smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N=C(N)NS(=O)(=O)c1ccc(Nc2c3ccccc3[nH+]c3ccc(C(=O)Nc4ccc(S(N)(=O)=O)cc4)cc32)cc1 ZINC000005538183 561696054 /nfs/dbraw/zinc/69/60/54/561696054.db2.gz WLGZCMOKZFERQM-UHFFFAOYSA-N 1 0 589.659 3.203 1 10 KGCFRO N=C(N)NS(=O)(=O)c1ccc(NC(=O)c2ccc3[nH+]c4ccccc4c(Nc4ccc(S(N)(=O)=O)cc4)c3c2)cc1 ZINC000005538185 561696103 /nfs/dbraw/zinc/69/61/03/561696103.db2.gz PBFAAKVRCJLETB-UHFFFAOYSA-N 1 0 589.659 3.203 1 10 KGCFRO C[N@H+](CCOCCNC(=S)NC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O)Cc1ccccc1 ZINC000013742422 561726398 /nfs/dbraw/zinc/72/63/98/561726398.db2.gz SSLBYIAJNRQECX-UHFFFAOYSA-N 1 0 501.608 3.215 1 10 KGCFRO Nc1c(I)cc(C[C@@H]2[NH2+]CCc3cc(O)c(O)cc32)cc1I ZINC000025421601 561762733 /nfs/dbraw/zinc/76/27/33/561762733.db2.gz PGFBITCPVMBIBU-ZDUSSCGKSA-N 1 0 522.124 3.319 1 10 KGCFRO Nc1c(I)cc(C[C@H]2[NH2+]CCc3cc(O)c(O)cc32)cc1I ZINC000025421606 561762723 /nfs/dbraw/zinc/76/27/23/561762723.db2.gz PGFBITCPVMBIBU-CYBMUJFWSA-N 1 0 522.124 3.319 1 10 KGCFRO Oc1cc2c(cc1O)[C@H](Cc1cc(I)c(O)c(I)c1)[NH2+]CC2 ZINC000025421621 561762771 /nfs/dbraw/zinc/76/27/71/561762771.db2.gz GVFDUZTYRLNDSS-ZDUSSCGKSA-N 1 0 523.108 3.442 1 10 KGCFRO Oc1cc2c(cc1O)[C@@H](Cc1cc(I)c(O)c(I)c1)[NH2+]CC2 ZINC000025421626 561762752 /nfs/dbraw/zinc/76/27/52/561762752.db2.gz GVFDUZTYRLNDSS-CYBMUJFWSA-N 1 0 523.108 3.442 1 10 KGCFRO CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)C[N+]#N ZINC000026289140 561780335 /nfs/dbraw/zinc/78/03/35/561780335.db2.gz KIUWFOYWPQRVPE-GSDHBNRESA-N 1 0 565.671 3.161 1 10 KGCFRO C[C@@H](OC(=O)Nc1ccccc1)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O ZINC000026401670 561788435 /nfs/dbraw/zinc/78/84/35/561788435.db2.gz KXGDCMYKSRSNJM-RZIMZFPYSA-N 1 0 618.639 3.069 1 10 KGCFRO C[C@@H]1O[C@H](O[C@H]2C[C@](O)(COC(=O)Nc3ccc(Cl)cc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H]([NH3+])[C@@H]1O ZINC000026473835 561790821 /nfs/dbraw/zinc/79/08/21/561790821.db2.gz XQYZDZYUGFIYDG-VXDACUGHSA-N 1 0 639.057 3.333 1 10 KGCFRO [NH3+]CCC(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc32)cc1 ZINC000026841965 561826007 /nfs/dbraw/zinc/82/60/07/561826007.db2.gz WHUJONFNCOYTKG-UHFFFAOYSA-N 1 0 508.560 3.247 1 10 KGCFRO C[C@@H]([NH3+])C(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc32)cc1 ZINC000026847009 561826621 /nfs/dbraw/zinc/82/66/21/561826621.db2.gz KJVDHAKLGZSUOP-OAHLLOKOSA-N 1 0 508.560 3.245 1 10 KGCFRO C[C@H]([NH3+])C(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc32)cc1 ZINC000026847016 561826625 /nfs/dbraw/zinc/82/66/25/561826625.db2.gz KJVDHAKLGZSUOP-HNNXBMFYSA-N 1 0 508.560 3.245 1 10 KGCFRO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(NCON3C(=O)CNC3=O)ccc21 ZINC000026850009 561827105 /nfs/dbraw/zinc/82/71/05/561827105.db2.gz NCWSWUGHDLEYBJ-UHFFFAOYSA-N 1 0 536.570 3.365 1 10 