smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1ccccc1NC(=O)CCCCCN1C(=O)c2cccc3c(C[NH+]4CCCCC4)c(O)cc(c32)C1=O ZINC000026729794 561816628 /nfs/dbraw/zinc/81/66/28/561816628.db2.gz ICTBILHZNDIZIF-UHFFFAOYSA-N 1 1 514.626 4.909 1 10 KJCFMO C=C1[NH2+]C(=C)C(C(=O)OCC)[C@@H](c2cccc(NC(=O)NCCCN3CCN(c4ccc(OC)cc4)CC3)c2)C1C(=O)OC ZINC000027216718 561848525 /nfs/dbraw/zinc/84/85/25/561848525.db2.gz YCCITMOQBVGYFE-ONLUTYIHSA-N 1 1 605.736 4.840 1 10 KJCFMO C=C1[NH2+]C(=C)C(C(=O)OCC)[C@H](c2cccc(NC(=O)NCCCN3CCN(c4ccc(OC)cc4)CC3)c2)C1C(=O)OC ZINC000027216723 561848520 /nfs/dbraw/zinc/84/85/20/561848520.db2.gz YCCITMOQBVGYFE-SKDBZILTSA-N 1 1 605.736 4.840 1 10 KJCFMO COCCOc1ccc(N2CC[NH+](Cc3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)c(Cl)c1 ZINC000028119651 561904410 /nfs/dbraw/zinc/90/44/10/561904410.db2.gz AXGPHCKLDUJMDG-UHFFFAOYSA-N 1 1 560.058 4.634 1 10 KJCFMO CN(C)c1ccc([C@@H](CNC(=O)Cc2ccc(C(F)(F)F)cc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000028520667 561928992 /nfs/dbraw/zinc/92/89/92/561928992.db2.gz YIZWWKPQHCWRFE-HHHXNRCGSA-N 1 1 510.604 4.994 1 10 KJCFMO CN(C)c1ccc([C@H](CNC(=O)Cc2ccc(C(F)(F)F)cc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000028520669 561928935 /nfs/dbraw/zinc/92/89/35/561928935.db2.gz YIZWWKPQHCWRFE-MHZLTWQESA-N 1 1 510.604 4.994 1 10 KJCFMO Cc1cc(Nc2ccc(O)c(CN3CC[NH+](C)CC3)c2)nc(Nc2nc3cc(Cl)c(Cl)cc3[nH]2)n1 ZINC000028759061 561957438 /nfs/dbraw/zinc/95/74/38/561957438.db2.gz JBAPGDQNYCBYNF-UHFFFAOYSA-N 1 1 513.433 4.908 1 10 KJCFMO Cc1c(C[N@@H+](CCc2ccc(N)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(F)cc2)n1C ZINC000028897910 561979410 /nfs/dbraw/zinc/97/94/10/561979410.db2.gz YKZYBXQFYKHVPD-UHFFFAOYSA-N 1 1 577.651 4.833 1 10 KJCFMO Nc1ccc(Cn2c3ccccc3c3c2[C@@H]2Oc4c5c(ccc4O)C[C@H]4[N@@H+](CC6CC6)CC[C@]52[C@@]4(O)C3)cc1 ZINC000029547038 562030086 /nfs/dbraw/zinc/03/00/86/562030086.db2.gz HNYRFIBNOUYLCL-OUDZLNJNSA-N 1 1 519.645 4.677 1 10 KJCFMO O=C(CN1CC[NH+](Cc2ccccc2)CC1)Nc1cc(O)c(Cn2nc(-c3ccc(C(F)(F)F)cc3)oc2=O)cc1Cl ZINC000044018329 562651487 /nfs/dbraw/zinc/65/14/87/562651487.db2.gz BOFYHEINUMXVSB-UHFFFAOYSA-N 1 1 602.013 4.686 1 10 KJCFMO O=C(NCCC[NH+]1CCCCC1)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2)cc1 