smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C1CC[NH+](Cc2cccc(OC[C@@H](O)CN3CC[NH+](CC)CC3)c2)CC1 ZINC000020535147 520576382 /nfs/dbraw/zinc/57/63/82/520576382.db2.gz AMJBBQVULPPKGC-QFIPXVFZSA-N 2 0 433.593 1.839 50 0 IDAARP CCN(CC[NH+](CC)CC)Cc1ccc(OC)c(OC[C@H](O)CN2CC[NH+](C)CC2)c1 ZINC000020295912 520644706 /nfs/dbraw/zinc/64/47/06/520644706.db2.gz PGDDPKSDHWBXCY-JOCHJYFZSA-N 2 0 436.641 1.846 50 0 IDAARP COc1ccc(C[N@H+](C)CCc2ccccn2)cc1OC[C@H](O)CN1CC[NH+](C)CC1 ZINC000020776442 524004117 /nfs/dbraw/zinc/00/41/17/524004117.db2.gz BERYRQSPPGXEHE-JOCHJYFZSA-N 2 0 428.577 1.752 50 0 IDAARP COc1ccccc1C[N@@H+]1CCC[C@H](CN(CC[NH+](C)C)C(=O)CN2CCOC2=O)C1 ZINC000012432638 524449138 /nfs/dbraw/zinc/44/91/38/524449138.db2.gz CANLMOCJWGDPJB-IBGZPJMESA-N 2 0 432.565 1.750 50 0 IDAARP COc1cccc(C[N@H+]2CCc3nnc(CNC(=O)[C@H]4CCC[NH+](C)C4)n3CC2)c1OC ZINC000014957128 556462664 /nfs/dbraw/zinc/46/26/64/556462664.db2.gz SDUXJKUQQWZWED-SFHVURJKSA-N 2 0 442.564 1.312 50 0 IDAARP C[C@@H]1CCC[C@H](C)[N@H+]1CCN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1cccs1 ZINC000045945511 557554002 /nfs/dbraw/zinc/55/40/02/557554002.db2.gz KMRDHMXGSDUSPS-HDICACEKSA-N 2 0 442.651 1.824 50 0 IDAARP Cc1cc(C)c(S(=O)(=O)N(CCC[NH+]2CCCC2)CC(=O)N2CC[NH2+]CC2)cc1C ZINC000045974739 557556653 /nfs/dbraw/zinc/55/66/53/557556653.db2.gz SZDYZKHRBGZWTE-UHFFFAOYSA-N 2 0 436.622 1.520 50 0 IDAARP O=C(NC[C@H](c1ccccc1)[NH+]1CCCCCC1)c1cn(CCN2CC[NH2+]CC2)nn1 ZINC000670461920 569461204 /nfs/dbraw/zinc/46/12/04/569461204.db2.gz VPQRKSPVMDBGBW-JOCHJYFZSA-N 2 0 425.581 1.530 50 0 IDAARP CC(C)(CN1CCOCC1)C[N@@H+]1CC[C@@H](N2CC[NH+](CCc3ccccc3)CC2)[C@H](O)C1 ZINC000020774826 519234228 /nfs/dbraw/zinc/23/42/28/519234228.db2.gz IPENFWJDWFSHAD-JWQCQUIFSA-N 2 0 444.664 1.640 50 0 IDAARP CC(=O)Nc1cccc(C(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@H+]2CCCC[C@H]2C)c1 ZINC000035422042 519736224 /nfs/dbraw/zinc/73/62/24/519736224.db2.gz YQQKRLROJYBWLG-LJQANCHMSA-N 2 0 443.592 1.784 50 0 IDAARP CC[NH+](CC)CCN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(C(C)C)cc1 ZINC000035401376 520644661 /nfs/dbraw/zinc/64/46/61/520644661.db2.gz HWLYVRAVJAUTML-UHFFFAOYSA-N 2 0 438.638 1.964 50 0 IDAARP COc1cc(C[NH2+]CCCOc2cccnc2)ccc1OC[C@@H](O)C[NH+]1CCC(O)CC1 ZINC000012195488 522449347 /nfs/dbraw/zinc/44/93/47/522449347.db2.gz BWYNJRMXQRSAMJ-NRFANRHFSA-N 2 0 445.560 1.845 50 0 IDAARP COc1cc(C[NH2+]CCN2CCNC2=O)ccc1OC[C@@H](O)C[N@H+](C)C1CCCCC1 ZINC000012718048 522451103 /nfs/dbraw/zinc/45/11/03/522451103.db2.gz PZDOCTGWZLXXRO-FQEVSTJZSA-N 2 0 434.581 1.814 50 0 IDAARP COc1cc(C[NH2+]CCCOc2cccnc2)ccc1OC[C@H](O)C[NH+]1CCC(O)CC1 ZINC000012195493 522451296 /nfs/dbraw/zinc/45/12/96/522451296.db2.gz BWYNJRMXQRSAMJ-OAQYLSRUSA-N 2 0 445.560 1.845 50 0 IDAARP COc1cc(C[NH2+]CCSc2nc[nH]n2)ccc1OC[C@@H](O)C[NH+]1CCSCC1 ZINC000012457536 522454047 /nfs/dbraw/zinc/45/40/47/522454047.db2.gz DJSDIQIIGBVMRL-INIZCTEOSA-N 2 0 439.607 1.484 50 0 IDAARP COC(=O)C1CC[NH+](C[C@H](O)COc2ccc(C[NH2+]CCN3CCCCC3)cc2)CC1 ZINC000020909417 522915995 /nfs/dbraw/zinc/91/59/95/522915995.db2.gz FOAYCZAQWZITSC-QFIPXVFZSA-N 2 0 433.593 1.887 50 0 IDAARP COc1ccc(C[NH2+]CCOc2cccnc2)c(OC[C@@H](O)CN2CC[NH+](C)CC2)c1 ZINC000020540320 524070928 /nfs/dbraw/zinc/07/09/28/524070928.db2.gz IZUVLMWFOUVMSK-FQEVSTJZSA-N 2 0 430.549 1.246 50 0 IDAARP COc1ccccc1/C=C/C[N@H+]1CCc2nnc(CNC(=O)[C@H]3CCC[NH+](C)C3)n2CC1 ZINC000012148766 524318669 /nfs/dbraw/zinc/31/86/69/524318669.db2.gz FAPVEGGLRXKIHW-IEJURRBGSA-N 2 0 438.576 1.816 50 0 IDAARP COc1cccc(C[N@H+]2CCc3nnc(CNC(=O)[C@@H]4CCC[NH+](C)C4)n3CC2)c1OC ZINC000014957124 556462642 /nfs/dbraw/zinc/46/26/42/556462642.db2.gz SDUXJKUQQWZWED-GOSISDBHSA-N 2 0 442.564 1.312 50 0 IDAARP C[NH+]1CCN(CCN(CCC(=O)N2CC[NH2+]CC2)C(=O)c2ccc(C(C)(C)C)cc2)CC1 ZINC000045966936 556689164 /nfs/dbraw/zinc/68/91/64/556689164.db2.gz ZHMDHZRIQPDBBI-UHFFFAOYSA-N 2 0 443.636 1.496 50 0 IDAARP CC[NH+]1CCN(CCCNC(=O)c2sc3ncnc(N4CC[NH+](C)CC4)c3c2C)CC1 ZINC000033048230 556744143 /nfs/dbraw/zinc/74/41/43/556744143.db2.gz ZYRPLXXLMXVTLF-UHFFFAOYSA-N 2 0 445.637 1.509 50 0 IDAARP CC[NH+](CC)CCN(C)Cc1ccc(OC[C@H](O)CN2CC[NH+](CC)CC2)c(OC)c1 ZINC000022920233 557047055 /nfs/dbraw/zinc/04/70/55/557047055.db2.gz IKIGHFYMUFITQU-JOCHJYFZSA-N 2 0 436.641 1.846 50 0 IDAARP O=C1C[C@H](N2CCCCC2)C(=O)N1c1ccc(N2C(=O)C[C@H](N3CCCCC3)C2=O)cc1 ZINC000000688187 557135863 /nfs/dbraw/zinc/13/58/63/557135863.db2.gz GEUXJOUPTCNTDK-PMACEKPBSA-N 2 0 438.528 1.922 50 0 IDAARP C[C@@H]1CCC[C@H](C)[N@H+]1CCN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccccc1 ZINC000045945492 557553964 /nfs/dbraw/zinc/55/39/64/557553964.db2.gz NQLKIRURRVSINS-BGYRXZFFSA-N 2 0 436.622 1.762 50 0 IDAARP CCn1c2c(C(=O)NCC[NH+]3CCCC3)cnn2c(=O)c2c1CC[N@H+](Cc1ccccc1)C2 ZINC000064835879 568968942 /nfs/dbraw/zinc/96/89/42/568968942.db2.gz NGSIUMQSFLBRIS-UHFFFAOYSA-N 2 0 448.571 1.900 50 0 IDAARP CC[C@@H]1CN(c2nc(C)nc(N3CC[N@H+](CCOC)[C@H](CC)C3)n2)CC[NH+]1CCOC ZINC000170598863 569142434 /nfs/dbraw/zinc/14/24/34/569142434.db2.gz PUCPNKSCNANVMW-WOJBJXKFSA-N 2 0 435.617 1.274 50 0 IDAARP CC(=O)Nc1ccc(C(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@H+]2CCCC[C@@H]2C)cc1 ZINC000035422029 519709496 /nfs/dbraw/zinc/70/94/96/519709496.db2.gz VMWPOVLBTVSULF-IBGZPJMESA-N 2 0 443.592 1.784 50 0 IDAARP CC[NH+](CC)CCN(C)C(=O)C[C@]1(c2cccc(F)c2)CC(=O)N(CC[NH+](C)C)C1=O ZINC000012034870 520639876 /nfs/dbraw/zinc/63/98/76/520639876.db2.gz XWLJMOABIOSCHN-HSZRJFAPSA-N 2 0 434.556 1.574 50 0 IDAARP CC[NH+]1CCN(C[C@@H](O)COc2ccc(C[NH2+]CCn3nc(C)cc3C)cc2OC)CC1 ZINC000020999332 521684741 /nfs/dbraw/zinc/68/47/41/521684741.db2.gz MHKNYXAOFJRAOJ-JOCHJYFZSA-N 2 0 445.608 1.676 50 