smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1/C(=C/c2cc(Cl)ccc2[O-])SC(=S)N1c1ccccc1 ZINC000003030819 564065832 /nfs/dbraw/zinc/06/58/32/564065832.db2.gz PFQJCHWKBKNLBH-ZROIWOOFSA-N -1 3 347.848 4.451 40 10 EICBHM CC(C)(C)c1cccc2c1C(=O)c1c([O-])c3ccccc3c(O)c1C2=O ZINC000005002851 564093200 /nfs/dbraw/zinc/09/32/00/564093200.db2.gz WEFKYJYVXZKGMN-UHFFFAOYSA-N -1 3 346.382 4.324 40 10 EICBHM CC(C)(C)c1cccc2c1C(=O)c1c(O)c3ccccc3c([O-])c1C2=O ZINC000005002851 564093201 /nfs/dbraw/zinc/09/32/01/564093201.db2.gz WEFKYJYVXZKGMN-UHFFFAOYSA-N -1 3 346.382 4.324 40 10 EICBHM Cc1conc1N[C@H](c1cccs1)c1ccc2cccnc2c1[O-] ZINC000000038288 201425538 /nfs/dbraw/zinc/42/55/38/201425538.db2.gz LEOQDIYGKYAGMA-INIZCTEOSA-N -1 3 337.404 4.500 40 10 aggregator EICBHM Cc1ccc(NN=C(c2nc3ccccc3[nH]2)c2nc([O-])cs2)cc1 ZINC000104298967 204104210 /nfs/dbraw/zinc/10/42/10/204104210.db2.gz MOOTYKWSLGHWLW-KJXVGZKYSA-N -1 3 349.419 4.368 40 10 EICBHM [O-]c1c([C@@H](Nc2ccccc2O)c2cccnc2)ccc2cccnc21 ZINC000000189738 564006000 /nfs/dbraw/zinc/00/60/00/564006000.db2.gz XUQHRWDMEIFJHR-IBGZPJMESA-N -1 3 343.386 4.243 40 10 EICBHM COc1ccc(-n2[n-]c(C)c(C(C)=Nc3ccc(C)cc3C)c2=O)cc1 ZINC000112114261 564018205 /nfs/dbraw/zinc/01/82/05/564018205.db2.gz ZHRUNAZGLJPHOX-HKWRFOASSA-N -1 3 349.434 4.421 40 10 EICBHM CN(C)c1ccc([C@@H]2CC(c3ccc4ccccc4c3[O-])=NN2)cc1 ZINC000005581071 563541070 /nfs/dbraw/zinc/54/10/70/563541070.db2.gz JVMLUKSHUAKZLI-IBGZPJMESA-N -1 3 331.419 4.050 40 10 EICBHM O=C1N=C(Nc2ccccc2Cl)SC1=Cc1ccc([O-])cc1 ZINC000006227141 563561729 /nfs/dbraw/zinc/56/17/29/563561729.db2.gz ZRYHAXCSONNMSH-ZROIWOOFSA-N -1 3 330.796 4.128 40 10 EICBHM [O-]c1csc(C(=NNc2ccccc2)c2nc3ccccc3[nH]2)n1 ZINC000017217281 563841043 /nfs/dbraw/zinc/84/10/43/563841043.db2.gz CEAZXIZXGUFSOF-DQRAZIAOSA-N -1 3 335.392 4.149 40 10 EICBHM O=C1N=C(Nc2ccc(Cl)cc2)SC1=Cc1ccc([O-])cc1 ZINC000109767057 564016809 /nfs/dbraw/zinc/01/68/09/564016809.db2.gz KULAYVLSFHVERO-NTEUORMPSA-N -1 3 330.796 4.128 40 10 EICBHM CCc1ccccc1N=C(C)c1c(C)[n-]n(-c2ccc(F)cc2)c1=O ZINC000112111807 564018160 /nfs/dbraw/zinc/01/81/60/564018160.db2.gz SRDCNWSJKZWAIL-UYRXBGFRSA-N -1 3 337.398 4.497 40 10 EICBHM COc1ccc(-n2[n-]c(C)c(C(C)=Nc3ccc(C)c(C)c3)c2=O)cc1 ZINC000112114272 564018226 /nfs/dbraw/zinc/01/82/26/564018226.db2.gz BUDJJBDNWJLFPS-HKWRFOASSA-N -1 3 349.434 4.421 40 10 EICBHM CN(C)c1ccc([C@H]2CC(c3ccc4ccccc4c3[O-])=NN2)cc1 