smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC[N@@H+](Cc1cc(OC)ccc1OC[C@@H](O)CN1CCC(O)CC1)CC1CC1 ZINC000011842102 558287505 /nfs/dbraw/zinc/28/75/05/558287505.db2.gz ZLJVLUGZSLBOQG-NRFANRHFSA-N 1 3 406.567 2.514 50 0 HFAAHO CCC[N@H+](Cc1cc(OC)ccc1OC[C@@H](O)CN1CCC(O)CC1)CC1CC1 ZINC000011842102 558287507 /nfs/dbraw/zinc/28/75/07/558287507.db2.gz ZLJVLUGZSLBOQG-NRFANRHFSA-N 1 3 406.567 2.514 50 0 HFAAHO CN(C)CCn1cnc2sc3c(c2c1=O)CC[C@H]([NH2+]Cc1ccc(F)cc1F)C3 ZINC000012039309 558312647 /nfs/dbraw/zinc/31/26/47/558312647.db2.gz LPVAPLPMECWPPN-HNNXBMFYSA-N 1 3 418.513 2.945 50 0 HFAAHO CN1CCN(CCC(=O)N2CC[C@@]3(C2)CCC[N@H+](CCC2CCCCC2)C3)CC1 ZINC000020201705 558345933 /nfs/dbraw/zinc/34/59/33/558345933.db2.gz QJJIOAMLTLQHFU-DEOSSOPVSA-N 1 3 404.643 2.909 50 0 HFAAHO CN1CCN(CCC(=O)N2CC[C@@]3(C2)CCC[N@@H+](CCC2CCCCC2)C3)CC1 ZINC000020201705 558345939 /nfs/dbraw/zinc/34/59/39/558345939.db2.gz QJJIOAMLTLQHFU-DEOSSOPVSA-N 1 3 404.643 2.909 50 0 HFAAHO COc1ccc(OC[C@@H](O)CN2CCC(O)CC2)c(C[N@H+](C)C2CCCCC2)c1 ZINC000012455582 558417067 /nfs/dbraw/zinc/41/70/67/558417067.db2.gz RTEWLXLGZFCDIX-NRFANRHFSA-N 1 3 406.567 2.656 50 0 HFAAHO COc1ccc(OC[C@@H](O)CN2CCC(O)CC2)c(C[N@@H+](C)C2CCCCC2)c1 ZINC000012455582 558417070 /nfs/dbraw/zinc/41/70/70/558417070.db2.gz RTEWLXLGZFCDIX-NRFANRHFSA-N 1 3 406.567 2.656 50 0 HFAAHO COCCN(C)Cc1ccc(OC)c(OC[C@H](O)C[N@H+](C)Cc2ccccc2)c1 ZINC000012703784 558448708 /nfs/dbraw/zinc/44/87/08/558448708.db2.gz XMHZYXMQUOVASF-OAQYLSRUSA-N 1 3 402.535 2.645 50 0 HFAAHO COCCN(C)Cc1ccc(OC)c(OC[C@H](O)C[N@@H+](C)Cc2ccccc2)c1 ZINC000012703784 558448712 /nfs/dbraw/zinc/44/87/12/558448712.db2.gz XMHZYXMQUOVASF-OAQYLSRUSA-N 1 3 402.535 2.645 50 0 HFAAHO O[C@@H](COc1cccc(C[NH2+]CCc2ccccc2Cl)c1)CN1CCC(O)CC1 ZINC000012755827 558460088 /nfs/dbraw/zinc/46/00/88/558460088.db2.gz SYPRRHHHWFRMET-OAQYLSRUSA-N 1 3 418.965 2.869 50 0 HFAAHO COc1cc(CNCCOc2ccccc2)ccc1OC[C@H](O)C[N@H+](C)C(C)C ZINC000014958889 558683459 /nfs/dbraw/zinc/68/34/59/558683459.db2.gz UETVXOQMVBJBPI-HXUWFJFHSA-N 1 3 402.535 2.944 50 0 HFAAHO COc1cc(CNCCOc2ccccc2)ccc1OC[C@H](O)C[N@@H+](C)C(C)C ZINC000014958889 558683460 /nfs/dbraw/zinc/68/34/60/558683460.db2.gz UETVXOQMVBJBPI-HXUWFJFHSA-N 1 3 402.535 2.944 50 0 HFAAHO COC[C@@H](C)NC(=O)C1CCN(C2CC[NH+](CCCc3ccccc3)CC2)CC1 ZINC000019301101 558866599 /nfs/dbraw/zinc/86/65/99/558866599.db2.gz WSGKKUPPECNCDT-HXUWFJFHSA-N 1 3 401.595 2.947 50 0 HFAAHO Cc1c2cc(F)ccc2[nH]c1C[N@H+]1CC[C@H](N2CCN(C)CC2)[C@H](CCCO)C1 ZINC000092002510 559074958 /nfs/dbraw/zinc/07/49/58/559074958.db2.gz UTANTYJWWBFOGB-JPYJTQIMSA-N 1 3 402.558 2.826 50 0 HFAAHO Cc1c2cc(F)ccc2[nH]c1C[N@@H+]1CC[C@H](N2CCN(C)CC2)[C@H](CCCO)C1 ZINC000092002510 559074960 /nfs/dbraw/zinc/07/49/60/559074960.db2.gz UTANTYJWWBFOGB-JPYJTQIMSA-N 1 3 402.558 2.826 50 0 HFAAHO CCn1nc(C(=O)NC)c2c1CC[C@H](NCC1([NH+]3CCCCC3)CCCCC1)C2 ZINC000032551014 523612428 /nfs/dbraw/zinc/61/24/28/523612428.db2.gz VKUCFFVHCNWXDL-SFHVURJKSA-N 1 3 401.599 2.898 50 0 HFAAHO COCCOC1CCN(Cc2ccccc2OC[C@@H](O)C[NH+]2CCCCC2)CC1 ZINC000011768001 558274090 /nfs/dbraw/zinc/27/40/90/558274090.db2.gz JNSKKBPUOWXAGU-NRFANRHFSA-N 1 3 406.567 2.540 50 0 HFAAHO COc1cc(CN(C)CCn2nc(C)cc2C)ccc1OC[C@H](O)C[N@H+](C)C(C)C ZINC000012443093 558412916 /nfs/dbraw/zinc/41/29/16/558412916.db2.gz QHLJBHICJYGPKC-OAQYLSRUSA-N 1 3 418.582 2.720 50 0 HFAAHO COc1cc(CN(C)CCn2nc(C)cc2C)ccc1OC[C@H](O)C[N@@H+](C)C(C)C ZINC000012443093 558412918 /nfs/dbraw/zinc/41/29/18/558412918.db2.gz QHLJBHICJYGPKC-OAQYLSRUSA-N 1 3 418.582 2.720 50 0 HFAAHO Cc1ccccc1CN1CCC([NH+]2CCC(C(=O)N3CCCN(C)CC3)CC2)CC1 ZINC000015065379 558708333 /nfs/dbraw/zinc/70/83/33/558708333.db2.gz UKYSACDUMJVSMY-UHFFFAOYSA-N 1 3 412.622 2.836 50 0 HFAAHO CCN1CCN(C[C@@H](O)COc2cccc(C[NH2+]C3(c4ccccc4)CC3)c2)CC1 ZINC000019340308 558871482 /nfs/dbraw/zinc/87/14/82/558871482.db2.gz WDQCDQZOEDHFHI-HSZRJFAPSA-N 1 3 409.574 2.843 50 0 HFAAHO O=C(NC[C@@H]1CCOC1)C1CCN(C2CC[NH+](CCCc3ccccc3)CC2)CC1 ZINC000082097109 559037549 /nfs/dbraw/zinc/03/75/49/559037549.db2.gz YYSZIMQGMPJISN-QFIPXVFZSA-N 1 3 413.606 2.948 50 0 HFAAHO COC(C)(C)CNC(=O)[C@@H]1CCCN(C2CC[NH+](C3Cc4ccccc4C3)CC2)C1 ZINC000091621043 559072409 /nfs/dbraw/zinc/07/24/09/559072409.db2.gz ZDPINOKCHZMYGH-OAQYLSRUSA-N 1 3 413.606 2.871 50 0 HFAAHO O=C([C@H]1CCCN(C2CC[NH+](C3Cc4ccccc4C3)CC2)C1)N1CCCOCC1 ZINC000091663469 559072871 /nfs/dbraw/zinc/07/28/71/559072871.db2.gz GRROLAWQPDYBIY-QFIPXVFZSA-N 1 3 411.590 2.579 50 0 HFAAHO O=C(NC1CCOCC1)[C@@H]1CCCN(C2CC[NH+](C3Cc4ccccc4C3)CC2)C1 ZINC000092001367 559074998 /nfs/dbraw/zinc/07/49/98/559074998.db2.gz XSVIMFFTUFXJNI-OAQYLSRUSA-N 1 3 411.590 2.625 50 0 HFAAHO O[C@@H](COc1cccc(C[NH2+]CCN2CCCC2)c1)CN1CCc2ccccc2C1 ZINC000020779379 568643769 /nfs/dbraw/zinc/64/37/69/568643769.db2.gz IGAKWZHHHRCZGA-XMMPIXPASA-N 1 3 409.574 2.670 50 0 HFAAHO CC[N@@H+]1CCC[C@@H]1CNC(=O)CCC1CCN(Cc2cnc(N(C)C)s2)CC1 ZINC000011949417 558302803 /nfs/dbraw/zinc/30/28/03/558302803.db2.gz NHFGJZCBKVARLN-GOSISDBHSA-N 1 3 407.628 2.802 50 0 HFAAHO CC[N@H+]1CCC[C@@H]1CNC(=O)CCC1CCN(Cc2cnc(N(C)C)s2)CC1 ZINC000011949417 558302805 /nfs/dbraw/zinc/30/28/05/558302805.db2.gz NHFGJZCBKVARLN-GOSISDBHSA-N 1 3 407.628 2.802 50 0 HFAAHO COc1ccccc1CN1CCC[C@@H](CN(CC[NH+](C)C)C(=O)c2cc(C)on2)C1 ZINC000012073731 558318662 /nfs/dbraw/zinc/31/86/62/558318662.db2.gz UWQIVFMGGIMAMT-LJQANCHMSA-N 1 3 414.550 2.908 50 0 HFAAHO CC[C@H](O)CNC(=O)C1CCN(C2CC[NH+](CCCc3ccccc3)CC2)CC1 ZINC000020455042 558369022 /nfs/dbraw/zinc/36/90/22/558369022.db2.gz RQYCPCUKSQOWCE-QHCPKHFHSA-N 1 3 401.595 2.683 50 0 HFAAHO COc1ccc(C[NH2+]CCc2c(C)n[nH]c2C)cc1OC[C@@H](O)CN1CCCCC1 ZINC000012589579 558435303 /nfs/dbraw/zinc/43/53/03/558435303.db2.gz RTCVBPAWQDQPCZ-FQEVSTJZSA-N 1 3 416.566 2.593 50 0 HFAAHO COc1ccc(C[NH2+]CC2(C)COC2)cc1OC[C@H](O)CN(C)Cc1ccccc1 ZINC000014956012 