smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1ccc(Nc2cc(C)c3ccccc3[nH+]2)cc1 ZINC000000034772 567904529 /nfs/dbraw/zinc/90/45/29/567904529.db2.gz BKQOOFNCLBQRBE-UHFFFAOYSA-N 1 2 262.356 4.849 50 0 CJAALO Cc1cc(C)cc(C[C@@H](C)Cc2[nH]c3ccccc3[nH+]2)c1 ZINC000000035491 567904421 /nfs/dbraw/zinc/90/44/21/567904421.db2.gz JOLKNSONKNVZLN-OAHLLOKOSA-N 1 2 278.399 4.601 50 0 CJAALO Cc1cc(C)cc(C[C@H](C)Cc2[nH]c3ccccc3[nH+]2)c1 ZINC000000035492 567904536 /nfs/dbraw/zinc/90/45/36/567904536.db2.gz JOLKNSONKNVZLN-HNNXBMFYSA-N 1 2 278.399 4.601 50 0 CJAALO C[NH+](C)c1ccc(Nc2nc(-c3ccccc3)cs2)cc1 ZINC000000073555 567817711 /nfs/dbraw/zinc/81/77/11/567817711.db2.gz IXFGWQQRUJBTDY-UHFFFAOYSA-N 1 2 295.411 4.620 50 0 CJAALO CC(=O)c1ccc(Nc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000000083871 169530472 /nfs/dbraw/zinc/53/04/72/169530472.db2.gz PLTZQHYRAXPNKR-UHFFFAOYSA-N 1 2 296.757 4.834 50 0 CJAALO c1csc(-c2cc(N3CCCCC3)c3ccccc3[nH+]2)c1 ZINC000000088024 567817856 /nfs/dbraw/zinc/81/78/56/567817856.db2.gz SSWHDVCIDUKFPK-UHFFFAOYSA-N 1 2 294.423 4.954 50 0 CJAALO CCc1[nH+]c2ccccc2n1CCC1CCCCC1 ZINC000000099300 567910977 /nfs/dbraw/zinc/91/09/77/567910977.db2.gz YOBUIWWNHCNNFL-UHFFFAOYSA-N 1 2 256.393 4.569 50 0 CJAALO COc1cccc2c(Nc3ccc(C)cc3)cc(C)[nH+]c12 ZINC000000107221 567922979 /nfs/dbraw/zinc/92/29/79/567922979.db2.gz WLHSWDNUACWALD-UHFFFAOYSA-N 1 2 278.355 4.604 50 0 CJAALO Fc1ccc(-c2[nH+]c(-c3ccccc3)c3ccccn32)cc1 ZINC000000134581 567923654 /nfs/dbraw/zinc/92/36/54/567923654.db2.gz BXKXHKIBURERHC-UHFFFAOYSA-N 1 2 288.325 4.807 50 0 CJAALO Cc1cccc(Oc2cc(C)[nH+]c3ccc(C)cc32)c1 ZINC000000136907 567819709 /nfs/dbraw/zinc/81/97/09/567819709.db2.gz ALJRTHSNMPJHEJ-UHFFFAOYSA-N 1 2 263.340 4.952 50 0 CJAALO COc1cccc2c(Nc3ccc(C)c(C)c3)cc(C)[nH+]c12 ZINC000000142056 567819966 /nfs/dbraw/zinc/81/99/66/567819966.db2.gz IUOSHHNAABTHDJ-UHFFFAOYSA-N 1 2 292.382 4.912 50 0 CJAALO CCc1ccccc1Nc1cc(C)[nH+]c2c(OC)cccc12 ZINC000000142059 567820023 /nfs/dbraw/zinc/82/00/23/567820023.db2.gz PKOFUBFHIOXRLQ-UHFFFAOYSA-N 1 2 292.382 4.858 50 0 CJAALO Cc1cc(Oc2ccc(Cl)cc2)c2ccccc2[nH+]1 ZINC000000167636 567821134 /nfs/dbraw/zinc/82/11/34/567821134.db2.gz ADVCYMHBHCSXHA-UHFFFAOYSA-N 1 2 269.731 4.989 50 0 CJAALO Cc1cc(Oc2c(C)cccc2C)c2ccccc2[nH+]1 ZINC000000167643 567821167 /nfs/dbraw/zinc/82/11/67/567821167.db2.gz GFTJJMZUDQPHOV-UHFFFAOYSA-N 1 2 263.340 4.952 50 0 CJAALO Cc1cc(Oc2ccc(C)c(C)c2)c2ccccc2[nH+]1 ZINC000000167665 567821208 /nfs/dbraw/zinc/82/12/08/567821208.db2.gz IZXPAMHZAGMKJQ-UHFFFAOYSA-N 1 2 263.340 4.952 50 0 CJAALO Clc1ccc2c(Nc3ccccc3)cc[nH+]c2c1 ZINC000000171612 567821498 /nfs/dbraw/zinc/82/14/98/567821498.db2.gz GIOODPXVUBAVRK-UHFFFAOYSA-N 1 2 254.720 4.632 50 0 CJAALO Cc1[nH+]c2ccccc2n1Cc1cccc2ccccc21 ZINC000000184095 567821605 /nfs/dbraw/zinc/82/16/05/567821605.db2.gz SHPDJCBSGPTPRK-UHFFFAOYSA-N 1 2 272.351 4.546 50 0 CJAALO Cc1ccc(CCSc2ccc(C(C)C)cc2)c[nH+]1 ZINC000000190472 567821678 /nfs/dbraw/zinc/82/16/78/567821678.db2.gz VMUVDUDGAFYJFR-UHFFFAOYSA-N 1 2 271.429 4.848 50 0 CJAALO CCOc1ccc(Nc2cc(C)c3ccccc3[nH+]2)cc1 ZINC000000191199 567821791 /nfs/dbraw/zinc/82/17/91/567821791.db2.gz MEWSMMGVDHTULF-UHFFFAOYSA-N 1 2 278.355 4.686 50 0 CJAALO Cc1ccc(SCc2cn3cc(Cl)ccc3[nH+]2)cc1 ZINC000000193596 