smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(S(=O)(=O)Nc2ccc3nc(N4CC[NH+](C)CC4)c(N4CC[NH+](C)CC4)nc3c2)cc1 ZINC000026169761 563023215 /nfs/dbraw/zinc/02/32/15/563023215.db2.gz DUVJWXCADRNLAV-UHFFFAOYSA-N 2 2 495.653 2.243 1 0 JEAFLP COc1cc2c(cc1OCC[NH+](C)C)[nH+]c(N1CCC[N@H+](C)CC1)nc2NC1CC[NH+](C)CC1 ZINC000036382872 563128221 /nfs/dbraw/zinc/12/82/21/563128221.db2.gz PTRSMGYKEMPQRR-UHFFFAOYSA-N 4 2 471.650 2.227 1 0 JEAFLP COc1cc2c(cc1OCC[NH+](C)C)[nH+]c(N1CCC[N@@H+](C)CC1)nc2NC1CC[NH+](C)CC1 ZINC000036382872 563128222 /nfs/dbraw/zinc/12/82/22/563128222.db2.gz PTRSMGYKEMPQRR-UHFFFAOYSA-N 4 2 471.650 2.227 1 0 JEAFLP CSc1ccc(C[NH2+][C@H]2CC[NH2+]C[C@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1 ZINC000040975432 563161952 /nfs/dbraw/zinc/16/19/52/563161952.db2.gz RZNILJFESMQPTO-VQTJNVASSA-N 2 2 495.571 2.376 1 0 JEAFLP CCC[NH2+][C@H]1COCCN1c1nc(N2CCCc3ccccc32)nc(N2CCOC[C@@H]2[NH2+]CCC)n1 ZINC000058603131 563208405 /nfs/dbraw/zinc/20/84/05/563208405.db2.gz GZWWDYCNFXXVOW-DHIUTWEWSA-N 2 2 496.660 2.281 1 0 JEAFLP CCc1[nH+]c2ccc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cn2c1N(C)Cc1[nH+]ccn1C ZINC000061904268 563210191 /nfs/dbraw/zinc/21/01/91/563210191.db2.gz PALSOUFAWZSLMO-UHFFFAOYSA-N 2 2 475.553 2.458 3 0 JEAFLP C[NH+]1CCC([NH+]2CCN(C(=O)CNC(=O)c3nc4ccccc4n3Cc3ccccc3)CC2)CC1 ZINC000040950134 563159336 /nfs/dbraw/zinc/15/93/36/563159336.db2.gz GGFNJPZACRXIMC-UHFFFAOYSA-N 2 2 474.609 2.053 1 0 JEAFLP COc1ccc2ncc(F)c(CC[N@@H+]3C[C@@H](O)[C@@H](C[NH2+]Cc4ccc5c(c4)OCCO5)C3)c2n1 ZINC000045168718 563173774 /nfs/dbraw/zinc/17/37/74/563173774.db2.gz KTETZVGDWLNMRZ-LAUBAEHRSA-N 2 2 468.529 2.174 1 0 JEAFLP COc1ccc2ncc(F)c(CC[N@H+]3C[C@@H](O)[C@@H](C[NH2+]Cc4ccc5c(c4)OCCO5)C3)c2n1 ZINC000045168718 563173776 /nfs/dbraw/zinc/17/37/76/563173776.db2.gz KTETZVGDWLNMRZ-LAUBAEHRSA-N 2 2 468.529 2.174 1 0 JEAFLP C[NH2+]CCCOc1cc2[nH+]c(N3CCC[N@H+](C)CC3)nc(NC3CC[NH+](C)CC3)c2cc1OC ZINC000058575129 563207613 /nfs/dbraw/zinc/20/76/13/563207613.db2.gz OFQMBJXGHLVKIV-UHFFFAOYSA-N 4 2 471.650 2.275 1 0 JEAFLP C[NH2+]CCCOc1cc2[nH+]c(N3CCC[N@@H+](C)CC3)nc(NC3CC[NH+](C)CC3)c2cc1OC ZINC000058575129 563207614 /nfs/dbraw/zinc/20/76/14/563207614.db2.gz OFQMBJXGHLVKIV-UHFFFAOYSA-N 4 2 471.650 2.275 1 0 JEAFLP COCCCNC(=O)c1cccc(C[NH+]2CCN(C(=O)C3CC[NH+](Cc4ccncc4)CC3)CC2)c1 