smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C2=NC(C=C3c4ccccc4[NH+]=C3C)C(=O)O2)cc1 ZINC000101886458 219169684 /nfs/dbraw/zinc/16/96/84/219169684.db2.gz QLECYKQCKALBFV-LFIBNONCSA-N 1 2 332.359 4.702 1 0 EJAFLO Clc1ccc(Cl)c(CO[C@H]2CCCC[C@@H]2n2cc[nH+]c2)c1 ZINC000066074129 215006078 /nfs/dbraw/zinc/00/60/78/215006078.db2.gz UZJXFKKOVXHTAZ-HOTGVXAUSA-N 1 2 325.239 4.890 1 0 EJAFLO COc1ccc([C@@H](Cc2ccccc2-n2cccc2)n2cc[nH+]c2)cc1 ZINC000028243311 202167798 /nfs/dbraw/zinc/16/77/98/202167798.db2.gz XTHUDVDTBSMOEK-JOCHJYFZSA-N 1 2 343.430 4.515 1 0 EJAFLO CCC[N@@H+]1CCc2c3cc(Cl)ccc3[nH]c2[C@H]1c1cccc(O)c1 ZINC000049802866 214033281 /nfs/dbraw/zinc/03/32/81/214033281.db2.gz WCTKDNLFFHJUBH-HXUWFJFHSA-N 1 2 340.854 4.884 1 0 EJAFLO CCC[N@H+]1CCc2c3cc(Cl)ccc3[nH]c2[C@H]1c1cccc(O)c1 ZINC000049802866 214033285 /nfs/dbraw/zinc/03/32/85/214033285.db2.gz WCTKDNLFFHJUBH-HXUWFJFHSA-N 1 2 340.854 4.884 1 0 EJAFLO CCc1cn2c3ccccc3n(CCOc3ccc(Cl)cc3)c2[nH+]1 ZINC000169310417 529637447 /nfs/dbraw/zinc/63/74/47/529637447.db2.gz ORJANYCTUULPCF-UHFFFAOYSA-N 1 2 339.826 4.584 1 0 EJAFLO Cc1c([C@@H](C)n2cc[nH+]c2)c2ccccc2n1Cc1ccc(F)cc1 ZINC000003648591 210070295 /nfs/dbraw/zinc/07/02/95/210070295.db2.gz ZSJJFARPZVXXQF-OAHLLOKOSA-N 1 2 333.410 4.943 1 0 EJAFLO O=C(Nc1cc(NCc2ccccc2)[nH+]c2ccccc12)C1CCCC1 ZINC000040873201 213396359 /nfs/dbraw/zinc/39/63/59/213396359.db2.gz BPXDBCMGKGWTEW-UHFFFAOYSA-N 1 2 345.446 4.976 1 0 EJAFLO Cc1c[nH+]cc(-c2ccc3[nH]nc(-c4nc5ccccc5[nH]4)c3c2)c1C ZINC000072177853 216065733 /nfs/dbraw/zinc/06/57/33/216065733.db2.gz XPBWELPLFWRJQZ-UHFFFAOYSA-N 1 2 339.402 4.785 1 0 EJAFLO CCCCCC[N@@H+]1CCc2c(c3cc(Br)ccc3n2C)C1 ZINC000071333722 203092486 /nfs/dbraw/zinc/09/24/86/203092486.db2.gz BVIOXMZFMBYJIZ-UHFFFAOYSA-N 1 2 349.316 4.879 1 0 EJAFLO CCCCCC[N@H+]1CCc2c(c3cc(Br)ccc3n2C)C1 ZINC000071333722 203092490 /nfs/dbraw/zinc/09/24/90/203092490.db2.gz BVIOXMZFMBYJIZ-UHFFFAOYSA-N 1 2 349.316 4.879 1 0 EJAFLO FC(F)(F)c1ccc(O[C@@H](Cn2cc[nH+]c2)c2ccccc2)cc1 ZINC000049802578 214033049 /nfs/dbraw/zinc/03/30/49/214033049.db2.gz DPORDIXTZFLLFR-KRWDZBQOSA-N 1 2 332.325 