N 1 1 531.507 0.577 1 0 KCAFMO CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2C[C@@H](OC(=O)[C@H](CCCC[NH3+])[NH+](C)C)CN2C(=O)[C@@H](CC(=O)[O-])NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O ZINC000096902575 562797501 /nfs/dbraw/zinc/79/75/01/562797501.db2.gz QMVHQFABXDTFRL-QQDPCNTGSA-N 1 1 782.940 0.412 1 0 KCAFMO NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CO)NC(=O)[C@@H]1Cc2ccccc2C[NH2+]1)C(=O)[O-] ZINC000096904284 562798214 /nfs/dbraw/zinc/79/82/14/562798214.db2.gz CPCZHAJHKALRQY-ZOQBBUQJSA-N 1 1 730.867 0.124 1 0 KCAFMO NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CO)NC(=O)[C@@H]1Cc2ccccc2C[NH2+]1)C(=O)[O-] ZINC000096904285 562798185 /nfs/dbraw/zinc/79/81/85/562798185.db2.gz CPCZHAJHKALRQY-VDXNIVNJSA-N 1 1 730.867 0.124 1 0 KCAFMO CCOC(=O)c1c(C)cc2nc(COC(=O)NCCOC(=O)C[NH3+])n(-c3ccccc3S(=O)(=O)NC)c(=O)c2c1C ZINC000096908005 562799277 /nfs/dbraw/zinc/79/92/77/562799277.db2.gz FCROIRHDEOOPGP-UHFFFAOYSA-N 1 1 589.627 0.815 1 0 KCAFMO NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)C(N)=O ZINC000096915709 562801058 /nfs/dbraw/zinc/80/10/58/562801058.db2.gz MTWCDXAMJTXKBP-ZVVXMFRTSA-N 1 1 653.788 0.726 1 0 KCAFMO CCCC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O ZINC000096915715 562801048 /nfs/dbraw/zinc/80/10/48/562801048.db2.gz RUOXNQGHBFJAES-JBXUNAHCSA-N 1 1 580.734 0.192 1 0 KCAFMO CC[C@H](C)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O ZINC000096916108 562801173 /nfs/dbraw/zinc/80/11/73/562801173.db2.gz OMMKRXHIRUOZHP-FUBBUTDDSA-N 1 1 580.734 0.048 1 0 KCAFMO CCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(C=C2SC(=O)[N-]C2=O)cc1)C(N)=O ZINC000096938067 562804440 /nfs/dbraw/zinc/80/44/40/562804440.db2.gz XDBKZTGXEHEECN-MBVSDOOSSA-N 1 1 645.787 0.146 1 0 KCAFMO CCOC(=O)CNC(=O)[C@H](CSC[C@@H]1c2ccccc2NC1=O)NC(=O)CC[C@H]([NH3+])C(=O)OCC ZINC000102937818 562813571 /nfs/dbraw/zinc/81/35/71/562813571.db2.gz UEMBEZXMESBOKE-RYRKJORJSA-N 1 1 508.597 0.290 1 0 KCAFMO Cc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CC[NH+](C)CC1 ZINC000103240171 562819387 /nfs/dbraw/zinc/81/93/87/562819387.db2.gz PTXJXFPWGGWVTB-KRWDZBQOSA-N 1 1 584.120 0.924 1 0 KCAFMO C=CC(=O)Nc1cc(N)nc(Sc2c(OC)nc(N3CC[NH+](CCOCCOCCOCCO)CC3)nc2OC)n1 ZINC000103254913 562820664 /nfs/dbraw/zinc/82/06/64/562820664.db2.gz FTCNNKAOOAINQJ-UHFFFAOYSA-N 1 1 594.695 0.306 1 0 KCAFMO C=CC(=O)Nc1cc(N)nc(Sc2c(OC)nc(N3CC[NH+](C)CC3)nc2OCCOCCOCCOCCO)n1 ZINC000103254917 562820692 /nfs/dbraw/zinc/82/06/92/562820692.db2.gz LEBPFKMLNYSTMR-UHFFFAOYSA-N 1 1 594.695 0.306 1 0 KCAFMO O=C(c1nn([C@@H]2CC[N@@H+](CCN3CCOCC3)C2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 ZINC000112941761 562825853 /nfs/dbraw/zinc/82/58/53/562825853.db2.gz