ZINC000058592276 563208235 /nfs/dbraw/zinc/20/82/35/563208235.db2.gz QSAOZDKFQFDNNG-UHFFFAOYSA-N 2 2 493.652 2.404 1 0 JEAFLP COc1ccc2[nH+]ccc(-n3cc4c(n3)CC[C@H]([NH2+]Cc3ccc5c(n3)NC(=O)CO5)C4)c2n1 ZINC000028817443 563079785 /nfs/dbraw/zinc/07/97/85/563079785.db2.gz JEPFMFLBIXFTTK-HNNXBMFYSA-N 2 2 457.494 2.197 1 0 JEAFLP Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@@H]1C[NH2+]CC[C@@H]1[NH2+]Cc1ccc(Cl)cc1 ZINC000040974654 563161750 /nfs/dbraw/zinc/16/17/50/563161750.db2.gz KFNLXORUUXKZHY-RBUKOAKNSA-N 2 2 483.922 2.307 1 0 JEAFLP C[C@@H]1[NH2+][C@H](CCCCCCCCC[C@](O)(C[NH2+][C@]2(C)CCN[C@H]([NH3+])C2)CC(=O)[O-])CC[C@H]1O ZINC000085487983 291474240 /nfs/dbraw/zinc/47/42/40/291474240.db2.gz FLYSXXVQOPKKGI-QEDCYNNMSA-N 2 2 470.699 2.221 1 0 biogenic,in-vitro JEAFLP C[N@@H+]1CCc2c(sc3ncn(CC[NH+]4CCN(c5ncnc6ccccc65)CC4)c(=O)c23)C1 ZINC000028530575 563068811 /nfs/dbraw/zinc/06/88/11/563068811.db2.gz BNIIEOMYFXARQU-UHFFFAOYSA-N 2 2 461.595 2.211 1 0 JEAFLP C[N@H+]1CCc2c(sc3ncn(CC[NH+]4CCN(c5ncnc6ccccc65)CC4)c(=O)c23)C1 ZINC000028530575 563068812 /nfs/dbraw/zinc/06/88/12/563068812.db2.gz BNIIEOMYFXARQU-UHFFFAOYSA-N 2 2 461.595 2.211 1 0 JEAFLP [NH3+][C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@@H]1Cn1cc[nH+]c1)Cc1cc(F)c(F)cc1F ZINC000028959119 563088740 /nfs/dbraw/zinc/08/87/40/563088740.db2.gz CKIFCELIDODOGV-WBMJQRKESA-N 2 2 487.408 2.454 1 0 JEAFLP C[N@@H+]1CCc2nc(C(=O)N[C@@H]3C[NH2+]CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000029128648 563096448 /nfs/dbraw/zinc/09/64/48/563096448.db2.gz YHKBTZIBCZKWPV-MAUKXSAKSA-N 2 2 473.002 2.156 1 0 JEAFLP C[N@H+]1CCc2nc(C(=O)N[C@@H]3C[NH2+]CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000029128648 563096450 /nfs/dbraw/zinc/09/64/50/563096450.db2.gz YHKBTZIBCZKWPV-MAUKXSAKSA-N 2 2 473.002 2.156 1 0 JEAFLP C[NH2+]CC(=O)O[C@H](C[C@@H](CCC[C@H](C)O)OC(C)=O)C1(Cc2ccc(O)c(OC)c2)CC[NH2+]CC1 ZINC000085596803 291470997 /nfs/dbraw/zinc/47/09/97/291470997.db2.gz NGICZDJJZRXIGI-SNYIIPAISA-N 2 2 494.629 2.317 1 0 biogenic,in-vitro JEAFLP CCOC(=O)C1=CC(=CCn2cc[nH+]c2)c2c(cc3c(c2OC)C[C@@H]([C@](C)(O)C2CC[NH2+]CC2)O3)O1 ZINC000085594998 560064130 /nfs/dbraw/zinc/06/41/30/560064130.db2.gz SAODXUOQZSAFHX-UPSDRLRGSA-O 2 2 496.584 2.288 1 0 biogenic,in-vitro JEAFLP O=C(OCc1ccccc1)N1CCNCC[NH2+]CCN(C(=O)OCc2ccccc2)CC[NH2+]CC1 