567924959 /nfs/dbraw/zinc/92/49/59/567924959.db2.gz KROYHUDRJMNMFD-UHFFFAOYSA-N 1 2 288.803 4.588 50 0 CJAALO Cc1[nH+]c2ccccc2n1Cc1ccc(Cl)c(Cl)c1 ZINC000000195507 567822275 /nfs/dbraw/zinc/82/22/75/567822275.db2.gz CLKPHHICILOAMY-UHFFFAOYSA-N 1 2 291.181 4.700 50 0 CJAALO Cc1ccc(Nc2cc(C)c3ccccc3[nH+]2)c(C)c1 ZINC000000199612 567821997 /nfs/dbraw/zinc/82/19/97/567821997.db2.gz DTEOFKCSVNELKR-UHFFFAOYSA-N 1 2 262.356 4.904 50 0 CJAALO CCOc1ccc(Nc2[nH+]c3cc(C)ccc3cc2C)cc1 ZINC000000231824 567822481 /nfs/dbraw/zinc/82/24/81/567822481.db2.gz OGGCVHFQIWCMTE-UHFFFAOYSA-N 1 2 292.382 4.994 50 0 CJAALO Cc1cc(Nc2ccc(Cl)cc2)[nH+]c2ccccc12 ZINC000000248684 567883918 /nfs/dbraw/zinc/88/39/18/567883918.db2.gz WPDSJPVBLQVXMA-UHFFFAOYSA-N 1 2 268.747 4.940 50 0 CJAALO Cc1[nH+]c2ccccc2n1Cc1ccc(C(C)(C)C)cc1 ZINC000000255340 567935625 /nfs/dbraw/zinc/93/56/25/567935625.db2.gz LMZAAYBPANJHAY-UHFFFAOYSA-N 1 2 278.399 4.691 50 0 CJAALO Cc1[nH+]c2ccccc2n1Cc1ccc2ccccc2c1 ZINC000000307610 567824862 /nfs/dbraw/zinc/82/48/62/567824862.db2.gz GQRYORPWHIQSMG-UHFFFAOYSA-N 1 2 272.351 4.546 50 0 CJAALO COc1ccc(Nc2[nH+]c3cc(C)ccc3cc2C)cc1 ZINC000000312103 567824876 /nfs/dbraw/zinc/82/48/76/567824876.db2.gz WFFUSWJUJMIJLM-UHFFFAOYSA-N 1 2 278.355 4.604 50 0 CJAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1CC(C)C ZINC000000316012 567825322 /nfs/dbraw/zinc/82/53/22/567825322.db2.gz DTVPHAQTGORVAD-UHFFFAOYSA-N 1 2 278.399 4.592 50 0 CJAALO CC(C)Cc1[nH+]c2ccccc2n1Cc1ccccc1Cl ZINC000000317198 567825164 /nfs/dbraw/zinc/82/51/64/567825164.db2.gz IVKGSRRNJVZWCL-UHFFFAOYSA-N 1 2 298.817 4.937 50 0 CJAALO CC(C)c1[nH+]c2ccccc2n1Cc1ccccc1Cl ZINC000000317691 567825401 /nfs/dbraw/zinc/82/54/01/567825401.db2.gz MDIGPIGWTGDREF-UHFFFAOYSA-N 1 2 284.790 4.861 50 0 CJAALO COc1cccc2c(Nc3ccccc3C)cc(C)[nH+]c12 ZINC000000318005 567929533 /nfs/dbraw/zinc/92/95/33/567929533.db2.gz LYANQLBZUJALFT-UHFFFAOYSA-N 1 2 278.355 4.604 50 0 CJAALO c1csc(-c2[nH+]c3ccccn3c2NC2CCCCC2)c1 ZINC000000319823 169607973 /nfs/dbraw/zinc/60/79/73/169607973.db2.gz GBZZDWZOHYXHMC-UHFFFAOYSA-N 1 2 297.427 4.807 50 0 CJAALO Cc1ccn2c(c1)[nH+]c(-c1cccs1)c2NC(C)(C)C ZINC000000320211 567926705 /nfs/dbraw/zinc/92/67/05/567926705.db2.gz RMZISRYKSUXTJQ-UHFFFAOYSA-N 1 2 285.416 4.582 50 0 CJAALO Cc1ccc2[nH+]c(C)cc(OCC=C(Cl)Cl)c2c1 ZINC000000342384 567825970 /nfs/dbraw/zinc/82/59/70/567825970.db2.gz NTJHTHLIDRRVEU-UHFFFAOYSA-N 1 2 282.170 4.549 50 0 CJAALO Cc1cc(OCC=C(Cl)Cl)c2cccc(C)c2[nH+]1 ZINC000000366124 570265461 /nfs/dbraw/zinc/26/54/61/570265461.db2.gz RLZFQFSPFPDMBT-UHFFFAOYSA-N 1 2 282.170 4.549 50 0 CJAALO Brc1cccc(Nc2[nH+]ccc3ccccc32)c1 ZINC000000390461 570382794 /nfs/dbraw/zinc/38/27/94/570382794.db2.gz XLUUAOKSTRHPIZ-UHFFFAOYSA-N 1 2 299.171 4.741 50 0 CJAALO COc1ccc(Nc2c(Cl)c(C)[nH+]c(C)c2Cl)cc1 ZINC000000392042 567828802 /nfs/dbraw/zinc/82/88/02/567828802.db2.gz KMMWAWVUTFCHDC-UHFFFAOYSA-N 1 2 297.185 4.757 50 0 CJAALO COc1ccccc1Nc1c(Cl)c(C)[nH+]c(C)c1Cl ZINC000000392043 567828783 /nfs/dbraw/zinc/82/87/83/567828783.db2.gz IIHWJOPXEPPENR-UHFFFAOYSA-N 1 2 297.185 4.757 50 0 CJAALO c1csc(-c2cc(N3CCCC3)c3ccccc3[nH+]2)c1 ZINC000000406439 567829562 /nfs/dbraw/zinc/82/95/62/567829562.db2.gz GWZVTVZKWNUPTJ-UHFFFAOYSA-N 1 2 280.396 4.564 50 0 CJAALO Clc1cccc(Nc2[nH+]ccc3ccccc32)c1 