558682452 /nfs/dbraw/zinc/68/24/52/558682452.db2.gz HYBYEILTVBMBHD-OAQYLSRUSA-N 1 3 414.546 2.693 50 0 HFAAHO CN1CCN(C[C@@H](O)COc2ccc(C[N@H+](C)Cc3cccc(Cl)c3)cc2)CC1 ZINC000019222756 558852197 /nfs/dbraw/zinc/85/21/97/558852197.db2.gz LLZFSLKGSYJBTQ-JOCHJYFZSA-N 1 3 417.981 2.959 50 0 HFAAHO CN1CCN(C[C@@H](O)COc2ccc(C[N@@H+](C)Cc3cccc(Cl)c3)cc2)CC1 ZINC000019222756 558852199 /nfs/dbraw/zinc/85/21/99/558852199.db2.gz LLZFSLKGSYJBTQ-JOCHJYFZSA-N 1 3 417.981 2.959 50 0 HFAAHO O=C([C@H]1CCCN(C2CC[NH+](C3Cc4ccccc4C3)CC2)C1)N1CCSCC1 ZINC000091724619 559073342 /nfs/dbraw/zinc/07/33/42/559073342.db2.gz MVJFNKDDMRYQQZ-NRFANRHFSA-N 1 3 413.631 2.906 50 0 HFAAHO COCCCN(C)C(=O)[C@@H]1CCCN(C2CC[NH+](C3Cc4ccccc4C3)CC2)C1 ZINC000091713656 559073372 /nfs/dbraw/zinc/07/33/72/559073372.db2.gz TUWPJTKBGLWWLR-JOCHJYFZSA-N 1 3 413.606 2.825 50 0 HFAAHO O=C([C@@H]1CCCN(C2CC[NH+](C3Cc4ccccc4C3)CC2)C1)N1CCSCC1 ZINC000091724621 559073385 /nfs/dbraw/zinc/07/33/85/559073385.db2.gz MVJFNKDDMRYQQZ-OAQYLSRUSA-N 1 3 413.631 2.906 50 0 HFAAHO COc1ccc(OC[C@@H](O)CN(C)C)c(CNCC2([NH+]3CCCCC3)CCCC2)c1 ZINC000032516110 524968771 /nfs/dbraw/zinc/96/87/71/524968771.db2.gz BATMBJSGKJQTPP-NRFANRHFSA-N 1 3 419.610 2.885 50 0 HFAAHO CCC[NH+]1CCC(N2C[C@H](NCc3ccc(SC)cc3)C[C@H]2C(=O)NC)CC1 ZINC000020210104 558347501 /nfs/dbraw/zinc/34/75/01/558347501.db2.gz BYPFGDBCXGPSKI-NQIIRXRSSA-N 1 3 404.624 2.561 50 0 HFAAHO CCN1CCN(C(=O)C2CCN(C3CC[NH+](Cc4ccccc4C)CC3)CC2)CC1 ZINC000012593879 558436874 /nfs/dbraw/zinc/43/68/74/558436874.db2.gz BQAWTZREXHKIAL-UHFFFAOYSA-N 1 3 412.622 2.836 50 0 HFAAHO O=C(NCc1ccncn1)C1CCN(C2CC[NH+](CCCc3ccccc3)CC2)CC1 ZINC000023340193 558550651 /nfs/dbraw/zinc/55/06/51/558550651.db2.gz SKKASTFKIYRMHC-UHFFFAOYSA-N 1 3 421.589 2.902 50 0 HFAAHO CC(C)CCN1C(=O)N(CC[NH+](C)C)C(=O)C12CCN(Cc1ccccc1)CC2 ZINC000014753729 558671508 /nfs/dbraw/zinc/67/15/08/558671508.db2.gz SRLIDJDHKRNBPW-UHFFFAOYSA-N 1 3 400.567 2.893 50 0 HFAAHO COc1cc(CNCCOc2ccccc2)ccc1OC[C@@H](O)C[N@H+](C)C(C)C ZINC000014958885 558683314 /nfs/dbraw/zinc/68/33/14/558683314.db2.gz UETVXOQMVBJBPI-FQEVSTJZSA-N 1 3 402.535 2.944 50 0 HFAAHO COc1cc(CNCCOc2ccccc2)ccc1OC[C@@H](O)C[N@@H+](C)C(C)C ZINC000014958885 558683318 /nfs/dbraw/zinc/68/33/18/558683318.db2.gz UETVXOQMVBJBPI-FQEVSTJZSA-N 1 3 402.535 2.944 50 0 HFAAHO CN(C)CCn1cnc2sc3c(c2c1=O)CC[C@H]([NH2+]Cc1ccc(F)c(F)c1)C3 ZINC000014984225 558692591 /nfs/dbraw/zinc/69/25/91/558692591.db2.gz YGOUTYSJCFOSJR-AWEZNQCLSA-N 1 3 418.513 2.945 50 0 HFAAHO COCCOC1CCN(Cc2cccc(OC[C@@H](O)C[NH+]3CCCCCC3)c2)CC1 ZINC000012590829 568868493 /nfs/dbraw/zinc/86/84/93/568868493.db2.gz ZRVMFWDZGDTJSK-QFIPXVFZSA-N 1 3 420.594 2.930 50 0 HFAAHO O=C1CO[C@H](CNc2ccnc3ccccc32)CN1CC1CC[NH+](CC2CC2)CC1 ZINC000299784039 568875306 /nfs/dbraw/zinc/87/53/06/568875306.db2.gz NYXYFUIVSZVCPV-HXUWFJFHSA-N 1 3 408.546 2.996 50 0 HFAAHO COc1ccc(C[NH2+]CC2(C)COC2)cc1OC[C@@H](O)CN(C)Cc1ccccc1 ZINC000014956006 558682576 /nfs/dbraw/zinc/68/25/76/558682576.db2.gz HYBYEILTVBMBHD-NRFANRHFSA-N 1 3 414.546 2.693 50 0 HFAAHO COc1ccc(CN(CCO)Cc2ccccc2)cc1OC[C@@H](O)C[N@H+](C)C(C)C ZINC000019146914 558846897 /nfs/dbraw/zinc/84/68/97/558846897.db2.gz FOOWJMHHSASREZ-QFIPXVFZSA-N 1 3 416.562 2.770 50 0 HFAAHO COc1ccc(CN(CCO)Cc2ccccc2)cc1OC[C@@H](O)C[N@@H+](C)C(C)C ZINC000019146914 558846898 /nfs/dbraw/zinc/84/68/98/558846898.db2.gz FOOWJMHHSASREZ-QFIPXVFZSA-N 1 3 416.562 2.770 50 0 HFAAHO Cc1cc(CNC(=O)[C@H]2CCCN(C3CC[NH+](C4Cc5ccccc5C4)CC3)C2)on1 ZINC000091690020 559072901 /nfs/dbraw/zinc/07/29/01/559072901.db2.gz VKXPEKDDCPOGMI-NRFANRHFSA-N 1 3 422.573 2.943 50 0 HFAAHO C[NH+](C)CCN(C[C@@H]1CCCN(Cc2ccccc2F)C1)C(=O)C1CCOCC1 ZINC000011874629 558292304 /nfs/dbraw/zinc/29/23/04/558292304.db2.gz WXPFLWQTBYSCLW-LJQANCHMSA-N 1 3 405.558 2.855 50 0 HFAAHO Cc1ccccc1CN1CCC([NH+]2CCC(C(=O)NCCc3cnc[nH]3)CC2)CC1 ZINC000012433794 558407607 /nfs/dbraw/zinc/40/76/07/558407607.db2.gz XAVPOTDCAIDKNN-UHFFFAOYSA-N 1 3 409.578 2.753 50 0 HFAAHO COCC(C)(C)NC(=O)[C@H]1CCCN(C2CC[NH+](C3Cc4ccccc4C3)CC2)C1 ZINC000091382196 559071451 /nfs/dbraw/zinc/07/14/51/559071451.db2.gz DSIDNXFBGJUNJJ-NRFANRHFSA-N 1 3 413.606 2.871 50 0 HFAAHO O=C(c1nc2ccccn2c1CNCCCC[NH+]1CCCCCC1)N1CCOCC1 ZINC000011664209 558267920 /nfs/dbraw/zinc/26/79/20/558267920.db2.gz NWYKEEQPZRQBJN-UHFFFAOYSA-N 1 3 413.566 2.553 50 0 HFAAHO COc1ccc(C[NH2+]CCc2cccc(C)n2)cc1OC[C@H](O)CN1CCCCC1 ZINC000011821901 558285159 /nfs/dbraw/zinc/28/51/59/558285159.db2.gz NAMGRNWVJFIZCH-JOCHJYFZSA-N 1 3 413.562 2.957 50 0 HFAAHO COCCN(C)Cc1ccc(OC)c(OC[C@@H](O)C[N@H+](C)Cc2ccccc2)c1 ZINC000012703779 558448673 /nfs/dbraw/zinc/44/86/73/558448673.db2.gz XMHZYXMQUOVASF-NRFANRHFSA-N 1 3 402.535 2.645 50 0 HFAAHO COCCN(C)Cc1ccc(OC)c(OC[C@@H](O)C[N@@H+](C)Cc2ccccc2)c1 ZINC000012703779 558448677 /nfs/dbraw/zinc/44/86/77/558448677.db2.gz XMHZYXMQUOVASF-NRFANRHFSA-N 1 3 402.535 2.645 50 0 HFAAHO CC[NH+]1CCC(N[C@@H]2C[C@@H](C(=O)NC(C)C)N(Cc3ccccc3Cl)C2)CC1 ZINC000023360639 558552168 /nfs/dbraw/zinc/55/21/68/558552168.db2.gz IOBRWKKCGJIQLO-CTNGQTDRSA-N 1 3 407.002 2.881 50 0 HFAAHO O=C(NC1(CO)CCCC1)[C@H]1CCCN(C2CC[NH+](CCc3ccccc3)CC2)C1 ZINC000082121276 559039522 /nfs/dbraw/zinc/03/95/22/559039522.db2.gz NEJJLSHWTZFPTA-QFIPXVFZSA-N 1 3 413.606 2.827 50 0 HFAAHO CC(C)OCCNC(=O)[C@H]1CCCN(C2CC[NH+](C3Cc4ccccc4C3)CC2)C1 ZINC000091288816 559070767 /nfs/dbraw/zinc/07/07/67/559070767.db2.gz AVQOZGREYHGUHQ-QFIPXVFZSA-N 1 3 413.606 2.871 50 0 HFAAHO C[NH+](C)CCNC(=O)CCC1CCN(Cc2cnn(-c3ccc(F)cc3)c2)CC1 ZINC000012000252 558308102 /nfs/dbraw/zinc/30/81/02/558308102.db2.gz XFWVSTXZDGOALY-UHFFFAOYSA-N 1 3 401.530 2.681 50 0 HFAAHO CN(Cc1ccccc1)C[C@H](O)COc1ccc(C[NH2+]CCCn2cccn2)cc1 ZINC000012836505 558478475 /nfs/dbraw/zinc/47/84/75/558478475.db2.gz FUWTZWIQWOHVOD-QHCPKHFHSA-N 1 3 408.546 2.935 50 0 HFAAHO CC[NH+]1CCC(N[C@@H]2C[C@@H](C(=O)NC(C)C)N(Cc3cccc(Cl)c3)C2)CC1 