ZINC000019362259 563014866 /nfs/dbraw/zinc/01/48/66/563014866.db2.gz VHURGJDXQYGKNG-UHFFFAOYSA-N 2 2 483.613 2.046 1 0 JEAFLP CSc1ccc(C[NH2+][C@@H]2CC[NH2+]C[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1 ZINC000040975426 563162009 /nfs/dbraw/zinc/16/20/09/563162009.db2.gz RZNILJFESMQPTO-UXHICEINSA-N 2 2 495.571 2.376 1 0 JEAFLP C[NH+]1CCN(c2nc(NCCNc3cc[nH+]c4cc(Cl)ccc34)[nH+]c(N3CCOCC3)n2)CC1 ZINC000045350303 563191721 /nfs/dbraw/zinc/19/17/21/563191721.db2.gz DPYSMANKITZBLD-UHFFFAOYSA-N 3 2 484.008 2.186 1 0 JEAFLP CC(C)Nc1ccc[nH+]c1N1CCN(C(=O)c2ccc(C(=O)NCCCn3cc[nH+]c3)cn2)CC1 ZINC000003923608 562929937 /nfs/dbraw/zinc/92/99/37/562929937.db2.gz SLOMCTXEILJLPN-UHFFFAOYSA-N 2 2 476.585 2.276 1 0 JEAFLP C[NH+]1CCC=C(c2nsnc2OCCOCCOc2nsnc2C2=CCC[N@@H+](C)C2)C1 ZINC000013471095 562965465 /nfs/dbraw/zinc/96/54/65/562965465.db2.gz HNWCHNFPEDKCFF-UHFFFAOYSA-N 2 2 464.617 2.302 1 0 JEAFLP C[NH+]1CCC=C(c2nsnc2OCCOCCOc2nsnc2C2=CCC[N@H+](C)C2)C1 ZINC000013471095 562965467 /nfs/dbraw/zinc/96/54/67/562965467.db2.gz HNWCHNFPEDKCFF-UHFFFAOYSA-N 2 2 464.617 2.302 1 0 JEAFLP C[N@@H+]1CCc2nc(C(=O)N[C@H]3CC[NH2+]C[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000058487372 563206597 /nfs/dbraw/zinc/20/65/97/563206597.db2.gz IXZPJIUGSCCDCQ-MAUKXSAKSA-N 2 2 473.002 2.156 1 0 JEAFLP C[N@H+]1CCc2nc(C(=O)N[C@H]3CC[NH2+]C[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000058487372 563206598 /nfs/dbraw/zinc/20/65/98/563206598.db2.gz IXZPJIUGSCCDCQ-MAUKXSAKSA-N 2 2 473.002 2.156 1 0 JEAFLP C[N@@H+]1CCc2nc(C(=O)N[C@H]3C[NH2+]CC[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000058538551 563207057 /nfs/dbraw/zinc/20/70/57/563207057.db2.gz YHKBTZIBCZKWPV-QAPCUYQASA-N 2 2 473.002 2.156 1 0 JEAFLP C[N@H+]1CCc2nc(C(=O)N[C@H]3C[NH2+]CC[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000058538551 563207058 /nfs/dbraw/zinc/20/70/58/563207058.db2.gz YHKBTZIBCZKWPV-QAPCUYQASA-N 2 2 473.002 2.156 1 0 JEAFLP CNC(=[NH2+])N[C@H](CCCC(=O)C=C(O)CCc1ccc(O)c2c1CCCO2)CCn1cc[nH+]c1 ZINC000085627068 560069030 /nfs/dbraw/zinc/06/90/30/560069030.db2.gz FIWGLJJANCYIKL-LJQANCHMSA-O 2 2 470.594 2.167 1 0 biogenic,in-vitro JEAFLP CNC(=[NH2+])N[C@H](CCCC(O)=CC(=O)CCc1ccc(O)c2c1CCCO2)CCn1cc[nH+]c1 ZINC000085627068 560069032 /nfs/dbraw/zinc/06/90/32/560069032.db2.gz