smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccccc1N1CC[NH+](CCCOc2ccc3c(c2)CCC(=O)N3)CC1 ZINC000033872449 132227694 /nfs/dbraw/zinc/22/76/94/132227694.db2.gz PSFSFRWKLXZAQY-UHFFFAOYSA-N 1 0 409.530 4.211 10 0 in-man HIAERO C[N@H+](Cc1ccsc1)C1CCN(c2cccc(NC(=O)c3cccnc3)c2)CC1 ZINC000011913552 132352213 /nfs/dbraw/zinc/35/22/13/132352213.db2.gz CWHBTABYAWELKY-UHFFFAOYSA-N 1 0 406.555 4.496 10 0 HIAERO CCCOc1ccc(C(=O)NCCC[N@H+](C)CCCN(C)Cc2ccccc2)cc1 ZINC000020555594 520335916 /nfs/dbraw/zinc/33/59/16/520335916.db2.gz AIYVPSRBXIKXAN-UHFFFAOYSA-N 1 0 411.590 4.049 10 0 HIAERO COc1ccc(N(C(=O)c2ccco2)C2CC[NH+](Cc3ccncc3)CC2)cc1OC ZINC000034682845 557384861 /nfs/dbraw/zinc/38/48/61/557384861.db2.gz LDBCMMBPLBLKCU-UHFFFAOYSA-N 1 0 421.497 4.003 10 0 HIAERO Cc1ccc2[nH]c(=O)c3cc(C(=O)N(CC[NH+](C)C)Cc4ccccc4)sc3c2c1 ZINC000006739383 557718547 /nfs/dbraw/zinc/71/85/47/557718547.db2.gz UVLYINCAASDGBI-UHFFFAOYSA-N 1 0 419.550 4.255 10 0 HIAERO C[C@@H]1CN(C(=O)c2ccc(OC3CC[NH+](CCc4ccccc4)CC3)cc2)C[C@H](C)O1 ZINC000020204296 558346544 /nfs/dbraw/zinc/34/65/44/558346544.db2.gz HKJPENLIORZCPY-OYRHEFFESA-N 1 0 422.569 4.022 10 0 HIAERO CCC[NH+](CCC)CCNC(=O)c1cn(CC(C)C)c(=O)c2c1c1ccccc1n2C ZINC000004788489 559064139 /nfs/dbraw/zinc/06/41/39/559064139.db2.gz IXCQEBLUBAIODG-UHFFFAOYSA-N 1 0 424.589 4.001 10 0 HIAERO Cc1cc(C(=O)OC(C)(C)C)cc2c1[C@H](NC(=O)OC(C)(C)C)C[C@@]1(CC[NH2+]C1)O2 ZINC000725260168 559164638 /nfs/dbraw/zinc/16/46/38/559164638.db2.gz NOIXZIPEUFGWOI-WAIKUNEKSA-N 1 0 418.534 4.031 10 0 HIAERO [NH3+]Cc1ccc2c(c1)CN(C(=O)OCC1c3ccccc3-c3ccccc31)CCO2 ZINC000725260344 559165276 /nfs/dbraw/zinc/16/52/76/559165276.db2.gz QATXFERSEYQGQE-UHFFFAOYSA-N 1 0 400.478 4.289 10 0 HIAERO Cc1cc(C(=O)OC(C)(C)C)cc2c1[C@H]([NH3+])C[C@]1(CCN(C(=O)OC(C)(C)C)C1)O2 ZINC000725260893 559165937 /nfs/dbraw/zinc/16/59/37/559165937.db2.gz ZCUNEKWAJLRTPA-MWTRTKDXSA-N 1 0 418.534 4.112 10 0 HIAERO O=C1C[C@@H]([NH2+]Cc2ccc(F)cc2)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1 ZINC000021118062 568454569 /nfs/dbraw/zinc/45/45/69/568454569.db2.gz NSORORWUPYVYAV-HXUWFJFHSA-N 1 0 415.424 4.056 10 0 HIAERO OC1CCN(c2nc3cc(Cl)ccc3cc2C[NH2+]CCc2ccc(F)cc2)CC1 ZINC000299789947 568875853 /nfs/dbraw/zinc/87/58/53/568875853.db2.gz AQOBQUIYSWJNOE-UHFFFAOYSA-N 1 0 413.924 4.321 10 0 HIAERO CC(C)C[C@@H]1[NH2+][C@H](C(=O)NC(C)C)Cc2cn(Cc3cccnc3)c3cccc1c23 ZINC000049171585 291261756 /nfs/dbraw/zinc/26/17/56/291261756.db2.gz LFFDTLPTCFYCPX-VXKWHMMOSA-N 1 0 404.558 4.211 10 0 HIAERO COc1ccccc1CNC(=O)[C@@H]1Cc2cn(C)c3cccc(c23)[C@H](CC(C)C)[NH2+]1 ZINC000049171468 291267190 /nfs/dbraw/zinc/26/71/90/291267190.db2.gz ZBPAJELFJVXLNX-SFTDATJTSA-N 1 0 405.542 4.105 10 0 HIAERO C[C@H](Cc1cccnc1)[NH2+]C1CCN(c2ccc(NC(=O)C3CCCC3)cc2)CC1 ZINC000012247594 132357822 /nfs/dbraw/zinc/35/78/22/132357822.db2.gz ANKAIHCCFIHLHT-LJQANCHMSA-N 1 0 406.574 4.400 10 0 HIAERO FC(F)(F)c1ccc(N2CCC[C@@H]([NH2+]Cc3cccc(-n4cccn4)c3)C2)nc1 ZINC000020326686 527683021 /nfs/dbraw/zinc/68/30/21/527683021.db2.gz VHZVRWJXSPZZID-GOSISDBHSA-N 1 0 401.436 4.045 10 0 HIAERO Cc1c(C(=O)Nc2ccccc2)cc(-c2ccccc2)n1CCC[NH+]1CCOCC1 ZINC000020224149 558349380 /nfs/dbraw/zinc/34/93/80/558349380.db2.gz ZMJGZFHHWVBRPQ-UHFFFAOYSA-N 1 0 403.526 4.438 10 0 HIAERO COc1cc(OC)c(NC(=O)N2CCC(C[NH+]3CCC(C)CC3)CC2)cc1Cl ZINC000020927053 568442791 /nfs/dbraw/zinc/44/27/91/568442791.db2.gz HOINPDZMAKODMF-UHFFFAOYSA-N 1 0 409.958 4.333 10 0 HIAERO CC(=O)N1CCc2cc([C@H](O)C[NH+](Cc3ccccc3)Cc3ccccc3)ccc21 ZINC000020287268 568597243 /nfs/dbraw/zinc/59/72/43/568597243.db2.gz YAGAGBASFACYON-AREMUKBSSA-N 1 0 400.522 4.331 10 0 HIAERO COc1cc(C[NH+]2CCC(N(C(=O)C(C)C)c3ccc(F)cc3)CC2)cc(OC)c1 ZINC000037560755 569307049 /nfs/dbraw/zinc/30/70/49/569307049.db2.gz VTSKVHOTINNAAH-UHFFFAOYSA-N 1 0 414.521 4.497 10 0 HIAERO C[C@H]1CN(c2nc(-c3ccc(Br)cc3)nnc2-c2ccccc2)C[C@H](C)[NH2+]1 ZINC000008445195 132330248 /nfs/dbraw/zinc/33/02/48/132330248.db2.gz DGSLNAYNGJCLCL-GJZGRUSLSA-N 1 0 424.346 4.155 10 0 HIAERO COc1ccc(-c2nn(-c3ccccc3F)cc2C[NH2+]CCc2ccccn2)cc1 ZINC000020601332 523244392 /nfs/dbraw/zinc/24/43/92/523244392.db2.gz VZIJWLOPWXMHCV-UHFFFAOYSA-N 1 0 402.473 