ZINC000045496079 562662692 /nfs/dbraw/zinc/66/26/92/562662692.db2.gz KZLRUEFFWHYSAT-UHFFFAOYSA-N 1 1 520.655 4.716 1 10 KJCFMO CCOC(=O)c1cc2c(cc(OC)c(O)c2C[NH+]2CCOCC2)nc1CSc1ccc(F)c(F)c1 ZINC000045497444 562662704 /nfs/dbraw/zinc/66/27/04/562662704.db2.gz RUPHPKYDUQTZHG-UHFFFAOYSA-N 1 1 504.555 4.528 1 10 KJCFMO Cc1ccccc1[C@@H]1C[N@@H+](CCCc2cn(CCCN3CCN(c4ccccc4O)CC3)nn2)CCc2cc(O)c(O)cc21 ZINC000049708636 562670988 /nfs/dbraw/zinc/67/09/88/562670988.db2.gz OMRHDIQWWVVEPC-HKBQPEDESA-N 1 1 596.776 4.538 1 10 KJCFMO Cc1ccccc1[C@@H]1C[N@H+](CCCc2cn(CCCN3CCN(c4ccccc4O)CC3)nn2)CCc2cc(O)c(O)cc21 ZINC000049708636 562670987 /nfs/dbraw/zinc/67/09/87/562670987.db2.gz OMRHDIQWWVVEPC-HKBQPEDESA-N 1 1 596.776 4.538 1 10 KJCFMO Cc1ccccc1[C@H]1C[N@@H+](CCCc2cn(CCCN3CCN(c4ccccc4O)CC3)nn2)CCc2cc(O)c(O)cc21 ZINC000049708639 562670997 /nfs/dbraw/zinc/67/09/97/562670997.db2.gz OMRHDIQWWVVEPC-WJOKGBTCSA-N 1 1 596.776 4.538 1 10 KJCFMO Cc1ccccc1[C@H]1C[N@H+](CCCc2cn(CCCN3CCN(c4ccccc4O)CC3)nn2)CCc2cc(O)c(O)cc21 ZINC000049708639 562670996 /nfs/dbraw/zinc/67/09/96/562670996.db2.gz OMRHDIQWWVVEPC-WJOKGBTCSA-N 1 1 596.776 4.538 1 10 KJCFMO COc1ccccc1N1CCN(CCCc2cn(CCC[N@H+]3CCc4cc(O)c(O)cc4[C@H](c4ccccc4C)C3)nn2)CC1 ZINC000049709759 562671402 /nfs/dbraw/zinc/67/14/02/562671402.db2.gz ACWOUFNDQFUXQN-YTTGMZPUSA-N 1 1 610.803 4.841 1 10 KJCFMO COc1ccccc1N1CCN(CCCc2cn(CCC[N@@H+]3CCc4cc(O)c(O)cc4[C@H](c4ccccc4C)C3)nn2)CC1 ZINC000049709759 562671401 /nfs/dbraw/zinc/67/14/01/562671401.db2.gz ACWOUFNDQFUXQN-YTTGMZPUSA-N 1 1 610.803 4.841 1 10 KJCFMO COc1ccccc1N1CCN(CCCc2cn(CCC[N@H+]3CCc4cc(O)c(O)cc4[C@@H](c4ccccc4C)C3)nn2)CC1 ZINC000049709766 562671435 /nfs/dbraw/zinc/67/14/35/562671435.db2.gz ACWOUFNDQFUXQN-JGCGQSQUSA-N 1 1 610.803 4.841 1 10 KJCFMO COc1ccccc1N1CCN(CCCc2cn(CCC[N@@H+]3CCc4cc(O)c(O)cc4[C@@H](c4ccccc4C)C3)nn2)CC1 ZINC000049709766 562671434 /nfs/dbraw/zinc/67/14/34/562671434.db2.gz ACWOUFNDQFUXQN-JGCGQSQUSA-N 1 1 610.803 4.841 1 10 KJCFMO CS(=O)(=O)Nc1ccc(OC[C@@H](O)C[N@@H+](CCc2ccc(Cl)c(Cl)c2)Cc2ccccc2O)cc1 ZINC000049881591 562690962 /nfs/dbraw/zinc/69/09/62/562690962.db2.gz PVNKTEVKLYEYIV-NRFANRHFSA-N 1 1 539.481 4.555 1 10 KJCFMO CC[N@@H+](CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)Cc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1O