smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1c2ccccc2sc1C1=C[NH+]2CCC1CC2 ZINC000000017171 187244159 /nfs/dbraw/zinc/24/41/59/187244159.db2.gz SFSDXYWNODMHCY-UHFFFAOYSA-N 1 0 241.359 3.968 1 0 BHAFRO c1ccc([C@@H]2C[N@H+]3CC[C@H]3c3ccccc32)cc1 ZINC000001536939 183426571 /nfs/dbraw/zinc/42/65/71/183426571.db2.gz ZPPKVPYQLWTSIK-IRXDYDNUSA-N 1 0 235.330 3.579 1 0 BHAFRO c1ccc([C@@H]2c3ccccc3[C@H]3[NH2+]CCC[C@@H]23)cc1 ZINC000002007746 183430164 /nfs/dbraw/zinc/43/01/64/183430164.db2.gz SZHZTVQTASRAPD-RCCFBDPRSA-N 1 0 249.357 3.873 1 0 BHAFRO C[N@@H+]1CCCC[C@H]1C1C2CC3CC(C2)CC1C3 ZINC000003654578 173007523 /nfs/dbraw/zinc/00/75/23/173007523.db2.gz FKVDYJJHHHHRGO-CGAUPDFVSA-N 1 0 233.399 3.543 1 0 BHAFRO C[N@@H+]1CCCC[C@@H]1C1C2CC3CC(C2)CC1C3 ZINC000003654582 173003990 /nfs/dbraw/zinc/00/39/90/173003990.db2.gz FKVDYJJHHHHRGO-BAPHQMLMSA-N 1 0 233.399 3.543 1 0 BHAFRO c1ccc([C@H]2C[N@H+]3CC[C@H]3c3ccccc32)cc1 ZINC000003777206 183433061 /nfs/dbraw/zinc/43/30/61/183433061.db2.gz ZPPKVPYQLWTSIK-SJORKVTESA-N 1 0 235.330 3.579 1 0 BHAFRO CC[C@@]12Cc3ccccc3C[C@@H]([NH2+]1)c1ccccc12 ZINC000003792556 171218129 /nfs/dbraw/zinc/21/81/29/171218129.db2.gz YPJBIZARZQZKKC-MSOLQXFVSA-N 1 0 249.357 3.735 1 0 BHAFRO C[N@@H+]1[C@@H]2Cc3ccccc3[C@@]1(C)[C@@H]1CCCC[C@H]21 ZINC000003795428 173204818 /nfs/dbraw/zinc/20/48/18/173204818.db2.gz LGEKADIHPOTMRU-SVGFKBNWSA-N 1 0 241.378 3.578 1 0 BHAFRO C[NH2+]C[C@@H]1CC2c3ccccc3C1c1ccccc12 ZINC000003950333 173367079 /nfs/dbraw/zinc/36/70/79/173367079.db2.gz SBROCGLNCOMPMN-KAMYHZANSA-N 1 0 249.357 3.503 1 0 BHAFRO CC1=[NH+]CCc2cc3[nH]c4ccccc4c3cc21 ZINC000005053039 187248005 /nfs/dbraw/zinc/24/80/05/187248005.db2.gz IPFHPGYODRLHBL-UHFFFAOYSA-N 1 0 234.302 3.686 1 0 BHAFRO CCCCCC[C@@H](O)CC[C@H]1CCC[C@@H](C)[NH2+]1 ZINC000005782955 168675661 /nfs/dbraw/zinc/67/56/61/168675661.db2.gz XMQISTWKAYJRTI-RBSFLKMASA-N 1 0 241.419 3.629 1 0 BHAFRO FC(F)(F)c1cccc2n[s+]sc21 ZINC000005810685 180895547 /nfs/dbraw/zinc/89/55/47/180895547.db2.gz HLNIXDYHHKKSGB-UHFFFAOYSA-N 1 0 222.236 3.658 1 0 BHAFRO c1ccc([C@H]2c3ccccc3[C@H]3[NH2+]CCC[C@H]32)cc1 ZINC000005934471 183433789 /nfs/dbraw/zinc/43/37/89/183433789.db2.gz SZHZTVQTASRAPD-OKZBNKHCSA-N 1 0 249.357 3.873 1 0 BHAFRO C[N@@H+]1CCCC[C@@H]1C12CC3CC(CC(C3)C1)C2 ZINC000006438040 173005599 /nfs/dbraw/zinc/00/55/99/173005599.db2.gz VLCYEEZZWPPQPM-IBHBGHMQSA-N 1 0 233.399 3.687 1 0 BHAFRO C[N@@H+]1CCCC[C@H]1C12CC3CC(CC(C3)C1)C2 ZINC000006438046 173008157 /nfs/dbraw/zinc/00/81/57/173008157.db2.gz VLCYEEZZWPPQPM-DQGBIZLVSA-N 1 0 233.399 3.687 1 0 BHAFRO Cc1scc(C[NH+]2C[C@H](C)C[C@@H](C)C2)c1C ZINC000006895130 180560978 /nfs/dbraw/zinc/56/09/78/180560978.db2.gz LFEMHSHTXPYFMX-GHMZBOCLSA-N 1 0 237.412 3.843 1 0 BHAFRO Cc1cc(C[N@@H+]2CCc3ccccc3C2)cs1 ZINC000006895139 178003272 /nfs/dbraw/zinc/00/32/72/178003272.db2.gz YTKXRZKNDZEYDN-UHFFFAOYSA-N 1 0 243.375 3.615 1 0 BHAFRO CCc1c(C[NH+]2CCC(C)CC2)csc1C ZINC000006895145 171743638 /nfs/dbraw/zinc/74/36/38/171743638.db2.gz XXSWHXGUFAAXHA-UHFFFAOYSA-N 1 0 237.412 3.851 1 0 BHAFRO CCC[NH+](CCC)[C@@H]1CCc2ccsc2C1 ZINC000013474741 169150584 /nfs/dbraw/zinc/15/05/84/169150584.db2.gz SIPNIUHKEGJHLT-CYBMUJFWSA-N 1 0 237.412 3.727 1 0 BHAFRO CCC[NH+](CCC)[C@H]1CCc2ccsc2C1 ZINC000013474742 169152478 /nfs/dbraw/zinc/15/24/78/169152478.db2.gz SIPNIUHKEGJHLT-ZDUSSCGKSA-N 1 0 237.412 3.727 1 0 BHAFRO CCC[NH+](CCC)[C@@H]1CCc2sccc2C1 ZINC000013474743 169150956 /nfs/dbraw/zinc/15/09/56/169150956.db2.gz GTEKPTHVDJVUHM-CYBMUJFWSA-N 1 0 237.412 3.727 1 0 BHAFRO CCC[NH+](CCC)[C@H]1CCc2sccc2C1 ZINC000013474744 169152445 /nfs/dbraw/zinc/15/24/45/169152445.db2.gz GTEKPTHVDJVUHM-ZDUSSCGKSA-N 1 0 237.412 3.727 1 0 BHAFRO C[N@@H+]1CCC[C@@H]1c1ccc(-c2ccccc2)nc1 ZINC000013487898 173037473 /nfs/dbraw/zinc/03/74/73/173037473.db2.gz JOXQTJBTTWJYHB-MRXNPFEDSA-N 1 0 238.334 3.515 1 0 BHAFRO C[N@@H+]1CCC[C@H]1c1ccc(-c2ccccc2)nc1 ZINC000013487899 173060469 /nfs/dbraw/zinc/06/04/69/173060469.db2.gz JOXQTJBTTWJYHB-INIZCTEOSA-N 1 0 238.334 3.515 1 0 BHAFRO CCC[N@@H+]1CCC[C@@H](c2ccccc2C)C1 ZINC000013492906 169194702 /nfs/dbraw/zinc/19/47/02/169194702.db2.gz DSPOQGRZNACTQF-CQSZACIVSA-N 1 0 217.356 3.584 1 0 BHAFRO CCC[N@@H+]1CCC[C@H](c2ccccc2C)C1 ZINC000013492907 169198778 /nfs/dbraw/zinc/19/87/78/169198778.db2.gz DSPOQGRZNACTQF-AWEZNQCLSA-N 1 0 217.356 3.584 1 0 BHAFRO CCC[N@@H+]1CCC[C@@H](c2ccc(C)cc2)C1 ZINC000013492910 169195306 /nfs/dbraw/zinc/19/53/06/169195306.db2.gz YKJIISOOHAYDGR-OAHLLOKOSA-N 1 0 217.356 3.584 1 0 BHAFRO CCC[N@@H+]1CCC[C@H](c2ccc(C)cc2)C1 ZINC000013492911 169197982 /nfs/dbraw/zinc/19/79/82/169197982.db2.gz YKJIISOOHAYDGR-HNNXBMFYSA-N 1 0 217.356 3.584 1 0 BHAFRO CCC[N@@H+]1CCC[C@@H]([C@@H]2CCCC[C@@H]2C)C1 ZINC000013492914 169195361 /nfs/dbraw/zinc/19/53/61/169195361.db2.gz YTVFAAGYKMNQLX-RRFJBIMHSA-N 1 0 223.404 3.935 1 0 BHAFRO CCC[N@@H+]1CCC[C@H]([C@@H]2CCCC[C@@H]2C)C1 ZINC000013492915 169199177 /nfs/dbraw/zinc/19/91/77/169199177.db2.gz YTVFAAGYKMNQLX-SOUVJXGZSA-N 1 0 223.404 3.935 1 0 BHAFRO CCC[N@@H+]1CCC[C@@H]([C@@H]2CCC[C@@H](C)C2)C1 ZINC000013492916 169194884 /nfs/dbraw/zinc/19/48/84/169194884.db2.gz MFQJGOGNSWZAMY-RBSFLKMASA-N 1 0 223.404 3.935 1 0 BHAFRO CCC[N@@H+]1CCC[C@H]([C@@H]2CCC[C@@H](C)C2)C1 ZINC000013492917 169198775 /nfs/dbraw/zinc/19/87/75/169198775.db2.gz MFQJGOGNSWZAMY-KFWWJZLASA-N 1 0 223.404 3.935 1 0 BHAFRO CCC[N@@H+]1CCC[C@@H](C2CCC(C)CC2)C1 ZINC000013492918 169194871 /nfs/dbraw/zinc/19/48/71/169194871.db2.gz DDCRYECRYFHCST-YMAMQOFZSA-N 1 0 223.404 3.935 1 0 BHAFRO CCC[N@@H+]1CCC[C@H](C2CCC(C)CC2)C1 ZINC000013492919 169198960 /nfs/dbraw/zinc/19/89/60/169198960.db2.gz DDCRYECRYFHCST-NRXISQOPSA-N 1 0 223.404 3.935 1 0 BHAFRO CCC[N@@H+]1CCC[C@@H](C2CCCCC2)C1 ZINC000013492920 169194569 /nfs/dbraw/zinc/19/45/69/169194569.db2.gz IORYIVJVNHFOHG-CQSZACIVSA-N 1 0 209.377 3.689 1 0 in-vivo BHAFRO CCC[N@@H+]1CCC[C@H](C2CCCCC2)C1 ZINC000013492921 169198536 /nfs/dbraw/zinc/19/85/36/169198536.db2.gz IORYIVJVNHFOHG-AWEZNQCLSA-N 1 0 209.377 3.689 1 0 in-vivo BHAFRO [NH3+]CCCCCCCCCCc1cccnc1 ZINC000013531724 181375506 /nfs/dbraw/zinc/37/55/06/181375506.db2.gz SOZBJQHYMWHOEA-UHFFFAOYSA-N 1 0 234.387 3.704 1 0 BHAFRO CCCCc1ccc(OC2=CC[N@H+](C)CC2)cc1 ZINC000013651681 169022315 /nfs/dbraw/zinc/02/23/15/169022315.db2.gz JLSGPRRGUFDGBZ-UHFFFAOYSA-N 1 0 245.366 3.627 1 0 BHAFRO CCC[NH+](CCC)[C@@H]1C[C@@H]1c1ccccc1 ZINC000013755472 169151228 /nfs/dbraw/zinc/15/12/28/169151228.db2.gz KXRUBJYBRZXATJ-HUUCEWRRSA-N 1 0 217.356 3.665 1 0 BHAFRO CCC[NH+](CCC)[C@H]1C[C@@H]1c1ccccc1 ZINC000013755473 169152381 /nfs/dbraw/zinc/15/23/81/169152381.db2.gz KXRUBJYBRZXATJ-CABCVRRESA-N 1 0 217.356 3.665 1 0 BHAFRO CCC[NH+](CCC)[C@@H]1C[C@H]1c1ccccc1 ZINC000013755474 169150150 /nfs/dbraw/zinc/15/01/50/169150150.db2.gz KXRUBJYBRZXATJ-LSDHHAIUSA-N 1 0 217.356 3.665 1 0 BHAFRO CCC[NH+](CCC)[C@H]1C[C@H]1c1ccccc1 ZINC000013755475 169152876 /nfs/dbraw/zinc/15/28/76/169152876.db2.gz KXRUBJYBRZXATJ-GJZGRUSLSA-N 1 0 217.356 3.665 1 0 BHAFRO CCC[NH+](CCC)[C@@H]1C[C@@H]1c1ccccc1F ZINC000013755480 169150432 /nfs/dbraw/zinc/15/04/32/169150432.db2.gz IDIJMAQOOZIZRH-UKRRQHHQSA-N 1 0 235.346 3.804 1 0 BHAFRO CCC[NH+](CCC)[C@H]1C[C@@H]1c1ccccc1F ZINC000013755481 169152982 /nfs/dbraw/zinc/15/29/82/169152982.db2.gz IDIJMAQOOZIZRH-HIFRSBDPSA-N 1 0 235.346 3.804 1 0 BHAFRO CCC[NH+](CCC)[C@@H]1C[C@H]1c1ccccc1F ZINC000013755482 169150883 /nfs/dbraw/zinc/15/08/83/169150883.db2.gz IDIJMAQOOZIZRH-DZGCQCFKSA-N 1 0 235.346 3.804 1 0 BHAFRO CCC[NH+](CCC)[C@H]1C[C@H]1c1ccccc1F ZINC000013755483 169152419 /nfs/dbraw/zinc/15/24/19/169152419.db2.gz IDIJMAQOOZIZRH-ZFWWWQNUSA-N 1 0 235.346 3.804 1 0 BHAFRO CCC[NH+](CCC)[C@@H]1C[C@@H]1c1cccc(F)c1 ZINC000013755484 169151456 /nfs/dbraw/zinc/15/14/56/169151456.db2.gz QNDVTQSWWIBPKO-HUUCEWRRSA-N 1 0 235.346 3.804 1 0 BHAFRO CCC[NH+](CCC)[C@H]1C[C@@H]1c1cccc(F)c1 ZINC000013755485 169152966 /nfs/dbraw/zinc/15/29/66/169152966.db2.gz QNDVTQSWWIBPKO-CABCVRRESA-N 1 0 235.346 3.804 1 0 BHAFRO CCC[NH+](CCC)[C@@H]1C[C@H]1c1cccc(F)c1 ZINC000013755486 169150298 /nfs/dbraw/zinc/15/02/98/169150298.db2.gz QNDVTQSWWIBPKO-LSDHHAIUSA-N 1 0 235.346 3.804 1 0 BHAFRO CCC[NH+](CCC)[C@H]1C[C@H]1c1cccc(F)c1 ZINC000013755487 169152788 /nfs/dbraw/zinc/15/27/88/169152788.db2.gz QNDVTQSWWIBPKO-GJZGRUSLSA-N 1 0 235.346 3.804 1 0 BHAFRO CCC[NH+](CCC)[C@@H]1C[C@@H]1c1ccc(F)cc1 ZINC000013755488 169150544 /nfs/dbraw/zinc/15/05/44/169150544.db2.gz GCCTVSRWDHKLKK-HUUCEWRRSA-N 1 0 235.346 3.804 1 0 BHAFRO CCC[NH+](CCC)[C@H]1C[C@@H]1c1ccc(F)cc1 ZINC000013755489 169152267 /nfs/dbraw/zinc/15/22/67/169152267.db2.gz GCCTVSRWDHKLKK-CABCVRRESA-N 1 0 235.346 3.804 1 0 BHAFRO CCC[NH+](CCC)[C@@H]1C[C@H]1c1ccc(F)cc1 ZINC000013755490 169150680 /nfs/dbraw/zinc/15/06/80/169150680.db2.gz GCCTVSRWDHKLKK-LSDHHAIUSA-N 1 0 235.346 3.804 1 0 BHAFRO