ZINC000023362845 558552645 /nfs/dbraw/zinc/55/26/45/558552645.db2.gz YACQQHJIKYLWAO-RTWAWAEBSA-N 1 3 407.002 2.881 50 0 HFAAHO CCN1CCN(C[C@H](O)COc2cccc(C[NH2+]C3(c4ccccc4)CC3)c2)CC1 ZINC000019340313 558871340 /nfs/dbraw/zinc/87/13/40/558871340.db2.gz WDQCDQZOEDHFHI-QHCPKHFHSA-N 1 3 409.574 2.843 50 0 HFAAHO O=C(NCCN1CCCCC1)Nc1cccc(NC(=O)NCC[NH+]2CCCCC2)c1 ZINC000005512501 560601258 /nfs/dbraw/zinc/60/12/58/560601258.db2.gz QHEXMYACQRQXAZ-UHFFFAOYSA-N 1 3 416.570 2.901 50 0 HFAAHO COc1ccc(C(OC[C@H](O)CNCCC[NH+](C)C)c2ccc(OC)cc2)cc1 ZINC000006936624 569185055 /nfs/dbraw/zinc/18/50/55/569185055.db2.gz SUGBRHWHFZDEAO-HXUWFJFHSA-N 1 3 402.535 2.712 50 0 HFAAHO C[C@@H](Cc1cccnc1)[NH+]1CCC(N2CCC(C(=O)NCc3ccccn3)CC2)CC1 ZINC000020205097 558346450 /nfs/dbraw/zinc/34/64/50/558346450.db2.gz UKDJOMJHWHCTHT-FQEVSTJZSA-N 1 3 421.589 2.900 50 0 HFAAHO CC[NH+](CC)C[C@H](O)COc1ccc(CNCCc2nc(C)cc(C)n2)cc1OC ZINC000012205306 558352454 /nfs/dbraw/zinc/35/24/54/558352454.db2.gz ZCMLMUJEZOIGAX-FQEVSTJZSA-N 1 3 416.566 2.516 50 0 HFAAHO COc1cc(CN(C)CCn2nc(C)cc2C)ccc1OC[C@@H](O)C[N@H+](C)C(C)C ZINC000012443091 558413007 /nfs/dbraw/zinc/41/30/07/558413007.db2.gz QHLJBHICJYGPKC-NRFANRHFSA-N 1 3 418.582 2.720 50 0 HFAAHO COc1cc(CN(C)CCn2nc(C)cc2C)ccc1OC[C@@H](O)C[N@@H+](C)C(C)C ZINC000012443091 558413008 /nfs/dbraw/zinc/41/30/08/558413008.db2.gz QHLJBHICJYGPKC-NRFANRHFSA-N 1 3 418.582 2.720 50 0 HFAAHO Cc1nccn1CCN(C)Cc1cccc(OC[C@H](O)C[NH+]2CCCCCC2)c1 ZINC000095508160 559083456 /nfs/dbraw/zinc/08/34/56/559083456.db2.gz AEWWZRYAEOKVOC-JOCHJYFZSA-N 1 3 400.567 2.939 50 0 HFAAHO CCN1CCC[C@@H]1CN(CC1CC[NH+](CCOC)CC1)C(=O)c1[nH]c(C)cc1C ZINC000011813835 559260247 /nfs/dbraw/zinc/26/02/47/559260247.db2.gz FZSCIEGFKCUOSD-OAQYLSRUSA-N 1 3 404.599 2.916 50 0 HFAAHO CC(C)[NH+]1CCC(N2CCN(C3CCN(c4ccccc4)CC3)C[C@H]2CCO)CC1 ZINC000104628172 569008979 /nfs/dbraw/zinc/00/89/79/569008979.db2.gz HBFSNTJTUBYXHF-RUZDIDTESA-N 1 3 414.638 2.897 50 0 HFAAHO COCC[N@@H+]1CC[C@H](CNC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)C1 ZINC000670472544 571094359 /nfs/dbraw/zinc/09/43/59/571094359.db2.gz NSHNKXDBBZQQOZ-OAQYLSRUSA-N 1 3 407.558 2.943 50 0 HFAAHO COCC[N@H+]1CC[C@H](CNC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)C1 ZINC000670472544 571094361 /nfs/dbraw/zinc/09/43/61/571094361.db2.gz NSHNKXDBBZQQOZ-OAQYLSRUSA-N 1 3 407.558 2.943 50 0 HFAAHO Cc1cc(C)n(CCC[NH2+]Cc2ccccc2OC[C@@H](O)CN2CCCCC2)n1 ZINC000012754524 558459526 /nfs/dbraw/zinc/45/95/26/558459526.db2.gz ZGXCHTBEYONSIC-QFIPXVFZSA-N 1 3 400.567 2.905 50 0 HFAAHO COc1ccc(OC[C@H](O)CN2CCC(O)CC2)c(C[NH2+]CCCC2CCCC2)c1 ZINC000015072319 558713513 /nfs/dbraw/zinc/71/35/13/558713513.db2.gz QYIZTMWOIQZIGM-JOCHJYFZSA-N 1 3 420.594 2.952 50 0 HFAAHO CC(C)OCCNC(=O)[C@@H]1CCCN(C2CC[NH+](C3Cc4ccccc4C3)CC2)C1 ZINC000091288812 559070852 /nfs/dbraw/zinc/07/08/52/559070852.db2.gz AVQOZGREYHGUHQ-JOCHJYFZSA-N 1 3 413.606 2.871 50 0 HFAAHO O=C(NCCc1ccccc1)C1CCN(C2CC[NH+](CCCn3cccn3)CC2)CC1 ZINC000012596206 558437883 /nfs/dbraw/zinc/43/78/83/558437883.db2.gz FOMFHWDMVSAGLI-UHFFFAOYSA-N 1 3 423.605 2.809 50 0 HFAAHO CN(C)CCOc1cccc(C[NH2+]C[C@H]2C[C@@H](CO)N(C)[C@H]2c2ccccc2F)c1 ZINC000055099370 558872308 /nfs/dbraw/zinc/87/23/08/558872308.db2.gz FZVQXZZWKXPELX-JXALWOEJSA-N 1 3 415.553 2.910 50 0 HFAAHO COCCCN(C)C(=O)[C@H]1CCCN(C2CC[NH+](C3Cc4ccccc4C3)CC2)C1 ZINC000091713657 559073417 /nfs/dbraw/zinc/07/34/17/559073417.db2.gz TUWPJTKBGLWWLR-QFIPXVFZSA-N 1 3 413.606 2.825 50 0 HFAAHO CCC[NH+]1CCC(N2C[C@@H](NCc3ccc(F)cc3F)C[C@H]2C(=O)NCC)CC1 ZINC000020601687 519844376 /nfs/dbraw/zinc/84/43/76/519844376.db2.gz UNCLWMWKBDYKML-RXVVDRJESA-N 1 3 408.537 2.508 50 0 HFAAHO CC[N@@H+]1CCC[C@H]1CNC(=O)CCC1CCN(Cc2cnc(N(C)C)s2)CC1 ZINC000011949426 558302763 /nfs/dbraw/zinc/30/27/63/558302763.db2.gz NHFGJZCBKVARLN-SFHVURJKSA-N 1 3 407.628 2.802 50 0 HFAAHO CC[N@H+]1CCC[C@H]1CNC(=O)CCC1CCN(Cc2cnc(N(C)C)s2)CC1 ZINC000011949426 558302765 /nfs/dbraw/zinc/30/27/65/558302765.db2.gz NHFGJZCBKVARLN-SFHVURJKSA-N 1 3 407.628 2.802 50 0 HFAAHO COc1cc(CN2CCC(CO)CC2)ccc1OC[C@H](O)C[N@H+](C)C1CCCCC1 ZINC000012612528 558438945 /nfs/dbraw/zinc/43/89/45/558438945.db2.gz LLSDZPYPXWJLMF-JOCHJYFZSA-N 1 3 420.594 2.904 50 0 HFAAHO COc1cc(CN2CCC(CO)CC2)ccc1OC[C@H](O)C[N@@H+](C)C1CCCCC1 ZINC000012612528 558438946 /nfs/dbraw/zinc/43/89/46/558438946.db2.gz LLSDZPYPXWJLMF-JOCHJYFZSA-N 1 3 420.594 2.904 50 0 HFAAHO CN1CCN(C[C@H](O)COc2ccc(C[N@H+](C)Cc3cccc(Cl)c3)cc2)CC1 ZINC000019222760 558852374 /nfs/dbraw/zinc/85/23/74/558852374.db2.gz LLZFSLKGSYJBTQ-QFIPXVFZSA-N 1 3 417.981 2.959 50 0 HFAAHO CN1CCN(C[C@H](O)COc2ccc(C[N@@H+](C)Cc3cccc(Cl)c3)cc2)CC1 ZINC000019222760 558852377 /nfs/dbraw/zinc/85/23/77/558852377.db2.gz LLZFSLKGSYJBTQ-QFIPXVFZSA-N 1 3 417.981 2.959 50 0 HFAAHO C[C@H]1CN(C(=O)C2CC[NH+](C3CCN(CCCc4ccccc4)CC3)CC2)CCN1 ZINC000082161736 559041778 /nfs/dbraw/zinc/04/17/78/559041778.db2.gz PJQIGTHEJZZGGI-NRFANRHFSA-N 1 3 412.622 2.616 50 0 HFAAHO C[C@H]1CN(C(=O)C2CCN(C3CC[NH+](CCCc4ccccc4)CC3)CC2)CCN1 ZINC000082161736 559041779 /nfs/dbraw/zinc/04/17/79/559041779.db2.gz PJQIGTHEJZZGGI-NRFANRHFSA-N 1 3 412.622 2.616 50 0 HFAAHO COc1ccc(CN2CCC[C@@H](CCC(=O)N(C)C3CC[NH+](C)CC3)C2)cc1O ZINC000011999648 559270570 /nfs/dbraw/zinc/27/05/70/559270570.db2.gz IEEBVOMNPRWQSE-SFHVURJKSA-N 1 3 403.567 2.946 50 0 HFAAHO CN(C[C@H]1CCC[N@H+](CCc2ccc(Cl)cc2)C1)C(=O)CCN1CCN(C)CC1 ZINC000019836610 558292718 /nfs/dbraw/zinc/29/27/18/558292718.db2.gz PNEGWEVADMJMFM-OAQYLSRUSA-N 1 3 421.029 2.690 50 0 HFAAHO CN(C[C@H]1CCC[N@@H+](CCc2ccc(Cl)cc2)C1)C(=O)CCN1CCN(C)CC1 ZINC000019836610 558292720 /nfs/dbraw/zinc/29/27/20/558292720.db2.gz PNEGWEVADMJMFM-OAQYLSRUSA-N 1 3 421.029 2.690 50 0 HFAAHO CN(C)CCn1cnc2sc3c(c2c1=O)CC[C@@H]([NH2+]Cc1ccc(F)cc1F)C3 ZINC000012039313 558312554 /nfs/dbraw/zinc/31/25/54/558312554.db2.gz