0 IDAARP CC[NH+]1CCN(C[C@H](O)COc2ccc(C[NH2+]CCn3nc(C)cc3C)cc2OC)CC1 ZINC000020999333 521687395 /nfs/dbraw/zinc/68/73/95/521687395.db2.gz MHKNYXAOFJRAOJ-QFIPXVFZSA-N 2 0 445.608 1.676 50 0 IDAARP COc1cc(C[NH2+]CCCn2nc(C)cc2C)ccc1OC[C@@H](O)C[NH+]1CCC(O)CC1 ZINC000012592849 522450356 /nfs/dbraw/zinc/45/03/56/522450356.db2.gz KXWYFKRRAYVZGF-QFIPXVFZSA-N 2 0 446.592 1.885 50 0 IDAARP COc1cc(C[NH2+]CCOc2cccnc2)ccc1OC[C@H](O)C[NH+]1CCC(O)CC1 ZINC000012306593 522453395 /nfs/dbraw/zinc/45/33/95/522453395.db2.gz YLXZGJUPOCJOQU-HXUWFJFHSA-N 2 0 431.533 1.455 50 0 IDAARP COC(=O)C1CC[NH+](C[C@@H](O)COc2ccc(C[NH2+]Cc3[nH]nc4c3CCC4)cc2)CC1 ZINC000012299656 522915194 /nfs/dbraw/zinc/91/51/94/522915194.db2.gz JNCVODODFIYHNG-LJQANCHMSA-N 2 0 442.560 1.813 50 0 IDAARP COc1ccc(C[N@H+](C)CCn2nc(C)cc2C)cc1OC[C@H](O)CN1CC[NH+](C)CC1 ZINC000022913404 524005030 /nfs/dbraw/zinc/00/50/30/524005030.db2.gz WAFCTJUMCHLRCJ-JOCHJYFZSA-N 2 0 445.608 1.628 50 0 IDAARP COc1ccc(C[NH2+]CCc2scnc2C)c(OC[C@@H](O)CN2CC[NH+](C)CC2)c1 ZINC000020877890 524070821 /nfs/dbraw/zinc/07/08/21/524070821.db2.gz LFJUGDNWCPBHHP-IBGZPJMESA-N 2 0 434.606 1.780 50 0 IDAARP COc1ccc(OC[C@@H](O)C[NH+]2CCC(O)CC2)c(CN2CC[NH+](CC3CC3)CC2)c1 ZINC000022851464 524968425 /nfs/dbraw/zinc/96/84/25/524968425.db2.gz ZIIDNXGFRAEXTF-QFIPXVFZSA-N 2 0 433.593 1.419 50 0 IDAARP O[C@@H](COc1cccc(C[NH2+]CCN2CCOCC2)c1)C[N@@H+]1CCc2ccccc2C1 ZINC000020540720 527661139 /nfs/dbraw/zinc/66/11/39/527661139.db2.gz DVLJAOGQWHUWGC-XMMPIXPASA-N 2 0 425.573 1.906 50 0 IDAARP COc1cc(C[NH2+]CCc2nc(C)cc(C)n2)ccc1OC[C@@H](O)C[NH+]1CCC(O)CC1 ZINC000011661608 556343175 /nfs/dbraw/zinc/34/31/75/556343175.db2.gz UVTCNHXBDBPVHE-NRFANRHFSA-N 2 0 444.576 1.631 50 0 IDAARP CC[N@@H+]1CCC[C@H]1CN(CC[NH+](C)C)C(=O)c1cccc(S(=O)(=O)NCC2CC2)c1 ZINC000058305992 556779109 /nfs/dbraw/zinc/77/91/09/556779109.db2.gz LHAPGCZJXGVLTR-FQEVSTJZSA-N 2 0 436.622 1.863 50 0 IDAARP Cc1ccccc1S(=O)(=O)N(CCC[NH+]1CCCCC1)CCC(=O)N1CC[NH2+]CC1 ZINC000045945143 557553669 /nfs/dbraw/zinc/55/36/69/557553669.db2.gz LNDQJBQJWZKSHA-UHFFFAOYSA-N 2 0 436.622 1.684 50 0 IDAARP C[C@H]1C[C@H](C)C[NH+](CCN(CCC(=O)N2CC[NH2+]CC2)S(=O)(=O)c2ccccc2)C1 ZINC000045945401 557553949 /nfs/dbraw/zinc/55/39/49/557553949.db2.gz CMLVZGJKMVGNKO-PMACEKPBSA-N 2 0 436.622 1.477 50 0 IDAARP Cc1cn2c(nc3c2c(=O)n(CC[NH+]2CCCCC2)c(=O)n3C)n1CC[NH+]1CCCCC1 ZINC000010271972 569580105 /nfs/dbraw/zinc/58/01/05/569580105.db2.gz ILBIRDFDNFMKAS-UHFFFAOYSA-N 2 0 441.580 1.430 50 0 IDAARP CC[N@@H+]1CCC[C@@H]1CN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(C)cc1C ZINC000021534318 521633220 /nfs/dbraw/zinc/63/32/20/521633220.db2.gz QLLXAXTTZZSBBU-HXUWFJFHSA-N 2 0 436.622 1.600 50 0 IDAARP COc1cc(C[N@H+](C)CCn2nc(C)cc2C)ccc1OC[C@H](O)C[NH+]1CCC(O)CC1 ZINC000012191803 522349469 /nfs/dbraw/zinc/34/94/69/522349469.db2.gz GWKVVWBRDFNIDQ-JOCHJYFZSA-N 2 0 446.592 1.837 50 0 IDAARP COc1cc(C[NH2+]CCc2ccc(O)cc2)ccc1OC[C@H](O)C[NH+]1CCC(O)CC1 ZINC000012701878 522457060 /nfs/dbraw/zinc/45/70/60/522457060.db2.gz MBSOYIQGJJBUQK-JOCHJYFZSA-N 2 0 430.545 1.930 50 0 IDAARP COC(=O)C1CC[NH+](C[C@@H](O)COc2ccc(C[NH2+]Cc3cn(C)nc3C)cc2)CC1 ZINC000012752432 522917683 /nfs/dbraw/zinc/91/76/83/522917683.db2.gz DNNUGPDPGWMPKP-OAQYLSRUSA-N 2 0 430.549 1.643 50 0 IDAARP COc1ccc(C[NH2+]CCn2nc(C)cc2C)cc1OC[C@@H](O)CN1CC[NH+](C)CC1 ZINC000020774841 524071436 /nfs/dbraw/zinc/07/14/36/524071436.db2.gz ACELVJZVUAHBAC-NRFANRHFSA-N 2 0 431.581 1.285 50 0 IDAARP COc1ccc(OC[C@H](O)C[NH+]2CCC(O)CC2)c(CN2CC[NH+](CC3CC3)CC2)c1 ZINC000022851462 524973341 /nfs/dbraw/zinc/97/33/41/524973341.db2.gz ZIIDNXGFRAEXTF-JOCHJYFZSA-N 2 0 433.593 1.419 50 0 IDAARP COc1cc(C[NH2+]CCc2cccc(C)n2)ccc1OC[C@H](O)C[NH+]1CCC(O)CC1 ZINC000011820786 556658546 /nfs/dbraw/zinc/65/85/46/556658546.db2.gz RXUTYXOITJPEMP-JOCHJYFZSA-N 2 0 429.561 1.927 50 0 IDAARP CC[N@@H+]1CCC[C@H]1CN(CCC(=O)N1CC[NH2+]CC1)C(=O)c1cc(OC)cc(OC)c1 ZINC000045966788 556689149 /nfs/dbraw/zinc/68/91/49/556689149.db2.gz VRCDFNBEJPGTCE-IBGZPJMESA-N 2 0 432.565 1.452 50 0 IDAARP COc1ccc(C[NH2+]CCSc2nccn2C)cc1OC[C@H](O)CN1CC[NH+](C)CC1 ZINC000019226549 556716944 /nfs/dbraw/zinc/71/69/44/556716944.db2.gz PCBIYRVCSOVIAK-LJQANCHMSA-N 2 0 449.621 1.298 50 0 IDAARP Cc1ccc(S(=O)(=O)N(CCC[NH+]2CCCCC2)CCC(=O)N2CC[NH2+]CC2)cc1 ZINC000045945104 557553418 /nfs/dbraw/zinc/55/34/18/557553418.db2.gz GVENUZIBHYCJEO-UHFFFAOYSA-N 2 0 436.622 1.684 50 0 IDAARP O=C(CCN(CCC[NH+]1CCCCC1)S(=O)(=O)c1cccc(F)c1)N1CC[NH2+]CC1 ZINC000045945138 557553468 /nfs/dbraw/zinc/55/34/68/557553468.db2.gz RKHAXFSTGJMSHE-UHFFFAOYSA-N 2 0 440.585 1.514 50 0 IDAARP C[C@H]1CCCC[N@@H+]1CCN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1cccs1 ZINC000045945264 557553875 /nfs/dbraw/zinc/55/38/75/557553875.db2.gz ILQVCMFABPTSFD-KRWDZBQOSA-N 2 0 428.624 1.435 50 0 IDAARP CC(C)c1ccc(S(=O)(=O)N(CCC[NH+]2CCCC2)CC(=O)N2CC[NH2+]CC2)cc1 ZINC000045974729 557556744 /nfs/dbraw/zinc/55/67/44/557556744.db2.gz SVBYNGKHKCHFTL-UHFFFAOYSA-N 2 0 436.622 1.718 50 0 IDAARP CC[N@@H+]1CCC[C@H]1CN(CC(=O)N1CC[NH2+]CC1)C(=O)c1ccc(Br)cc1 ZINC000015864133 569458858 /nfs/dbraw/zinc/45/88/58/569458858.db2.gz HMRVYEVVWINJNW-SFHVURJKSA-N 2 0 437.382 1.807 50 0 IDAARP CC[N@@H+]1CCC[C@@H]1CN(CC(=O)N1CC[NH2+]CC1)C(=O)c1ccc(Br)cc1 ZINC000015864132 569458867 /nfs/dbraw/zinc/45/88/67/569458867.db2.gz HMRVYEVVWINJNW-GOSISDBHSA-N 2 0 437.382 1.807 50 0 IDAARP CC(=O)Nc1cccc(C(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@H+]2CCCC[C@@H]2C)c1 ZINC000035422043 519735940 /nfs/dbraw/zinc/73/59/40/519735940.db2.gz YQQKRLROJYBWLG-IBGZPJMESA-N 2 0 443.592 1.784 50 0 IDAARP CC[N@@H+]1CCC[C@@H]1CN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1cc(C)ccc1C ZINC000035401379 