CCC[NH+](CCC)[C@H]1C[C@H]1c1ccc(F)cc1 ZINC000013755491 169151942 /nfs/dbraw/zinc/15/19/42/169151942.db2.gz GCCTVSRWDHKLKK-GJZGRUSLSA-N 1 0 235.346 3.804 1 0 BHAFRO CCC[NH+](CCC)[C@@H]1C[C@@H]1c1cccs1 ZINC000013755496 169150702 /nfs/dbraw/zinc/15/07/02/169150702.db2.gz HKWCDGQNESCBNT-NWDGAFQWSA-N 1 0 223.385 3.726 1 0 BHAFRO CCC[NH+](CCC)[C@H]1C[C@@H]1c1cccs1 ZINC000013755497 169152090 /nfs/dbraw/zinc/15/20/90/169152090.db2.gz HKWCDGQNESCBNT-RYUDHWBXSA-N 1 0 223.385 3.726 1 0 BHAFRO CCC[NH+](CCC)[C@@H]1C[C@H]1c1cccs1 ZINC000013755498 169150409 /nfs/dbraw/zinc/15/04/09/169150409.db2.gz HKWCDGQNESCBNT-VXGBXAGGSA-N 1 0 223.385 3.726 1 0 BHAFRO CCC[NH+](CCC)[C@H]1C[C@H]1c1cccs1 ZINC000013755499 169152424 /nfs/dbraw/zinc/15/24/24/169152424.db2.gz HKWCDGQNESCBNT-NEPJUHHUSA-N 1 0 223.385 3.726 1 0 BHAFRO CCC[NH+](CCC)[C@@H]1C[C@@H]1c1ccsc1 ZINC000013755500 169150414 /nfs/dbraw/zinc/15/04/14/169150414.db2.gz UZGBLHIJMBPRON-CHWSQXEVSA-N 1 0 223.385 3.726 1 0 BHAFRO CCC[NH+](CCC)[C@H]1C[C@@H]1c1ccsc1 ZINC000013755501 169152319 /nfs/dbraw/zinc/15/23/19/169152319.db2.gz UZGBLHIJMBPRON-OLZOCXBDSA-N 1 0 223.385 3.726 1 0 BHAFRO CCC[NH+](CCC)[C@@H]1C[C@H]1c1ccsc1 ZINC000013755502 169150741 /nfs/dbraw/zinc/15/07/41/169150741.db2.gz UZGBLHIJMBPRON-QWHCGFSZSA-N 1 0 223.385 3.726 1 0 BHAFRO CCC[NH+](CCC)[C@H]1C[C@H]1c1ccsc1 ZINC000013755503 169152159 /nfs/dbraw/zinc/15/21/59/169152159.db2.gz UZGBLHIJMBPRON-STQMWFEESA-N 1 0 223.385 3.726 1 0 BHAFRO CCC[NH+](CCC)[C@H]1C[C@@H]1c1ccccc1OC ZINC000013755512 169152232 /nfs/dbraw/zinc/15/22/32/169152232.db2.gz NHIZHIQMHLZUQZ-CABCVRRESA-N 1 0 247.382 3.673 1 0 BHAFRO Cc1c2ccccc2oc1C1=C[NH+]2CCC1CC2 ZINC000013757477 177577428 /nfs/dbraw/zinc/57/74/28/177577428.db2.gz AESSYHBGSGYEPG-UHFFFAOYSA-N 1 0 239.318 3.808 1 0 BHAFRO Cc1cccc2cc(C3=C[NH+]4CCC3CC4)oc21 ZINC000013757480 179227482 /nfs/dbraw/zinc/22/74/82/179227482.db2.gz GQAHLUHWIIZPFR-UHFFFAOYSA-N 1 0 239.318 3.808 1 0 BHAFRO Cc1cccc2c1-c1cccc3c1[C@@H](C2)[N@H+](C)CC3 ZINC000013757612 179213821 /nfs/dbraw/zinc/21/38/21/179213821.db2.gz IVHTVHNCRZDRRG-MRXNPFEDSA-N 1 0 249.357 3.747 1 0 BHAFRO CCC[NH+](CCC)[C@@H]1CCc2c(F)cccc2C1 ZINC000013759323 169150861 /nfs/dbraw/zinc/15/08/61/169150861.db2.gz WFENTJXFRAVXHY-CQSZACIVSA-N 1 0 249.373 3.805 1 0 BHAFRO CCC[N@H+](C(C)C)[C@@H]1CCc2c(F)cccc2C1 ZINC000013760021 169049813 /nfs/dbraw/zinc/04/98/13/169049813.db2.gz LHEQMLMJFATZEM-CQSZACIVSA-N 1 0 249.373 3.803 1 0 BHAFRO [NH3+]C[C@@H]1C2CCC(CC2)[C@H]1c1cccc(Cl)c1 ZINC000013795113 181427072 /nfs/dbraw/zinc/42/70/72/181427072.db2.gz JRNZMQHRXKVRNL-FBDPFYNOSA-N 1 0 249.785 3.819 1 0 BHAFRO CC[NH2+][C@]12CCCC[C@H]1CCc1ccccc12 ZINC000013831968 170170683 /nfs/dbraw/zinc/17/06/83/170170683.db2.gz DGBRGNBZYYODJF-GOEBONIOSA-N 1 0 229.367 3.628 1 0 BHAFRO C[NH2+][C@]12CCCC[C@H]1CC(C)(C)c1ccccc12 ZINC000013831987 173470612 /nfs/dbraw/zinc/47/06/12/173470612.db2.gz YTKCGNXANRDIGC-SUMWQHHRSA-N 1 0 243.394 3.973 1 0 BHAFRO CC[NH2+][C@]12CCCC[C@H]1CSc1ccccc12 ZINC000013831997 170170483 /nfs/dbraw/zinc/17/04/83/170170483.db2.gz LOQRDENWDVBHOC-SWLSCSKDSA-N 1 0 247.407 3.787 1 0 BHAFRO C[NH2+]C[C@H]1CC2c3ccccc3C1c1ccccc12 ZINC000013976511 173377731 /nfs/dbraw/zinc/37/77/31/173377731.db2.gz SBROCGLNCOMPMN-RGZNSWCXSA-N 1 0 249.357 3.503 1 0 BHAFRO C[C@@H]1CC[C@@H](c2ccoc2)[N@@H+]2C[C@@H](C)CC=C12 ZINC000014962685 560228011 /nfs/dbraw/zinc/22/80/11/560228011.db2.gz WIEVDGMEBFVRDD-ZOWXZIJZSA-N 1 0 231.339 3.976 1 0 biogenic,in-vitro BHAFRO c1ccc(-c2cc3nc4ccccc4c-3[nH][nH+]2)cc1 ZINC000014970089 183379432 /nfs/dbraw/zinc/37/94/32/183379432.db2.gz URNLOOIGUNQTFL-UHFFFAOYSA-N 1 0 245.285 3.778 1 0 BHAFRO C[N@H+]1[C@@]2(C)c3ccccc3[C@]1(C)[C@H]1CCCC[C@H]12 ZINC000025996352 173208415 /nfs/dbraw/zinc/20/84/15/173208415.db2.gz IUXYFUGTQWYCGM-QFVTYJHISA-N 1 0 241.378 3.882 1 0 BHAFRO C[N@H+]1[C@@]2(C)c3ccccc3[C@]1(C)[C@H]1CCCC[C@@H]12 ZINC000025996359 173208326 /nfs/dbraw/zinc/20/83/26/173208326.db2.gz IUXYFUGTQWYCGM-QSPRXWTASA-N 1 0 241.378 3.882 1 0 BHAFRO C[N@@H+]1[C@@H]2Cc3ccccc3[C@@]1(C)[C@@H]1CCCC[C@@H]21 ZINC000025996790 173204915 /nfs/dbraw/zinc/20/49/15/173204915.db2.gz LGEKADIHPOTMRU-DZUCGIPZSA-N 1 0 241.378 3.578 1 0 BHAFRO C[C@]12[NH2+][C@H](CC3=C1CCCC3)[C@@H]1CCCC[C@@H]12 ZINC000025998008 177485790 /nfs/dbraw/zinc/48/57/90/177485790.db2.gz YGTVUMWZFUCODU-BVUBDWEXSA-N 1 0 231.383 3.798 1 0 BHAFRO C[C@H]1C[C@@H]2CCCC[C@@]2([NH3+])c2ccccc21 ZINC000026153876 177352422 /nfs/dbraw/zinc/35/24/22/177352422.db2.gz JRUKCOBJHNDAFH-HUBLWGQQSA-N 1 0 215.340 3.538 1 0 BHAFRO CCC[N@@H+]1CC[C@@H](C2C3CC4CC(C3)CC2C4)C1 ZINC000026265881 169204315 /nfs/dbraw/zinc/20/43/15/169204315.db2.gz KXVCFBBFQFJYJW-GSVLIZDISA-N 1 0 247.426 3.791 1 0 BHAFRO CCC[N@@H+]1CC[C@H](C2C3CC4CC(C3)CC2C4)C1 ZINC000026265889 169206627 /nfs/dbraw/zinc/20/66/27/169206627.db2.gz KXVCFBBFQFJYJW-JGUIRARASA-N 1 0 247.426 3.791 1 0 BHAFRO Clc1ccc(C/C=C2\C[NH+]3CCC2CC3)cc1 ZINC000026379100 188465139 /nfs/dbraw/zinc/46/51/39/188465139.db2.gz NLZGWEIVKKBNRQ-LNKIKWGQSA-N 1 0 247.769 3.535 1 0 BHAFRO CC1=CC(=[NH2+])C(c2ccccc2)(c2ccccc2)O1 ZINC000026734492 168091392 /nfs/dbraw/zinc/09/13/92/168091392.db2.gz ZJXAYZBBAIAJFD-UHFFFAOYSA-N 1 0 249.313 3.884 1 0 BHAFRO CCC[N@@H+]1CCC=C(c2c[nH]c3ccccc23)C1 ZINC000026817615 169191347 /nfs/dbraw/zinc/19/13/47/169191347.db2.gz UXBCZTIDAKUBGP-UHFFFAOYSA-N 1 0 240.350 3.667 1 0 BHAFRO C[n+]1ccc(/C=C/c2ccccc2)c2ccccc21 ZINC000026843108 177500820 /nfs/dbraw/zinc/50/08/20/177500820.db2.gz QDMHYLUMTJATFS-VAWYXSNFSA-N 1 0 246.333 3.835 1 0 BHAFRO CC1=[NH+][C@@H](c2ccccc2)Cc2ccccc2N1 ZINC000027100364 168138009 /nfs/dbraw/zinc/13/80/09/168138009.db2.gz PYRSCMLYSARZTK-MRXNPFEDSA-N 1 0 236.318 3.814 1 0 BHAFRO CC1=[NH+][C@H](c2ccccc2)Cc2ccccc2N1 ZINC000027100368 168137548 /nfs/dbraw/zinc/13/75/48/168137548.db2.gz PYRSCMLYSARZTK-INIZCTEOSA-N 1 0 236.318 3.814 1 0 BHAFRO CCC[N@H+]1[C@@H]2CC[C@H]1Cc1[nH]c3ccccc3c12 ZINC000027106376 169211703 /nfs/dbraw/zinc/21/17/03/169211703.db2.gz KUFOCIILMPNBEI-XHDPSFHLSA-N 1 0 240.350 3.640 1 0 BHAFRO CCC[NH+](CCC)[C@@H]1C[C@@H]1c1ccccc1OC ZINC000027409009 169151000 /nfs/dbraw/zinc/15/10/00/169151000.db2.gz NHIZHIQMHLZUQZ-HUUCEWRRSA-N 1 0 247.382 3.673 1 0 BHAFRO CC[N@H+]1[C@@H]2CC[C@H]1C[C@@H]2c1ccc(Cl)cc1 ZINC000027420639 170041413 /nfs/dbraw/zinc/04/14/13/170041413.db2.gz BYKWZRJIQJVYGD-BFHYXJOUSA-N 1 0 235.758 3.680 1 0 BHAFRO CCC[NH+](CCC)[C@@H]1C[C@@H]1c1cccc(OC)c1 ZINC000027421828 169150386 /nfs/dbraw/zinc/15/03/86/169150386.db2.gz CDBKSCIFVPNNTJ-HZPDHXFCSA-N 1 0 247.382 3.673 1 0 BHAFRO C[C@@H]1CC[C@H]2[C@H](C)CC[C@@H](c3ccoc3)[N@@H+]2C1 ZINC000027518324 176237407 /nfs/dbraw/zinc/23/74/07/176237407.db2.gz VACYOTYBTLYIEB-UXOAXIEHSA-N 1 0 233.355 3.851 1 0 BHAFRO CCC[N@@H+]1CCC[C@H]2C[C@@H]1c1ccccc12 ZINC000027523679 169201069 /nfs/dbraw/zinc/20/10/69/169201069.db2.gz HCZMILOQFKMCJC-SWLSCSKDSA-N 1 0 215.340 3.721 1 0 BHAFRO C[C@H]([NH3+])Cc1cc(Cl)c(Cl)c(Cl)c1 ZINC000027559119 176761883 /nfs/dbraw/zinc/76/18/83/176761883.db2.gz UCUQBQMUXSBBQG-YFKPBYRVSA-N 1 0 238.545 3.537 1 0 BHAFRO CCC[NH2+][C@@H]1C(c2ccccc2)=C[C@H]2CC[C@@H]1C2 ZINC000027653487 169281252 /nfs/dbraw/zinc/28/12/52/169281252.db2.gz ZFMWPFRYIWXMAF-LXZKKBNFSA-N 1 0 241.378 3.868 1 0 BHAFRO CCC[NH2+][C@@H]1C(c2ccccc2)=C[C@@H]2CC[C@H]1C2 ZINC000027653491 169280955 /nfs/dbraw/zinc/28/09/55/169280955.db2.gz ZFMWPFRYIWXMAF-KMFMINBZSA-N 1 0 241.378 3.868 1 0 BHAFRO C[N@@H+]1Cc2ccccc2[C@@]12CCCc1ccccc12 ZINC000027653589 173202051 /nfs/dbraw/zinc/20/20/51/173202051.db2.gz HYFVRZKFSQTURB-SFHVURJKSA-N 1 0 249.357 3.712 1 0 BHAFRO C[N@@H+]1Cc2ccccc2[C@]12CCCc1ccccc12 ZINC000027653593 173201924 /nfs/dbraw/zinc/20/19/24/173201924.db2.gz HYFVRZKFSQTURB-GOSISDBHSA-N 1 0 249.357 3.712 1 0 BHAFRO CC(C)[NH2+][C@@H]1C(c2ccccc2)=C[C@H]2CC[C@@H]1C2 ZINC000027704267 167134593 /nfs/dbraw/zinc/13/45/93/167134593.db2.gz OJYLNXVPGPJQFN-LXZKKBNFSA-N 1 0 241.378 3.867 1 0 BHAFRO CC(C)[NH2+][C@@H]1C(c2ccccc2)=C[C@@H]2CC[C@H]1C2 ZINC000027704270 167135559 /nfs/dbraw/zinc/13/55/59/167135559.db2.gz OJYLNXVPGPJQFN-KMFMINBZSA-N 1 0 241.378 3.867 1 0 BHAFRO CC[NH2+][C@@]12CCCC[C@@H]1Cc1c2cccc1C ZINC000027721541 170156214 /nfs/dbraw/zinc/15/62/14/170156214.db2.gz XWOSLZNZXCPJMK-CJNGLKHVSA-N 1 0 229.367 3.546 1 0 BHAFRO CC[NH2+][C@]12CCCC[C@@H]1Cc1c2cccc1C ZINC000027721547 170170627 /nfs/dbraw/zinc/17/06/27/170170627.db2.gz XWOSLZNZXCPJMK-CZUORRHYSA-N 1 0 229.367 3.546 1 0 BHAFRO CC[NH2+][C@@]12CCCC[C@H]1Cc1c2cccc1C ZINC000027721552 170156206 /nfs/dbraw/zinc/15/62/06/170156206.db2.gz XWOSLZNZXCPJMK-BBRMVZONSA-N 1 0 229.367 3.546 1 0 BHAFRO CC[NH2+][C@]12CCCC[C@H]1Cc1c2cccc1C ZINC000027721558 170170554 /nfs/dbraw/zinc/17/05/54/170170554.db2.gz XWOSLZNZXCPJMK-XJKSGUPXSA-N 1 0 229.367 3.546 1 0 BHAFRO C[N@@H+]1CCc2ccc(Cl)c3c2[C@@H](CCCC3)C1 ZINC000027723017 173171240 /nfs/dbraw/zinc/17/12/40/173171240.db2.gz