KGCFRO C[C@@H](OCc1ccccc1)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)C[N+]#N ZINC000027088910 561836909 /nfs/dbraw/zinc/83/69/09/561836909.db2.gz LBHZENZJHZCTRR-UDZXTKBFSA-N 1 0 514.582 3.484 1 10 KGCFRO C[C@H](OCc1ccccc1)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)C[N+]#N ZINC000027088918 561836902 /nfs/dbraw/zinc/83/69/02/561836902.db2.gz LBHZENZJHZCTRR-NOOLENRPSA-N 1 0 514.582 3.484 1 10 KGCFRO C[NH2+]C[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N1CCC(CCF)CC1 ZINC000027109699 561841095 /nfs/dbraw/zinc/84/10/95/561841095.db2.gz LIVCJZZGPIQMOO-YTMVLYRLSA-N 1 0 596.773 3.394 1 10 KGCFRO COC(=O)C1=C(C)NC(=O)N(C(=O)NCCC[NH+]2CCN(c3ccc(OC)cc3)CC2)[C@@H]1c1ccc(F)c(F)c1 ZINC000027526951 561866539 /nfs/dbraw/zinc/86/65/39/561866539.db2.gz FVPNEWFMSBECIY-RUZDIDTESA-N 1 0 557.598 3.409 1 10 KGCFRO COC(=O)C1=C(C)NC(=O)N(C(=O)NCCC[NH+]2CCN(c3ccc(OC)cc3)CC2)[C@H]1c1ccc(F)c(F)c1 ZINC000027526953 561866524 /nfs/dbraw/zinc/86/65/24/561866524.db2.gz FVPNEWFMSBECIY-VWLOTQADSA-N 1 0 557.598 3.409 1 10 KGCFRO CN1c2cccnc2N(C)c2nc(C[NH2+]CCCNCC3=N[C@H]4[C@@H](C=C3)N(C)c3ncccc3N4C)ccc21 ZINC000028021153 561898558 /nfs/dbraw/zinc/89/85/58/561898558.db2.gz GYADNQJPICJKNH-LEAFIULHSA-N 1 0 524.677 3.082 1 10 KGCFRO CN1c2cccnc2N(C)c2nc(C[NH2+]CCCNCC3=N[C@H]4[C@H](C=C3)N(C)c3ncccc3N4C)ccc21 ZINC000028021159 561898566 /nfs/dbraw/zinc/89/85/66/561898566.db2.gz GYADNQJPICJKNH-LBNVMWSVSA-N 1 0 524.677 3.082 1 10 KGCFRO CN1c2cccnc2N(C)c2nc(C[NH2+]CCCNCC3=N[C@H]4[C@@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000028087927 561899418 /nfs/dbraw/zinc/89/94/18/561899418.db2.gz ZWZGOQLYEZIYNW-UFHPHHKVSA-N 1 0 524.677 3.082 1 10 KGCFRO CN1c2cccnc2N(C)c2nc(C[NH2+]CCCNCC3=N[C@H]4[C@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000028087935 561899435 /nfs/dbraw/zinc/89/94/35/561899435.db2.gz ZWZGOQLYEZIYNW-RBJSKKJNSA-N 1 0 524.677 3.082 1 10 KGCFRO O=c1[nH]c2cccc(OC[C@@H](O)C[NH2+]C3CCN(c4ccc(/C=C5\SC(N6CCCCC6)=NC5=O)cc4)CC3)c2[nH]1 ZINC000028090544 561899845 /nfs/dbraw/zinc/89/98/45/561899845.db2.gz VRPNZOWTWRCSGE-ZVSVJSTQSA-N 1 0 576.723 3.311 1 10 KGCFRO CS(=O)(=O)Nc1cc(OC[C@@H](O)C[NH2+]C2CCN(c3ccc(/C=C4\SC(N5CCCCC5)=NC4=O)cc3)CC2)ccc1O ZINC000028092367 561900078 /nfs/dbraw/zinc/90/00/78/561900078.db2.gz SSXQWBKAUHDGSW-VNIQIGACSA-N 1 0 629.805 3.218 1 10 KGCFRO CN1c2cccnc2N(C)c2nc(CNCCC[N@@H+](C)CCCNCC3=N[C@@H]4[C@@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000028095243 561900643 /nfs/dbraw/zinc/90/06/43/561900643.db2.gz IUIQKHKNPZPHHX-NSJVFKKDSA-N 1 0 595.800 3.404 1 10 KGCFRO CN1c2cccnc2N(C)c2nc(CNCCC[N@@H+](C)CCCNCC3=N[C@H]4[C@@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000028095248 561900639 /nfs/dbraw/zinc/90/06/39/561900639.db2.gz IUIQKHKNPZPHHX-AKGWNBJDSA-N 1 0 595.800 3.404 1 10 KGCFRO CN1c2ccc(C[NH2+]CCCNCC3=N[C@H]4[C@@H](C=C3)N(C)c3ncccc3N4C)nc2N(C)c2cccnc21 