smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@@H+]1CCc2c(sc3ncn(CC[NH+]4CCN(c5nccc6ccccc65)CC4)c(=O)c23)C1 ZINC000028529969 563068632 /nfs/dbraw/zinc/06/86/32/563068632.db2.gz PEZLPONMALCRDP-UHFFFAOYSA-N 2 2 460.607 2.816 1 0 JFAFLP C[N@H+]1CCc2c(sc3ncn(CC[NH+]4CCN(c5nccc6ccccc65)CC4)c(=O)c23)C1 ZINC000028529969 563068633 /nfs/dbraw/zinc/06/86/33/563068633.db2.gz PEZLPONMALCRDP-UHFFFAOYSA-N 2 2 460.607 2.816 1 0 JFAFLP C[N@@H+]1CCc2c(sc3ncn(CC[NH+]4CCN(c5cncc6ccccc65)CC4)c(=O)c23)C1 ZINC000028530466 563068783 /nfs/dbraw/zinc/06/87/83/563068783.db2.gz HIBUHKNMTZCDMF-UHFFFAOYSA-N 2 2 460.607 2.816 1 0 JFAFLP C[N@H+]1CCc2c(sc3ncn(CC[NH+]4CCN(c5cncc6ccccc65)CC4)c(=O)c23)C1 ZINC000028530466 563068784 /nfs/dbraw/zinc/06/87/84/563068784.db2.gz HIBUHKNMTZCDMF-UHFFFAOYSA-N 2 2 460.607 2.816 1 0 JFAFLP COc1ccc2ncc(F)c(CC[N@@H+]3C[C@@H](O)[C@@H](C[NH2+]Cc4ccc5oc(=O)ccc5c4)C3)c2n1 ZINC000045190961 563175711 /nfs/dbraw/zinc/17/57/11/563175711.db2.gz PHXIZJBFDRGEDE-PGRDOPGGSA-N 2 2 478.524 2.509 1 0 JFAFLP COc1ccc2ncc(F)c(CC[N@H+]3C[C@@H](O)[C@@H](C[NH2+]Cc4ccc5oc(=O)ccc5c4)C3)c2n1 ZINC000045190961 563175712 /nfs/dbraw/zinc/17/57/12/563175712.db2.gz PHXIZJBFDRGEDE-PGRDOPGGSA-N 2 2 478.524 2.509 1 0 JFAFLP COc1cc2[nH+]c(N3CCC([NH+]4CCCC4)CC3)nc(N[C@H]3CCCCNC3=O)c2cc1OC ZINC000045498556 563196284 /nfs/dbraw/zinc/19/62/84/563196284.db2.gz LZVUOUMRNBMWLB-IBGZPJMESA-N 2 2 468.602 2.792 1 0 JFAFLP COc1cc([C@@H]2c3cc4c(cc3[C@@H](CC[NH2+]CC[NH+](C)C)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000022940564 563019606 /nfs/dbraw/zinc/01/96/06/563019606.db2.gz DSLLYIHJPHJURD-GPSVJYLHSA-N 2 2 498.576 2.698 1 0 JFAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4ccc5c(c4)NC(=O)CO5)CC3)c2c1 ZINC000038471374 563134689 /nfs/dbraw/zinc/13/46/89/563134689.db2.gz ZSFFWCNXJDGECL-DEOSSOPVSA-N 2 2 462.550 2.862 1 0 JFAFLP CC1(C)NC(=[NH2+])NC(=[NH2+])N1c1ccc(OCc2cccc(C(=O)N3CCOCC3)c2)c(Cl)c1 ZINC000016955417 563013221 /nfs/dbraw/zinc/01/32/21/563013221.db2.gz ONJGKNXYPJVDSO-UHFFFAOYSA-N 2 2 470.961 2.577 1 0 JFAFLP Cc1ccc2ccc(NC(=O)CC[NH2+]CC[NH2+]CCC(=O)Nc3ccc4ccc(C)nc4n3)nc2n1 ZINC000028340034 563060315 /nfs/dbraw/zinc/06/03/15/563060315.db2.gz ZDLFJVYKVWEADX-UHFFFAOYSA-N 2 2 486.580 2.726 1 0 JFAFLP C[N@@H+]1CCc2c(sc3ncn(CC[NH+]4CCN(c5cc[nH+]c6ccccc65)CC4)c(=O)c32)C1 ZINC000028529901 563068548 /nfs/dbraw/zinc/06/85/48/563068548.db2.gz IXHFUNSVBJAYHP-UHFFFAOYSA-N 3 2 460.607 2.816 1 0 JFAFLP C[N@H+]1CCc2c(sc3ncn(CC[NH+]4CCN(c5cc[nH+]c6ccccc65)CC4)c(=O)c32)C1 ZINC000028529901 563068549 /nfs/dbraw/zinc/06/85/49/563068549.db2.gz IXHFUNSVBJAYHP-UHFFFAOYSA-N 3 2 460.607 2.816 1 0 JFAFLP C[N@@H+]1CCc2c(sc3ncn(CCN4CCN(c5cc[nH+]c6ccccc65)CC4)c(=O)c32)C1 ZINC000028529901 563068550 /nfs/dbraw/zinc/06/85/50/563068550.db2.gz IXHFUNSVBJAYHP-UHFFFAOYSA-N 2 2 460.607 2.816 1 0 JFAFLP C[N@H+]1CCc2c(sc3ncn(CCN4CCN(c5cc[nH+]c6ccccc65)CC4)c(=O)c32)C1 ZINC000028529901 563068551 /nfs/dbraw/zinc/06/85/51/563068551.db2.gz IXHFUNSVBJAYHP-UHFFFAOYSA-N 2 2 460.607 2.816 1 0 JFAFLP COc1cc(Cl)ccc1N1CC[NH+](CCn2cnc3sc4c(c3c2=O)CC[N@@H+](C)C4)CC1 ZINC000028530492 563068741 /nfs/dbraw/zinc/06/87/41/563068741.db2.gz QDMMSURIMGYFRS-UHFFFAOYSA-N 2 2 474.030 2.930 1 0 JFAFLP COc1cc(Cl)ccc1N1CC[NH+](CCn2cnc3sc4c(c3c2=O)CC[N@H+](C)C4)CC1 ZINC000028530492 563068742 /nfs/dbraw/zinc/06/87/42/563068742.db2.gz QDMMSURIMGYFRS-UHFFFAOYSA-N 2 2 474.030 2.930 1 0 JFAFLP C[N@@H+]1CCc2c(sc3ncn(CC[NH+]4CCN(c5ccc6ccccc6n5)CC4)c(=O)c23)C1 ZINC000028564328 563069148 /nfs/dbraw/zinc/06/91/48/563069148.db2.gz YXNUVHZNVXYVDN-UHFFFAOYSA-N 2 2 460.607 2.816 1 0 JFAFLP C[N@H+]1CCc2c(sc3ncn(CC[NH+]4CCN(c5ccc6ccccc6n5)CC4)c(=O)c23)C1 