ZINC000071332347 562719383 /nfs/dbraw/zinc/71/93/83/562719383.db2.gz QPNCKJILPKFHFA-UHFFFAOYSA-N 1 1 596.065 4.693 1 10 KJCFMO CC[N@H+](CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)Cc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1O ZINC000071332347 562719382 /nfs/dbraw/zinc/71/93/82/562719382.db2.gz QPNCKJILPKFHFA-UHFFFAOYSA-N 1 1 596.065 4.693 1 10 KJCFMO Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(Nc3c4ccccc4[nH+]c4c(C(=O)NCC[NH+](C)C)cccc34)cc2)n1 ZINC000073352564 562738287 /nfs/dbraw/zinc/73/82/87/562738287.db2.gz OVLGKUCOUVDMIU-UHFFFAOYSA-N 1 1 569.691 4.631 1 10 KJCFMO Cc1cc([N-]S(=O)(=O)c2ccc(Nc3c4ccccc4[nH+]c4c(C(=O)NCC[NH+](C)C)cccc34)cc2)no1 ZINC000073370464 562738380 /nfs/dbraw/zinc/73/83/80/562738380.db2.gz MEPBXVRLHNVDKZ-UHFFFAOYSA-N 1 1 544.637 4.520 1 10 KJCFMO CC[NH+]1CCN(C[C@H]2S[C@@H](c3ccc(O)cc3O)N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 ZINC000082158419 562741139 /nfs/dbraw/zinc/74/11/39/562741139.db2.gz NCRUOQUSMTUYTO-FJQKOURKSA-N 1 1 723.860 4.521 1 10 KJCFMO CC[NH+]1CCN(C[C@@H]2S[C@@H](c3ccc(O)cc3O)N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 ZINC000082158420 562741152 /nfs/dbraw/zinc/74/11/52/562741152.db2.gz NCRUOQUSMTUYTO-VBTAUBHQSA-N 1 1 723.860 4.521 1 10 KJCFMO CC[NH+]1CCN(C[C@H]2S[C@H](c3ccc(O)cc3O)N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 ZINC000082158421 562741171 /nfs/dbraw/zinc/74/11/71/562741171.db2.gz NCRUOQUSMTUYTO-QIKUIUABSA-N 1 1 723.860 4.521 1 10 KJCFMO CC[NH+]1CCN(C[C@@H]2S[C@H](c3ccc(O)cc3O)N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 ZINC000082158422 562741167 /nfs/dbraw/zinc/74/11/67/562741167.db2.gz NCRUOQUSMTUYTO-AFPLUKJUSA-N 1 1 723.860 4.521 1 10 KJCFMO CN1CC[NH+](CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccccc5C(N)=O)cc4)SC3=S)cc2)CC1 ZINC000084703511 562749777 /nfs/dbraw/zinc/74/97/77/562749777.db2.gz KLRBTXKTXZJLEQ-HFTWOUSFSA-N 1 1 588.755 5.000 1 10 KJCFMO CN1CC[NH+](CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5cccc(C(N)=O)c5)cc4)SC3=S)cc2)CC1 ZINC000084703514 562749747 /nfs/dbraw/zinc/74/97/47/562749747.db2.gz CDSCWARZCDEAKD-RRAHZORUSA-N 1 1 588.755 5.000 1 10 KJCFMO