smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc2c(n1-c1cc(Br)ccc1Cl)CCC[C@H]2O ZINC000103984630 219335809 /nfs/dbraw/zinc/33/58/09/219335809.db2.gz VOVLTHDKSPYYJR-OAHLLOKOSA-N 0 0 340.648 4.571 10 10 EJCERN COc1cc(Cl)cc(CNc2cc(Cl)cc(Cl)c2)c1O ZINC000076274069 202387935 /nfs/dbraw/zinc/38/79/35/202387935.db2.gz BOJBYLSMKPFRKD-UHFFFAOYSA-N 0 0 332.614 4.973 10 10 EJCERN COc1cccc([C@H]2Nc3ccc(C(C)=O)cc3[C@H]3C=CC[C@H]32)c1OC ZINC000012380182 211362213 /nfs/dbraw/zinc/36/22/13/211362213.db2.gz PFQLKUOLASFGDB-MRUHUIDDSA-N 0 0 349.430 4.733 10 10 EJCERN COC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1cccc(Cl)c1)N2 ZINC000004983828 210349671 /nfs/dbraw/zinc/34/96/71/210349671.db2.gz PTFPSHNSPUVOBT-BXWFABGCSA-N 0 0 339.822 4.953 10 10 EJCERN Cc1ccnc(N[C@H](c2ccsc2)c2ccc3cccnc3c2O)c1 ZINC000000713119 563362764 /nfs/dbraw/zinc/36/27/64/563362764.db2.gz MLVKEOSVLIGARN-GOSISDBHSA-N 0 0 347.443 4.907 10 10 EJCERN CC1=NN(c2ccccc2)C(=S)C1=CNc1ccccc1Cl ZINC000100433140 219099141 /nfs/dbraw/zinc/09/91/41/219099141.db2.gz ZGQBCSDSZXAGFQ-SDNWHVSQSA-N 0 0 327.840 4.859 10 10 EJCERN Brc1cccc2c1N[C@@H](c1ccncc1)[C@@H]1CC=C[C@H]21 ZINC000003644770 210070521 /nfs/dbraw/zinc/07/05/21/210070521.db2.gz IFRQHBFWQRFPTC-ZENOOKHLSA-N 0 0 327.225 4.671 10 10 EJCERN CCCC[C@@H]1SC(=S)N(c2ccc(Cl)c(Cl)c2)C1=O ZINC000003615957 210067108 /nfs/dbraw/zinc/06/71/08/210067108.db2.gz MWVSWFYBSIHDNR-NSHDSACASA-N 0 0 334.293 4.917 10 10 EJCERN Cc1nc2sc(C(=O)OC3CCCCC3)c(N)c2c2c1CCCC2 ZINC000040568341 213352287 /nfs/dbraw/zinc/35/22/87/213352287.db2.gz AWAVVGVJNISPNC-UHFFFAOYSA-N 0 0 344.480 4.555 10 10 EJCERN Nc1ccc(Oc2cc(Cl)nc(-c3ccc(Cl)cc3)n2)cc1 ZINC000073737675 202367644 /nfs/dbraw/zinc/36/76/44/202367644.db2.gz HZGMSJFILSNVJU-UHFFFAOYSA-N 0 0 332.190 4.825 10 10 EJCERN CCOC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccccc1F)N2 ZINC000000182156 563254412 /nfs/dbraw/zinc/25/44/12/563254412.db2.gz JUYCHQWVDSKDAZ-BXTJHSDWSA-N 0 0 337.394 4.829 10 10 EJCERN Oc1c([C@@H](Nc2cccnc2)c2cccs2)ccc2cccnc21 ZINC000002881097 563460708 /nfs/dbraw/zinc/46/07/08/563460708.db2.gz YXIFQESPJHWOSI-GOSISDBHSA-N 0 0 333.416 4.598 10 10 EJCERN Cc1ccc([C@@H]2N=C(c3ccccc3)C[C@H](c3ccccc3O)N2)s1 ZINC000080324862 217297968 /nfs/dbraw/zinc/29/79/68/217297968.db2.gz UXUFOVMHGYXRJE-WIYYLYMNSA-N 0 0 348.471 4.985 10 10 EJCERN