HYFOWZDHZOPTAI-LJQANCHMSA-N 1 1 515.636 0.889 1 0 KCAFMO O=C(c1nn([C@@H]2CC[N@H+](CCN3CCOCC3)C2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 ZINC000112941761 562825852 /nfs/dbraw/zinc/82/58/52/562825852.db2.gz HYFOWZDHZOPTAI-LJQANCHMSA-N 1 1 515.636 0.889 1 0 KCAFMO O=C(c1nn([C@H]2CC[N@@H+](CCN3CCOCC3)C2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 ZINC000112941764 562825863 /nfs/dbraw/zinc/82/58/63/562825863.db2.gz HYFOWZDHZOPTAI-IBGZPJMESA-N 1 1 515.636 0.889 1 0 KCAFMO O=C(c1nn([C@H]2CC[N@H+](CCN3CCOCC3)C2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 ZINC000112941764 562825862 /nfs/dbraw/zinc/82/58/62/562825862.db2.gz HYFOWZDHZOPTAI-IBGZPJMESA-N 1 1 515.636 0.889 1 0 KCAFMO COc1c(OC[C@H](O)C[N@@H+]2C[C@H]3CC[C@@H](C2)O3)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21 ZINC000140737113 562833289 /nfs/dbraw/zinc/83/32/89/562833289.db2.gz HMUFSTPYKHDNFV-ZACQAIPSSA-N 1 1 522.566 0.164 1 0 KCAFMO COc1c(OC[C@H](O)C[N@H+]2C[C@H]3CC[C@@H](C2)O3)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21 ZINC000140737113 562833288 /nfs/dbraw/zinc/83/32/88/562833288.db2.gz HMUFSTPYKHDNFV-ZACQAIPSSA-N 1 1 522.566 0.164 1 0 KCAFMO C/C=C1\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H]([NH3+])[C@H](C)OC(=O)[C@H](C(C)C)NC1=O ZINC000150550237 562844571 /nfs/dbraw/zinc/84/45/71/562844571.db2.gz FFOZUEMRDZGLKQ-XZHNMPFCSA-N 1 1 642.798 0.819 1 0 KCAFMO CCOC(=O)C[C@H](NCCC[NH2+][C@@H](CC(=O)OCC)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC)[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC ZINC000150613655 562848731 /nfs/dbraw/zinc/84/87/31/562848731.db2.gz ICMHPLKAFJYHLW-YPDSROEASA-N 1 1 618.721 0.982 1 0 KCAFMO CCOC(=O)C[C@H](NCCC[NH2+][C@@H](CC(=O)OCC)[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC ZINC000150613655 562848730 /nfs/dbraw/zinc/84/87/30/562848730.db2.gz ICMHPLKAFJYHLW-YPDSROEASA-N 1 1 618.721 0.982 1 0 KCAFMO CCOC(=O)C[C@@H]([NH2+]CCCN[C@@H](CC(=O)OCC)[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC ZINC000150613658 562848743 /nfs/dbraw/zinc/84/87/43/562848743.db2.gz ICMHPLKAFJYHLW-MKPPHHLLSA-N 1 1 618.721 0.982 1 0 KCAFMO CCOC(=O)C[C@@H](NCCC[NH2+][C@@H](CC(=O)OCC)[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC ZINC000150613658 562848742 /nfs/dbraw/zinc/84/87/42/562848742.db2.gz ICMHPLKAFJYHLW-MKPPHHLLSA-N 1 1 618.721 0.982 1 0 KCAFMO CCOC(=O)C[C@@H]([NH2+]CCCN[C@@H](CC(=O)OCC)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC)[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC ZINC000150613661 562848727 /nfs/dbraw/zinc/84/87/27/562848727.db2.gz ICMHPLKAFJYHLW-RQOJCAEMSA-N 1 1 618.721 0.982 1 0 KCAFMO