LPVAPLPMECWPPN-OAHLLOKOSA-N 1 3 418.513 2.945 50 0 HFAAHO CN(Cc1ccccc1)C[C@@H](O)COc1ccc(C[NH2+]CCCn2cccn2)cc1 ZINC000012836503 558478388 /nfs/dbraw/zinc/47/83/88/558478388.db2.gz FUWTZWIQWOHVOD-HSZRJFAPSA-N 1 3 408.546 2.935 50 0 HFAAHO CCN(CCOC)C(=O)[C@H]1CCCN(C2CC[NH+](C3Cc4ccccc4C3)CC2)C1 ZINC000091602840 559072311 /nfs/dbraw/zinc/07/23/11/559072311.db2.gz AXPBCGOOVYSESQ-QFIPXVFZSA-N 1 3 413.606 2.825 50 0 HFAAHO CCC[NH+]1CCC(N2C[C@@H](NCc3ccc(Cl)cc3)C[C@H]2C(=O)NCC)CC1 ZINC000020780141 568643689 /nfs/dbraw/zinc/64/36/89/568643689.db2.gz QVNYMLLFWPFZEP-FPOVZHCZSA-N 1 3 407.002 2.883 50 0 HFAAHO O=C1CO[C@@H](CNc2ccnc3ccccc32)CN1CC1CC[NH+](CC2CC2)CC1 ZINC000299784030 568875323 /nfs/dbraw/zinc/87/53/23/568875323.db2.gz NYXYFUIVSZVCPV-FQEVSTJZSA-N 1 3 408.546 2.996 50 0 HFAAHO CCn1nc(C(=O)NC)c2c1CC[C@@H](NCC1([NH+]3CCCCC3)CCCCC1)C2 ZINC000032551015 523614113 /nfs/dbraw/zinc/61/41/13/523614113.db2.gz VKUCFFVHCNWXDL-GOSISDBHSA-N 1 3 401.599 2.898 50 0 HFAAHO COCC[N@H+](CC1CCN(Cc2ccccc2OC)CC1)C1CCN(C(C)=O)CC1 ZINC000011662635 558266526 /nfs/dbraw/zinc/26/65/26/558266526.db2.gz FBAQETKTIDDLRG-UHFFFAOYSA-N 1 3 417.594 2.867 50 0 HFAAHO COCC[N@@H+](CC1CCN(Cc2ccccc2OC)CC1)C1CCN(C(C)=O)CC1 ZINC000011662635 558266528 /nfs/dbraw/zinc/26/65/28/558266528.db2.gz FBAQETKTIDDLRG-UHFFFAOYSA-N 1 3 417.594 2.867 50 0 HFAAHO CN1CCC([N@@H+]2CCN(Cc3cccc(OC4CCCC4)c3)C[C@@H]2CCO)CC1 ZINC000019787152 558281686 /nfs/dbraw/zinc/28/16/86/558281686.db2.gz VAZQPDLTSKOCEA-QFIPXVFZSA-N 1 3 401.595 2.971 50 0 HFAAHO CN1CCC([N@H+]2CCN(Cc3cccc(OC4CCCC4)c3)C[C@@H]2CCO)CC1 ZINC000019787152 558281688 /nfs/dbraw/zinc/28/16/88/558281688.db2.gz VAZQPDLTSKOCEA-QFIPXVFZSA-N 1 3 401.595 2.971 50 0 HFAAHO CCN1CCC[C@H]1CN(CC1CC[NH+](CCOC)CC1)C(=O)c1ccc(OC)o1 ZINC000011934583 558298909 /nfs/dbraw/zinc/29/89/09/558298909.db2.gz VHIYSWWWEATYKJ-IBGZPJMESA-N 1 3 407.555 2.573 50 0 HFAAHO COc1cc(CN2CCC(CO)CC2)ccc1OC[C@@H](O)C[N@H+](C)C1CCCCC1 ZINC000012612523 558438974 /nfs/dbraw/zinc/43/89/74/558438974.db2.gz LLSDZPYPXWJLMF-QFIPXVFZSA-N 1 3 420.594 2.904 50 0 HFAAHO COc1cc(CN2CCC(CO)CC2)ccc1OC[C@@H](O)C[N@@H+](C)C1CCCCC1 ZINC000012612523 558438975 /nfs/dbraw/zinc/43/89/75/558438975.db2.gz LLSDZPYPXWJLMF-QFIPXVFZSA-N 1 3 420.594 2.904 50 0 HFAAHO CN(Cc1ccccc1)C[C@@H](O)COc1ccc(C[N@H+](C)CCc2cnn(C)c2)cc1 ZINC000019334184 558869552 /nfs/dbraw/zinc/86/95/52/558869552.db2.gz XZGFAQISEKNZJD-XMMPIXPASA-N 1 3 422.573 2.966 50 0 HFAAHO CN(Cc1ccccc1)C[C@@H](O)COc1ccc(C[N@@H+](C)CCc2cnn(C)c2)cc1 ZINC000019334184 558869553 /nfs/dbraw/zinc/86/95/53/558869553.db2.gz XZGFAQISEKNZJD-XMMPIXPASA-N 1 3 422.573 2.966 50 0 HFAAHO CN1CCN(C(=O)C2CC[NH+](C3CCN(CCCc4ccccc4)CC3)CC2)CC1 ZINC000082162287 559041889 /nfs/dbraw/zinc/04/18/89/559041889.db2.gz KFWHIUKHCFWTFG-UHFFFAOYSA-N 1 3 412.622 2.570 50 0 HFAAHO CN1CCN(C(=O)C2CCN(C3CC[NH+](CCCc4ccccc4)CC3)CC2)CC1 ZINC000082162287 559041891 /nfs/dbraw/zinc/04/18/91/559041891.db2.gz KFWHIUKHCFWTFG-UHFFFAOYSA-N 1 3 412.622 2.570 50 0 HFAAHO COCC(C)(C)NC(=O)[C@@H]1CCCN(C2CC[NH+](C3Cc4ccccc4C3)CC2)C1 ZINC000091382193 559071376 /nfs/dbraw/zinc/07/13/76/559071376.db2.gz DSIDNXFBGJUNJJ-OAQYLSRUSA-N 1 3 413.606 2.871 50 0 HFAAHO COc1ccc(CNCCOc2ccccc2)cc1OC[C@@H](O)C[NH+]1CCCC1 ZINC000011997396 559270327 /nfs/dbraw/zinc/27/03/27/559270327.db2.gz WLZUVVAVWLLSIH-FQEVSTJZSA-N 1 3 400.519 2.699 50 0 HFAAHO O=C(NCCC[NH+]1CCCCC1)c1cccc(N2CCN[C@H](c3ccccc3)C2)n1 ZINC000065256353 569208360 /nfs/dbraw/zinc/20/83/60/569208360.db2.gz SPIIQFWICSRZST-QFIPXVFZSA-N 1 3 407.562 2.838 50 0 HFAAHO COCC[NH+]1CCC(CN(Cc2ccncc2)Cc2ccc(OCCO)cc2)CC1 ZINC000012448147 558415323 /nfs/dbraw/zinc/41/53/23/558415323.db2.gz SYPNJFAABCPHTM-UHFFFAOYSA-N 1 3 413.562 2.813 50 0 HFAAHO O=C(NCC[N@H+]1CCCC[C@@H]1CO)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000670439910 568889663 /nfs/dbraw/zinc/88/96/63/568889663.db2.gz RTGJEPZUNMKERY-XMMPIXPASA-N 1 3 407.558 2.822 50 0 HFAAHO O=C(NCC[N@@H+]1CCCC[C@@H]1CO)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000670439910 568889667 /nfs/dbraw/zinc/88/96/67/568889667.db2.gz RTGJEPZUNMKERY-XMMPIXPASA-N 1 3 407.558 2.822 50 0 HFAAHO O=C(NCCN1CCCC[C@@H]1CO)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000670439910 568889670 /nfs/dbraw/zinc/88/96/70/568889670.db2.gz RTGJEPZUNMKERY-XMMPIXPASA-N 1 3 407.558 2.822 50 0 HFAAHO O=C(NCCN1CCCC[C@@H]1CO)c1ccc(C[N@H+]2CCc3ccccc3C2)cc1 ZINC000670439910 568889672 /nfs/dbraw/zinc/88/96/72/568889672.db2.gz RTGJEPZUNMKERY-XMMPIXPASA-N 1 3 407.558 2.822 50 0 HFAAHO O=C(NCCC[NH+]1CCCCC1)c1ccnc(N2CCN[C@@H](c3ccccc3)C2)c1 ZINC000065256024 569208248 /nfs/dbraw/zinc/20/82/48/569208248.db2.gz DPYSWCJWOBRUMB-JOCHJYFZSA-N 1 3 407.562 2.838 50 0 HFAAHO O=C(NCCC[NH+]1CCCCC1)c1cccc(N2CCN[C@@H](c3ccccc3)C2)n1 ZINC000065256354 569208437 /nfs/dbraw/zinc/20/84/37/569208437.db2.gz SPIIQFWICSRZST-JOCHJYFZSA-N 1 3 407.562 2.838 50 0 HFAAHO COc1ccc(C[NH2+]CCc2cn[nH]c2)cc1OC[C@H](O)CN(C)Cc1ccccc1 ZINC000012701797 558448023 /nfs/dbraw/zinc/44/80/23/558448023.db2.gz RPXMKHMNWZDDIF-JOCHJYFZSA-N 1 3 424.545 2.622 50 0 HFAAHO O=C(NCc1ccon1)[C@@H]1CCCN(C2CC[NH+](C3Cc4ccccc4C3)CC2)C1 ZINC000015073889 558714768 /nfs/dbraw/zinc/71/47/68/558714768.db2.gz ZHLKCROGWOCPGI-HXUWFJFHSA-N 1 3 408.546 2.635 50 0 HFAAHO Cn1cc(CC[NH2+]Cc2cccc(OC[C@H](O)CN3CCc4ccccc4C3)c2)cn1 ZINC000019224578 558852636 /nfs/dbraw/zinc/85/26/36/558852636.db2.gz WBWPETXPBKZMJY-XMMPIXPASA-N 1 3 420.557 2.550 50 0 HFAAHO CCC[C@H](N)C(=O)N1CCC2(CN(CCC[N@H+](C)C3CCCCC3)C(=O)O2)CC1 ZINC000077393220 559003719 /nfs/dbraw/zinc/00/37/19/559003719.db2.gz TUSQDDHXNXWVRD-IBGZPJMESA-N 1 3 408.587 2.582 50 0 HFAAHO CCC[C@H](N)C(=O)N1CCC2(CN(CCC[N@@H+](C)C3CCCCC3)C(=O)O2)CC1 ZINC000077393220 559003721 /nfs/dbraw/zinc/00/37/21/559003721.db2.gz TUSQDDHXNXWVRD-IBGZPJMESA-N 1 3 408.587 2.582 50 0 HFAAHO