521633308 /nfs/dbraw/zinc/63/33/08/521633308.db2.gz JTVVIRJUAJCZGE-HXUWFJFHSA-N 2 0 436.622 1.600 50 0 IDAARP CC[NH+]1CCN(C[C@H](O)COc2ccc(C[N@H+](C)CCn3ccnc3C)cc2OC)CC1 ZINC000020599673 521686563 /nfs/dbraw/zinc/68/65/63/521686563.db2.gz YNDSQSMWGQDOAR-QFIPXVFZSA-N 2 0 445.608 1.709 50 0 IDAARP COc1cc(OC)cc(C(=O)N(CCC[NH+]2CCCCC2)CCC(=O)N2CC[NH2+]CC2)c1 ZINC000035422007 522844601 /nfs/dbraw/zinc/84/46/01/522844601.db2.gz WQKPHTLQASHAOV-UHFFFAOYSA-N 2 0 446.592 1.844 50 0 IDAARP COC(=O)C1CC[NH+](C[C@H](O)COc2ccc(C[NH2+]CCn3nc(C)cc3C)cc2)CC1 ZINC000012579726 522914282 /nfs/dbraw/zinc/91/42/82/522914282.db2.gz QITFCHMIBVEVPQ-QFIPXVFZSA-N 2 0 444.576 1.914 50 0 IDAARP COc1ccccc1C[N@@H+]1CCC[C@@H](CN(CC[NH+](C)C)C(=O)C2=NN(C)C(=O)CC2)C1 ZINC000012591545 524448590 /nfs/dbraw/zinc/44/85/90/524448590.db2.gz JMFRJCUOGQXKNO-LJQANCHMSA-N 2 0 443.592 1.906 50 0 IDAARP COc1ccc2c(c1)c(C[NH+]1CCC(C(=O)NCCN3CC[NH+](C)CC3)CC1)cn2C ZINC000035562271 525602064 /nfs/dbraw/zinc/60/20/64/525602064.db2.gz FEZWAMCSZNUAHG-UHFFFAOYSA-N 2 0 427.593 1.763 50 0 IDAARP OCC[NH+]1CCN(Cc2cccc(OC[C@H](O)C[N@@H+]3CCc4ccccc4C3)c2)CC1 ZINC000022851908 527554174 /nfs/dbraw/zinc/55/41/74/527554174.db2.gz ACRMZUVPFMGAPZ-XMMPIXPASA-N 2 0 425.573 1.595 50 0 IDAARP COC(=O)C1CC[NH+](C[C@@H](O)COc2cccc(C[NH2+]CCc3cnccn3)c2)CC1 ZINC000011879818 556372124 /nfs/dbraw/zinc/37/21/24/556372124.db2.gz ROUKPMXPFZQBRY-OAQYLSRUSA-N 2 0 428.533 1.434 50 0 IDAARP CCOc1ccccc1C[N@H+]1CCc2nnc(CNC(=O)[C@H]3CCC[NH+](C)C3)n2CC1 ZINC000012035475 556389512 /nfs/dbraw/zinc/38/95/12/556389512.db2.gz ZNRWWRRWOJIMRC-IBGZPJMESA-N 2 0 426.565 1.693 50 0 IDAARP COc1cc(C[NH2+]CCc2cccc(C)n2)ccc1OC[C@@H](O)C[NH+]1CCC(O)CC1 ZINC000011820785 556658561 /nfs/dbraw/zinc/65/85/61/556658561.db2.gz RXUTYXOITJPEMP-QFIPXVFZSA-N 2 0 429.561 1.927 50 0 IDAARP COc1ccc(CN2CC[NH+](CCO)CC2)cc1OC[C@H](O)C[N@H+](C)Cc1ccccc1 ZINC000019300688 556735190 /nfs/dbraw/zinc/73/51/90/556735190.db2.gz BTIYKQINZCWURQ-HSZRJFAPSA-N 2 0 443.588 1.677 50 0 IDAARP CN1CCN(NC(=O)Cc2csc(-c3ccc(C[NH+]4CCN(C)CC4)cc3)n2)CC1 ZINC000062048292 556767460 /nfs/dbraw/zinc/76/74/60/556767460.db2.gz HQMWWZHPIVLVTN-UHFFFAOYSA-N 2 0 428.606 1.379 50 0 IDAARP CC[N@@H+]1CCC[C@@H]1CN(CC[NH+](C)C)C(=O)c1cccc(S(=O)(=O)NCC2CC2)c1 ZINC000058305990 556778967 /nfs/dbraw/zinc/77/89/67/556778967.db2.gz LHAPGCZJXGVLTR-HXUWFJFHSA-N 2 0 436.622 1.863 50 0 IDAARP CC[NH+]1CCN(C[C@H](O)COc2cccc(C[NH2+]CCc3nc(C)cc(C)n3)c2)CC1 ZINC000020203608 556998058 /nfs/dbraw/zinc/99/80/58/556998058.db2.gz DOQCYPCTIFDXGM-QFIPXVFZSA-N 2 0 427.593 1.803 50 0 IDAARP Cc1ccc(S(=O)(=O)N(CC[N@H+]2CCCC[C@H]2C)CC(=O)N2CC[NH2+]CC2)cc1C ZINC000105856413 557511975 /nfs/dbraw/zinc/51/19/75/557511975.db2.gz WMMDFNINVZMBGP-HXUWFJFHSA-N 2 0 436.622 1.600 50 0 IDAARP Cc1ccc(S(=O)(=O)N(CCC[NH+]2CCCCC2)CC(=O)N2CC[NH2+]CC2)cc1C ZINC000045974710 557556662 /nfs/dbraw/zinc/55/66/62/557556662.db2.gz OFIHWHCIDAFONE-UHFFFAOYSA-N 2 0 436.622 1.602 50 0 IDAARP CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+] ZINC000004654927 562943445 /nfs/dbraw/zinc/94/34/45/562943445.db2.gz DTWANULJDRVTFI-NRFANRHFSA-N 3 0 435.613 1.034 50 0 in-vivo IDAARP CC[NH+]1CCN(C[C@H](O)COc2ccc(C[NH2+]CCc3cccnc3)cc2OC)CC1 ZINC000023374822 568613569 /nfs/dbraw/zinc/61/35/69/568613569.db2.gz DJTLUMCXBDFUKX-QFIPXVFZSA-N 2 0 428.577 1.800 50 0 IDAARP O=C(NCC1CC1)[C@H]1CCC[NH+](CC2(C[N@H+]3CCC[C@H](C(=O)NCC4CC4)C3)COC2)C1 ZINC000089598103 569159690 /nfs/dbraw/zinc/15/96/90/569159690.db2.gz ODJIDGNALLTFAK-VXKWHMMOSA-N 2 0 446.636 1.479 50 0 IDAARP Cc1cccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@H+]2CCCC[C@H]2C)c1 ZINC000230067622 569419829 /nfs/dbraw/zinc/41/98/29/569419829.db2.gz XVIRFDPGPQMXJM-HXUWFJFHSA-N 2 0 436.622 1.682 50 0 IDAARP CC(=O)Nc1ccc(C(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@H+]2CCCC[C@H]2C)cc1 ZINC000035422028 519709525 /nfs/dbraw/zinc/70/95/25/519709525.db2.gz VMWPOVLBTVSULF-LJQANCHMSA-N 2 0 443.592 1.784 50 0 IDAARP CCOC(=O)C1CC[NH+](Cc2cccc(OC[C@H](O)CN3CC[NH+](CC)CC3)c2)CC1 ZINC000020535150 520577326 /nfs/dbraw/zinc/57/73/26/520577326.db2.gz AMJBBQVULPPKGC-JOCHJYFZSA-N 2 0 433.593 1.839 50 0 IDAARP COc1cc(C[NH2+]CCN2CCNC2=O)ccc1OC[C@H](O)C[N@H+](C)C1CCCCC1 ZINC000012718050 522451574 /nfs/dbraw/zinc/45/15/74/522451574.db2.gz PZDOCTGWZLXXRO-HXUWFJFHSA-N 2 0 434.581 1.814 50 0 IDAARP COc1cc(NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]2CCC[NH2+]2)cc2ccccc21 ZINC000005210396 556037468 /nfs/dbraw/zinc/03/74/68/556037468.db2.gz VCBSBIGZWZKYIY-ROUUACIJSA-N 2 0 426.521 1.287 50 0 IDAARP COC[C@H](C)[NH+]1CCC2(CC1)C(=O)N(CC[NH+](C)C)C(=O)N2CCc1ccc(OC)cc1 ZINC000019227526 556716967 /nfs/dbraw/zinc/71/69/67/556716967.db2.gz WDNBXSAKQBGCCJ-IBGZPJMESA-N 2 0 446.592 1.933 50 0 IDAARP COc1ccc(C[NH2+]CCn2nc(C)cc2C)c(OC[C@H](O)CN2CC[NH+](C)CC2)c1 ZINC000019744163 556889892 /nfs/dbraw/zinc/88/98/92/556889892.db2.gz QFAYCDHIUXSUEM-OAQYLSRUSA-N 2 0 431.581 1.285 50 0 IDAARP Cc1ccc(C)c(S(=O)(=O)N(CCC[NH+]2CCCC2)CCC(=O)N2CC[NH2+]CC2)c1 ZINC000045945175 557553544 /nfs/dbraw/zinc/55/35/44/557553544.db2.gz FZNPJJYGBDWEHU-UHFFFAOYSA-N 2 0 436.622 1.602 50 0 IDAARP CCc1ccc(S(=O)(=O)N(CCC[NH+]2CCCC2)CCC(=O)N2CC[NH2+]CC2)cc1 ZINC000045945208 557553595 /nfs/dbraw/zinc/55/35/95/557553595.db2.gz SYTDQMKIFIPKMS-UHFFFAOYSA-N 2 0 436.622 1.548 50 0 IDAARP C[C@@H]1CCCC[N@@H+]1CCN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(F)cc1 ZINC000045945228 557554012 /nfs/dbraw/zinc/55/40/12/557554012.db2.gz YIUDYAQAKXDZLO-GOSISDBHSA-N 2 0 440.585 1.513 50 0 IDAARP COc1cccc(NC(=O)N2CCN(c3nc(N4CCN(C)CC4)cc(C)[nH+]3)CC2)c1 ZINC000015825186 568840601 /nfs/dbraw/zinc/84/06/01/568840601.db2.gz OHKSIVFQJVTEOE-UHFFFAOYSA-N 