ZINC000000406570 567829758 /nfs/dbraw/zinc/82/97/58/567829758.db2.gz FGIMGULGLNPSCU-UHFFFAOYSA-N 1 2 254.720 4.632 50 0 CJAALO Cc1ccn2c(c1)[nH+]c(-c1cccs1)c2NC1CCCC1 ZINC000000417899 567931211 /nfs/dbraw/zinc/93/12/11/567931211.db2.gz IMSTVEXGLICUCU-UHFFFAOYSA-N 1 2 297.427 4.726 50 0 CJAALO COc1ccc(Nc2cc(C)c3cc(C)ccc3[nH+]2)cc1 ZINC000000446376 567830759 /nfs/dbraw/zinc/83/07/59/567830759.db2.gz SIXNREBDCINMSQ-UHFFFAOYSA-N 1 2 278.355 4.604 50 0 CJAALO Cc1ccc(Cn2c3ccccc3[nH+]c2C(C)C)cc1 ZINC000000455726 567830938 /nfs/dbraw/zinc/83/09/38/567830938.db2.gz QANNHTJFQXFOPU-UHFFFAOYSA-N 1 2 264.372 4.516 50 0 CJAALO Cc1ccc(Cn2c3ccccc3[nH+]c2CC(C)C)cc1 ZINC000000457017 567831199 /nfs/dbraw/zinc/83/11/99/567831199.db2.gz XEBFWICJANIRAM-UHFFFAOYSA-N 1 2 278.399 4.592 50 0 CJAALO Cc1[nH+]c2ccccc2n1Cc1ccc(C(C)C)cc1 ZINC000000462306 567936510 /nfs/dbraw/zinc/93/65/10/567936510.db2.gz MXUCQRIZXFFXDG-UHFFFAOYSA-N 1 2 264.372 4.516 50 0 CJAALO CCCc1[nH+]c2ccccc2n1C/C=C/c1ccccc1 ZINC000000462439 570369722 /nfs/dbraw/zinc/36/97/22/570369722.db2.gz BMVUIDBMJUZLFM-XYOKQWHBSA-N 1 2 276.383 4.702 50 0 CJAALO Cc1cccc(Cn2c3ccccc3[nH+]c2C(C)C)c1 ZINC000000468917 567832100 /nfs/dbraw/zinc/83/21/00/567832100.db2.gz SUWBWUHJZLBQLT-UHFFFAOYSA-N 1 2 264.372 4.516 50 0 CJAALO Cc1ccc2[nH+]c(-c3ccc(Cl)c(Cl)c3)cn2c1 ZINC000000484623 567939102 /nfs/dbraw/zinc/93/91/02/567939102.db2.gz ZFYVYVACECXXIX-UHFFFAOYSA-N 1 2 277.154 4.617 50 0 CJAALO CCOc1ccccc1Nc1[nH+]c2ccccc2n1C(C)C ZINC000000513206 528746487 /nfs/dbraw/zinc/74/64/87/528746487.db2.gz LEFDSVRFFPUBQY-UHFFFAOYSA-N 1 2 295.386 4.760 50 0 CJAALO Cc1[nH+]c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000000524639 567833456 /nfs/dbraw/zinc/83/34/56/567833456.db2.gz FISAKEHVGYZHRQ-UHFFFAOYSA-N 1 2 291.181 4.700 50 0 CJAALO Cc1cc(Nc2cccc(O)c2)c2cccc(Cl)c2[nH+]1 ZINC000000545340 567833365 /nfs/dbraw/zinc/83/33/65/567833365.db2.gz VVGCQSBHLYNCFS-UHFFFAOYSA-N 1 2 284.746 4.646 50 0 CJAALO CCCc1[nH+]c2ccccc2n1Cc1ccccc1Cl ZINC000000551508 567943006 /nfs/dbraw/zinc/94/30/06/567943006.db2.gz GXKLKLQFZBLMPJ-UHFFFAOYSA-N 1 2 284.790 4.691 50 0 CJAALO Cc1cc(C)c(Cn2c[nH+]c3cc(C)c(C)cc32)c(C)c1 ZINC000000572550 567943672 /nfs/dbraw/zinc/94/36/72/567943672.db2.gz HLVSJZHTNXVFIC-UHFFFAOYSA-N 1 2 278.399 4.627 50 0 CJAALO Cc1cc2[nH+]cn(Cc3ccc(C(C)C)cc3)c2cc1C ZINC000000572556 567833984 /nfs/dbraw/zinc/83/39/84/567833984.db2.gz FUISTPWDJJENSI-UHFFFAOYSA-N 1 2 278.399 4.825 50 0 CJAALO Cc1[nH+]c2ccccc2n1Cc1c(C)c(C)cc(C)c1C ZINC000000572558 169670914 /nfs/dbraw/zinc/67/09/14/169670914.db2.gz LKQDXIQLJZFZFZ-UHFFFAOYSA-N 1 2 278.399 4.627 50 0 CJAALO CC(C)(C)Cc1[nH+]c2ccccc2n1Cc1ccccc1 ZINC000000572587 567943641 /nfs/dbraw/zinc/94/36/41/567943641.db2.gz HBBPWYGIVHUQNA-UHFFFAOYSA-N 1 2 278.399 4.673 50 0 CJAALO CCC(CC)c1[nH+]c2ccccc2n1Cc1ccccc1 ZINC000000572596 567943624 /nfs/dbraw/zinc/94/36/24/567943624.db2.gz XUCFVUQOMZYVAS-UHFFFAOYSA-N 1 2 278.399 4.988 50 0 CJAALO CC(C)c1[nH+]c2ccccc2n1Cc1ccc(Cl)cc1 ZINC000000572601 567943650 /nfs/dbraw/zinc/94/36/50/567943650.db2.gz MSXRKHTWVZEAMZ-UHFFFAOYSA-N 1 2 284.790 4.861 50 0 CJAALO CCc1[nH+]c2ccccc2n1Cc1c(C)cc(C)cc1C ZINC000000572606 567936639 /nfs/dbraw/zinc/93/66/39/567936639.db2.gz JTTHZEAIVDENDY-UHFFFAOYSA-N 1 2 278.399 