smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C[NH2+]CC[C@@]2(Cc3ccccc3)C[C@@H](C)[N@H+](C)C[C@@H]2C)cc1OC ZINC000013475958 560811006 /nfs/dbraw/zinc/81/10/06/560811006.db2.gz FYBSRGAMRKRJQM-UZINWLIJSA-N 2 0 410.602 4.773 40 0 HJABRP CCn1cc(C[NH+]2CCC(c3cc(Nc4cccc(C)n4)cc(C)[nH+]3)CC2)c(C)n1 ZINC000257207965 568778421 /nfs/dbraw/zinc/77/84/21/568778421.db2.gz BKBVOPGFNBPBIE-UHFFFAOYSA-N 2 0 404.562 4.741 40 0 HJABRP CCC1=C(C[C@H]2[NH2+]CCc3cc(OC)c(OC)cc32)C[C@@H]2c3ccccc3CC[N@@H+]2C1 ZINC000001721518 557283039 /nfs/dbraw/zinc/28/30/39/557283039.db2.gz GAUYNTGXYGJOSH-JWQCQUIFSA-N 2 0 418.581 4.990 40 0 in-vitro HJABRP C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)cc2)C1 ZINC000038831707 558816875 /nfs/dbraw/zinc/81/68/75/558816875.db2.gz WJUVVGJLJVJPBO-JOCHJYFZSA-N 2 0 419.613 4.834 40 0 HJABRP CCCC[NH2+][C@H](C)[C@H](O)c1ccc(-c2ccc([C@H](O)[C@@H](C)[NH2+]CCCC)cc2)cc1 ZINC000004430024 569255385 /nfs/dbraw/zinc/25/53/85/569255385.db2.gz HLQCZIGONWBKKO-JHESGUABSA-N 2 0 412.618 4.977 40 0 HJABRP C[NH+](C)Cc1ccccc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2C[N@@H+](CC2CCCCC2)C1 ZINC000006137728 291275628 /nfs/dbraw/zinc/27/56/28/291275628.db2.gz FHLJTCJRKFJLFF-JTHBVZDNSA-N 2 0 419.613 4.576 40 0 biogenic,in-vitro HJABRP Cc1ccccc1C[NH+]1CCC(C(=O)NCc2cccc(C[NH+]3CCCCC3)c2)CC1 ZINC000038831208 558816772 /nfs/dbraw/zinc/81/67/72/558816772.db2.gz KMBSFTNQCSRUAO-UHFFFAOYSA-N 2 0 419.613 4.509 40 0 HJABRP C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)NCc3ccccc3C[NH+]3CCCCC3)cc2)C1 ZINC000224834435 568599308 /nfs/dbraw/zinc/59/93/08/568599308.db2.gz ICFUKGAUSYHJID-JOCHJYFZSA-N 2 0 419.613 4.834 40 0 HJABRP COc1ccc(C[N@H+](C)CC[C@@]2(c3ccccc3)C[C@H](C)[NH+](C)C[C@H]2C)cc1OC ZINC000005358755 557646624 /nfs/dbraw/zinc/64/66/24/557646624.db2.gz OJEZOEWJJBKOBO-YZIHRLCOSA-N 2 0 410.602 4.824 40 0 HJABRP O=C(NCc1cccc(C[NH+]2CCCCC2)c1)c1ccc(C[NH+]2CCCCCC2)cc1 ZINC000038831675 558816937 /nfs/dbraw/zinc/81/69/37/558816937.db2.gz XMKFUIBDHFWQMG-UHFFFAOYSA-N 2 0 419.613 4.979 40 0 HJABRP CC1CC[NH+](Cc2ccc(C(=O)NCc3cccc(C[NH+]4CCCCC4)c3)cc2)CC1 ZINC000038831695 558816942 /nfs/dbraw/zinc/81/69/42/558816942.db2.gz OKTYQCLZPPTIBI-UHFFFAOYSA-N 2 0 419.613 4.834 40 0 HJABRP COc1ccc(C[NH2+]CC[C@@]2(Cc3ccccc3)C[C@H](C)[N@H+](C)C[C@H]2C)cc1OC ZINC000004751975 568420023 /nfs/dbraw/zinc/42/00/23/568420023.db2.gz FYBSRGAMRKRJQM-SWYRRKHMSA-N 2 0 410.602 4.773 40 0 HJABRP O=C(NCc1ccccc1C[NH+]1CCCCC1)c1ccc(C[NH+]2CCCCCC2)cc1 ZINC000224842046 568599799 /nfs/dbraw/zinc/59/97/99/568599799.db2.gz CMQJIYJTOJXQCL-UHFFFAOYSA-N 2 0 419.613 4.979 40 0 HJABRP Cc1cc(N)c2cc(OCCCCOc3ccc4[nH+]c(C)cc(N)c4c3)ccc2[nH+]1 ZINC000001848318 569148116 /nfs/dbraw/zinc/14/81/16/569148116.db2.gz BGWFSRMRRHGVKS-UHFFFAOYSA-N 2 0 402.498 4.802 40 0 HJABRP C[C@H]1CCC[N@H+](Cc2ccc(C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)cc2)C1 ZINC000038831708 558816837 /nfs/dbraw/zinc/81/68/37/558816837.db2.gz WJUVVGJLJVJPBO-QFIPXVFZSA-N 2 0 419.613 4.834 40 0 HJABRP C[C@H]1CCC[N@H+](Cc2ccc(C(=O)NCc3cccc(C[NH+]4CCCCC4)c3)cc2)C1 ZINC000038831724 558816917 /nfs/dbraw/zinc/81/69/17/558816917.db2.gz JAAZYESBPNUWPW-QFIPXVFZSA-N 2 0 419.613 4.834 40 0 HJABRP C[NH2+][C@H](C)[C@@H]1[C@@H](O)C[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H]([NH2+]C)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000253589692 569251575 /nfs/dbraw/zinc/25/15/75/569251575.db2.gz LNZWKBNRYPYFPA-CYVWTEDLSA-N 2 0 404.683 4.838 40 0 HJABRP c1ccc(C[N@H+]2CC[C@@H]([NH2+]Cc3ccc4c(c3)OCO4)[C@@H](c3ccccc3)C2)cc1 ZINC000012113171 569344644 /nfs/dbraw/zinc/34/46/44/569344644.db2.gz KXBHLDGIMNJBAC-DNQXCXABSA-N 2 0 400.522 4.563 40 0 HJABRP COc1ccc(C[NH2+]CC[C@@]2(Cc3ccccc3)C[C@@H](C)[N@H+](C)C[C@H]2C)cc1OC ZINC000004751973 568420004 /nfs/dbraw/zinc/42/00/04/568420004.db2.gz FYBSRGAMRKRJQM-YPCDYVTLSA-N 2 0 410.602 4.773 40 0 HJABRP C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3ccc(OC4CC[NH+](C)CC4)cc3)cc2)C1 ZINC000219243203 568488471 /nfs/dbraw/zinc/48/84/71/568488471.db2.gz MRKYGNHVHOPDDQ-HXUWFJFHSA-N 2 0 421.585 4.644 40 0 HJABRP C[C@H]1CCC[N@H+](Cc2ccc(C(=O)NCc3ccccc3C[NH+]3CCCCC3)cc2)C1 ZINC000224834487 568599320 /nfs/dbraw/zinc/59/93/20/568599320.db2.gz ICFUKGAUSYHJID-QFIPXVFZSA-N 2 0 419.613 4.834 40 0 HJABRP