4.722 1 0 EJAFLO C[C@H]1C[N@H+](Cc2nc(-c3ccccc3)cs2)Cc2ccccc2O1 ZINC000067473319 215151973 /nfs/dbraw/zinc/15/19/73/215151973.db2.gz NIRQEJZBOLWHMX-HNNXBMFYSA-N 1 2 336.460 4.593 1 0 EJAFLO C[C@H]1C[N@@H+](Cc2nc(-c3ccccc3)cs2)Cc2ccccc2O1 ZINC000067473319 215151976 /nfs/dbraw/zinc/15/19/76/215151976.db2.gz NIRQEJZBOLWHMX-HNNXBMFYSA-N 1 2 336.460 4.593 1 0 EJAFLO C/C(=C1\c2ccc(Cl)cc2N(c2ccccc2)C1=O)[NH+]1CCCC1 ZINC000027518083 202156606 /nfs/dbraw/zinc/15/66/06/202156606.db2.gz HVJCNUSGXFLKJH-RGEXLXHISA-N 1 2 338.838 4.845 1 0 EJAFLO COc1cccc2nc(Nc3c(C)cccc3Cl)c3c[nH+]cn3c21 ZINC000013860302 211651704 /nfs/dbraw/zinc/65/17/04/211651704.db2.gz NWSYOBUIPKAVEH-UHFFFAOYSA-N 1 2 338.798 4.597 1 0 EJAFLO Clc1ccc([C@@]2(Cn3cc[nH+]c3)OCc3ccccc32)c(Cl)c1 ZINC000003794684 210075078 /nfs/dbraw/zinc/07/50/78/210075078.db2.gz RSQAKYTWULYVRE-SFHVURJKSA-N 1 2 345.229 4.664 1 0 EJAFLO COC(=O)c1ccc2[nH+]c(C3CCCCC3)c(Cc3ccccc3)n2c1 ZINC000072139748 216025696 /nfs/dbraw/zinc/02/56/96/216025696.db2.gz LMDUDDZTJIBLLV-UHFFFAOYSA-N 1 2 348.446 4.759 3 0 EJAFLO CCCCN(CCCC)c1[nH+]cnc2c1cnn2-c1cccc(C)c1 ZINC000003912264 201584946 /nfs/dbraw/zinc/58/49/46/201584946.db2.gz ABRYYIDYPOANDR-UHFFFAOYSA-N 1 2 337.471 4.531 1 0 EJAFLO CCC[N@@H+]1CCc2c3cc(CC)ccc3[nH]c2[C@@H]1c1cccc(O)c1 ZINC000071281528 203089741 /nfs/dbraw/zinc/08/97/41/203089741.db2.gz QUXKFGUWXJOCIC-QFIPXVFZSA-N 1 2 334.463 4.793 1 0 EJAFLO CCC[N@H+]1CCc2c3cc(CC)ccc3[nH]c2[C@@H]1c1cccc(O)c1 ZINC000071281528 203089743 /nfs/dbraw/zinc/08/97/43/203089743.db2.gz QUXKFGUWXJOCIC-QFIPXVFZSA-N 1 2 334.463 4.793 1 0 EJAFLO Oc1ccc([C@H]2C[C@@H](n3cc[nH+]c3)c3ccc4ccccc4c3O2)cc1 ZINC000071295201 203090713 /nfs/dbraw/zinc/09/07/13/203090713.db2.gz LMFAEPJNNLMYSN-NHCUHLMSSA-N 1 2 342.398 4.855 1 0 EJAFLO CCOc1ccc(OC)cc1Nc1cc(C)[nH+]c2ccc3[nH]cnc3c12 ZINC000039214868 213231998 /nfs/dbraw/zinc/23/19/98/213231998.db2.gz WGJHLUHHRUPMSQ-UHFFFAOYSA-N 1 2 348.406 4.570 1 0 EJAFLO Clc1ccc([C@@H](c2ccc(-n3cccc3)cc2)n2cc[nH+]c2)cc1 ZINC000028236785 202168099 /nfs/dbraw/zinc/16/80/99/202168099.db2.gz XMQSYPCFQLQMOR-FQEVSTJZSA-N 1 2 333.822 4.965 1 0 