2 0 425.537 1.900 50 0 IDAARP COC(=O)C1CC[NH+](C[C@H](O)COc2ccc(C[NH2+]Cc3cn(C)nc3C)cc2)CC1 ZINC000012752436 522914662 /nfs/dbraw/zinc/91/46/62/522914662.db2.gz DNNUGPDPGWMPKP-NRFANRHFSA-N 2 0 430.549 1.643 50 0 IDAARP COC(=O)C1CC[NH+](C[C@@H](O)COc2ccc(C[NH2+]CCn3nc(C)cc3C)cc2)CC1 ZINC000012579715 522916731 /nfs/dbraw/zinc/91/67/31/522916731.db2.gz QITFCHMIBVEVPQ-JOCHJYFZSA-N 2 0 444.576 1.914 50 0 IDAARP COC(=O)C1CC[NH+](C[C@H](O)COc2ccc(C[NH2+]Cc3[nH]nc4c3CCC4)cc2)CC1 ZINC000012299657 522916843 /nfs/dbraw/zinc/91/68/43/522916843.db2.gz JNCVODODFIYHNG-IBGZPJMESA-N 2 0 442.560 1.813 50 0 IDAARP COc1cc(NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]2CCC[NH2+]2)cc2ccccc21 ZINC000005210388 556037527 /nfs/dbraw/zinc/03/75/27/556037527.db2.gz VCBSBIGZWZKYIY-ZWKOTPCHSA-N 2 0 426.521 1.287 50 0 IDAARP COC(=O)C1CC[NH+](Cc2ccc(OC[C@H](O)C[NH+]3CCSCC3)c(OC)c2)CC1 ZINC000012075229 556397144 /nfs/dbraw/zinc/39/71/44/556397144.db2.gz SVBRCWDIBUBLDM-LJQANCHMSA-N 2 0 438.590 1.869 50 0 IDAARP O=C(CCN(CCC[NH+]1CCCC1)S(=O)(=O)c1ccc(F)c(F)c1)N1CC[NH2+]CC1 ZINC000045945217 557554048 /nfs/dbraw/zinc/55/40/48/557554048.db2.gz WPPQVRIJFXGVEO-UHFFFAOYSA-N 2 0 444.548 1.263 50 0 IDAARP CC[N@@H+]1CCC[C@H]1CN(CC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(C(C)C)cc1 ZINC000045974510 557556295 /nfs/dbraw/zinc/55/62/95/557556295.db2.gz TZGXHFOYZOAPMS-FQEVSTJZSA-N 2 0 436.622 1.717 50 0 IDAARP CCC[NH+]1CCC(NC(=O)C(=O)Nc2ccc(OCCN3CC[NH+](C)CC3)cc2)CC1 ZINC000089959032 569168914 /nfs/dbraw/zinc/16/89/14/569168914.db2.gz FQSYFZFTXWMVCX-UHFFFAOYSA-N 2 0 431.581 1.242 50 0 IDAARP Cc1ccc(S(=O)(=O)N(CC[N@H+]2CCCC[C@H]2C)CC(=O)N2CC[NH2+]CC2)c(C)c1 ZINC000230101863 569437209 /nfs/dbraw/zinc/43/72/09/569437209.db2.gz ZDNZEJQGHMQTDD-HXUWFJFHSA-N 2 0 436.622 1.600 50 0 IDAARP CC[N@@H+]1CCC[C@@H]1CN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(C)c(C)c1 ZINC000035401402 521633029 /nfs/dbraw/zinc/63/30/29/521633029.db2.gz XRRINPGKLJFRBM-HXUWFJFHSA-N 2 0 436.622 1.600 50 0 IDAARP CC[N@@H+]1CCC[C@H]1CN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(C)c(C)c1 ZINC000035401408 521653104 /nfs/dbraw/zinc/65/31/04/521653104.db2.gz XRRINPGKLJFRBM-FQEVSTJZSA-N 2 0 436.622 1.600 50 0 IDAARP COc1cc(C[NH2+]Cc2[nH]nc3c2CCC3)ccc1OC[C@H](O)C[NH+]1CCSCC1 ZINC000011819987 556361900 /nfs/dbraw/zinc/36/19/00/556361900.db2.gz JIRZNFIOGJFEHQ-QGZVFWFLSA-N 2 0 432.590 1.985 50 0 IDAARP COc1cc(C[NH2+]CCCN2CCOCC2)ccc1OC[C@@H](O)C[NH+]1CCSCC1 ZINC000012072394 556396172 /nfs/dbraw/zinc/39/61/72/556396172.db2.gz ZENJBUOZTCVSTD-FQEVSTJZSA-N 2 0 439.622 1.296 50 0 IDAARP COc1cc(C[NH2+]CCCN2CCOCC2)ccc1OC[C@H](O)C[NH+]1CCSCC1 ZINC000012072395 556396193 /nfs/dbraw/zinc/39/61/93/556396193.db2.gz ZENJBUOZTCVSTD-HXUWFJFHSA-N 2 0 439.622 1.296 50 0 IDAARP COc1cc(C(=O)N(CC[NH+]2CCCCC2)CC(=O)N2CC[NH2+]CC2)cc(OC)c1OC ZINC000033032742 556713148 /nfs/dbraw/zinc/71/31/48/556713148.db2.gz OJRAGNALBCNDOA-UHFFFAOYSA-N 2 0 448.564 1.072 50 0 IDAARP CC[NH+]1CCN(C[C@H](O)COc2ccc(CN3CC[NH+](C(C)C)CC3)cc2OC)CC1 ZINC000019229001 556717893 /nfs/dbraw/zinc/71/78/93/556717893.db2.gz YNXLMDDDJGOXTG-QFIPXVFZSA-N 2 0 434.625 1.598 50 0 IDAARP COc1ccc(CN2CC[NH+](CCO)CC2)cc1OC[C@@H](O)C[N@H+](C)Cc1ccccc1 ZINC000019300686 556735017 /nfs/dbraw/zinc/73/50/17/556735017.db2.gz BTIYKQINZCWURQ-QHCPKHFHSA-N 2 0 443.588 1.677 50 0 IDAARP CC[NH+](CC)CCN(C)Cc1ccc(OC[C@@H](O)CN2CC[NH+](CC)CC2)c(OC)c1 ZINC000022920228 557046874 /nfs/dbraw/zinc/04/68/74/557046874.db2.gz IKIGHFYMUFITQU-QFIPXVFZSA-N 2 0 436.641 1.846 50 0 IDAARP CCOc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[NH+](CC)CC)cc1 ZINC000045944192 557552830 /nfs/dbraw/zinc/55/28/30/557552830.db2.gz SDTYBRUTAYQQKG-UHFFFAOYSA-N 2 0 440.610 1.240 50 0 IDAARP C[C@H]1CCCC[N@@H+]1CCN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(F)cc1 ZINC000045945232 557553822 /nfs/dbraw/zinc/55/38/22/557553822.db2.gz YIUDYAQAKXDZLO-SFHVURJKSA-N 2 0 440.585 1.513 50 0 IDAARP C[C@@H]1C[C@H](C)C[N@@H+](CCN(CCC(=O)N2CC[NH2+]CC2)S(=O)(=O)c2ccccc2)C1 ZINC000045945397 557553903 /nfs/dbraw/zinc/55/39/03/557553903.db2.gz CMLVZGJKMVGNKO-BGYRXZFFSA-N 2 0 436.622 1.477 50 0 IDAARP CC[N@@H+]1CCC[C@H]1CN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1cc(C)ccc1C ZINC000035401384 521653320 /nfs/dbraw/zinc/65/33/20/521653320.db2.gz JTVVIRJUAJCZGE-FQEVSTJZSA-N 2 0 436.622 1.600 50 0 IDAARP COc1cc(C[NH2+]CCOc2cccnc2)ccc1OC[C@@H](O)C[NH+]1CCC(O)CC1 ZINC000012306591 522452785 /nfs/dbraw/zinc/45/27/85/522452785.db2.gz YLXZGJUPOCJOQU-FQEVSTJZSA-N 2 0 431.533 1.455 50 0 IDAARP COc1ccc(C[NH2+]CCc2scnc2C)c(OC[C@H](O)CN2CC[NH+](C)CC2)c1 ZINC000020877893 524071009 /nfs/dbraw/zinc/07/10/09/524071009.db2.gz LFJUGDNWCPBHHP-LJQANCHMSA-N 2 0 434.606 1.780 50 0 IDAARP COc1ccccc1/C=C/C[N@H+]1CCc2nnc(CNC(=O)[C@@H]3CCC[NH+](C)C3)n2CC1 ZINC000012148765 524320233 /nfs/dbraw/zinc/32/02/33/524320233.db2.gz FAPVEGGLRXKIHW-CPSHHHPTSA-N 2 0 438.576 1.816 50 0 IDAARP COc1cc(C[NH2+]Cc2[nH]nc3c2CCC3)ccc1OC[C@@H](O)C[NH+]1CCSCC1 ZINC000011819986 556362036 /nfs/dbraw/zinc/36/20/36/556362036.db2.gz JIRZNFIOGJFEHQ-KRWDZBQOSA-N 2 0 432.590 1.985 50 0 IDAARP CCOc1ccccc1C[N@H+]1CCc2nnc(CNC(=O)[C@@H]3CCC[NH+](C)C3)n2CC1 ZINC000012035472 556389491 /nfs/dbraw/zinc/38/94/91/556389491.db2.gz ZNRWWRRWOJIMRC-LJQANCHMSA-N 2 0 426.565 1.693 50 0 IDAARP COC(=O)C1CC[NH+](C[C@@H](O)COc2cccc(C[NH2+]CCCn3cccn3)c2)CC1 ZINC000014949410 556460312 /nfs/dbraw/zinc/46/03/12/556460312.db2.gz YJHXPEYRPQHUBR-OAQYLSRUSA-N 2 0 430.549 1.688 50 0 IDAARP COc1ccc(C[NH2+]CCSc2nccn2C)cc1OC[C@@H](O)CN1CC[NH+](C)CC1 ZINC000019226545 556717063 /nfs/dbraw/zinc/71/70/63/556717063.db2.gz PCBIYRVCSOVIAK-IBGZPJMESA-N 2 0 449.621 1.298 50 0 IDAARP