4.572 50 0 CJAALO CC(C)c1[nH+]c2ccccc2n1C/C=C/c1ccccc1 ZINC000000572663 567943603 /nfs/dbraw/zinc/94/36/03/567943603.db2.gz ASDQESNFFTVZAE-DHZHZOJOSA-N 1 2 276.383 4.873 50 0 CJAALO Cc1cc2[nH+]cn(CCC3CCCCC3)c2cc1C ZINC000000572719 567936603 /nfs/dbraw/zinc/93/66/03/567936603.db2.gz PIXQBMLAEZJATJ-UHFFFAOYSA-N 1 2 256.393 4.624 50 0 CJAALO Cc1ccc(OCCn2c3ccccc3[nH+]c2C(C)C)cc1 ZINC000000608404 567834054 /nfs/dbraw/zinc/83/40/54/567834054.db2.gz JWVGVXNCZLBNIG-UHFFFAOYSA-N 1 2 294.398 4.547 50 0 CJAALO CC(C)Cc1[nH+]c2ccccc2n1Cc1cccc(Cl)c1 ZINC000000615624 567834331 /nfs/dbraw/zinc/83/43/31/567834331.db2.gz NASVFYZJIYSVOA-UHFFFAOYSA-N 1 2 298.817 4.937 50 0 CJAALO Cc1[nH+]c2ccccc2n1Cc1c(Cl)cccc1Cl ZINC000000615626 567936828 /nfs/dbraw/zinc/93/68/28/567936828.db2.gz OGPSBOAIMJRSII-UHFFFAOYSA-N 1 2 291.181 4.700 50 0 CJAALO CC(C)n1c2ccccc2[nH+]c1NCc1ccc(Cl)cc1 ZINC000000616842 567834520 /nfs/dbraw/zinc/83/45/20/567834520.db2.gz PJKATKDKWFZRMM-UHFFFAOYSA-N 1 2 299.805 4.883 50 0 CJAALO CC[C@@H](C)Cn1c2ccccc2[nH+]c1CC(C)(C)C ZINC000000617628 567834281 /nfs/dbraw/zinc/83/42/81/567834281.db2.gz PLFDIWFXIYRUQW-CYBMUJFWSA-N 1 2 258.409 4.671 50 0 CJAALO CC[C@H](C)Cn1c2ccccc2[nH+]c1CC(C)(C)C ZINC000000617629 567834504 /nfs/dbraw/zinc/83/45/04/567834504.db2.gz PLFDIWFXIYRUQW-ZDUSSCGKSA-N 1 2 258.409 4.671 50 0 CJAALO CCCn1c2ccccc2[nH+]c1NCc1ccc(Cl)cc1 ZINC000000617847 567834315 /nfs/dbraw/zinc/83/43/15/567834315.db2.gz NAAFTAUAGAMTRF-UHFFFAOYSA-N 1 2 299.805 4.712 50 0 CJAALO CCCn1c2ccccc2[nH+]c1NCc1ccccc1Cl ZINC000000619995 567834724 /nfs/dbraw/zinc/83/47/24/567834724.db2.gz ZTRBNMCXHAPXSQ-UHFFFAOYSA-N 1 2 299.805 4.712 50 0 CJAALO Cc1cc(Nc2ccc(O)cc2)c2cccc(Cl)c2[nH+]1 ZINC000000621721 567834682 /nfs/dbraw/zinc/83/46/82/567834682.db2.gz IWGGXSFSCDMBKR-UHFFFAOYSA-N 1 2 284.746 4.646 50 0 CJAALO Cc1cccc(C[C@@H](Cc2ccccc2)c2ccccc2)[nH+]1 ZINC000000967185 567835418 /nfs/dbraw/zinc/83/54/18/567835418.db2.gz HNNKEMLGIJUJRS-HXUWFJFHSA-N 1 2 287.406 4.959 50 0 CJAALO Cc1cccc(C[C@H](Cc2ccccc2)c2ccccc2)[nH+]1 ZINC000000967186 567835468 /nfs/dbraw/zinc/83/54/68/567835468.db2.gz HNNKEMLGIJUJRS-FQEVSTJZSA-N 1 2 287.406 4.959 50 0 CJAALO c1ccc(C(Cc2[nH]c3ccccc3[nH+]2)c2ccccc2)cc1 ZINC000000970159 566833975 /nfs/dbraw/zinc/83/39/75/566833975.db2.gz KDSBYDCFXFHYRH-UHFFFAOYSA-N 1 2 298.389 4.938 50 0 CJAALO Cc1cccn2cc(-c3ccc(Cl)c(Cl)c3)[nH+]c12 ZINC000000972910 566835448 /nfs/dbraw/zinc/83/54/48/566835448.db2.gz BBUMAYSHRKBEDB-UHFFFAOYSA-N 1 2 277.154 4.617 50 0 CJAALO Cc1cccn2cc(-c3ccc(-c4ccccc4)cc3)[nH+]c12 ZINC000000973161 566835461 /nfs/dbraw/zinc/83/54/61/566835461.db2.gz YNRBJGWKZRUBCX-UHFFFAOYSA-N 1 2 284.362 4.977 50 0 CJAALO Cc1ccc2[nH+]c(-c3ccc(-c4ccccc4)cc3)cn2c1 ZINC000000973162 567936939 /nfs/dbraw/zinc/93/69/39/567936939.db2.gz NEFHGQHEGWHLQX-UHFFFAOYSA-N 1 2 284.362 4.977 50 0 CJAALO Cc1ccc(SCCc2[nH]c3ccccc3[nH+]2)cc1C ZINC000000990877 567835246 /nfs/dbraw/zinc/83/52/46/567835246.db2.gz QBCULSMQXURWQL-UHFFFAOYSA-N 1 2 282.412 4.515 50 0 CJAALO c1ccc(-c2cc(N3CCCCC3)[nH+]c3ccccc32)cc1 ZINC000001011202 567835337 /nfs/dbraw/zinc/83/53/37/567835337.db2.gz MVUZOHGJNSSQHW-UHFFFAOYSA-N 1 2 288.394 4.892 50 0 CJAALO Cc1ccc(Cn2c3ccccc3[nH+]c2CC(C)(C)C)cc1 ZINC000001115136 567836198 /nfs/dbraw/zinc/83/61/98/567836198.db2.gz