ZINC000028096457 561900962 /nfs/dbraw/zinc/90/09/62/561900962.db2.gz YXKGVHRMKKAZAY-UFHPHHKVSA-N 1 0 524.677 3.082 1 10 KGCFRO CN1c2ccc(C[NH2+]CCCNCC3=N[C@H]4[C@H](C=C3)N(C)c3ncccc3N4C)nc2N(C)c2cccnc21 ZINC000028096462 561900996 /nfs/dbraw/zinc/90/09/96/561900996.db2.gz YXKGVHRMKKAZAY-RBJSKKJNSA-N 1 0 524.677 3.082 1 10 KGCFRO CN1c2ccc(CNCCC[N@@H+](C)CCCNCC3=N[C@@H]4[C@@H](C=C3)N(C)c3ncccc3N4C)nc2N(C)c2cccnc21 ZINC000028098118 561901078 /nfs/dbraw/zinc/90/10/78/561901078.db2.gz FZJWNGUKVFIESY-NSJVFKKDSA-N 1 0 595.800 3.404 1 10 KGCFRO CN1c2ccc(CNCCC[N@@H+](C)CCCNCC3=N[C@H]4[C@@H](C=C3)N(C)c3ncccc3N4C)nc2N(C)c2cccnc21 ZINC000028098125 561901119 /nfs/dbraw/zinc/90/11/19/561901119.db2.gz FZJWNGUKVFIESY-AKGWNBJDSA-N 1 0 595.800 3.404 1 10 KGCFRO CN1c2cccnc2N(C)c2nc(CNCCC[NH2+]CCCNCC3=N[C@H]4[C@@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000028109631 561902899 /nfs/dbraw/zinc/90/28/99/561902899.db2.gz NGXKCQWUFNUAQA-DLFZDVPBSA-N 1 0 581.773 3.062 1 10 KGCFRO CN1c2cccnc2N(C)c2nc(CNCCC[NH2+]CCCNCC3=N[C@H]4[C@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000028109637 561902913 /nfs/dbraw/zinc/90/29/13/561902913.db2.gz NGXKCQWUFNUAQA-JTSJOTPCSA-N 1 0 581.773 3.062 1 10 KGCFRO O=C1c2ccccc2C(=O)c2c3nc(-c4ccc(OCCCN5CC[NH+](CCO)CC5)cc4)[nH]c3ccc21 ZINC000028643346 561944111 /nfs/dbraw/zinc/94/41/11/561944111.db2.gz SALVYNDLKIDNSR-UHFFFAOYSA-N 1 0 510.594 3.384 1 10 KGCFRO COCCOc1ccc(N2CC[NH+](CCn3cnc4c5nc(-c6ccco6)nn5c(N)nc43)CC2)c(C(F)(F)F)c1 ZINC000028877512 561976067 /nfs/dbraw/zinc/97/60/67/561976067.db2.gz CEVZLVZUVYOURC-UHFFFAOYSA-N 1 0 571.564 3.182 1 10 KGCFRO COc1ccc(N2CC[NH+](CCC(=O)NCc3nc4ccccc4c(=O)n3-c3ccc(F)cc3)CC2)cc1 ZINC000029123097 561996384 /nfs/dbraw/zinc/99/63/84/561996384.db2.gz IKTKEEZIUACPRH-UHFFFAOYSA-N 1 0 515.589 3.362 1 10 KGCFRO CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[NH2+]Cc2ccccc2O)[C@H]2O[C@H](/C=C/c3ccccc3)O[C@H]21 ZINC000029125059 561997217 /nfs/dbraw/zinc/99/72/17/561997217.db2.gz XNCMTQLKSQKMED-JXBHIWAZSA-N 1 0 557.611 3.184 1 10 KGCFRO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(C)cc2[nH+]c2c(C(=O)NCC(N)=O)cccc12 ZINC000029347686 562016469 /nfs/dbraw/zinc/01/64/69/562016469.db2.gz JNOLNEUFQHRGQO-UHFFFAOYSA-N 1 0 507.572 3.035 1 10 KGCFRO CN1c2cccnc2N(C)c2nc(C[NH2+]CCCNCC3=N[C@@H]4[C@@H](C=C3)N(C)c3ncccc3N4C)ccc21 ZINC000038152829 562067432 /nfs/dbraw/zinc/06/74/32/562067432.db2.gz GYADNQJPICJKNH-NAKRPHOHSA-N 1 0 524.677 3.082 1 10 KGCFRO CN1c2cccnc2N(C)c2nc(C[NH2+]CCCNCC3=N[C@@H]4[C@H](C=C3)N(C)c3ncccc3N4C)ccc21 ZINC000038152831 562067412 /nfs/dbraw/zinc/06/74/12/562067412.db2.gz GYADNQJPICJKNH-LSYYVWMOSA-N 1 0 524.677 3.082 1 10 KGCFRO CN1c2cccnc2N(C)c2nc(CNCCC[NH2+]CCCNCC3=N[C@@H]4[C@@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000038152838 562067497 /nfs/dbraw/zinc/06/74/97/562067497.db2.gz