smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name OCCN(CCO)c1nc2c(nc(N(CCO)CCO)nc2N2CCCCC2)c(N2CCCCC2)n1 ZINC000000643046 551507130 /nfs/dbraw/zinc/50/71/30/551507130.db2.gz IZEKFCXSFNUWAM-UHFFFAOYSA-N 0 0 504.636 -0.018 50 0 fda KBAARN Cn1c2nc(Br)n(CCn3c(Br)nc4c3c(=O)[nH]c(=O)n4C)c2c(=O)[nH]c1=O ZINC000000677427 551522176 /nfs/dbraw/zinc/52/21/76/551522176.db2.gz RQMFYIYJEBFVFC-UHFFFAOYSA-N 0 0 516.110 -0.615 50 0 KBAARN O=CN1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)c2cc(S(=O)(=O)N4CCN(C=O)CC4)ccc2-3)CC1 ZINC000001471094 551680424 /nfs/dbraw/zinc/68/04/24/551680424.db2.gz FTXHFERMTIVKFU-UHFFFAOYSA-N 0 0 532.600 -0.177 50 0 KBAARN Cn1c2nc(Br)n(CCCn3c(Br)nc4c3c(=O)[nH]c(=O)n4C)c2c(=O)[nH]c1=O ZINC000001511355 551683476 /nfs/dbraw/zinc/68/34/76/551683476.db2.gz FDLWFASTMYKRSF-UHFFFAOYSA-N 0 0 530.137 -0.225 50 0 KBAARN Cn1c2nc(N3CCC(C(N)=O)CC3)n(CCSc3nnnn3-c3ccccc3)c2c(=O)n(C)c1=O ZINC000001898721 551729580 /nfs/dbraw/zinc/72/95/80/551729580.db2.gz CZRLCIDKUPDXAW-UHFFFAOYSA-N 0 0 510.584 -0.097 50 0 KBAARN O=S(=O)(c1ccc2c(c1)Cc1cc(S(=O)(=O)N(CCO)CCO)ccc1-2)N(CCO)CCO ZINC000002066996 551745543 /nfs/dbraw/zinc/74/55/43/551745543.db2.gz RRKVIWDARKUQNS-UHFFFAOYSA-N 0 0 500.595 -0.792 50 0 KBAARN Cn1c2nc(-c3nc4c([nH]3)n(C)c(=O)n(C)c4=O)n(CC(=O)c3ccccc3OC(F)F)c2c(=O)n(C)c1=O ZINC000002546721 552129131 /nfs/dbraw/zinc/12/91/31/552129131.db2.gz UKJRAEVQRKUZBX-UHFFFAOYSA-N 0 0 542.459 -0.141 50 0 KBAARN Cn1c2ccc(S(=O)(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)n(C)c(=O)n5C)CC3)cc2n(C)c1=O ZINC000002886827 552209573 /nfs/dbraw/zinc/20/95/73/552209573.db2.gz VQJQKKFRXYZUQK-UHFFFAOYSA-N 0 0 534.620 -0.237 50 0 KBAARN O=C(Nc1c[nH]c(=O)[nH]c1=O)c1ccc(N2C(=O)c3ccc(C(=O)NC4C=NC(=O)NC4=O)cc3C2=O)cc1 ZINC000002924913 552222554 /nfs/dbraw/zinc/22/25/54/552222554.db2.gz DMBKGOQZSZVXFK-UHFFFAOYSA-N 0 0 529.425 -0.255 50 0 KBAARN O=C1c2ccccc2C(=O)N1n1c(=O)c2cc3c(cc2c1=O)c(=O)n(N1C(=O)c2ccccc2C1=O)c3=O ZINC000002929288 552225663 /nfs/dbraw/zinc/22/56/63/552225663.db2.gz TVSRSOMOVHOFGF-UHFFFAOYSA-N 0 0 506.386 -0.223 50 0 KBAARN O=C1c2ccc(-c3ccc4c(c3)C(=O)N(c3c[nH]c(=O)[nH]c3=O)C4=O)cc2C(=O)N1c1c[nH]c(=O)[nH]c1=O ZINC000003037864 552271948 /nfs/dbraw/zinc/27/19/48/552271948.db2.gz MPFTUHNZJFZILO-UHFFFAOYSA-N 0 0 512.394 -0.292 50 0 KBAARN O=C(c1ccc2c(c1)C(=O)N(c1c[nH]c(=O)[nH]c1=O)C2=O)c1ccc2c(c1)C(=O)N(c1c[nH]c(=O)[nH]c1=O)C2=O ZINC000003037868 552272004 /nfs/dbraw/zinc/27/20/04/552272004.db2.gz MIKKMDSIGLQDDO-UHFFFAOYSA-N 0 0 540.404 -0.728 50 0 KBAARN O=C(Cn1ccc(=O)[nH]c1=O)OCc1nc(-c2ccccc2)oc1COC(=O)Cn1ccc(=O)[nH]c1=O ZINC000003090746 552286687 /nfs/dbraw/zinc/28/66/87/552286687.db2.gz