FMBVCBFNOSZSMB-UHFFFAOYSA-N 1 2 292.426 4.982 50 0 CJAALO CC(C)(C)Cc1[nH+]c2ccccc2n1CCc1ccccc1 ZINC000001128428 567836014 /nfs/dbraw/zinc/83/60/14/567836014.db2.gz QZRYDNKAWBIJHV-UHFFFAOYSA-N 1 2 292.426 4.868 50 0 CJAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1CC(C)(C)C ZINC000001128479 567836228 /nfs/dbraw/zinc/83/62/28/567836228.db2.gz XWTFMIPRTICVTG-UHFFFAOYSA-N 1 2 292.426 4.982 50 0 CJAALO Cc1cc2[nH+]cn(Cc3ccc4ccccc4c3)c2cc1C ZINC000001128830 567836075 /nfs/dbraw/zinc/83/60/75/567836075.db2.gz LWRUILMKCRMQNY-UHFFFAOYSA-N 1 2 286.378 4.855 50 0 CJAALO c1ccc(COc2c3ccccc3[nH+]c3c2CCCC3)cc1 ZINC000001165654 567836570 /nfs/dbraw/zinc/83/65/70/567836570.db2.gz IUXHPYSLCKUSPG-UHFFFAOYSA-N 1 2 289.378 4.693 50 0 CJAALO 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Cc1cc(Nc2ccccc2O)c2cccc(Cl)c2[nH+]1 ZINC000008490930 170337805 /nfs/dbraw/zinc/33/78/05/170337805.db2.gz IRCBRLTXRASFER-UHFFFAOYSA-N 1 2 284.746 4.646 50 0 CJAALO Cc1cccc2c(C)cc(NCCCc3ccccc3)[nH+]c12 ZINC000008510759 170338332 /nfs/dbraw/zinc/33/83/32/170338332.db2.gz DLQGSDSYZBKBGV-UHFFFAOYSA-N 1 2 290.410 4.896 50 0 CJAALO CCCCCC(=O)Nc1c(C)c(CC)[nH+]c2ccccc21 ZINC000008625269 170343311 /nfs/dbraw/zinc/34/33/11/170343311.db2.gz AREKHNXDIOUNRW-UHFFFAOYSA-N 1 2 284.403 4.624 50 0 CJAALO Cc1ccc2oc(-c3ccccc3)c/c(=[NH+]\CC(C)C)c2c1 ZINC000012374208 567949027 /nfs/dbraw/zinc/94/90/27/567949027.db2.gz NLECWVRDKVXVOZ-DYTRJAOYSA-N 1 2 291.394 4.965 50 0 CJAALO Cc1cccc2[nH+]c(CSc3ccc(Cl)cc3)cn21 ZINC000012374444 170481120 /nfs/dbraw/zinc/48/11/20/170481120.db2.gz LCWVNAWOVHXFSG-UHFFFAOYSA-N 1 2 288.803 4.588 50 0 CJAALO CC(C)CCn1c2ccccc2[nH+]c1CC(C)(C)C ZINC000012401417 567862970 /nfs/dbraw/zinc/86/29/70/567862970.db2.gz FBBHEDJURCXVMQ-UHFFFAOYSA-N 1 2 258.409 4.671 50 0 CJAALO CCCCc1[nH+]c2ccccc2n1Cc1ccc(F)cc1 ZINC000012410993 170486271 /nfs/dbraw/zinc/48/62/71/170486271.db2.gz RJSKVJFZWROHFQ-UHFFFAOYSA-N 1 2 282.362 4.566 50 0 CJAALO COc1ccc2c(C)cc(Nc3cc(F)ccc3C)[nH+]c2c1 ZINC000012564547 566849194 /nfs/dbraw/zinc/84/91/94/566849194.db2.gz HURFPDQSUALULL-UHFFFAOYSA-N 1 2 296.345 4.743 50 0 CJAALO CCCCc1[nH+]c2ccccc2n1Cc1ccccc1F ZINC000013063051 567864766 /nfs/dbraw/zinc/86/47/66/567864766.db2.gz KHWOWSISBLXNQL-UHFFFAOYSA-N 1 2 282.362 4.566 50 0 CJAALO CCCCc1[nH+]c2ccccc2n1Cc1ccc(C)cc1 ZINC000013063052 567864940 /nfs/dbraw/zinc/86/49/40/567864940.db2.gz BFWRQMINUXPGFY-UHFFFAOYSA-N 1 2 278.399 4.736 50 0 CJAALO CC(C)c1[nH+]c2ccccc2n1CCCOc1ccccc1 ZINC000013068570 567864752 /nfs/dbraw/zinc/86/47/52/567864752.db2.gz OBWOTLIXCXHYFN-UHFFFAOYSA-N 1 2 294.398 4.629 50 0 CJAALO CCCn1c2ccccc2[nH+]c1NCc1ccc(CC)cc1 ZINC000013361846 567866089 /nfs/dbraw/zinc/86/60/89/567866089.db2.gz MQZRYFIICDQKFW-UHFFFAOYSA-N 1 2 293.414 4.621 50 0 CJAALO CCCCn1c2ccccc2[nH+]c1NCc1ccc(C)cc1 ZINC000013361852 567865977 /nfs/dbraw/zinc/86/59/77/567865977.db2.gz LTYWBCIZPZZERM-UHFFFAOYSA-N 1 2 293.414 4.757 50 0 CJAALO CCCCc1[nH+]c2ccccc2n1CCc1ccccc1 ZINC000013801600 567867798 /nfs/dbraw/zinc/86/77/98/567867798.db2.gz DQHIJHXOQAKYRF-UHFFFAOYSA-N 1 2 278.399 4.622 50 0 CJAALO CCCCCn1c2ccccc2[nH+]c1NCc1cccs1 ZINC000016361754 567872545 /nfs/dbraw/zinc/87/25/45/567872545.db2.gz WHNUIJKIUKRIFJ-UHFFFAOYSA-N 1 2 299.443 4.900 50 0 CJAALO Clc1cccc(C[N@H+]2CCc3ccccc3C2)c1Cl