MBJGLFKMFSBMPB-LBPRGKRZSA-N 1 0 249.785 3.638 1 0 BHAFRO C[N@@H+]1CCc2ccc(Cl)c3c2[C@H](CCCC3)C1 ZINC000027723024 173172042 /nfs/dbraw/zinc/17/20/42/173172042.db2.gz MBJGLFKMFSBMPB-GFCCVEGCSA-N 1 0 249.785 3.638 1 0 BHAFRO C[N@@H+]1CCc2c(Cl)ccc3c2[C@@H](CCCC3)C1 ZINC000027723039 173167764 /nfs/dbraw/zinc/16/77/64/173167764.db2.gz VRVFNIILSRTOCY-LBPRGKRZSA-N 1 0 249.785 3.638 1 0 BHAFRO C[N@@H+]1CCc2c(Cl)ccc3c2[C@H](CCCC3)C1 ZINC000027723046 173167150 /nfs/dbraw/zinc/16/71/50/173167150.db2.gz VRVFNIILSRTOCY-GFCCVEGCSA-N 1 0 249.785 3.638 1 0 BHAFRO CCC[NH2+][C@@H]1CCc2cccc(O)c2[C@@H]1CCC ZINC000027732999 169283174 /nfs/dbraw/zinc/28/31/74/169283174.db2.gz UKUSJXLXAWCDDW-ZIAGYGMSSA-N 1 0 247.382 3.590 1 0 BHAFRO C[N@H+]1[C@H]2c3ccccc3[C@@H]1CCc1ccccc12 ZINC000027881142 173208714 /nfs/dbraw/zinc/20/87/14/173208714.db2.gz UBLNRDNAFCSEDA-DLBZAZTESA-N 1 0 235.330 3.709 1 0 BHAFRO C[N@@H+]1[C@@H]2CCc3ccccc3[C@@]1(C)c1ccccc12 ZINC000027881149 173204705 /nfs/dbraw/zinc/20/47/05/173204705.db2.gz GDTARIWTSCFMEK-MSOLQXFVSA-N 1 0 249.357 3.883 1 0 BHAFRO CC[N@H+]1[C@H]2c3ccccc3[C@@H]1Cc1ccccc12 ZINC000027882872 170041669 /nfs/dbraw/zinc/04/16/69/170041669.db2.gz AVNLPGZESZWUCY-DLBZAZTESA-N 1 0 235.330 3.709 1 0 BHAFRO C[N@@H+]1[C@]2(C)Cc3ccccc3[C@@]1(C)c1ccccc12 ZINC000027885129 173204710 /nfs/dbraw/zinc/20/47/10/173204710.db2.gz NTYASZOGDPMGGG-MSOLQXFVSA-N 1 0 249.357 3.667 1 0 BHAFRO [NH3+]C[C@H]1C2CCC(CC2)[C@@H]1c1ccc(Cl)cc1 ZINC000027989998 181455992 /nfs/dbraw/zinc/45/59/92/181455992.db2.gz YBVKBRKRBSXLIO-RLNQVHQUSA-N 1 0 249.785 3.819 1 0 BHAFRO [NH3+]C[C@H]1C2CCC(CC2)[C@@H]1c1cccc(Cl)c1 ZINC000027997610 181456388 /nfs/dbraw/zinc/45/63/88/181456388.db2.gz JRNZMQHRXKVRNL-RLNQVHQUSA-N 1 0 249.785 3.819 1 0 BHAFRO CCC[NH+](CCC)[C@H]1C[C@H]1c1ccccc1OC ZINC000028086713 169152872 /nfs/dbraw/zinc/15/28/72/169152872.db2.gz NHIZHIQMHLZUQZ-GJZGRUSLSA-N 1 0 247.382 3.673 1 0 BHAFRO CCC[NH+](CCC)[C@H]1C[C@@H]1c1cccc(OC)c1 ZINC000028108602 169152890 /nfs/dbraw/zinc/15/28/90/169152890.db2.gz CDBKSCIFVPNNTJ-CVEARBPZSA-N 1 0 247.382 3.673 1 0 BHAFRO CCC[NH+](CCC)[C@H]1C[C@H]1c1cccc(OC)c1 ZINC000028108613 169152328 /nfs/dbraw/zinc/15/23/28/169152328.db2.gz CDBKSCIFVPNNTJ-HOTGVXAUSA-N 1 0 247.382 3.673 1 0 BHAFRO c1ccc(-c2ccc3c(c2)C[C@@H]2C[NH2+]C[C@H]3C2)cc1 ZINC000028472331 183379100 /nfs/dbraw/zinc/37/91/00/183379100.db2.gz MDGLXPGRXDKFKE-SUMWQHHRSA-N 1 0 249.357 3.603 1 0 BHAFRO c1ccc(-c2ccc3c(c2)C[C@H]2C[NH2+]C[C@@H]3C2)cc1 ZINC000028472334 183379777 /nfs/dbraw/zinc/37/97/77/183379777.db2.gz MDGLXPGRXDKFKE-DYVFJYSZSA-N 1 0 249.357 3.603 1 0 BHAFRO c1ccc(-c2cccc3c2[C@@H]2C[C@H]3C[NH2+]C2)cc1 ZINC000028528464 183381361 /nfs/dbraw/zinc/38/13/61/183381361.db2.gz WXTSGZNDVZORJW-UONOGXRCSA-N 1 0 235.330 3.528 1 0 BHAFRO c1ccc(-c2cccc3c2[C@H]2C[C@@H]3C[NH2+]C2)cc1 ZINC000028528465 183381106 /nfs/dbraw/zinc/38/11/06/183381106.db2.gz WXTSGZNDVZORJW-KGLIPLIRSA-N 1 0 235.330 3.528 1 0 BHAFRO C/C(=C\C[NH+](C)C)c1ccc2cc(O)ccc2c1 ZINC000028642428 187255734 /nfs/dbraw/zinc/25/57/34/187255734.db2.gz CAUBKGFLXMKVIN-XYOKQWHBSA-N 1 0 241.334 3.510 1 0 BHAFRO C[N@@H+]1[C@@H]2Cc3ccccc3C[C@@]1(C)c1ccccc12 ZINC000028757935 173204664 /nfs/dbraw/zinc/20/46/64/173204664.db2.gz PGYCMPKCOVLXAW-MSOLQXFVSA-N 1 0 249.357 3.687 1 0 BHAFRO C[NH+](C)[C@@H]1CC=C(c2c[nH]c3ccccc23)CC1 ZINC000028819430 172522107 /nfs/dbraw/zinc/52/21/07/172522107.db2.gz OLBSGDZXLHSPOR-CYBMUJFWSA-N 1 0 240.350 3.665 1 0 in-vivo BHAFRO Cc1ccccc1-c1cccc(CC[NH+](C)C)c1 ZINC000028821759 179237177 /nfs/dbraw/zinc/23/71/77/179237177.db2.gz HOMNPSYKSQTOHK-UHFFFAOYSA-N 1 0 239.362 3.766 1 0 in-vivo BHAFRO C[NH+](C)C[C@@H]1C[C@@H]1c1cccc2ccccc21 ZINC000028960233 172488447 /nfs/dbraw/zinc/48/84/47/172488447.db2.gz AEWPIBYOYSOWAL-BBRMVZONSA-N 1 0 225.335 3.505 1 0 BHAFRO CC[N@H+](C)C[C@H]1C[C@@H]1c1cccc2ccccc21 ZINC000028960267 169707586 /nfs/dbraw/zinc/70/75/86/169707586.db2.gz HPZAIKAZTLALFB-PBHICJAKSA-N 1 0 239.362 3.895 1 0 BHAFRO C[NH+](C)C[C@@H]1C[C@H]1c1ccc2ccccc2c1 ZINC000028960436 172488683 /nfs/dbraw/zinc/48/86/83/172488683.db2.gz HCOYSMZXQIWWOK-HOTGVXAUSA-N 1 0 225.335 3.505 1 0 BHAFRO CCCCn1c2ccccc2c2c[nH+]ccc21 ZINC000029062019 169034629 /nfs/dbraw/zinc/03/46/29/169034629.db2.gz CMUBQNNGGBWNQS-UHFFFAOYSA-N 1 0 224.307 3.990 1 0 BHAFRO [NH3+]C1CCC(C23CC4CC(CC(C4)C2)C3)CC1 ZINC000029135057 181341138 /nfs/dbraw/zinc/34/11/38/181341138.db2.gz IZHPVHOLDAYTRS-UHFFFAOYSA-N 1 0 233.399 