FIWGLJJANCYIKL-LJQANCHMSA-O 2 2 470.594 2.167 1 0 biogenic,in-vitro JEAFLP C[N@@H+]1CCc2c(sc3ncn(CC[NH+]4CCN(c5cccc6c5OCC6)CC4)c(=O)c23)C1 ZINC000028564136 563069117 /nfs/dbraw/zinc/06/91/17/563069117.db2.gz UZHXJUBRPSNHMZ-UHFFFAOYSA-N 2 2 451.596 2.203 1 0 JEAFLP C[N@H+]1CCc2c(sc3ncn(CC[NH+]4CCN(c5cccc6c5OCC6)CC4)c(=O)c23)C1 ZINC000028564136 563069118 /nfs/dbraw/zinc/06/91/18/563069118.db2.gz UZHXJUBRPSNHMZ-UHFFFAOYSA-N 2 2 451.596 2.203 1 0 JEAFLP Cc1ccc(O)c(Cn2c3cccc(C)c3[nH+]c2NC2CC[NH+](CCCS(N)(=O)=O)CC2)n1 ZINC000028710358 563076112 /nfs/dbraw/zinc/07/61/12/563076112.db2.gz ZOZLDFWBMGPRCT-UHFFFAOYSA-N 2 2 472.615 2.357 1 0 JEAFLP Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@H]1C[NH2+]CC[C@H]1[NH2+]Cc1ccc(Cl)cc1 ZINC000040974647 563161767 /nfs/dbraw/zinc/16/17/67/563161767.db2.gz KFNLXORUUXKZHY-MOPGFXCFSA-N 2 2 483.922 2.307 1 0 JEAFLP CSc1ccc(C[NH2+][C@@H]2CC[NH2+]C[C@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1 ZINC000040975430 563161948 /nfs/dbraw/zinc/16/19/48/563161948.db2.gz RZNILJFESMQPTO-WOJBJXKFSA-N 2 2 495.571 2.376 1 0 JEAFLP COc1ccc2[nH+]ccc(N3C[C@H]4C[C@@H]3CN4CC[NH2+]Cc3ccc4c(n3)NC(=O)CS4)c2n1 ZINC000045303152 563187100 /nfs/dbraw/zinc/18/71/00/563187100.db2.gz QQJOKCCSGTWGHZ-IAGOWNOFSA-N 2 2 477.594 2.130 1 0 JEAFLP C[NH+](C)CCNc1nc(NCCNc2cc[nH+]c3cc(Cl)ccc23)[nH+]c(N2CCOCC2)n1 ZINC000045375022 563194194 /nfs/dbraw/zinc/19/41/94/563194194.db2.gz BMNQWSPDYAFEKK-UHFFFAOYSA-N 3 2 471.997 2.407 1 0 JEAFLP COc1ccc2ncc(F)c(CC[N@@H+]3C[C@@H](O)[C@@H](C[NH2+]Cc4ccc5c(n4)NC(=O)CS5)C3)c2c1 ZINC000038217996 563133413 /nfs/dbraw/zinc/13/34/13/563133413.db2.gz VFGMTFXNQGKJBI-OYHNWAKOSA-N 2 2 497.596 2.447 1 0 JEAFLP COc1ccc2ncc(F)c(CC[N@H+]3C[C@@H](O)[C@@H](C[NH2+]Cc4ccc5c(n4)NC(=O)CS5)C3)c2c1 ZINC000038217996 563133414 /nfs/dbraw/zinc/13/34/14/563133414.db2.gz VFGMTFXNQGKJBI-OYHNWAKOSA-N 2 2 497.596 2.447 1 0 JEAFLP COc1ccc2ncc(F)c([C@H](O)C[NH+]3CCC([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CC3)c2c1 ZINC000045167157 563173025 /nfs/dbraw/zinc/17/30/25/563173025.db2.gz CQPXRVSXLDUGTO-OAQYLSRUSA-N 2 2 481.528 2.396 1 0 JEAFLP C[C@@H]1[NH2+][C@H](C2CCC(CCCCC[C@](O)(C[NH2+][C@]3(C)CCN[C@H]([NH3+])C3)CC(=O)[O-])CC2)CC[C@H]1O ZINC000085487930 291474263 /nfs/dbraw/zinc/47/42/63/291474263.db2.gz RUQIQCINBJMNCF-RVLNROIASA-N 2 2 496.737 