4.414 10 0 HIAERO COc1ccc2cc(C[NH2+]CCC3=CCCCC3)c(N3CCC[C@H](CO)C3)nc2c1 ZINC000011784156 537034379 /nfs/dbraw/zinc/03/43/79/537034379.db2.gz VNRGAGKKDWUNKA-FQEVSTJZSA-N 1 0 409.574 4.432 10 0 HIAERO CCCCCC(=O)N1CCC([NH+]2CCC(C(=O)Nc3ccc(F)cc3)CC2)CC1 ZINC000034912073 557480111 /nfs/dbraw/zinc/48/01/11/557480111.db2.gz AMZHEHHSIRZQEZ-UHFFFAOYSA-N 1 0 403.542 4.048 10 0 HIAERO CCOc1cc(C[N@@H+]2CCC[C@](CO)(Cc3ccc(F)cc3F)C2)ccc1OC ZINC000012093619 560888925 /nfs/dbraw/zinc/88/89/25/560888925.db2.gz NUSWWVMSBZVQNP-QHCPKHFHSA-N 1 0 405.485 4.189 10 0 HIAERO CC(=O)Nc1nc2ccc(CC(=O)Nc3cccc(C[NH+]4CCCC4)c3)cc2s1 ZINC000032959608 519753210 /nfs/dbraw/zinc/75/32/10/519753210.db2.gz PWYDMSSGWOZEOI-UHFFFAOYSA-N 1 0 408.527 4.032 10 0 HIAERO CN(Cc1ccccc1)C(=O)c1ccc(C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000034668714 557362253 /nfs/dbraw/zinc/36/22/53/557362253.db2.gz DTRHDPJMRCXPOK-UHFFFAOYSA-N 1 0 417.528 4.420 10 0 HIAERO COc1ccccc1/C=C/C[N@@H+]1CC[C@H]2[C@H](CCC(=O)N2Cc2ccc(F)cc2)C1 ZINC000011909172 558296124 /nfs/dbraw/zinc/29/61/24/558296124.db2.gz ZJFYBJHTKJBNOT-RUNSZDOXSA-N 1 0 408.517 4.361 10 0 HIAERO O[C@H](Cc1ccccc1)C[N@@H+](Cc1ccccc1)C[C@H]1CC(c2ccccc2)=NO1 ZINC000106680256 560892962 /nfs/dbraw/zinc/89/29/62/560892962.db2.gz BCASFXXIOZMCLE-JWQCQUIFSA-N 1 0 400.522 4.285 10 0 HIAERO O=C(Nc1ccnn1C1CC[NH+](Cc2cccc(O)c2)CC1)Nc1cccc(F)c1 ZINC000012585427 568866263 /nfs/dbraw/zinc/86/62/63/568866263.db2.gz VLNPHLHSHRMHFV-UHFFFAOYSA-N 1 0 409.465 4.209 10 0 HIAERO Cc1cc2nc(Cc3ccc(F)cc3)n([C@@H](C)C(=O)NCC[NH+]3CCCC3)c2cc1C ZINC000037397548 569296709 /nfs/dbraw/zinc/29/67/09/569296709.db2.gz PPLJFTSHZPMJET-IBGZPJMESA-N 1 0 422.548 4.156 10 0 HIAERO CN(CC[N@@H+]1CCc2ccccc2C1)Cc1nc(-c2ccc(C(F)(F)F)cc2)no1 ZINC000020538879 522840203 /nfs/dbraw/zinc/84/02/03/522840203.db2.gz DYPZZFMOCGXGGD-UHFFFAOYSA-N 1 0 416.447 4.246 10 0 HIAERO CCN(CC1CC[NH+](CCc2ccccc2C)CC1)C(=O)Cn1cnc2ccccc21 ZINC000011938286 558301892 /nfs/dbraw/zinc/30/18/92/558301892.db2.gz XUYAXTCATGJORA-UHFFFAOYSA-N 1 0 418.585 4.148 10 0 HIAERO COc1cc(C[NH2+]Cc2cc3cccc(C)c3nc2N2CCCC2)cc(OC)c1OC ZINC000012129452 560889872 /nfs/dbraw/zinc/88/98/72/560889872.db2.gz DNPMWOQADGPXGQ-UHFFFAOYSA-N 1 0 421.541 4.459 10 0 HIAERO OC[C@@]1(Cc2ccccc2F)CCC[N@@H+](C2CCN(c3ccccc3F)CC2)C1 ZINC000011937838 132352349 /nfs/dbraw/zinc/35/23/49/132352349.db2.gz JQWFULHFHXISBK-XMMPIXPASA-N 1 0 400.513 4.251 10 0 HIAERO COc1ccc(-c2n[nH]cc2CN2CCC[C@H]([N@@H+]3CCc4ccccc4C3)C2)cc1 ZINC000020601406 523182676 /nfs/dbraw/zinc/18/26/76/523182676.db2.gz DPIZWKXRNFSFRN-QHCPKHFHSA-N 1 0 402.542 4.108 10 0 HIAERO CC(C)NC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)C[N@@H+]1C1CCCCCC1 ZINC000012080296 558320827 /nfs/dbraw/zinc/32/08/27/558320827.db2.gz BPEXIGXDBBNQMS-PXNSSMCTSA-N 1 0 400.592 4.345 10 0 HIAERO [NH3+]Cc1cc(F)c2c(c1)CN(C(=O)OCC1c3ccccc3-c3ccccc31)CCO2 ZINC000725259763 559163649 /nfs/dbraw/zinc/16/36/49/559163649.db2.gz ITQIFUGQWGEKKN-UHFFFAOYSA-N 1 0 418.468 4.428 10 0 HIAERO C[NH+]1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6cccc(O)c6)nc5c4)nc3c2)CC1 ZINC000026503609 132227309 /nfs/dbraw/zinc/22/73/09/132227309.db2.gz WOFDIDGQAOQHGY-UHFFFAOYSA-N 1 0 424.508 4.231 10 0 HIAERO Cc1nc(N2CCC([NH2+]CCc3c[nH]c4ccccc34)CC2)nc2ccc(F)cc12 ZINC000011815387 132350981 /nfs/dbraw/zinc/35/09/81/132350981.db2.gz KDRGQCYPPFXWJA-UHFFFAOYSA-N 1 0 403.505 4.360 10 0 HIAERO Cc1cccc(C[C@H](C)[NH+]2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)n1 ZINC000020600738 524469027 /nfs/dbraw/zinc/46/90/27/524469027.db2.gz RUHLBHXJMKVPCL-FQEVSTJZSA-N 1 0 407.558 4.100 10 0 HIAERO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1cn2c(n1)CC[C@H](c1ccccc1)C2 ZINC000034839990 557468691 /nfs/dbraw/zinc/46/86/91/557468691.db2.gz JPULROSZYLCKNJ-QFIPXVFZSA-N 1 0 414.553 4.008 10 0 HIAERO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1cn2c(n1)CC[C@@H](c1ccccc1)C2 ZINC000034839993 557468702 /nfs/dbraw/zinc/46/87/02/557468702.db2.gz JPULROSZYLCKNJ-JOCHJYFZSA-N 1 0 414.553 4.008 10 0 HIAERO Cc1cc(C(=O)OC(C)(C)C)cc2c1[C@@H]([NH3+])C[C@]1(CCN(C(=O)OC(C)(C)C)C1)O2 ZINC000725260892 559165975 /nfs/dbraw/zinc/16/59/75/559165975.db2.gz ZCUNEKWAJLRTPA-HJPURHCSSA-N 1 0 418.534 4.112 10 0 HIAERO c1nc2cc(-c3noc(-c4n[nH]c5ccccc54)n3)ccc2n1CC[NH+]1CCCCC1 ZINC000096398079 568746692 /nfs/dbraw/zinc/74/66/92/568746692.db2.gz DWJYALFSRXPIFH-UHFFFAOYSA-N 1 0 413.485 4.116 10 0 HIAERO CC(C)C[N@@H+](Cc1cccn1Cc1cccc(F)c1)C[C@H](O)COCc1ccco1 ZINC000004513986 568919826 /nfs/dbraw/zinc/91/98/26/568919826.db2.gz RFVJKUBUMALWHP-QHCPKHFHSA-N 1 0 414.521 4.304 10 0 HIAERO COC(=O)c1ccc(NC(=O)N2CCC([N@H+](C)Cc3cccc(Cl)c3)CC2)cc1 ZINC000006750546 569109336 /nfs/dbraw/zinc/10/93/36/569109336.db2.gz FPGKXJSNSDFTAM-UHFFFAOYSA-N 1 0 415.921 4.255 10 0 HIAERO COc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C(=O)C[N@@H+]2CCCC[C@H]2C)cc1 ZINC000036341162 569141807 /nfs/dbraw/zinc/14/18/07/569141807.db2.gz PJCHSSVFMVKRPK-HXOBKFHXSA-N 1 0 409.505 4.386 10 0 HIAERO CC(C)C[C@@H]1[NH2+][C@H](C(=O)NCc2ccc3c(c2)CCO3)Cc2c[nH]c3cccc1c23 ZINC000049171455 291261731 /nfs/dbraw/zinc/26/17/31/291261731.db2.gz WLCSXJGRKZBKRY-VXKWHMMOSA-N 1 0 403.526 4.021 10 0 HIAERO COc1ccc2c(C)nc(N3CCC([N@@H+]4CCC[C@@H](C(=O)CC(C)C)C4)CC3)nc2c1 ZINC000011815414 536963722 /nfs/dbraw/zinc/96/37/22/536963722.db2.gz YTSMOGFUKNFIGB-LJQANCHMSA-N 1 0 424.589 4.243 10 0 HIAERO Cc1ccc(C[N@H+]2C[C@@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)NC(C)C)c(C)c1 ZINC000020535152 558385978 /nfs/dbraw/zinc/38/59/78/558385978.db2.gz OYTMXLVAWBLTFE-UGKGYDQZSA-N 1 0 422.598 4.440 10 0 HIAERO O=C(c1cc2cc(C3(O)CC[NH+](C/C=C/c4ccco4)CC3)ccc2o1)N1CCCC1 ZINC000015002032 558698086 /nfs/dbraw/zinc/69/80/86/558698086.db2.gz VKXHBEYDAWEMTO-HWKANZROSA-N 1 0 420.509 4.259 10 0 HIAERO Cc1ccccc1Cn1cccc1C[N@H+](CC(C)C)C[C@@H](O)COCc1ccco1 ZINC000004572456 558746539 /nfs/dbraw/zinc/74/65/39/558746539.db2.gz QLEQUQHKINYLBL-XMMPIXPASA-N 1 0 410.558 4.474 10 0 HIAERO CC(=O)OCc1cc(C(=O)C[N@H+](Cc2ccccc2)C(C)(C)C)ccc1OC(C)=O ZINC000005166216 560201105 /nfs/dbraw/zinc/20/11/05/560201105.db2.gz NCQOUEUIEVCLCE-UHFFFAOYSA-N 1 0 411.498 4.158 10 0 in-vitro HIAERO CC[N@H+](Cc1ccncc1)[C@H]1CCCN(Cc2ccc(Oc3ncccn3)cc2)C1 ZINC000020203705 568594212 /nfs/dbraw/zinc/59/42/12/568594212.db2.gz REKMJUFZYCVWPA-QFIPXVFZSA-N 1 0 403.530 4.150 10 0 HIAERO CC(=O)c1ccc(-c2ccc3nc(-c4ccccc4)c(CN4CC[NH2+]CC4)n3c2)cc1 ZINC000101620184 560797723 /nfs/dbraw/zinc/79/77/23/560797723.db2.gz YZRDPNISVPOICP-UHFFFAOYSA-N 1 0 410.521 4.276 10 0 HIAERO COc1ccc(-c2n[nH]cc2CN2CCC[C@@H]([N@@H+]3CCc4ccccc4C3)C2)cc1 ZINC000020601405 523183225 /nfs/dbraw/zinc/18/32/25/523183225.db2.gz DPIZWKXRNFSFRN-HSZRJFAPSA-N 1 0 402.542 4.108 10 0 HIAERO COc1ccc2c(C)nc(N3CCC([N@@H+]4CCC[C@H](C(=O)CC(C)C)C4)CC3)nc2c1 ZINC000011815415 536963294 /nfs/dbraw/zinc/96/32/94/536963294.db2.gz YTSMOGFUKNFIGB-IBGZPJMESA-N 1 0 424.589 4.243 10 0 HIAERO Cc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3[NH2+]Cc2cccc(OCCO)c2)cc1 ZINC000012711353 558452367 /nfs/dbraw/zinc/45/23/67/558452367.db2.gz RIWBIGDGPVQDHT-HSZRJFAPSA-N 1 0 405.542 4.355 10 0 HIAERO [NH3+]Cc1ccc2c(c1)OCCN(C(=O)OCC1c3ccccc3-c3ccccc31)C2 ZINC000725259965 559163952 /nfs/dbraw/zinc/16/39/52/559163952.db2.gz LGMDUCGUENMJEJ-UHFFFAOYSA-N 1 0 400.478 4.289 10 0 HIAERO Cc1cc(C(=O)OC(C)(C)C)cc2c1[C@H](NC(=O)OC(C)(C)C)C[C@]1(CC[NH2+]C1)O2 ZINC000725260162 559164553 /nfs/dbraw/zinc/16/45/53/559164553.db2.gz NOIXZIPEUFGWOI-MWTRTKDXSA-N 1 0 418.534 4.031 10 0 HIAERO O[C@@H](Cc1ccccc1)C[N@@H+](Cc1ccc(F)cc1)C[C@H]1CC(c2ccccc2)=NO1 ZINC000104982799 560858888 /nfs/dbraw/zinc/85/88/88/560858888.db2.gz AKMXFRSQAZZZHQ-LOSJGSFVSA-N 1 0 418.512 4.425 10 0 HIAERO COc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C(=O)C[N@@H+]2CCCC[C@@H]2C)cc1 ZINC000105008316 560859775 /nfs/dbraw/zinc/85/97/75/560859775.db2.gz PJCHSSVFMVKRPK-GAJHUEQPSA-N 1 0 409.505 4.386 10 0 HIAERO CCC(CC)C[NH+]1CCC2(CC1)c1ccccc1[C@@H](NC(=O)CSC)[C@@H]2OC ZINC000014987208 568709678 /nfs/dbraw/zinc/70/96/78/568709678.db2.gz CEWNRIUUUKQMJT-YADHBBJMSA-N 1 0 404.620 4.005 10 0 HIAERO O=C(NCC[NH+]1CCCCC1)c1cccc(Nc2cc(-c3ccccc3)ncn2)c1 ZINC000033261100 569059404 /nfs/dbraw/zinc/05/94/04/569059404.db2.gz OQNDPBMRHITYIG-UHFFFAOYSA-N 1 0 401.514 4.103 10 0 HIAERO