C[C@H](Nc1cc(Br)ccc1Cl)c1ccc(O)cc1O ZINC000061690806 214671216 /nfs/dbraw/zinc/67/12/16/214671216.db2.gz PABKWKLAYOYYNY-QMMMGPOBSA-N 0 0 342.620 4.687 10 10 EJCERN Cc1ccc(C2=N/C(=C\c3ccccc3)C(=O)N2c2ccccc2)cc1 ZINC000034877551 212993775 /nfs/dbraw/zinc/99/37/75/212993775.db2.gz NURSOQHNDSIALH-PGMHBOJBSA-N 0 0 338.410 4.830 10 10 EJCERN Cc1ccc(C)n1-c1ccc(Br)cc1Br ZINC000070130782 203072579 /nfs/dbraw/zinc/07/25/79/203072579.db2.gz GPERNLSQZGXQON-UHFFFAOYSA-N 0 0 329.035 4.619 10 10 EJCERN Oc1ccc2ccccc2c1CNc1cccc(Br)c1 ZINC000019941721 212088258 /nfs/dbraw/zinc/08/82/58/212088258.db2.gz MYIIIBVITWWDGZ-UHFFFAOYSA-N 0 0 328.209 4.920 10 10 EJCERN Fc1cc(Br)cc2c1N[C@@H](c1cccnc1)[C@@H]1CC=C[C@H]21 ZINC000004004314 563491745 /nfs/dbraw/zinc/49/17/45/563491745.db2.gz AWUIRYGRUKHSCI-ZENOOKHLSA-N 0 0 345.215 4.810 10 10 EJCERN COC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1cccc(Cl)c1)N2 ZINC000016293290 563808158 /nfs/dbraw/zinc/80/81/58/563808158.db2.gz PTFPSHNSPUVOBT-TXPKVOOTSA-N 0 0 339.822 4.953 10 10 EJCERN CC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2 ZINC000004718492 210257557 /nfs/dbraw/zinc/25/75/57/210257557.db2.gz NIEIBSOENFBQGF-ZWOKBUDYSA-N 0 0 334.375 4.624 10 10 EJCERN Brc1cccc2c1N[C@@H](c1ccncc1)[C@H]1CC=C[C@H]21 ZINC000004168335 210138024 /nfs/dbraw/zinc/13/80/24/210138024.db2.gz IFRQHBFWQRFPTC-XEZPLFJOSA-N 0 0 327.225 4.671 10 10 EJCERN Cc1sc2ncnc(Nc3ccc(N)cc3)c2c1-c1ccccc1 ZINC000020321239 202038107 /nfs/dbraw/zinc/03/81/07/202038107.db2.gz LQAFBXCYBWTLKC-UHFFFAOYSA-N 0 0 332.432 4.993 10 10 EJCERN COC(=O)c1ccc(C)c2c1[C@H]1C=CC[C@H]1[C@H](c1ccccc1F)N2 ZINC000004983914 201631652 /nfs/dbraw/zinc/63/16/52/201631652.db2.gz WGBCTMBCHGBEBX-LRDNONRASA-N 0 0 337.394 4.747 10 10 EJCERN O=C1C=CC(=NNc2c(Cl)cc([N+](=O)[O-])c3ncccc32)C=C1 ZINC000020493853 212140341 /nfs/dbraw/zinc/14/03/41/212140341.db2.gz HEAFNDJCQNZGHI-VHEBQXMUSA-N 0 0 328.715 4.917 10 10 EJCERN Oc1ccc(Cl)cc1CNc1ccc(Br)cc1F ZINC000019908030 212081420 /nfs/dbraw/zinc/08/14/20/212081420.db2.gz AXHNQPWEHXDOLS-UHFFFAOYSA-N 0 0 330.584 4.559 10 10 EJCERN CCCCOc1cc(N2CCCC2)c(OCCCC)cc1[N+](=O)[O-] ZINC000005139020 210398467 /nfs/dbraw/zinc/39/84/67/210398467.db2.gz UNMQMJVEAHOWNC-UHFFFAOYSA-N 0 0 336.432 4.553 10 10 EJCERN Fc1cc(Br)cc2c1N[C@@H](c1cccnc1)[C@@H]1CC=C[C@@H]21 ZINC000059267167 563947801 /nfs/dbraw/zinc/94/78/01/563947801.db2.gz