smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cccc([C@@H]2CC(c3ccc(CC)cc3)=N[C@H](c3ccccc3OC)N2)c1O ZINC000021146756 521416870 /nfs/dbraw/zinc/41/68/70/521416870.db2.gz GHEUYKVKNZUNSS-HOFKKMOUSA-N 0 0 430.548 5.584 10 10 IKCERN CCOc1cccc([C@@H]2CC(c3ccc(CC)cc3)=N[C@@H](c3ccccc3OC)N2)c1O ZINC000021146752 521417088 /nfs/dbraw/zinc/41/70/88/521417088.db2.gz GHEUYKVKNZUNSS-WNCULLNHSA-N 0 0 430.548 5.584 10 10 IKCERN CCOC(=O)c1cccc(-n2c(C)cc(/C=C3\C(=O)N(c4ccccc4)N=C3C)c2C)c1 ZINC000034106555 521535101 /nfs/dbraw/zinc/53/51/01/521535101.db2.gz NPAFLOKDLZQKPK-JLPGSUDCSA-N 0 0 427.504 5.077 10 10 IKCERN O=C1c2ccccc2C(=O)c2c3nc(-c4ccccc4)cc(N4CCCC4)c3cc(Cl)c21 ZINC000020530280 527131342 /nfs/dbraw/zinc/13/13/42/527131342.db2.gz OLLOKXUUFAWPTR-UHFFFAOYSA-N 0 0 438.914 5.931 10 10 IKCERN O=C(c1ccccc1)c1cc(Cl)cc2c1N[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CC=C[C@H]21 ZINC000034902578 555929499 /nfs/dbraw/zinc/92/94/99/555929499.db2.gz MRESIZYIMNGHKT-JTAQYXEDSA-N 0 0 430.891 6.306 10 10 IKCERN COc1cc([C@H]2Nc3ccc([N+](=O)[O-])cc3[C@H]3C=CC[C@H]32)cc(Br)c1OC ZINC000016448870 556608916 /nfs/dbraw/zinc/60/89/16/556608916.db2.gz QHCYDFLRIGCOKI-IQUTYRLHSA-N 0 0 431.286 5.201 10 10 IKCERN Cc1ccccc1NC(=O)C1=Cc2ccccc2C(=NNc2ccc([N+](=O)[O-])cc2C)C1=O ZINC000038611038 556614987 /nfs/dbraw/zinc/61/49/87/556614987.db2.gz KDLDNQQRGJAGIS-BYYHNAKLSA-N 0 0 440.459 6.738 10 10 IKCERN COc1cc(C(=O)n2nc(C)c(/N=N/c3ccc(Cl)cc3)c2C)cc(OC)c1OC ZINC000012339654 522175052 /nfs/dbraw/zinc/17/50/52/522175052.db2.gz AUJAQLJOGYMGIE-WCWDXBQESA-N 0 0 428.876 5.283 10 10 IKCERN COC(=O)C1=C(C)N(CCC2=CCCCC2)C(=O)/C1=C/c1ccc(Br)cc1 ZINC000035316143 522865495 /nfs/dbraw/zinc/86/54/95/522865495.db2.gz LFEXRGIQCHTETF-XMHGGMMESA-N 0 0 430.342 5.012 10 10 IKCERN COc1ccc(/C=C2\SC(=S)N(C(C)C)C2=O)cc1COc1cc(C)cc(C)c1 ZINC000035677714 523427921 /nfs/dbraw/zinc/42/79/21/523427921.db2.gz ILNUVSHDQCRMHT-MTJSOVHGSA-N 0 0 427.591 5.501 10 10 IKCERN CCCN1CCCc2cc(CN(CCCOC)C(=O)Nc3ccc(OCC)cc3)ccc21 ZINC000008814234 534915513 /nfs/dbraw/zinc/91/55/13/534915513.db2.gz AYODAIDLKPQSLU-UHFFFAOYSA-N 