2.467 1 0 biogenic,in-vitro JEAFLP O=C(CC[NH+]1CCOCC1)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CC[NH+]3CCOCC3)ccc1-2 ZINC000013557224 562973980 /nfs/dbraw/zinc/97/39/80/562973980.db2.gz JPPMRLYEYOUCDF-UHFFFAOYSA-N 2 2 492.576 2.220 1 0 JEAFLP CC(C)(COc1ccc(-n2cc[nH+]c2)cc1)[NH2+]C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1 ZINC000026024938 563022061 /nfs/dbraw/zinc/02/20/61/563022061.db2.gz DFMWOTVQIINEOY-FQEVSTJZSA-N 2 2 474.583 2.431 1 0 JEAFLP [NH3+][C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@H]1Cn1cc[nH+]c1)Cc1cc(F)c(F)cc1F ZINC000028959123 563088749 /nfs/dbraw/zinc/08/87/49/563088749.db2.gz CKIFCELIDODOGV-MLGOLLRUSA-N 2 2 487.408 2.454 1 0 JEAFLP Cn1nnn(CC[NH+]2CCC(Nc3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)c1=O ZINC000029565794 563107385 /nfs/dbraw/zinc/10/73/85/563107385.db2.gz UBOJTHHXCQIJRC-UHFFFAOYSA-N 2 2 450.522 2.090 1 0 JEAFLP COc1ccc2c(c1)N(CC[NH+]1CCC([NH2+]Cc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)OC2 ZINC000034843801 563116822 /nfs/dbraw/zinc/11/68/22/563116822.db2.gz OMHYWQXDTNWHST-UHFFFAOYSA-N 2 2 467.526 2.132 1 0 JEAFLP COc1cc2c(cc1OCCCCC(N)=O)[nH+]c(N1CCC[N@H+](C)CC1)nc2NC1CC[NH+](C)CC1 ZINC000036382575 563128152 /nfs/dbraw/zinc/12/81/52/563128152.db2.gz JMKYJJXYHHOAKI-UHFFFAOYSA-N 3 2 499.660 2.321 1 0 JEAFLP COc1cc2c(cc1OCCCCC(N)=O)[nH+]c(N1CCC[N@@H+](C)CC1)nc2NC1CC[NH+](C)CC1 ZINC000036382575 563128153 /nfs/dbraw/zinc/12/81/53/563128153.db2.gz JMKYJJXYHHOAKI-UHFFFAOYSA-N 3 2 499.660 2.321 1 0 JEAFLP COc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)COc3ccc(N)[nH+]c3)cc2)cc1 ZINC000026253516 563024554 /nfs/dbraw/zinc/02/45/54/563024554.db2.gz BABQBPWZRXVDNQ-IBGZPJMESA-N 2 2 472.567 2.045 1 0 JEAFLP CNc1nc(N2CC[NH+](C)CC2)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)[nH+]1 ZINC000059255385 563208958 /nfs/dbraw/zinc/20/89/58/563208958.db2.gz JXPKVUBSJSCTLI-UHFFFAOYSA-N 2 2 492.550 2.217 1 0 JEAFLP Nc1nc(N2CC[N@@H+]3C[C@@H](C[NH2+]Cc4ccc(F)cc4F)CC[C@H]3C2)nc2nc(-c3ccco3)nn21 ZINC000013585865 562976396 /nfs/dbraw/zinc/97/63/96/562976396.db2.gz WMQUITKHVXQQNT-QAPCUYQASA-N 2 2 495.538 2.330 1 0 JEAFLP Nc1nc(N2CC[N@H+]3C[C@@H](C[NH2+]Cc4ccc(F)cc4F)CC[C@H]3C2)nc2nc(-c3ccco3)nn21 ZINC000013585865 562976398 /nfs/dbraw/zinc/97/63/98/562976398.db2.gz WMQUITKHVXQQNT-QAPCUYQASA-N 