CCOC(=O)C[C@@H](NCCC[NH2+][C@@H](CC(=O)OCC)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC)[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC ZINC000150613661 562848726 /nfs/dbraw/zinc/84/87/26/562848726.db2.gz ICMHPLKAFJYHLW-RQOJCAEMSA-N 1 1 618.721 0.982 1 0 KCAFMO CCOC(=O)C[C@@H](NCCC[NH2+][C@H](CC(=O)OCC)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC)[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC ZINC000150613663 562848747 /nfs/dbraw/zinc/84/87/47/562848747.db2.gz ICMHPLKAFJYHLW-NAPZDYSLSA-N 1 1 618.721 0.982 1 0 KCAFMO CCOC(=O)C[C@@H](NCCC[NH2+][C@H](CC(=O)OCC)[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC ZINC000150613663 562848746 /nfs/dbraw/zinc/84/87/46/562848746.db2.gz ICMHPLKAFJYHLW-NAPZDYSLSA-N 1 1 618.721 0.982 1 0 KCAFMO CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[N@H+]1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)OC ZINC000161690829 562849214 /nfs/dbraw/zinc/84/92/14/562849214.db2.gz MRGMYFNMOQANPK-YYNHRMGXSA-N 1 1 674.840 0.154 1 0 KCAFMO COc1c(OC[C@H](O)C[N@@H+]2C[C@@H](C)O[C@@H](C)C2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21 ZINC000165896381 562850299 /nfs/dbraw/zinc/85/02/99/562850299.db2.gz GEQKWLXMUYPOJC-HLLBOEOZSA-N 1 1 524.582 0.410 1 0 KCAFMO COc1c(OC[C@H](O)C[N@H+]2C[C@@H](C)O[C@@H](C)C2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21 ZINC000165896381 562850298 /nfs/dbraw/zinc/85/02/98/562850298.db2.gz GEQKWLXMUYPOJC-HLLBOEOZSA-N 1 1 524.582 0.410 1 0 KCAFMO CO[C@H]1C=CC(C(=O)Nc2cccc(CNc3ncnc4c3=C[C@H](CN3CC[NH+](C)CC3)CC=4C(N)=O)c2)=CC1 ZINC000167002754 562850540 /nfs/dbraw/zinc/85/05/40/562850540.db2.gz XHXXOAPJDJYKTL-QPPBQGQZSA-N 1 1 543.672 0.612 1 0 KCAFMO CO[C@@H]1C=CC(C(=O)Nc2cccc(CNc3ncnc4c3=C[C@H](CN3CC[NH+](C)CC3)CC=4C(N)=O)c2)=CC1 ZINC000167002850 562850574 /nfs/dbraw/zinc/85/05/74/562850574.db2.gz XHXXOAPJDJYKTL-ZJSXRUAMSA-N 1 1 543.672 0.612 1 0 KCAFMO CO[C@H]1C=CC(C(=O)Nc2cccc(CNc3ncnc4c3=C[C@@H](CN3CC[NH+](C)CC3)CC=4C(N)=O)c2)=CC1 ZINC000167002938 562850562 /nfs/dbraw/zinc/85/05/62/562850562.db2.gz XHXXOAPJDJYKTL-URXFXBBRSA-N 1 1 543.672 0.612 1 0 KCAFMO CO[C@@H]1C=CC(C(=O)Nc2cccc(CNc3ncnc4c3=C[C@@H](CN3CC[NH+](C)CC3)CC=4C(N)=O)c2)=CC1 ZINC000167003011 562850553 /nfs/dbraw/zinc/85/05/53/562850553.db2.gz XHXXOAPJDJYKTL-XUZZJYLKSA-N 1 1 543.672 0.612 1 0 KCAFMO Cc1cccc(C)c1C[C@H](NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000169310028 562854610 /nfs/dbraw/zinc/85/46/10/562854610.db2.gz MMMRATAUUXFRID-CRNKYVSFSA-N 1 1 668.840 0.670 1 0 KCAFMO Cc1cc(C)c(C[C@H](NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-])c(C)c1 ZINC000169310031 562854612 /nfs/dbraw/zinc/85/46/12/562854612.db2.gz HKAQHNOFQGGZDF-XJYHXZFBSA-N 1 1 682.867 0.978 1 0 KCAFMO CCc1cccc(C)c1C[C@H](NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000169310036 