EJAFLO CSc1nc(-c2ccc(F)cc2)c(-c2cc[nH+]c(NC(C)C)c2)[nH]1 ZINC000071318710 203092195 /nfs/dbraw/zinc/09/21/95/203092195.db2.gz YMBYZMZNBCOMJZ-UHFFFAOYSA-N 1 2 342.443 4.820 1 0 EJAFLO COC(=O)c1ccc2[nH+]c(C3CCCCC3)c(CC(C)(C)C)n2c1 ZINC000072122635 203163409 /nfs/dbraw/zinc/16/34/09/203163409.db2.gz HBAAABBENHIOQB-UHFFFAOYSA-N 1 2 328.456 4.757 3 0 EJAFLO Cc1ccc([C@H]2[NH2+][C@@H](c3ccc(C)cc3)C(C)(C)c3nnsc32)cc1 ZINC000103278513 219281284 /nfs/dbraw/zinc/28/12/84/219281284.db2.gz XDJIYQAXBWUUGY-MJGOQNOKSA-N 1 2 349.503 4.866 1 0 EJAFLO Cc1cc(Nc2ccc(F)c(Cl)c2)c2c3nc[nH]c3ccc2[nH+]1 ZINC000039214825 213231786 /nfs/dbraw/zinc/23/17/86/213231786.db2.gz WPUOXALFLJJUMI-UHFFFAOYSA-N 1 2 326.762 4.956 1 0 EJAFLO Nc1cccc(Cn2c(-c3ccccc3)ccc2-c2ccccc2)[nH+]1 ZINC000035839500 213050733 /nfs/dbraw/zinc/05/07/33/213050733.db2.gz YHVWXXWLRGWNEE-UHFFFAOYSA-N 1 2 325.415 4.848 1 0 EJAFLO CCCc1[nH+]c2ccc(Br)cn2c1Cc1ccccc1 ZINC000072136622 216024562 /nfs/dbraw/zinc/02/45/62/216024562.db2.gz XFIHYZSBKWYLOA-UHFFFAOYSA-N 1 2 329.241 4.640 3 0 EJAFLO O=C1C[C@@H](c2ccccc2)[NH2+][C@@H](c2ccccc2)[C@@H]1Cc1ccccc1 ZINC000005002464 210357341 /nfs/dbraw/zinc/35/73/41/210357341.db2.gz ZHMWAECVOGMYGO-GPXNEJASSA-N 1 2 341.454 4.890 1 0 EJAFLO C[N@@H+]1CCc2c(c3cc(Cl)ccc3n2Cc2ccc(Cl)cc2)C1 ZINC000168994262 529811911 /nfs/dbraw/zinc/81/19/11/529811911.db2.gz PTSDCSIDVPXWAO-UHFFFAOYSA-N 1 2 345.273 4.984 1 0 EJAFLO C[N@H+]1CCc2c(c3cc(Cl)ccc3n2Cc2ccc(Cl)cc2)C1 ZINC000168994262 529811913 /nfs/dbraw/zinc/81/19/13/529811913.db2.gz PTSDCSIDVPXWAO-UHFFFAOYSA-N 1 2 345.273 4.984 1 0 EJAFLO Clc1ccc(C2(C[NH+]3CCOCC3)CCCCC2)cc1Cl ZINC000066079227 215007575 /nfs/dbraw/zinc/00/75/75/215007575.db2.gz YOVGBLUPSNTJCU-UHFFFAOYSA-N 1 2 328.283 4.528 1 0 EJAFLO c1cn(N(Cc2ccccc2)Cc2ccc(-c3ccccc3)cc2)c[nH+]1 ZINC000003639508 210069989 /nfs/dbraw/zinc/06/99/89/210069989.db2.gz PHOWNTQCWGWFEX-UHFFFAOYSA-N 1 2 339.442 4.889 1 0 in-vivo EJAFLO CNc1nc(Nc2ccc(-c3nc4ccccc4s3)cc2)cc[nH+]1 ZINC000040395547 213297444 /nfs/dbraw/zinc/29/74/44/213297444.db2.gz IXMITROVYBNKPV-UHFFFAOYSA-N 1 2 333.420 4.539 1 0 EJAFLO