COc1ccc(C[N@H+](C)CCC2CCOCC2)cc1OC[C@H](O)CN1CC[NH+](C)CC1 ZINC000019229512 556718243 /nfs/dbraw/zinc/71/82/43/556718243.db2.gz URYPYYXIOGGEMR-JOCHJYFZSA-N 2 0 435.609 1.931 50 0 IDAARP COc1ccc(C[NH2+]CC2CC[NH+](C(C)C)CC2)cc1OC[C@@H](O)CN1CC[NH+](C)CC1 ZINC000023375195 557352118 /nfs/dbraw/zinc/35/21/18/557352118.db2.gz LCNYWXXJWOZMNU-QHCPKHFHSA-N 3 0 448.652 1.892 50 0 IDAARP C[C@@H]1CCCC[N@@H+]1CCN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1cccs1 ZINC000045945261 557553890 /nfs/dbraw/zinc/55/38/90/557553890.db2.gz ILQVCMFABPTSFD-QGZVFWFLSA-N 2 0 428.624 1.435 50 0 IDAARP C[C@@H]1CCC[C@@H](C)[NH+]1CCN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccccc1 ZINC000045945500 557553979 /nfs/dbraw/zinc/55/39/79/557553979.db2.gz NQLKIRURRVSINS-WOJBJXKFSA-N 2 0 436.622 1.762 50 0 IDAARP O=C(CN(CC[NH+]1CCCCC1)C(=O)c1ccc(Br)cc1)N1CC[NH2+]CC1 ZINC000015864155 569458849 /nfs/dbraw/zinc/45/88/49/569458849.db2.gz BOYJMRPQRCWCCH-UHFFFAOYSA-N 2 0 437.382 1.809 50 0 IDAARP CC[NH+]1CCC(CC[NH2+]Cc2ccc(OC)c(OC[C@H](O)CN3CC[NH+](C)CC3)c2)CC1 ZINC000020513462 521549146 /nfs/dbraw/zinc/54/91/46/521549146.db2.gz ZMTHULHXRKORNR-HSZRJFAPSA-N 3 0 448.652 1.894 50 0 IDAARP COc1cc(C[NH2+]CCSc2nc[nH]n2)ccc1OC[C@H](O)C[NH+]1CCSCC1 ZINC000012457537 522454491 /nfs/dbraw/zinc/45/44/91/522454491.db2.gz DJSDIQIIGBVMRL-MRXNPFEDSA-N 2 0 439.607 1.484 50 0 IDAARP COc1ccccc1C[N@@H+]1CCC[C@@H](CN(CC[NH+](C)C)C(=O)CN2CCOC2=O)C1 ZINC000012432637 524449406 /nfs/dbraw/zinc/44/94/06/524449406.db2.gz CANLMOCJWGDPJB-LJQANCHMSA-N 2 0 432.565 1.750 50 0 IDAARP Cc1ccccc1S(=O)(=O)N(CCC(=O)N1CC[NH2+]CC1)CC[N@H+]1CCCC[C@@H]1C ZINC000035401459 525328556 /nfs/dbraw/zinc/32/85/56/525328556.db2.gz IPZNLNBXGNLYSS-FQEVSTJZSA-N 2 0 436.622 1.682 50 0 IDAARP O=C(CCN(CCC[NH+]1CCCCC1)S(=O)(=O)c1cccs1)N1CC[NH2+]CC1 ZINC000021534342 526474314 /nfs/dbraw/zinc/47/43/14/526474314.db2.gz AOJMTEVSKZKHQZ-UHFFFAOYSA-N 2 0 428.624 1.437 50 0 IDAARP CC[N@@H+]1CCC[C@@H]1CN(CCC(=O)N1CC[NH2+]CC1)C(=O)c1cc(OC)cc(OC)c1 ZINC000045966786 556689090 /nfs/dbraw/zinc/68/90/90/556689090.db2.gz VRCDFNBEJPGTCE-LJQANCHMSA-N 2 0 432.565 1.452 50 0 IDAARP CC[NH+]1CCN(C[C@@H](O)COc2cccc(C[NH2+]CCc3nc(C)cc(C)n3)c2)CC1 ZINC000020203605 556997999 /nfs/dbraw/zinc/99/79/99/556997999.db2.gz DOQCYPCTIFDXGM-JOCHJYFZSA-N 2 0 427.593 1.803 50 0 IDAARP COc1ccc(C[NH2+]CC2CC[NH+](C(C)C)CC2)cc1OC[C@H](O)CN1CC[NH+](C)CC1 ZINC000023375196 557352105 /nfs/dbraw/zinc/35/21/05/557352105.db2.gz LCNYWXXJWOZMNU-HSZRJFAPSA-N 3 0 448.652 1.892 50 0 IDAARP Cc1ccc(S(=O)(=O)N(CCC[NH+]2CCCCC2)CC(=O)N2CC[NH2+]CC2)c(C)c1 ZINC000045974708 557556637 /nfs/dbraw/zinc/55/66/37/557556637.db2.gz CRARFNKAINRCLO-UHFFFAOYSA-N 2 0 436.622 1.602 50 0 IDAARP O=C(NCC1CC1)[C@@H]1CCC[NH+](CC2(C[N@H+]3CCC[C@@H](C(=O)NCC4CC4)C3)COC2)C1 ZINC000229906900 568886970 /nfs/dbraw/zinc/88/69/70/568886970.db2.gz ODJIDGNALLTFAK-FGZHOGPDSA-N 2 0 446.636 1.479 50 0 IDAARP COc1cc(C[NH2+]CCN2CCNC2=O)ccc1OC[C@H](O)C[NH+]1CCCCCCC1 ZINC000012385468 522451795 /nfs/dbraw/zinc/45/17/95/522451795.db2.gz FDJRVYZROWTGFJ-HXUWFJFHSA-N 2 0 434.581 1.816 50 0 IDAARP COC(=O)C1CC[NH+](C[C@H](O)COc2ccc(C[NH2+]CCCn3ccnc3)cc2)CC1 ZINC000012447289 522915850 /nfs/dbraw/zinc/91/58/50/522915850.db2.gz WBIGELONIKYOIT-NRFANRHFSA-N 2 0 430.549 1.688 50 0 IDAARP COc1ccc(C[NH+]2CCC(n3cc(C(=O)NCC[NH+](C)C)nn3)CC2)c(OC)c1C ZINC000012158040 524025553 /nfs/dbraw/zinc/02/55/53/524025553.db2.gz YARCEDJCQIXNAZ-UHFFFAOYSA-N 2 0 430.553 1.732 50 0 IDAARP Cc1cccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@H+]2CCCC[C@@H]2C)c1 ZINC000035401471 524793072 /nfs/dbraw/zinc/79/30/72/524793072.db2.gz XVIRFDPGPQMXJM-FQEVSTJZSA-N 2 0 436.622 1.682 50 0 IDAARP Cc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[NH+]2CCCCC2)cc1C ZINC000035401485 525512642 /nfs/dbraw/zinc/51/26/42/525512642.db2.gz XWRAOFKNJIVNDM-UHFFFAOYSA-N 2 0 436.622 1.602 50 0 IDAARP COC(=O)C1CC[NH+](C[C@H](O)COc2cccc(C[NH2+]CCc3cnccn3)c2)CC1 ZINC000011879819 556372243 /nfs/dbraw/zinc/37/22/43/556372243.db2.gz ROUKPMXPFZQBRY-NRFANRHFSA-N 2 0 428.533 1.434 50 0 IDAARP CC[NH+](CC)CCN(C)C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(CC[NH+](C)C)C1=O ZINC000012034867 556389551 /nfs/dbraw/zinc/38/95/51/556389551.db2.gz XWLJMOABIOSCHN-QHCPKHFHSA-N 2 0 434.556 1.574 50 0 IDAARP COC(=O)C1CC[NH+](C[C@H](O)COc2cccc(C[NH2+]CCCn3cccn3)c2)CC1 ZINC000014949413 556460209 /nfs/dbraw/zinc/46/02/09/556460209.db2.gz YJHXPEYRPQHUBR-NRFANRHFSA-N 2 0 430.549 1.688 50 0 IDAARP CC[N@@H+]1CCC[C@H]1CN(CCC(=O)N1CC[NH2+]CC1)C(=O)c1cccc(NC(C)=O)c1 ZINC000045966796 556688961 /nfs/dbraw/zinc/68/89/61/556688961.db2.gz IZEOGQRUXOOHDV-NRFANRHFSA-N 2 0 429.565 1.393 50 0 IDAARP C[C@@H]1C[C@@H](C)C[NH+](CCN(CCC(=O)N2CC[NH2+]CC2)S(=O)(=O)c2cccs2)C1 ZINC000045945427 557553810 /nfs/dbraw/zinc/55/38/10/557553810.db2.gz PJSPGWVIVCFUJC-QZTJIDSGSA-N 2 0 442.651 1.539 50 0 IDAARP Cc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[NH+]2CCCCC2)c(C)c1 ZINC000045945317 557554032 /nfs/dbraw/zinc/55/40/32/557554032.db2.gz BNROVLJMJGPEHC-UHFFFAOYSA-N 2 0 436.622 1.602 50 0 IDAARP Cc1ccc(C)c(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[NH+]2CCCCC2)c1 ZINC000045945306 557554040 /nfs/dbraw/zinc/55/40/40/557554040.db2.gz ZFTKLFIDKQTISO-UHFFFAOYSA-N 2 0 436.622 1.602 50 0 IDAARP C[C@@H]1C[C@@H](C)C[NH+](CCN(CCC(=O)N2CC[NH2+]CC2)S(=O)(=O)c2ccccc2)C1 ZINC000045945404 557554069 /nfs/dbraw/zinc/55/40/69/557554069.db2.gz CMLVZGJKMVGNKO-WOJBJXKFSA-N 2 0 436.622 1.477 50 0 IDAARP Cc1ccc(S(=O)(=O)N(CC[N@H+]2CCCC[C@@H]2C)CC(=O)N2CC[NH2+]CC2)c(C)c1 ZINC000045974755 557556586 /nfs/dbraw/zinc/55/65/86/557556586.db2.gz ZDNZEJQGHMQTDD-FQEVSTJZSA-N 2 0 436.622 1.600 50 0 IDAARP