CCOc1ccc2nc(N3CCC([NH2+]C4Cc5ccccc5C4)CC3)nc(C)c2c1 ZINC000012099677 535442951 /nfs/dbraw/zinc/44/29/51/535442951.db2.gz HLAFUTMEXFJYDW-UHFFFAOYSA-N 1 0 402.542 4.063 10 0 HIAERO CN(C)c1ncc(C[NH+]2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)s1 ZINC000012571415 558429384 /nfs/dbraw/zinc/42/93/84/558429384.db2.gz MHJHCSONMVRJJK-UHFFFAOYSA-N 1 0 413.509 4.045 10 0 HIAERO CC[NH+]1CCN(c2cc(C)c3cc(NC(=O)COc4ccc(C)cc4)ccc3n2)CC1 ZINC000006725053 535742093 /nfs/dbraw/zinc/74/20/93/535742093.db2.gz MUGKUQVWTUAJCT-UHFFFAOYSA-N 1 0 418.541 4.011 10 0 HIAERO Cc1ccc(CN(Cc2cccnc2)C(=S)NC2CC(C)(C)[NH2+]C(C)(C)C2)o1 ZINC000020407456 558360339 /nfs/dbraw/zinc/36/03/39/558360339.db2.gz JFXQJFCNUQLVCG-UHFFFAOYSA-N 1 0 400.592 4.169 10 0 HIAERO CCCCNC(=O)c1cc(N2CC[NH+](Cc3ccccc3)CC2)nc2ccccc21 ZINC000023311101 559114927 /nfs/dbraw/zinc/11/49/27/559114927.db2.gz FWXQBJCSZKAAHN-UHFFFAOYSA-N 1 0 402.542 4.087 10 0 HIAERO CCOC1(c2nc([C@H]3CCCO3)no2)CC[NH+]([C@@H](C)c2cccc(OC)c2)CC1 ZINC000583615955 560776415 /nfs/dbraw/zinc/77/64/15/560776415.db2.gz WJYXNCZYRARMTA-QFBILLFUSA-N 1 0 401.507 4.019 10 0 HIAERO COC(=O)CCC[N@H+](C/C=C/c1ccc(OC)c(OC)c1)Cc1ccc(F)cc1 ZINC000390822706 569070138 /nfs/dbraw/zinc/07/01/38/569070138.db2.gz HIUNEUVBHOEZDZ-GQCTYLIASA-N 1 0 401.478 4.312 10 0 HIAERO COc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C(=O)C[N@@H+]2CCCC[C@H]2C)cc1 ZINC000245328756 571225460 /nfs/dbraw/zinc/22/54/60/571225460.db2.gz PJCHSSVFMVKRPK-UZUQRXQVSA-N 1 0 409.505 4.386 10 0 HIAERO O=C(Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2C[N@@H+](CC2CCCCC2)C1)c1cccs1 ZINC000004236222 291269677 /nfs/dbraw/zinc/26/96/77/291269677.db2.gz ZPDABEJTYKMKPU-ZWKOTPCHSA-N 1 0 411.571 4.162 10 0 HIAERO CN(Cc1nc(Cc2cccc(F)c2)no1)CC1([NH+]2CCCCC2)CCCCC1 ZINC000020419126 523556309 /nfs/dbraw/zinc/55/63/09/523556309.db2.gz ACMYXXOPSGXGDA-UHFFFAOYSA-N 1 0 400.542 4.420 10 0 HIAERO COc1ccccc1NC(=O)[C@@H]1CC12CC[NH+](Cc1c[nH]nc1-c1ccccc1)CC2 ZINC000012127927 558331537 /nfs/dbraw/zinc/33/15/37/558331537.db2.gz XEVTZVXQKAHBJM-FQEVSTJZSA-N 1 0 416.525 4.326 10 0 HIAERO Cc1cc(C(=O)OC(C)(C)C)cc2c1[C@@H]([NH3+])C[C@@]1(CCN(C(=O)OC(C)(C)C)C1)O2 ZINC000725260894 559165946 /nfs/dbraw/zinc/16/59/46/559165946.db2.gz ZCUNEKWAJLRTPA-QMHKHESXSA-N 1 0 418.534 4.112 10 0 HIAERO CCOC1(c2nc([C@H]3CCCO3)no2)CC[NH+]([C@H](C)c2cccc(OC)c2)CC1 ZINC000583615956 560776425 /nfs/dbraw/zinc/77/64/25/560776425.db2.gz WJYXNCZYRARMTA-VQIMIIECSA-N 1 0 401.507 4.019 10 0 HIAERO O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CCC[NH2+]CCCO)ccc1Cl ZINC000034356159 571316415 /nfs/dbraw/zinc/31/64/15/571316415.db2.gz HSQAARMBHJCUOK-UHFFFAOYSA-N 1 0 419.009 4.191 10 0 in-man HIAERO Cc1cc(C(=O)OC(C)(C)C)cc2c1[C@@H](NC(=O)OC(C)(C)C)C[C@@]1(CC[NH2+]C1)O2 ZINC000725260164 559164641 /nfs/dbraw/zinc/16/46/41/559164641.db2.gz NOIXZIPEUFGWOI-QMHKHESXSA-N 1 0 418.534 4.031 10 0 HIAERO CCC(=O)Nc1c(C)cc(C(=O)N2CCC([N@H+](C)CCc3ccccc3)CC2)cc1C ZINC000003985553 571316249 /nfs/dbraw/zinc/31/62/49/571316249.db2.gz BESKMDLUOAVUJF-UHFFFAOYSA-N 1 0 421.585 4.431 10 0 investigational HIAERO CCS(=O)(=O)Nc1cccc(N2CCC([NH2+][C@H](C)c3ccccc3Cl)CC2)c1 ZINC000012051043 132353260 /nfs/dbraw/zinc/35/32/60/132353260.db2.gz ASIGQJZGJKVCLU-MRXNPFEDSA-N 1 0 421.994 4.421 10 0 HIAERO COc1ccc(CN2C(=O)CC[C@@H]3C[N@@H+](Cc4ccc(C)s4)CC[C@@H]32)cc1OC ZINC000011839512 558286166 /nfs/dbraw/zinc/28/61/66/558286166.db2.gz KXAFYYJTRJEYPD-QUCCMNQESA-N 1 0 414.571 4.087 10 0 HIAERO O=C(c1cnn(-c2ccc(Cl)cc2)c1C1CC[NH2+]CC1)N1CCc2ccccc2C1 ZINC000020940945 568652546 /nfs/dbraw/zinc/65/25/46/568652546.db2.gz WEDWHBXQVGRJTI-UHFFFAOYSA-N 1 0 420.944 4.191 10 0 HIAERO CC1=C[C@@H](C[NH2+]Cc2cccnc2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1 ZINC000035442738 291262466 /nfs/dbraw/zinc/26/24/66/291262466.db2.gz YKDOCRYUPUTPTB-ACRUOGEOSA-N 1 0 420.561 4.052 10 0 HIAERO [NH3+]Cc1cccc2c1OCCN(C(=O)OCC1c3ccccc3-c3ccccc31)C2 ZINC000725260105 559164081 /nfs/dbraw/zinc/16/40/81/559164081.db2.gz MSRPWADIVRHGQD-UHFFFAOYSA-N 1 0 400.478 4.289 10 0 HIAERO C[C@@H]1CN(c2nc(-c3ccc(Br)cc3)nnc2-c2ccccc2)C[C@@H](C)[NH2+]1 ZINC000008445197 132330213 /nfs/dbraw/zinc/33/02/13/132330213.db2.gz DGSLNAYNGJCLCL-HUUCEWRRSA-N 1 0 424.346 4.155 10 0 HIAERO COc1ccc2cc(C[NH2+]CCC3=CCCCC3)c(N3CCC[C@@H](CO)C3)nc2c1 ZINC000011784155 537033820 /nfs/dbraw/zinc/03/38/20/537033820.db2.gz VNRGAGKKDWUNKA-HXUWFJFHSA-N 1 0 409.574 4.432 10 0 HIAERO CC[NH+]1CCC(N(Cc2ccco2)C(=O)Nc2cc(Cl)ccc2C(=O)OC)CC1 ZINC000006877601 569164468 /nfs/dbraw/zinc/16/44/68/569164468.db2.gz QAJNKOBHMIURSL-UHFFFAOYSA-N 1 0 419.909 4.238 10 0 HIAERO Cc1cccc(N2CC[NH+](Cc3ccc(C(=O)NCc4ccco4)cc3)CC2)c1C ZINC000034684863 132795637 /nfs/dbraw/zinc/79/56/37/132795637.db2.gz XOMWRKSYILUYEW-UHFFFAOYSA-N 1 0 403.526 4.149 10 0 HIAERO COc1ccccc1CC[NH2+]Cc1cc2ccc(Cl)cc2nc1N1CCOCC1 ZINC000020136879 524423123 /nfs/dbraw/zinc/42/31/23/524423123.db2.gz QLRCEHDWJCORTG-UHFFFAOYSA-N 1 0 411.933 4.066 10 0 HIAERO Cc1nc2c(nc(N3CC[NH+](Cc4ccccc4)CC3)nc2-c2ccccc2)s1 ZINC000032616616 527103046 /nfs/dbraw/zinc/10/30/46/527103046.db2.gz VECSDOPKYLLVEP-UHFFFAOYSA-N 1 0 401.539 4.384 10 0 HIAERO O[C@H](Cc1ccccc1)C[N@@H+](Cc1cccc(F)c1)C[C@H]1CC(c2ccccc2)=NO1 ZINC000104983545 560859225 /nfs/dbraw/zinc/85/92/25/560859225.db2.gz FFRACAWXUBADOT-JWQCQUIFSA-N 1 0 418.512 4.425 10 0 HIAERO Cc1ccc(C(=O)N(CC[NH+](C)C)Cc2csc(COc3ccccc3)n2)cc1 ZINC000036114622 571313865 /nfs/dbraw/zinc/31/38/65/571313865.db2.gz GKKBRFUHWVNLTA-UHFFFAOYSA-N 1 0 409.555 4.235 10 0 HIAERO OC[C@]1(Cc2ccccc2F)CCC[N@@H+](C2CCN(c3ccccc3F)CC2)C1 ZINC000011937839 132352395 /nfs/dbraw/zinc/35/23/95/132352395.db2.gz JQWFULHFHXISBK-DEOSSOPVSA-N 1 0 400.513 4.251 10 0 HIAERO COc1cccc2c(=O)[nH]c(CCC[N@H+]3CC=C(c4ccc(Cl)cc4)CC3)nc12 ZINC000045817612 524198955 /nfs/dbraw/zinc/19/89/55/524198955.db2.gz OJWCKFWBTKLJOP-UHFFFAOYSA-N 1 0 409.917 4.307 10 0 HIAERO COc1ccc(-c2cn3c4ccc(C(=O)NCC[NH+]5CCCC5)cc4sc3n2)cc1 ZINC000006748708 569108754 /nfs/dbraw/zinc/10/87/54/569108754.db2.gz DNCWBJVXDXNNIJ-UHFFFAOYSA-N 1 0 420.538 4.050 10 0 HIAERO CCC[NH+](CCC)CCNC(=O)c1nc(-c2cccc(F)c2)n2c1CCCCC2 ZINC000006868634 569159519 /nfs/dbraw/zinc/15/95/19/569159519.db2.gz KUFQYIMHOGWTNE-UHFFFAOYSA-N 1 0 400.542 4.267 10 0 HIAERO CC1=C[C@@H](CNC(=O)C[NH+](C)C)[C@H](C(C)C)C[C@H]1Cc1nc2cc(Cl)ccc2[nH]1 ZINC000077262205 291262226 /nfs/dbraw/zinc/26/22/26/291262226.db2.gz ZBHGPWFIBQLHCC-LNLFQRSKSA-N 1 0 416.997 4.291 10 0 HIAERO O=c1c(-c2cccc(C(F)(F)F)c2)ccc2n1C[C@H]1C[C@@H]2C[N@H+](C2CCOCC2)C1 ZINC000008300280 291270688 /nfs/dbraw/zinc/27/06/88/291270688.db2.gz MPFKROYSICNUKM-DOTOQJQBSA-N 1 0 418.459 4.132 10 0 biogenic HIAERO COc1ccc(CC[N@H+](C)[C@@H]2CCCN(C(=O)Nc3cccc(C)c3)C2)cc1OC ZINC000012386850 558395522 /nfs/dbraw/zinc/39/55/22/558395522.db2.gz ONKODMIASATUQY-OAQYLSRUSA-N 1 0 411.546 4.183 10 0 HIAERO O=C(N[C@H](c1ccccc1)c1ccc(Cl)cc1)c1ccc(C[NH+]2CCCC2)[nH]c1=O ZINC000014966602 558685923 /nfs/dbraw/zinc/68/59/23/558685923.db2.gz HBJJMOUNVARQAW-JOCHJYFZSA-N 1 0 421.928 4.144 10 0 HIAERO Cc1cc(C(=O)OC(C)(C)C)cc2c1[C@@H](NC(=O)OC(C)(C)C)C[C@]1(CC[NH2+]C1)O2 ZINC000725260158 559164611 /nfs/dbraw/zinc/16/46/11/559164611.db2.gz NOIXZIPEUFGWOI-HJPURHCSSA-N 1 0 418.534 4.031 10 0 HIAERO CC[NH+](CC)CCC[C@H](C)NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl ZINC000226855987 559274137 /nfs/dbraw/zinc/27/41/37/559274137.db2.gz BFJKHIAXLPYFQV-NSHDSACASA-N 1 0 401.787 4.436 10 0 HIAERO CC(C)c1ccc2c(c1)[C@@]1(C[C@H]1C(=O)NC1CC[NH+](Cc3cccnc3)CC1)CCO2 ZINC000583615122 560776032 /nfs/dbraw/zinc/77/60/32/560776032.db2.gz FFSNJACNHSWKSQ-OZXSUGGESA-N 1 0 419.569 4.026 10 0 HIAERO CC[C@H](c1ccc(Cl)cc1)[NH+]1CCC(OC)(c2nc(-c3cnccn3)no2)CC1 ZINC000583615936 560776434 /nfs/dbraw/zinc/77/64/34/560776434.db2.gz SOHCJPRXWRXUHJ-GOSISDBHSA-N 1 0 413.909 4.269 10 0 HIAERO CC[N@H+](Cc1ccncc1)[C@@H]1CCCN(Cc2ccc(Oc3ncccn3)cc2)C1 ZINC000020203702 568594139 /nfs/dbraw/zinc/59/41/39/568594139.db2.gz REKMJUFZYCVWPA-JOCHJYFZSA-N 1 0 403.530 4.150 10 0 HIAERO CCNc1cccnc1N1CC[NH+](C[C@]2(C)CCc3c(C)c(O)c(C)c(C)c3O2)CC1 ZINC000027518896 535527953 /nfs/dbraw/zinc/52/79/53/535527953.db2.gz QMBXAWHEXHOOFV-VWLOTQADSA-N 1 0 424.589 4.050 10 0 HIAERO O=C1C[C@H]([NH2+]Cc2ccc(F)cc2)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1 ZINC000003013622 568726928 /nfs/dbraw/zinc/72/69/28/568726928.db2.gz NSORORWUPYVYAV-FQEVSTJZSA-N 1 0 415.424 4.056 10 0 HIAERO CCC(CC)C[N@@H+]1CCOc2ccc(CN3CCN(c4ccccn4)CC3)cc2C1 ZINC000012098622 132353946 /nfs/dbraw/zinc/35/39/46/132353946.db2.gz JCLJQARKKLRVKI-UHFFFAOYSA-N 1 0 408.590 4.034 10 0 HIAERO COc1ccc(CNC(=O)c2cc3sc(C)c(C[NH+]4CCCC4)c3[nH]2)cc1OC ZINC000097151723 558997337 /nfs/dbraw/zinc/99/73/37/558997337.db2.gz VBZKQUZASSTXCH-UHFFFAOYSA-N 1 0 413.543 4.081 10 0 HIAERO [NH3+]Cc1cccc2c1CN(C(=O)OCC1c3ccccc3-c3ccccc31)CCO2 ZINC000725260834 559165711 /nfs/dbraw/zinc/16/57/11/559165711.db2.gz XMRJLABMNWDILQ-UHFFFAOYSA-N 1 0 400.478 4.289 10 0 HIAERO O[C@H](Cc1ccccc1)C[N@@H+](Cc1cccc(F)c1)C[C@@H]1CC(c2ccccc2)=NO1 ZINC000036145905 569098364 /nfs/dbraw/zinc/09/83/64/569098364.db2.gz FFRACAWXUBADOT-RPBOFIJWSA-N 1 0 418.512 4.425 10 0 HIAERO Cc1cc2nc(Cc3ccc(F)cc3)n([C@H](C)C(=O)NCC[NH+]3CCCC3)c2cc1C ZINC000037397549 569296686 /nfs/dbraw/zinc/29/66/86/569296686.db2.gz PPLJFTSHZPMJET-LJQANCHMSA-N 1 0 422.548 4.156 10 0 HIAERO C/C=C(\C)C[N@@H+]1CCOc2ccc(CN3CCN(c4ccc(F)cc4)CC3)cc2C1 ZINC000011786713 533431062 /nfs/dbraw/zinc/43/10/62/533431062.db2.gz VLBGLGPTPTZBRG-BIMFAAKUSA-N 1 0 409.549 4.309 10 0 HIAERO Cc1cccc(C[C@@H](C)[NH+]2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)n1 ZINC000020600739 524464940 /nfs/dbraw/zinc/46/49/40/524464940.db2.gz RUHLBHXJMKVPCL-HXUWFJFHSA-N 1 0 407.558 4.100 10 0 HIAERO [NH3+]CC1CCN(c2cc(-c3ccccn3)nc(-c3ccc(C(F)(F)F)cc3)n2)CC1 ZINC000073684618 527167461 /nfs/dbraw/zinc/16/74/61/527167461.db2.gz ZHRVWJFMCXTTME-UHFFFAOYSA-N 1 0 413.447 4.400 10 0 HIAERO O[C@H](Cc1ccccc1)C[N@@H+](Cc1ccccc1)C[C@@H]1CC(c2ccccc2)=NO1 ZINC000096280229 568718041 /nfs/dbraw/zinc/71/80/41/568718041.db2.gz BCASFXXIOZMCLE-RPBOFIJWSA-N 1 0 400.522 4.285 10 0 HIAERO [NH3+]CC1CCN(c2cc(-c3cccnc3)nc(-c3ccc(C(F)(F)F)cc3)n2)CC1 ZINC000073684615 527167433 /nfs/dbraw/zinc/16/74/33/527167433.db2.gz SSMNPTCASNBJSZ-UHFFFAOYSA-N 1 0 413.447 4.400 10 0 HIAERO CC(C)C[N@@H+](Cc1cccn1Cc1cccc(F)c1)C[C@@H](O)COCc1ccco1 ZINC000004513988 558631632 /nfs/dbraw/zinc/63/16/32/558631632.db2.gz RFVJKUBUMALWHP-HSZRJFAPSA-N 1 0 414.521 4.304 10 0 HIAERO CC[C@H]([NH3+])C(=O)Nc1nn(-c2cccc(F)c2)c2cccc(Oc3cccnc3)c12 ZINC000077393169 559003673 /nfs/dbraw/zinc/00/36/73/559003673.db2.gz WLMBJCIBGNHIMU-KRWDZBQOSA-N 1 0 405.433 4.028 10 0 HIAERO COc1cccc(CN2C[C@@H]3C[C@@H](c4[nH]c5ccccc5c4C)[N@@H+]4CCC[C@@]34C2=O)c1 ZINC000011818775 559260455 /nfs/dbraw/zinc/26/04/55/559260455.db2.gz KUSBOBFKLALDCH-CZZAQMAHSA-N 1 0 415.537 4.423 10 0 HIAERO CCc1c(C(=O)NCC[NH+](C)C)c(CC(C)C)nn1-c1ccc(Cl)c(Cl)c1 ZINC000096207151 568704470 /nfs/dbraw/zinc/70/44/70/568704470.db2.gz JRVVMRDZHPOAQI-UHFFFAOYSA-N 1 0 411.377 4.231 10 0 HIAERO COc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C(=O)C[N@@H+]2CCCC[C@@H]2C)cc1 ZINC000036341163 569141856 /nfs/dbraw/zinc/14/18/56/569141856.db2.gz PJCHSSVFMVKRPK-SBUREZEXSA-N 1 0 409.505 4.386 10 0 HIAERO CC[NH+]1CCN(c2ccc(N)cc2NC(=O)c2ccc(-c3ccccc3)cc2)CC1 ZINC000226258656 569278608 /nfs/dbraw/zinc/27/86/08/569278608.db2.gz JXUUXONYHBXYJE-UHFFFAOYSA-N 1 0 400.526 4.330 10 0 HIAERO Cc1ccc(Oc2nc(-c3ccccc3)ncc2C(=O)N2CCC[N@@H+](C)CC2)cc1C ZINC000034922056 571313805 /nfs/dbraw/zinc/31/38/05/571313805.db2.gz AKXPJEKIOHPSCE-UHFFFAOYSA-N 1 0 416.525 4.330 10 0 HIAERO O[C@@H]1C[C@@H](c2nc(-c3ccc(C(F)(F)F)cc3)no2)[N@H+](CCCc2ccccc2)C1 ZINC000015674156 291270719 /nfs/dbraw/zinc/27/07/19/291270719.db2.gz BIYUVYVCJJFFGI-MOPGFXCFSA-N 1 0 417.431 4.496 10 0 HIAERO COc1ccc(NC(=O)N2CCc3c2ccc2ccccc32)cc1N1CC[NH+](C)CC1 ZINC000043207268 524554859 /nfs/dbraw/zinc/55/48/59/524554859.db2.gz HNWBOBAUHUFDES-UHFFFAOYSA-N 1 0 416.525 4.195 10 0 in-vitro HIAERO COC(=O)c1ccc2c(c1)[N+](C)=C(/C=C/c1c(OC)ccc(OC)c1OC)C2(C)C ZINC000020070417 558330560 /nfs/dbraw/zinc/33/05/60/558330560.db2.gz FQPWFTLDMHGZCX-UKTHLTGXSA-N 1 0 410.490 4.218 10 0 HIAERO CCCC[N@H+](C)Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn21 ZINC000013596271 558547169 /nfs/dbraw/zinc/54/71/69/558547169.db2.gz BKIUTSUEJODTRK-UHFFFAOYSA-N 1 0 410.949 4.418 10 0 HIAERO Cc1ccccc1Cn1cccc1C[N@H+](CC(C)C)C[C@H](O)COCc1ccco1 ZINC000004572455 