ZINC000005849390 563552166 /nfs/dbraw/zinc/55/21/66/563552166.db2.gz JVMLUKSHUAKZLI-LJQANCHMSA-N -1 3 331.419 4.050 40 10 EICBHM Cc1ccc(Nc2ccc([O-])c3c2C(=O)C2=CCC=C[C@H]2C3=O)c(C)c1 ZINC000068601264 563963294 /nfs/dbraw/zinc/96/32/94/563963294.db2.gz XCTVLHMEBPTXLG-LSDHHAIUSA-N -1 3 345.398 4.490 40 10 EICBHM Cc1ccc(Nc2ccc([O-])c3c2C(=O)C2=CCC=C[C@@H]2C3=O)c(C)c1 ZINC000100643782 563982691 /nfs/dbraw/zinc/98/26/91/563982691.db2.gz XCTVLHMEBPTXLG-CABCVRRESA-N -1 3 345.398 4.490 40 10 EICBHM CC(=Nc1ccc(F)cc1)c1c(C)[n-]n(-c2ccc(F)cc2)c1=O ZINC000112110467 564018164 /nfs/dbraw/zinc/01/81/64/564018164.db2.gz VGDJIZYUICMNEM-BOPFTXTBSA-N -1 3 327.334 4.073 40 10 EICBHM CCOc1ccc(N=C(C)c2c(C)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000112112148 564018167 /nfs/dbraw/zinc/01/81/67/564018167.db2.gz IALURPHYUPOJFM-RGEXLXHISA-N -1 3 335.407 4.194 40 10 EICBHM O=C1N=C(Nc2ccc(Cl)cc2)SC1=Cc1ccccc1[O-] ZINC000211174663 564129751 /nfs/dbraw/zinc/12/97/51/564129751.db2.gz AAWXYVYCCMMZCM-ZROIWOOFSA-N -1 3 330.796 4.128 40 10 EICBHM CCC(=O)N[C@@H](c1cccs1)c1cc(Cl)c2cccnc2c1[O-] ZINC000000319163 564125187 /nfs/dbraw/zinc/12/51/87/564125187.db2.gz YTYAAHOPRAVKJV-OAHLLOKOSA-N -1 3 346.839 4.271 40 10 EICBHM Cc1conc1N[C@@H](c1cccs1)c1ccc2cccnc2c1[O-] ZINC000000038289 208554633 /nfs/dbraw/zinc/55/46/33/208554633.db2.gz LEOQDIYGKYAGMA-MRXNPFEDSA-N -1 3 337.404 4.500 40 10 aggregator EICBHM Cc1ccc(C)n1-c1ccc(S(=O)(=O)[N-]c2ccccc2C)cc1 ZINC000058850351 568418644 /nfs/dbraw/zinc/41/86/44/568418644.db2.gz JIZJPJZAIFTNRC-UHFFFAOYSA-N -1 3 340.448 4.203 40 10 EICBHM Cc1cc(C=C2SC(=O)[N-]C2=O)c(C)n1-c1cc(Cl)ccc1C ZINC000408815605 257888141 /nfs/dbraw/zinc/88/81/41/257888141.db2.gz IEDKHHQUYBPUDF-CHHVJCJISA-N -1 3 346.839 4.380 40 10 EICBHM [O-]c1c([C@H](Nc2ccccc2O)c2cccnc2)ccc2cccnc21 ZINC000000189747 564006008 /nfs/dbraw/zinc/00/60/08/564006008.db2.gz XUQHRWDMEIFJHR-LJQANCHMSA-N -1 3 343.386 4.243 40 10 EICBHM Cc1ccc(Nc2ccc([O-])c3c2C(=O)C2=CCC=C[C@H]2C3=O)c(C)c1 ZINC000100643786 219103655 /nfs/dbraw/zinc/10/36/55/219103655.db2.gz XCTVLHMEBPTXLG-HUUCEWRRSA-N -1 3 345.398 4.490 40 10 EICBHM CC(C)c1cc([N-]S(=O)(=O)c2ccccc2)cc(C(C)C)c1O ZINC000000008012 563211500 /nfs/dbraw/zinc/21/15/00/563211500.db2.gz DHYMQCWZIWTKOJ-UHFFFAOYSA-N -1 3 333.453 4.440 40 10 EICBHM CCc1ccc(N=C(C)c2c(C)[n-]n(-c3ccc(OC)cc3)c2=O)cc1 ZINC000112114192 