BBNCKPMBOAMVQA-UHFFFAOYSA-N 0 0 509.431 -0.472 50 0 KBAARN O=C1c2ccc(-c3ccc4c(c3)C(=O)N(c3c[nH]c(=O)[nH]c3=O)C4=O)cc2C(=O)N1c1cc(=O)[nH]c(=O)[nH]1 ZINC000003142878 552295320 /nfs/dbraw/zinc/29/53/20/552295320.db2.gz IJMRTARAWPEZTH-UHFFFAOYSA-N 0 0 512.394 -0.292 50 0 KBAARN O=C1c2ccc(Oc3ccc4c(c3)C(=O)N(c3c[nH]c(=O)[nH]c3=O)C4=O)cc2C(=O)N1c1c[nH]c(=O)[nH]c1=O ZINC000003142884 552295339 /nfs/dbraw/zinc/29/53/39/552295339.db2.gz WGFHZYPEMGQMRU-UHFFFAOYSA-N 0 0 528.393 -0.167 50 0 KBAARN O=C(Nc1c[nH]c(=O)[nH]c1=O)c1cccc(N2C(=O)c3ccc(C(=O)NC4C=NC(=O)NC4=O)cc3C2=O)c1 ZINC000003143008 552295423 /nfs/dbraw/zinc/29/54/23/552295423.db2.gz REIZYGOELSGEIG-UHFFFAOYSA-N 0 0 529.425 -0.255 50 0 KBAARN Cn1c(N)c(C(=O)CSc2nc3ccccc3nc2SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c(=O)n(C)c1=O ZINC000003245216 552320494 /nfs/dbraw/zinc/32/04/94/552320494.db2.gz CVNBTGUNRZIDHM-UHFFFAOYSA-N 0 0 584.640 -0.461 50 0 KBAARN Cn1c(N)c(C(=O)COC(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2O)c(=O)n(C)c1=O ZINC000003346651 552365005 /nfs/dbraw/zinc/36/50/05/552365005.db2.gz ROIJYZKRNFBTMN-UHFFFAOYSA-N 0 0 502.505 -0.110 50 0 KBAARN Cn1c(N)c(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)c(=O)n(C)c1=O ZINC000003431745 552385656 /nfs/dbraw/zinc/38/56/56/552385656.db2.gz DQFMVNWEOGAFHC-UHFFFAOYSA-N 0 0 549.606 -0.283 50 0 KBAARN CS(=O)(=O)N1CCc2cc(S(=O)(=O)NCCNS(=O)(=O)c3ccc4c(c3)CCN4S(C)(=O)=O)ccc21 ZINC000003624909 552395385 /nfs/dbraw/zinc/39/53/85/552395385.db2.gz VPKYIGJONFYAET-UHFFFAOYSA-N 0 0 578.716 -0.412 50 0 KBAARN C[NH+](C)CCn1nnnc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1 ZINC000003830445 552418903 /nfs/dbraw/zinc/41/89/03/552418903.db2.gz QYQDKDWGWDOFFU-IUODEOHRSA-N 0 0 525.642 -0.653 50 0 world KBAARN COCC(=O)Nc1c(I)c(C(=O)NC[C@H](O)CO)c(I)c(C(=O)N(C)C[C@H](O)CO)c1I ZINC000003830957 552419462 /nfs/dbraw/zinc/41/94/62/552419462.db2.gz DGAIEPBNLOQYER-IUCAKERBSA-N 0 0 791.115 -0.407 50 0 fda KBAARN COCC(=O)Nc1c(I)c(C(=O)NC[C@H](O)CO)c(I)c(C(=O)N(C)C[C@@H](O)CO)c1I ZINC000003830958 552419452 /nfs/dbraw/zinc/41/94/52/552419452.db2.gz DGAIEPBNLOQYER-DTWKUNHWSA-N 0 0 791.115 -0.407 50 0 fda KBAARN COCC(=O)Nc1c(I)c(C(=O)NC[C@@H](O)CO)c(I)c(C(=O)N(C)C[C@H](O)CO)c1I ZINC000003830959 552419478 /nfs/dbraw/zinc/41/94/78/552419478.db2.gz DGAIEPBNLOQYER-BDAKNGLRSA-N 0 0 791.115 -0.407 50 0 fda KBAARN COCC(=O)Nc1c(I)c(C(=O)NC[C@@H](O)CO)c(I)c(C(=O)N(C)C[C@@H](O)CO)c1I ZINC000003830960 552419446 /nfs/dbraw/zinc/41/94/46/552419446.db2.gz DGAIEPBNLOQYER-RKDXNWHRSA-N 0 0 791.115 -0.407 50 0 fda KBAARN CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000003873091 552421153 /nfs/dbraw/zinc/42/11/53/552421153.db2.gz URLZCHNOLZSCCA-DNVJHFABSA-N 0 0 555.632 -0.163 50 0 in-vitro KBAARN CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000004017052 552428062 /nfs/dbraw/zinc/42/80/62/552428062.db2.gz SFEMUUMEPTYWHN-FDFHNCONSA-N 0 0 648.762 -0.282 50 0 KBAARN CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000004102171 552436974 /nfs/dbraw/zinc/43/69/74/552436974.db2.gz YFGBQHOOROIVKG-FKBYEOEOSA-N 0 0 573.672 -0.456 50 0 investigational KBAARN CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000004204379 552448845 /nfs/dbraw/zinc/44/88/45/552448845.db2.gz WOTQVEKSRLZRSX-HHZNOXSWSA-N 0 0 678.593 -0.831 50 0 in-vitro KBAARN CO[C@@H]1O[C@H](COC(C)=O)[C@@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000004204383 552448930 /nfs/dbraw/zinc/44/89/30/552448930.db2.gz NWTWYNIVYAQTJI-DVCSACCXSA-N 0 0 650.583 -0.748 50 0 KBAARN CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000004204384 552448883 /nfs/dbraw/zinc/44/88/83/552448883.db2.gz WOTQVEKSRLZRSX-AXXYRMHMSA-N 0 0 678.593 -0.831 50 0 in-vitro KBAARN CC(=O)OC[C@H]1O[C@@](COC(C)=O)(O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000004217476 552450058 /nfs/dbraw/zinc/45/00/58/552450058.db2.gz ZIJKGAXBCRWEOL-SAXBRCJISA-N 0 0 678.593 -0.829 50 0 in-man KBAARN CC(=O)OC[C@H]1OC=C[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000004284527 552456190 /nfs/dbraw/zinc/45/61/90/552456190.db2.gz RCDAESHZJBZWAW-AXHDHDPASA-N 0 0 560.505 -0.138 50 0 in-vitro KBAARN CN(C)S(=O)(=O)c1ccc(-c2cc3c(c4c2CC[N@H+](C)C4)=NC(=O)C=3NO[C@@H](CCO)C(=O)[O-])cc1 ZINC000004394349 552458818 /nfs/dbraw/zinc/45/88/18/552458818.db2.gz CFJRSKULEDUDKL-FQEVSTJZSA-N 0 0 516.576 -0.783 50 0 investigational KBAARN CSCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-] ZINC000004557089 552467213 /nfs/dbraw/zinc/46/72/13/552467213.db2.gz YFGBQHOOROIVKG-YPAWHYETSA-N 0 0 573.672 -0.456 50 0 KBAARN Cn1c2nc(N3CCCCC3)n(CCOCCn3c(N4CCCCC4)nc4c3c(=O)[nH]c(=O)n4C)c2c(=O)[nH]c1=O ZINC000005297010 552496803 /nfs/dbraw/zinc/49/68/03/552496803.db2.gz FSRGAHNODFYZFD-UHFFFAOYSA-N 0 0 568.639 -0.143 50 0 KBAARN O=C(CSc1nc(SCC(=O)N2CCOCC2)nc(SCC(=O)N2CCOCC2)n1)N1CCOCC1 ZINC000006073467 552521322 /nfs/dbraw/zinc/52/13/22/552521322.db2.gz IITFOGWHERFFDJ-UHFFFAOYSA-N 0 0 558.708 -0.276 50 0 KBAARN O=C(CCS(=O)(=O)CCN1CCCCC1)NCNC(=O)CCS(=O)(=O)CCN1CCCCC1 ZINC000006142586 552543917 /nfs/dbraw/zinc/54/39/17/552543917.db2.gz JJWLAMGGDNQRSW-UHFFFAOYSA-N 0 0 508.707 -0.242 50 0 KBAARN C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C(=O)OC)CO[C@@H]3[C@@H]2[C@]12CO[C@](O)(C(=O)OC)[C@H]2[C@](C)([C@]12O[C@@]1(C)[C@H]1C[C@@H]2O[C@@H]2OC=C[C@]12O)[C@@H]3O