CCC1=C(C[C@H]2[NH2+]CCc3ccccc32)C[C@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2C1 ZINC000003954405 557503643 /nfs/dbraw/zinc/50/36/43/557503643.db2.gz HDIJLRXRAJUXQB-RPBOFIJWSA-N 2 0 418.581 4.990 40 0 in-vivo HJABRP c1ccc(CC[NH+]2CCC(CCCC3CC[NH+](CCc4ccccn4)CC3)CC2)nc1 ZINC000015781501 558753608 /nfs/dbraw/zinc/75/36/08/558753608.db2.gz SEVAYKLDFUPKMC-UHFFFAOYSA-N 2 0 420.645 4.856 40 0 HJABRP O=C(NCc1cccc(C[NH+]2CCCCC2)c1)c1ccc(C[NH+]2CCCCC2)cc1 ZINC000038831637 558816865 /nfs/dbraw/zinc/81/68/65/558816865.db2.gz HOFQBUMPKOVULF-UHFFFAOYSA-N 2 0 405.586 4.588 40 0 HJABRP CC1(C)C[C@@]2(CCC[NH+](CCC[N@H+]3CCC[C@@]4(CCOC(C)(C)C4)C3)C2)CCO1 ZINC000005008161 560620837 /nfs/dbraw/zinc/62/08/37/560620837.db2.gz SWVWVYHFWXGIGF-PLQXJYEYSA-N 2 0 406.655 4.719 40 0 HJABRP CCCC[NH2+][C@H](C)[C@@H](O)c1ccc(-c2ccc([C@@H](O)[C@H](C)[NH2+]CCCC)cc2)cc1 ZINC000004430023 557554831 /nfs/dbraw/zinc/55/48/31/557554831.db2.gz HLQCZIGONWBKKO-SSVHHLKVSA-N 2 0 412.618 4.977 40 0 HJABRP CC[NH+](CC)C[C@@H]1CCC[N@H+](Cc2c3cccnc3[nH]c2-c2ccc(OC)cc2)C1 ZINC000012144240 558335888 /nfs/dbraw/zinc/33/58/88/558335888.db2.gz WPOZAEWIYCXDIT-IBGZPJMESA-N 2 0 406.574 4.792 40 0 HJABRP Cc1cccc(C[NH+]2CCC(C(=O)NCc3ccccc3C[NH+]3CCCCC3)CC2)c1 ZINC000224839370 568599540 /nfs/dbraw/zinc/59/95/40/568599540.db2.gz FGTYOBFHMMKNBG-UHFFFAOYSA-N 2 0 419.613 4.509 40 0 HJABRP CCn1cc(C[NH+]2CCC(c3cc(Nc4ccc(F)cn4)cc(C)[nH+]3)CC2)c(C)n1 ZINC000257256777 568792099 /nfs/dbraw/zinc/79/20/99/568792099.db2.gz KMWCPIWWTFYWHX-UHFFFAOYSA-N 2 0 408.525 4.572 40 0 HJABRP C[NH2+][C@@H](C)[C@@H]1[C@H](O)C[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H]([NH2+]C)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000253589694 569251606 /nfs/dbraw/zinc/25/16/06/569251606.db2.gz LNZWKBNRYPYFPA-JKMWNCPLSA-N 2 0 404.683 4.838 40 0 HJABRP CCn1c2ccc(C(=O)CCC[NH+](C)C)cc2c2cc(C(=O)CCC[NH+](C)C)ccc21 ZINC000001566073 557272480 /nfs/dbraw/zinc/27/24/80/557272480.db2.gz GZZYYJSRVCAKMZ-UHFFFAOYSA-N 2 0 421.585 4.863 40 0 HJABRP O=C(NCc1ccc(C[NH+]2CCCC2)cc1)c1ccc(C[NH+]2CCCCCC2)cc1 ZINC000038831665 558816871 /nfs/dbraw/zinc/81/68/71/558816871.db2.gz XKEWFWGPQUFUMH-UHFFFAOYSA-N 