2 2 495.538 2.330 1 0 JEAFLP CN(C)S(=O)(=O)c1ccc(COc2ccc(N3C(=[NH2+])NC(=[NH2+])NC3(C)C)cc2Cl)cc1 ZINC000016954719 563013243 /nfs/dbraw/zinc/01/32/43/563013243.db2.gz TVMVTBFTXGRIDL-UHFFFAOYSA-N 2 2 464.979 2.355 1 0 JEAFLP [NH3+][C@H](Cc1ccc(O)cc1)C(=O)N1CC[NH+](CCCOc2ccc(C(=O)C3CC3)cc2)CC1 ZINC000013444811 562963958 /nfs/dbraw/zinc/96/39/58/562963958.db2.gz USVPOSBOAJRHOO-XMMPIXPASA-N 2 2 451.567 2.468 1 0 JEAFLP COc1ccc2[nH+]ccc(N3CCCN(CC[NH2+]Cc4ccc5c(n4)NC(=O)CS5)CC3)c2n1 ZINC000022878398 563017408 /nfs/dbraw/zinc/01/74/08/563017408.db2.gz NZBZHXQYWAUQHJ-UHFFFAOYSA-N 2 2 479.610 2.380 1 0 JEAFLP COc1ccc2[nH+]ccc(N3CCC[N@H+](CCNCc4ccc5c(n4)NC(=O)CS5)CC3)c2n1 ZINC000022878398 563017410 /nfs/dbraw/zinc/01/74/10/563017410.db2.gz NZBZHXQYWAUQHJ-UHFFFAOYSA-N 2 2 479.610 2.380 1 0 JEAFLP COc1ccc2[nH+]ccc(N3CCC[N@@H+](CCNCc4ccc5c(n4)NC(=O)CS5)CC3)c2n1 ZINC000022878398 563017411 /nfs/dbraw/zinc/01/74/11/563017411.db2.gz NZBZHXQYWAUQHJ-UHFFFAOYSA-N 2 2 479.610 2.380 1 0 JEAFLP Nc1ccc(OC[C@@H](O)C[NH2+]CCc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c[nH+]1 ZINC000026189716 563024290 /nfs/dbraw/zinc/02/42/90/563024290.db2.gz UMRMQEWJURCGSN-IBGZPJMESA-N 2 2 460.531 2.176 1 0 JEAFLP C[N@@H+]1CCc2nc(C(=O)N[C@H]3CC[NH2+]C[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000029128594 563096283 /nfs/dbraw/zinc/09/62/83/563096283.db2.gz IXZPJIUGSCCDCQ-YJBOKZPZSA-N 2 2 473.002 2.156 1 0 JEAFLP C[N@H+]1CCc2nc(C(=O)N[C@H]3CC[NH2+]C[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000029128594 563096284 /nfs/dbraw/zinc/09/62/84/563096284.db2.gz IXZPJIUGSCCDCQ-YJBOKZPZSA-N 2 2 473.002 2.156 1 0 JEAFLP COc1ccc2ncc(F)c(CC[NH+]3CCC([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CC3)c2n1 ZINC000038433141 563134587 /nfs/dbraw/zinc/13/45/87/563134587.db2.gz IHRMEFNNKFVCAH-UHFFFAOYSA-N 2 2 466.517 2.300 1 0 JEAFLP CN(CC(=O)N1CC[NH+](C2CC[NH+](C)CC2)CC1)C(=O)c1nc2ccccc2n1Cc1ccccc1 ZINC000040952465 563159941 /nfs/dbraw/zinc/15/99/41/563159941.db2.gz MLLSBDSNNSENKU-UHFFFAOYSA-N 2 2 488.636 2.395 1 0 JEAFLP C[C@@H]1C[N@H+](CCc2ccncc2)CCN1S(=O)(=O)c1ccc(C2(C[NH+]3CCOCC3)CC2)cc1 ZINC000040950615 563159479 /nfs/dbraw/zinc/15/94/79/563159479.db2.gz ZCTFCIROSWFYBV-JOCHJYFZSA-N 2 2 484.666 2.383 1 0 JEAFLP C[C@@H]1C[N@@H+](CCc2ccncc2)CCN1S(=O)(=O)c1ccc(C2(C[NH+]3CCOCC3)CC2)cc1 