CN1CC[NH+](CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(C(N)=O)cc5)cc4)SC3=S)cc2)CC1 ZINC000084703519 562749770 /nfs/dbraw/zinc/74/97/70/562749770.db2.gz LPYRYZSEMBYMFP-HFTWOUSFSA-N 1 1 588.755 5.000 1 10 KJCFMO NC(=O)c1cccc(-c2ccc(/C=C3\SC(=S)N(c4ccc(OCCC[NH+]5CCOCC5)cc4)C3=O)o2)c1 ZINC000084705102 562749878 /nfs/dbraw/zinc/74/98/78/562749878.db2.gz LBWNYKJJLDNZAH-BWAHOGKJSA-N 1 1 549.674 4.552 1 10 KJCFMO CC[NH2+][C@@H]1C=C2C=CCC[C@H]2C[C@H]1COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc3c1CC[C@H](NC)N3)C(=O)c1ccccc1C2=O ZINC000085592586 565147966 /nfs/dbraw/zinc/14/79/66/565147966.db2.gz WMZDDQICALEWBP-OICLUHGOSA-N 1 1 680.846 4.638 1 10 biogenic,in-vitro KJCFMO CC[NH2+][C@H]1C[C@H]2C=CCC[C@H]2C[C@@H]1COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc3c1CC[C@H](NC)N3)C(=O)c1ccccc1C2=O ZINC000085592591 565147856 /nfs/dbraw/zinc/14/78/56/565147856.db2.gz HORUMIIFZYRYGR-RTFXVTHWSA-N 1 1 682.862 4.717 1 10 biogenic,in-vitro KJCFMO CC[NH2+][C@H]1C[C@H]2C=CCC[C@H]2C[C@@H]1[C@H](CCCO)OC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592609 565147954 /nfs/dbraw/zinc/14/79/54/565147954.db2.gz BALLOVMDNKFJGC-MIGQNXEYSA-N 1 1 671.835 4.537 1 10 biogenic,in-vitro KJCFMO CCCC[C@H](C[NH2+]CCC)COC(=O)[C@]12O[C@@]1(C/C=C(\C)CCc1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592690 560065600 /nfs/dbraw/zinc/06/56/00/560065600.db2.gz SIGYZJRPTMHTAC-NSIYZSDKSA-N 1 1 547.696 4.869 1 10 biogenic,in-vitro KJCFMO NCOc1cc(CCC(=O)C[C@H](O)[C@@H]2C=C[C@H]3C[C@H](Cc4ccccc4)[C@@H]2c2cc(O)c(O)c(OC4CC[NH2+]CC4)c23)ccc1O ZINC000085625336 291880054 /nfs/dbraw/zinc/88/00/54/291880054.db2.gz QEJKHOBJHAZGKF-CKRVWVQXSA-N 1 1 628.766 4.798 1 10 biogenic,in-vitro KJCFMO COc1cc(CC[C@@H](O)[C@H](C(=O)CCc2cc(O)c(O)c(OC)c2)[C@]23CCC[C@H]2CCc2c(N)[nH+]ccc23)ccc1O ZINC000085625802 560069350 /nfs/dbraw/zinc/06/93/50/560069350.db2.gz JQIIPLZOXDSYET-JIBZPDBRSA-N 1 1 576.690 4.594 1 10 biogenic,in-vitro KJCFMO COc1ccc(C[NH2+][C@@H](C(=O)N[C@H](C(=O)NCc2ccccc2O)C(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)(C)C)cc1 ZINC000095542909 562756944 /nfs/dbraw/zinc/75/69/44/562756944.db2.gz ZYBJJWCSOJGVBM-UREOVUFLSA-N 1 1 795.978 4.746 1 10 KJCFMO C[C@@H](CO)N1C[C@H](C)[C@@H](C[N@@H+](C)Cc2ccc(-c3ccccc3)cc2)Oc2ccc(N(C)C)cc2CC1=O ZINC000095568011 