AWUIRYGRUKHSCI-IOASZLSFSA-N 0 0 345.215 4.810 10 10 EJCERN C[C@@H](Nc1ccc(Br)cc1Cl)c1cc(O)ccc1O ZINC000037392255 213143621 /nfs/dbraw/zinc/14/36/21/213143621.db2.gz ZXRSHQDFTOJVOZ-MRVPVSSYSA-N 0 0 342.620 4.687 10 10 EJCERN Cc1ccnc(N[C@@H](c2ccsc2)c2ccc3cccnc3c2O)c1 ZINC000000713111 563362740 /nfs/dbraw/zinc/36/27/40/563362740.db2.gz MLVKEOSVLIGARN-SFHVURJKSA-N 0 0 347.443 4.907 10 10 EJCERN COC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cccc(Cl)c1)N2 ZINC000016293288 563808109 /nfs/dbraw/zinc/80/81/09/563808109.db2.gz PTFPSHNSPUVOBT-FRQCXROJSA-N 0 0 339.822 4.953 10 10 EJCERN Cc1[nH]c2ccccc2c1/C=C1\SC(=S)N(C2CCCC2)C1=O ZINC000040570658 213352366 /nfs/dbraw/zinc/35/23/66/213352366.db2.gz NJFHEOBAZCKPDD-YBEGLDIGSA-N 0 0 342.489 4.620 10 10 EJCERN CC(C)=CC(=O)N[C@@H](c1ccccc1)c1c(O)ccc2ccccc21 ZINC000040868758 202466935 /nfs/dbraw/zinc/46/69/35/202466935.db2.gz QUBCXXKUSHABHU-QFIPXVFZSA-N 0 0 331.415 4.717 10 10 EJCERN Cn1c(-c2ccc(Cl)cc2)csc1=Nc1ccc(F)cc1F ZINC000000164145 209458999 /nfs/dbraw/zinc/45/89/99/209458999.db2.gz BOQBQOLKFRXTKS-UHFFFAOYSA-O 0 0 337.802 4.915 10 10 EJCERN CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2ccccc2)o1 ZINC000027531527 212561907 /nfs/dbraw/zinc/56/19/07/212561907.db2.gz DHBHQWVCSSQXCP-RGEXLXHISA-N 0 0 328.371 4.753 10 10 EJCERN Cc1nn(-c2ccc(F)cc2)c(C)c1/N=N\c1cccc([N+](=O)[O-])c1 ZINC000017070445 211950156 /nfs/dbraw/zinc/95/01/56/211950156.db2.gz JHTTXBHKHDURSS-VXPUYCOJSA-N 0 0 339.330 4.952 10 10 EJCERN CN(C)c1ccc(/C=C\C(O)(c2ccccc2)c2ccccc2)cc1 ZINC000033401727 212935047 /nfs/dbraw/zinc/93/50/47/212935047.db2.gz ZEMDYXJLPSEKFS-ZCXUNETKSA-N 0 0 329.443 4.702 10 10 EJCERN O=C1/C(=C/C=C\c2ccccc2)SC(=S)N1C1CCCCC1 ZINC000033339641 212928678 /nfs/dbraw/zinc/92/86/78/212928678.db2.gz YIJPHEUESDDKAR-XCRWTIQCSA-N 0 0 329.490 4.777 10 10 EJCERN O=C1C=CC(=NNc2c3cccnc3c(Cl)cc2[N+](=O)[O-])C=C1 ZINC000020493855 212140187 /nfs/dbraw/zinc/14/01/87/212140187.db2.gz SCKNQMCTLOZAOW-VHEBQXMUSA-N 0 0 328.715 4.917 10 10 EJCERN Cc1ccc([C@H]2N=C(c3ccccc3)C[C@H](c3ccccc3O)N2)s1 ZINC000080324859 217298123 /nfs/dbraw/zinc/29/81/23/217298123.db2.gz UXUFOVMHGYXRJE-NQIIRXRSSA-N 0 0 348.471 4.985 10 10 EJCERN COC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1cccc(Cl)c1)N2 ZINC000001127774 563375618 /nfs/dbraw/zinc/37/56/18/563375618.db2.gz PTFPSHNSPUVOBT-FCEWJHQRSA-N 