ZINC000028564328 563069149 /nfs/dbraw/zinc/06/91/49/563069149.db2.gz YXNUVHZNVXYVDN-UHFFFAOYSA-N 2 2 460.607 2.816 1 0 JFAFLP Cc1[nH]nc2cnc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc(OCC[NH+]5CCOCC5)c4)c3)cc12 ZINC000045298808 563185185 /nfs/dbraw/zinc/18/51/85/563185185.db2.gz CEKSYZRSNOXWHP-QFIPXVFZSA-N 2 2 488.592 2.988 1 0 JFAFLP COC(=O)c1c2c(sc1S(=O)(=O)NCC[NH+](C)C)C[N@@H+](C[C@@H](C)c1ccccc1)CC2 ZINC000045302683 563186642 /nfs/dbraw/zinc/18/66/42/563186642.db2.gz ZIBSVFOTSWVCOY-MRXNPFEDSA-N 2 2 465.641 2.536 1 0 JFAFLP COC(=O)c1c2c(sc1S(=O)(=O)NCC[NH+](C)C)C[N@H+](C[C@@H](C)c1ccccc1)CC2 ZINC000045302683 563186643 /nfs/dbraw/zinc/18/66/43/563186643.db2.gz ZIBSVFOTSWVCOY-MRXNPFEDSA-N 2 2 465.641 2.536 1 0 JFAFLP CCc1[nH+]c2ccc(C(=O)Nc3cccc(NS(C)(=O)=O)c3)cn2c1N(C)Cc1[nH+]ccn1C ZINC000061902251 563209955 /nfs/dbraw/zinc/20/99/55/563209955.db2.gz ISOIQWCIKVCEFF-UHFFFAOYSA-N 2 2 481.582 2.890 3 0 JFAFLP COc1cnc(-c2cc(Cl)ccc2F)nc1Nc1cc[nH+]cc1C(=O)NCC[NH2+]C[C@H](C)O ZINC000028822231 563081075 /nfs/dbraw/zinc/08/10/75/563081075.db2.gz RBWJHRYYFVUNCZ-ZDUSSCGKSA-N 2 2 474.924 2.784 1 0 JFAFLP CC[NH2+][C@H](C[NH2+][C@H](CN[C@H](C[NH3+])Cc1ccccc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1 ZINC000036216270 563124302 /nfs/dbraw/zinc/12/43/02/563124302.db2.gz MYNZAWXJBFSXFE-QKDODKLFSA-N 3 2 476.665 2.979 1 0 JFAFLP CC[NH2+][C@H](CN[C@H](C[NH2+][C@H](C[NH3+])Cc1ccccc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1 ZINC000036216270 563124304 /nfs/dbraw/zinc/12/43/04/563124304.db2.gz MYNZAWXJBFSXFE-QKDODKLFSA-N 3 2 476.665 2.979 1 0 JFAFLP COc1ccc(C[NH2+]C2CC[NH+](C)CC2)cc1-c1ccc(S(=O)(=O)NCC[NH+]2CCCC2)s1 ZINC000045323108 563188777 /nfs/dbraw/zinc/18/87/77/563188777.db2.gz JQHPBRBZPBOJPH-UHFFFAOYSA-N 3 2 492.711 2.982 1 0 JFAFLP C[C@@H](C[NH+]1CCN(C[C@H](c2ccc(F)cc2)N2CC[NH+](C)CC2)CC1)C(=O)c1ccc(O)cc1 ZINC000000726326 562919044 /nfs/dbraw/zinc/91/90/44/562919044.db2.gz SSBUZJIVVXJQMN-HFZDXXHNSA-N 2 2 468.617 2.956 1 0 JFAFLP C[N@@H+]1CCc2c(sc3ncn(CC[NH+]4CCN(c5cccc6cccnc65)CC4)c(=O)c23)C1 ZINC000001494477 562920394 /nfs/dbraw/zinc/92/03/94/562920394.db2.gz ATBLUNCHMMWNHV-UHFFFAOYSA-N 2 2 460.607 2.816 1 0 JFAFLP C[N@H+]1CCc2c(sc3ncn(CC[NH+]4CCN(c5cccc6cccnc65)CC4)c(=O)c23)C1 ZINC000001494477 562920395 /nfs/dbraw/zinc/92/03/95/562920395.db2.gz ATBLUNCHMMWNHV-UHFFFAOYSA-N 2 2 460.607 2.816 1 0 JFAFLP COc1cc([C@@H]2c3cc4c(cc3[C@@H](CC[NH2+]CC[NH+](C)C)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000022940567 563019567 /nfs/dbraw/zinc/01/95/67/563019567.db2.gz DSLLYIHJPHJURD-LPDOIZGMSA-N 2 2 498.576 2.698 1 0 JFAFLP CCc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(N)[nH+]c3)cc2)cc1 ZINC000026189770 563024338 /nfs/dbraw/zinc/02/43/38/563024338.db2.gz REYSXKCQMOFODI-NRFANRHFSA-N 2 2 470.595 2.599 1 0 JFAFLP C[N@@H+]1CCc2c(sc3ncn(CC[NH+]4CCN(c5cccc6ncccc65)CC4)c(=O)c23)C1 ZINC000028530335 563068641 /nfs/dbraw/zinc/06/86/41/563068641.db2.gz QDKHAYSBQKAJRQ-UHFFFAOYSA-N 2 2 460.607 2.816 1 0 JFAFLP C[N@H+]1CCc2c(sc3ncn(CC[NH+]4CCN(c5cccc6ncccc65)CC4)c(=O)c23)C1 ZINC000028530335 563068642 /nfs/dbraw/zinc/06/86/42/563068642.db2.gz QDKHAYSBQKAJRQ-UHFFFAOYSA-N 2 2 460.607 2.816 1 0 JFAFLP COc1ccc2ncc(F)c([C@H](O)C[NH+]3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2c1 ZINC000045188626 563174963 /nfs/dbraw/zinc/17/49/63/563174963.db2.gz IOVRLCFTMBDNMI-JOCHJYFZSA-N 2 2 468.529 2.836 1 0 JFAFLP COc1ccc2ncc(F)c(CC[N@@H+]3CC[C@H]([NH2+]Cc4cc5c(s4)CCCN5)[C@H](O)C3)c2n1 ZINC000045324171 563189101 /nfs/dbraw/zinc/18/91/01/563189101.db2.gz DREYGDJWAFTMIL-GHTZIAJQSA-N 2 2 471.602 2.965 1 0 JFAFLP COc1ccc2ncc(F)c(CC[N@H+]3CC[C@H]([NH2+]Cc4cc5c(s4)CCCN5)[C@H](O)C3)c2n1 