COC(C)(C)CNC(=O)[C@H]1CCCN(C2CC[NH+](C3Cc4ccccc4C3)CC2)C1 ZINC000091621045 559072446 /nfs/dbraw/zinc/07/24/46/559072446.db2.gz ZDPINOKCHZMYGH-NRFANRHFSA-N 1 3 413.606 2.871 50 0 HFAAHO Cc1nccn1CCN(C)Cc1cccc(OC[C@@H](O)C[NH+]2CCCCCC2)c1 ZINC000095508161 559083493 /nfs/dbraw/zinc/08/34/93/559083493.db2.gz AEWWZRYAEOKVOC-QFIPXVFZSA-N 1 3 400.567 2.939 50 0 HFAAHO COc1ccc(CNCCOc2ccccc2)cc1OC[C@H](O)C[NH+]1CCCC1 ZINC000011997402 559270367 /nfs/dbraw/zinc/27/03/67/559270367.db2.gz WLZUVVAVWLLSIH-HXUWFJFHSA-N 1 3 400.519 2.699 50 0 HFAAHO CCN1C(=O)N(CC[NH+](C)C)C(=O)C12CCN(Cc1ccc(SC)cc1)CC2 ZINC000014535627 558658051 /nfs/dbraw/zinc/65/80/51/558658051.db2.gz QTOPJURTQMCLER-UHFFFAOYSA-N 1 3 404.580 2.589 50 0 HFAAHO CN(C)CCNC(=O)CCC1CC[NH+](C2CCN(Cc3ccccc3)CC2)CC1 ZINC000014953450 558681512 /nfs/dbraw/zinc/68/15/12/558681512.db2.gz PCAOQUNBONLOJK-UHFFFAOYSA-N 1 3 400.611 2.821 50 0 HFAAHO COc1ccc(CN(CCO)Cc2ccccc2)cc1OC[C@H](O)C[N@H+](C)C(C)C ZINC000019146917 558846835 /nfs/dbraw/zinc/84/68/35/558846835.db2.gz FOOWJMHHSASREZ-JOCHJYFZSA-N 1 3 416.562 2.770 50 0 HFAAHO COc1ccc(CN(CCO)Cc2ccccc2)cc1OC[C@H](O)C[N@@H+](C)C(C)C ZINC000019146917 558846837 /nfs/dbraw/zinc/84/68/37/558846837.db2.gz FOOWJMHHSASREZ-JOCHJYFZSA-N 1 3 416.562 2.770 50 0 HFAAHO COCCN(C)CCN1CC2(CC[NH+](Cc3cc(C)c(C)cc3C)CC2)OC1=O ZINC000072430537 558979444 /nfs/dbraw/zinc/97/94/44/558979444.db2.gz HATFFOBASHJNON-UHFFFAOYSA-N 1 3 403.567 2.977 50 0 HFAAHO O=C(NC1(CO)CCCC1)[C@@H]1CCCN(C2CC[NH+](CCc3ccccc3)CC2)C1 ZINC000082121277 559039538 /nfs/dbraw/zinc/03/95/38/559039538.db2.gz NEJJLSHWTZFPTA-JOCHJYFZSA-N 1 3 413.606 2.827 50 0 HFAAHO CCN1CCC[C@H]1CN(CC1CC[NH+](CCOC)CC1)C(=O)c1[nH]c(C)cc1C ZINC000011813838 559260310 /nfs/dbraw/zinc/26/03/10/559260310.db2.gz FZSCIEGFKCUOSD-NRFANRHFSA-N 1 3 404.599 2.916 50 0 HFAAHO COc1ccc(C[NH2+]CCc2cccc(C)n2)cc1OC[C@@H](O)CN1CCCCC1 ZINC000011821900 558285128 /nfs/dbraw/zinc/28/51/28/558285128.db2.gz NAMGRNWVJFIZCH-QFIPXVFZSA-N 1 3 413.562 2.957 50 0 HFAAHO Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCCN(C)C)C[N@@H+](CCc3ccccc3)C2)cn1 ZINC000014539704 558659411 /nfs/dbraw/zinc/65/94/11/558659411.db2.gz YCYQTHQGYUGDDQ-XZOQPEGZSA-N 1 3 424.589 2.627 50 0 HFAAHO Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCCN(C)C)C[N@H+](CCc3ccccc3)C2)cn1 ZINC000014539704 558659413 /nfs/dbraw/zinc/65/94/13/558659413.db2.gz YCYQTHQGYUGDDQ-XZOQPEGZSA-N 1 3 424.589 2.627 50 0 HFAAHO O=C(CN1CCC[C@H]1C1CC[NH+](Cc2ccccc2)CC1)NC(=O)NCc1ccco1 ZINC000057991177 558892678 /nfs/dbraw/zinc/89/26/78/558892678.db2.gz VDNOLBGVTHUUJP-QFIPXVFZSA-N 1 3 424.545 2.982 50 0 HFAAHO CN(C)CCN(C)C(=O)[C@@H]1CCC[N@@H+](C2CCN(c3nc4ccccc4o3)CC2)C1 ZINC000091391000 559071413 /nfs/dbraw/zinc/07/14/13/559071413.db2.gz AVPYROJJJWRXJG-GOSISDBHSA-N 1 3 413.566 2.529 50 0 HFAAHO CN(C)CCN(C)C(=O)[C@@H]1CCC[N@H+](C2CCN(c3nc4ccccc4o3)CC2)C1 ZINC000091391000 559071415 /nfs/dbraw/zinc/07/14/15/559071415.db2.gz AVPYROJJJWRXJG-GOSISDBHSA-N 1 3 413.566 2.529 50 0 HFAAHO COc1ccc(N2C(=O)C[C@@H](NCC3CC[NH+](Cc4cccs4)CC3)C2=O)cc1 ZINC000004784519 557597698 /nfs/dbraw/zinc/59/76/98/557597698.db2.gz VOUALPXYIVKCMY-HXUWFJFHSA-N 1 3 413.543 2.890 50 0 HFAAHO COc1ccc(C[NH2+]CC(C)(C)CO)cc1OC[C@@H](O)CN(C)Cc1ccccc1 ZINC000011879587 558294332 /nfs/dbraw/zinc/29/43/32/558294332.db2.gz SXBGUTOUCKLHNR-NRFANRHFSA-N 1 3 416.562 2.675 50 0 HFAAHO COc1ccccc1CN1CCC[C@H](CN(CC[NH+](C)C)C(=O)c2cc(C)on2)C1 ZINC000012073734 558318689 /nfs/dbraw/zinc/31/86/89/558318689.db2.gz UWQIVFMGGIMAMT-IBGZPJMESA-N 1 3 414.550 2.908 50 0 HFAAHO OCC[C@@H]1C[N@@H+](C2CCN(Cc3ccccn3)CC2)CCN1Cc1cccs1 ZINC000020204679 558346620 /nfs/dbraw/zinc/34/66/20/558346620.db2.gz YUVWROUGOGHZCQ-OAQYLSRUSA-N 1 3 400.592 2.676 50 0 HFAAHO OCC[C@@H]1C[N@H+](C2CCN(Cc3ccccn3)CC2)CCN1Cc1cccs1 ZINC000020204679 558346621 /nfs/dbraw/zinc/34/66/21/558346621.db2.gz YUVWROUGOGHZCQ-OAQYLSRUSA-N 1 3 400.592 2.676 50 0 HFAAHO COc1ccc(N2C(=O)C[C@H](NCC3CC[NH+](Cc4cccs4)CC3)C2=O)cc1 ZINC000020248951 558351922 /nfs/dbraw/zinc/35/19/22/558351922.db2.gz VOUALPXYIVKCMY-FQEVSTJZSA-N 1 3 413.543 2.890 50 0 HFAAHO CC[NH+](CC)C[C@@H](O)COc1ccc(CNCCc2nc(C)cc(C)n2)cc1OC ZINC000012205300 558352440 /nfs/dbraw/zinc/35/24/40/558352440.db2.gz ZCMLMUJEZOIGAX-HXUWFJFHSA-N 1 3 416.566 2.516 50 0 HFAAHO COCC1CCN(Cc2ccc(OC)c(OC[C@@H](O)C[NH+]3CCCCC3)c2)CC1 ZINC000012456157 558417363 /nfs/dbraw/zinc/41/73/63/558417363.db2.gz NXJGUIAOAOIOBU-NRFANRHFSA-N 1 3 406.567 2.779 50 0 HFAAHO CN1CCN(C[C@H](O)COc2ccc(C[NH2+]Cc3cccc(Cl)c3)cc2)CC1 ZINC000023374915 558554581 /nfs/dbraw/zinc/55/45/81/558554581.db2.gz SFERWGNCWISTDO-NRFANRHFSA-N 1 3 403.954 2.617 50 0 HFAAHO CC(C)CCN1C(=O)N(CC[NH+](C)C)C(=O)C12CCN(Cc1cccc(O)c1)CC2 ZINC000014747333 558669546 /nfs/dbraw/zinc/66/95/46/558669546.db2.gz QIHFUBPULVJNNL-UHFFFAOYSA-N 1 3 416.566 2.599 50 0 HFAAHO CC[N@@H+]1CCC[C@H]1CNC(=O)CCC1CCN(Cc2cccn2-c2ncccn2)CC1 ZINC000012582842 558433079 /nfs/dbraw/zinc/43/30/79/558433079.db2.gz HTHQTTGSZQJNSC-NRFANRHFSA-N 1 3 424.593 2.860 50 0 HFAAHO CC[N@H+]1CCC[C@H]1CNC(=O)CCC1CCN(Cc2cccn2-c2ncccn2)CC1 ZINC000012582842 558433081 /nfs/dbraw/zinc/43/30/81/558433081.db2.gz HTHQTTGSZQJNSC-NRFANRHFSA-N 1 3 424.593 2.860 50 0 HFAAHO COC(=O)CCCC(=O)N(CC[NH+](C)C)C[C@H]1CCCN(Cc2ccccc2F)C1 ZINC000012746095 558458194 /nfs/dbraw/zinc/45/81/94/558458194.db2.gz JKSURTGOKNTPAJ-IBGZPJMESA-N 1 3 421.557 2.771 50 0 HFAAHO COC[C@H](C)NC(=O)C1CCN(C2CC[NH+](CCCc3ccccc3)CC2)CC1 ZINC000019301102 558866507 /nfs/dbraw/zinc/86/65/07/558866507.db2.gz WSGKKUPPECNCDT-FQEVSTJZSA-N 1 3 401.595 2.947 50 0 HFAAHO O=C(CN1CCC[C@@H]1C1CC[NH+](Cc2ccccc2)CC1)NC(=O)NCc1ccco1 ZINC000057991179 558892586 /nfs/dbraw/zinc/89/25/86/558892586.db2.gz VDNOLBGVTHUUJP-JOCHJYFZSA-N 1 3 424.545 2.982 50 0 HFAAHO O=C(NC[C@H]1CCOC1)C1CCN(C2CC[NH+](CCCc3ccccc3)CC2)CC1 ZINC000082097110 559037582 /nfs/dbraw/zinc/03/75/82/559037582.db2.gz YYSZIMQGMPJISN-JOCHJYFZSA-N 1 3 413.606 2.948 50 0 HFAAHO COC[C@@]12CC[C@@H]([NH+]3CCOCC3)C[C@H]1CCN(Cc1cnc(C(C)C)nc1)C2 ZINC000095364028 559080050 /nfs/dbraw/zinc/08/00/50/559080050.db2.gz ULBDUQQMTBHWPA-XPNTWCBSSA-N 1 3 402.583 2.939 50 0 HFAAHO CC[NH+]1CCC(N[C@@H]2C[C@@H](C(=O)NC(C)C)N(Cc3ccc(Cl)cc3)C2)CC1 ZINC000019744834 558265549 /nfs/dbraw/zinc/26/55/49/558265549.db2.gz BBWLWMXHQKDJQW-RTWAWAEBSA-N 1 3 407.002 2.881 50 0 HFAAHO COCCOC1CCN(Cc2ccccc2OC[C@H](O)C[NH+]2CCCCC2)CC1 ZINC000011767992 558274082 /nfs/dbraw/zinc/27/40/82/558274082.db2.gz JNSKKBPUOWXAGU-OAQYLSRUSA-N 1 3 406.567 2.540 50 0 HFAAHO CCC[N@@H+](Cc1cc(OC)ccc1OC[C@H](O)CN1CCC(O)CC1)CC1CC1 ZINC000011842103 558287451 /nfs/dbraw/zinc/28/74/51/558287451.db2.gz ZLJVLUGZSLBOQG-OAQYLSRUSA-N 1 3 406.567 2.514 50 0 HFAAHO CCC[N@H+](Cc1cc(OC)ccc1OC[C@H](O)CN1CCC(O)CC1)CC1CC1 ZINC000011842103 558287453 /nfs/dbraw/zinc/28/74/53/558287453.db2.gz ZLJVLUGZSLBOQG-OAQYLSRUSA-N 1 3 406.567 2.514 50 0 HFAAHO CC(C)[NH+]1CCC(N2CCN(C3CCN(c4ccccc4)CC3)C[C@@H]2CCO)CC1 ZINC000020449917 558365101 /nfs/dbraw/zinc/36/51/01/558365101.db2.gz HBFSNTJTUBYXHF-VWLOTQADSA-N 1 3 414.638 2.897 50 0 HFAAHO COc1ccc(OC[C@H](O)CN2CCC(O)CC2)c(C[N@H+](C)C2CCCCC2)c1 ZINC000012455586 558417095 /nfs/dbraw/zinc/41/70/95/558417095.db2.gz RTEWLXLGZFCDIX-OAQYLSRUSA-N 1 3 406.567 2.656 50 0 HFAAHO COc1ccc(OC[C@H](O)CN2CCC(O)CC2)c(C[N@@H+](C)C2CCCCC2)c1 ZINC000012455586 558417096 /nfs/dbraw/zinc/41/70/96/558417096.db2.gz RTEWLXLGZFCDIX-OAQYLSRUSA-N 1 3 406.567 2.656 50 0 HFAAHO CCN1CCN(C[C@@H](O)COc2cccc(C[N@H+](C)Cc3ccc(F)cc3)c2)CC1 ZINC000022852924 558517215 /nfs/dbraw/zinc/51/72/15/558517215.db2.gz WKGLPHKYIXGYTP-HSZRJFAPSA-N 1 3 415.553 2.835 50 0 HFAAHO CCN1CCN(C[C@@H](O)COc2cccc(C[N@@H+](C)Cc3ccc(F)cc3)c2)CC1 ZINC000022852924 558517217 /nfs/dbraw/zinc/51/72/17/558517217.db2.gz WKGLPHKYIXGYTP-HSZRJFAPSA-N 1 3 415.553 2.835 50 0 HFAAHO CCN1CCN(C[C@H](O)COc2cccc(C[N@H+](C)Cc3ccc(F)cc3)c2)CC1 ZINC000022852923 558517318 /nfs/dbraw/zinc/51/73/18/558517318.db2.gz WKGLPHKYIXGYTP-QHCPKHFHSA-N 1 3 415.553 2.835 50 0 HFAAHO CCN1CCN(C[C@H](O)COc2cccc(C[N@@H+](C)Cc3ccc(F)cc3)c2)CC1 ZINC000022852923 558517319 /nfs/dbraw/zinc/51/73/19/558517319.db2.gz WKGLPHKYIXGYTP-QHCPKHFHSA-N 1 3 415.553 2.835 50 0 HFAAHO CN1CCN(C[C@@H](O)COc2ccc(C[NH2+]Cc3cccc(Cl)c3)cc2)CC1 ZINC000023374913 558554614 /nfs/dbraw/zinc/55/46/14/558554614.db2.gz SFERWGNCWISTDO-OAQYLSRUSA-N 1 3 403.954 2.617 50 0 HFAAHO COc1cc(CNCC(C)(C)CO)ccc1OC[C@H](O)C[N@H+](C)C1CCCCC1 ZINC000014981262 558691521 /nfs/dbraw/zinc/69/15/21/558691521.db2.gz CHGHRFINSZUERU-HXUWFJFHSA-N 1 3 408.583 2.808 50 0 HFAAHO COc1cc(CNCC(C)(C)CO)ccc1OC[C@H](O)C[N@@H+](C)C1CCCCC1 ZINC000014981262 558691522 /nfs/dbraw/zinc/69/15/22/558691522.db2.gz CHGHRFINSZUERU-HXUWFJFHSA-N 1 3 408.583 2.808 50 0 HFAAHO C[C@@H]1CNCCN1C(=O)C1CC[NH+](C2CCN(CCCc3ccccc3)CC2)CC1 ZINC000082138455 559040438 /nfs/dbraw/zinc/04/04/38/559040438.db2.gz IHBAGSDSMDGQAK-OAQYLSRUSA-N 1 3 412.622 2.616 50 0 HFAAHO C[C@@H]1CNCCN1C(=O)C1CCN(C2CC[NH+](CCCc3ccccc3)CC2)CC1 ZINC000082138455 559040439 /nfs/dbraw/zinc/04/04/39/559040439.db2.gz IHBAGSDSMDGQAK-OAQYLSRUSA-N 1 3 412.622 2.616 50 0 HFAAHO O=C(NCC[N@H+]1CCCC[C@H]1CO)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000670439907 568889822 /nfs/dbraw/zinc/88/98/22/568889822.db2.gz RTGJEPZUNMKERY-DEOSSOPVSA-N 1 3 407.558 2.822 50 0 HFAAHO O=C(NCC[N@@H+]1CCCC[C@H]1CO)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000670439907 568889824 /nfs/dbraw/zinc/88/98/24/568889824.db2.gz RTGJEPZUNMKERY-DEOSSOPVSA-N 1 3 407.558 2.822 50 0 HFAAHO O=C(NCCN1CCCC[C@H]1CO)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000670439907 568889826 /nfs/dbraw/zinc/88/98/26/568889826.db2.gz RTGJEPZUNMKERY-DEOSSOPVSA-N 1 3 407.558 2.822 50 0 HFAAHO O=C(NCCN1CCCC[C@H]1CO)c1ccc(C[N@H+]2CCc3ccccc3C2)cc1 ZINC000670439907 568889827 /nfs/dbraw/zinc/88/98/27/568889827.db2.gz RTGJEPZUNMKERY-DEOSSOPVSA-N 1 3 407.558 2.822 50 0 HFAAHO CN1CCC([N@@H+]2CCN(Cc3cccc(OC4CCCC4)c3)C[C@H]2CCO)CC1 ZINC000104456992 569008674 /nfs/dbraw/zinc/00/86/74/569008674.db2.gz VAZQPDLTSKOCEA-JOCHJYFZSA-N 1 3 401.595 2.971 50 0 HFAAHO CN1CCC([N@H+]2CCN(Cc3cccc(OC4CCCC4)c3)C[C@H]2CCO)CC1 ZINC000104456992 569008675 /nfs/dbraw/zinc/00/86/75/569008675.db2.gz VAZQPDLTSKOCEA-JOCHJYFZSA-N 1 3 401.595 2.971 50 0 HFAAHO C[NH+]1CCC(N2CCC(Oc3ccc(C(=O)NCc4ccccn4)cc3)CC2)CC1 ZINC000020110008 558335240 /nfs/dbraw/zinc/33/52/40/558335240.db2.gz KBGBESKGZMDXHX-UHFFFAOYSA-N 1 3 408.546 2.949 50 0 HFAAHO O[C@H](COc1cccc(C[NH2+]CCc2ccccc2Cl)c1)CN1CCC(O)CC1 ZINC000012755831 558460058 /nfs/dbraw/zinc/46/00/58/558460058.db2.gz SYPRRHHHWFRMET-NRFANRHFSA-N 1 3 418.965 2.869 50 0 HFAAHO CCC[NH+]1CCC(N2C[C@H](NCc3ccc(F)c(F)c3)C[C@H]2C(=O)NCC)CC1 ZINC000023358761 559173154 /nfs/dbraw/zinc/17/31/54/559173154.db2.gz LUSYZJAOMNAGQN-UTKZUKDTSA-N 1 3 408.537 2.508 50 0 HFAAHO C[NH+](C)CCN(C[C@H]1CCCN(Cc2ccccc2F)C1)C(=O)CN1CCCCC1 ZINC000012835640 558478167 /nfs/dbraw/zinc/47/81/67/558478167.db2.gz SZJQMWLWHKNGBO-NRFANRHFSA-N 1 3 418.601 2.914 50 0 HFAAHO CC(C)CCN1C(=O)N(CCN(C)C)C(=O)C12CC[NH+](C1CCSCC1)CC2 ZINC000014748185 558670064 /nfs/dbraw/zinc/67/00/64/558670064.db2.gz CADYPQOPMUNKGW-UHFFFAOYSA-N 1 3 410.628 2.589 50 0 HFAAHO CN1CCC(N2CCC([N@@H+]3CCC[C@H](C(=O)NCCc4ccccc4)C3)CC2)CC1 ZINC000082134504 559040012 /nfs/dbraw/zinc/04/00/12/559040012.db2.gz DBVDSWFFNGOBHA-QFIPXVFZSA-N 1 3 412.622 2.616 50 0 HFAAHO CN1CCC(N2CCC([N@H+]3CCC[C@H](C(=O)NCCc4ccccc4)C3)CC2)CC1 ZINC000082134504 559040013 /nfs/dbraw/zinc/04/00/13/559040013.db2.gz DBVDSWFFNGOBHA-QFIPXVFZSA-N 1 3 412.622 2.616 50 0 HFAAHO Cc1cc(CNC(=O)[C@@H]2CCCN(C3CC[NH+](C4Cc5ccccc5C4)CC3)C2)on1 ZINC000091690019 559072952 /nfs/dbraw/zinc/07/29/52/559072952.db2.gz VKXPEKDDCPOGMI-OAQYLSRUSA-N 1 