558746526 /nfs/dbraw/zinc/74/65/26/558746526.db2.gz QLEQUQHKINYLBL-DEOSSOPVSA-N 1 0 410.558 4.474 10 0 HIAERO COc1cccc(OC)c1OCC[NH2+]C[C@H]1Oc2ccccc2O[C@@H]1c1ccccc1 ZINC000003785292 560189414 /nfs/dbraw/zinc/18/94/14/560189414.db2.gz UVEKKXRFQCNLQE-DNQXCXABSA-N 1 0 421.493 4.254 10 0 in-vitro HIAERO O[C@@H](Cc1ccccc1)C[N@@H+](Cc1ccc(F)cc1)C[C@@H]1CC(c2ccccc2)=NO1 ZINC000036145858 569098485 /nfs/dbraw/zinc/09/84/85/569098485.db2.gz AKMXFRSQAZZZHQ-DQEYMECFSA-N 1 0 418.512 4.425 10 0 HIAERO C[C@@H](CCc1ccc(O)cc1)[N@@H+](Cc1ccc(O)cc1)C[C@H](O)c1ccc(O)cc1 ZINC000065742832 569393298 /nfs/dbraw/zinc/39/32/98/569393298.db2.gz PNPKXWAWXWHYOI-BVZFJXPGSA-N 1 0 407.510 4.360 10 0 in-vitro HIAERO Cc1ccc(C[N@@H+]2CC[C@@H](CNC(=O)c3noc4c3CCc3sccc3-4)C2)cc1 ZINC000015733303 571261793 /nfs/dbraw/zinc/26/17/93/571261793.db2.gz NPPOLWAIOJNLGR-KRWDZBQOSA-N 1 0 407.539 4.062 10 0 HIAERO CCS(=O)(=O)Nc1cccc(N2CCC([NH2+][C@@H](C)c3ccccc3Cl)CC2)c1 ZINC000012051040 132353238 /nfs/dbraw/zinc/35/32/38/132353238.db2.gz ASIGQJZGJKVCLU-INIZCTEOSA-N 1 0 421.994 4.421 10 0 HIAERO COc1cc2c(cc1OC)C[N@@H+]([C@@H]1CCCN(Cc3ccc(Cl)s3)C1)CC2 ZINC000020535029 523032338 /nfs/dbraw/zinc/03/23/38/523032338.db2.gz JJUABCAWOJLDMC-QGZVFWFLSA-N 1 0 406.979 4.441 10 0 HIAERO COc1cc2c(cc1OC)C[N@@H+]([C@H]1CCCN(Cc3ccc(Cl)s3)C1)CC2 ZINC000020535031 523032879 /nfs/dbraw/zinc/03/28/79/523032879.db2.gz JJUABCAWOJLDMC-KRWDZBQOSA-N 1 0 406.979 4.441 10 0 HIAERO CCOC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1NCCC[NH+](CC)CC ZINC000022654287 557655372 /nfs/dbraw/zinc/65/53/72/557655372.db2.gz ZZBYKMUSFVAPAQ-UHFFFAOYSA-N 1 0 424.467 4.483 10 0 HIAERO COc1ccccc1/C=C/C[NH+]1CCC2(C[C@H]2C(=O)NCCc2ccccc2)CC1 ZINC000012003634 558308712 /nfs/dbraw/zinc/30/87/12/558308712.db2.gz DDFZJFZNPCJMRP-BVRWQAIYSA-N 1 0 404.554 4.169 10 0 HIAERO O=C(N[C@@H](c1ccccc1)c1ccc(Cl)cc1)c1ccc(C[NH+]2CCCC2)[nH]c1=O ZINC000014966597 558685936 /nfs/dbraw/zinc/68/59/36/558685936.db2.gz HBJJMOUNVARQAW-QFIPXVFZSA-N 1 0 421.928 4.144 10 0 HIAERO CC[NH+](CC)CCC[C@@H](C)NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl ZINC000226855981 559274076 /nfs/dbraw/zinc/27/40/76/559274076.db2.gz BFJKHIAXLPYFQV-LLVKDONJSA-N 1 0 401.787 4.436 10 0 HIAERO O[C@H](Cc1ccccc1)C[N@@H+](Cc1ccc(F)cc1)C[C@H]1CC(c2ccccc2)=NO1 ZINC000104982802 560858921 /nfs/dbraw/zinc/85/89/21/560858921.db2.gz AKMXFRSQAZZZHQ-JWQCQUIFSA-N 1 0 418.512 4.425 10 0 HIAERO O[C@H](Cc1ccccc1)C[N@@H+](Cc1ccc(F)cc1)C[C@@H]1CC(c2ccccc2)=NO1 ZINC000036145859 569098374 /nfs/dbraw/zinc/09/83/74/569098374.db2.gz AKMXFRSQAZZZHQ-RPBOFIJWSA-N 1 0 418.512 4.425 10 0 HIAERO COCCNC(=O)CC[C@]12CC[C@](C)(O)C[C@H]1C(C)(C)C[C@@H]2[NH2+]CC1CCCCC1 ZINC000012531651 291264066 /nfs/dbraw/zinc/26/40/66/291264066.db2.gz KYVHOKIUTNRIBA-NBMBROAQSA-N 1 0 422.654 4.035 10 0 HIAERO Cn1cc(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)ccc(-c5cccnc5)c43)C2)c2ccccc21 ZINC000003841907 291268908 /nfs/dbraw/zinc/26/89/08/291268908.db2.gz NYHXTPQLAAKBHA-AZUAARDMSA-N 1 0 410.521 4.021 10 0 HIAERO Fc1ccc(N2CCC([NH2+][C@H]3CCCc4c3cnn4-c3ccccn3)CC2)cc1F ZINC000012305768 132358272 /nfs/dbraw/zinc/35/82/72/132358272.db2.gz LUOQVHPIGNJXLU-NRFANRHFSA-N 1 0 409.484 4.182 10 0 HIAERO COCC[N@H+](CC1CC[NH+](Cc2ccccc2F)CC1)C[C@H]1CCOC(C)(C)C1 ZINC000011841656 559261711 /nfs/dbraw/zinc/26/17/11/559261711.db2.gz VJQZHEIIYVPINP-NRFANRHFSA-N 1 0 406.586 4.191 10 0 HIAERO O[C@@H](Cc1ccccc1)C[N@@H+](Cc1ccccc1)C[C@H]1CC(c2ccccc2)=NO1 ZINC000106680254 560893008 /nfs/dbraw/zinc/89/30/08/560893008.db2.gz BCASFXXIOZMCLE-LOSJGSFVSA-N 1 0 400.522 4.285 10 0 HIAERO Fc1ccc(N2CCC([NH2+][C@@H]3CCCc4c3cnn4-c3ccccn3)CC2)cc1F ZINC000012305764 132358322 /nfs/dbraw/zinc/35/83/22/132358322.db2.gz LUOQVHPIGNJXLU-OAQYLSRUSA-N 1 0 409.484 4.182 10 0 HIAERO [NH3+][C@H](C(=O)Nc1nn(-c2ccc(F)cc2)c2cccc(Oc3cccnc3)c12)C1CC1 ZINC000077302834 559000991 /nfs/dbraw/zinc/00/09/91/559000991.db2.gz ZOHZJSLOZPRJID-NRFANRHFSA-N 1 0 417.444 4.028 10 0 HIAERO COc1cccc(C(=O)N2CC[NH+](C3c4ccccc4CCc4ccccc43)CC2)c1 ZINC000023332946 559171686 /nfs/dbraw/zinc/17/16/86/559171686.db2.gz VHFBQLRKOXPURZ-UHFFFAOYSA-N 1 0 412.533 4.341 10 0 HIAERO