ZINC000045324171 563189102 /nfs/dbraw/zinc/18/91/02/563189102.db2.gz DREYGDJWAFTMIL-GHTZIAJQSA-N 2 2 471.602 2.965 1 0 JFAFLP COc1cc([C@@H]2c3cc4c(cc3[C@@H]([NH2+]CCC[NH+](C)C)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000003799266 562928449 /nfs/dbraw/zinc/92/84/49/562928449.db2.gz YPFPNLDTVOTTIA-QQJYNPJZSA-N 2 2 484.549 2.655 1 0 JFAFLP CC(C)CNc1ccc[nH+]c1N1CCN(C(=O)c2ccc(C(=O)NCCCn3cc[nH+]c3)cn2)CC1 ZINC000003923611 562929982 /nfs/dbraw/zinc/92/99/82/562929982.db2.gz QQGVCNOWEGSPOU-UHFFFAOYSA-N 2 2 490.612 2.524 1 0 JFAFLP Cc1ccc(O)c(Cn2c3cccc(C)c3[nH+]c2NC2CC[NH+](C[C@H](O)C[NH+](C)C)CC2)n1 ZINC000028710365 563076085 /nfs/dbraw/zinc/07/60/85/563076085.db2.gz VEAIXSURJBHRBU-HXUWFJFHSA-N 3 2 452.603 2.601 1 0 JFAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4ccc5c(c4)N(C)C(=O)CO5)CC3)c2c1 ZINC000045227796 563180178 /nfs/dbraw/zinc/18/01/78/563180178.db2.gz KWOZYOYGHDJBPO-VWLOTQADSA-N 2 2 476.577 2.886 1 0 JFAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]CC(=O)Nc4cc(F)cc(F)c4)CC3)c2n1 ZINC000045334672 563189631 /nfs/dbraw/zinc/18/96/31/563189631.db2.gz HKOFWGUVYKMBRK-NRFANRHFSA-N 2 2 471.508 2.643 1 0 JFAFLP COc1ccc(O)c(C(=O)c2ccc(C[NH2+][C@@H]3CCC[NH2+]C[C@H]3NC(=O)c3ccncc3)cc2)c1F ZINC000013559691 562975016 /nfs/dbraw/zinc/97/50/16/562975016.db2.gz IJSCWNUPUAQTRD-NHCUHLMSSA-N 2 2 492.551 2.806 1 0 JFAFLP C[C@@H](C[NH+]1CCN(C[C@@H](c2ccc(F)cc2)N2CC[NH+](C)CC2)CC1)C(=O)c1ccc(O)cc1 ZINC000019361414 563014901 /nfs/dbraw/zinc/01/49/01/563014901.db2.gz SSBUZJIVVXJQMN-LVXARBLLSA-N 2 2 468.617 2.956 1 0 JFAFLP COc1cnc(-c2cc(Cl)ccc2F)nc1Nc1cc[nH+]cc1C(=O)NCC[NH2+]C[C@@H](C)O ZINC000028822230 563080990 /nfs/dbraw/zinc/08/09/90/563080990.db2.gz RBWJHRYYFVUNCZ-CYBMUJFWSA-N 2 2 474.924 2.784 1 0 JFAFLP COc1cc(F)c2ncc(F)c([C@@H](O)C[NH+]3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2c1 ZINC000036415464 563130170 /nfs/dbraw/zinc/13/01/70/563130170.db2.gz RHYUWDSXUJXJDJ-NRFANRHFSA-N 2 2 486.519 2.975 1 0 JFAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4cnc5c(c4)NC(=O)CS5)CC3)c2c1 ZINC000038454487 563134564 /nfs/dbraw/zinc/13/45/64/563134564.db2.gz LRSMUZQJQTVFKR-QHCPKHFHSA-N 2 2 479.606 2.970 1 0 JFAFLP C[C@H](C[NH+]1CCN(C[C@@H](c2ccc(F)cc2)N2CC[NH+](C)CC2)CC1)C(=O)c1ccc(O)cc1 ZINC000045201569 563178337 /nfs/dbraw/zinc/17/83/37/563178337.db2.gz SSBUZJIVVXJQMN-RLWLMLJZSA-N 2 2 468.617 2.956 1 0 JFAFLP COc1ccc2c(=O)ccn(CC[NH+]3CCC([NH2+]Cc4ccc5c(n4)NC(=O)CS5)CC3)c2c1 ZINC000045202949 563179137 /nfs/dbraw/zinc/17/91/37/563179137.db2.gz ADSTXLMGJNXXEK-UHFFFAOYSA-N 2 2 479.606 2.704 1 0 JFAFLP C[NH+]1CCC([NH2+]Cc2cccc(-c3ccc(S(=O)(=O)NCC[NH+]4CCCC4)s3)c2)CC1 ZINC000045301616 563185876 /nfs/dbraw/zinc/18/58/76/563185876.db2.gz MDHYTAGHILEWOK-UHFFFAOYSA-N 3 2 462.685 2.973 1 0 JFAFLP COc1cc2c(cc1OC[C@H]1CCC[NH2+]C1)[nH+]c(N1CCC[N@H+](C)CC1)nc2NC1CC[NH+](C)CC1 ZINC000058541279 563207132 /nfs/dbraw/zinc/20/71/32/563207132.db2.gz MIILLJDRHFIRPF-FQEVSTJZSA-N 4 2 497.688 2.665 1 0 JFAFLP COc1cc2c(cc1OC[C@H]1CCC[NH2+]C1)[nH+]c(N1CCC[N@@H+](C)CC1)nc2NC1CC[NH+](C)CC1 ZINC000058541279 563207133 /nfs/dbraw/zinc/20/71/33/563207133.db2.gz MIILLJDRHFIRPF-FQEVSTJZSA-N 4 2 497.688 2.665 1 0 JFAFLP CN(C)c1nc(N)[nH+]c(NCCC[NH2+]CCCCCCCCCCCC[NH2+]CCC[NH3+])n1 ZINC000013864377 563003936 /nfs/dbraw/zinc/00/39/36/563003936.db2.gz BGBCVXMXYULXKT-UHFFFAOYSA-N 4 2 451.708 2.751 1 0 JFAFLP CN(C)c1nc(NCCC[NH2+]CCCCCCCCCCCC[NH2+]CCC[NH3+])nc(N)[nH+]1 ZINC000013864377 563003938 /nfs/dbraw/zinc/00/39/38/563003938.db2.gz BGBCVXMXYULXKT-UHFFFAOYSA-N 4 2 451.708 2.751 1 0 JFAFLP CN(C)c1nc(N)nc(NCCC[NH2+]CCCCCCCCCCCC[NH2+]CCC[NH3+])[nH+]1 