ZINC000040950615 563159480 /nfs/dbraw/zinc/15/94/80/563159480.db2.gz ZCTFCIROSWFYBV-JOCHJYFZSA-N 2 2 484.666 2.383 1 0 JEAFLP COc1ccc2ncc(F)c(CC[N@H+]3C[C@@H](C[NH2+]Cc4ccc5c(c4)OCCO5)[C@H](O)C3)c2n1 ZINC000045168720 563173811 /nfs/dbraw/zinc/17/38/11/563173811.db2.gz KTETZVGDWLNMRZ-DYESRHJHSA-N 2 2 468.529 2.174 1 0 JEAFLP COc1ccc2ncc(F)c(CC[N@@H+]3C[C@@H](C[NH2+]Cc4ccc5c(c4)OCCO5)[C@H](O)C3)c2n1 ZINC000045168720 563173812 /nfs/dbraw/zinc/17/38/12/563173812.db2.gz KTETZVGDWLNMRZ-DYESRHJHSA-N 2 2 468.529 2.174 1 0 JEAFLP CC(C)(COc1ccc(-n2cc[nH+]c2)cc1)[NH2+]C[C@@H](O)COc1ccc(NS(C)(=O)=O)cc1 ZINC000026024930 563022045 /nfs/dbraw/zinc/02/20/45/563022045.db2.gz DFMWOTVQIINEOY-HXUWFJFHSA-N 2 2 474.583 2.431 1 0 JEAFLP COc1ccc(OC)c(N2CC[NH+](CCn3cnc4sc5c(c4c3=O)CC[N@@H+](C)C5)CC2)c1 ZINC000028530064 563068660 /nfs/dbraw/zinc/06/86/60/563068660.db2.gz MQMNWSMVVMWOMS-UHFFFAOYSA-N 2 2 469.611 2.285 1 0 JEAFLP COc1ccc(OC)c(N2CC[NH+](CCn3cnc4sc5c(c4c3=O)CC[N@H+](C)C5)CC2)c1 ZINC000028530064 563068661 /nfs/dbraw/zinc/06/86/61/563068661.db2.gz MQMNWSMVVMWOMS-UHFFFAOYSA-N 2 2 469.611 2.285 1 0 JEAFLP COc1cnc(-c2cc(Cl)ccc2F)nc1Nc1cc[nH+]cc1C(=O)NCC[NH2+]CCO ZINC000028822232 563081029 /nfs/dbraw/zinc/08/10/29/563081029.db2.gz HXZRUSOYDCGMMF-UHFFFAOYSA-N 2 2 460.897 2.395 1 0 JEAFLP C[NH+](C)CCNc1nc2cc3cccc4c3c(c2s1)C(=O)N(CC[NH2+]CC[NH+](C)C)C4=O ZINC000028876785 563084474 /nfs/dbraw/zinc/08/44/74/563084474.db2.gz IEDGQHREKDVDNR-UHFFFAOYSA-N 3 2 454.600 2.170 1 0 JEAFLP C[NH+]1CCC([NH+]2CCN(C(=O)CCNC(=O)c3nc4ccccc4n3Cc3ccccc3)CC2)CC1 ZINC000040422684 563141975 /nfs/dbraw/zinc/14/19/75/563141975.db2.gz CCDPIPBMPBOSKQ-UHFFFAOYSA-N 2 2 488.636 2.443 1 0 JEAFLP Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@H]1C[NH2+]CC[C@@H]1[NH2+]Cc1ccc(Cl)cc1 ZINC000040974649 563161772 /nfs/dbraw/zinc/16/17/72/563161772.db2.gz KFNLXORUUXKZHY-OALUTQOASA-N 2 2 483.922 2.307 1 0 JEAFLP Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@@H]1C[NH2+]CC[C@H]1[NH2+]Cc1ccc(Cl)cc1 ZINC000040974651 563161795 /nfs/dbraw/zinc/16/17/95/563161795.db2.gz KFNLXORUUXKZHY-RTBURBONSA-N 2 2 483.922 2.307 1 0 JEAFLP CSc1ccc(C[NH2+][C@H]2CC[NH2+]C[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1 ZINC000040975428 563161959 /nfs/dbraw/zinc/16/19/59/563161959.db2.gz RZNILJFESMQPTO-PMACEKPBSA-N 2 