Cc1ccc(S(=O)(=O)N(CC[N@H+]2CCCC[C@@H]2C)CC(=O)N2CC[NH2+]CC2)cc1C ZINC000045974757 557556682 /nfs/dbraw/zinc/55/66/82/557556682.db2.gz WMMDFNINVZMBGP-FQEVSTJZSA-N 2 0 436.622 1.600 50 0 IDAARP Cn1c2c(C(=O)NCC[NH+]3CCCC3)cnn2c(=O)c2c1CC[N@H+](Cc1ccccc1)C2 ZINC000064836049 568969112 /nfs/dbraw/zinc/96/91/12/568969112.db2.gz JCJOAWQXVXHVKQ-UHFFFAOYSA-N 2 0 434.544 1.417 50 0 IDAARP CC[NH+](C)C[C@H]1CCN(c2nc(NCCOC)nc(N3CC[C@H](C[N@@H+](C)CC)C3)n2)C1 ZINC000079102979 569325693 /nfs/dbraw/zinc/32/56/93/569325693.db2.gz MYTIRILVWUEGQR-RTBURBONSA-N 2 0 434.633 1.486 50 0 IDAARP CC[N@@H+]1CCC[C@H]1CN(CC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1c(C)cc(C)cc1C ZINC000045974491 569586986 /nfs/dbraw/zinc/58/69/86/569586986.db2.gz GTZHVNHIQXXSCQ-FQEVSTJZSA-N 2 0 436.622 1.519 50 0 IDAARP COc1cc(C[NH2+]CCCn2nc(C)cc2C)ccc1OC[C@H](O)C[NH+]1CCC(O)CC1 ZINC000012592854 522449221 /nfs/dbraw/zinc/44/92/21/522449221.db2.gz KXWYFKRRAYVZGF-JOCHJYFZSA-N 2 0 446.592 1.885 50 0 IDAARP COc1cc(C[NH2+]CCN2CCNC2=O)ccc1OC[C@@H](O)C[NH+]1CCCCCCC1 ZINC000012385467 522450918 /nfs/dbraw/zinc/45/09/18/522450918.db2.gz FDJRVYZROWTGFJ-FQEVSTJZSA-N 2 0 434.581 1.816 50 0 IDAARP COC(=O)C1CC[NH+](C[C@@H](O)COc2ccc(C[NH2+]CCCn3ccnc3)cc2)CC1 ZINC000012447288 522916771 /nfs/dbraw/zinc/91/67/71/522916771.db2.gz WBIGELONIKYOIT-OAQYLSRUSA-N 2 0 430.549 1.688 50 0 IDAARP CCc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[NH+]2CCCCC2)cc1 ZINC000035401490 524011159 /nfs/dbraw/zinc/01/11/59/524011159.db2.gz ICALMKBBFKHLGK-UHFFFAOYSA-N 2 0 436.622 1.548 50 0 IDAARP COc1ccc(C[NH2+]CCN2CCOCC2)cc1OC[C@H](O)C[N@H+](C)Cc1ccccc1 ZINC000020514443 524070339 /nfs/dbraw/zinc/07/03/39/524070339.db2.gz WFNPIJXHQXASHO-HSZRJFAPSA-N 2 0 443.588 1.989 50 0 IDAARP COc1ccc(C[NH2+]CCN2CCOCC2)cc1OC[C@@H](O)C[N@H+](C)Cc1ccccc1 ZINC000020514438 524070382 /nfs/dbraw/zinc/07/03/82/524070382.db2.gz WFNPIJXHQXASHO-QHCPKHFHSA-N 2 0 443.588 1.989 50 0 IDAARP COc1ccc(C[NH2+]CCN2CCNC2=O)cc1OC[C@@H](O)C[N@H+](C)Cc1ccccc1 ZINC000012760754 524070533 /nfs/dbraw/zinc/07/05/33/524070533.db2.gz ODEHKRFKLWMUPU-NRFANRHFSA-N 2 0 442.560 1.682 50 0 IDAARP COc1ccc(C[NH2+]CCn2nc(C)cc2C)cc1OC[C@H](O)CN1CC[NH+](C)CC1 ZINC000020774844 524071352 /nfs/dbraw/zinc/07/13/52/524071352.db2.gz ACELVJZVUAHBAC-OAQYLSRUSA-N 2 0 431.581 1.285 50 0 IDAARP COC(=O)C1CC[NH+](C[C@H](O)COc2ccc(C[NH2+]CCc3cnccn3)cc2)CC1 ZINC000011874855 556370600 /nfs/dbraw/zinc/37/06/00/556370600.db2.gz JVBLRJGSULENSR-NRFANRHFSA-N 2 0 428.533 1.434 50 0 IDAARP C[NH+](C)CCn1cc(NC(=O)c2ccnc(C(=O)Nc3cnn(CC[NH+](C)C)c3)c2)cn1 ZINC000097002762 556979043 /nfs/dbraw/zinc/97/90/43/556979043.db2.gz QQHZTFAHANHQOC-UHFFFAOYSA-N 2 0 439.524 1.102 50 0 IDAARP COc1ccc(C[N@H+](C)CCc2c(C)n[nH]c2C)cc1OC[C@H](O)CN1CC[NH+](C)CC1 ZINC000022920023 557047017 /nfs/dbraw/zinc/04/70/17/557047017.db2.gz HJIDSWWKNINUBO-OAQYLSRUSA-N 2 0 445.608 1.697 50 0 IDAARP C[C@H]1CCC[C@H](C)[NH+]1CCN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccccc1 ZINC000045945495 557553919 /nfs/dbraw/zinc/55/39/19/557553919.db2.gz NQLKIRURRVSINS-PMACEKPBSA-N 2 0 436.622 1.762 50 0 IDAARP C[C@H]1C[C@H](C)C[NH+](CCN(CCC(=O)N2CC[NH2+]CC2)S(=O)(=O)c2cccs2)C1 ZINC000045945424 557553935 /nfs/dbraw/zinc/55/39/35/557553935.db2.gz PJSPGWVIVCFUJC-ROUUACIJSA-N 2 0 442.651 1.539 50 0 IDAARP CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[NH2+]CCCNCCC[NH3+] ZINC000005819598 562944866 /nfs/dbraw/zinc/94/48/66/562944866.db2.gz VRQNABCCOFCGJL-NRFANRHFSA-N 2 0 435.613 1.034 50 0 in-vitro IDAARP CC[NH+]1CCN(C[C@@H](O)COc2ccc(C[NH2+]CCc3cccnc3)cc2OC)CC1 ZINC000023374820 568613667 /nfs/dbraw/zinc/61/36/67/568613667.db2.gz DJTLUMCXBDFUKX-JOCHJYFZSA-N 2 0 428.577 1.800 50 0 IDAARP Cc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@H+]2CCCC[C@H]2C)cc1 ZINC000230097292 569436290 /nfs/dbraw/zinc/43/62/90/569436290.db2.gz ITZITJKHTYTWQO-HXUWFJFHSA-N 2 0 436.622 1.682 50 0 IDAARP O=C(NC[C@@H](c1ccccc1)[NH+]1CCCCCC1)c1cn(CCN2CC[NH2+]CC2)nn1 ZINC000670461921 569461271 /nfs/dbraw/zinc/46/12/71/569461271.db2.gz VPQRKSPVMDBGBW-QFIPXVFZSA-N 2 0 425.581 1.530 50 0 IDAARP CC[C@H](O)C[NH+]1CCN(Cc2nc(C(=O)N3CC[NH+](C4CCCCC4)CC3)co2)CC1 ZINC000034677738 569587544 /nfs/dbraw/zinc/58/75/44/569587544.db2.gz QZIAYVDQRJVKIU-FQEVSTJZSA-N 2 0 433.597 1.654 50 0 IDAARP CC[N@@H+]1CCC[C@H]1CN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(C)cc1C ZINC000021534321 521653906 /nfs/dbraw/zinc/65/39/06/521653906.db2.gz QLLXAXTTZZSBBU-FQEVSTJZSA-N 2 0 436.622 1.600 50 0 IDAARP CC[NH+]1CCN(C[C@@H](O)COc2ccc(C[N@H+](C)CCn3ccnc3C)cc2OC)CC1 ZINC000020599672 521684476 /nfs/dbraw/zinc/68/44/76/521684476.db2.gz YNDSQSMWGQDOAR-JOCHJYFZSA-N 2 0 445.608 1.709 50 0 IDAARP COc1cc(C(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[NH+]2CCCC2)cc(OC)c1OC ZINC000035421510 522062471 /nfs/dbraw/zinc/06/24/71/522062471.db2.gz WHGVHVZVBUYOPV-UHFFFAOYSA-N 2 0 448.564 1.072 50 0 IDAARP CCn1cc(C[NH2+]Cc2ccc(OC[C@@H](O)C[NH+]3CCC(C(=O)OC)CC3)cc2)cn1 ZINC000012711298 523382955 /nfs/dbraw/zinc/38/29/55/523382955.db2.gz KXZRRPOHOBGUHQ-NRFANRHFSA-N 2 0 430.549 1.818 50 0 IDAARP O[C@H](COc1cccc(C[NH2+]CCN2CCOCC2)c1)C[N@@H+]1CCc2ccccc2C1 ZINC000020540723 526291054 /nfs/dbraw/zinc/29/10/54/526291054.db2.gz DVLJAOGQWHUWGC-DEOSSOPVSA-N 2 0 425.573 1.906 50 0 IDAARP COc1cc(C[NH2+]CCc2nc(C)cc(C)n2)ccc1OC[C@H](O)C[NH+]1CCC(O)CC1 ZINC000011661607 556343129 /nfs/dbraw/zinc/34/31/29/556343129.db2.gz UVTCNHXBDBPVHE-OAQYLSRUSA-N 2 0 444.576 1.631 50 0 IDAARP COc1cc(C[NH2+]CCN2CCOC2=O)ccc1OC[C@@H](O)C[NH+]1CCSCC1 ZINC000011955348 556380639 /nfs/dbraw/zinc/38/06/39/556380639.db2.gz AJWMJDCPGOYFJO-KRWDZBQOSA-N 2 0 425.551 1.026 50 0 IDAARP