ZINC000013864377 563003940 /nfs/dbraw/zinc/00/39/40/563003940.db2.gz BGBCVXMXYULXKT-UHFFFAOYSA-N 4 2 451.708 2.751 1 0 JFAFLP NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCC[N@@H+]1Cc1ccccc1)C(=O)c1nc2ccccc2s1 ZINC000027216608 563042266 /nfs/dbraw/zinc/04/22/66/563042266.db2.gz NUHSLCPNNDENLB-PMACEKPBSA-N 2 2 478.622 2.892 1 0 JFAFLP NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCC[N@H+]1Cc1ccccc1)C(=O)c1nc2ccccc2s1 ZINC000027216608 563042268 /nfs/dbraw/zinc/04/22/68/563042268.db2.gz NUHSLCPNNDENLB-PMACEKPBSA-N 2 2 478.622 2.892 1 0 JFAFLP Cc1ccc(O)c(Cn2c3cccc(C)c3[nH+]c2NC2CC[NH+](C[C@@H](O)C[NH+](C)C)CC2)n1 ZINC000028710366 563076108 /nfs/dbraw/zinc/07/61/08/563076108.db2.gz VEAIXSURJBHRBU-FQEVSTJZSA-N 3 2 452.603 2.601 1 0 JFAFLP CSc1ccc(C[NH2+][C@H]2CC[NH2+]C[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1 ZINC000040953688 563160320 /nfs/dbraw/zinc/16/03/20/563160320.db2.gz SAQHQBAGPCZQKM-PMACEKPBSA-N 2 2 480.556 2.794 1 0 JFAFLP COc1ccc2ncc(F)c(CC[N@H+]3C[C@@H](C[NH2+]Cc4ccc5oc(=O)ccc5c4)[C@H](O)C3)c2n1 ZINC000045190964 563175715 /nfs/dbraw/zinc/17/57/15/563175715.db2.gz PHXIZJBFDRGEDE-XMSQKQJNSA-N 2 2 478.524 2.509 1 0 JFAFLP COc1ccc2ncc(F)c(CC[N@@H+]3C[C@@H](C[NH2+]Cc4ccc5oc(=O)ccc5c4)[C@H](O)C3)c2n1 ZINC000045190964 563175716 /nfs/dbraw/zinc/17/57/16/563175716.db2.gz PHXIZJBFDRGEDE-XMSQKQJNSA-N 2 2 478.524 2.509 1 0 JFAFLP CC[NH2+][C@H]1CN(c2nc(N3CCc4ccccc4C3)[nH+]c(N3CCc4ccccc4C3)n2)CCO1 ZINC000058494151 563206617 /nfs/dbraw/zinc/20/66/17/563206617.db2.gz DXBLBRQFZRPGTN-XMMPIXPASA-N 2 2 471.609 2.769 1 0 JFAFLP C[N@@H+]1C[C@H](C(=O)N2CCN(c3cccc[nH+]3)CC2)C[C@@H]2c3cccc4[nH]c([S@@](C)=O)c(c43)C[C@H]21 ZINC000029038652 563090772 /nfs/dbraw/zinc/09/07/72/563090772.db2.gz HVBWRNGARSBLLO-WWLIJEPRSA-N 2 2 477.634 2.609 1 0 JFAFLP C[N@H+]1C[C@H](C(=O)N2CCN(c3cccc[nH+]3)CC2)C[C@@H]2c3cccc4[nH]c([S@@](C)=O)c(c43)C[C@H]21 ZINC000029038652 563090774 /nfs/dbraw/zinc/09/07/74/563090774.db2.gz HVBWRNGARSBLLO-WWLIJEPRSA-N 2 2 477.634 2.609 1 0 JFAFLP CCn1nnn(CC[NH+]2CCC(Nc3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)c1=O ZINC000029566779 563107455 /nfs/dbraw/zinc/10/74/55/563107455.db2.gz KZBRFUABAJRKOE-UHFFFAOYSA-N 2 2 464.549 2.573 1 0 JFAFLP CC(C)CC[N@@H+]1CCN(c2ccnc(-n3cc[nH+]c3)n2)[C@H](CC(=O)NCc2ccc3c(c2)OCO3)C1 ZINC000035270690 563119754 /nfs/dbraw/zinc/11/97/54/563119754.db2.gz SRHJPUAVXACAOL-OAQYLSRUSA-N 2 2 491.596 2.634 1 0 JFAFLP CC(C)CC[N@H+]1CCN(c2ccnc(-n3cc[nH+]c3)n2)[C@H](CC(=O)NCc2ccc3c(c2)OCO3)C1 ZINC000035270690 563119755 /nfs/dbraw/zinc/11/97/55/563119755.db2.gz SRHJPUAVXACAOL-OAQYLSRUSA-N 2 2 491.596 2.634 1 0 JFAFLP C[NH+](C)[C@@H]1CC[N@H+](Cc2cccc(Cl)c2)C[C@@H]1CCC(=O)NCCC[NH+]1CCOCC1 ZINC000045365079 563192916 /nfs/dbraw/zinc/19/29/16/563192916.db2.gz XZIHLSGABYLAMP-JTHBVZDNSA-N 3 2 451.055 2.711 1 0 JFAFLP C[NH+](C)[C@@H]1CC[N@@H+](Cc2cccc(Cl)c2)C[C@@H]1CCC(=O)NCCC[NH+]1CCOCC1 ZINC000045365079 563192917 /nfs/dbraw/zinc/19/29/17/563192917.db2.gz XZIHLSGABYLAMP-JTHBVZDNSA-N 3 2 451.055 2.711 1 0 JFAFLP C[C@H]1[C@H](O)CC[C@H]2C[C@H](CCCCCCC[C@](O)(C[NH2+][C@]3(C)CCN[C@H]([NH3+])C3)CC(=O)[O-])C=C[N@H+]12 ZINC000103572613 560052017 /nfs/dbraw/zinc/05/20/17/560052017.db2.gz NPBVHNWLBGLWKE-HZIRWLMESA-N 2 2 494.721 2.687 1 0 biogenic,in-vitro JFAFLP C[C@H]1[C@H](O)CC[C@H]2C[C@H](CCCCCCC[C@](O)(C[NH2+][C@]3(C)CCN[C@H]([NH3+])C3)CC(=O)[O-])C=C[N@@H+]12 ZINC000103572613 560052019 /nfs/dbraw/zinc/05/20/19/560052019.db2.gz NPBVHNWLBGLWKE-HZIRWLMESA-N 2 2 494.721 2.687 1 0 biogenic,in-vitro JFAFLP COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC[NH2+]CCc3c[nH]c[nH+]3)c2=O)c1 ZINC000026168013 563023101 /nfs/dbraw/zinc/02/31/01/563023101.db2.gz UJGDEYFNWTXRGV-UHFFFAOYSA-N 2 2 495.530 2.876 1 0 JFAFLP COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC[NH2+]CCc3c[nH+]c[nH]3)c2=O)c1 ZINC000026168013 563023103 /nfs/dbraw/zinc/02/31/03/563023103.db2.gz UJGDEYFNWTXRGV-UHFFFAOYSA-N 2 2 495.530 2.876 1 0 JFAFLP COc1ccc(Cl)cc1N1CC[NH+](CCn2cnc3sc4c(c3c2=O)CC[N@@H+](C)C4)CC1 ZINC000028529899 563068568 /nfs/dbraw/zinc/06/85/68/563068568.db2.gz NPUFUXHUZGWJII-UHFFFAOYSA-N 2 2 474.030 2.930 1 0 JFAFLP COc1ccc(Cl)cc1N1CC[NH+](CCn2cnc3sc4c(c3c2=O)CC[N@H+](C)C4)CC1 ZINC000028529899 563068569 /nfs/dbraw/zinc/06/85/69/563068569.db2.gz NPUFUXHUZGWJII-UHFFFAOYSA-N 2 2 474.030 2.930 1 0 JFAFLP COc1ccc2ncc(F)c(CC[NH+]3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2n1 ZINC000034210596 563112624 /nfs/dbraw/zinc/11/26/24/563112624.db2.gz PLGWYGPUULYMBF-UHFFFAOYSA-N 2 2 453.518 2.740 1 0 JFAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4ccc5c(c4)NC(=O)CS5)CC3)c2n1 ZINC000045166923 563172930 /nfs/dbraw/zinc/17/29/30/563172930.db2.gz OPAAZANXDHQVPI-NRFANRHFSA-N 2 2 479.606 2.970 1 0 JFAFLP C[N@@H+]1CCc2c(sc3ncn(CC[NH+]4CCN(c5cccc6cnccc65)CC4)c(=O)c23)C1 ZINC000028530337 563068623 /nfs/dbraw/zinc/06/86/23/563068623.db2.gz QJPOTSMIGABABC-UHFFFAOYSA-N 2 2 460.607 2.816 1 0 JFAFLP C[N@H+]1CCc2c(sc3ncn(CC[NH+]4CCN(c5cccc6cnccc65)CC4)c(=O)c23)C1 ZINC000028530337 563068626 /nfs/dbraw/zinc/06/86/26/563068626.db2.gz QJPOTSMIGABABC-UHFFFAOYSA-N 2 2 460.607 2.816 1 0 JFAFLP COc1c(Cl)cccc1N1CC[NH+](CCn2cnc3sc4c(c3c2=O)CC[N@@H+](C)C4)CC1 ZINC000028530241 563068666 /nfs/dbraw/zinc/06/86/66/563068666.db2.gz NSXHCXUYOMDHEJ-UHFFFAOYSA-N 2 2 474.030 2.930 1 0 JFAFLP COc1c(Cl)cccc1N1CC[NH+](CCn2cnc3sc4c(c3c2=O)CC[N@H+](C)C4)CC1 ZINC000028530241 563068667 /nfs/dbraw/zinc/06/86/67/563068667.db2.gz NSXHCXUYOMDHEJ-UHFFFAOYSA-N 2 2 474.030 2.930 1 0 JFAFLP O=C1C[N@H+](CCc2ccc(F)cc2)CCN1[C@H]1CCc2cc(C[NH+]3CCOCC3)ccc2C1 ZINC000040576086 563146447 /nfs/dbraw/zinc/14/64/47/563146447.db2.gz VJJSHVKIAZAPRG-SANMLTNESA-N 2 2 451.586 2.902 1 0 JFAFLP O=C1C[N@@H+](CCc2ccc(F)cc2)CCN1[C@H]1CCc2cc(C[NH+]3CCOCC3)ccc2C1 ZINC000040576086 563146449 /nfs/dbraw/zinc/14/64/49/563146449.db2.gz VJJSHVKIAZAPRG-SANMLTNESA-N 2 2 451.586 2.902 1 0 JFAFLP CSc1ccc(C[NH2+][C@@H]2CC[NH2+]C[C@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1 ZINC000040953690 563160339 /nfs/dbraw/zinc/16/03/39/563160339.db2.gz SAQHQBAGPCZQKM-WOJBJXKFSA-N 2 2 480.556 2.794 1 0 JFAFLP CC(C)c1[nH]c(C[C@H](NC(=O)[C@@H]([NH3+])Cc2c[nH]c3ccccc23)C(=O)NCc2ccccc2)c[nH+]1 ZINC000045287420 563184223 /nfs/dbraw/zinc/18/42/23/563184223.db2.gz MHASWIIIQURANA-UPVQGACJSA-N 2 2 472.593 2.928 1 0 JFAFLP CC(C)c1[nH]cc(C[C@H](NC(=O)[C@@H]([NH3+])Cc2c[nH]c3ccccc23)C(=O)NCc2ccccc2)[nH+]1 ZINC000045287420 563184224 /nfs/dbraw/zinc/18/42/24/563184224.db2.gz MHASWIIIQURANA-UPVQGACJSA-N 2 2 472.593 2.928 1 0 JFAFLP C[NH+]1CCN(c2nc(NCCCNc3cc[nH+]c4cc(Cl)ccc34)[nH+]c(N3CCOCC3)n2)CC1 ZINC000045375340 563194228 /nfs/dbraw/zinc/19/42/28/563194228.db2.gz UBNXBLFAYJWPRA-UHFFFAOYSA-N 3 2 498.035 2.576 1 0 JFAFLP C[NH2+]CC[NH2+]Cc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2cccc3c2OCCO3)c1 ZINC000049113228 563202625 /nfs/dbraw/zinc/20/26/25/563202625.db2.gz CVJPIIHCIDASSV-UHFFFAOYSA-N 2 2 489.498 2.901 1 0 JFAFLP C[NH+]1CCN(c2nc(NCCCc3ccccc3)[nH+]c(N3CCc4cc(O)ccc4C3)n2)CC1 ZINC000013492550 562969765 /nfs/dbraw/zinc/96/97/65/562969765.db2.gz SSHYTECLYJIPLP-UHFFFAOYSA-N 2 2 459.598 2.936 1 0 JFAFLP O=C(N[C@H]1C[NH+]2CCC1CC2)c1cccc2[nH]c(CN3CCN(c4cccc5[nH+]c[nH]c54)CC3)nc21 ZINC000013539254 562972991 /nfs/dbraw/zinc/97/29/91/562972991.db2.gz ZSLVWSAZAFCDLY-QFIPXVFZSA-N 2 2 