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)C1=C(O)c2c(C)cc(C)c(OC)c2CC1 ZINC000001672585 371695685 /nfs/dbraw/zinc/69/56/85/371695685.db2.gz QXOMYMQTXSDKLV-GFCCVEGCSA-N 0 2 276.332 2.620 40 0 CFABLN CC(=O)c1cnc(Nc2nc(C)c(C)s2)nc1C ZINC000014607517 372070823 /nfs/dbraw/zinc/07/08/23/372070823.db2.gz SSRWKHFSJCRZTN-UHFFFAOYSA-N 0 2 262.338 2.805 40 0 CFABLN CN(Cc1ccccc1)c1ccc([NH3+])cc1C(=O)[O-] ZINC000037930419 372740277 /nfs/dbraw/zinc/74/02/77/372740277.db2.gz KSYAFXYGXVBRIG-UHFFFAOYSA-N 0 2 256.305 2.603 40 0 CFABLN Cc1[nH]c(-c2ccc(OC(F)(F)F)cc2)[nH+]c1C(=O)[O-] ZINC000089202859 374887112 /nfs/dbraw/zinc/88/71/12/374887112.db2.gz GYMIAEKZKVADAB-UHFFFAOYSA-N 0 2 286.209 2.982 40 0 CFABLN O=C([O-])c1cn(Cc2ccccc2C(F)(F)F)c[nH+]1 ZINC000095629506 304274674 /nfs/dbraw/zinc/27/46/74/304274674.db2.gz XRIBYQSXDIIDPV-UHFFFAOYSA-N 0 2 270.210 2.648 40 0 CFABLN CCOC(=O)C=C(O)c1cccc(OC(C)(C)C)c1 ZINC000022013906 171349143 /nfs/dbraw/zinc/34/91/43/171349143.db2.gz RKWSORRHLYQGGK-UHFFFAOYSA-N 0 2 264.321 3.000 40 0 CFABLN Cc1cn(-c2cc(C(=O)[O-])cc(C(F)(F)F)c2)c[nH+]1 ZINC000051943915 302315383 /nfs/dbraw/zinc/31/53/83/302315383.db2.gz ZQOCDOFDUXPNGM-UHFFFAOYSA-N 0 2 270.210 2.898 40 0 CFABLN Cc1c(O)c2c(O)cc(-c3ccccc3)oc-2c(C=O)c1=O ZINC000095610002 185016240 /nfs/dbraw/zinc/01/62/40/185016240.db2.gz TXZFBUWNWNHMCS-UHFFFAOYSA-N 0 2 296.278 2.992 40 0 biogenic,in-vitro CFABLN Cc1ccc(Cn2c[nH+]c(C(=O)[O-])c2)c(Cl)c1 ZINC000235881950 348230177 /nfs/dbraw/zinc/23/01/77/348230177.db2.gz OEUJMIZBHSRRDN-UHFFFAOYSA-N 0 2 250.685 2.591 40 0 CFABLN O=C(c1ccc(O)c(F)c1)c1ccc(O)c(F)c1 ZINC000001712488 371702137 /nfs/dbraw/zinc/70/21/37/371702137.db2.gz WELNAMBQLGJSJO-UHFFFAOYSA-N 0 2 250.200 2.607 40 0 CFABLN O=C1c2ccccc2C(=O)N1CNc1ccccc1S ZINC000031723554 372415573 /nfs/dbraw/zinc/41/55/73/372415573.db2.gz YBPFCVXKLOYURJ-UHFFFAOYSA-N 0 2 284.340 2.641 40 0 CFABLN O=C([O-])c1[nH+]ccn1Cc1cccc(C(F)(F)F)c1 ZINC000067175641 373971040 /nfs/dbraw/zinc/97/10/40/373971040.db2.gz VIVLWZCJNBNISG-UHFFFAOYSA-N 0 2 270.210 2.648 40 0 CFABLN COC(=O)C(C(C)=O)=C(O)c1ccc(-c2ccccc2)cc1 ZINC000100292057 375618007 /nfs/dbraw/zinc/61/80/07/375618007.db2.gz QNIQQAVKNVLMNT-INIZCTEOSA-N 0 2 296.322 2.915 40 0 CFABLN Cc1c[nH]c([C@@H]2CCN(C(=O)C=Cc3ccccc3)C2)n1 ZINC000257325441 190034292 /nfs/dbraw/zinc/03/42/92/190034292.db2.gz WSYOIRYIWYPHCY-MVGZEHJDSA-N 0 2 281.359 2.747 40 0 CFABLN O=C([O-])c1[nH+]ccn1Cc1ccccc1C(F)(F)F ZINC000098214011 