0 0 439.600 5.319 10 10 IKCERN O=C1/C(=C2/SC(=S)N(c3ccccc3)C2=O)c2ccccc2N1Cc1ccccc1F ZINC000033305125 526943208 /nfs/dbraw/zinc/94/32/08/526943208.db2.gz OBTZEEPBLQLXMF-QZQOTICOSA-N 0 0 446.528 5.149 10 10 IKCERN COc1ccc([C@H](Nc2ccccn2)c2ccc3cccnc3c2O)cc1Br ZINC000002742930 555807648 /nfs/dbraw/zinc/80/76/48/555807648.db2.gz BOCKEIWBRVBKDM-FQEVSTJZSA-N 0 0 436.309 5.308 10 10 IKCERN CN(C)c1ccc(CN(Cc2ccccn2)C(=S)Nc2ccccc2C(F)(F)F)cc1 ZINC000006287318 556083893 /nfs/dbraw/zinc/08/38/93/556083893.db2.gz RQDMBNZNYOQVHO-UHFFFAOYSA-N 0 0 444.526 5.566 10 10 IKCERN CCOc1cc(/C=C2/C=C(c3ccc(OC)cc3)OC2=O)cc(Br)c1OCC ZINC000020175618 556995188 /nfs/dbraw/zinc/99/51/88/556995188.db2.gz KGEKCQORLFARIK-YBEGLDIGSA-N 0 0 445.309 5.236 10 10 IKCERN O=C(c1ccccc1)c1cc(Cl)cc2c1N[C@@H](c1cccc([N+](=O)[O-])c1)[C@@H]1CC=C[C@H]21 ZINC000033793381 557367343 /nfs/dbraw/zinc/36/73/43/557367343.db2.gz ZECGSTGJDMTRMU-MZKRTTBSSA-N 0 0 430.891 6.306 10 10 IKCERN O=C1N=C(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2O)/C(=C/c2ccc(O)cc2)S1 ZINC000040918856 563111930 /nfs/dbraw/zinc/11/19/30/563111930.db2.gz NDQCNXAXHBYEQX-VLDJDNEVSA-N 0 0 441.512 5.555 10 10 IKCERN O=C1N=C(N2N=C(c3ccccc3)C[C@H]2c2ccccc2O)/C(=C/c2ccc(O)cc2)S1 ZINC000040918855 563111940 /nfs/dbraw/zinc/11/19/40/563111940.db2.gz NDQCNXAXHBYEQX-KUOTXRDYSA-N 0 0 441.512 5.555 10 10 IKCERN CC(=C\c1ccccc1)/C=C1/SC(=S)N(NC(=O)c2ccc(Cl)cc2Cl)C1=O ZINC000026779822 568916738 /nfs/dbraw/zinc/91/67/38/568916738.db2.gz NBXBQJVEQUIJJQ-GRALHKOYSA-N 0 0 449.384 5.486 10 10 IKCERN CN(C)c1ccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3o2)cc1 ZINC000002474119 569404373 /nfs/dbraw/zinc/40/43/73/569404373.db2.gz YMLQTLBLGNJOMU-UHFFFAOYSA-N 0 0 436.855 5.375 10 10 IKCERN COc1ccc(OC)c(/C=C2/SC(=S)N(c3ccc(Oc4ccccc4)cc3)C2=O)c1 ZINC000035677775 524801308 /nfs/dbraw/zinc/80/13/08/524801308.db2.gz IKBDVALKASCZIR-PXLXIMEGSA-N 0 0 449.553 5.902 10 10 IKCERN COc1ccc2c(c1)S[C@H](c1cc3c(cc1Cl)OCO3)CCN2Cc1cc[nH]n1 ZINC000012150861 525569266 /nfs/dbraw/zinc/56/92/66/525569266.db2.gz WROMWSCALBXHKE-FQEVSTJZSA-N 