0 0 339.822 4.953 10 10 EJCERN Oc1c([C@H](Nc2cccnc2)c2cccs2)ccc2cccnc21 ZINC000002881096 563460740 /nfs/dbraw/zinc/46/07/40/563460740.db2.gz YXIFQESPJHWOSI-SFHVURJKSA-N 0 0 333.416 4.598 10 10 EJCERN CCCCOc1cc(N2CCOCC2)c(OCCCC)cc1N=N ZINC000004520898 563504232 /nfs/dbraw/zinc/50/42/32/563504232.db2.gz APPOWEWCLQTATB-UHFFFAOYSA-N 0 0 335.448 4.543 10 10 EJCERN CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccccc1C(F)(F)F ZINC000100147641 219092800 /nfs/dbraw/zinc/09/28/00/219092800.db2.gz RYUIPRKBBJNVFL-PTNGSMBKSA-N 0 0 330.309 4.512 10 10 EJCERN CC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccccc1[N+](=O)[O-])N2 ZINC000004309782 210166183 /nfs/dbraw/zinc/16/61/83/210166183.db2.gz LBEMODQQJGACLE-AUSJPIAWSA-N 0 0 334.375 4.624 10 10 EJCERN CCCC[C@H]1SC(=S)N(c2ccc(Cl)c(Cl)c2)C1=O ZINC000003615960 210067887 /nfs/dbraw/zinc/06/78/87/210067887.db2.gz MWVSWFYBSIHDNR-LLVKDONJSA-N 0 0 334.293 4.917 10 10 EJCERN CCCCCN1C(=O)/C(=C/c2c[nH]c3ccccc23)SC1=S ZINC000040570551 213352637 /nfs/dbraw/zinc/35/26/37/213352637.db2.gz BXRZHRPIDSXOCR-GDNBJRDFSA-N 0 0 330.478 4.559 10 10 EJCERN CCCCCCN1C(=O)/C(=C/c2c[nH]c3ccccc23)SC1=S ZINC000040570552 213352234 /nfs/dbraw/zinc/35/22/34/213352234.db2.gz ZEUSSZKDGUFXCS-WJDWOHSUSA-N 0 0 344.505 4.949 10 10 EJCERN C[C@H](Nc1ccc(Br)cc1Cl)c1cc(O)ccc1O ZINC000037392254 213143814 /nfs/dbraw/zinc/14/38/14/213143814.db2.gz ZXRSHQDFTOJVOZ-QMMMGPOBSA-N 0 0 342.620 4.687 10 10 EJCERN Nc1ccc(Oc2nc(Cl)nc3c(-c4ccccc4)c[nH]c32)cc1 ZINC000073735874 202366586 /nfs/dbraw/zinc/36/65/86/202366586.db2.gz GJHDHCMJRWZGIU-UHFFFAOYSA-N 0 0 336.782 4.653 10 10 EJCERN Oc1ccc(Cl)cc1CNc1cc(Br)ccc1F ZINC000036751123 213115666 /nfs/dbraw/zinc/11/56/66/213115666.db2.gz JQEVQBXNUSKHIT-UHFFFAOYSA-N 0 0 330.584 4.559 10 10 EJCERN CC[C@@H](Nc1ccc(F)c(F)c1)c1cc(Br)ccc1O ZINC000019918271 212084058 /nfs/dbraw/zinc/08/40/58/212084058.db2.gz BPMKMIUWUPRHJW-CQSZACIVSA-N 0 0 342.183 4.996 10 10 EJCERN CC(C)c1ccc(C=C2SC(Nc3cccc(O)c3)=NC2=O)cc1 ZINC000005522841 210482171 /nfs/dbraw/zinc/48/21/71/210482171.db2.gz MNLWWRFNFUIRRG-YVLHZVERSA-N 0 0 338.432 4.598 10 10 EJCERN CN(C)c1ccc(/C=C/c2ccccc2I)cc1 ZINC000038298255 213207674 /nfs/dbraw/zinc/20/76/74/213207674.db2.gz TWQVYDJRJAQSME-JXMROGBWSA-N 0 0 349.215 4.528 10 10 EJCERN Cc1ccc([C@@H]2N=C(c3ccccc3)C[C@@H](c3ccccc3O)N2)s1 ZINC000080324851 