304284060 /nfs/dbraw/zinc/28/40/60/304284060.db2.gz WSRQIICSAJUGKF-UHFFFAOYSA-N 0 2 270.210 2.648 40 0 CFABLN Cc1cc(C(=O)[O-])c[nH+]c1N1CCc2ccccc2C1 ZINC000072222840 393646273 /nfs/dbraw/zinc/64/62/73/393646273.db2.gz YKGYZLQTZXEUDF-UHFFFAOYSA-N 0 2 268.316 2.651 40 0 CFABLN O=C1CC(c2ccc(F)cc2)=NN1c1ccccc1 ZINC000010157331 170399156 /nfs/dbraw/zinc/39/91/56/170399156.db2.gz MSTFYSBMMUEWPM-UHFFFAOYSA-N 0 2 254.264 2.967 40 0 CFABLN CCOC(=O)c1c[nH]c2c(OC)ccc(OC)c2c1=S ZINC000040175643 174200996 /nfs/dbraw/zinc/20/09/96/174200996.db2.gz HDKPJWLTBWPITG-UHFFFAOYSA-N 0 2 293.344 2.717 40 0 CFABLN Cc1cc(S(=O)(=O)Nc2ccnn2C(C)C)ccc1F ZINC000072390411 176394145 /nfs/dbraw/zinc/39/41/45/176394145.db2.gz NWUKIQVHOQOMJV-UHFFFAOYSA-N 0 2 297.355 2.712 40 0 CFABLN Nc1ccccc1Sc1nc(C(F)(F)F)n[nH]1 ZINC000078406714 177338930 /nfs/dbraw/zinc/33/89/30/177338930.db2.gz SNSRHNUFAJXDEW-UHFFFAOYSA-N 0 2 260.244 2.557 40 0 CFABLN CCC(CC)NC(=S)Nc1ccc(OC)nc1 ZINC000225802018 189765221 /nfs/dbraw/zinc/76/52/21/189765221.db2.gz PZNFFXKQNAMGJO-UHFFFAOYSA-N 0 2 253.371 2.565 40 0 CFABLN CCc1c(=O)nc(N)[nH]c1Nc1ccc(Cl)c(Cl)c1 ZINC000018156841 372142147 /nfs/dbraw/zinc/14/21/47/372142147.db2.gz VPWBWGRHSXTBHU-UHFFFAOYSA-N 0 2 299.161 2.965 40 0 CFABLN O=S(=O)([O-])c1c[nH+]cc(Cl)c1NCc1ccccc1 ZINC000072210812 393643502 /nfs/dbraw/zinc/64/35/02/393643502.db2.gz HAUOLPINPLVBQX-UHFFFAOYSA-N 0 2 298.751 2.594 40 0 CFABLN Oc1c(Cl)c2c(c(Cl)c1Cl)O[C@H](O)C2 ZINC000005377170 304844109 /nfs/dbraw/zinc/84/41/09/304844109.db2.gz IOGAAWAUXQGCFV-VKHMYHEASA-N 0 2 255.484 2.606 40 0 CFABLN Cc1c(F)c(F)cc2c1c(=O)c(C(=O)O)cn2C1CC1 ZINC000021984824 300964379 /nfs/dbraw/zinc/96/43/79/300964379.db2.gz MXSIBAIBBZICDJ-UHFFFAOYSA-N 0 2 279.242 2.621 40 0 CFABLN CCC(=O)NC(=S)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000000569133 371640309 /nfs/dbraw/zinc/64/03/09/371640309.db2.gz WVYXCKXZTHPKMF-UHFFFAOYSA-N 0 2 293.175 2.922 40 0 CFABLN COc1cc(O)c2c(=O)cc(-c3ccccc3O)oc2c1 ZINC000014807307 372073748 /nfs/dbraw/zinc/07/37/48/372073748.db2.gz PXFLNHWWYOVFDA-UHFFFAOYSA-N 0 2 284.267 2.880 40 0 biogenic,in-vitro CFABLN CC(C)(C)c1cc2nc(-c3ccncc3)cc(=O)n2[nH]1 ZINC000019084261 372147565 /nfs/dbraw/zinc/14/75/65/372147565.db2.gz QAVPTFVOXCEDIX-UHFFFAOYSA-N 0 2 268.320 2.794 40 0 CFABLN O=C([O-])[C@H]1CCCN(c2cc(C3CC3)[nH+]c(C3CC3)n2)C1 ZINC000096516951 375489653 /nfs/dbraw/zinc/48/96/53/375489653.db2.gz ZMSCRUSXCHQACA-LBPRGKRZSA-N 0 2 287.363 2.532 40 0 CFABLN