0 0 429.929 5.044 10 10 IKCERN COc1ccc2c(c1)S[C@H](c1cccc(F)c1)CCN2Cc1nc2ccccc2n1C ZINC000012184473 525571674 /nfs/dbraw/zinc/57/16/74/525571674.db2.gz GCXQPJYIHUZZPO-QHCPKHFHSA-N 0 0 433.552 5.965 10 10 IKCERN O=C(Nc1ccc(/N=N/c2ccccc2)cc1)c1cccc(I)c1 ZINC000012574832 527153823 /nfs/dbraw/zinc/15/38/23/527153823.db2.gz FYGPEUQIQKUZQD-GHVJWSGMSA-N 0 0 427.245 5.959 10 10 IKCERN COc1ccc2c(c1)S[C@H](c1cccc(F)c1)CCN2Cc1cccc(OC)c1O ZINC000015003217 556480916 /nfs/dbraw/zinc/48/09/16/556480916.db2.gz ZQSJAETTWVUEIQ-QFIPXVFZSA-N 0 0 425.525 5.792 10 10 IKCERN CC(C)(C)c1cc(C2=NN(c3ccccc3)[C@@H](c3ccccc3)C2)cc(C(C)(C)C)c1O ZINC000005950610 562945501 /nfs/dbraw/zinc/94/55/01/562945501.db2.gz LKDYAQMZOYWDGD-AREMUKBSSA-N 0 0 426.604 7.343 10 10 IKCERN CCN(CC)S(=O)(=O)c1ccc(NN=C2C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)cc1 ZINC000012403409 520790546 /nfs/dbraw/zinc/79/05/46/520790546.db2.gz OVISZHCUYKLVFP-OCEACIFDSA-N 0 0 445.629 6.433 10 10 IKCERN CCN(CC)c1cc(-c2ccccc2)nc2c1cc(Cl)c1c2C(=O)c2ccccc2C1=O ZINC000020608641 520876441 /nfs/dbraw/zinc/87/64/41/520876441.db2.gz MXZMSQJGYKTVEU-UHFFFAOYSA-N 0 0 440.930 6.177 10 10 IKCERN COCc1ccc(CN2CC[C@@H](c3ccc4c(c3)OCO4)Sc3cc(OC)ccc32)o1 ZINC000014985431 522976456 /nfs/dbraw/zinc/97/64/56/522976456.db2.gz AVOXLWQXPBNEQJ-QHCPKHFHSA-N 0 0 439.533 5.407 10 10 IKCERN COc1ccc2c(c1)S[C@H](c1cc3c(cc1Cl)OCO3)CCN2Cc1ccco1 ZINC000012243201 525569227 /nfs/dbraw/zinc/56/92/27/525569227.db2.gz YKGMWVAPKSZTFZ-NRFANRHFSA-N 0 0 429.925 5.914 10 10 IKCERN O=C1N=C(Nc2ccc(O)cc2)SC1=Cc1ccc(OCc2ccc(Cl)cc2)cc1 ZINC000035645297 527044938 /nfs/dbraw/zinc/04/49/38/527044938.db2.gz RTEVGFMQBZEBSQ-FYJGNVAPSA-N 0 0 436.920 5.707 10 10 IKCERN O=C(c1cccc2c1N[C@@H](c1ccc(Cl)cc1Cl)[C@@H]1CC=C[C@H]21)N1CCOCC1 ZINC000001154435 555658174 /nfs/dbraw/zinc/65/81/74/555658174.db2.gz MZXBRFVCLOJESL-GCKMJXCFSA-N 0 0 429.347 5.292 10 10 IKCERN COc1ccc([C@@H](Nc2ccccn2)c2ccc3cccnc3c2O)cc1Br ZINC000002742931 555807659 /nfs/dbraw/zinc/80/76/59/555807659.db2.gz BOCKEIWBRVBKDM-HXUWFJFHSA-N 0 0 436.309 5.308 10 10 IKCERN