3.720 1 0 BHAFRO [NH3+]C12C[C@@H]3C[C@H](C1)CC(C1CCCCC1)(C3)C2 ZINC000029135108 181336824 /nfs/dbraw/zinc/33/68/24/181336824.db2.gz WLPZAHQYMVQLHL-YPXDRJKUSA-N 1 0 233.399 3.864 1 0 BHAFRO c1ccc(C2([NH+]3CCCCC3)CCC2)cc1 ZINC000029216249 183387589 /nfs/dbraw/zinc/38/75/89/183387589.db2.gz JOQRWFDEJVAQKD-UHFFFAOYSA-N 1 0 215.340 3.552 1 0 BHAFRO CCC[N@@H+]1CCC[C@@]2(c3ccccc3)CC[C@@H]1C2 ZINC000029247135 169198926 /nfs/dbraw/zinc/19/89/26/169198926.db2.gz DVNGCJDPAPEETC-IAGOWNOFSA-N 1 0 243.394 3.983 1 0 BHAFRO NC1=[NH+][C@@H]2CCCCCCCCCC[C@@H]2S1 ZINC000029338208 181338811 /nfs/dbraw/zinc/33/88/11/181338811.db2.gz MCEJXYVWBFSGNW-NEPJUHHUSA-N 1 0 240.416 3.700 1 0 BHAFRO NC1=[NH+][C@H]2CCCCCCCCCC[C@@H]2S1 ZINC000029338212 181339544 /nfs/dbraw/zinc/33/95/44/181339544.db2.gz MCEJXYVWBFSGNW-RYUDHWBXSA-N 1 0 240.416 3.700 1 0 BHAFRO NC1=[NH+][C@@H]2CCCCCCCCCC[C@H]2S1 ZINC000029338216 181338648 /nfs/dbraw/zinc/33/86/48/181338648.db2.gz MCEJXYVWBFSGNW-VXGBXAGGSA-N 1 0 240.416 3.700 1 0 BHAFRO NC1=[NH+][C@H]2CCCCCCCCCC[C@H]2S1 ZINC000029338219 181338822 /nfs/dbraw/zinc/33/88/22/181338822.db2.gz MCEJXYVWBFSGNW-NWDGAFQWSA-N 1 0 240.416 3.700 1 0 BHAFRO CC[C@@H]1C[C@@]2(C)c3ccccc3C[C@H]([C@@H]2C)[N@@H+]1C ZINC000029481004 171124339 /nfs/dbraw/zinc/12/43/39/171124339.db2.gz OWBORVXXMMDEAN-LBRJOISOSA-N 1 0 243.394 3.619 1 0 BHAFRO C[N@@H+]1CC[C@@]2(C(C)(C)C)C[C@@H]1Cc1ccccc12 ZINC000029481476 173137940 /nfs/dbraw/zinc/13/79/40/173137940.db2.gz AIFOYIFTUNZIKU-WMLDXEAASA-N 1 0 243.394 3.621 1 0 BHAFRO C[NH2+][C@@]12CC=CC[C@H]1C[C@@H](C)c1ccccc12 ZINC000029567665 173441510 /nfs/dbraw/zinc/44/15/10/173441510.db2.gz DYWTYZQHULDNCR-WWGRRREGSA-N 1 0 227.351 3.575 1 0 BHAFRO CC[NH2+][C@]12CCCC[C@@H]1CCc1ccccc12 ZINC000029569754 170170168 /nfs/dbraw/zinc/17/01/68/170170168.db2.gz DGBRGNBZYYODJF-GDBMZVCRSA-N 1 0 229.367 3.628 1 0 BHAFRO CC[NH2+][C@@]12CCCC[C@H]1CCc1ccccc12 ZINC000029569757 170155830 /nfs/dbraw/zinc/15/58/30/170155830.db2.gz DGBRGNBZYYODJF-HOCLYGCPSA-N 1 0 229.367 3.628 1 0 BHAFRO CC[NH2+][C@@]12CCCC[C@@H]1CSc1ccccc12 ZINC000029571251 170155725 /nfs/dbraw/zinc/15/57/25/170155725.db2.gz LOQRDENWDVBHOC-DOMZBBRYSA-N 1 0 247.407 3.787 1 0 BHAFRO CC[NH2+][C@]12CCCC[C@@H]1CSc1ccccc12 ZINC000029571253 170170876 /nfs/dbraw/zinc/17/08/76/170170876.db2.gz LOQRDENWDVBHOC-IUODEOHRSA-N 1 0 247.407 3.787 1 0 BHAFRO CC[NH2+][C@@]12CCCC[C@H]1CSc1ccccc12 ZINC000029571255 170156467 /nfs/dbraw/zinc/15/64/67/170156467.db2.gz LOQRDENWDVBHOC-WFASDCNBSA-N 1 0 247.407 3.787 1 0 BHAFRO C[NH2+][C@@]12CCCC[C@H]1C[C@@H](C)c1ccccc12 ZINC000029571811 173441239 /nfs/dbraw/zinc/44/12/39/173441239.db2.gz LATMEMFFKNJSDV-WWGRRREGSA-N 1 0 229.367 3.799 1 0 BHAFRO C[N@@H+]1[C@@H]2Cc3ccccc3[C@@]1(C)[C@H]1CCCC[C@H]21 ZINC000034614599 173204980 /nfs/dbraw/zinc/20/49/80/173204980.db2.gz LGEKADIHPOTMRU-LLLHUVSDSA-N 1 0 241.378 3.578 1 0 BHAFRO [NH3+]C[C@H]1C[C@@H]1c1ccc(-c2ccc(F)cc2)cc1 ZINC000034893383 181468494 /nfs/dbraw/zinc/46/84/94/181468494.db2.gz BZFIBHPMGCECTH-GDBMZVCRSA-N 1 0 241.309 3.555 1 0 BHAFRO C[C@@H](c1ccc(Cl)cc1)[C@@H]1CCCC[NH2+]1 ZINC000035090364 176014593 /nfs/dbraw/zinc/01/45/93/176014593.db2.gz BMRJUXFHOOHDBF-GWCFXTLKSA-N 1 0 223.747 3.586 1 0 in-vivo BHAFRO C[C@H](c1ccc(Cl)cc1)[C@@H]1CCCC[NH2+]1 ZINC000035090366 177033070 /nfs/dbraw/zinc/03/30/70/177033070.db2.gz BMRJUXFHOOHDBF-MFKMUULPSA-N 1 0 223.747 3.586 1 0 in-vivo BHAFRO C[C@@H](c1ccc(Cl)cc1)[C@H]1CCCC[NH2+]1 ZINC000035090368 176014628 /nfs/dbraw/zinc/01/46/28/176014628.db2.gz BMRJUXFHOOHDBF-GXFFZTMASA-N 1 0 223.747 3.586 1 0 in-vivo BHAFRO C[C@H](c1ccc(Cl)cc1)[C@H]1CCCC[NH2+]1 ZINC000035090370 177032730 /nfs/dbraw/zinc/03/27/30/177032730.db2.gz BMRJUXFHOOHDBF-ZWNOBZJWSA-N 1 0 223.747 3.586 1 0 in-vivo BHAFRO C[NH+](C)[C@@H]1CC[C@@H](c2c[nH]c3cc(F)ccc32)C1 ZINC000038436760 172529160 /nfs/dbraw/zinc/52/91/60/172529160.db2.gz CGGMFFCJZMGDBV-ZYHUDNBSSA-N 1 0 246.329 3.505 1 0 BHAFRO C[NH+](C)[C@H]1CC[C@@H](c2c[nH]c3c2cccc3F)C1 ZINC000038919176 172541199 /nfs/dbraw/zinc/54/11/99/172541199.db2.gz IZSJBPYSEIJUIT-MNOVXSKESA-N 1 0 246.329 3.505 1 0 BHAFRO c1csc([C@@H](NC2=[NH+]CCCCC2)C2CC2)c1 ZINC000039200603 183521380 /nfs/dbraw/zinc/52/13/80/183521380.db2.gz TWDVKGNBRDQESA-AWEZNQCLSA-N 1 0 248.395 3.761 1 0 BHAFRO c1ccc([C@H]2c3ccccc3[C@@H]3CC[NH2+]C[C@@H]32)cc1 ZINC000039223538 183434321 /nfs/dbraw/zinc/43/43/21/183434321.db2.gz BREMVKXMHGWYKJ-SZMVWBNQSA-N 1 0 249.357 