O=C(c1ccc(Cl)cc1Cl)[C@H](Cn1cc[nH+]c1)c1ccccc1 ZINC000026404986 212519014 /nfs/dbraw/zinc/51/90/14/212519014.db2.gz CAEYYLSOEAGNGX-MRXNPFEDSA-N 1 2 345.229 4.857 1 0 EJAFLO Oc1ccc([C@@H]2C[C@@H](n3cc[nH+]c3)c3ccc4ccccc4c3O2)cc1 ZINC000071295200 203091127 /nfs/dbraw/zinc/09/11/27/203091127.db2.gz LMFAEPJNNLMYSN-RTWAWAEBSA-N 1 2 342.398 4.855 1 0 EJAFLO FC(F)(F)c1cccc(Nc2[nH+]cnc3[nH]c4c(c32)CCCC4)c1 ZINC000003815336 210076744 /nfs/dbraw/zinc/07/67/44/210076744.db2.gz JCCYHFCPFOFIMP-UHFFFAOYSA-N 1 2 332.329 4.599 1 0 EJAFLO Cc1c([C@H](C)n2cc[nH+]c2)c2ccccc2n1Cc1ccc(F)cc1 ZINC000003648594 210070240 /nfs/dbraw/zinc/07/02/40/210070240.db2.gz ZSJJFARPZVXXQF-HNNXBMFYSA-N 1 2 333.410 4.943 1 0 EJAFLO FC(F)(F)Oc1ccc(Nc2[nH]c3cc(Cl)ccc3[nH+]2)cc1 ZINC000040379048 213293075 /nfs/dbraw/zinc/29/30/75/213293075.db2.gz IYXKHSVZPKNRIC-UHFFFAOYSA-N 1 2 327.693 4.859 1 0 EJAFLO CC(C)=CC[N@@H+]1[C@@H](C)Cn2c(=S)[nH]c3cc(Cl)cc(c32)[C@@H]1C ZINC000027870596 202161505 /nfs/dbraw/zinc/16/15/05/202161505.db2.gz SIUWCFHEUWWLTD-RYUDHWBXSA-N 1 2 335.904 4.710 1 0 EJAFLO CC(C)=CC[N@H+]1[C@@H](C)Cn2c(=S)[nH]c3cc(Cl)cc(c32)[C@@H]1C ZINC000027870596 202161508 /nfs/dbraw/zinc/16/15/08/202161508.db2.gz SIUWCFHEUWWLTD-RYUDHWBXSA-N 1 2 335.904 4.710 1 0 EJAFLO Cc1ccc([C@@H]2[NH2+][C@@H](c3ccc(C)cc3)C(C)(C)c3nnsc32)cc1 ZINC000103278515 204072024 /nfs/dbraw/zinc/07/20/24/204072024.db2.gz XDJIYQAXBWUUGY-HKUYNNGSSA-N 1 2 349.503 4.866 1 0 EJAFLO FC(F)(F)c1ccccc1-c1nc2ccccc2c(-n2cc[nH+]c2)n1 ZINC000004239395 210149629 /nfs/dbraw/zinc/14/96/29/210149629.db2.gz HQYGHHJZHXCVQC-UHFFFAOYSA-N 1 2 340.308 4.501 1 0 EJAFLO C[NH+](C)Cc1cc(Cl)cc2c(=O)cc(-c3ccccc3Cl)oc12 ZINC000103206219 219268875 /nfs/dbraw/zinc/26/88/75/219268875.db2.gz YQVVNNQBLGPVJM-UHFFFAOYSA-N 1 2 348.229 4.828 1 0 EJAFLO c1cn(CCC2(c3ccc4ccccc4c3)SCCS2)c[nH+]1 ZINC000027860740 202160125 /nfs/dbraw/zinc/16/01/25/202160125.db2.gz RGNVFBHCMKXUJN-UHFFFAOYSA-N 1 2 326.490 4.759 1 0 EJAFLO Clc1cc2[nH+]c(NC3CC3)n(Cc3ccccc3)c2cc1Cl ZINC000028256513 202167514 /nfs/dbraw/zinc/16/75/14/202167514.db2.gz GSVJCGPPBQGPLZ-UHFFFAOYSA-N 1 2 332.234 4.966 1 0 EJAFLO