217298039 /nfs/dbraw/zinc/29/80/39/217298039.db2.gz UXUFOVMHGYXRJE-GHTZIAJQSA-N 0 0 348.471 4.985 10 10 EJCERN CC1CCC(CC[NH2+]Cc2cc(Br)cc(F)c2[O-])CC1 ZINC000715816602 563924788 /nfs/dbraw/zinc/92/47/88/563924788.db2.gz CHPWVLLBNXIBPZ-UHFFFAOYSA-N 0 0 344.268 4.600 10 10 EJCERN COc1cc([N+](=O)[O-])cc2c1N[C@@H](c1ccccc1F)[C@H]1CC=C[C@@H]21 ZINC000005738370 564024753 /nfs/dbraw/zinc/02/47/53/564024753.db2.gz FYRNGNXEXDIYMC-FHSNZYRGSA-N 0 0 340.354 4.569 10 10 EJCERN Cc1ccccc1N1C=NC(=O)[C@@H]1N=Nc1cccc2ccccc21 ZINC000103591972 219315426 /nfs/dbraw/zinc/31/54/26/219315426.db2.gz URVJRCFGPTWVMX-VCGVYRDQSA-N 0 0 328.375 4.633 10 10 EJCERN Cc1cc2c(n1-c1cc(Br)ccc1Cl)CCC[C@@H]2O ZINC000103984626 219336369 /nfs/dbraw/zinc/33/63/69/219336369.db2.gz VOVLTHDKSPYYJR-HNNXBMFYSA-N 0 0 340.648 4.571 10 10 EJCERN Cc1ccc(-c2csc3ncnc(Nc4ccc(N)cc4)c23)cc1 ZINC000020321370 202038238 /nfs/dbraw/zinc/03/82/38/202038238.db2.gz LIJJHKAIMHIFTR-UHFFFAOYSA-N 0 0 332.432 4.993 10 10 EJCERN O=C1N=C(Nc2ccc(F)c(Cl)c2)SC1=CC=Cc1ccco1 ZINC000027230224 202153107 /nfs/dbraw/zinc/15/31/07/202153107.db2.gz SZDGITSOLDUCPF-GSPDUGTFSA-N 0 0 348.786 4.711 10 10 EJCERN Brc1cccc2c1N[C@@H](c1ccncc1)[C@H]1CC=C[C@@H]21 ZINC000059267155 214614841 /nfs/dbraw/zinc/61/48/41/214614841.db2.gz IFRQHBFWQRFPTC-WWGRRREGSA-N 0 0 327.225 4.671 10 10 EJCERN CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(Cl)c(Cl)c1 ZINC000100147872 219092686 /nfs/dbraw/zinc/09/26/86/219092686.db2.gz LVDSNYRVBVSVDI-ZROIWOOFSA-N 0 0 331.202 4.800 10 10 EJCERN Cc1cc2c(n1-c1ccc(Br)cc1Cl)CCCC2=O ZINC000103970949 219333773 /nfs/dbraw/zinc/33/37/73/219333773.db2.gz UGSSJHYSJAUMMI-UHFFFAOYSA-N 0 0 338.632 4.721 10 10 EJCERN Fc1cc(Br)cc2c1N[C@@H](c1cccnc1)[C@H]1CC=C[C@@H]21 ZINC000059267168 563947843 /nfs/dbraw/zinc/94/78/43/563947843.db2.gz AWUIRYGRUKHSCI-WWGRRREGSA-N 0 0 345.215 4.810 10 10 EJCERN C[C@@H](Nc1cc(Br)ccc1Cl)c1ccc(O)cc1O ZINC000061690807 214670632 /nfs/dbraw/zinc/67/06/32/214670632.db2.gz PABKWKLAYOYYNY-MRVPVSSYSA-N 0 0 342.620 4.687 10 10 EJCERN COC(=O)c1ccc([C@@H]2Nc3c(Cl)cccc3[C@H]3C=CC[C@@H]32)cc1 ZINC000004320902 210169926 /nfs/dbraw/zinc/16/99/26/210169926.db2.gz OIOVQSHPKRBUIM-MPGHIAIKSA-N 0 0 339.822 4.953 10 10 EJCERN Cc1c2nc(NCc3ccc(N(C)C)cc3)sc2c(C)c(O)c1C ZINC000039127706 213231464 /nfs/dbraw/zinc/23/14/64/213231464.db2.gz FVAHKTQNLXSTPW-UHFFFAOYSA-N 