S=C1N=NC(Cc2ccc(Br)cc2)O1 ZINC000008732363 170351482 /nfs/dbraw/zinc/35/14/82/170351482.db2.gz BMUCWOFMRCKOJL-UHFFFAOYSA-N 0 2 271.139 2.712 40 0 CFABLN S=c1[nH]nc(Cc2ccc(Br)cc2)o1 ZINC000008732363 170351484 /nfs/dbraw/zinc/35/14/84/170351484.db2.gz BMUCWOFMRCKOJL-UHFFFAOYSA-N 0 2 271.139 2.712 40 0 CFABLN O=C([O-])c1cn(Cc2ccc(Cl)cc2Cl)c[nH+]1 ZINC000071609581 176231183 /nfs/dbraw/zinc/23/11/83/176231183.db2.gz SJDWHHXFUHRTKO-UHFFFAOYSA-N 0 2 271.103 2.936 40 0 CFABLN Cc1cc(C)nc(N2N=C(c3ccccc3C)CC2=O)n1 ZINC000010152816 301260438 /nfs/dbraw/zinc/26/04/38/301260438.db2.gz IHQYRJUPUZETID-UHFFFAOYSA-N 0 2 280.331 2.960 40 0 CFABLN O=C([O-])c1cn(Cc2cc(Cl)cc(Cl)c2)c[nH+]1 ZINC000409423060 348600545 /nfs/dbraw/zinc/60/05/45/348600545.db2.gz LCZHKDVMVPOGQB-UHFFFAOYSA-N 0 2 271.103 2.936 40 0 CFABLN O=C(NCc1ccc(Cl)cc1)c1cnc(C2CC2)nc1 ZINC000222592479 189732187 /nfs/dbraw/zinc/73/21/87/189732187.db2.gz PSKDQESSRUTGKB-UHFFFAOYSA-N 0 2 287.750 2.937 40 0 CFABLN CCOC(=O)C1=C(O)c2c(C)cc(C)c(OC)c2CC1 ZINC000002048041 371715882 /nfs/dbraw/zinc/71/58/82/371715882.db2.gz QXOMYMQTXSDKLV-LBPRGKRZSA-N 0 2 276.332 2.620 40 0 CFABLN Nc1ccc([NH2+]CCc2ccc(F)cc2)c(C(=O)[O-])c1 ZINC000037930284 372738213 /nfs/dbraw/zinc/73/82/13/372738213.db2.gz IHCIRRMCZUZLGA-UHFFFAOYSA-N 0 2 274.295 2.761 40 0 CFABLN CCN(Cn1[nH]c(=O)ccc1=O)c1cccc2ccccc21 ZINC000039379261 372777885 /nfs/dbraw/zinc/77/78/85/372777885.db2.gz IZPPCBINNJZTPC-UHFFFAOYSA-N 0 2 295.342 2.586 40 0 CFABLN O=C([O-])c1[nH+]ccn1Cc1ccc(C(F)(F)F)cc1 ZINC000098214010 375610640 /nfs/dbraw/zinc/61/06/40/375610640.db2.gz ZFSDMZSXZJAZHR-UHFFFAOYSA-N 0 2 270.210 2.648 40 0 CFABLN O=C([O-])c1ccccc1-c1cnc(Cn2cc[nH+]c2)s1 ZINC000257274554 190024480 /nfs/dbraw/zinc/02/44/80/190024480.db2.gz NLNWFULDLIGLPN-UHFFFAOYSA-N 0 2 285.328 2.753 40 0 CFABLN Cc1c[nH]c([C@@H]2COCCN2Cc2sccc2C)n1 ZINC000257324631 190034299 /nfs/dbraw/zinc/03/42/99/190034299.db2.gz WPODODGXNYGSPA-LBPRGKRZSA-N 0 2 277.393 2.662 40 0 CFABLN c1cn2c(n1)CN(CC1CCOCC1)[C@H](c1ccccc1)C2 ZINC000257325650 190034337 /nfs/dbraw/zinc/03/43/37/190034337.db2.gz WTUPXEUYRBEFHH-KRWDZBQOSA-N 0 2 297.402 2.867 40 0 CFABLN c1cc([C@H]2CCC[N@@H+](Cc3ccc4c(c3)OCCO4)C2)[nH]n1 ZINC000195250721 382764975 /nfs/dbraw/zinc/76/49/75/382764975.db2.gz BIGYDQLSHPTYIN-AWEZNQCLSA-N 0 2 299.374 2.561 40 0 CFABLN O=C([O-])[C@H]1CCCN(c2cc(Nc3ccccc3)[nH+]cn2)C1 ZINC000217362315 382785861 /nfs/dbraw/zinc/78/58/61/382785861.db2.gz XKMMSISHVGVDDR-LBPRGKRZSA-N 0 