O=C1C[N@H+](Cc2ccccc2)C[C@@H]1C(c1ccccc1)c1ccccc1 ZINC000072115012 216011334 /nfs/dbraw/zinc/01/13/34/216011334.db2.gz GRFYEHKKMMKGFN-QFIPXVFZSA-N 1 2 341.454 4.520 1 0 EJAFLO O=C1C[N@@H+](Cc2ccccc2)C[C@@H]1C(c1ccccc1)c1ccccc1 ZINC000072115012 216011335 /nfs/dbraw/zinc/01/13/35/216011335.db2.gz GRFYEHKKMMKGFN-QFIPXVFZSA-N 1 2 341.454 4.520 1 0 EJAFLO Cc1cccc(C)c1Nc1c(-c2ccc(O)cc2O)[nH+]c2ccccn21 ZINC000072124918 216016224 /nfs/dbraw/zinc/01/62/24/216016224.db2.gz YXVFJWWQKGADLA-UHFFFAOYSA-N 1 2 345.402 4.773 1 0 EJAFLO [NH2+]=C(Nc1ccc2c(c1)N(C1CCCCC1)CC2)c1cccs1 ZINC000073390209 216382645 /nfs/dbraw/zinc/38/26/45/216382645.db2.gz MMLFTYMILUDDSF-UHFFFAOYSA-N 1 2 325.481 4.881 1 0 EJAFLO CCCc1[nH+]c2c(C)cc(Br)cn2c1Cc1ccccc1 ZINC000073334991 203263863 /nfs/dbraw/zinc/26/38/63/203263863.db2.gz AOXRMASEADNHMK-UHFFFAOYSA-N 1 2 343.268 4.949 3 0 EJAFLO CCC[N@@H+]1CCc2c3cc(Cl)ccc3[nH]c2[C@@H]1c1cccc(O)c1 ZINC000049802865 214032436 /nfs/dbraw/zinc/03/24/36/214032436.db2.gz WCTKDNLFFHJUBH-FQEVSTJZSA-N 1 2 340.854 4.884 1 0 EJAFLO CCC[N@H+]1CCc2c3cc(Cl)ccc3[nH]c2[C@@H]1c1cccc(O)c1 ZINC000049802865 214032440 /nfs/dbraw/zinc/03/24/40/214032440.db2.gz WCTKDNLFFHJUBH-FQEVSTJZSA-N 1 2 340.854 4.884 1 0 EJAFLO Clc1ccc(CO[C@H]2CCCC[C@@H]2n2cc[nH+]c2)c(Cl)c1 ZINC000066074130 215006621 /nfs/dbraw/zinc/00/66/21/215006621.db2.gz OPNOVOBHUIEVDW-HOTGVXAUSA-N 1 2 325.239 4.890 1 0 EJAFLO CC[N@@H+]1CCC/C1=C1\c2ccccc2N(c2cccc(Cl)c2)C1=O ZINC000039613738 213240432 /nfs/dbraw/zinc/24/04/32/213240432.db2.gz VDXAFZUNXRJNLQ-HNENSFHCSA-N 1 2 338.838 4.845 1 0 EJAFLO CC[N@H+]1CCC/C1=C1\c2ccccc2N(c2cccc(Cl)c2)C1=O ZINC000039613738 213240434 /nfs/dbraw/zinc/24/04/34/213240434.db2.gz VDXAFZUNXRJNLQ-HNENSFHCSA-N 1 2 338.838 4.845 1 0 EJAFLO O=C(c1ccc(Cl)cc1Cl)[C@@H](Cn1cc[nH+]c1)c1ccccc1 ZINC000026404983 202143232 /nfs/dbraw/zinc/14/32/32/202143232.db2.gz CAEYYLSOEAGNGX-INIZCTEOSA-N 1 2 345.229 4.857 1 0 EJAFLO Clc1ccc(-n2ccc([C@@H](c3ccccc3)n3cc[nH+]c3)c2)cc1 ZINC000028239864 202168523 /nfs/dbraw/zinc/16/85/23/202168523.db2.gz BTFMOPLTQVBOPA-HXUWFJFHSA-N 1 2 333.822 4.965 1 0 EJAFLO