484.608 2.585 1 0 JFAFLP COc1cc2c(cc1OC)C1=[NH+]O[C@@H](CN3CC[NH+](CCOc4ccc(F)cc4)CC3)[C@@H]1CN2 ZINC000022933272 563018714 /nfs/dbraw/zinc/01/87/14/563018714.db2.gz AIWNTZODSQLIEU-RDPSFJRHSA-N 2 2 470.545 2.684 1 0 JFAFLP COc1cc2c(cc1OC)C1=[NH+]O[C@@H](C[NH+]3CCN(CCOc4ccc(F)cc4)CC3)[C@@H]1CN2 ZINC000022933272 563018716 /nfs/dbraw/zinc/01/87/16/563018716.db2.gz AIWNTZODSQLIEU-RDPSFJRHSA-N 2 2 470.545 2.684 1 0 JFAFLP COCCc1c[nH]c(-c2ccc(OC[C@H](O)C[NH2+]CCc3ccc(OC)c(OC)c3)cc2)[nH+]1 ZINC000026020013 563021944 /nfs/dbraw/zinc/02/19/44/563021944.db2.gz ARYZBTXGQJGWRN-OAQYLSRUSA-N 2 2 455.555 2.855 1 0 JFAFLP O=C(NCCCN1CC[NH+](CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1)[C@@H]1CCC[NH2+]1 ZINC000027636768 563047792 /nfs/dbraw/zinc/04/77/92/563047792.db2.gz ZDXMTXZZCUVANZ-QFIPXVFZSA-N 3 2 459.038 2.566 1 0 JFAFLP O=C(NCCC[NH+]1CCN(CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1)[C@@H]1CCC[NH2+]1 ZINC000027636768 563047793 /nfs/dbraw/zinc/04/77/93/563047793.db2.gz ZDXMTXZZCUVANZ-QFIPXVFZSA-N 3 2 459.038 2.566 1 0 JFAFLP C[N@@H+]1C[C@H](C(=O)N2CCN(c3cccc[nH+]3)CC2)C[C@@H]2c3cccc4[nH]c([S@](C)=O)c(c43)C[C@H]21 ZINC000029038654 563090833 /nfs/dbraw/zinc/09/08/33/563090833.db2.gz HVBWRNGARSBLLO-IQGZMKCHSA-N 2 2 477.634 2.609 1 0 JFAFLP C[N@H+]1C[C@H](C(=O)N2CCN(c3cccc[nH+]3)CC2)C[C@@H]2c3cccc4[nH]c([S@](C)=O)c(c43)C[C@H]21 ZINC000029038654 563090834 /nfs/dbraw/zinc/09/08/34/563090834.db2.gz HVBWRNGARSBLLO-IQGZMKCHSA-N 2 2 477.634 2.609 1 0 JFAFLP CSc1ccc(C[NH2+][C@H]2CC[NH2+]C[C@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1 ZINC000038454548 563134532 /nfs/dbraw/zinc/13/45/32/563134532.db2.gz SAQHQBAGPCZQKM-VQTJNVASSA-N 2 2 480.556 2.794 1 0 JFAFLP CC(=O)N1CC[NH+](Cc2ccc3c(c2)CC[C@H](N2CC[N@H+](CCc4ccc(F)cc4)CC2=O)C3)CC1 ZINC000040764402 563148339 /nfs/dbraw/zinc/14/83/39/563148339.db2.gz LMCXKYFBYKWNPT-NDEPHWFRSA-N 2 2 492.639 2.734 1 0 JFAFLP CC(=O)N1CC[NH+](Cc2ccc3c(c2)CC[C@H](N2CC[N@@H+](CCc4ccc(F)cc4)CC2=O)C3)CC1 ZINC000040764402 563148341 /nfs/dbraw/zinc/14/83/41/563148341.db2.gz LMCXKYFBYKWNPT-NDEPHWFRSA-N 2 2 492.639 2.734 1 0 JFAFLP O=c1ccc2ccc(F)c3c2n1C[C@@H]3C[NH+]1CCC([NH2+]Cc2cc3c(cn2)OCCO3)CC1 ZINC000043154344 563168040 /nfs/dbraw/zinc/16/80/40/563168040.db2.gz AUXHQPYDIVPJQT-KRWDZBQOSA-N 2 2 450.514 2.658 1 0 JFAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4ccc5nc[nH]c(=O)c5c4)CC3)c2c1 ZINC000045301605 563185941 /nfs/dbraw/zinc/18/59/41/563185941.db2.gz BUBDTAGEZLFDJN-VWLOTQADSA-N 2 2 459.550 2.768 1 0 JFAFLP C[NH+](C)CCNc1nc(NCCCNc2cc[nH+]c3cc(Cl)ccc23)[nH+]c(N2CCOCC2)n1 ZINC000045354173 563192166 /nfs/dbraw/zinc/19/21/66/563192166.db2.gz NJCRPPVLSKTPKZ-UHFFFAOYSA-N 3 2 486.024 2.797 1 0 JFAFLP COc1cc2[nH+]c(N3CCC([NH+]4CCCC4)CC3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC ZINC000045498554 563196271 /nfs/dbraw/zinc/19/62/71/563196271.db2.gz LZVUOUMRNBMWLB-LJQANCHMSA-N 2 2 468.602 2.792 1 0 JFAFLP [NH3+][C@H](Cc1ccc(F)cc1)C(=O)N1CC[NH+](CCCOc2ccc(C(=O)C3CC3)cc2)CC1 ZINC000013444795 562963965 /nfs/dbraw/zinc/96/39/65/562963965.db2.gz MYYDLAXWFPHASV-XMMPIXPASA-N 2 2 453.558 2.902 1 0 JFAFLP O=C(N[C@@H]1C[NH+]2CCC1CC2)c1cccc2[nH]c(CN3CCN(c4cccc5[nH+]c[nH]c54)CC3)nc21 ZINC000013539250 562973011 /nfs/dbraw/zinc/97/30/11/562973011.db2.gz ZSLVWSAZAFCDLY-JOCHJYFZSA-N 2 2 484.608 2.585 1 0 JFAFLP C[C@H](C[NH+]1CCN(C[C@H](c2ccc(F)cc2)N2CC[NH+](C)CC2)CC1)C(=O)c1ccc(O)cc1 ZINC000022796733 563017138 /nfs/dbraw/zinc/01/71/38/563017138.db2.gz SSBUZJIVVXJQMN-QFQXNSOFSA-N 2 2 468.617 2.956 1 0 JFAFLP Nc1ccc(OC[C@@H](O)C[NH2+]CCc2ccc(NS(=O)(=O)c3cnc4ccccc4c3)cc2)c[nH+]1 ZINC000026255018 563024581 /nfs/dbraw/zinc/02/45/81/563024581.db2.gz