2 0 405.586 4.588 40 0 HJABRP C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)NCc3cccc(C[NH+]4CCCCC4)c3)cc2)C1 ZINC000038831723 558816961 /nfs/dbraw/zinc/81/69/61/558816961.db2.gz JAAZYESBPNUWPW-JOCHJYFZSA-N 2 0 419.613 4.834 40 0 HJABRP COc1ccc(C[NH2+]CC[C@@]2(Cc3ccccc3)C[C@H](C)[N@H+](C)C[C@@H]2C)cc1OC ZINC000013475962 560811032 /nfs/dbraw/zinc/81/10/32/560811032.db2.gz FYBSRGAMRKRJQM-WOVHNISZSA-N 2 0 410.602 4.773 40 0 HJABRP c1ccc(C[N@H+]2CC[C@H]([NH2+]Cc3ccc4c(c3)OCO4)[C@H](c3ccccc3)C2)cc1 ZINC000072341586 558940013 /nfs/dbraw/zinc/94/00/13/558940013.db2.gz KXBHLDGIMNJBAC-ZEQRLZLVSA-N 2 0 400.522 4.563 40 0 HJABRP Cc1ccccc1C[NH+]1CCC(C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)CC1 ZINC000038831199 558816768 /nfs/dbraw/zinc/81/67/68/558816768.db2.gz ACJKAXLRMOJKOC-UHFFFAOYSA-N 2 0 419.613 4.509 40 0 HJABRP Cc1cccc(C[NH+]2CCC(C(=O)NCc3cccc(C[NH+]4CCCCC4)c3)CC2)c1 ZINC000038831228 558816783 /nfs/dbraw/zinc/81/67/83/558816783.db2.gz PXQSNWYHLMMJJA-UHFFFAOYSA-N 2 0 419.613 4.509 40 0 HJABRP COc1ccc(C[N@H+](C)CC[C@@]2(c3ccccc3)C[C@@H](C)[NH+](C)C[C@@H]2C)cc1OC ZINC000012296217 560778841 /nfs/dbraw/zinc/77/88/41/560778841.db2.gz OJEZOEWJJBKOBO-LZCXECNNSA-N 2 0 410.602 4.824 40 0 HJABRP CC1CC[NH+](Cc2ccc(C(=O)Nc3ccc(OC4CC[NH+](C)CC4)cc3)cc2)CC1 ZINC000219237432 568488324 /nfs/dbraw/zinc/48/83/24/568488324.db2.gz ADNHQKONWYGFBK-UHFFFAOYSA-N 2 0 421.585 4.644 40 0 HJABRP Cc1ccccc1C[NH+]1CCC(C(=O)NCc2ccccc2C[NH+]2CCCCC2)CC1 ZINC000224839308 568599570 /nfs/dbraw/zinc/59/95/70/568599570.db2.gz FHOGAHZALZNOCD-UHFFFAOYSA-N 2 0 419.613 4.509 40 0 HJABRP Cc1ccc(C[NH+]2CCC(C(=O)NCc3ccccc3C[NH+]3CCCCC3)CC2)cc1 ZINC000224839433 568599592 /nfs/dbraw/zinc/59/95/92/568599592.db2.gz CWQQQFQJBHQHRK-UHFFFAOYSA-N 2 0 419.613 4.509 40 0 HJABRP Cc1cc(Nc2cnccn2)cc(C2CC[NH+](Cc3ccc4ncccc4c3)CC2)[nH+]1 ZINC000257238676 568787127 /nfs/dbraw/zinc/78/71/27/568787127.db2.gz HMAKKFLWNKYPFL-UHFFFAOYSA-N 2 0 410.525 4.851 40 0 HJABRP CCCC[NH2+][C@H](C)[C@@H](O)c1ccc(-c2ccc([C@H](O)[C@@H](C)[NH2+]CCCC)cc2)cc1 ZINC000004430026 557554813 /nfs/dbraw/zinc/55/48/13/557554813.db2.gz HLQCZIGONWBKKO-DOOQXGAZSA-N 