NGXKCQWUFNUAQA-JOMNFKBKSA-N 1 0 581.773 3.062 1 10 KGCFRO CN1c2cccnc2N(C)c2nc(CNCCC[NH2+]CCCNCC3=N[C@@H]4[C@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000038152840 562067454 /nfs/dbraw/zinc/06/74/54/562067454.db2.gz NGXKCQWUFNUAQA-DHIFEGFHSA-N 1 0 581.773 3.062 1 10 KGCFRO CN1c2ccc(C[NH2+]CCCNCC3=N[C@@H]4[C@@H](C=C3)N(C)c3ncccc3N4C)nc2N(C)c2cccnc21 ZINC000038152843 562067399 /nfs/dbraw/zinc/06/73/99/562067399.db2.gz YXKGVHRMKKAZAY-YWEHKCAJSA-N 1 0 524.677 3.082 1 10 KGCFRO CN1c2ccc(C[NH2+]CCCNCC3=N[C@@H]4[C@H](C=C3)N(C)c3ncccc3N4C)nc2N(C)c2cccnc21 ZINC000038152845 562067466 /nfs/dbraw/zinc/06/74/66/562067466.db2.gz YXKGVHRMKKAZAY-CUBQBAPOSA-N 1 0 524.677 3.082 1 10 KGCFRO CN1c2cccnc2N(C)c2nc(C[NH2+]CCCNCC3=N[C@@H]4[C@@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000038152872 562067390 /nfs/dbraw/zinc/06/73/90/562067390.db2.gz ZWZGOQLYEZIYNW-YWEHKCAJSA-N 1 0 524.677 3.082 1 10 KGCFRO CN1c2cccnc2N(C)c2nc(C[NH2+]CCCNCC3=N[C@@H]4[C@H](C=C3)N(C)c3cccnc3N4C)ccc21 ZINC000038152875 562067484 /nfs/dbraw/zinc/06/74/84/562067484.db2.gz ZWZGOQLYEZIYNW-CUBQBAPOSA-N 1 0 524.677 3.082 1 10 KGCFRO CCNC(=O)NCCCCNC(=O)c1cccc2c(NCCN(C)C(=S)NC)c3ccccc3[nH+]c12 ZINC000038218501 562070549 /nfs/dbraw/zinc/07/05/49/562070549.db2.gz PAEVEZFCJIHZTG-UHFFFAOYSA-N 1 0 509.680 3.065 1 10 KGCFRO [NH3+]Cc1ccc(N2CCC(NC(=O)C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)CC2)cc1 ZINC000040564111 562077750 /nfs/dbraw/zinc/07/77/50/562077750.db2.gz WLPUOXSCELLULE-UHFFFAOYSA-N 1 0 506.672 3.484 1 10 KGCFRO COCCOc1ccc(N2CC[NH+](CCN(CC3CC3)c3cc4nc(-c5ccco5)nn4c(N)n3)CC2)cc1 ZINC000040891680 562082697 /nfs/dbraw/zinc/08/26/97/562082697.db2.gz DKTSTJQGCYJNIY-UHFFFAOYSA-N 1 0 532.649 3.030 1 10 KGCFRO CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(N)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1 ZINC000042803515 717127933 /nfs/dbraw/zinc/12/79/33/717127933.db2.gz AWJHXFHIVGSHPB-JWVBLVJJSA-O 1 0 588.685 3.442 1 10 KGCFRO Cn1c(=O)cc(-c2ccncc2F)nc1N1CC[NH2+][C@@H](c2ccc(N3CCN(c4ccccc4)CC3)cc2)C1 ZINC000043128413 562646286 /nfs/dbraw/zinc/64/62/86/562646286.db2.gz ZOKBZXUABIWIBJ-MUUNZHRXSA-N 1 0 525.632 3.459 1 10 KGCFRO C=Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CC[NH+](C)CC4)ccc3OC(F)(F)F)ncc1CC2 ZINC000043196883 562646766 /nfs/dbraw/zinc/64/67/66/562646766.db2.gz IWNBRVJHAXKTLL-UHFFFAOYSA-N 1 0 514.512 3.032 1 10 KGCFRO Cn1c(-c2ccnc(Nc3cc(N4CC[NH+](C)CC4)ccc3OC(F)(F)F)n2)cc2c1CCNC2=O ZINC000043205093 562646997 /nfs/dbraw/zinc/64/69/97/562646997.db2.gz CYXABCVHENZAID-UHFFFAOYSA-N 1 0 501.513 3.162 1 10 in-vitro KGCFRO CC[C@@]1(C(=O)NCCN2CC[NH+](C)CC2)OC(=O)c2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C1CCCC1 ZINC000044352198 562655062 /nfs/dbraw/zinc/65/50/62/562655062.db2.gz GNHUIEBFHDCVEV-JGCGQSQUSA-N 1 0 555.679 3.222 1 10 