ZINC000019536873 567878180 /nfs/dbraw/zinc/87/81/80/567878180.db2.gz DXLZYJXGZRHYFD-UHFFFAOYSA-N 1 2 292.209 4.552 50 0 CJAALO Clc1cccc(C[N@@H+]2CCc3ccccc3C2)c1Cl ZINC000019536873 567878179 /nfs/dbraw/zinc/87/81/79/567878179.db2.gz DXLZYJXGZRHYFD-UHFFFAOYSA-N 1 2 292.209 4.552 50 0 CJAALO Clc1ccc(C[N@H+]2CCc3ccccc3C2)cc1Cl ZINC000019537447 567878048 /nfs/dbraw/zinc/87/80/48/567878048.db2.gz GSOOGISHYHOMJL-UHFFFAOYSA-N 1 2 292.209 4.552 50 0 CJAALO Clc1ccc(C[N@@H+]2CCc3ccccc3C2)cc1Cl ZINC000019537447 567878047 /nfs/dbraw/zinc/87/80/47/567878047.db2.gz GSOOGISHYHOMJL-UHFFFAOYSA-N 1 2 292.209 4.552 50 0 CJAALO Clc1ccc(C[N@H+]2CCc3ccccc3C2)c(Cl)c1 ZINC000019537556 567878200 /nfs/dbraw/zinc/87/82/00/567878200.db2.gz JTZBCANVKZZGEK-UHFFFAOYSA-N 1 2 292.209 4.552 50 0 CJAALO Clc1ccc(C[N@@H+]2CCc3ccccc3C2)c(Cl)c1 ZINC000019537556 567878199 /nfs/dbraw/zinc/87/81/99/567878199.db2.gz JTZBCANVKZZGEK-UHFFFAOYSA-N 1 2 292.209 4.552 50 0 CJAALO Cc1cc(NCCc2ccccc2)[nH+]c2cc(Cl)ccc12 ZINC000019720703 170843066 /nfs/dbraw/zinc/84/30/66/170843066.db2.gz ILNSUNPYTLGEMW-UHFFFAOYSA-N 1 2 296.801 4.851 50 0 CJAALO CC(C)COc1ccc([NH2+]CCCc2ccccc2)cc1 ZINC000019738155 567878679 /nfs/dbraw/zinc/87/86/79/567878679.db2.gz PHTLUOFSXMCQJV-UHFFFAOYSA-N 1 2 283.415 4.766 50 0 CJAALO CCCOc1ccc([NH2+]CCc2ccc(Cl)cc2)cc1 ZINC000019738180 567878894 /nfs/dbraw/zinc/87/88/94/567878894.db2.gz CYFMFNSPWCFWJZ-UHFFFAOYSA-N 1 2 289.806 4.783 50 0 CJAALO Cc1cc(N)c2[nH+]c(-c3ccc(-c4ccccc4)cc3)cn2c1 ZINC000019775855 567123497 /nfs/dbraw/zinc/12/34/97/567123497.db2.gz AXDKKEXLPGTBCG-UHFFFAOYSA-N 1 2 299.377 4.559 50 0 CJAALO Clc1ccc(CNc2ccc3ccccc3[nH+]2)cc1 ZINC000021806200 171327399 /nfs/dbraw/zinc/32/73/99/171327399.db2.gz HNCQXEWZFRVSRT-UHFFFAOYSA-N 1 2 268.747 4.500 50 0 CJAALO c1cn(CCCCCCOc2cccc3ccccc32)c[nH+]1 ZINC000023115390 567888160 /nfs/dbraw/zinc/88/81/60/567888160.db2.gz XYTGIKPMWRTUNM-UHFFFAOYSA-N 1 2 294.398 4.676 50 0 CJAALO COc1ccc(Nc2cc[nH+]c3ccc(Cl)cc23)cc1 ZINC000023118814 567881573 /nfs/dbraw/zinc/88/15/73/567881573.db2.gz GWOMWQCSDVRDMU-UHFFFAOYSA-N 1 2 284.746 4.640 50 0 CJAALO Fc1ccc(Nc2cc[nH+]c3ccc(Cl)cc23)c(F)c1 ZINC000023118815 567881688 /nfs/dbraw/zinc/88/16/88/567881688.db2.gz WAVCDVRTCGTWRZ-UHFFFAOYSA-N 1 2 290.700 4.910 50 0 CJAALO Fc1ccc(Nc2cc[nH+]c3ccc(Cl)cc23)cc1 ZINC000023118817 567881715 /nfs/dbraw/zinc/88/17/15/567881715.db2.gz DCKFWHQBJCYLKU-UHFFFAOYSA-N 1 2 272.710 4.771 50 0 CJAALO COc1cccc(Nc2cc[nH+]c3ccc(Cl)cc23)c1 ZINC000023118818 567881484 /nfs/dbraw/zinc/88/14/84/567881484.db2.gz CGRCEDIBQOUOFG-UHFFFAOYSA-N 1 2 284.746 4.640 50 0 CJAALO CSc1ccc2c(C)cc(N3CCCCCC3)[nH+]c2c1 ZINC000023634035 567888609 /nfs/dbraw/zinc/88/86/09/567888609.db2.gz PBVLUBIGOQYYSF-UHFFFAOYSA-N 1 2 286.444 4.646 50 0 CJAALO Cc1cc(NC2CCCC2)[nH+]c2cc(Cl)ccc12 ZINC000023634713 567881976 /nfs/dbraw/zinc/88/19/76/567881976.db2.gz HRFYFCZJKOFWKS-UHFFFAOYSA-N 1 2 260.768 4.551 50 0 CJAALO C[N@H+]1C=CC=C/C1=C\c1c2ccccc2nc2ccccc12 ZINC000027834925 570409215 /nfs/dbraw/zinc/40/92/15/570409215.db2.gz QSYXRVPWMBCROS-CCEZHUSRSA-N 1 2 284.362 4.744 50 0 CJAALO C[N@@H+]1C=CC=C/C1=C\c1c2ccccc2nc2ccccc12 ZINC000027834925 570409214 /nfs/dbraw/zinc/40/92/14/570409214.db2.gz QSYXRVPWMBCROS-CCEZHUSRSA-N 1 2 284.362 4.744 50 0 CJAALO