2 0 412.618 4.977 40 0 HJABRP O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)c1ccc(C[NH+]2CCCCCC2)cc1 ZINC000038831666 558816842 /nfs/dbraw/zinc/81/68/42/558816842.db2.gz HAJIGMGOIIUOJJ-UHFFFAOYSA-N 2 0 419.613 4.979 40 0 HJABRP CCC1=C(C[C@H]2[NH2+]CCc3ccccc32)C[C@@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2C1 ZINC000004972680 557618655 /nfs/dbraw/zinc/61/86/55/557618655.db2.gz HDIJLRXRAJUXQB-JWQCQUIFSA-N 2 0 418.581 4.990 40 0 in-vivo HJABRP CC[NH+](CC)C[C@H]1CCC[N@H+](Cc2c3cccnc3[nH]c2-c2ccc(OC)cc2)C1 ZINC000012144241 558335903 /nfs/dbraw/zinc/33/59/03/558335903.db2.gz WPOZAEWIYCXDIT-LJQANCHMSA-N 2 0 406.574 4.792 40 0 HJABRP c1cc(CC[NH+]2CCC(CCCC3CC[NH+](CCc4ccncc4)CC3)CC2)ccn1 ZINC000015781957 559061776 /nfs/dbraw/zinc/06/17/76/559061776.db2.gz WSKZXUNEYKANQZ-UHFFFAOYSA-N 2 0 420.645 4.856 40 0 HJABRP C[NH2+][C@H](C)[C@@H]1[C@H](O)C[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H]([NH2+]C)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000253589698 569251586 /nfs/dbraw/zinc/25/15/86/569251586.db2.gz LNZWKBNRYPYFPA-OEQRLGNTSA-N 2 0 404.683 4.838 40 0 HJABRP CCC1=C(C[C@H]2[NH2+]CCc3cc(OC)c(OC)cc32)C[C@H]2c3ccccc3CC[N@@H+]2C1 ZINC000003954406 557503761 /nfs/dbraw/zinc/50/37/61/557503761.db2.gz GAUYNTGXYGJOSH-RPBOFIJWSA-N 2 0 418.581 4.990 40 0 in-vitro HJABRP O=C(NCc1cccc(C[NH+]2CCCC2)c1)c1ccc(C[NH+]2CCCCCC2)cc1 ZINC000038831674 558816851 /nfs/dbraw/zinc/81/68/51/558816851.db2.gz JVVFGYMKNLWBMC-UHFFFAOYSA-N 2 0 405.586 4.588 40 0 HJABRP C[NH+]1CCC(Oc2ccc(NC(=O)c3ccc(C[NH+]4CCCCCC4)cc3)cc2)CC1 ZINC000219965612 568500465 /nfs/dbraw/zinc/50/04/65/568500465.db2.gz FIAMEYJNLOVTAL-UHFFFAOYSA-N 2 0 421.585 4.788 40 0 HJABRP C[C@H]1CCCC[N@@H+]1Cc1cccc(NC(=O)C[NH+]2CCC(c3ccccc3)CC2)c1 ZINC000141570441 569354962 /nfs/dbraw/zinc/35/49/62/569354962.db2.gz LXIZWAHJCZGRDN-NRFANRHFSA-N 2 0 405.586 4.879 40 0 HJABRP CC1(C)NC(=[NH2+])NC(=[NH2+])N1c1ccc(CCCCc2ccc(Cl)cc2Cl)cc1 ZINC000017039536 558812368 /nfs/dbraw/zinc/81/23/68/558812368.db2.gz PDKJFRHBGYGOHD-UHFFFAOYSA-N 2 0 418.372 4.744 40 0 HJABRP C[C@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3ccc(OC4CC[NH+](C)CC4)cc3)cc2)C1 