564018214 /nfs/dbraw/zinc/01/82/14/564018214.db2.gz LGYDNTKRUDQEPL-ZHZULCJRSA-N -1 3 349.434 4.366 40 10 EICBHM CC(=O)N[C@@H](c1ccc(Cl)cc1)c1c([O-])ccc2ccccc21 ZINC000000245371 564087604 /nfs/dbraw/zinc/08/76/04/564087604.db2.gz BZGPUGFEIZUZQJ-IBGZPJMESA-N -1 3 325.795 4.424 40 10 EICBHM CCC(=O)N[C@H](c1cccs1)c1cc(Cl)c2cccnc2c1[O-] ZINC000000319168 564125177 /nfs/dbraw/zinc/12/51/77/564125177.db2.gz YTYAAHOPRAVKJV-HNNXBMFYSA-N -1 3 346.839 4.271 40 10 EICBHM CC1=CC(C)(C)N(C)c2cc(Cl)c(C=C3SC(=O)[N-]C3=O)cc21 ZINC000208472578 241068311 /nfs/dbraw/zinc/06/83/11/241068311.db2.gz IVNGOLVXACRPIJ-MKMNVTDBSA-N -1 3 348.855 4.296 40 10 EICBHM CC(=Nc1ccccc1)c1c(C)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000103916999 564013740 /nfs/dbraw/zinc/01/37/40/564013740.db2.gz NFLXSRQWYDLSLD-ATVHPVEESA-N -1 3 348.431 4.405 40 10 EICBHM Cc1ccc(C)n1-c1ccc(S(=O)(=O)[N-]c2ccc(C)cc2)cc1 ZINC000058850358 564050308 /nfs/dbraw/zinc/05/03/08/564050308.db2.gz HWQOVPKBAQDOFN-UHFFFAOYSA-N -1 3 340.448 4.203 40 10 EICBHM C[C@H]1[C@@H](c2ccccc2)O[C@@H](c2cc(Br)ccc2[O-])N1C ZINC000015083169 563966565 /nfs/dbraw/zinc/96/65/65/563966565.db2.gz USLVDHPPHHAWNG-GOPGUHFVSA-N -1 3 348.240 4.245 40 10 EICBHM COc1ccc(-n2[n-]c(C)c(C(C)=Nc3ccc(C)cc3)c2=O)cc1 ZINC000112112155 564018173 /nfs/dbraw/zinc/01/81/73/564018173.db2.gz GQBBCWZUJAWQRX-RGEXLXHISA-N -1 3 335.407 4.112 40 10 EICBHM CCc1ccccc1N=C(C)c1c(C)[n-]n(-c2ccc(OC)cc2)c1=O ZINC000112114243 564018218 /nfs/dbraw/zinc/01/82/18/564018218.db2.gz JKUCCESKMQDAAN-ZHZULCJRSA-N -1 3 349.434 4.366 40 10 EICBHM COc1ccc([C@@H]2CC(c3c([O-])ccc4ccccc43)=NN2)cc1OC ZINC000006484687 563569075 /nfs/dbraw/zinc/56/90/75/563569075.db2.gz QYRRINJOHZQPOP-INIZCTEOSA-N -1 3 348.402 4.001 40 10 EICBHM Cc1ccc(Nc2ccc([O-])c3c2C(=O)C2=CCC=C[C@@H]2C3=O)c(C)c1 ZINC000100643785 219103382 /nfs/dbraw/zinc/10/33/82/219103382.db2.gz XCTVLHMEBPTXLG-GJZGRUSLSA-N -1 3 345.398 4.490 40 10 EICBHM Cc1cc(C=C2SC(=O)[N-]C2=O)c(C)n1-c1ccccc1Cl ZINC000106693295 564014863 /nfs/dbraw/zinc/01/48/63/564014863.db2.gz GTHWCUNHQIZOBB-ZSOIEALJSA-N -1 3 332.812 4.071 40 10 EICBHM Cc1cccc(N[C@H](c2ccco2)c2ccc3cccnc3c2[O-])n1 ZINC000027644891 564044283 /nfs/dbraw/zinc/04/42/83/564044283.db2.gz UMCBMHAVSLEJKI-IBGZPJMESA-N -1 3 331.375 4.438 40 10 EICBHM CC(=O)N1N=C(c2ccc3ccccc3c2[O-])C[C@@H]1c1cccs1 ZINC000005855437 563552514 /nfs/dbraw/zinc/55/25/14/563552514.db2.gz