Fc1ccc2[nH+]ccc(Nc3ccc(Cl)cc3)c2c1 ZINC000032607255 567863385 /nfs/dbraw/zinc/86/33/85/567863385.db2.gz ZIOIQVMWZGHLQE-UHFFFAOYSA-N 1 2 272.710 4.771 50 0 CJAALO O=NC=C1C=C[NH+](C(c2ccccc2)c2ccccc2)C=C1 ZINC000038169492 567088349 /nfs/dbraw/zinc/08/83/49/567088349.db2.gz UQCHTGZOIRUIQW-UHFFFAOYSA-N 1 2 288.350 4.769 50 0 CJAALO Cc1ccn2cc(CSc3ccc(Cl)cc3)[nH+]c2c1 ZINC000039393077 570400987 /nfs/dbraw/zinc/40/09/87/570400987.db2.gz FQSLVBYVVHCMMA-UHFFFAOYSA-N 1 2 288.803 4.588 50 0 CJAALO CC(C)Cn1c2ccccc2[nH+]c1C1CCCCC1 ZINC000039907740 174174138 /nfs/dbraw/zinc/17/41/38/174174138.db2.gz PQJKODBNHPEUFT-UHFFFAOYSA-N 1 2 256.393 4.740 50 0 CJAALO Cc1[nH+]c2cc(C)c(C)cc2n1Cc1cccc(Cl)c1 ZINC000039917895 174174243 /nfs/dbraw/zinc/17/42/43/174174243.db2.gz SYUXIHSUATXJAI-UHFFFAOYSA-N 1 2 284.790 4.663 50 0 CJAALO COc1ccc(Nc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000041055041 567955661 /nfs/dbraw/zinc/95/56/61/567955661.db2.gz SCEGMVZBALJQBV-UHFFFAOYSA-N 1 2 284.746 4.640 50 0 CJAALO Fc1ccc(Nc2cc[nH+]c3cc(Cl)ccc23)c(F)c1 ZINC000041055068 567955695 /nfs/dbraw/zinc/95/56/95/567955695.db2.gz QMCYWDHBVHPPJK-UHFFFAOYSA-N 1 2 290.700 4.910 50 0 CJAALO COc1cccc(Nc2cc[nH+]c3cc(Cl)ccc23)c1 ZINC000041055072 570360653 /nfs/dbraw/zinc/36/06/53/570360653.db2.gz HQGLYOXXMBFTMF-UHFFFAOYSA-N 1 2 284.746 4.640 50 0 CJAALO Cc1cc(C)c2[nH+]c(N(C)c3ccccc3)cc(C)c2c1 ZINC000041127826 570316150 /nfs/dbraw/zinc/31/61/50/570316150.db2.gz DXVBFHRXXMMHBW-UHFFFAOYSA-N 1 2 276.383 4.928 50 0 CJAALO Cc1ccc(C2([NH+]3CCCCC3)CCCCC2)s1 ZINC000044124526 175143738 /nfs/dbraw/zinc/14/37/38/175143738.db2.gz ULOOVCJMWPPFDR-UHFFFAOYSA-N 1 2 263.450 4.702 50 0 CJAALO Cc1ccccc1C(=[NH2+])[C@@H](c1ccccc1)c1ccccn1 ZINC000044124592 175143680 /nfs/dbraw/zinc/14/36/80/175143680.db2.gz UBBLYCNVUPPHKO-IBGZPJMESA-N 1 2 286.378 4.590 50 0 CJAALO Cc1ccccc1C(=[NH2+])[C@H](c1ccccc1)c1ccccn1 ZINC000044124596 175143583 /nfs/dbraw/zinc/14/35/83/175143583.db2.gz UBBLYCNVUPPHKO-LJQANCHMSA-N 1 2 286.378 4.590 50 0 CJAALO [NH3+]C[C@H](CCCCCc1ccccc1)c1ccccc1 ZINC000044124668 175143501 /nfs/dbraw/zinc/14/35/01/175143501.db2.gz BPYDPKBGZKEDRV-IBGZPJMESA-N 1 2 267.416 4.532 50 0 CJAALO [NH3+]C[C@@H](CCCCCc1ccccc1)c1ccccc1 ZINC000044124672 175143893 /nfs/dbraw/zinc/14/38/93/175143893.db2.gz BPYDPKBGZKEDRV-LJQANCHMSA-N 1 2 267.416 4.532 50 0 CJAALO C[NH+](Cc1ccccc1Cl)Cc1ccccc1Cl ZINC000044124692 175143564 /nfs/dbraw/zinc/14/35/64/175143564.db2.gz JLOJISJOCSMFIT-UHFFFAOYSA-N 1 2 280.198 4.625 50 0 CJAALO C(=C(/c1ccccc1)[NH+]1CCCCC1)\c1ccccc1 ZINC000044125556 175143820 /nfs/dbraw/zinc/14/38/20/175143820.db2.gz DTGNHQQWMBBUMN-MNDPQUGUSA-N 1 2 263.384 4.671 50 0 CJAALO Cc1ccc(Cl)cc1Nc1[nH+]ccc2ccccc21 ZINC000048545503 567090137 /nfs/dbraw/zinc/09/01/37/567090137.db2.gz NIGSBROHQJPDAG-UHFFFAOYSA-N 1 2 268.747 4.940 50 0 CJAALO Cc1ccc(Nc2[nH+]ccc3ccccc32)cc1Cl ZINC000048545506 567090994 /nfs/dbraw/zinc/09/09/94/567090994.db2.gz VRURUPLRMQUFMY-UHFFFAOYSA-N 1 2 268.747 4.940 50 0 CJAALO c1[nH+]c(S[C@H]2CCCc3ccccc32)n2ccccc12 ZINC000058986961 567896335 /nfs/dbraw/zinc/89/63/35/567896335.db2.gz ZTMZFVWDADSNCM-INIZCTEOSA-N 1 2 280.396 4.504 50 0 CJAALO c1[nH+]c(S[C@@H]2CCCc3ccccc32)n2ccccc12 ZINC000058986965 567896509 /nfs/dbraw/zinc/89/65/09/567896509.db2.gz