ZINC000219243278 568488535 /nfs/dbraw/zinc/48/85/35/568488535.db2.gz MRKYGNHVHOPDDQ-FQEVSTJZSA-N 2 0 421.585 4.644 40 0 HJABRP Cc1ccc(C[NH+]2CCC(C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)CC2)cc1 ZINC000038831239 558816785 /nfs/dbraw/zinc/81/67/85/558816785.db2.gz XDHIFYSRNPUFSH-UHFFFAOYSA-N 2 0 419.613 4.509 40 0 HJABRP Cc1cc(-c2cnc(C(C)(C)C)nc2C2CC[NH+](Cc3ccc(C[NH3+])cc3)CC2)on1 ZINC000072353527 559176740 /nfs/dbraw/zinc/17/67/40/559176740.db2.gz JQFLDGBCVPATQE-UHFFFAOYSA-N 2 0 419.573 4.576 40 0 HJABRP C[C@@H]1CCCC[N@@H+]1Cc1cccc(NC(=O)C[NH+]2CCC(c3ccccc3)CC2)c1 ZINC000141570249 569354980 /nfs/dbraw/zinc/35/49/80/569354980.db2.gz LXIZWAHJCZGRDN-OAQYLSRUSA-N 2 0 405.586 4.879 40 0 HJABRP O=C(NCc1ccccc1C[NH+]1CCCCC1)c1ccc(C[NH+]2CCCCC2)cc1 ZINC000010282829 557858150 /nfs/dbraw/zinc/85/81/50/557858150.db2.gz MSXUADLQFUSYMU-UHFFFAOYSA-N 2 0 405.586 4.588 40 0 HJABRP CC1(C)CC(N(Cc2cccn2-c2cc[nH+]cc2)Cc2ccccn2)CC(C)(C)[NH2+]1 ZINC000036740507 558801853 /nfs/dbraw/zinc/80/18/53/558801853.db2.gz ZLOISVZIXVGMLE-UHFFFAOYSA-N 2 0 403.574 4.579 40 0 HJABRP CC1(C)C[C@@]2(CCC[NH+](CCC[N@H+]3CCC[C@]4(CCOC(C)(C)C4)C3)C2)CCO1 ZINC000005008160 560620764 /nfs/dbraw/zinc/62/07/64/560620764.db2.gz SWVWVYHFWXGIGF-JWQCQUIFSA-N 2 0 406.655 4.719 40 0 HJABRP O=C(NCc1ccccc1C[NH+]1CCCC1)c1ccc(C[NH+]2CCCCCC2)cc1 ZINC000224792741 568596951 /nfs/dbraw/zinc/59/69/51/568596951.db2.gz RKNDNDXBBYGTCQ-UHFFFAOYSA-N 2 0 405.586 4.588 40 0 HJABRP Cc1ccc(C[NH+]2CCC(C(=O)NCc3cccc(C[NH+]4CCCCC4)c3)CC2)cc1 ZINC000038831248 558816671 /nfs/dbraw/zinc/81/66/71/558816671.db2.gz HIRZEUYVSFGJRD-UHFFFAOYSA-N 2 0 419.613 4.509 40 0 HJABRP C[n+]1c2ccccc2sc1Cc1ccc(Cc2sc3ccccc3[n+]2C)cc1 ZINC000002703515 557369087 /nfs/dbraw/zinc/36/90/87/557369087.db2.gz WNYWSMWKQBLMGY-UHFFFAOYSA-N 2 0 402.588 4.947 40 0 HJABRP COc1ccc(C[N@H+](C)CC[C@@]2(c3ccccc3)C[C@@H](C)[NH+](C)C[C@H]2C)cc1OC ZINC000005355795 557646698 /nfs/dbraw/zinc/64/66/98/557646698.db2.gz OJEZOEWJJBKOBO-IPVFLDMMSA-N 2 0 410.602 4.824 40 0 HJABRP C[NH2+][C@H](C)[C@@H]1[C@@H](O)C[C@]2(C)[C@H]3CC[C@H]4[C@@]5(C[C@]35CC[C@@]12C)CC[C@@H]([NH2+]C)C4(C)C ZINC000584577204 