562854608 /nfs/dbraw/zinc/85/46/08/562854608.db2.gz VPMPPAOHKTUTJH-XJYHXZFBSA-N 1 1 682.867 0.924 1 0 KCAFMO Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000169310039 562854618 /nfs/dbraw/zinc/85/46/18/562854618.db2.gz OZUVMQFMTPBKPC-JKWLULBVSA-N 1 1 679.823 0.534 1 0 KCAFMO COC(=O)[C@@H](C)N[P@](=O)(OC[C@@H]1C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1)Oc1ccc(C[C@@H]([NH3+])C(=O)OC)cc1 ZINC000169315203 562855778 /nfs/dbraw/zinc/85/57/78/562855778.db2.gz RYXLXFLTZMQFNZ-DACAFLLCSA-N 1 1 566.504 0.696 1 0 KCAFMO COC(=O)C[C@@H](SC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000169328221 562858283 /nfs/dbraw/zinc/85/82/83/562858283.db2.gz PPTZLRVVMLVSKV-PXSXBCPZSA-N 1 1 575.684 0.518 1 0 KCAFMO COC(=O)C[C@H](SC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000169328222 562858267 /nfs/dbraw/zinc/85/82/67/562858267.db2.gz PPTZLRVVMLVSKV-FAFAYDQZSA-N 1 1 575.684 0.518 1 0 KCAFMO CNC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000169328257 562858331 /nfs/dbraw/zinc/85/83/31/562858331.db2.gz LICDZWJWUUSBTF-OZMURRIBSA-N 1 1 699.846 0.403 1 0 KCAFMO CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(N)=O ZINC000169328357 562858315 /nfs/dbraw/zinc/85/83/15/562858315.db2.gz RVMSSFFOSSXWAV-QKUYTOGTSA-N 1 1 790.026 0.736 1 0 KCAFMO CC(C)C[C@H]([NH3+])C(=O)OCOC(=O)C1=C(CSc2nnnn2C)CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12 ZINC000169328463 562858363 /nfs/dbraw/zinc/85/83/63/562858363.db2.gz AGIBPFSWGZYNEA-ODULNIPZSA-N 1 1 605.699 0.107 1 0 KCAFMO Cn1nnnc1SCC1=C(C(=O)OCOC(=O)[C@@H]([NH3+])Cc2ccccc2)N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1 ZINC000169331907 562859063 /nfs/dbraw/zinc/85/90/63/562859063.db2.gz RWERUIHMEQWQGL-SEINPYIVSA-N 1 1 639.716 0.304 1 0 KCAFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1cccc2ccccc21)C(N)=O ZINC000169348388 562862174 /nfs/dbraw/zinc/86/21/74/562862174.db2.gz ZOSNQMLKRGKNRN-MBEDZMRZSA-N 1 1 696.813 0.298 1 0 KCAFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O ZINC000169349457 562862557 /nfs/dbraw/zinc/86/25/57/562862557.db2.gz VRQUIVOUDQMPCM-NFGXINMFSA-N 1 1 898.545 0.354 1 0 KCAFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O ZINC000169349465 562862579 /nfs/dbraw/zinc/86/25/79/562862579.db2.gz QZGVEZCPDSNBNU-NFGXINMFSA-N 1 1 807.094 0.403 1 0 KCAFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O ZINC000169349541 562862653 /nfs/dbraw/zinc/86/26/53/562862653.db2.gz SFUKGKYJKCDOSD-ZVBOOHQUSA-N 1 1 693.209 0.025 1 0 KCAFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N1Cc2ccccc2C[C@H]1C(N)=O ZINC000169349542 562862658 /nfs/dbraw/zinc/86/26/58/562862658.db2.gz SFUKGKYJKCDOSD-PUHABZHSSA-N 1 1 693.209 0.025 1 0 KCAFMO