0 0 341.480 4.605 10 10 EJCERN COc1ccc2ccccc2c1/C=C1/C=C(c2ccccc2)OC1=O ZINC000000051556 209390251 /nfs/dbraw/zinc/39/02/51/209390251.db2.gz SJQFELTVNXCUDT-LGMDPLHJSA-N 0 0 328.367 4.830 10 10 EJCERN Oc1ccc2ccccc2c1CNc1ccccc1Br ZINC000019922592 212084472 /nfs/dbraw/zinc/08/44/72/212084472.db2.gz GOSPBDONEGQEAX-UHFFFAOYSA-N 0 0 328.209 4.920 10 10 EJCERN CC[C@H](Nc1ccc(F)c(F)c1)c1cc(Br)ccc1O ZINC000019918273 212083427 /nfs/dbraw/zinc/08/34/27/212083427.db2.gz BPMKMIUWUPRHJW-AWEZNQCLSA-N 0 0 342.183 4.996 10 10 EJCERN Oc1c([C@H](Nc2cccnc2)c2ccsc2)ccc2cccnc21 ZINC000001066220 563372521 /nfs/dbraw/zinc/37/25/21/563372521.db2.gz KSWFNFIKRRTNCX-QGZVFWFLSA-N 0 0 333.416 4.598 10 10 EJCERN Oc1c([C@@H](Nc2cccnc2)c2ccsc2)ccc2cccnc21 ZINC000001066225 563372610 /nfs/dbraw/zinc/37/26/10/563372610.db2.gz KSWFNFIKRRTNCX-KRWDZBQOSA-N 0 0 333.416 4.598 10 10 EJCERN COC(=O)c1ccc(C)c2c1[C@H]1C=CC[C@@H]1[C@H](c1ccccc1F)N2 ZINC000004983912 563517331 /nfs/dbraw/zinc/51/73/31/563517331.db2.gz WGBCTMBCHGBEBX-PJSUUKDQSA-N 0 0 337.394 4.747 10 10 EJCERN Fc1cc(Br)cc2c1N[C@@H](c1cccnc1)[C@H]1CC=C[C@H]21 ZINC000004004316 210098455 /nfs/dbraw/zinc/09/84/55/210098455.db2.gz AWUIRYGRUKHSCI-XEZPLFJOSA-N 0 0 345.215 4.810 10 10 EJCERN Cc1cc2c(n1-c1cc(Br)ccc1Cl)CCCC2=O ZINC000103974067 219335247 /nfs/dbraw/zinc/33/52/47/219335247.db2.gz WJADHYZFTUSVRB-UHFFFAOYSA-N 0 0 338.632 4.721 10 10 EJCERN Nc1ccc(CCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1 ZINC000038051649 202390323 /nfs/dbraw/zinc/39/03/23/202390323.db2.gz IEEIQMDCFQDNTL-UHFFFAOYSA-N 0 0 343.641 4.800 10 10 EJCERN CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(N)cc1Cl ZINC000021987263 212268410 /nfs/dbraw/zinc/26/84/10/212268410.db2.gz HLRQMXNTGISGDT-UHFFFAOYSA-N 0 0 342.823 4.599 10 10 EJCERN CC1=CC(=NNc2ccc(Cl)cc2)C=C(CN2CCOCC2)C1=O ZINC000254507382 244045097 /nfs/dbraw/zinc/04/50/97/244045097.db2.gz NUQHIMKPLURKFY-UHFFFAOYSA-N 0 0 345.830 4.602 10 10 EJCERN Cc1ccc([C@H]2N=C(c3ccccc3)C[C@@H](c3ccccc3O)N2)s1 ZINC000080324847 217298362 /nfs/dbraw/zinc/29/83/62/217298362.db2.gz UXUFOVMHGYXRJE-RXVVDRJESA-N 0 0 348.471 4.985 10 10 EJCERN CCOC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1cccc(OC)c1)N2 ZINC000014550177 211745199 /nfs/dbraw/zinc/74/51/99/211745199.db2.gz LKBRYPXSJXQDIM-UEXGIBASSA-N 0 0 349.430 4.698 10 10 EJCERN