3 422.573 2.943 50 0 HFAAHO COc1ccc(OC[C@H](O)CN(C)C)c(CNCC2([NH+]3CCCCC3)CCCC2)c1 ZINC000032516111 524969723 /nfs/dbraw/zinc/96/97/23/524969723.db2.gz BATMBJSGKJQTPP-OAQYLSRUSA-N 1 3 419.610 2.885 50 0 HFAAHO O=C([C@@H]1CCCN(C2CC[NH+](C3Cc4ccccc4C3)CC2)C1)N1CCCOCC1 ZINC000091663470 559072860 /nfs/dbraw/zinc/07/28/60/559072860.db2.gz GRROLAWQPDYBIY-JOCHJYFZSA-N 1 3 411.590 2.579 50 0 HFAAHO CN(C)CCNC(=O)CCC1CC[NH+](C2CCN(c3ccccc3F)CC2)CC1 ZINC000011933084 132352345 /nfs/dbraw/zinc/35/23/45/132352345.db2.gz IORWQLWOPVQITH-UHFFFAOYSA-N 1 3 404.574 2.965 50 0 HFAAHO COc1ccc(C[NH2+]CCc2c(C)n[nH]c2C)cc1OC[C@H](O)CN1CCCCC1 ZINC000012589587 558435328 /nfs/dbraw/zinc/43/53/28/558435328.db2.gz RTCVBPAWQDQPCZ-HXUWFJFHSA-N 1 3 416.566 2.593 50 0 HFAAHO COC(=O)CCCC(=O)N(CC[NH+](C)C)C[C@@H]1CCCN(Cc2ccccc2F)C1 ZINC000012746092 558458023 /nfs/dbraw/zinc/45/80/23/558458023.db2.gz JKSURTGOKNTPAJ-LJQANCHMSA-N 1 3 421.557 2.771 50 0 HFAAHO Cn1cc(CC[NH2+]Cc2cccc(OC[C@@H](O)CN3CCc4ccccc4C3)c2)cn1 ZINC000019224574 558852333 /nfs/dbraw/zinc/85/23/33/558852333.db2.gz WBWPETXPBKZMJY-DEOSSOPVSA-N 1 3 420.557 2.550 50 0 HFAAHO Cc1ccccc1CN1CCC([NH+]2CCC(C(=O)NCCN3CCCC3)CC2)CC1 ZINC000019225402 558852552 /nfs/dbraw/zinc/85/25/52/558852552.db2.gz PNSOUNOYXNUHMA-UHFFFAOYSA-N 1 3 412.622 2.883 50 0 HFAAHO C[C@@H]1CN(C(=O)C2CC[NH+](C3CCN(CCCc4ccccc4)CC3)CC2)CCN1 ZINC000082161734 559041771 /nfs/dbraw/zinc/04/17/71/559041771.db2.gz PJQIGTHEJZZGGI-OAQYLSRUSA-N 1 3 412.622 2.616 50 0 HFAAHO C[C@@H]1CN(C(=O)C2CCN(C3CC[NH+](CCCc4ccccc4)CC3)CC2)CCN1 ZINC000082161734 559041772 /nfs/dbraw/zinc/04/17/72/559041772.db2.gz PJQIGTHEJZZGGI-OAQYLSRUSA-N 1 3 412.622 2.616 50 0 HFAAHO O[C@H](COc1cccc(C[NH2+]CCN2CCCC2)c1)CN1CCc2ccccc2C1 ZINC000020779383 568643812 /nfs/dbraw/zinc/64/38/12/568643812.db2.gz IGAKWZHHHRCZGA-DEOSSOPVSA-N 1 3 409.574 2.670 50 0 HFAAHO OCC[C@H]1C[N@@H+](C2CCN(Cc3ccccn3)CC2)CCN1Cc1cccs1 ZINC000020204681 558346528 /nfs/dbraw/zinc/34/65/28/558346528.db2.gz YUVWROUGOGHZCQ-NRFANRHFSA-N 1 3 400.592 2.676 50 0 HFAAHO OCC[C@H]1C[N@H+](C2CCN(Cc3ccccn3)CC2)CCN1Cc1cccs1 ZINC000020204681 558346530 /nfs/dbraw/zinc/34/65/30/558346530.db2.gz YUVWROUGOGHZCQ-NRFANRHFSA-N 1 3 400.592 2.676 50 0 HFAAHO CCN(CCOC)C(=O)[C@@H]1CCCN(C2CC[NH+](C3Cc4ccccc4C3)CC2)C1 ZINC000091602838 559072318 /nfs/dbraw/zinc/07/23/18/559072318.db2.gz AXPBCGOOVYSESQ-JOCHJYFZSA-N 1 3 413.606 2.825 50 0 HFAAHO O[C@H](COc1cccc(C[NH2+]CCCn2cccn2)c1)CN1CCc2ccccc2C1 ZINC000011817785 559260453 /nfs/dbraw/zinc/26/04/53/559260453.db2.gz MZCLLPOTHSHWHF-DEOSSOPVSA-N 1 3 420.557 2.861 50 0 HFAAHO COc1ccc(C(OC[C@@H](O)CNCCC[NH+](C)C)c2ccc(OC)cc2)cc1 ZINC000006936621 569185116 /nfs/dbraw/zinc/18/51/16/569185116.db2.gz SUGBRHWHFZDEAO-FQEVSTJZSA-N 1 3 402.535 2.712 50 0 HFAAHO O=C(NCCC[NH+]1CCCCC1)c1ccnc(N2CCN[C@H](c3ccccc3)C2)c1 ZINC000065256023 569208260 /nfs/dbraw/zinc/20/82/60/569208260.db2.gz DPYSWCJWOBRUMB-QFIPXVFZSA-N 1 3 407.562 2.838 50 0 HFAAHO CCN1CCC[C@@H]1CN(CC1CC[NH+](CCOC)CC1)C(=O)c1ccc(OC)o1 ZINC000011934582 558298887 /nfs/dbraw/zinc/29/88/87/558298887.db2.gz VHIYSWWWEATYKJ-LJQANCHMSA-N 1 3 407.555 2.573 50 0 HFAAHO CC[C@@H](O)CNC(=O)C1CCN(C2CC[NH+](CCCc3ccccc3)CC2)CC1 ZINC000020455040 558369012 /nfs/dbraw/zinc/36/90/12/558369012.db2.gz RQYCPCUKSQOWCE-HSZRJFAPSA-N 1 3 401.595 2.683 50 0 HFAAHO CN(C)CCn1cnc2sc3c(c2c1=O)CC[C@@H]([NH2+]Cc1ccc(F)c(F)c1)C3 ZINC000014984227 558692724 /nfs/dbraw/zinc/69/27/24/558692724.db2.gz YGOUTYSJCFOSJR-CQSZACIVSA-N 1 3 418.513 2.945 50 0 HFAAHO O=C(NCc1ccon1)[C@H]1CCCN(C2CC[NH+](C3Cc4ccccc4C3)CC2)C1 ZINC000015073890 558714753 /nfs/dbraw/zinc/71/47/53/558714753.db2.gz ZHLKCROGWOCPGI-FQEVSTJZSA-N 1 3 408.546 2.635 50 0 HFAAHO CCN1CCN(CCN2CC3(CC[NH+](C/C=C/c4ccccc4)CC3)OC2=O)CC1 ZINC000072411568 558977821 /nfs/dbraw/zinc/97/78/21/558977821.db2.gz BDYQFVUIDXFVBC-RMKNXTFCSA-N 1 3 412.578 2.624 50 0 HFAAHO O[C@@H](COc1cccc(C[NH2+]CCCn2cccn2)c1)CN1CCc2ccccc2C1 ZINC000011817784 559260447 /nfs/dbraw/zinc/26/04/47/559260447.db2.gz MZCLLPOTHSHWHF-XMMPIXPASA-N 1 3 420.557 2.861 50 0 HFAAHO COc1ccc(CN2CCC[C@H](CCC(=O)N(C)C3CC[NH+](C)CC3)C2)cc1O ZINC000011999651 559270554 /nfs/dbraw/zinc/27/05/54/559270554.db2.gz IEEBVOMNPRWQSE-GOSISDBHSA-N 1 3 403.567 2.946 50 0 HFAAHO COCCCNC(=O)C1CCN(C2CC[NH+](CCCc3ccccc3)CC2)CC1 ZINC000011818351 558281544 /nfs/dbraw/zinc/28/15/44/558281544.db2.gz CJVZLKKIWBTLHP-UHFFFAOYSA-N 1 3 401.595 2.948 50 0 HFAAHO C[C@H](Cc1cccnc1)[NH+]1CCC(N2CCC(C(=O)NCc3ccccn3)CC2)CC1 ZINC000020205100 558346358 /nfs/dbraw/zinc/34/63/58/558346358.db2.gz UKDJOMJHWHCTHT-HXUWFJFHSA-N 1 3 421.589 2.900 50 0 HFAAHO C[NH+](C)CCn1ccc(NC(=O)Nc2ccc(CCN3CCSCC3)cc2)n1 ZINC000097164690 558998520 /nfs/dbraw/zinc/99/85/20/558998520.db2.gz LGBMHYRJNAXULX-UHFFFAOYSA-N 1 3 402.568 2.680 50 0 HFAAHO COc1ccc(OC2CC[NH+](C3CCCC3)CC2)c(C(=O)N2CCCNCC2)c1 ZINC000095521774 559085484 /nfs/dbraw/zinc/08/54/84/559085484.db2.gz BQMPXXBXJJKTPZ-UHFFFAOYSA-N 1 3 401.551 2.917 50 0 HFAAHO COCCOC1CCN(Cc2cccc(OC[C@H](O)C[NH+]3CCCCCC3)c2)CC1 ZINC000012590834 568868465 /nfs/dbraw/zinc/86/84/65/568868465.db2.gz ZRVMFWDZGDTJSK-JOCHJYFZSA-N 1 3 420.594 2.930 50 0 HFAAHO CN(Cc1ccccc1)C[C@H](O)COc1ccc(C[N@H+](C)CCc2cnn(C)c2)cc1 ZINC000019334179 558869450 /nfs/dbraw/zinc/86/94/50/558869450.db2.gz XZGFAQISEKNZJD-DEOSSOPVSA-N 1 3 422.573 2.966 50 0 HFAAHO CN(Cc1ccccc1)C[C@H](O)COc1ccc(C[N@@H+](C)CCc2cnn(C)c2)cc1 ZINC000019334179 558869452 /nfs/dbraw/zinc/86/94/52/558869452.db2.gz XZGFAQISEKNZJD-DEOSSOPVSA-N 1 3 422.573 2.966 50 0 HFAAHO CC[NH+](CC)CCCNC(=O)C1=C(C)C(=O)OC12CCN(Cc1ccccc1)CC2 ZINC000020531700 568627311 /nfs/dbraw/zinc/62/73/11/568627311.db2.gz KDSADQUZULGMOH-UHFFFAOYSA-N 1 3 413.562 2.743 50 0 biogenic HFAAHO C[NH+](C)CCN(C[C@@H]1CCCN(Cc2ccccc2F)C1)C(=O)CN1CCCCC1 ZINC000012835638 558478106 /nfs/dbraw/zinc/47/81/06/558478106.db2.gz