KGCFRO Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@@](=O)(OCCSC(=O)[C@@H]([NH3+])C(C)C)Oc3ccccc3)O2)c(=O)[nH]c1=O ZINC000044417463 562657097 /nfs/dbraw/zinc/65/70/97/562657097.db2.gz REAMXSXUISIQIS-JUDLHFEHSA-N 1 0 582.576 3.275 1 10 KGCFRO Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@](=O)(OCCSC(=O)[C@@H]([NH3+])C(C)C)Oc3ccccc3)O2)c(=O)[nH]c1=O ZINC000044417467 562657111 /nfs/dbraw/zinc/65/71/11/562657111.db2.gz REAMXSXUISIQIS-LYSHPNFZSA-N 1 0 582.576 3.275 1 10 KGCFRO CN(C)CC(=O)Nc1ccc(C(=O)Nc2cc(C(=O)NCCn3nc4c5c3cccc5C(=O)c3c(NCC[NH+](C)C)cccc3-4)n(C)c2)n1C ZINC000049807747 562686492 /nfs/dbraw/zinc/68/64/92/562686492.db2.gz UJUJJCMBNYQTLA-UHFFFAOYSA-N 1 0 678.798 3.081 1 10 KGCFRO C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccc(O)c(O)c3c3c4c(c5c6cc(O)ccc6n2c5c31)C(=O)NC4=O ZINC000049878212 562690446 /nfs/dbraw/zinc/69/04/46/562690446.db2.gz VDHMIDRUYQWJMP-WSDGDUIDSA-N 1 0 528.521 3.111 1 10 in-vitro KGCFRO CN1c2ccc(CNCCC[N@@H+](C)CCCNCC3=N[C@H]4[C@H](C=C3)N(C)c3ncccc3N4C)nc2N(C)c2cccnc21 ZINC000058537858 562698733 /nfs/dbraw/zinc/69/87/33/562698733.db2.gz FZJWNGUKVFIESY-GMCHKSTQSA-N 1 0 595.800 3.404 1 10 KGCFRO C[C@@H]1O[C@H](O[C@H]2C[C@](O)(COC(=O)Nc3ccc(Cl)cc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H]([NH3+])[C@H]1O ZINC000058575210 562699577 /nfs/dbraw/zinc/69/95/77/562699577.db2.gz XQYZDZYUGFIYDG-CAGGAJNKSA-N 1 0 639.057 3.333 1 10 KGCFRO CCN(CC[NH3+])c1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@H]2c3ccccc3C[C@H]2O)c(C)c1 ZINC000058651292 562701315 /nfs/dbraw/zinc/70/13/15/562701315.db2.gz QVEVEYWLPLMZQY-SQKWSBCUSA-N 1 0 717.933 3.010 1 10 in-vivo KGCFRO Cc1c(C(=O)NCCN2CC[NH+](C)CC2)cc(-c2ccc3ccccc3c2)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000064526950 562706762 /nfs/dbraw/zinc/70/67/62/562706762.db2.gz BPTSKIQPUKLKRH-UHFFFAOYSA-N 1 0 531.682 3.231 1 10 KGCFRO Cc1cc(CN2CCN(c3c4[nH]c(-c5ccc(N6CC[NH2+]CC6)cc5)nc4ncc3Br)CC2)no1 ZINC000066111470 562711799 /nfs/dbraw/zinc/71/17/99/562711799.db2.gz GHWIHPCCWVAHLG-UHFFFAOYSA-N 1 0 537.466 3.416 1 10 KGCFRO CC[NH+](CC)CCN(C)c1ccc(OC(F)(F)F)c(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)c1 ZINC000071319068 562718675 /nfs/dbraw/zinc/71/86/75/562718675.db2.gz PCGFAESANBCIRP-UHFFFAOYSA-N 1 0 532.571 3.495 1 10 KGCFRO C[NH+]1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCOC3CCOCC3)CC4)c2)CC1 ZINC000071329793 562719041 /nfs/dbraw/zinc/71/90/41/562719041.db2.gz UPPBHPLFAHWJFR-UHFFFAOYSA-N 1 0 616.645 3.127 1 10 KGCFRO CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC([N@@H+]2CCCC3(C2)C(=O)N2CCCCN2C3=O)CC1 ZINC000084672227 562748743 /nfs/dbraw/zinc/74/87/43/562748743.db2.gz GHIUZGQVZZUQQY-UHFFFAOYSA-N 1 0 552.701 3.109 1 10 KGCFRO CCNC(=O)Nc1sc2c(cccc2OC)c1C(=O)N1CCC([N@@H+]2CCCC3(C2)C(=O)N2CCCCN2C3=O)CC1 ZINC000084688676 562749243 /nfs/dbraw/zinc/74/92/43/562749243.db2.gz