2 298.346 2.521 40 0 CFABLN O=C([O-])[C@@H]1CCCN(c2cc(Nc3ccccc3)[nH+]cn2)C1 ZINC000217362231 382785977 /nfs/dbraw/zinc/78/59/77/382785977.db2.gz XKMMSISHVGVDDR-GFCCVEGCSA-N 0 2 298.346 2.521 40 0 CFABLN CCS(=O)(=O)C=C(O)c1ccc(-c2ccccc2)cc1 ZINC000096510002 393834832 /nfs/dbraw/zinc/83/48/32/393834832.db2.gz WVRFKOMJXQIUAW-UHFFFAOYSA-N 0 2 288.368 2.971 40 0 CFABLN O=S(=O)(Nc1cc(-c2ccccc2)n[nH]1)c1ccccc1 ZINC000082347879 260186859 /nfs/dbraw/zinc/18/68/59/260186859.db2.gz SIFDVQPJWBMLMQ-UHFFFAOYSA-N 0 2 299.355 2.878 40 0 CFABLN CCn1cc(C(=O)O)c(=O)c2cc(C(F)(F)F)ccc21 ZINC000022236608 288696479 /nfs/dbraw/zinc/69/64/79/288696479.db2.gz GJWNJAAWTWYLPO-UHFFFAOYSA-N 0 2 285.221 2.738 40 0 CFABLN CC(=O)Nc1ccc(C2=NN(c3ccccc3)C(=O)C2)cc1 ZINC000003845643 371818980 /nfs/dbraw/zinc/81/89/80/371818980.db2.gz TZVDYIADCGSWOK-UHFFFAOYSA-N 0 2 293.326 2.786 40 0 CFABLN CCn1cc(C(=O)c2cc(Br)ccc2O)cn1 ZINC000082049718 374724608 /nfs/dbraw/zinc/72/46/08/374724608.db2.gz JVDPDIQNODJNRA-UHFFFAOYSA-N 0 2 295.136 2.602 40 0 CFABLN O=C(CCc1ccccc1)N1CCC[C@H](c2ccncn2)C1 ZINC000257323530 190034132 /nfs/dbraw/zinc/03/41/32/190034132.db2.gz WKSARNXOFVLXAN-INIZCTEOSA-N 0 2 295.386 2.815 40 0 CFABLN O=C(CCc1ccccc1)N1CCC[C@@H](c2ccncn2)C1 ZINC000257323531 190034433 /nfs/dbraw/zinc/03/44/33/190034433.db2.gz WKSARNXOFVLXAN-MRXNPFEDSA-N 0 2 295.386 2.815 40 0 CFABLN CC[C@H](C(=O)c1ccc(Cl)cc1)S(=O)(=O)CC ZINC000096518074 393835798 /nfs/dbraw/zinc/83/57/98/393835798.db2.gz SWWSMMCBCUMSKR-LLVKDONJSA-N 0 2 274.769 2.736 40 0 CFABLN O=c1[nH]c2ccccc2c(-c2cccc(O)c2)c1O ZINC000005117508 304814495 /nfs/dbraw/zinc/81/44/95/304814495.db2.gz QIJIOTTYIGBOQA-UHFFFAOYSA-N 0 2 253.257 2.606 40 0 biogenic,in-vitro CFABLN CCc1ccc(NS(=O)(=O)c2c(C)noc2C)cc1 ZINC000004884256 170036547 /nfs/dbraw/zinc/03/65/47/170036547.db2.gz ANLWSXWQQNNBCU-UHFFFAOYSA-N 0 2 280.349 2.655 40 0 CFABLN CCCCn1cc(C[N@@H+]2CC[C@@H](c3ccn[nH]3)C2)c(C)n1 ZINC000585181902 348738089 /nfs/dbraw/zinc/73/80/89/348738089.db2.gz GIEKDUGHGZOZBT-CQSZACIVSA-N 0 2 287.411 2.704 40 0 CFABLN CC[C@H](C(=O)c1cccc(Cl)c1)S(=O)(=O)CC ZINC000096518066 393835697 /nfs/dbraw/zinc/83/56/97/393835697.db2.gz YBPUAPDCPYUSFS-LLVKDONJSA-N 0 2 274.769 2.736 40 0 CFABLN CCc1ccc2c(c1)C(=O)CC1(CCN(C(C)=O)CC1)O2 ZINC000225817670 189765183 /nfs/dbraw/zinc/76/51/83/189765183.db2.gz XFMCSJOAKJTCFQ-UHFFFAOYSA-N 0 2 287.359 2.595 40 0 CFABLN CCOC(=O)C=C(O)c1ccc(OCC)c(OCC)c1 ZINC000067799345 374004506 /nfs/dbraw/zinc/00/45/06/374004506.db2.gz BCFJUAOTYNMWEX-UHFFFAOYSA-N 0 2 280.320 2.620 40 0 CFABLN Cc1ncc2c(c1C(=O)[O-])CC[N@@H+](Cc1ccsc1)C2 ZINC000096189209 375475021 /nfs/dbraw/zinc/47/50/21/375475021.db2.gz BPQIMPVNTRGEKV-UHFFFAOYSA-N 0 2 288.372 2.708 40 0 CFABLN Cc1ncc2c(c1C(=O)[O-])CC[N@H+](Cc1ccsc1)C2 ZINC000096189209 375475026 /nfs/dbraw/zinc/47/50/26/375475026.db2.gz BPQIMPVNTRGEKV-UHFFFAOYSA-N 0 2 288.372 2.708 40 0 CFABLN O=C(C=C(O)c1ccccc1)CC1(O)CCCCC1 ZINC000104371412 375781165 /nfs/dbraw/zinc/78/11/65/375781165.db2.gz GTMDLOGBKQALOB-UHFFFAOYSA-N 0 2 260.333 2.914 40 0 CFABLN CC1(CO)COC(c2cc(Cl)cc(Cl)c2O)OC1 ZINC000255186934 383477093 /nfs/dbraw/zinc/47/70/93/383477093.db2.gz ACWSLAZMAPWWNZ-UHFFFAOYSA-N 0 2 293.146 2.743 40 0 CFABLN Cc1cc(N2CCc3ccccc32)[nH+]cc1C(=O)[O-] ZINC000072223938 393647839 /nfs/dbraw/zinc/64/78/39/393647839.db2.gz CNKZOVBLQAJLDX-UHFFFAOYSA-N 0 2 254.289 2.782 40 0 CFABLN CC(C)(C)C(=O)NC(=S)Nc1ccccc1S ZINC000009064133 170362889 /nfs/dbraw/zinc/36/28/89/170362889.db2.gz MLLCKMJSRVAVAC-UHFFFAOYSA-N 0 2 268.407 2.834 40 0 CFABLN COc1cccc(N2c3ccccc3NS2(=O)=O)c1 ZINC000071256274 176095598 /nfs/dbraw/zinc/09/55/98/176095598.db2.gz VUSUSHJHBJWCMY-UHFFFAOYSA-N 0 2 276.317 2.504 40 0 CFABLN COc1cc(N)ccc1Sc1nc(C(F)(F)F)n[nH]1 ZINC000078406699 177339093 /nfs/dbraw/zinc/33/90/93/177339093.db2.gz KXKMTGDEGGMXKU-UHFFFAOYSA-N 0 2 290.270 2.566 40 0 CFABLN O=C1CCCCC1[C@](O)(C(F)(F)F)C(F)(F)Cl ZINC000001636972 371690519 /nfs/dbraw/zinc/69/05/19/371690519.db2.gz MLRKHYPTNSFPMJ-IYSWYEEDSA-N 0 2 280.620 2.871 40 0 CFABLN O=C1CCCC[C@H]1[C@](O)(C(F)(F)F)C(F)(F)Cl ZINC000001636972 371690524 /nfs/dbraw/zinc/69/05/24/371690524.db2.gz MLRKHYPTNSFPMJ-IYSWYEEDSA-N 0 2 280.620 2.871 40 0 CFABLN O=c1cc(O)[nH]c2c3cc4c(nc3sc21)CCC4 ZINC000013479738 372029470 /nfs/dbraw/zinc/02/94/70/372029470.db2.gz CDLHLUMJQKRPIF-UHFFFAOYSA-N 0 2 258.302 2.744 40 0 CFABLN Cc1[nH]c(-c2ccc(Br)cc2)[nH+]c1C(=O)[O-] ZINC000041436594 372837499 /nfs/dbraw/zinc/83/74/99/372837499.db2.gz PDTBCPQKUWVVGZ-UHFFFAOYSA-N 0 2 281.109 2.846 40 0 CFABLN 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CFABLN COc1ccc(C(O)=CC(=O)C2=C(O)CCCC2)cc1 ZINC000100405786 375620582 /nfs/dbraw/zinc/62/05/82/375620582.db2.gz XXCZZZNTMDWCIF-ZDUSSCGKSA-N 0 2 274.316 2.596 40 0 CFABLN CC(=O)c1ccc(NS(=O)(=O)c2ccc(F)s2)cc1 ZINC000225387633 382815177 /nfs/dbraw/zinc/81/51/77/382815177.db2.gz OPQIAHPIKNUWPA-UHFFFAOYSA-N 0 2 299.348 2.891 40 0 CFABLN