2 495.571 2.376 1 0 JEAFLP COc1ccc2ncc(F)c([C@@H](O)C[NH+]3CCC([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CC3)c2c1 ZINC000045167159 563173060 /nfs/dbraw/zinc/17/30/60/563173060.db2.gz CQPXRVSXLDUGTO-NRFANRHFSA-N 2 2 481.528 2.396 1 0 JEAFLP COc1ccc2ncc(F)c(CC[N@H+]3C[C@@H](C[NH2+]Cc4ccc5c(n4)NC(=O)CS5)[C@H](O)C3)c2c1 ZINC000045303209 563187174 /nfs/dbraw/zinc/18/71/74/563187174.db2.gz VFGMTFXNQGKJBI-IVZQSRNASA-N 2 2 497.596 2.447 1 0 JEAFLP COc1ccc2ncc(F)c(CC[N@@H+]3C[C@@H](C[NH2+]Cc4ccc5c(n4)NC(=O)CS5)[C@H](O)C3)c2c1 ZINC000045303209 563187177 /nfs/dbraw/zinc/18/71/77/563187177.db2.gz VFGMTFXNQGKJBI-IVZQSRNASA-N 2 2 497.596 2.447 1 0 JEAFLP C[N@@H+]1CCc2nc(C(=O)N[C@H]3C[NH2+]CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000029128649 563096403 /nfs/dbraw/zinc/09/64/03/563096403.db2.gz YHKBTZIBCZKWPV-YJBOKZPZSA-N 2 2 473.002 2.156 1 0 JEAFLP C[N@H+]1CCc2nc(C(=O)N[C@H]3C[NH2+]CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000029128649 563096405 /nfs/dbraw/zinc/09/64/05/563096405.db2.gz YHKBTZIBCZKWPV-YJBOKZPZSA-N 2 2 473.002 2.156 1 0 JEAFLP COc1ccc2nccc([C@@H](O)C[NH+]3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2n1 ZINC000038470633 563134682 /nfs/dbraw/zinc/13/46/82/563134682.db2.gz PITSXODQFZPJCK-FQEVSTJZSA-N 2 2 451.527 2.092 1 0 JEAFLP Cc1ccc(S(=O)(=O)Nc2cccc3nc(N4CC[NH+](C)CC4)c(N4CC[NH+](C)CC4)nc32)cc1 ZINC000026174914 563023582 /nfs/dbraw/zinc/02/35/82/563023582.db2.gz MLGZNOMEGHLCPJ-UHFFFAOYSA-N 2 2 495.653 2.243 1 0 JEAFLP COc1ccc2[nH+]ccc(-n3cc4c(n3)CC[C@@H]([NH2+]Cc3ccc5c(n3)NC(=O)CO5)C4)c2n1 ZINC000028817444 563079788 /nfs/dbraw/zinc/07/97/88/563079788.db2.gz JEPFMFLBIXFTTK-OAHLLOKOSA-N 2 2 457.494 2.197 1 0 JEAFLP C[N@@H+]1CCc2nc(C(=O)N[C@@H]3CC[NH2+]C[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000029128593 563096295 /nfs/dbraw/zinc/09/62/95/563096295.db2.gz IXZPJIUGSCCDCQ-QAPCUYQASA-N 2 2 473.002 2.156 1 0 JEAFLP C[N@H+]1CCc2nc(C(=O)N[C@@H]3CC[NH2+]C[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000029128593 563096296 /nfs/dbraw/zinc/09/62/96/563096296.db2.gz IXZPJIUGSCCDCQ-QAPCUYQASA-N 2 2 473.002 2.156 1 0 JEAFLP COc1nc2c(cc1F)[nH+]ccc2N1CCN(CC[NH2+]Cc2ccc3c(n2)NC(=O)CS3)CC1 ZINC000045335370 563190048 /nfs/dbraw/zinc/19/00/48/563190048.db2.gz JQNDORQAKYWGGT-UHFFFAOYSA-N 2 2 483.573 2.129 1 0 JEAFLP