COC[C@@H](C)[NH+]1CCC2(CC1)C(=O)N(CC[NH+](C)C)C(=O)N2CCc1ccc(OC)cc1 ZINC000019227523 556717131 /nfs/dbraw/zinc/71/71/31/556717131.db2.gz WDNBXSAKQBGCCJ-LJQANCHMSA-N 2 0 446.592 1.933 50 0 IDAARP COc1ccc(C[N@H+](C)CCc2c(C)n[nH]c2C)cc1OC[C@@H](O)CN1CC[NH+](C)CC1 ZINC000022920017 557046977 /nfs/dbraw/zinc/04/69/77/557046977.db2.gz HJIDSWWKNINUBO-NRFANRHFSA-N 2 0 445.608 1.697 50 0 IDAARP C[NH+]1CCN(C[C@H]2C[C@@H](C(=O)NC[C@H]3CCCO3)C[N@H+](Cc3ccc(O)cc3)C2)CC1 ZINC000023353500 557086564 /nfs/dbraw/zinc/08/65/64/557086564.db2.gz KECPOMPSMQYHJA-MQSCRBSSSA-N 2 0 430.593 1.373 50 0 IDAARP C[NH+]1CCN(C[C@H]2C[C@@H](C(=O)NC[C@@H]3CCCO3)C[N@H+](Cc3ccc(O)cc3)C2)CC1 ZINC000023353497 557086714 /nfs/dbraw/zinc/08/67/14/557086714.db2.gz KECPOMPSMQYHJA-XPNTWCBSSA-N 2 0 430.593 1.373 50 0 IDAARP CC[C@H]1CN(c2nc(C)nc(N3CC[N@H+](CCOC)[C@@H](CC)C3)n2)CC[NH+]1CCOC ZINC000221880736 557327045 /nfs/dbraw/zinc/32/70/45/557327045.db2.gz PUCPNKSCNANVMW-PMACEKPBSA-N 2 0 435.617 1.274 50 0 IDAARP Cc1ccccc1S(=O)(=O)N(CCC(=O)N1CC[NH2+]CC1)CC[N@H+]1CCCC[C@H]1C ZINC000106319574 557528015 /nfs/dbraw/zinc/52/80/15/557528015.db2.gz IPZNLNBXGNLYSS-HXUWFJFHSA-N 2 0 436.622 1.682 50 0 IDAARP CC[NH+](CC)CCN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1cc(C)c(C)cc1C ZINC000045944194 557552791 /nfs/dbraw/zinc/55/27/91/557552791.db2.gz JUNCEPRSUVKVSZ-UHFFFAOYSA-N 2 0 438.638 1.766 50 0 IDAARP C[C@@H]1C[C@H](C)C[N@@H+](CCN(CCC(=O)N2CC[NH2+]CC2)S(=O)(=O)c2cccs2)C1 ZINC000045945420 557553845 /nfs/dbraw/zinc/55/38/45/557553845.db2.gz PJSPGWVIVCFUJC-HDICACEKSA-N 2 0 442.651 1.539 50 0 IDAARP O=C(CCN(CC[NH+]1CCCCC1)S(=O)(=O)c1ccc(F)cc1)N1CC[NH2+]CC1 ZINC000015862695 568849123 /nfs/dbraw/zinc/84/91/23/568849123.db2.gz BDKTVTYUVCHRFI-UHFFFAOYSA-N 2 0 426.558 1.124 50 0 IDAARP CS(=O)(=O)Nc1cc(C(=O)N2CCC([NH+]3CCCCC3)CC2)ccc1N1CC[NH2+]CC1 ZINC000015864318 568849729 /nfs/dbraw/zinc/84/97/29/568849729.db2.gz RFQUFUZIIMBRON-UHFFFAOYSA-N 2 0 449.621 1.558 50 0 IDAARP CC(=O)Nc1cccc(C(=O)N(CCC[NH+]2CCCCC2)CCC(=O)N2CC[NH2+]CC2)c1 ZINC000035422009 519736001 /nfs/dbraw/zinc/73/60/01/519736001.db2.gz DKEYXCQCGFSWPT-UHFFFAOYSA-N 2 0 443.592 1.785 50 0 IDAARP CC[NH+]1CCC(CC[NH2+]Cc2ccc(OC)c(OC[C@@H](O)CN3CC[NH+](C)CC3)c2)CC1 ZINC000020513459 521549262 /nfs/dbraw/zinc/54/92/62/521549262.db2.gz ZMTHULHXRKORNR-QHCPKHFHSA-N 3 0 448.652 1.894 50 0 IDAARP COc1cc(C[NH2+]CCc2ncccc2C)ccc1OC[C@@H](O)C[NH+]1CCC(O)CC1 ZINC000015064260 522456810 /nfs/dbraw/zinc/45/68/10/522456810.db2.gz KXMFLKXKNAHLCS-NRFANRHFSA-N 2 0 429.561 1.927 50 0 IDAARP COc1cc(OC)cc(C(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[NH+]2CCCCC2)c1 ZINC000035422060 522844150 /nfs/dbraw/zinc/84/41/50/522844150.db2.gz ZNTZAPPIAPZPJY-UHFFFAOYSA-N 2 0 432.565 1.454 50 0 IDAARP CCn1cc(C[NH2+]Cc2ccc(OC[C@H](O)C[NH+]3CCC(C(=O)OC)CC3)cc2)cn1 ZINC000012711301 523383807 /nfs/dbraw/zinc/38/38/07/523383807.db2.gz KXZRRPOHOBGUHQ-OAQYLSRUSA-N 2 0 430.549 1.818 50 0 IDAARP COc1ccc(C[NH2+]CCOc2cccnc2)c(OC[C@H](O)CN2CC[NH+](C)CC2)c1 ZINC000020540322 524070917 /nfs/dbraw/zinc/07/09/17/524070917.db2.gz IZUVLMWFOUVMSK-HXUWFJFHSA-N 2 0 430.549 1.246 50 0 IDAARP COc1ccccc1C[N@@H+]1CCC[C@H](CN(CC[NH+](C)C)C(=O)C2=NN(C)C(=O)CC2)C1 ZINC000012591551 524449188 /nfs/dbraw/zinc/44/91/88/524449188.db2.gz JMFRJCUOGQXKNO-IBGZPJMESA-N 2 0 443.592 1.906 50 0 IDAARP COC(=O)C1CC[NH+](C[C@@H](O)COc2ccc(C[NH2+]CCc3cnccn3)cc2)CC1 ZINC000011874856 556370654 /nfs/dbraw/zinc/37/06/54/556370654.db2.gz JVBLRJGSULENSR-OAQYLSRUSA-N 2 0 428.533 1.434 50 0 IDAARP COC(=O)C1CC[NH+](Cc2ccc(OC[C@@H](O)C[NH+]3CCSCC3)c(OC)c2)CC1 ZINC000012075225 556397265 /nfs/dbraw/zinc/39/72/65/556397265.db2.gz SVBRCWDIBUBLDM-IBGZPJMESA-N 2 0 438.590 1.869 50 0 IDAARP CC[NH+]1CCN(C[C@@H](O)COc2ccc(CN3CC[NH+](C(C)C)CC3)cc2OC)CC1 ZINC000019228999 556717754 /nfs/dbraw/zinc/71/77/54/556717754.db2.gz YNXLMDDDJGOXTG-JOCHJYFZSA-N 2 0 434.625 1.598 50 0 IDAARP CC[NH+](CC)CCN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1c(C)cc(C)cc1C ZINC000045944172 557552800 /nfs/dbraw/zinc/55/28/00/557552800.db2.gz JITOFKGDBDBVRV-UHFFFAOYSA-N 2 0 438.638 1.766 50 0 IDAARP Cc1cc(C)c(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[NH+]2CCCC2)c(C)c1 ZINC000045944070 557552877 /nfs/dbraw/zinc/55/28/77/557552877.db2.gz QDRPNRXQYOYZTB-UHFFFAOYSA-N 2 0 436.622 1.520 50 0 IDAARP O=C(CCN(CCC[NH+]1CCCCC1)S(=O)(=O)c1ccc(F)cc1)N1CC[NH2+]CC1 ZINC000045945090 557553461 /nfs/dbraw/zinc/55/34/61/557553461.db2.gz QCAONUWVTOUNHY-UHFFFAOYSA-N 2 0 440.585 1.514 50 0 IDAARP Cc1ccc(S(=O)(=O)N(CCC[NH+]2CCCC2)CCC(=O)N2CC[NH2+]CC2)c(C)c1 ZINC000045945191 557553631 /nfs/dbraw/zinc/55/36/31/557553631.db2.gz NNUCUTTZTVEXFD-UHFFFAOYSA-N 2 0 436.622 1.602 50 0 IDAARP Cc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@H+]2CCCC[C@@H]2C)cc1 ZINC000045945245 557554054 /nfs/dbraw/zinc/55/40/54/557554054.db2.gz ITZITJKHTYTWQO-FQEVSTJZSA-N 2 0 436.622 1.682 50 0 IDAARP CC[NH+](CC)CCN(CC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(CC(C)C)cc1 ZINC000045974278 557556310 /nfs/dbraw/zinc/55/63/10/557556310.db2.gz SVYWUKYCAIMMHI-UHFFFAOYSA-N 2 0 438.638 1.649 50 0 IDAARP CC(C)[C@H]1C[N@H+](C)CCN1C(=O)C[C@@]1(c2ccccc2F)CC(=O)N(CC[NH+](C)C)C1=O ZINC000299758864 568755567 /nfs/dbraw/zinc/75/55/67/568755567.db2.gz LCEDPVRUAAAWPE-YKSBVNFPSA-N 2 0 446.567 1.573 50 0 IDAARP CCn1c2c(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)cnn2c(=O)c2c1CC[NH2+]C2 ZINC000096399376 569399985 /nfs/dbraw/zinc/39/99/85/569399985.db2.gz YHEAMOXSGZFIDM-UHFFFAOYSA-N 2 0 434.544 1.556 50 0 IDAARP COc1cc(C[N@H+](C)CCn2nc(C)cc2C)ccc1OC[C@@H](O)C[NH+]1CCC(O)CC1 ZINC000012191800 522352610 /nfs/dbraw/zinc/35/26/10/522352610.db2.gz GWKVVWBRDFNIDQ-QFIPXVFZSA-N 2 0 446.592 1.837 50 0 