O=S(=O)(Nc1cc(F)cc(F)c1)c1ccc(F)s1 ZINC000252479647 383411653 /nfs/dbraw/zinc/41/16/53/383411653.db2.gz BJGBOBTZDDFPIC-UHFFFAOYSA-N 0 2 293.291 2.966 40 0 CFABLN Oc1c(Cl)c2c(c(Cl)c1Cl)O[C@@H](O)C2 ZINC000005377172 304844107 /nfs/dbraw/zinc/84/41/07/304844107.db2.gz IOGAAWAUXQGCFV-GSVOUGTGSA-N 0 2 255.484 2.606 40 0 CFABLN Cc1cc(N)ccc1Sc1nc(C(F)(F)F)n[nH]1 ZINC000078406695 177338920 /nfs/dbraw/zinc/33/89/20/177338920.db2.gz SBSAESYIWBLTJH-UHFFFAOYSA-N 0 2 274.271 2.865 40 0 CFABLN Cc1ccc(C[C@H]2CCC[N@@H+](Cc3cnn(C)c3)C2)c[nH+]1 ZINC000585181340 348738001 /nfs/dbraw/zinc/73/80/01/348738001.db2.gz OQYONURKQVOSQI-MRXNPFEDSA-N 0 2 284.407 2.578 40 0 CFABLN 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297.358 2.617 40 0 CFABLN Cc1ccsc1CN1CCO[C@@H](c2cnc(C)cn2)C1 ZINC000257326203 190034119 /nfs/dbraw/zinc/03/41/19/190034119.db2.gz WWGFZYIOLDSVJX-CQSZACIVSA-N 0 2 289.404 2.728 40 0 CFABLN CC[C@@H](C(=O)c1ccc(Cl)cc1)S(=O)(=O)CC ZINC000096518073 393835776 /nfs/dbraw/zinc/83/57/76/393835776.db2.gz SWWSMMCBCUMSKR-NSHDSACASA-N 0 2 274.769 2.736 40 0 CFABLN CC(C)Nc1nc(CCc2ccccc2)[nH+]cc1C(=O)[O-] ZINC000049469593 175481843 /nfs/dbraw/zinc/48/18/43/175481843.db2.gz PNOOQUPLJILQLD-UHFFFAOYSA-N 0 2 285.347 2.780 40 0 CFABLN O=Cc1c(O)c(Br)ccc1C(F)(F)F ZINC000201745004 539919806 /nfs/dbraw/zinc/91/98/06/539919806.db2.gz ADKNBPMKIGOSDL-UHFFFAOYSA-N 0 2 269.016 2.986 40 0 CFABLN COc1ccccc1NC(=O)c1cnc(C2CC2)nc1 ZINC000222596687 189732162 /nfs/dbraw/zinc/73/21/62/189732162.db2.gz OZAMJVYRHXGHOV-UHFFFAOYSA-N 0 2 269.304 2.615 40 0 CFABLN Cc1ccsc1C(=O)N1CCC[C@](C)(c2cc[nH]n2)C1 ZINC000257325370 190034078 /nfs/dbraw/zinc/03/40/78/190034078.db2.gz WSRNODCLBZOAEG-HNNXBMFYSA-N 0 2 289.404 2.974 40 0 CFABLN c1cn2c(n1)CN(CC1CCOCC1)[C@@H](c1ccccc1)C2 ZINC000257325651 190034178 /nfs/dbraw/zinc/03/41/78/190034178.db2.gz WTUPXEUYRBEFHH-QGZVFWFLSA-N 0 2 297.402 2.867 40 0 CFABLN CC(C)(C)Oc1ccc(-c2cc(=O)n3[nH]ccc3n2)cc1 ZINC000039955737 174178700 /nfs/dbraw/zinc/17/87/00/174178700.db2.gz VRZOKRKGYCSBPY-UHFFFAOYSA-N 0 2 283.331 2.867 40 0 CFABLN O=S1(=O)Nc2ccccc2N1c1ccc(F)cc1 ZINC000071256276 304796819 /nfs/dbraw/zinc/79/68/19/304796819.db2.gz BFJWBVGJVYOSPV-UHFFFAOYSA-N 0 2 264.281 2.634 40 0 CFABLN COCCc1c(C)[nH]n(-c2nc3ccccc3s2)c1=O ZINC000014607817 372070783 /nfs/dbraw/zinc/07/07/83/372070783.db2.gz PLNHKBWDFKGSNO-UHFFFAOYSA-N 0 2 289.360 2.685 40 0 CFABLN Cc1[nH]c(-c2cccc(Br)c2)[nH+]c1C(=O)[O-] ZINC000041436592 372837263 /nfs/dbraw/zinc/83/72/63/372837263.db2.gz PCBNJVHPUYPJNY-UHFFFAOYSA-N 0 2 281.109 2.846 40 0 CFABLN CCSc1nc(Nc2ccc(C(=O)[O-])cc2)cc(N)[nH+]1 ZINC000049467567 373299380 /nfs/dbraw/zinc/29/93/80/373299380.db2.gz DBUAVIASVXXQTM-UHFFFAOYSA-N 0 2 290.348 2.613 40 0 CFABLN CC(C)c1nc(NCc2ccccc2)c(C(=O)[O-])c[nH+]1 ZINC000049469780 373301937 /nfs/dbraw/zinc/30/19/37/373301937.db2.gz BBURRZCCXIDYDU-UHFFFAOYSA-N 0 2 271.320 2.910 40 0 CFABLN O=S1(=O)Nc2ccccc2N1c1ccccc1F ZINC000071256270 374214330 /nfs/dbraw/zinc/21/43/30/374214330.db2.gz GRJQWQZUFXQGBH-UHFFFAOYSA-N 0 2 264.281 2.634 40 0 CFABLN CCc1[nH]nc(-c2cc(=O)n3[nH]c(C)c(CC)c3n2)c1C ZINC000100733080 375627135 /nfs/dbraw/zinc/62/71/35/375627135.db2.gz LRJPLWJPOIJEDY-UHFFFAOYSA-N 0 2 285.351 2.567 40 0 CFABLN O=S(=O)(Nc1ccccc1)c1ccc(F)s1 ZINC000225386073 382814937 /nfs/dbraw/zinc/81/49/37/382814937.db2.gz DHEYTZJOTHWRCB-UHFFFAOYSA-N 0 2 257.311 2.688 40 0 CFABLN Cc1ccc(NS(=O)(=O)c2ccc(F)s2)cc1 ZINC000225386470 382814959 /nfs/dbraw/zinc/81/49/59/382814959.db2.gz MJVRWICPTIFMKN-UHFFFAOYSA-N 0 2 271.338 2.996 40 0 CFABLN O=c1cc(-c2cccc(C(F)(F)F)c2)nc2cc[nH]n21 ZINC000039955736 304816856 /nfs/dbraw/zinc/81/68/56/304816856.db2.gz WXGYNHVZOSIBOI-UHFFFAOYSA-N 0 2 279.221 2.708 40 0 CFABLN Cc1ccc(Sc2nc(C(F)(F)F)n[nH]2)c(N)c1 ZINC000078406725 177338962 /nfs/dbraw/zinc/33/89/62/177338962.db2.gz JOGZWZFMWZGRTF-UHFFFAOYSA-N 0 2 274.271 2.865 40 0 CFABLN O=c1c(-c2ccccc2)coc2cc(O)cc(O)c21 ZINC000002149675 280389490 /nfs/dbraw/zinc/38/94/90/280389490.db2.gz PJJGZPJJTHBVMX-UHFFFAOYSA-N 0 2 254.241 2.871 40 0 endogenous,in-man CFABLN O=S(=O)(Nc1nc2c(s1)CCCC2)c1ccccc1 ZINC000000247191 371567522 /nfs/dbraw/zinc/56/75/22/371567522.db2.gz MROXGGNPGIWCPJ-UHFFFAOYSA-N 0 2 294.401 2.823 40 0 CFABLN CSc1nnc(Cc2ccccc2Cl)c(=O)[nH]1 ZINC000026443328 372319016 /nfs/dbraw/zinc/31/90/16/372319016.db2.gz MMYMRDZXFXQKMW-UHFFFAOYSA-N 0 2 267.741 2.543 40 0 CFABLN O=C(c1ccc2c(c1)CCC2)N1CC[C@@H](c2cc[nH]n2)C1 ZINC000257325482 190034189 /nfs/dbraw/zinc/03/41/89/190034189.db2.gz WTBKFPXOXHGHEJ-OAHLLOKOSA-N 0 2 281.359 2.528 40 0 CFABLN Cc1[nH]c(-c2cccc(OC(F)(F)F)c2)[nH+]c1C(=O)[O-] ZINC000199563604 382771900 /nfs/dbraw/zinc/77/19/00/382771900.db2.gz JQSQSGLYRAXBMF-UHFFFAOYSA-N 0 2 286.209 2.982 40 0 CFABLN Cc1noc(C)c1S(=O)(=O)Nc1cccc(Cl)c1 ZINC000004968787 170047068 /nfs/dbraw/zinc/04/70/68/170047068.db2.gz ABDPRNQVRAQTTK-UHFFFAOYSA-N 0 2 286.740 2.746 40 0 CFABLN [NH3+]c1ccc(NCc2ccc(F)cc2)c(C(=O)[O-])c1 ZINC000037930528 