562766257 /nfs/dbraw/zinc/76/62/57/562766257.db2.gz VJTOFUZUQYTCES-ISTJGCCRSA-N 1 1 515.698 4.701 1 10 KJCFMO C[C@H](CO)N1C[C@@H](C)[C@H](C[N@@H+](C)Cc2ccc(Oc3ccccc3)cc2)Oc2ccc(N(C)C)cc2CC1=O ZINC000095569735 562767652 /nfs/dbraw/zinc/76/76/52/562767652.db2.gz KPMYWLOWNANZDW-GQIGMWPISA-N 1 1 531.697 4.826 1 10 KJCFMO C[C@@H](CO)N1C[C@H](C)[C@H](C[N@@H+](C)Cc2ccc(Oc3ccccc3)cc2)Oc2ccc(N(C)C)cc2CC1=O ZINC000095570291 562768080 /nfs/dbraw/zinc/76/80/80/562768080.db2.gz KPMYWLOWNANZDW-MKGJDZFWSA-N 1 1 531.697 4.826 1 10 KJCFMO C[C@H](CO)N1C[C@H](C)[C@@H](C[N@@H+](C)Cc2ccc(Oc3ccccc3)cc2)Oc2ccc(N(C)C)cc2C1=O ZINC000095570961 562768678 /nfs/dbraw/zinc/76/86/78/562768678.db2.gz WHHZCPPSCKMHDQ-DDFCPOBKSA-N 1 1 517.670 4.897 1 10 KJCFMO C[C@@H](CO)N1C[C@@H](C)[C@@H](C[N@@H+](C)Cc2ccc(Oc3ccccc3)cc2)Oc2ccc(N(C)C)cc2C1=O ZINC000095600484 562778893 /nfs/dbraw/zinc/77/88/93/562778893.db2.gz WHHZCPPSCKMHDQ-DUELTEGESA-N 1 1 517.670 4.897 1 10 KJCFMO C[C@@H](CO)N1C[C@@H](C)[C@H](C[N@@H+](C)Cc2ccc(Oc3ccccc3)cc2)Oc2ccc(N(C)C)cc2CC1=O ZINC000095600712 562779163 /nfs/dbraw/zinc/77/91/63/562779163.db2.gz KPMYWLOWNANZDW-OXYPMYLPSA-N 1 1 531.697 4.826 1 10 KJCFMO C[C@@H](CO)N1C[C@@H](C)[C@@H](C[N@@H+](C)Cc2ccc3c(c2)OCCN3C)OCc2ccccc2-c2ccccc2C1=O ZINC000095604267 562780907 /nfs/dbraw/zinc/78/09/07/562780907.db2.gz LYDBHCHWWOEKQE-MKVNITDJSA-N 1 1 543.708 4.672 1 10 KJCFMO COc1ccc(CNC(=O)[C@@H](NC(=O)[C@H]([NH2+]Cc2ccccc2)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)(C)C)C(C)C)c(O)c1 ZINC000095608326 562783472 /nfs/dbraw/zinc/78/34/72/562783472.db2.gz XINFYDIPDLQLLG-UREOVUFLSA-N 1 1 795.978 4.746 1 10 KJCFMO O=C1c2ccccc2-c2c1c1cc([N+](=O)[O-])c([N+](=O)[O-])cc1c(=O)n2CCNCCC[NH2+]CCn1c2c(c3cc([N+](=O)[O-])c([N+](=O)[O-])cc3c1=O)C(=O)c1ccccc1-2 ZINC000095612732 562785779 /nfs/dbraw/zinc/78/57/79/562785779.db2.gz LZYUTTCSULJXRV-UHFFFAOYSA-N 1 1 800.697 4.642 1 10 KJCFMO COc1c(C)c(OC)c2c(c1O)[C@H](CNC(=O)c1cc3cc(OC4CCOCC4)ccc3o1)N1[C@@H](O)[C@@H]3Cc4c(OC)c(C)c(OC)c(O)c4[C@H]([C@@H]1C2)[N@H+]3C ZINC000095612811 562785841 /nfs/dbraw/zinc/78/58/41/562785841.db2.gz SHBQGGJCSWKQPW-VFXCYVGXSA-N 1 1 759.853 4.681 1 10 KJCFMO COc1c(C)c(OC)c2c(c1O)[C@H](CNC(=O)c1cc3cc(OC4CCOCC4)ccc3o1)N1[C@@H](O)[C@@H]3Cc4c(OC)c(C)c(OC)c(O)c4[C@H]([C@@H]1C2)[N@@H+]3C