QVGCZUSFVHLBCB-QGZVFWFLSA-N -1 3 336.416 4.305 40 10 EICBHM CC(=Nc1ccc(Cl)cc1)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000112110150 564018140 /nfs/dbraw/zinc/01/81/40/564018140.db2.gz BXSGYRTZAGPPRW-ATVHPVEESA-N -1 3 325.799 4.449 40 10 EICBHM Cc1cccc(N[C@@H](c2ccco2)c2ccc3cccnc3c2[O-])n1 ZINC000027644884 564044248 /nfs/dbraw/zinc/04/42/48/564044248.db2.gz UMCBMHAVSLEJKI-LJQANCHMSA-N -1 3 331.375 4.438 40 10 EICBHM Cc1ccc(NN=C(c2nc3ccccc3[nH]2)c2nc([O-])cs2)cc1 ZINC000104298958 219371857 /nfs/dbraw/zinc/37/18/57/219371857.db2.gz MOOTYKWSLGHWLW-GBWQBGJGSA-N -1 3 349.419 4.368 40 10 EICBHM CC(=O)c1cccc(Nc2nc(-c3ccc(O)c([O-])c3)cs2)c1 ZINC000000784486 563363411 /nfs/dbraw/zinc/36/34/11/563363411.db2.gz PUYYCXILPRKMQU-UHFFFAOYSA-N -1 3 326.377 4.168 40 10 EICBHM CCc1ccc(N=C(C)c2c(C)[n-]n(-c3ccc(F)cc3)c2=O)cc1 ZINC000112111782 564018150 /nfs/dbraw/zinc/01/81/50/564018150.db2.gz LCSXHFLNTMYDFM-UYRXBGFRSA-N -1 3 337.398 4.497 40 10 EICBHM Cc1ccc(C)n1-c1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1 ZINC000058850415 564050316 /nfs/dbraw/zinc/05/03/16/564050316.db2.gz QAIVVZXZLUVWIY-UHFFFAOYSA-N -1 3 344.411 4.034 40 10 EICBHM Cc1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)c(C(C)C)cc1O ZINC000005579183 563541159 /nfs/dbraw/zinc/54/11/59/563541159.db2.gz ZOZBNJIZAFGLMM-UHFFFAOYSA-N -1 3 339.844 4.278 40 10 EICBHM Cc1ccc(C)n1-c1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1 ZINC000058850419 564050321 /nfs/dbraw/zinc/05/03/21/564050321.db2.gz WHZVXVNNEQPFPE-UHFFFAOYSA-N -1 3 344.411 4.034 40 10 EICBHM Cc1ccc(NN=C(c2nc3ccccc3[nH]2)c2nc([O-])cs2)cc1 ZINC000018156651 211985449 /nfs/dbraw/zinc/98/54/49/211985449.db2.gz MOOTYKWSLGHWLW-LSJZCYCUSA-N -1 3 349.419 4.368 40 10 EICBHM O=c1cc2[n-]c3ccccc3nc-2c2ccc(Br)cc12 ZINC000005698994 563546282 /nfs/dbraw/zinc/54/62/82/563546282.db2.gz LVEOEMKQNYDAAJ-UHFFFAOYSA-N -1 3 325.165 4.404 40 10 EICBHM Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1cccc(C)c1 ZINC000100041044 219088837 /nfs/dbraw/zinc/08/88/37/219088837.db2.gz GLTYDQNKYCMVJK-GZTJUZNOSA-N -1 3 325.799 4.367 40 10 EICBHM Cc1[n-]n(-c2ccc(C)c(Cl)c2)c(=O)c1C=Nc1ccccc1 ZINC000408537006 563428987 /nfs/dbraw/zinc/42/89/87/563428987.db2.gz YTRGQYSFJVLEOO-WJDWOHSUSA-N -1 3 325.799 4.367 40 10 EICBHM Cc1ccc(NN=C(c2nc3ccccc3[nH]2)c2nc([O-])cs2)cc1 ZINC000017218250 563841011 /nfs/dbraw/zinc/84/10/11/563841011.db2.gz