O=C1/C(=C/c2ccccc2C(F)(F)F)SC(=S)N1c1cccc(C(F)(F)F)c1 ZINC000002999429 555877265 /nfs/dbraw/zinc/87/72/65/555877265.db2.gz GQEZVBOTKLEBPM-ZSOIEALJSA-N 0 0 433.398 6.130 10 10 IKCERN O=C1c2c(c(Cl)c(Cl)c(Cl)c2Cl)C(=O)C1c1cc2ccccc2oc1=O ZINC000198694261 569261500 /nfs/dbraw/zinc/26/15/00/569261500.db2.gz POFKWCCHUBAWAC-UHFFFAOYSA-N 0 0 428.054 5.569 10 10 IKCERN CCCOc1ccc(/C=C2/C(=O)N(c3ccccc3)C(C)=C2C(=O)OCC)cc1OCC ZINC000033651096 520320615 /nfs/dbraw/zinc/32/06/15/520320615.db2.gz GJZYEXFYSOLXNR-LTGZKZEYSA-N 0 0 435.520 5.141 10 10 IKCERN O=[N+]([O-])c1cccc2c1N[C@H](c1ccc(OCc3ccc(Cl)cc3)cc1)[C@H]1CC=C[C@@H]21 ZINC000020493851 527396095 /nfs/dbraw/zinc/39/60/95/527396095.db2.gz UPFVOOAXTZUYRN-ZFGGDYGUSA-N 0 0 432.907 6.654 10 10 IKCERN O=C(c1ccccc1)c1cc(Cl)cc2c1N[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CC=C[C@H]21 ZINC000034902580 555929512 /nfs/dbraw/zinc/92/95/12/555929512.db2.gz MRESIZYIMNGHKT-MZKRTTBSSA-N 0 0 430.891 6.306 10 10 IKCERN COc1ccc2c(c1)S[C@H](c1ccccc1OC)CCN2Cc1ccc2c(c1)OCO2 ZINC000011911083 556375260 /nfs/dbraw/zinc/37/52/60/556375260.db2.gz CXYRPOQWDGSEFO-DEOSSOPVSA-N 0 0 435.545 5.676 10 10 IKCERN Cc1ccc2ccc([C@H](Nc3ccccn3)c3ccccc3OCc3ccccc3)c(O)c2n1 ZINC000015015619 556484736 /nfs/dbraw/zinc/48/47/36/556484736.db2.gz XLPMMRWQEFTRGV-MUUNZHRXSA-N 0 0 447.538 6.424 10 10 IKCERN Cc1ccc2ccc([C@@H](Nc3ccccn3)c3ccccc3OCc3ccccc3)c(O)c2n1 ZINC000015015618 556484894 /nfs/dbraw/zinc/48/48/94/556484894.db2.gz XLPMMRWQEFTRGV-NDEPHWFRSA-N 0 0 447.538 6.424 10 10 IKCERN COc1cc([C@H]2Nc3ccc([N+](=O)[O-])cc3[C@H]3C=CC[C@@H]32)cc(Br)c1OC ZINC000032192959 556537188 /nfs/dbraw/zinc/53/71/88/556537188.db2.gz QHCYDFLRIGCOKI-CKFHNAJUSA-N 0 0 431.286 5.201 10 10 IKCERN COc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccc(OCc3ccc(C)cc3)cc1)[C@H]1CC=C[C@@H]21 ZINC000020367359 557012183 /nfs/dbraw/zinc/01/21/83/557012183.db2.gz MNMRDHYUXWCWFH-MVERNJQCSA-N 0 0 442.515 6.317 10 10 IKCERN COc1cccc(C(=O)N[C@H](/C=C\c2ccccc2)c2cc(Cl)c3cccnc3c2O)c1 ZINC000033420109 563084489 /nfs/dbraw/zinc/08/44/89/563084489.db2.gz MIDIVLDQHNVZLB-WHIOSMTNSA-N 0 0 