3.525 1 0 BHAFRO CC[C@@H]1C[C@]2(C)c3ccccc3C[C@@H]([C@@H]2C)[N@@H+]1C ZINC000040375183 171143288 /nfs/dbraw/zinc/14/32/88/171143288.db2.gz OWBORVXXMMDEAN-YVVXQTMVSA-N 1 0 243.394 3.619 1 0 BHAFRO Cc1ccccc1O[C@H]1C[C@H]([NH3+])c2ccccc21 ZINC000040423069 179314439 /nfs/dbraw/zinc/31/44/39/179314439.db2.gz VQMGCAXPAOTPQE-HOCLYGCPSA-N 1 0 239.318 3.519 1 0 in-vivo BHAFRO CCCNc1[nH+]ccc2[nH]c3ccccc3c21 ZINC000040845343 169296701 /nfs/dbraw/zinc/29/67/01/169296701.db2.gz QMHBXWJLIZCXMT-UHFFFAOYSA-N 1 0 225.295 3.538 1 0 BHAFRO CCCC[C@]1(c2ccc3[nH]ccc3c2)CC[NH2+]C1 ZINC000040873973 169015999 /nfs/dbraw/zinc/01/59/99/169015999.db2.gz FIIZGBLPZZYXCS-INIZCTEOSA-N 1 0 242.366 3.589 1 0 investigational BHAFRO CCCOc1ccc2cc(C[C@@H](C)[NH3+])ccc2c1 ZINC000040893817 169323610 /nfs/dbraw/zinc/32/36/10/169323610.db2.gz CRXAYNAYXGFRGO-GFCCVEGCSA-N 1 0 243.350 3.518 1 0 in-vivo BHAFRO CCCOc1ccc2cc(C[C@H](C)[NH3+])ccc2c1 ZINC000040893820 169323077 /nfs/dbraw/zinc/32/30/77/169323077.db2.gz CRXAYNAYXGFRGO-LBPRGKRZSA-N 1 0 243.350 3.518 1 0 in-vivo BHAFRO Cc1ccc(CCCC[NH+]2CCCCC2)cc1 ZINC000045255217 187434419 /nfs/dbraw/zinc/43/44/19/187434419.db2.gz ZJZNOPQUDXUEDU-UHFFFAOYSA-N 1 0 231.383 3.804 1 0 in-vivo BHAFRO CC1(C)[C@@H]2C[C@H]1c1[nH+]c3ccccc3c(N)c1C2 ZINC000045256480 187269294 /nfs/dbraw/zinc/26/92/94/187269294.db2.gz GTSFQBURACAVFO-CABZTGNLSA-N 1 0 238.334 3.503 1 0 BHAFRO COc1cc2cc(C)nc3cc(C)oc(c1)c23 ZINC000045347811 175026393 /nfs/dbraw/zinc/02/63/93/175026393.db2.gz DNEYAPWOPSUTSF-UHFFFAOYSA-N 1 0 227.263 3.606 1 0 BHAFRO CC[NH2+][C@@H](CC)Cc1ccc(SCC)cc1 ZINC000048998237 170143690 /nfs/dbraw/zinc/14/36/90/170143690.db2.gz FXAXBZLCZVSQJT-ZDUSSCGKSA-N 1 0 237.412 3.729 1 0 in-vivo BHAFRO CC[NH2+][C@H](CC)Cc1ccc(SCC)cc1 ZINC000048998238 170161048 /nfs/dbraw/zinc/16/10/48/170161048.db2.gz FXAXBZLCZVSQJT-CYBMUJFWSA-N 1 0 237.412 3.729 1 0 in-vivo BHAFRO CCC[NH2+][C@@H](CC)Cc1ccc(SC)cc1 ZINC000048998364 169278409 /nfs/dbraw/zinc/27/84/09/169278409.db2.gz BVNCGPDTVNALJQ-ZDUSSCGKSA-N 1 0 237.412 3.729 1 0 in-vivo BHAFRO CCC[NH2+][C@H](CC)Cc1ccc(SC)cc1 ZINC000048998365 169288110 /nfs/dbraw/zinc/28/81/10/169288110.db2.gz BVNCGPDTVNALJQ-CYBMUJFWSA-N 1 0 237.412 3.729 1 0 in-vivo BHAFRO C[NH+](C)[C@H]1CC[C@H](c2c[nH]c3cccc(F)c32)C1 ZINC000064393093 172541650 /nfs/dbraw/zinc/54/16/50/172541650.db2.gz XOEYYOYWTDHCHM-QWRGUYRKSA-N 1 0 246.329 3.505 1 0 BHAFRO C[NH+](C)[C@@H]1CC[C@@H](c2c[nH]c3cccc(F)c32)C1 ZINC000064393094 172528982 /nfs/dbraw/zinc/52/89/82/172528982.db2.gz XOEYYOYWTDHCHM-GHMZBOCLSA-N 1 0 246.329 3.505 1 0 BHAFRO CCCCn1c(N)[nH+]cc1-c1ccc(Cl)cc1 ZINC000066101964 169033000 /nfs/dbraw/zinc/03/30/00/169033000.db2.gz FLDXESSIVQVVAJ-UHFFFAOYSA-N 1 0 249.745 3.586 1 0 BHAFRO C[C@@H]1[C@H]2C[C@@H](C[C@H]1[NH2+]C1CCCCC1)C2(C)C ZINC000066156334 177435570 /nfs/dbraw/zinc/43/55/70/177435570.db2.gz HBBHSCFPAWVREO-AYRXBEOTSA-N 1 0 235.415 3.979 1 0 BHAFRO CC[NH+](CC)CCCc1c[nH]c2ccc(F)cc12 ZINC000066258844 169776635 /nfs/dbraw/zinc/77/66/35/169776635.db2.gz HOTFFUYSAGCIFI-UHFFFAOYSA-N 1 0 248.345 3.581 1 0 BHAFRO CCCC[NH2+]CCCc1c[nH]c2ccc(F)cc12 ZINC000066262197 168866435 /nfs/dbraw/zinc/86/64/35/168866435.db2.gz MQFZSQWLAAKTRJ-UHFFFAOYSA-N 1 0 248.345 3.629 1 0 BHAFRO c1ccc(C2([NH+]3CCCCC3)CCCCC2)nc1 ZINC000071329172 183389591 /nfs/dbraw/zinc/38/95/91/183389591.db2.gz XOYHYXWCQCHIJH-UHFFFAOYSA-N 1 0 244.382 3.727 1 0 BHAFRO CC(C)CNc1nc(-c2ccc(Cl)cc2)c[nH]1 ZINC000072112319 167019985 /nfs/dbraw/zinc/01/99/85/167019985.db2.gz BGECHNMRJKBIBX-UHFFFAOYSA-N 1 0 249.745 3.798 1 0 BHAFRO CCC(C)(C)c1[nH]c2ccccc2c1CC[NH2+]C ZINC000072122993 168306023 /nfs/dbraw/zinc/30/60/23/168306023.db2.gz OMHHVTKNDWGWRP-UHFFFAOYSA-N 1 0 244.382 3.617 1 0 BHAFRO Cc1cc[n+](C2CCCCC2)c2ccccc12 ZINC000072138232 178309356 /nfs/dbraw/zinc/30/93/56/178309356.db2.gz NMXXSTLMLHSQGU-UHFFFAOYSA-N 1 0 226.343 3.941 1 0 BHAFRO C/C(=C\C[NH+]1CCCCC1)c1ccccc1 ZINC000073160699 188131487 /nfs/dbraw/zinc/13/14/87/188131487.db2.gz RQJYQASRUHVIRB-GXDHUFHOSA-N 1 0 215.340 3.576 1 0 BHAFRO COc1ccc(/C(C)=C/C[NH+]2CCCCC2)cc1 ZINC000073160701 175045576 /nfs/dbraw/zinc/04/55/76/175045576.db2.gz VYPAUOXOTNEZEQ-GXDHUFHOSA-N 1 0 245.366 3.584 1 0 BHAFRO COc1cccc(/C(C)=C/C[NH+]2CCCCC2)c1 ZINC000073160706 175239857 /nfs/dbraw/zinc/23/98/57/175239857.db2.gz CQCTZULDBSECDK-NTEUORMPSA-N 1 0 245.366 3.584 1 0 BHAFRO CC12C[C@@H]3CC([NH3+])(C[C@H](C1)c1ccccc13)C2 ZINC000073224802 