QTSFBOMORPTSJN-UHFFFAOYSA-N 1 0 582.727 3.118 1 10 KGCFRO CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC([N@@H+]2CCCC3(C2)C(=O)N2CCCCCN2C3=O)CC1 ZINC000084691035 562749766 /nfs/dbraw/zinc/74/97/66/562749766.db2.gz OMRLEPYMEROINB-UHFFFAOYSA-N 1 0 566.728 3.499 1 10 KGCFRO CNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC([N@@H+]2CCCC3(C2)C(=O)N2CCCCCN2C3=O)CC1 ZINC000084706480 562749981 /nfs/dbraw/zinc/74/99/81/562749981.db2.gz XHVXUSXLRJSXRC-UHFFFAOYSA-N 1 0 552.701 3.109 1 10 KGCFRO C[C@@H](OC(=O)Nc1ccccc1)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O ZINC000084707440 562750090 /nfs/dbraw/zinc/75/00/90/562750090.db2.gz KXGDCMYKSRSNJM-XXTYKEDGSA-N 1 0 618.639 3.069 1 10 KGCFRO C[C@@H](OC(=O)Nc1ccccc1)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O ZINC000084707443 562750088 /nfs/dbraw/zinc/75/00/88/562750088.db2.gz KXGDCMYKSRSNJM-MFMXXURZSA-N 1 0 618.639 3.069 1 10 KGCFRO Nc1ccc(C[C@@H](NC(=O)N2CCC(n3c4ccccc4[nH]c3=O)CC2)C(=O)N2CCC([NH+]3CCCCC3)CC2)cc1 ZINC000084707454 562750127 /nfs/dbraw/zinc/75/01/27/562750127.db2.gz KKAWAOCEDSGZQR-MUUNZHRXSA-N 1 0 573.742 3.347 1 10 KGCFRO C[C@H](OC(=O)Nc1ccccc1)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O ZINC000084739570 562751961 /nfs/dbraw/zinc/75/19/61/562751961.db2.gz KXGDCMYKSRSNJM-XMIGYOAFSA-N 1 0 618.639 3.069 1 10 KGCFRO C[C@H](OC(=O)Nc1ccccc1)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H]([NH3+])[C@@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O ZINC000084739573 562752007 /nfs/dbraw/zinc/75/20/07/562752007.db2.gz KXGDCMYKSRSNJM-LYWJYCCDSA-N 1 0 618.639 3.069 1 10 KGCFRO C/C(CCc1cc[nH+]c(N)c1)=C(/CO)C[C@@]12O[C@]1(C(=O)OC[C@H](O)CCc1ccccc1)C(=O)c1ccccc1C2=O ZINC000085592644 560065632 /nfs/dbraw/zinc/06/56/32/560065632.db2.gz AZEKXNZKWBDKOK-GCOMJUGWSA-N 1 0 570.642 3.419 1 10 biogenic,in-vitro KGCFRO CNC(=[NH2+])N[C@@H](CC(C)=CC[C@@]12O[C@]1(C(=O)OC)C(=O)c1c(CC(C)C)cccc1C2=O)c1ccnc(N)c1 ZINC000085592691 291783867 /nfs/dbraw/zinc/78/38/67/291783867.db2.gz LPGAXNMVAWCKIJ-GARZBZMXSA-N 1 0 533.629 3.134 1 10 biogenic,in-vitro KGCFRO CNC(=[NH2+])N[C@@H](CC(C)=CC[C@@]12O[C@]1(C(=O)OC1CCCC1)C(=O)c1ccccc1C2=O)c1ccnc(N)c1 ZINC000085592717 291783860 /nfs/dbraw/zinc/78/38/60/291783860.db2.gz HQTVZQUKTXBWOL-VCGOYVLESA-N 1 0 531.613 3.248 1 10 biogenic,in-vitro KGCFRO CC(=O)Oc1cc(CO)c2c(c1-c1ccc3ccccc3c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C3CC[NH2+]CC3)c(O)c1C2=O ZINC000085593334 565149574 /nfs/dbraw/zinc/14/95/74/565149574.db2.gz VYFAAAPZIDBWJE-QVNTXHCKSA-N 1 0 683.710 3.079 1 10 biogenic,in-vitro KGCFRO COc1cc(CCC(=O)[C@H](Cc2ccnc(N)c2)[C@H](O)CCc2ccc(O)c3c2CCCO3)cc(O)c1O ZINC000085625867 560069260 /nfs/dbraw/zinc/06/92/60/560069260.db2.gz VCYULLYJVROPDB-JTHBVZDNSA-N 1 0 522.598 3.469 1 10 biogenic,in-vitro KGCFRO C[n+]1ccc(CCn2nnnc2SC[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1 