COCC(C)(COC)NC(=O)[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@@H](O5)C1=O ZINC000169694489 562865283 /nfs/dbraw/zinc/86/52/83/562865283.db2.gz CSTPOZVPOSMAKA-ADOCTWKDSA-N 1 1 500.592 0.919 1 0 KCAFMO CCOC(=O)CNC(=O)[C@H](CSC[C@H]1c2ccccc2NC1=O)NC(=O)CC[C@@H]([NH3+])C(=O)OCC ZINC000195463985 562871976 /nfs/dbraw/zinc/87/19/76/562871976.db2.gz UEMBEZXMESBOKE-JZXOWHBKSA-N 1 1 508.597 0.290 1 0 KCAFMO CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)C(=O)NCC(=O)N1CC[NH+](C(C)C)CC1 ZINC000204167610 562874395 /nfs/dbraw/zinc/87/43/95/562874395.db2.gz QYQZHNJGIGZGDH-KMDNEMHUSA-N 1 1 634.778 0.911 1 0 KCAFMO NC(=O)C[C@H](NC(=O)c1cc2c([nH]c1=O)C[C@]13CC[N@@H+](CC4CC4)[C@H](Cc4ccc(O)cc41)[C@@H]3C2)C(N)=O ZINC000218955352 562877945 /nfs/dbraw/zinc/87/79/45/562877945.db2.gz RHAIHBNTVZYFBZ-ZTFFSLEMSA-N 1 1 519.602 0.233 1 0 KCAFMO CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@@H](N)CC(N)=O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@H+]1CC1CC1)[C@H]2O5 ZINC000221251271 562878880 /nfs/dbraw/zinc/87/88/80/562878880.db2.gz KVHKBTACUKBPME-CUOIVDKJSA-N 1 1 510.635 0.936 1 0 KCAFMO CSCC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@]12Cc3ccc(O)cc3[C@@](C)(CC[N@H+]1C)[C@H]2C)C(N)=O ZINC000299846988 562889791 /nfs/dbraw/zinc/88/97/91/562889791.db2.gz WFZKBMKXXAOYTC-ZOGHMBFHSA-N 1 1 666.845 0.600 1 0 KCAFMO CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(NCC[NH+]2CCN(c4ccc(Cl)c(Cl)c4)CC2)nc3N)[C@H](O)[C@@H]1O ZINC000299855931 562891831 /nfs/dbraw/zinc/89/18/31/562891831.db2.gz CBDPEPRMHBCTEB-QPXQOZNCSA-N 1 1 580.477 0.705 1 0 KCAFMO CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(NCC[NH+]2CCN(c4cc(Cl)cc(Cl)c4)CC2)nc3N)[C@H](O)[C@@H]1O ZINC000299856975 562892056 /nfs/dbraw/zinc/89/20/56/562892056.db2.gz DJUDKDQJDINBSJ-QPXQOZNCSA-N 1 1 580.477 0.705 1 0 KCAFMO CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(NCC[NH+]2CCN(c4cccc(Cl)c4)CC2)nc3N)[C@H](O)[C@@H]1O ZINC000299859156 562892625 /nfs/dbraw/zinc/89/26/25/562892625.db2.gz HROCURHVTSOKAN-QPXQOZNCSA-N 1 1 546.032 0.051 1 0 KCAFMO CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(NCC[NH+]2CCN(c4ccc(Cl)cc4F)CC2)nc3N)[C@H](O)[C@@H]1O ZINC000299860598 562892982 /nfs/dbraw/zinc/89/29/82/562892982.db2.gz JJWGGTHCGBCFBM-QPXQOZNCSA-N 1 1 564.022 0.190 1 0 KCAFMO CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC[NH+](C)C)NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000299860716 562893026 /nfs/dbraw/zinc/89/30/26/562893026.db2.gz GZYUAPCXEAGHHQ-LSXSSXCESA-N 1 1 689.903 0.277 1 0 KCAFMO CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(NCC[NH+]2CCN(c4ccc(F)c(Cl)c4)CC2)nc3N)[C@H](O)[C@@H]1O ZINC000299863024 562893731 /nfs/dbraw/zinc/89/37/31/562893731.db2.gz