ZTMZFVWDADSNCM-MRXNPFEDSA-N 1 2 280.396 4.504 50 0 CJAALO CCC/C(=C\n1cc[nH+]c1)c1ccc(Cl)cc1Cl ZINC000068728515 570401495 /nfs/dbraw/zinc/40/14/95/570401495.db2.gz VOCGAWHHDPBQGI-PKNBQFBNSA-N 1 2 281.186 4.988 50 0 CJAALO Cc1cc(SCc2[nH+]ccn2C(C)C)nc2ccccc12 ZINC000072270487 567883248 /nfs/dbraw/zinc/88/32/48/567883248.db2.gz BGKBIWIAWMIYFY-UHFFFAOYSA-N 1 2 297.427 4.613 50 0 CJAALO CCC/C(=C/n1cc[nH+]c1)c1ccc(Cl)cc1Cl ZINC000075270717 566939748 /nfs/dbraw/zinc/93/97/48/566939748.db2.gz VOCGAWHHDPBQGI-LUAWRHEFSA-N 1 2 281.186 4.988 50 0 CJAALO Cn1cc[nH+]c1/C=C/C=C(c1ccccc1)c1ccccc1 ZINC000075273144 566939888 /nfs/dbraw/zinc/93/98/88/566939888.db2.gz BBDIKGHJQXDPAB-RIYZIHGNSA-N 1 2 286.378 4.565 50 0 CJAALO CCCCC1CCC(C(=O)Nc2cc[nH+]cc2CC)CC1 ZINC000075612207 570356205 /nfs/dbraw/zinc/35/62/05/570356205.db2.gz UQQRHEQFUOSCFY-UHFFFAOYSA-N 1 2 288.435 4.579 50 0 CJAALO Cc1c2ccccc2[nH+]c2c1C[C@H](c1ccc(O)cc1)CC2 ZINC000084068124 566878512 /nfs/dbraw/zinc/87/85/12/566878512.db2.gz OFYGIRBNCIKCSN-OAHLLOKOSA-N 1 2 289.378 4.521 50 0 CJAALO Cc1c2ccccc2[nH+]c2c1C[C@@H](c1ccc(O)cc1)CC2 ZINC000084068125 566877409 /nfs/dbraw/zinc/87/74/09/566877409.db2.gz OFYGIRBNCIKCSN-HNNXBMFYSA-N 1 2 289.378 4.521 50 0 CJAALO c1ccc2oc(Nc3ccc([NH+]4CCCCC4)cc3)nc2c1 ZINC000084600451 566884154 /nfs/dbraw/zinc/88/41/54/566884154.db2.gz JMGPRYUFRIVMJL-UHFFFAOYSA-N 1 2 293.370 4.562 50 0 CJAALO Cn1cc[nH+]c1/C=C\C=C(c1ccccc1)c1ccccc1 ZINC000085406275 566893717 /nfs/dbraw/zinc/89/37/17/566893717.db2.gz BBDIKGHJQXDPAB-ZSOIEALJSA-N 1 2 286.378 4.565 50 0 CJAALO Cc1csc(-c2csc(Nc3c[nH+]ccc3C)n2)c1 ZINC000096124458 185103940 /nfs/dbraw/zinc/10/39/40/185103940.db2.gz VAIYRBUCFDCUGU-UHFFFAOYSA-N 1 2 287.413 4.627 50 0 CJAALO Cc1ccc(-c2csc(Nc3c[nH+]ccc3C)n2)s1 ZINC000096124464 185103944 /nfs/dbraw/zinc/10/39/44/185103944.db2.gz FDJUISBAGBBWRA-UHFFFAOYSA-N 1 2 287.413 4.627 50 0 CJAALO C(=C\c1ccc2ccccc2n1)\c1ccc(-n2cc[nH+]c2)cc1 ZINC000096843532 185117584 /nfs/dbraw/zinc/11/75/84/185117584.db2.gz SVTCYVAUPMTJMJ-UITAMQMPSA-N 1 2 297.361 4.591 50 0 CJAALO CC1=C(C)[C@]2(C)[C@]1(C)[C@@]1(C)N=[NH+]N(c3ccccc3)[C@]12C ZINC000101043382 567091315 /nfs/dbraw/zinc/09/13/15/567091315.db2.gz SASJXELBNDHQAJ-TVFCKZIOSA-N 1 2 281.403 4.767 50 0 CJAALO CC(C)n1c[nH+]cc1-c1ccc(OCc2ccccc2)cc1 ZINC000103191977 567837790 /nfs/dbraw/zinc/83/77/90/567837790.db2.gz IYWVWLRKRLZEPX-UHFFFAOYSA-N 1 2 292.382 4.710 50 0 CJAALO FC(F)(F)c1cc(Cl)c2c[nH+]c(-c3ccccc3)n2c1 ZINC000221535675 567948625 /nfs/dbraw/zinc/94/86/25/567948625.db2.gz IKCNVSWYNPBZMV-UHFFFAOYSA-N 1 2 296.679 4.674 50 0 CJAALO CC1=C(C)[C@]2(C)[C@]1(C)[C@]1(C)N=[NH+]N(c3ccccc3)[C@@]21C ZINC000253591590 535238551 /nfs/dbraw/zinc/23/85/51/535238551.db2.gz SASJXELBNDHQAJ-BDXSIMOUSA-N 1 2 281.403 4.767 50 0 CJAALO CC1=Nc2ccc(Cl)cc2/C1=C/C=C1C=C[NH+](C)C=C1 ZINC000334157104 206120192 /nfs/dbraw/zinc/12/01/92/206120192.db2.gz NNUDGNVORDIARF-PJQLUOCWSA-N 1 2 282.774 4.729 50 0 CJAALO CC1=Nc2ccc(Cl)cc2/C1=C\C=C1C=C[NH+](C)C=C1 ZINC000334157105 206121740 /nfs/dbraw/zinc/12/17/40/206121740.db2.gz NNUDGNVORDIARF-WCSRMQSCSA-N 1 2 282.774 4.729 50 0 CJAALO Cc1ccc(-c2ccnc(/C=C/C3CCCCC3)n2)c(C)[nH+]1 ZINC000426635551 566823581 /nfs/dbraw/zinc/82/35/81/566823581.db2.gz UFISPGGRXQJOIZ-PKNBQFBNSA-N 1 2 293.414 4.749 50 0 CJAALO