173869037 /nfs/dbraw/zinc/86/90/37/173869037.db2.gz AQJFARSPSLUCNO-UHFFFAOYSA-N 0 2 260.268 2.718 40 0 CFABLN Nc1ccc(Sc2nc(C(F)(F)F)n[nH]2)cc1 ZINC000078406688 177338861 /nfs/dbraw/zinc/33/88/61/177338861.db2.gz XWFQSYIRNUOBKT-UHFFFAOYSA-N 0 2 260.244 2.557 40 0 CFABLN Cc1ccc(C[C@@H]2CCC[N@@H+](Cc3cnn(C)c3)C2)c[nH+]1 ZINC000585181339 348738218 /nfs/dbraw/zinc/73/82/18/348738218.db2.gz OQYONURKQVOSQI-INIZCTEOSA-N 0 2 284.407 2.578 40 0 CFABLN Cc1cc(OCc2n[nH]c(=S)o2)ccc1Cl ZINC000001841720 371708921 /nfs/dbraw/zinc/70/89/21/371708921.db2.gz NUSNEUGVDAPAPW-UHFFFAOYSA-N 0 2 256.714 2.899 40 0 CFABLN CCc1cccc(C)c1NS(=O)(=O)c1c(C)noc1C ZINC000016101252 372099765 /nfs/dbraw/zinc/09/97/65/372099765.db2.gz NAMWKXWGXJRUBI-UHFFFAOYSA-N 0 2 294.376 2.963 40 0 CFABLN O=C([O-])C1C[NH+](Cc2ccc(Cl)c(Cl)c2)C1 ZINC000070569643 374192067 /nfs/dbraw/zinc/19/20/67/374192067.db2.gz LKWFDQPXWDPLHT-UHFFFAOYSA-N 0 2 260.120 2.510 40 0 CFABLN O=C([O-])c1cn(Cc2cccc(C(F)(F)F)c2)c[nH+]1 ZINC000098214054 375610252 /nfs/dbraw/zinc/61/02/52/375610252.db2.gz HFUORFFDYFVYEH-UHFFFAOYSA-N 0 2 270.210 2.648 40 0 CFABLN O=C([O-])c1ccc(N2CCC[C@H]2c2ccncc2)[nH+]c1 ZINC000006733568 304246879 /nfs/dbraw/zinc/24/68/79/304246879.db2.gz JXKJIGQBYJMPKA-ZDUSSCGKSA-N 0 2 269.304 2.516 40 0 CFABLN O=C([O-])c1ccc[nH+]c1N1CCC[C@@H]1c1ccccn1 ZINC000006732268 304272246 /nfs/dbraw/zinc/27/22/46/304272246.db2.gz VNPQTIIZUBEFAW-CYBMUJFWSA-N 0 2 269.304 2.516 40 0 CFABLN O=C1CCCCC1[C@@](O)(C(F)(F)F)C(F)(F)Cl ZINC000005566702 170114238 /nfs/dbraw/zinc/11/42/38/170114238.db2.gz MLRKHYPTNSFPMJ-FSPLSTOPSA-N 0 2 280.620 2.871 40 0 CFABLN O=C1CCCC[C@@H]1[C@@](O)(C(F)(F)F)C(F)(F)Cl ZINC000005566702 170114239 /nfs/dbraw/zinc/11/42/39/170114239.db2.gz MLRKHYPTNSFPMJ-FSPLSTOPSA-N 0 2 280.620 2.871 40 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190033913 /nfs/dbraw/zinc/03/39/13/190033913.db2.gz WJYUHWPAZRZPNB-LBPRGKRZSA-N 0 2 287.388 2.616 40 0 CFABLN Cc1cc(-c2ccc(C(=O)[O-])cc2)nc([C@H]2CCCC[NH2+]2)n1 ZINC000257322690 190034348 /nfs/dbraw/zinc/03/43/48/190034348.db2.gz WGZHCCKUNIPCPN-CQSZACIVSA-N 0 2 297.358 2.965 40 0 CFABLN CC(=O)N1CC[C@H](c2ncc(Cc3cccc(F)c3)o2)C1 ZINC000257326076 190034435 /nfs/dbraw/zinc/03/44/35/190034435.db2.gz WVRQOASWEOGRMR-ZDUSSCGKSA-N 0 2 288.322 2.740 40 0 CFABLN CCc1nc(Nc2ccccc2C(=O)[O-])cc(C)[nH+]1 ZINC000008702959 170347653 /nfs/dbraw/zinc/34/76/53/170347653.db2.gz VLSCVEYAHQKWMD-UHFFFAOYSA-N 0 2 257.293 2.789 40 0 CFABLN