OLGILINEDFSECC-QPXQOZNCSA-N 1 1 564.022 0.190 1 0 KCAFMO CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(NCC[NH+]2CCN(c4ccccc4C(F)(F)F)CC2)nc3N)[C@H](O)[C@@H]1O ZINC000299867398 562894900 /nfs/dbraw/zinc/89/49/00/562894900.db2.gz XXPCRZFQXJAQCO-QPXQOZNCSA-N 1 1 579.584 0.417 1 0 KCAFMO CC(C)C[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000473121706 562899447 /nfs/dbraw/zinc/89/94/47/562899447.db2.gz QUMYOVSCKLVGAB-MLCQCVOFSA-N 1 1 534.702 0.400 1 0 KCAFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](CC(N)=O)Cc1c[nH]c2ccccc12 ZINC000473130093 562900082 /nfs/dbraw/zinc/90/00/82/562900082.db2.gz JLPWHJZNGMNKQZ-ZPNBPFPUSA-N 1 1 699.817 0.017 1 0 KCAFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)Cc1ccccc1 ZINC000473130758 562900128 /nfs/dbraw/zinc/90/01/28/562900128.db2.gz LLXNMZKMMPPHTG-DFZCOPKLSA-N 1 1 699.817 0.017 1 0 KCAFMO CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)Cc1ccccc1 ZINC000473130760 562900120 /nfs/dbraw/zinc/90/01/20/562900120.db2.gz LLXNMZKMMPPHTG-GKIXMTHWSA-N 1 1 699.817 0.017 1 0 KCAFMO CC(C)C[C@H](NC(=O)C[C@@H](O)[C@H]1O[C@](C)(O)[C@H](C)[NH2+][C@H]1CC(N)=O)[C@@H]1Cc2cccc(O)c2C(=O)O1 ZINC000653848267 562915293 /nfs/dbraw/zinc/91/52/93/562915293.db2.gz ACRKBRUFZJUDCU-GGQSWBNKSA-N 1 1 507.584 0.085 1 0 KCAFMO CC(C)C[C@H](NC(=O)C[C@@H](O)[C@H]1O[C@](C)(O)[C@H](C)[NH2+][C@@H]1CC(N)=O)[C@@H]1Cc2cccc(O)c2C(=O)O1 ZINC000653848268 562915306 /nfs/dbraw/zinc/91/53/06/562915306.db2.gz ACRKBRUFZJUDCU-NQPQRDOFSA-N 1 1 507.584 0.085 1 0 KCAFMO CC(C)C[C@H](NC1=[NH+][C@@H](C)[C@@H](C(=O)NC(C)(C)C)N2CCC[C@H]12)C(=O)N[C@@H](CCCC[NH3+])C(=O)NCC(=O)[O-] ZINC000653876629 562916688 /nfs/dbraw/zinc/91/66/88/562916688.db2.gz IQGVVEGDYQECPF-UERWRGBPSA-N 1 1 551.733 0.354 1 0 KCAFMO C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(C)(=O)=O)Oc2ccc(NC(=O)CC[NH+]3CCOCC3)cc2C1=O ZINC000061947356 562704048 /nfs/dbraw/zinc/70/40/48/562704048.db2.gz YCHVEUQITJYTKK-NJNPRVFISA-N 1 1 526.656 0.459 3 0 KCAFMO C[C@@H](CO)N1C[C@H](C)[C@H](C[N@@H+](C)Cc2ccncc2)Oc2ccc(NC(=O)Cn3cnnn3)cc2CC1=O ZINC000072120084 562723969 /nfs/dbraw/zinc/72/39/69/562723969.db2.gz ZGEPXXQMCHJREW-JXQFQVJHSA-N 1 1 522.610 0.988 3 0 KCAFMO O=C(CC[C@H]1O[C@@H](n2cnc3c2ncnc3NC(=O)c2ccccc2)[C@H](O)[C@@H]1O)NCCC[NH+]1CCOCC1 ZINC000169304457 562853313 /nfs/dbraw/zinc/85/33/13/562853313.db2.gz LHYZUJSMSQENRV-IUVOSCESSA-N 1 1 539.593 0.317 3 0 KCAFMO CC[N@H+]1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@@]3([C@H]1C[C@@]3(O)[C@H](OC(=O)c5ccccc5)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]3OC)[C@@H](OC)C[C@H]2O ZINC000299847114 562889844 /nfs/dbraw/zinc/88/98/44/562889844.db2.gz XFSBVAOIAHNAPC-VLSIIOBVSA-N 1 1 645.746 0.648 3 0 in-man KCAFMO