CC[C@@H](c1ccc(Cl)cc1)[NH+]1CCC(OC)(c2nc(-c3cnccn3)no2)CC1 ZINC000583615937 560776423 /nfs/dbraw/zinc/77/64/23/560776423.db2.gz SOHCJPRXWRXUHJ-SFHVURJKSA-N 1 0 413.909 4.269 10 0 HIAERO NC(=O)c1cccc(C[N@@H+]2C[C@H]3CCC[C@@]3(c3nc(Cc4ccccc4)no3)C2)c1 ZINC000328603911 569417180 /nfs/dbraw/zinc/41/71/80/569417180.db2.gz HKEWKQXWAGSTFL-HYBUGGRVSA-N 1 0 402.498 4.097 10 0 HIAERO COc1ccc(C(=O)N(C)CC2CC[NH+](CCc3cccc(C(F)(F)F)c3)CC2)o1 ZINC000011662093 558265865 /nfs/dbraw/zinc/26/58/65/558265865.db2.gz JSESLYXCTWLYLW-UHFFFAOYSA-N 1 0 424.463 4.334 10 0 HIAERO COc1ccc(CC[N@H+](C)[C@H]2CCCN(C(=O)Nc3cccc(C)c3)C2)cc1OC ZINC000012386851 558395532 /nfs/dbraw/zinc/39/55/32/558395532.db2.gz ONKODMIASATUQY-NRFANRHFSA-N 1 0 411.546 4.183 10 0 HIAERO C[NH+]1CCN(c2ccc(C(F)(F)F)cc2NC(=O)Cc2c[nH]c3ccccc23)CC1 ZINC000015641761 558747166 /nfs/dbraw/zinc/74/71/66/558747166.db2.gz ZBKMTLNYDVNIPD-UHFFFAOYSA-N 1 0 416.447 4.120 10 0 HIAERO O=C1N(C2Cc3ccccc3C2)C[C@@H]2C[C@@H](c3cccc4cccnc43)[N@@H+]3CCC[C@@]123 ZINC000011815062 559260313 /nfs/dbraw/zinc/26/03/13/559260313.db2.gz FLCFHPWTTVETKR-DDZLNHKNSA-N 1 0 409.533 4.140 10 0 HIAERO C[C@H](CCc1ccc(O)cc1)[N@@H+](Cc1ccc(O)cc1)C[C@H](O)c1ccc(O)cc1 ZINC000065742833 569393378 /nfs/dbraw/zinc/39/33/78/569393378.db2.gz PNPKXWAWXWHYOI-CJAUYULYSA-N 1 0 407.510 4.360 10 0 in-vitro HIAERO CCN(Cc1ccccc1)c1ccc(/C=C(\C#N)C(=O)OCC[N+](C)(C)C)c(C)c1 ZINC000033985357 717123835 /nfs/dbraw/zinc/12/38/35/717123835.db2.gz QNEPVDRMZTWPCG-HAVVHWLPSA-N 1 0 406.550 4.178 10 0 HIAERO Cc1cc2c(C)nc(N3CCC([N@@H+]4CCOc5ccccc5C4)CC3)nc2cc1F ZINC000011881349 132351582 /nfs/dbraw/zinc/35/15/82/132351582.db2.gz VMWZEXAPBQLSTR-UHFFFAOYSA-N 1 0 406.505 4.249 10 0 HIAERO C[C@@H](Cc1cccnc1)[NH2+]C1CCN(c2ccc(NC(=O)C3CCCC3)cc2)CC1 ZINC000012247593 132357818 /nfs/dbraw/zinc/35/78/18/132357818.db2.gz ANKAIHCCFIHLHT-IBGZPJMESA-N 1 0 406.574 4.400 10 0 HIAERO C[C@@H]1CCC[N@@H+]1CCc1ccc(C2=CC[C@H]3CN(C(=O)C4CCOCC4)C[C@@H]23)cc1 ZINC000040893422 524260231 /nfs/dbraw/zinc/26/02/31/524260231.db2.gz KTVGKRKFCUTGRP-HFRGRHLUSA-N 1 0 408.586 4.002 10 0 HIAERO COc1ccccc1/C=C/C[NH+]1CCC2(C[C@@H]2C(=O)NCCc2ccccc2)CC1 ZINC000012003627 558308751 /nfs/dbraw/zinc/30/87/51/558308751.db2.gz DDFZJFZNPCJMRP-GULCCPCXSA-N 1 0 404.554 4.169 10 0 HIAERO Cc1ccc(-n2ncc3c2CC(C)(C)C[C@@H]3[NH2+]Cc2cccc(OCCO)c2)cc1 ZINC000012711350 558452465 /nfs/dbraw/zinc/45/24/65/558452465.db2.gz RIWBIGDGPVQDHT-QHCPKHFHSA-N 1 0 405.542 4.355 10 0 HIAERO CCOc1cc(C[N@@H+]2CCC[C@@](CO)(Cc3ccc(F)cc3F)C2)ccc1OC ZINC000012093617 560888892 /nfs/dbraw/zinc/88/88/92/560888892.db2.gz NUSWWVMSBZVQNP-HSZRJFAPSA-N 1 0 405.485 4.189 10 0 HIAERO CC(=O)N1CCc2cc([C@@H](O)C[NH+](Cc3ccccc3)Cc3ccccc3)ccc21 ZINC000020287265 568597136 /nfs/dbraw/zinc/59/71/36/568597136.db2.gz YAGAGBASFACYON-SANMLTNESA-N 1 0 400.522 4.331 10 0 HIAERO O[C@@H](Cc1ccccc1)C[N@@H+](Cc1ccccc1)C[C@@H]1CC(c2ccccc2)=NO1 ZINC000096280228 568717637 /nfs/dbraw/zinc/71/76/37/568717637.db2.gz BCASFXXIOZMCLE-DQEYMECFSA-N 1 0 400.522 4.285 10 0 HIAERO CC1=C(C(=O)Nc2ccc(C)cc2Cl)C2(CC[NH+](Cc3ccccc3)CC2)OC1=O ZINC000021868374 568756147 /nfs/dbraw/zinc/75/61/47/568756147.db2.gz ZRGIMYUQLKQCCG-UHFFFAOYSA-N 1 0 424.928 4.495 10 0 HIAERO Cc1ccc(C[N@@H+]2CC[C@H](CNC(=O)c3noc4c3CCc3sccc3-4)C2)cc1 ZINC000015733304 571261808 /nfs/dbraw/zinc/26/18/08/571261808.db2.gz NPPOLWAIOJNLGR-QGZVFWFLSA-N 1 0 407.539 4.062 10 0 HIAERO COc1ccccc1NC(=O)[C@H]1CC12CC[NH+](Cc1c[nH]nc1-c1ccccc1)CC2 ZINC000012127933 558331598 /nfs/dbraw/zinc/33/15/98/558331598.db2.gz XEVTZVXQKAHBJM-HXUWFJFHSA-N 1 0 416.525 4.326 10 0 HIAERO COCC[N@H+](CC1CC[NH+](Cc2ccccc2F)CC1)C[C@@H]1CCOC(C)(C)C1 ZINC000011841654 559261720 /nfs/dbraw/zinc/26/17/20/559261720.db2.gz VJQZHEIIYVPINP-OAQYLSRUSA-N 1 0 406.586 4.191 10 0 HIAERO O[C@@H](Cc1ccccc1)C[N@@H+](Cc1cccc(F)c1)C[C@H]1CC(c2ccccc2)=NO1 ZINC000104983547 560859187 /nfs/dbraw/zinc/85/91/87/560859187.db2.gz FFRACAWXUBADOT-LOSJGSFVSA-N 1 0 418.512 4.425 10 0 HIAERO O[C@@H](Cc1ccccc1)C[N@@H+](Cc1cccc(F)c1)C[C@@H]1CC(c2ccccc2)=NO1 ZINC000036145904 569098352 /nfs/dbraw/zinc/09/83/52/569098352.db2.gz FFRACAWXUBADOT-DQEYMECFSA-N 1 0 418.512 4.425 10 0 HIAERO