444.918 5.787 10 10 IKCERN CCOc1cccc([C@H]2CC(c3ccc(CC)cc3)=N[C@@H](c3ccccc3OC)N2)c1O ZINC000021146754 521425436 /nfs/dbraw/zinc/42/54/36/521425436.db2.gz GHEUYKVKNZUNSS-YIXXDRMTSA-N 0 0 430.548 5.584 10 10 IKCERN CN(C)c1ccc(/C=C2\SC(=S)N(CNc3ccc(-c4ccccc4)cc3)C2=O)cc1 ZINC000020215627 522131678 /nfs/dbraw/zinc/13/16/78/522131678.db2.gz YWSVCMSAGCARMP-KQWNVCNZSA-N 0 0 445.613 5.690 10 10 IKCERN Cc1cccc(NC(=O)CCCN2C(=O)/C(=C\C=C\c3ccccc3)SC2=S)c1C ZINC000033331087 524584962 /nfs/dbraw/zinc/58/49/62/524584962.db2.gz AHINJVLHHQCQTN-DGFPUVRJSA-N 0 0 436.602 5.480 10 10 IKCERN COc1ccc(O)c(CN2CC[C@H](c3cccc(F)c3)Sc3cc(OC)ccc32)c1 ZINC000011913705 524743872 /nfs/dbraw/zinc/74/38/72/524743872.db2.gz PPXIOOLRTVKUTE-HSZRJFAPSA-N 0 0 425.525 5.792 10 10 IKCERN Cc1ccc(NC(=O)CCCN2C(=O)/C(=C\C=C\c3ccccc3)SC2=S)c(C)c1 ZINC000033330721 525034867 /nfs/dbraw/zinc/03/48/67/525034867.db2.gz ONRQHYUWQONMEO-RWCNVDKMSA-N 0 0 436.602 5.480 10 10 IKCERN O=C(c1cccc2c1N[C@@H](c1ccc(Cl)cc1Cl)[C@H]1CC=C[C@H]21)N1CCOCC1 ZINC000010007339 556320549 /nfs/dbraw/zinc/32/05/49/556320549.db2.gz MZXBRFVCLOJESL-CKJXQJPGSA-N 0 0 429.347 5.292 10 10 IKCERN Cc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cc(Cl)ccc2O)cc1 ZINC000072332582 556750618 /nfs/dbraw/zinc/75/06/18/556750618.db2.gz LJDLCILDIXQLIR-NFBKMPQASA-N 0 0 425.315 6.250 10 10 IKCERN Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cc(Cl)ccc2O)cc1 ZINC000072332581 556750727 /nfs/dbraw/zinc/75/07/27/556750727.db2.gz LJDLCILDIXQLIR-NZQKXSOJSA-N 0 0 425.315 6.250 10 10 IKCERN O=C1N=C(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2O)/C(=C/c2ccccc2)S1 ZINC000040403045 563100950 /nfs/dbraw/zinc/10/09/50/563100950.db2.gz WYZMKHQPXLQFLD-FYYJVHHASA-N 0 0 425.513 5.850 10 10 IKCERN CCCCCCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(C[NH+](C)C)c1[O-] ZINC000048554212 569258443 /nfs/dbraw/zinc/25/84/43/569258443.db2.gz AWKNDBCXZMQKHH-UHFFFAOYSA-N 0 0 436.577 5.960 10 10 IKCERN Oc1cccc2c1Oc1cccc(c1)CCc1cc(O)c(O)c(c1)Oc1ccc(cc1)CC2 ZINC000004098631 291411777 /nfs/dbraw/zinc/41/17/77/291411777.db2.gz