IDAARP COc1cc(C[NH2+]CCc2ccc(O)cc2)ccc1OC[C@@H](O)C[NH+]1CCC(O)CC1 ZINC000012701872 522455063 /nfs/dbraw/zinc/45/50/63/522455063.db2.gz MBSOYIQGJJBUQK-QFIPXVFZSA-N 2 0 430.545 1.930 50 0 IDAARP CC(C)[C@H](O)C[NH+]1CCN(Cc2nc(C(=O)N3CC[NH+](C4CCCC4)CC3)co2)CC1 ZINC000034677816 555796040 /nfs/dbraw/zinc/79/60/40/555796040.db2.gz PORWMBWHAQZLJR-OAQYLSRUSA-N 2 0 433.597 1.510 50 0 IDAARP CC(C)[C@@H](O)C[NH+]1CCN(Cc2nc(C(=O)N3CC[NH+](C4CCCC4)CC3)co2)CC1 ZINC000034677817 555796101 /nfs/dbraw/zinc/79/61/01/555796101.db2.gz PORWMBWHAQZLJR-NRFANRHFSA-N 2 0 433.597 1.510 50 0 IDAARP CC[N@@H+]1CCC[C@@H]1CN(CCC(=O)N1CC[NH2+]CC1)C(=O)c1cccc(NC(C)=O)c1 ZINC000045966794 556688995 /nfs/dbraw/zinc/68/89/95/556688995.db2.gz IZEOGQRUXOOHDV-OAQYLSRUSA-N 2 0 429.565 1.393 50 0 IDAARP CC(C)[NH+]1CCC(N2CC[N@H+](Cc3cn(CC(N)=O)c4ccccc34)C[C@@H]2CCO)CC1 ZINC000019228285 556717478 /nfs/dbraw/zinc/71/74/78/556717478.db2.gz GPYKRHSWJVAGPT-QFIPXVFZSA-N 2 0 441.620 1.868 50 0 IDAARP COc1ccc(C[NH2+]CCn2nc(C)cc2C)c(OC[C@@H](O)CN2CC[NH+](C)CC2)c1 ZINC000019744161 556889923 /nfs/dbraw/zinc/88/99/23/556889923.db2.gz QFAYCDHIUXSUEM-NRFANRHFSA-N 2 0 431.581 1.285 50 0 IDAARP O=C(CCN(CCC[NH+]1CCCC1)S(=O)(=O)c1cccc(F)c1)N1CC[NH2+]CC1 ZINC000045945211 557553492 /nfs/dbraw/zinc/55/34/92/557553492.db2.gz PKBUITJCTASRGQ-UHFFFAOYSA-N 2 0 426.558 1.124 50 0 IDAARP CC[N@@H+]1CCC[C@@H]1CN(CC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(C(C)C)cc1 ZINC000045974508 557556400 /nfs/dbraw/zinc/55/64/00/557556400.db2.gz TZGXHFOYZOAPMS-HXUWFJFHSA-N 2 0 436.622 1.717 50 0 IDAARP Cc1ccc(C)c(S(=O)(=O)N(CCC[NH+]2CCCCC2)CC(=O)N2CC[NH2+]CC2)c1 ZINC000045974706 557556714 /nfs/dbraw/zinc/55/67/14/557556714.db2.gz GYMCTTNECCQVRH-UHFFFAOYSA-N 2 0 436.622 1.602 50 0 IDAARP CC(C)[NH+]1CCC(N2CC[N@H+](Cc3cn(CC(N)=O)c4ccccc34)C[C@H]2CCO)CC1 ZINC000104635095 568837092 /nfs/dbraw/zinc/83/70/92/568837092.db2.gz GPYKRHSWJVAGPT-JOCHJYFZSA-N 2 0 441.620 1.868 50 0 IDAARP O=C(NCC1CC1)[C@@H]1CCC[NH+](CC2(C[N@H+]3CCC[C@H](C(=O)NCC4CC4)C3)COC2)C1 ZINC000089598104 569159705 /nfs/dbraw/zinc/15/97/05/569159705.db2.gz ODJIDGNALLTFAK-SZPZYZBQSA-N 2 0 446.636 1.479 50 0 IDAARP CC[N@@H+]1CCC[C@@H]1CN(CC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1c(C)cc(C)cc1C ZINC000045974490 569586965 /nfs/dbraw/zinc/58/69/65/569586965.db2.gz GTZHVNHIQXXSCQ-HXUWFJFHSA-N 2 0 436.622 1.519 50 0 IDAARP CC[C@@H](O)C[NH+]1CCN(Cc2nc(C(=O)N3CC[NH+](C4CCCCC4)CC3)co2)CC1 ZINC000034677739 569587526 /nfs/dbraw/zinc/58/75/26/569587526.db2.gz QZIAYVDQRJVKIU-HXUWFJFHSA-N 2 0 433.597 1.654 50 0 IDAARP COC(=O)C1CC[NH+](C[C@@H](O)COc2ccc(C[NH2+]CCN3CCCCC3)cc2)CC1 ZINC000020909414 522915535 /nfs/dbraw/zinc/91/55/35/522915535.db2.gz FOAYCZAQWZITSC-JOCHJYFZSA-N 2 0 433.593 1.887 50 0 IDAARP COc1ccc(C[N@H+](C)CCc2ccccn2)cc1OC[C@@H](O)CN1CC[NH+](C)CC1 ZINC000020776439 524003399 /nfs/dbraw/zinc/00/33/99/524003399.db2.gz BERYRQSPPGXEHE-QFIPXVFZSA-N 2 0 428.577 1.752 50 0 IDAARP COc1ccc(C[N@H+](C)CCn2nc(C)cc2C)cc1OC[C@@H](O)CN1CC[NH+](C)CC1 ZINC000022913400 524004154 /nfs/dbraw/zinc/00/41/54/524004154.db2.gz WAFCTJUMCHLRCJ-QFIPXVFZSA-N 2 0 445.608 1.628 50 0 IDAARP COc1ccc(C[NH2+]CCN2CCNC2=O)cc1OC[C@H](O)C[N@H+](C)Cc1ccccc1 ZINC000012760758 524070352 /nfs/dbraw/zinc/07/03/52/524070352.db2.gz ODEHKRFKLWMUPU-OAQYLSRUSA-N 2 0 442.560 1.682 50 0 IDAARP OCC[NH+]1CCN(Cc2cccc(OC[C@@H](O)C[N@@H+]3CCc4ccccc4C3)c2)CC1 ZINC000022851905 527553453 /nfs/dbraw/zinc/55/34/53/527553453.db2.gz ACRMZUVPFMGAPZ-DEOSSOPVSA-N 2 0 425.573 1.595 50 0 IDAARP COc1cc(C[NH2+]CCN2CCOC2=O)ccc1OC[C@H](O)C[NH+]1CCSCC1 ZINC000011955355 556380606 /nfs/dbraw/zinc/38/06/06/556380606.db2.gz AJWMJDCPGOYFJO-QGZVFWFLSA-N 2 0 425.551 1.026 50 0 IDAARP COc1ccc(C[N@H+](C)CCC2CCOCC2)cc1OC[C@@H](O)CN1CC[NH+](C)CC1 ZINC000019229510 556718198 /nfs/dbraw/zinc/71/81/98/556718198.db2.gz URYPYYXIOGGEMR-QFIPXVFZSA-N 2 0 435.609 1.931 50 0 IDAARP CC(C)c1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[NH+]2CCCC2)cc1 ZINC000045944079 557552836 /nfs/dbraw/zinc/55/28/36/557552836.db2.gz CTQMHDVOHVMWLC-UHFFFAOYSA-N 2 0 436.622 1.718 50 0 IDAARP Cc1ccc(S(=O)(=O)N(CCC[NH+]2CCCC2)CCC(=O)N2CC[NH2+]CC2)cc1C ZINC000045945194 557553501 /nfs/dbraw/zinc/55/35/01/557553501.db2.gz BOICLAKITGNSGN-UHFFFAOYSA-N 2 0 436.622 1.602 50 0 IDAARP C[C@@H]1CCC[C@@H](C)[NH+]1CCN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1cccs1 ZINC000045945518 557553958 /nfs/dbraw/zinc/55/39/58/557553958.db2.gz KMRDHMXGSDUSPS-QZTJIDSGSA-N 2 0 442.651 1.824 50 0 IDAARP C[C@H]1CCC[C@H](C)[NH+]1CCN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1cccs1 ZINC000045945515 557553984 /nfs/dbraw/zinc/55/39/84/557553984.db2.gz KMRDHMXGSDUSPS-ROUUACIJSA-N 2 0 442.651 1.824 50 0 IDAARP CC[NH+](C)C[C@@H]1CCN(c2nc(NCCOC)nc(N3CC[C@@H](C[N@@H+](C)CC)C3)n2)C1 ZINC000229879086 557833328 /nfs/dbraw/zinc/83/33/28/557833328.db2.gz MYTIRILVWUEGQR-OALUTQOASA-N 3 0 434.633 1.486 50 0 IDAARP CC(C)[C@H]1C[N@H+](C)CCN1C(=O)C[C@]1(c2ccccc2F)CC(=O)N(CC[NH+](C)C)C1=O ZINC000299758052 568755421 /nfs/dbraw/zinc/75/54/21/568755421.db2.gz LCEDPVRUAAAWPE-HYBUGGRVSA-N 2 0 446.567 1.573 50 0 IDAARP CCC[NH+]1CCN(c2nnc(-n3cccc3C[NH2+]CCCN3CCOCC3)s2)CC1 ZINC000007002082 569117470 /nfs/dbraw/zinc/11/74/70/569117470.db2.gz BVYYGNWMLFDBSP-UHFFFAOYSA-N 2 0 433.626 1.673 50 0 IDAARP CC[C@@H]1CN(c2nc(C)nc(N3CC[NH+](CCOC)[C@@H](CC)C3)n2)CC[N@@H+]1CCOC ZINC000170598864 569142416 /nfs/dbraw/zinc/14/24/16/569142416.db2.gz PUCPNKSCNANVMW-BGYRXZFFSA-N 2 0 435.617 1.274 50 0 IDAARP CC[NH+](C)C[C@@H]1CCN(c2nc(NCCOC)nc(N3CC[C@H](C[N@@H+](C)CC)C3)n2)C1 ZINC000079102977 569325642 /nfs/dbraw/zinc/32/56/42/569325642.db2.gz MYTIRILVWUEGQR-KDURUIRLSA-N 2 0 434.633 1.486 50 0 IDAARP