ZINC000095612811 562785840 /nfs/dbraw/zinc/78/58/40/562785840.db2.gz SHBQGGJCSWKQPW-VFXCYVGXSA-N 1 1 759.853 4.681 1 10 KJCFMO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H]([NH+](Cc2ccccc2)Cc2ccccc2)[C@H](O)[C@H](C)O1 ZINC000095749813 562788852 /nfs/dbraw/zinc/78/88/52/562788852.db2.gz VUEZAPSQNPGLMR-LSXHNGFESA-N 1 1 707.776 4.773 1 10 KJCFMO C[C@H](CO)N1C[C@@H](C)[C@@H](C[N@@H+](C)Cc2ccc(-c3ccccc3)cc2)Oc2ccc(N(C)C)cc2CC1=O ZINC000095818814 562789209 /nfs/dbraw/zinc/78/92/09/562789209.db2.gz VJTOFUZUQYTCES-OVMXQCPESA-N 1 1 515.698 4.701 1 10 KJCFMO C[C@@H](CO)N1C[C@@H](C)[C@@H](C[N@@H+](C)Cc2ccc(-c3ccccc3)cc2)Oc2ccc(N(C)C)cc2C1=O ZINC000095848185 562789514 /nfs/dbraw/zinc/78/95/14/562789514.db2.gz QWXLSWOVWSYXDO-DUELTEGESA-N 1 1 501.671 4.772 1 10 KJCFMO CC[C@@]12CC[C@@H]3N(C)c4ccc([C@@H]5[C@H]6O[C@H]6[C@@]6(CC)CC(C(=O)OC)=C7Nc8c(cc(O)c(OC)c8OC)[C@@]78CC[N@H+]5[C@H]86)cc4[C@@]34CCN(C[C@H]3O[C@H]31)[C@H]42 ZINC000096921467 562801449 /nfs/dbraw/zinc/80/14/49/562801449.db2.gz AXBZVPIBJWOFHO-XMONSFOZSA-N 1 1 736.910 4.998 1 10 KJCFMO CC[C@@]12CC[C@@H]3N(C)c4ccc([C@@H]5[C@H]6O[C@H]6[C@@]6(CC)CC(C(=O)OC)=C7Nc8c(cc(O)c(OC)c8OC)[C@@]78CC[N@@H+]5[C@H]86)cc4[C@@]34CCN(C[C@H]3O[C@H]31)[C@H]42 ZINC000096921467 562801448 /nfs/dbraw/zinc/80/14/48/562801448.db2.gz AXBZVPIBJWOFHO-XMONSFOZSA-N 1 1 736.910 4.998 1 10 KJCFMO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([NH+](Cc2ccccc2)Cc2ccccc2)[C@@H](O)[C@@H](C)O1 ZINC000164177965 562849566 /nfs/dbraw/zinc/84/95/66/562849566.db2.gz VUEZAPSQNPGLMR-SKXSQEIHSA-N 1 1 707.776 4.773 1 10 KJCFMO CN1CC[NH+](CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(S(N)(=O)=O)cc5)cc4)SC3=S)cc2)CC1 ZINC000205105504 562874977 /nfs/dbraw/zinc/87/49/77/562874977.db2.gz DGSYZMBMTCIZOM-HFTWOUSFSA-N 1 1 624.810 4.548 1 10 KJCFMO C[C@H](CO)N1C[C@H](C)[C@@H](C[N@@H+](C)Cc2ccccc2)OCCCC[C@H](C)Oc2ccc(N(C)C)cc2C1=O ZINC000095566290 562764846 /nfs/dbraw/zinc/76/48/46/562764846.db2.gz OPCOPDBCCFUTHV-YDXRHMNESA-N 1 1 525.734 4.680 3 10 KJCFMO C[C@H](CO)N1C[C@H](C)[C@H](C[N@@H+](C)Cc2ccccc2)OCCCC[C@@H](C)Oc2ccc(N(C)C)cc2C1=O ZINC000095753627 562788892 /nfs/dbraw/zinc/78/88/92/562788892.db2.gz OPCOPDBCCFUTHV-RPQPUBLWSA-N 1 1 525.734 4.680 3 10 KJCFMO