SZJQMWLWHKNGBO-OAQYLSRUSA-N 1 3 418.601 2.914 50 0 HFAAHO COc1cc(CNCC(C)(C)CO)ccc1OC[C@@H](O)C[N@H+](C)C1CCCCC1 ZINC000014981260 558691757 /nfs/dbraw/zinc/69/17/57/558691757.db2.gz CHGHRFINSZUERU-FQEVSTJZSA-N 1 3 408.583 2.808 50 0 HFAAHO COc1cc(CNCC(C)(C)CO)ccc1OC[C@@H](O)C[N@@H+](C)C1CCCCC1 ZINC000014981260 558691759 /nfs/dbraw/zinc/69/17/59/558691759.db2.gz CHGHRFINSZUERU-FQEVSTJZSA-N 1 3 408.583 2.808 50 0 HFAAHO CCN1CCN(CCCN2CC3(CC[NH+](Cc4cccc(C)c4)CC3)OC2=O)CC1 ZINC000072407444 558977140 /nfs/dbraw/zinc/97/71/40/558977140.db2.gz BAIFWOVNNNMUEW-UHFFFAOYSA-N 1 3 414.594 2.809 50 0 HFAAHO CCN1CCC2(CC1)OC(=O)C(C)=C2C(=O)NCCC[N@H+](CC)Cc1ccccc1 ZINC000020531748 568627673 /nfs/dbraw/zinc/62/76/73/568627673.db2.gz AKGPOEPNMAGERE-UHFFFAOYSA-N 1 3 413.562 2.743 50 0 biogenic HFAAHO CCN1CCC2(CC1)OC(=O)C(C)=C2C(=O)NCCC[N@@H+](CC)Cc1ccccc1 ZINC000020531748 568627675 /nfs/dbraw/zinc/62/76/75/568627675.db2.gz AKGPOEPNMAGERE-UHFFFAOYSA-N 1 3 413.562 2.743 50 0 biogenic HFAAHO C[NH+](C)CCN(C[C@H]1CCCN(Cc2ccccc2F)C1)C(=O)C1CCOCC1 ZINC000011874630 558292284 /nfs/dbraw/zinc/29/22/84/558292284.db2.gz WXPFLWQTBYSCLW-IBGZPJMESA-N 1 3 405.558 2.855 50 0 HFAAHO CN1CCN(CCC(=O)N2CC[C@]3(C2)CCC[N@H+](CCC2CCCCC2)C3)CC1 ZINC000020201702 558346088 /nfs/dbraw/zinc/34/60/88/558346088.db2.gz QJJIOAMLTLQHFU-XMMPIXPASA-N 1 3 404.643 2.909 50 0 HFAAHO CN1CCN(CCC(=O)N2CC[C@]3(C2)CCC[N@@H+](CCC2CCCCC2)C3)CC1 ZINC000020201702 558346090 /nfs/dbraw/zinc/34/60/90/558346090.db2.gz QJJIOAMLTLQHFU-XMMPIXPASA-N 1 3 404.643 2.909 50 0 HFAAHO COc1ccc(C[NH2+]CCn2ccnc2)cc1OC[C@H](O)CN(C)Cc1ccccc1 ZINC000012317210 558380365 /nfs/dbraw/zinc/38/03/65/558380365.db2.gz TUUZZQNHQLOXQX-JOCHJYFZSA-N 1 3 424.545 2.553 50 0 HFAAHO COCC1CCN(Cc2ccc(OC)c(OC[C@H](O)C[NH+]3CCCCC3)c2)CC1 ZINC000012456159 558417355 /nfs/dbraw/zinc/41/73/55/558417355.db2.gz NXJGUIAOAOIOBU-OAQYLSRUSA-N 1 3 406.567 2.779 50 0 HFAAHO CC[N@@H+]1CCC[C@@H]1CNC(=O)CCC1CCN(Cc2cccn2-c2ncccn2)CC1 ZINC000012582838 558433128 /nfs/dbraw/zinc/43/31/28/558433128.db2.gz HTHQTTGSZQJNSC-OAQYLSRUSA-N 1 3 424.593 2.860 50 0 HFAAHO CC[N@H+]1CCC[C@@H]1CNC(=O)CCC1CCN(Cc2cccn2-c2ncccn2)CC1 ZINC000012582838 558433130 /nfs/dbraw/zinc/43/31/30/558433130.db2.gz HTHQTTGSZQJNSC-OAQYLSRUSA-N 1 3 424.593 2.860 50 0 HFAAHO COc1ccc(C[NH2+]CCc2cn[nH]c2)cc1OC[C@@H](O)CN(C)Cc1ccccc1 ZINC000012701784 558447910 /nfs/dbraw/zinc/44/79/10/558447910.db2.gz RPXMKHMNWZDDIF-QFIPXVFZSA-N 1 3 424.545 2.622 50 0 HFAAHO COc1ccc(OC[C@@H](O)CN2CCC(O)CC2)c(C[NH2+]CCCC2CCCC2)c1 ZINC000015072317 558713510 /nfs/dbraw/zinc/71/35/10/558713510.db2.gz QYIZTMWOIQZIGM-QFIPXVFZSA-N 1 3 420.594 2.952 50 0 HFAAHO CN1CCC(N2CCC([N@@H+]3CCC[C@@H](C(=O)NCCc4ccccc4)C3)CC2)CC1 ZINC000082134507 559039983 /nfs/dbraw/zinc/03/99/83/559039983.db2.gz DBVDSWFFNGOBHA-JOCHJYFZSA-N 1 3 412.622 2.616 50 0 HFAAHO CN1CCC(N2CCC([N@H+]3CCC[C@@H](C(=O)NCCc4ccccc4)C3)CC2)CC1 ZINC000082134507 559039984 /nfs/dbraw/zinc/03/99/84/559039984.db2.gz DBVDSWFFNGOBHA-JOCHJYFZSA-N 1 3 412.622 2.616 50 0 HFAAHO COCC[N@@H+]1CC[C@@H](CNC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)C1 ZINC000670472543 571094511 /nfs/dbraw/zinc/09/45/11/571094511.db2.gz NSHNKXDBBZQQOZ-NRFANRHFSA-N 1 3 407.558 2.943 50 0 HFAAHO COCC[N@H+]1CC[C@@H](CNC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)C1 ZINC000670472543 571094514 /nfs/dbraw/zinc/09/45/14/571094514.db2.gz NSHNKXDBBZQQOZ-NRFANRHFSA-N 1 3 407.558 2.943 50 0 HFAAHO CN(C[C@@H]1CCC[N@H+](CCc2ccc(Cl)cc2)C1)C(=O)CCN1CCN(C)CC1 ZINC000019836608 558292841 /nfs/dbraw/zinc/29/28/41/558292841.db2.gz PNEGWEVADMJMFM-NRFANRHFSA-N 1 3 421.029 2.690 50 0 HFAAHO CN(C[C@@H]1CCC[N@@H+](CCc2ccc(Cl)cc2)C1)C(=O)CCN1CCN(C)CC1 ZINC000019836608 558292845 /nfs/dbraw/zinc/29/28/45/558292845.db2.gz PNEGWEVADMJMFM-NRFANRHFSA-N 1 3 421.029 2.690 50 0 HFAAHO COc1ccc(C[NH2+]CC(C)(C)CO)cc1OC[C@H](O)CN(C)Cc1ccccc1 ZINC000011879588 558294243 /nfs/dbraw/zinc/29/42/43/558294243.db2.gz SXBGUTOUCKLHNR-OAQYLSRUSA-N 1 3 416.562 2.675 50 0 HFAAHO COc1ccc(C[NH2+]CCn2ccnc2)cc1OC[C@@H](O)CN(C)Cc1ccccc1 ZINC000012317209 558380423 /nfs/dbraw/zinc/38/04/23/558380423.db2.gz TUUZZQNHQLOXQX-QFIPXVFZSA-N 1 3 424.545 2.553 50 0 HFAAHO Cc1cc(C)n(CCC[NH2+]Cc2ccccc2OC[C@H](O)CN2CCCCC2)n1 ZINC000012754530 558459589 /nfs/dbraw/zinc/45/95/89/558459589.db2.gz ZGXCHTBEYONSIC-JOCHJYFZSA-N 1 3 400.567 2.905 50 0 HFAAHO Cc1cc(N2CCC3(CN(CCCN4CCN(C(C)C)CC4)C(=O)O3)CC2)cc[nH+]1 ZINC000077453418 559005704 /nfs/dbraw/zinc/00/57/04/559005704.db2.gz LBRRPRJKTKJSQA-UHFFFAOYSA-N 1 3 415.582 2.597 50 0 HFAAHO C[C@H]1CNCCN1C(=O)C1CC[NH+](C2CCN(CCCc3ccccc3)CC2)CC1 ZINC000082138456 559040451 /nfs/dbraw/zinc/04/04/51/559040451.db2.gz IHBAGSDSMDGQAK-NRFANRHFSA-N 1 3 412.622 2.616 50 0 HFAAHO C[C@H]1CNCCN1C(=O)C1CCN(C2CC[NH+](CCCc3ccccc3)CC2)CC1 ZINC000082138456 559040452 /nfs/dbraw/zinc/04/04/52/559040452.db2.gz IHBAGSDSMDGQAK-NRFANRHFSA-N 1 3 412.622 2.616 50 0 HFAAHO CN(C)CCN(C)C(=O)[C@H]1CCC[N@@H+](C2CCN(c3nc4ccccc4o3)CC2)C1 ZINC000091391001 559071431 /nfs/dbraw/zinc/07/14/31/559071431.db2.gz AVPYROJJJWRXJG-SFHVURJKSA-N 1 3 413.566 2.529 50 0 HFAAHO CN(C)CCN(C)C(=O)[C@H]1CCC[N@H+](C2CCN(c3nc4ccccc4o3)CC2)C1 ZINC000091391001 559071433 /nfs/dbraw/zinc/07/14/33/559071433.db2.gz AVPYROJJJWRXJG-SFHVURJKSA-N 1 3 413.566 2.529 50 0 HFAAHO O=C(NC1CCOCC1)[C@H]1CCCN(C2CC[NH+](C3Cc4ccccc4C3)CC2)C1 ZINC000092001363 559075027 /nfs/dbraw/zinc/07/50/27/559075027.db2.gz XSVIMFFTUFXJNI-NRFANRHFSA-N 1 3 411.590 2.625 50 0 HFAAHO C[C@@H]([NH2+]Cc1ccccc1CN1CCC(O)CC1)C1CN(C(=O)OC(C)(C)C)C1 ZINC000225509893 568644820 /nfs/dbraw/zinc/64/48/20/568644820.db2.gz NNAPAUJHAUOOLJ-QGZVFWFLSA-N 1 3 403.567 2.988 50 0 HFAAHO C[C@H]([NH2+]Cc1ccccc1CN1CCC(O)CC1)C1CN(C(=O)OC(C)(C)C)C1 ZINC000225509919 568644907 /nfs/dbraw/zinc/64/49/07/568644907.db2.gz NNAPAUJHAUOOLJ-KRWDZBQOSA-N 1 3 403.567 2.988 50 0 HFAAHO