LLMFFOXSSQHNFR-UHFFFAOYSA-N 0 0 440.495 6.272 10 10 biogenic,in-vitro IKCERN CCOC(=O)c1nn(-c2cccc(Cl)c2)c(/N=N\c2ccc(N(C)C)cc2)c1OC ZINC000033895437 521601268 /nfs/dbraw/zinc/60/12/68/521601268.db2.gz UYGBPMKFNDFYFL-VHXPQNKSSA-N 0 0 427.892 5.192 10 10 IKCERN COc1ccc2c(c1)S[C@@H](c1cc3c(cc1Cl)OCO3)CCN2Cc1cc[nH]n1 ZINC000012150862 525569629 /nfs/dbraw/zinc/56/96/29/525569629.db2.gz WROMWSCALBXHKE-HXUWFJFHSA-N 0 0 429.929 5.044 10 10 IKCERN O=C(c1ccccc1)c1cc(Cl)cc2c1N[C@@H](c1cccc([N+](=O)[O-])c1)[C@H]1CC=C[C@H]21 ZINC000033793380 526797769 /nfs/dbraw/zinc/79/77/69/526797769.db2.gz ZECGSTGJDMTRMU-JTAQYXEDSA-N 0 0 430.891 6.306 10 10 IKCERN COc1ccc2c(c1)S[C@@H](c1cccc(F)c1)CCN2Cc1nc2ccccc2n1C ZINC000012184479 556402799 /nfs/dbraw/zinc/40/27/99/556402799.db2.gz GCXQPJYIHUZZPO-HSZRJFAPSA-N 0 0 433.552 5.965 10 10 IKCERN COc1ccc2c(c1)S[C@@H](c1ccc(F)cc1F)CCN2Cc1cccc(OC)c1O ZINC000015003776 556480812 /nfs/dbraw/zinc/48/08/12/556480812.db2.gz RPSMTNXGJKNFIH-JOCHJYFZSA-N 0 0 443.515 5.931 10 10 IKCERN COc1ccc2c(c1)S[C@H](c1ccc(F)cc1F)CCN2Cc1cccc(OC)c1O ZINC000015003773 556480901 /nfs/dbraw/zinc/48/09/01/556480901.db2.gz RPSMTNXGJKNFIH-QFIPXVFZSA-N 0 0 443.515 5.931 10 10 IKCERN Oc1ccc(Cl)cc1CN1CCOc2c(O)cc(-c3nc4ccccc4s3)cc2C1 ZINC000055343873 556740348 /nfs/dbraw/zinc/74/03/48/556740348.db2.gz DPOLELFOPSYSIV-UHFFFAOYSA-N 0 0 438.936 5.423 10 10 IKCERN CCOc1ccc(C2=C/C(=C/c3ccc(OCc4ccc(Cl)cc4)cc3)C(=O)O2)cc1 ZINC000020176385 556995219 /nfs/dbraw/zinc/99/52/19/556995219.db2.gz RSPDKFYKHBLHHH-QNGOZBTKSA-N 0 0 432.903 6.299 10 10 IKCERN Cc1ccc(C2=C/C(=C/c3ccc(OCc4ccccc4)c(Br)c3)C(=O)O2)cc1 ZINC000020366829 557011914 /nfs/dbraw/zinc/01/19/14/557011914.db2.gz QGCUXSKSFFLDIO-BKUYFWCQSA-N 0 0 447.328 6.318 10 10 IKCERN CC(C)(C)c1cc(C2=NN(c3ccccc3)[C@H](c3ccccc3)C2)cc(C(C)(C)C)c1O ZINC000005950609 562945558 /nfs/dbraw/zinc/94/55/58/562945558.db2.gz LKDYAQMZOYWDGD-SANMLTNESA-N 0 0 426.604 7.343 10 10 IKCERN O=C1/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)SC(=S)N1c1cccc(Cl)c1 ZINC000028645027 563060678 /nfs/dbraw/zinc/06/06/78/563060678.db2.gz BWJCGMLRNXTTJU-WQRHYEAKSA-N 