188306784 /nfs/dbraw/zinc/30/67/84/188306784.db2.gz MAKWIUZPRKKTNB-RJAIZQQDSA-N 1 0 227.351 3.549 1 0 BHAFRO C[NH2+]C12C[C@H]3CC(C)(C[C@@H](C1)c1ccccc13)C2 ZINC000073224805 173322233 /nfs/dbraw/zinc/32/22/33/173322233.db2.gz ZNIYFCIQSWTUJU-ZPVISIIKSA-N 1 0 241.378 3.810 1 0 BHAFRO CCC[NH+]1CCC(n2ccc3ccccc32)CC1 ZINC000079614427 169190830 /nfs/dbraw/zinc/19/08/30/169190830.db2.gz GILILHAGYRMOAM-UHFFFAOYSA-N 1 0 242.366 3.688 1 0 BHAFRO C[N@@H+]1[C@@H]2Cc3ccccc3[C@@]1(C)[C@H]1CCCC[C@@H]21 ZINC000082110829 173205248 /nfs/dbraw/zinc/20/52/48/173205248.db2.gz LGEKADIHPOTMRU-XBVQOTNRSA-N 1 0 241.378 3.578 1 0 BHAFRO CC(C)=CCn1cc(C[NH+](C)C)c2ccccc21 ZINC000084704905 187285548 /nfs/dbraw/zinc/28/55/48/187285548.db2.gz USBUQYKBFVHWHJ-UHFFFAOYSA-N 1 0 242.366 3.669 1 0 BHAFRO CCCCCCc1ccc(-c2c[nH]c(N)[nH+]2)cc1 ZINC000084731562 168680210 /nfs/dbraw/zinc/68/02/10/168680210.db2.gz AICYMJTWPXTHDG-UHFFFAOYSA-N 1 0 243.354 3.782 1 0 BHAFRO CC=C=CC[N@H+](C)[C@@H]1CCCc2ccccc21 ZINC000095553021 168191306 /nfs/dbraw/zinc/19/13/06/168191306.db2.gz WTDLQMOJUSRDRW-QDYDJEJISA-N 1 0 227.351 3.727 1 0 BHAFRO Cc1cccc2c1C[N@H+](C)C[C@@H]2c1ccccc1 ZINC000095562345 179216432 /nfs/dbraw/zinc/21/64/32/179216432.db2.gz SUYOCKAQLJWIGF-QGZVFWFLSA-N 1 0 237.346 3.572 1 0 BHAFRO Cc1cccc2c1C[N@H+](C)C[C@H]2c1ccccc1 ZINC000095562346 179216038 /nfs/dbraw/zinc/21/60/38/179216038.db2.gz SUYOCKAQLJWIGF-KRWDZBQOSA-N 1 0 237.346 3.572 1 0 BHAFRO Cc1cccc2c1[C@H](c1ccccc1)C[N@@H+](C)C2 ZINC000095563452 179224277 /nfs/dbraw/zinc/22/42/77/179224277.db2.gz PUACBDCIAIMRLD-INIZCTEOSA-N 1 0 237.346 3.572 1 0 BHAFRO Cc1cccc2c1[C@@H](c1ccccc1)C[N@@H+](C)C2 ZINC000095563453 179224577 /nfs/dbraw/zinc/22/45/77/179224577.db2.gz PUACBDCIAIMRLD-MRXNPFEDSA-N 1 0 237.346 3.572 1 0 BHAFRO Clc1ccc([C@@H]2CC=CC[NH2+]C2)cc1Cl ZINC000095581248 180584692 /nfs/dbraw/zinc/58/46/92/180584692.db2.gz PMLBVCPRUZMORG-SNVBAGLBSA-N 1 0 242.149 3.627 1 0 BHAFRO Cc1cc([C@@H]2CC=CC[N@@H+](C)C2)ccc1Cl ZINC000095583548 178239124 /nfs/dbraw/zinc/23/91/24/178239124.db2.gz MMBDWDAKDCKUAX-CYBMUJFWSA-N 1 0 235.758 3.624 1 0 BHAFRO Cc1cc([C@H]2CC=CC[N@@H+](C)C2)ccc1Cl ZINC000095583549 178263990 /nfs/dbraw/zinc/26/39/90/178263990.db2.gz MMBDWDAKDCKUAX-ZDUSSCGKSA-N 1 0 235.758 3.624 1 0 BHAFRO CCC[NH+]1CCC(c2cccc(C)c2)CC1 ZINC000095588665 169191291 /nfs/dbraw/zinc/19/12/91/169191291.db2.gz PCSPFNDDZANTMS-UHFFFAOYSA-N 1 0 217.356 3.584 1 0 BHAFRO CC=C=CC[N@H+](C)[C@H]1CCCc2ccccc21 ZINC000095614789 168191068 /nfs/dbraw/zinc/19/10/68/168191068.db2.gz WTDLQMOJUSRDRW-OAHDRGBVSA-N 1 0 227.351 3.727 1 0 BHAFRO [NH2+]=C1C[C@@H](c2ccccc2)c2ccccc2N1 ZINC000096908690 181206251 /nfs/dbraw/zinc/20/62/51/181206251.db2.gz ZIEPGDHLBJIXNE-ZDUSSCGKSA-N 1 0 222.291 3.611 1 0 BHAFRO [NH2+]=C1C[C@H](c2ccccc2)c2ccccc2N1 ZINC000096908691 181206176 /nfs/dbraw/zinc/20/61/76/181206176.db2.gz ZIEPGDHLBJIXNE-CYBMUJFWSA-N 1 0 222.291 3.611 1 0 BHAFRO C[C@H]1C[C@@H]2C[N@@H+]3C4=CCCC[C@]4(C)CC[C@@]3(C1)O2 ZINC000136932895 177352410 /nfs/dbraw/zinc/35/24/10/177352410.db2.gz QMPWQRJTYXYLLG-XNISGKROSA-N 1 0 247.382 3.681 1 0 BHAFRO CCC(=O)CC/C=C/C=C/C1=[NH+][C@H](C)C=CC=C1 ZINC000143670001 168199101 /nfs/dbraw/zinc/19/91/01/168199101.db2.gz YHYHJUHRELVMJW-WCPNHCKHSA-N 1 0 243.350 3.814 1 0 BHAFRO CCC(=O)CC/C=C/C=C/C1=[NH+][C@@H](C)C=CC=C1 ZINC000143670175 168198967 /nfs/dbraw/zinc/19/89/67/168198967.db2.gz YHYHJUHRELVMJW-JJJKBCINSA-N 1 0 243.350 3.814 1 0 BHAFRO COc1ccc(Cl)c2cc(C[NH+](C)C)ccc12 ZINC000169324702 175118969 /nfs/dbraw/zinc/11/89/69/175118969.db2.gz WEUNHXSMBNCWDQ-UHFFFAOYSA-N 1 0 249.741 3.563 1 0 BHAFRO CCC[NH2+]CCCCc1c(C)cc(C)c(O)c1C ZINC000169327723 169256880 /nfs/dbraw/zinc/25/68/80/169256880.db2.gz KZSWWVUUUNSOCR-UHFFFAOYSA-N 1 0 249.398 3.640 1 0 BHAFRO [NH3+][C@H]1C[C@@H]2CCCC[C@H]2C[C@H]1c1ccccc1 ZINC000169344336 181658803 /nfs/dbraw/zinc/65/88/03/181658803.db2.gz WLYIQVUZQRWOSU-VGWMRTNUSA-N 1 0 229.367 3.698 1 0 BHAFRO C[N@H+]1[C@@]2(C)c3ccccc3[C@]1(C)[C@@H]1CCCC[C@@H]12 ZINC000169365263 173208369 /nfs/dbraw/zinc/20/83/69/173208369.db2.gz IUXYFUGTQWYCGM-BVLIXSNISA-N 1 0 241.378 3.882 1 0 BHAFRO CC[n+]1c(C)cc2c3ccccc3sc2c1C ZINC000000363798 188273476 /nfs/dbraw/zinc/27/34/76/188273476.db2.gz ASWPGNYOGPUEFE-UHFFFAOYSA-N 1 0 242.367 3.979 3 0 BHAFRO CC[n+]1c(C)sc2c3ccsc3ccc21 ZINC000000370081 529460163 /nfs/dbraw/zinc/46/01/63/529460163.db2.gz NHIQZLXROCGXAB-UHFFFAOYSA-N 1 0 234.369 3.732 3 0 BHAFRO