ZINC000095537886 562754428 /nfs/dbraw/zinc/75/44/28/562754428.db2.gz CHDQZJAFNHXVRX-CUPIEXAXSA-O 1 0 776.001 3.235 1 10 KGCFRO COc1ccc(N2CC[NH+](C)CC2)cc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1 ZINC000095578472 562771279 /nfs/dbraw/zinc/77/12/79/562771279.db2.gz ZYOXIFIPQVURBE-UHFFFAOYSA-N 1 0 521.647 3.296 1 10 KGCFRO CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH+](C)C)[C@H](O[C@H]3C[C@@H]4O[C@H]5CC(=O)[C@@H](C)O[C@H]5O[C@@H]4[C@H](C)O3)[C@H](C)O2)c2c(O)c3c(cc2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000169292017 562851978 /nfs/dbraw/zinc/85/19/78/562851978.db2.gz RQHZAASWYUEYCJ-JVWHUAOPSA-N 1 0 809.862 3.174 1 10 KGCFRO C[NH+]1CCN(c2ccc(-c3nc4ncc(Br)c(N[C@@H]5[C@H]6C=C[C@H](C6)[C@@H]5C(N)=O)c4[nH]3)cc2)CC1 ZINC000169329266 562858496 /nfs/dbraw/zinc/85/84/96/562858496.db2.gz OBSVCNYPGYVQFW-GIYDNNGJSA-N 1 0 522.451 3.227 1 10 KGCFRO COc1cc2c(cc1OCCC[NH+](C)C)c1c(n(CCCN3CCOCC3)c2=O)-c2cc3c(cc2C1=O)OCO3 ZINC000169346588 562861788 /nfs/dbraw/zinc/86/17/88/562861788.db2.gz WCTMZGOMAHLESC-UHFFFAOYSA-N 1 0 549.624 3.003 1 10 KGCFRO CC[NH2+]CCCOc1cc2c3c(n(CCCN4CCOCC4)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2 ZINC000169346589 562861780 /nfs/dbraw/zinc/86/17/80/562861780.db2.gz QJJGGGVMLBFMTL-UHFFFAOYSA-N 1 0 549.624 3.051 1 10 KGCFRO CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(N)cc2)C(=O)N[C@H]2CC[N@+](C)(Cc3ccc4c(c3)OCO4)C2)cc1 ZINC000253917008 717169020 /nfs/dbraw/zinc/16/90/20/717169020.db2.gz AWJHXFHIVGSHPB-CBOPLTIVSA-O 1 0 588.685 3.442 1 10 KGCFRO CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(N)cc2)C(=O)N[C@H]2CC[N@@+](C)(Cc3ccc4c(c3)OCO4)C2)cc1 ZINC000253917010 717169130 /nfs/dbraw/zinc/16/91/30/717169130.db2.gz AWJHXFHIVGSHPB-RHDOBMPUSA-O 1 0 588.685 3.442 1 10 KGCFRO CC1CC[NH+](CCN2CCN(c3nc4cc(O)c5c(c4s3)C(=O)c3cccc(O)c3C5=O)CC2)CC1 ZINC000299823937 562883065 /nfs/dbraw/zinc/88/30/65/562883065.db2.gz CGGXNUNHBVWPED-UHFFFAOYSA-N 1 0 506.628 3.337 1 10 KGCFRO C[NH+]1CCN(c2ccc(-c3nc4ncc(Cl)c(N5CCN(CC(=O)Nc6nccs6)CC5)c4[nH]3)cc2)CC1 ZINC000299865909 562894545 /nfs/dbraw/zinc/89/45/45/562894545.db2.gz OHQOURUADKYVHS-UHFFFAOYSA-N 1 0 552.108 3.247 1 10 KGCFRO CC1=NN(c2ccc(F)cc2)C(=O)/C1=C/c1cn(C[C@H](O)C[NH2+]CCCN2CCOCC2)c2ccccc12 ZINC000653915961 562917836 /nfs/dbraw/zinc/91/78/36/562917836.db2.gz KRTPZCZIQPMZFF-JOWQQVNMSA-N 1 0 519.621 3.259 1 10 KGCFRO CC1=NN(c2ccc(F)cc2)C(=O)/C1=C/c1cn(C[C@@H](O)C[NH2+]CCCN2CCOCC2)c2ccccc12 ZINC000653915962 562917866 /nfs/dbraw/zinc/91/78/66/562917866.db2.gz KRTPZCZIQPMZFF-YYYGAUAXSA-N 1 0 519.621 3.259 1 10 KGCFRO CC1=NN(c2cccc(F)c2)C(=O)/C1=C/c1cn(C[C@H](O)C[NH2+]CCCN2CCOCC2)c2ccccc12 ZINC000653915984 562917878 /nfs/dbraw/zinc/91/78/78/562917878.db2.gz OGPBTVWNUCGUHI-VMBKIOOXSA-N 1 0 519.621 3.259 1 10 KGCFRO CC1=NN(c2cccc(F)c2)C(=O)/C1=C/c1cn(C[C@@H](O)C[NH2+]CCCN2CCOCC2)c2ccccc12 