Cc1cn(Cc2coc(-c3cccc(F)c3)n2)c(-c2ccccc2)[nH+]1 ZINC000072100878 216008279 /nfs/dbraw/zinc/00/82/79/216008279.db2.gz CLXOQORZSDEGHA-UHFFFAOYSA-N 1 2 333.366 4.701 1 0 EJAFLO COc1ccc(-c2[nH+]c3ccc(C)cn3c2CC(C)(C)C)cc1OC ZINC000072136719 203167927 /nfs/dbraw/zinc/16/79/27/203167927.db2.gz MDJCUGNZDHSBPZ-UHFFFAOYSA-N 1 2 338.451 4.916 3 0 EJAFLO COc1ccc(/C=C2\CCC[NH+]=C2c2cccnc2)c(OC(C)C)c1 ZINC000049808523 214033765 /nfs/dbraw/zinc/03/37/65/214033765.db2.gz VFPRCSZVPGGWFP-SFQUDFHCSA-N 1 2 336.435 4.544 1 0 EJAFLO CCC(=O)c1ccc(Nc2cc(C)[nH+]c3ccc4[nH]cnc4c23)cc1 ZINC000039214877 213231191 /nfs/dbraw/zinc/23/11/91/213231191.db2.gz YXFAWTUYGQUDKE-UHFFFAOYSA-N 1 2 330.391 4.756 1 0 EJAFLO Nc1ccc(-c2cc3c(nc[nH+]c3Nc3cccc(Cl)c3)[nH]2)cc1 ZINC000038391737 213208821 /nfs/dbraw/zinc/20/88/21/213208821.db2.gz UZDFIMXOVIIKQO-UHFFFAOYSA-N 1 2 335.798 4.604 1 0 EJAFLO O=C1C[N@H+](Cc2ccccc2)C[C@H]1C(c1ccccc1)c1ccccc1 ZINC000072115013 216011257 /nfs/dbraw/zinc/01/12/57/216011257.db2.gz GRFYEHKKMMKGFN-JOCHJYFZSA-N 1 2 341.454 4.520 1 0 EJAFLO O=C1C[N@@H+](Cc2ccccc2)C[C@H]1C(c1ccccc1)c1ccccc1 ZINC000072115013 216011258 /nfs/dbraw/zinc/01/12/58/216011258.db2.gz GRFYEHKKMMKGFN-JOCHJYFZSA-N 1 2 341.454 4.520 1 0 EJAFLO COc1cc2c(cc1OCc1ccccc1)C(c1ccccc1)=[NH+]CC2 ZINC000167656945 533172602 /nfs/dbraw/zinc/17/26/02/533172602.db2.gz GJTLMXPOVUBYHR-UHFFFAOYSA-N 1 2 343.426 4.668 1 0 EJAFLO COc1cccc(-c2cnc(Nc3c(C)cccc3C)c3c[nH+]cn32)c1 ZINC000013981058 581099367 /nfs/dbraw/zinc/09/93/67/581099367.db2.gz ZCLXAXHTAJEMAU-UHFFFAOYSA-N 1 2 344.418 4.765 1 0 EJAFLO COc1ccc(-c2nc(Cn3cc(C)[nH+]c3-c3ccccc3)co2)cc1 ZINC000072184883 216066933 /nfs/dbraw/zinc/06/69/33/216066933.db2.gz OAZADZWYVXIDRF-UHFFFAOYSA-N 1 2 345.402 4.570 1 0 EJAFLO CCC[N@@H+]1CCc2c3cc(CC)ccc3[nH]c2[C@H]1c1cccc(O)c1 ZINC000071281530 203090004 /nfs/dbraw/zinc/09/00/04/203090004.db2.gz QUXKFGUWXJOCIC-JOCHJYFZSA-N 1 2 334.463 4.793 1 0 EJAFLO CCC[N@H+]1CCc2c3cc(CC)ccc3[nH]c2[C@H]1c1cccc(O)c1 ZINC000071281530 203090005 /nfs/dbraw/zinc/09/00/05/203090005.db2.gz QUXKFGUWXJOCIC-JOCHJYFZSA-N 1 2 334.463 4.793 1 0 EJAFLO CC[NH+](/C=C1/c2ccccc2N(c2cccc(Cl)c2)C1=O)CC