CN(C)c1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccccc2)cc1 ZINC000000183481 135646450 /nfs/dbraw/zinc/64/64/50/135646450.db2.gz VKAHTWUDJSGNBW-NRFANRHFSA-N 0 0 343.430 4.524 10 10 EJCERN CC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccccc1[N+](=O)[O-])N2 ZINC000004309784 210166363 /nfs/dbraw/zinc/16/63/63/210166363.db2.gz LBEMODQQJGACLE-BXTJHSDWSA-N 0 0 334.375 4.624 10 10 EJCERN CCN1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3)o2)SC1=S ZINC000002915418 209940106 /nfs/dbraw/zinc/94/01/06/209940106.db2.gz SBDOAUWESPXGGY-ZROIWOOFSA-N 0 0 349.864 4.821 10 10 EJCERN Cc1ccccc1N1C=NC(=O)[C@H]1N=Nc1cccc2ccccc21 ZINC000103591975 219315441 /nfs/dbraw/zinc/31/54/41/219315441.db2.gz URVJRCFGPTWVMX-CWJYSFMFSA-N 0 0 328.375 4.633 10 10 EJCERN CCCCCN1C(=O)/C(=C/c2c(C)[nH]c3ccccc23)SC1=S ZINC000040570610 213352775 /nfs/dbraw/zinc/35/27/75/213352775.db2.gz LKQSLOMEFLYZDY-WJDWOHSUSA-N 0 0 344.505 4.868 10 10 EJCERN Nc1ccc(CCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)cc1 ZINC000038051669 213198690 /nfs/dbraw/zinc/19/86/90/213198690.db2.gz WTHCXAIMFOHLNF-UHFFFAOYSA-N 0 0 343.641 4.800 10 10 EJCERN Cc1ccc2ccc([C@H](Nc3ccccc3)c3cccnc3)c(O)c2n1 ZINC000045930501 201104719 /nfs/dbraw/zinc/10/47/19/201104719.db2.gz XJVBVOPGDOLESL-HXUWFJFHSA-N 0 0 341.414 4.845 10 10 EJCERN Cc1cc(C=O)c(C)n1-c1c(Cl)cc(Br)cc1Cl ZINC000020505938 212141124 /nfs/dbraw/zinc/14/11/24/212141124.db2.gz XJRVZFVFKVLTKO-UHFFFAOYSA-N 0 0 347.039 4.976 10 10 EJCERN Cc1ccccc1N=Nc1ccc(NC(=O)c2ccnn2C)c(C)c1 ZINC000254429865 244043351 /nfs/dbraw/zinc/04/33/51/244043351.db2.gz LKTNEXPODAWWFM-UHFFFAOYSA-N 0 0 333.395 4.705 10 10 EJCERN Nc1ccc(Nc2ncnc3scc(-c4ccc(F)cc4)c32)cc1 ZINC000020321147 212118777 /nfs/dbraw/zinc/11/87/77/212118777.db2.gz AQLLNTPKCWVANW-UHFFFAOYSA-N 0 0 336.395 4.823 10 10 EJCERN O=C1N=C(Nc2ccc(O)cc2)SC1=Cc1cccc2ccccc12 ZINC000005595571 210498546 /nfs/dbraw/zinc/49/85/46/210498546.db2.gz OMNCCWGHJNDLSQ-PDGQHHTCSA-N 0 0 346.411 4.628 10 10 EJCERN CCOC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccccc1F)N2 ZINC000005061250 563520524 /nfs/dbraw/zinc/52/05/24/563520524.db2.gz JUYCHQWVDSKDAZ-AUSJPIAWSA-N 0 0 337.394 4.829 10 10 EJCERN Nc1nc(-c2cccs2)c(/N=N/c2ccc([N+](=O)[O-])cc2)s1 ZINC000106106821 563983881 /nfs/dbraw/zinc/98/38/81/563983881.db2.gz OUICIYNGRJTYBD-WUKNDPDISA-N 0 0 331.382 4.777 10 10 EJCERN