ZINC000653915985 562917896 /nfs/dbraw/zinc/91/78/96/562917896.db2.gz OGPBTVWNUCGUHI-YABZZONLSA-N 1 0 519.621 3.259 1 10 KGCFRO CC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(C[C@@H](O)C[NH2+]CCCN2CCOCC2)c2ccccc12 ZINC000653915992 562917887 /nfs/dbraw/zinc/91/78/87/562917887.db2.gz PKOZEAMSUROTLZ-QTPRHWQCSA-N 1 0 501.631 3.120 1 10 KGCFRO CC1=NN(c2ccccc2)C(=O)/C1=C/c1cn(C[C@H](O)C[NH2+]CCCN2CCOCC2)c2ccccc12 ZINC000653915995 562917875 /nfs/dbraw/zinc/91/78/75/562917875.db2.gz PKOZEAMSUROTLZ-RPUKTSEFSA-N 1 0 501.631 3.120 1 10 KGCFRO COc1ccc(N2N=C(C)/C(=C\c3cn(C[C@H](O)C[NH2+]CCCN4CCOCC4)c4ccccc34)C2=O)cc1 ZINC000653916020 562917889 /nfs/dbraw/zinc/91/78/89/562917889.db2.gz SWAJQMCUNCOOER-MJHSOURCSA-N 1 0 531.657 3.129 1 10 KGCFRO COc1ccc(N2N=C(C)/C(=C\c3cn(C[C@@H](O)C[NH2+]CCCN4CCOCC4)c4ccccc34)C2=O)cc1 ZINC000653916027 562917882 /nfs/dbraw/zinc/91/78/82/562917882.db2.gz SWAJQMCUNCOOER-QMFOPCRCSA-N 1 0 531.657 3.129 1 10 KGCFRO CC1=NN(c2ccccc2F)C(=O)/C1=C/c1cn(C[C@H](O)C[NH2+]CCCN2CCOCC2)c2ccccc12 ZINC000653919274 562917968 /nfs/dbraw/zinc/91/79/68/562917968.db2.gz MDSPMCFRTQGOEC-QADUPLGGSA-N 1 0 519.621 3.259 1 10 KGCFRO CC1=NN(c2ccccc2F)C(=O)/C1=C/c1cn(C[C@@H](O)C[NH2+]CCCN2CCOCC2)c2ccccc12 ZINC000653919275 562917982 /nfs/dbraw/zinc/91/79/82/562917982.db2.gz MDSPMCFRTQGOEC-VAHWYXDJSA-N 1 0 519.621 3.259 1 10 KGCFRO CC1=NN(c2ccc(C)cc2)C(=O)/C1=C/c1cn(C[C@@H](O)C[NH2+]CCCN2CCOCC2)c2ccccc12 ZINC000653919289 562917973 /nfs/dbraw/zinc/91/79/73/562917973.db2.gz RTTXAFCSYHKFTM-CUVDRZIWSA-N 1 0 515.658 3.429 1 10 KGCFRO CC1=NN(c2ccc(C)cc2)C(=O)/C1=C/c1cn(C[C@H](O)C[NH2+]CCCN2CCOCC2)c2ccccc12 ZINC000653919290 562917993 /nfs/dbraw/zinc/91/79/93/562917993.db2.gz RTTXAFCSYHKFTM-SECKTWPTSA-N 1 0 515.658 3.429 1 10 KGCFRO COc1ccc(OC)c(C(=O)N[C@@H](CC(N)=O)c2ccc(N3CCC([NH+]4CCCC4)CC3)c([N+](=O)[O-])c2)c1 ZINC000013878842 561735378 /nfs/dbraw/zinc/73/53/78/561735378.db2.gz PYDVBBSTPPYHFW-QFIPXVFZSA-N 1 0 525.606 3.023 3 10 KGCFRO COc1ccc(OC)c(C(=O)N[C@H](CC(N)=O)c2ccc(N3CCC([NH+]4CCCC4)CC3)c([N+](=O)[O-])c2)c1 ZINC000013878843 561735360 /nfs/dbraw/zinc/73/53/60/561735360.db2.gz PYDVBBSTPPYHFW-JOCHJYFZSA-N 1 0 525.606 3.023 3 10 KGCFRO COc1ccc(OC)c(C(=O)N[C@@H](CC(N)=O)c2ccc(N3CCC([NH+]4CCCCC4)CC3)c([N+](=O)[O-])c2)c1 ZINC000038146239 562064965 /nfs/dbraw/zinc/06/49/65/562064965.db2.gz KQBKUPXLDVEEJF-QHCPKHFHSA-N 1 0 539.633 3.413 3 10 KGCFRO COc1ccc(OC)c(C(=O)N[C@H](CC(N)=O)c2ccc(N3CCC([NH+]4CCCCC4)CC3)c([N+](=O)[O-])c2)c1 ZINC000038146240 562064922 /nfs/dbraw/zinc/06/49/22/562064922.db2.gz KQBKUPXLDVEEJF-HSZRJFAPSA-N 1 0 539.633 3.413 3 10 KGCFRO C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)CCC[NH+](C)C)OCCCC[C@@H](C)Oc2ccc(N(C)C)cc2C1=O ZINC000095568167 562766406 /nfs/dbraw/zinc/76/64/06/562766406.db2.gz FCDOAUZTELHSSL-KVOKEACQSA-N 1 0 548.769 3.348 3 10 KGCFRO