MOOTYKWSLGHWLW-PXFSWQRTSA-N -1 3 349.419 4.368 40 10 EICBHM CC(=O)N[C@@H](c1ccc(C(C)C)cc1)c1ccc2cccnc2c1[O-] ZINC000002470665 564003944 /nfs/dbraw/zinc/00/39/44/564003944.db2.gz MWQWZIWMSWUMLW-IBGZPJMESA-N -1 3 334.419 4.289 40 10 EICBHM COc1ccc([C@H]2CC(c3c([O-])ccc4ccccc43)=NN2)cc1OC ZINC000005838517 210545653 /nfs/dbraw/zinc/54/56/53/210545653.db2.gz QYRRINJOHZQPOP-MRXNPFEDSA-N -1 3 348.402 4.001 40 10 EICBHM C[C@H]1[C@@H](c2ccccc2)O[C@H](c2cc(Br)ccc2[O-])N1C ZINC000015083171 563966568 /nfs/dbraw/zinc/96/65/68/563966568.db2.gz USLVDHPPHHAWNG-MZPVMMEZSA-N -1 3 348.240 4.245 40 10 EICBHM CCC(=O)N[C@@H](c1ccccc1)c1cc(Cl)c2cccnc2c1[O-] ZINC000000319154 563991094 /nfs/dbraw/zinc/99/10/94/563991094.db2.gz ZQESALYHJCPXDX-KRWDZBQOSA-N -1 3 340.810 4.209 40 10 EICBHM [O-]c1csc(C(=NNc2ccccc2)c2nc3ccccc3[nH]2)n1 ZINC000102985955 219245735 /nfs/dbraw/zinc/24/57/35/219245735.db2.gz CEAZXIZXGUFSOF-QURGRASLSA-N -1 3 335.392 4.149 40 10 EICBHM CC(=O)N1N=C(c2ccc3ccccc3c2[O-])C[C@H]1c1cccs1 ZINC000005838585 563551798 /nfs/dbraw/zinc/55/17/98/563551798.db2.gz QVGCZUSFVHLBCB-KRWDZBQOSA-N -1 3 336.416 4.305 40 10 EICBHM COc1ccc(-n2[n-]c(C)c(C(C)=Nc3cc(C)cc(C)c3)c2=O)cc1 ZINC000112114195 564018202 /nfs/dbraw/zinc/01/82/02/564018202.db2.gz GVZPVCUTZXYLLR-HKWRFOASSA-N -1 3 349.434 4.421 40 10 EICBHM CC(=O)N[C@H](c1ccc(Cl)cc1)c1c([O-])ccc2ccccc21 ZINC000000245377 564087592 /nfs/dbraw/zinc/08/75/92/564087592.db2.gz BZGPUGFEIZUZQJ-LJQANCHMSA-N -1 3 325.795 4.424 40 10 EICBHM Cc1cc(C=C2SC(=O)[N-]C2=O)c(C)n1-c1cccc(Cl)c1C ZINC000006962067 563592362 /nfs/dbraw/zinc/59/23/62/563592362.db2.gz JIMAEGLVHVHGDS-NVNXTCNLSA-N -1 3 346.839 4.380 40 10 EICBHM COc1ccc(OC)c([N-]N=C2C(=O)Nc3ccccc3C2=O)c1 ZINC000102816858 219233422 /nfs/dbraw/zinc/23/34/22/219233422.db2.gz QALMVSCMQMHCML-VXPUYCOJSA-N -1 3 325.324 4.079 40 10 EICBHM CCC(=O)N[C@H](c1ccccc1)c1cc(Cl)c2cccnc2c1[O-] ZINC000000319157 564125194 /nfs/dbraw/zinc/12/51/94/564125194.db2.gz ZQESALYHJCPXDX-QGZVFWFLSA-N -1 3 340.810 4.209 40 10 EICBHM Cc1ccc(C)n1-c1ccc(S(=O)(=O)[N-]c2cccc(C)c2)cc1 ZINC000058850355 568418652 /nfs/dbraw/zinc/41/86/52/568418652.db2.gz UQPZJZUKKQIVBX-UHFFFAOYSA-N -1 3 340.448 4.203 40 10 EICBHM CC(=O)N[C@H](c1ccc(C(C)C)cc1)c1ccc2cccnc2c1[O-] ZINC000000087155 563996570 /nfs/dbraw/zinc/99/65/70/563996570.db2.gz MWQWZIWMSWUMLW-LJQANCHMSA-N -1 3 334.419 4.289 40 10 EICBHM