ZINC000101311965 204003486 /nfs/dbraw/zinc/00/34/86/204003486.db2.gz MCBDPHFNCYYGFP-LGMDPLHJSA-N 1 2 326.827 4.701 1 0 EJAFLO CSc1ccc(-c2ccc3c(c2)SC(=[NH2+])N2CCCN=C32)cc1 ZINC000095572052 218438614 /nfs/dbraw/zinc/43/86/14/218438614.db2.gz YLIMEMZUUJQRIC-UHFFFAOYSA-N 1 2 339.489 4.568 1 0 EJAFLO C[C@@H]1C[N@H+](Cc2nc(-c3ccccc3)cs2)Cc2ccccc2O1 ZINC000067473318 215152428 /nfs/dbraw/zinc/15/24/28/215152428.db2.gz NIRQEJZBOLWHMX-OAHLLOKOSA-N 1 2 336.460 4.593 1 0 EJAFLO C[C@@H]1C[N@@H+](Cc2nc(-c3ccccc3)cs2)Cc2ccccc2O1 ZINC000067473318 215152430 /nfs/dbraw/zinc/15/24/30/215152430.db2.gz NIRQEJZBOLWHMX-OAHLLOKOSA-N 1 2 336.460 4.593 1 0 EJAFLO Cc1ccc([C@H]2[NH2+][C@H](c3ccc(C)cc3)C(C)(C)c3nnsc32)cc1 ZINC000103278517 204072211 /nfs/dbraw/zinc/07/22/11/204072211.db2.gz XDJIYQAXBWUUGY-IEBWSBKVSA-N 1 2 349.503 4.866 1 0 EJAFLO CCN1CCc2cccc([C@H](c3cccc(Cl)c3)n3cc[nH+]c3)c21 ZINC000013489543 211567082 /nfs/dbraw/zinc/56/70/82/211567082.db2.gz QRTIJMRHANZUDX-FQEVSTJZSA-N 1 2 337.854 4.557 1 0 EJAFLO CCn1cc[nH+]c1CN1CCc2c3ccccc3[nH]c2[C@H]1C(C)(C)C ZINC000012306512 211342175 /nfs/dbraw/zinc/34/21/75/211342175.db2.gz PDCTWJVTWDDQFM-FQEVSTJZSA-N 1 2 336.483 4.530 3 0 EJAFLO c1cn(-c2nc(N3CCCCC3)[nH+]c3ccccc32)c2ccccc12 ZINC000040380392 132399102 /nfs/dbraw/zinc/39/91/02/132399102.db2.gz CDNRORVRHJSELB-UHFFFAOYSA-N 1 2 328.419 4.564 1 0 EJAFLO Cc1ccc([C@H]2[NH2+][C@@H](c3ccc(C)cc3)c3snnc3C2(C)C)cc1 ZINC000103278520 219281508 /nfs/dbraw/zinc/28/15/08/219281508.db2.gz XDJIYQAXBWUUGY-PKOBYXMFSA-N 1 2 349.503 4.866 1 0 EJAFLO Oc1ccc([C@H]2C[C@H](n3cc[nH+]c3)c3ccc4ccccc4c3O2)cc1 ZINC000071295199 203091392 /nfs/dbraw/zinc/09/13/92/203091392.db2.gz LMFAEPJNNLMYSN-LEWJYISDSA-N 1 2 342.398 4.855 1 0 EJAFLO O=C1C[C@@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@@H]1Cc1ccccc1 ZINC000005002466 210356816 /nfs/dbraw/zinc/35/68/16/210356816.db2.gz ZHMWAECVOGMYGO-AOHZBQACSA-N 1 2 341.454 4.890 1 0 EJAFLO Cc1cc(C(=O)c2cc(N)ccc2[NH+]2CCC(C)CC2)cc(C)c1C ZINC000029320122 135743064 /nfs/dbraw/zinc/74/30/64/135743064.db2.gz QDRSNQOUPOVJMN-UHFFFAOYSA-N 1 2 336.479 4.661 1 0 EJAFLO