0 0 432.353 6.659 10 10 IKCERN O=C1N=C(N2N=C(c3ccccc3)C[C@H]2c2ccccc2O)/C(=C/c2ccccc2)S1 ZINC000040403042 563100974 /nfs/dbraw/zinc/10/09/74/563100974.db2.gz WYZMKHQPXLQFLD-XUVWKZFSSA-N 0 0 425.513 5.850 10 10 IKCERN CN(C)c1ccc(-c2nc3cc(NCc4cc(Br)ccc4O)ccc3o2)cc1 ZINC000003013783 569435426 /nfs/dbraw/zinc/43/54/26/569435426.db2.gz FZXBRJISEITPAG-UHFFFAOYSA-N 0 0 438.325 5.641 10 10 IKCERN C(=Cc1ccccc1)c1nc(-c2ccccc2)c(-c2ccc3c(c2)sc2ccccc23)[nH]1 ZINC000020508771 518370684 /nfs/dbraw/zinc/37/06/84/518370684.db2.gz IKPOWDIDDFDRQX-OBGWFSINSA-N 0 0 428.560 8.282 10 10 IKCERN CCOc1ccc(-n2c(C)c(C(=O)NCc3ccc(F)cc3)cc2-c2ccccc2)cc1 ZINC000035829036 520831764 /nfs/dbraw/zinc/83/17/64/520831764.db2.gz YJLPSEXYYOTYTM-UHFFFAOYSA-N 0 0 428.507 5.921 10 10 IKCERN CCOc1cccc([C@H]2CC(c3ccc(CC)cc3)=N[C@H](c3ccccc3OC)N2)c1O ZINC000021146759 521425351 /nfs/dbraw/zinc/42/53/51/521425351.db2.gz GHEUYKVKNZUNSS-KCWPFWIISA-N 0 0 430.548 5.584 10 10 IKCERN COc1ccc(Br)cc1[C@H]1Nc2c(OC)cc([N+](=O)[O-])cc2[C@@H]2C=CC[C@@H]21 ZINC000020258486 523511623 /nfs/dbraw/zinc/51/16/23/523511623.db2.gz JEBCZXMFVXGEIS-TYILLQQXSA-N 0 0 431.286 5.201 10 10 IKCERN COc1ccc2c(c1)S[C@@H](c1cc3c(cc1Cl)OCO3)CCN2Cc1ccco1 ZINC000012243202 525569384 /nfs/dbraw/zinc/56/93/84/525569384.db2.gz YKGMWVAPKSZTFZ-OAQYLSRUSA-N 0 0 429.925 5.914 10 10 IKCERN COc1ccc2c(c1)S[C@@H](c1ccccc1OC)CCN2Cc1ccc2c(c1)OCO2 ZINC000011911084 525569724 /nfs/dbraw/zinc/56/97/24/525569724.db2.gz CXYRPOQWDGSEFO-XMMPIXPASA-N 0 0 435.545 5.676 10 10 IKCERN O=C1/C(=C\C=C\c2ccc([N+](=O)[O-])cc2)SC(=S)N1c1cccc(Br)c1 ZINC000034766218 526944398 /nfs/dbraw/zinc/94/43/98/526944398.db2.gz KKZDPWAMGQXWOF-WDEHBGAFSA-N 0 0 447.335 5.319 10 10 IKCERN COc1ccc2c(c1)S[C@@H](c1cccc(F)c1)CCN2Cc1cccc(OC)c1O ZINC000015003219 556480833 /nfs/dbraw/zinc/48/08/33/556480833.db2.gz ZQSJAETTWVUEIQ-JOCHJYFZSA-N 0 0 425.525 5.792 10 10 IKCERN COc1cc([C@H]2Nc3ccc([N+](=O)[O-])cc3[C@@H]3C=CC[C@@H]32)cc(Br)c1OC ZINC000059267059 556796631 /nfs/dbraw/zinc/79/66/31/556796631.db2.gz QHCYDFLRIGCOKI-BIENJYKASA-N 0 0 431.286 5.201 10 10 IKCERN