XVHHXHFRYXZSGS-NRFANRHFSA-N 2 2 493.589 2.585 1 0 JFAFLP O=C(NCCCN1CC[NH+](CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1)[C@H]1CCC[NH2+]1 ZINC000027636769 563047805 /nfs/dbraw/zinc/04/78/05/563047805.db2.gz ZDXMTXZZCUVANZ-JOCHJYFZSA-N 3 2 459.038 2.566 1 0 JFAFLP O=C(NCCC[NH+]1CCN(CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1)[C@H]1CCC[NH2+]1 ZINC000027636769 563047806 /nfs/dbraw/zinc/04/78/06/563047806.db2.gz ZDXMTXZZCUVANZ-JOCHJYFZSA-N 3 2 459.038 2.566 1 0 JFAFLP Cc1[nH]c[nH+]c1C=CCNC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])C(c1ccccc1)c1ccccc1 ZINC000028563611 563069043 /nfs/dbraw/zinc/06/90/43/563069043.db2.gz MBNKUMIZUGCXRO-RJZIKQFVSA-N 2 2 457.578 2.998 1 0 JFAFLP Cc1[nH+]c[nH]c1C=CCNC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])C(c1ccccc1)c1ccccc1 ZINC000028563611 563069044 /nfs/dbraw/zinc/06/90/44/563069044.db2.gz MBNKUMIZUGCXRO-RJZIKQFVSA-N 2 2 457.578 2.998 1 0 JFAFLP C[N@@H+]1CCc2c(sc3ncn(CC[NH+]4CCN(c5cccc6cc[nH+]cc65)CC4)c(=O)c32)C1 ZINC000028564410 563069135 /nfs/dbraw/zinc/06/91/35/563069135.db2.gz MPEPNFOQCGMXGQ-UHFFFAOYSA-N 3 2 460.607 2.816 1 0 JFAFLP C[N@H+]1CCc2c(sc3ncn(CC[NH+]4CCN(c5cccc6cc[nH+]cc65)CC4)c(=O)c32)C1 ZINC000028564410 563069136 /nfs/dbraw/zinc/06/91/36/563069136.db2.gz MPEPNFOQCGMXGQ-UHFFFAOYSA-N 3 2 460.607 2.816 1 0 JFAFLP C[C@@H]1C[N@H+](Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1C(=O)NCC[NH3+] ZINC000028821513 563080622 /nfs/dbraw/zinc/08/06/22/563080622.db2.gz LDTGCHHJRLKARY-DLBZAZTESA-N 2 2 476.980 2.668 1 0 JFAFLP C[C@@H]1C[N@@H+](Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1C(=O)NCC[NH3+] ZINC000028821513 563080624 /nfs/dbraw/zinc/08/06/24/563080624.db2.gz LDTGCHHJRLKARY-DLBZAZTESA-N 2 2 476.980 2.668 1 0 JFAFLP COc1cc(CN2CCN(c3cc[nH+]c(N(C)C4CC[NH+](C)CC4)n3)CC2)cc(Cl)c1O ZINC000045192247 563176154 /nfs/dbraw/zinc/17/61/54/563176154.db2.gz PQINVYWSOJLYSO-UHFFFAOYSA-N 2 2 461.010 2.697 1 0 JFAFLP COc1cc2c(cc1OCCCCC[NH3+])[nH+]c(N1CCC[N@H+](C)CC1)nc2NC1CC[NH+](C)CC1 ZINC000058563557 563207363 /nfs/dbraw/zinc/20/73/63/563207363.db2.gz FWUMPPVHTDCCNN-UHFFFAOYSA-N 4 2 485.677 2.794 1 0 JFAFLP COc1cc2c(cc1OCCCCC[NH3+])[nH+]c(N1CCC[N@@H+](C)CC1)nc2NC1CC[NH+](C)CC1 ZINC000058563557 563207364 /nfs/dbraw/zinc/20/73/64/563207364.db2.gz FWUMPPVHTDCCNN-UHFFFAOYSA-N 4 2 485.677 2.794 1 0 JFAFLP CN(C)c1ccc(-c2[nH]nc3c2C(=O)c2c-3cccc2NC(=O)C[NH+]2CCC(C[NH3+])CC2)cc1 ZINC000013492161 562969677 /nfs/dbraw/zinc/96/96/77/562969677.db2.gz XNKRVQHYKHYXCS-UHFFFAOYSA-N 2 2 458.566 2.963 1 0 JFAFLP COc1ccc(C)cc1N1CC[NH+](CCn2cnc3sc4c(c3c2=O)CC[N@@H+](C)C4)CC1 ZINC000028530066 563068638 /nfs/dbraw/zinc/06/86/38/563068638.db2.gz PVUPOHSYLLDPPV-UHFFFAOYSA-N 2 2 453.612 2.585 1 0 JFAFLP COc1ccc(C)cc1N1CC[NH+](CCn2cnc3sc4c(c3c2=O)CC[N@H+](C)C4)CC1 ZINC000028530066 563068639 /nfs/dbraw/zinc/06/86/39/563068639.db2.gz PVUPOHSYLLDPPV-UHFFFAOYSA-N 2 2 453.612 2.585 1 0 JFAFLP COC(=O)c1ccc2c(c1)[nH+]c(N)n2CCC[NH+](C)CCCn1c(N)[nH+]c2cc(C(=O)OC)ccc21 ZINC000029405783 563102838 /nfs/dbraw/zinc/10/28/38/563102838.db2.gz QWGFXZRDVYJNLQ-UHFFFAOYSA-N 3 2 493.568 2.536 1 0 JFAFLP COC(=O)c1ccc2c(c1)nc(N)n2CCC[N@H+](C)CCCn1c(N)[nH+]c2cc(C(=O)OC)ccc21 ZINC000029405783 563102839 /nfs/dbraw/zinc/10/28/39/563102839.db2.gz QWGFXZRDVYJNLQ-UHFFFAOYSA-N 2 2 493.568 2.536 1 0 JFAFLP COC(=O)c1ccc2c(c1)nc(N)n2CCC[N@@H+](C)CCCn1c(N)[nH+]c2cc(C(=O)OC)ccc21 ZINC000029405783 563102840 /nfs/dbraw/zinc/10/28/40/563102840.db2.gz QWGFXZRDVYJNLQ-UHFFFAOYSA-N 2 2 493.568 2.536 1 0 JFAFLP CC[NH2+][C@H](C[NH2+][C@H](CN[C@H](C[NH3+])Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1 ZINC000036216226 563124392 /nfs/dbraw/zinc/12/43/92/563124392.db2.gz MIKDOUCUNDDNDA-GSDHBNRESA-N 3 2 492.664 2.685 1 0 JFAFLP CC[NH2+][C@H](CN[C@H](C[NH2+][C@H](C[NH3+])Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1 ZINC000036216226 563124393 /nfs/dbraw/zinc/12/43/93/563124393.db2.gz MIKDOUCUNDDNDA-GSDHBNRESA-N 3 2 492.664 2.685 1 0 JFAFLP CSc1ccc(C[NH2+][C@@H]2CC[NH2+]C[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1 ZINC000040953686 563160311 /nfs/dbraw/zinc/16/03/11/563160311.db2.gz SAQHQBAGPCZQKM-UXHICEINSA-N 2 2 480.556 2.794 1 0 JFAFLP Nc1[nH+]cnc2c1ccn2[C@H]1C[N@H+](Cc2ccc3c(c2)OCO3)C[C@@H](COC(=O)c2ccccc2)O1 ZINC000061895988 563209778 /nfs/dbraw/zinc/20/97/78/563209778.db2.gz QIMFXAQMPHZUSE-WMZHIEFXSA-N 2 2 487.516 2.999 3 0 JFAFLP Nc1[nH+]cnc2c1ccn2[C@H]1C[N@@H+](Cc2ccc3c(c2)OCO3)C[C@@H](COC(=O)c2ccccc2)O1 ZINC000061895988 563209779 /nfs/dbraw/zinc/20/97/79/563209779.db2.gz QIMFXAQMPHZUSE-WMZHIEFXSA-N 2 2 487.516 2.999 3 0 JFAFLP CC1(C)N=C(Nc2ccc(CCc3ccc(NC4=NC(C)(C)[NH+]=C(N)N4)cc3)cc2)NC(N)=[NH+]1 ZINC000029462741 563103928 /nfs/dbraw/zinc/10/39/28/563103928.db2.gz FGYQDOPAEAZFCZ-UHFFFAOYSA-N 2 2 460.590 2.525 1 0 JFAFLP C[NH+]1CCN(c2nc3sc4c(ncnc4NCC[NH+]4CCOCC4)c3c3c2COC(C)(C)C3)CC1 ZINC000035936623 563121426 /nfs/dbraw/zinc/12/14/26/563121426.db2.gz NOQMQFMWJGFBMW-UHFFFAOYSA-N 2 2 497.669 2.587 1 0 JFAFLP O=c1ccc2ccc(F)c3c2n1C[C@H]3C[NH+]1CCC([NH2+]Cc2cc3c(cn2)OCCO3)CC1 ZINC000043154345 563168034 /nfs/dbraw/zinc/16/80/34/563168034.db2.gz AUXHQPYDIVPJQT-QGZVFWFLSA-N 2 2 450.514 2.658 1 0 JFAFLP CC(C)CC[N@@H+]1CCN(c2ccnc(-n3cc[nH+]c3)n2)[C@@H](CC(=O)NCc2ccc3c(c2)OCO3)C1 ZINC000058669328 563208677 /nfs/dbraw/zinc/20/86/77/563208677.db2.gz SRHJPUAVXACAOL-NRFANRHFSA-N 2 2 491.596 2.634 1 0 JFAFLP CC(C)CC[N@H+]1CCN(c2ccnc(-n3cc[nH+]c3)n2)[C@@H](CC(=O)NCc2ccc3c(c2)OCO3)C1 ZINC000058669328 563208678 /nfs/dbraw/zinc/20/86/78/563208678.db2.gz SRHJPUAVXACAOL-NRFANRHFSA-N 2 2 491.596 2.634 1 0 JFAFLP CCCCC[C@H](C[C@@H](OC(=O)C[NH2+]C)[C@]1(Cc2ccc(O)c(OC)c2)CC[NH2+][C@H](O)C1)OC(C)=O ZINC000085596816 560063325 /nfs/dbraw/zinc/06/33/25/560063325.db2.gz IKFUOZSVYVEVNJ-DWVBLMAMSA-N 2 2 494.629 2.665 1 0 biogenic,in-vitro JFAFLP C[C@H]1[C@H](O)CC[C@H]2C[C@H](CCCCCCC[C@](O)(C[NH2+][C@@]3(C)CCN[C@@H]([NH3+])C3)CC(=O)[O-])CC[N@H+]12 ZINC000085487942 560075982 /nfs/dbraw/zinc/07/59/82/560075982.db2.gz FPGBUBYLTBVBOM-ZMEKTPQZSA-N 2 2 496.737 2.563 1 0 biogenic,in-vitro JFAFLP C[C@H]1[C@H](O)CC[C@H]2C[C@H](CCCCCCC[C@](O)(C[NH2+][C@@]3(C)CCN[C@@H]([NH3+])C3)CC(=O)[O-])CC[N@@H+]12 ZINC000085487942 560075983 /nfs/dbraw/zinc/07/59/83/560075983.db2.gz FPGBUBYLTBVBOM-ZMEKTPQZSA-N 2 2 496.737 2.563 1 0 biogenic,in-vitro JFAFLP Nc1ccc(OC[C@@H](O)C[NH2+]CCc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)c[nH+]1 ZINC000026248214 563024293 /nfs/dbraw/zinc/02/42/93/563024293.db2.gz UCXSLZGOQTZJCK-IBGZPJMESA-N 2 2 476.986 2.690 1 0 JFAFLP CNS(=O)(=O)CCC[NH+]1CCC(Nc2[nH+]c3c(cccc3C)n2Cc2nc(C)ccc2O)CC1 ZINC000028710359 563076121 /nfs/dbraw/zinc/07/61/21/563076121.db2.gz OZYATASYNVALTG-UHFFFAOYSA-N 2 2 486.642 2.618 1 0 JFAFLP COC(=O)c1c2c(sc1S(=O)(=O)NCC[NH+](C)C)C[N@@H+](C[C@H](C)c1ccccc1)CC2 ZINC000045302682 563186728 /nfs/dbraw/zinc/18/67/28/563186728.db2.gz ZIBSVFOTSWVCOY-INIZCTEOSA-N 2 2 465.641 2.536 1 0 JFAFLP COC(=O)c1c2c(sc1S(=O)(=O)NCC[NH+](C)C)C[N@H+](C[C@H](C)c1ccccc1)CC2 ZINC000045302682 563186729 /nfs/dbraw/zinc/18/67/29/563186729.db2.gz ZIBSVFOTSWVCOY-INIZCTEOSA-N 2 2 465.641 2.536 1 0 JFAFLP CCc1[nH+]c2ccc(C(=O)Nc3ccc4c(c3)OCC(=O)N4)cn2c1N(C)Cc1[nH+]ccn1C ZINC000061895942 563209739 /nfs/dbraw/zinc/20/97/39/563209739.db2.gz LILSHWBHNDWQHM-UHFFFAOYSA-N 2 2 459.510 2.850 3 0 JFAFLP