569048633 /nfs/dbraw/zinc/04/86/33/569048633.db2.gz GMNAPBAUIVITMI-MEUCKUTCSA-N 2 0 402.667 4.592 40 0 HJABRP Cc1cccc(C[NH+]2CCC(C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)CC2)c1 ZINC000038831219 558816680 /nfs/dbraw/zinc/81/66/80/558816680.db2.gz DQZPKDYUUJQRJS-UHFFFAOYSA-N 2 0 419.613 4.509 40 0 HJABRP CC1CC[NH+](Cc2ccc(C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)cc2)CC1 ZINC000038831686 558816944 /nfs/dbraw/zinc/81/69/44/558816944.db2.gz LGDUAIDBJMSOHA-UHFFFAOYSA-N 2 0 419.613 4.834 40 0 HJABRP CC1(C)C[C@]2(CCC[NH+](CCC[N@H+]3CCC[C@@]4(CCOC(C)(C)C4)C3)C2)CCO1 ZINC000013424566 560811246 /nfs/dbraw/zinc/81/12/46/560811246.db2.gz SWVWVYHFWXGIGF-DQEYMECFSA-N 2 0 406.655 4.719 40 0 HJABRP C[NH2+][C@@H](C)[C@@H]1[C@@H](O)C[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H]([NH2+]C)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000253589696 569251677 /nfs/dbraw/zinc/25/16/77/569251677.db2.gz LNZWKBNRYPYFPA-MDIVKLRESA-N 2 0 404.683 4.838 40 0 HJABRP CC[NH+](CC)CCOC(=O)c1cccc(-c2ccccc2)c1OCC[NH+](CC)CC ZINC000004416993 557553572 /nfs/dbraw/zinc/55/35/72/557553572.db2.gz WFUKEIRQJYEHNN-UHFFFAOYSA-N 2 0 412.574 4.573 40 0 HJABRP CCCC[NH2+][C@H](C)[C@@H](O)c1ccc(-c2ccc([C@H](O)[C@H](C)[NH2+]CCCC)cc2)cc1 ZINC000004430025 557554824 /nfs/dbraw/zinc/55/48/24/557554824.db2.gz HLQCZIGONWBKKO-KYVQNOJUSA-N 2 0 412.618 4.977 40 0 HJABRP c1ccc(C[N@H+]2CC[C@@H]([NH2+]Cc3ccc4c(c3)OCO4)[C@H](c3ccccc3)C2)cc1 ZINC000012113170 558326804 /nfs/dbraw/zinc/32/68/04/558326804.db2.gz KXBHLDGIMNJBAC-BJKOFHAPSA-N 2 0 400.522 4.563 40 0 HJABRP CC1CC[NH+](Cc2ccc(C(=O)NCc3ccccc3C[NH+]3CCCCC3)cc2)CC1 ZINC000224834370 568599050 /nfs/dbraw/zinc/59/90/50/568599050.db2.gz ZFGNMLFBYONSLQ-UHFFFAOYSA-N 2 0 419.613 4.834 40 0 HJABRP Cc1cc(Nc2ncccn2)cc(C2CC[NH+](Cc3ccnc4ccccc34)CC2)[nH+]1 ZINC000585176604 559069546 /nfs/dbraw/zinc/06/95/46/559069546.db2.gz SBIDIDSOTWOZDS-UHFFFAOYSA-N 2 0 410.525 4.851 40 0 HJABRP c1ccc(C[N@H+]2CC[C@H]([NH2+]Cc3ccc4c(c3)OCO4)[C@@H](c3ccccc3)C2)cc1 ZINC000253588631 569318029 /nfs/dbraw/zinc/31/80/29/569318029.db2.gz KXBHLDGIMNJBAC-RPWUZVMVSA-N 2 0 400.522 4.563 40 0 HJABRP