ZINC000008221317 552985275 /nfs/dbraw/zinc/98/52/75/552985275.db2.gz FTNJWQUOZFUQQJ-NDAWSKJSSA-N 0 0 720.721 -0.203 50 0 biogenic,in-vitro KBAARN CCOC(=O)C(C(=O)OCC)=C1NC(=C(C(=O)OCC)C(=O)OCC)NC(=C(C(=O)OCC)C(=O)OCC)N1 ZINC000008397732 552997479 /nfs/dbraw/zinc/99/74/79/552997479.db2.gz CXLPQHRVFUIUIX-UHFFFAOYSA-N 0 0 555.537 -0.218 50 0 KBAARN COc1cc(C(=O)OCCCn2c(=O)c3c(nc(N4CCN(CCO)CC4)n3C)n(C)c2=O)cc(OC)c1OC ZINC000008426128 553017865 /nfs/dbraw/zinc/01/78/65/553017865.db2.gz YEFLMCOZJOHROX-UHFFFAOYSA-N 0 0 560.608 -0.179 50 0 KBAARN COc1cccc(C(c2c(N)nc(SCC(N)=O)[nH]c2=O)c2c(N)nc(SCC(N)=O)[nH]c2=O)c1 ZINC000008426374 553018160 /nfs/dbraw/zinc/01/81/60/553018160.db2.gz QBRNBYNXHVQTTR-UHFFFAOYSA-N 0 0 518.581 -0.639 50 0 KBAARN CC(=O)OC[C@H]1O[C@@H](NNS(=O)(=O)c2ccc(C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000008647960 553106507 /nfs/dbraw/zinc/10/65/07/553106507.db2.gz CVWMTIRVQAEYKU-YMQHIKHWSA-N 0 0 516.525 -0.139 50 0 KBAARN COC(=O)[C@@H]1CS[C@@H]([C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)N1C(C)=O ZINC000008647961 553106463 /nfs/dbraw/zinc/10/64/63/553106463.db2.gz BGKAKBCIPMOKCW-QHOCJJNXSA-N 0 0 549.551 -0.261 50 0 KBAARN COC(=O)[C@@H]1CS[C@@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)N1C(C)=O ZINC000008648677 553106972 /nfs/dbraw/zinc/10/69/72/553106972.db2.gz BGKAKBCIPMOKCW-FITZOCOBSA-N 0 0 549.551 -0.261 50 0 KBAARN CNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NCc2ccc(N)c(I)c2)[C@H](O)[C@@H]1O ZINC000008660486 553108948 /nfs/dbraw/zinc/10/89/48/553108948.db2.gz LOGOEBMHHXYBID-MOROJQBDSA-N 0 0 525.307 -0.010 50 0 in-vitro KBAARN COC(=O)C1CCN(C(=O)COC(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000008685507 553114576 /nfs/dbraw/zinc/11/45/76/553114576.db2.gz LCQHYJSIMFPOND-RDJZCZTQSA-N 0 0 512.537 -0.464 50 0 KBAARN COC(=O)C1CCN(C(=O)COC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000008685508 553114572 /nfs/dbraw/zinc/11/45/72/553114572.db2.gz LCQHYJSIMFPOND-WBVHZDCISA-N 0 0 512.537 -0.464 50 0 KBAARN C[C@H](NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](CCC(=O)[O-])C(=O)OCc1ccccc1 ZINC000008740114 553131800 /nfs/dbraw/zinc/13/18/00/553131800.db2.gz NRIJNJDNIFIZDF-ZLGUVYLKSA-N 0 0 528.562 -0.024 50 0 biogenic KBAARN C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCC(=O)[O-])C(=O)OCc1ccccc1 ZINC000008740115 553131852 /nfs/dbraw/zinc/13/18/52/553131852.db2.gz 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O=S(=O)(c1ccc(Oc2ccc(S(=O)(=O)N(CCO)CCO)cc2)cc1)N(CCO)CCO ZINC000013140478 553454120 /nfs/dbraw/zinc/45/41/20/553454120.db2.gz ZUEQQAXAOZPNTE-UHFFFAOYSA-N 0 0 504.583 -0.571 50 0 KBAARN COC(=O)Cn1c(=O)c(C(=O)COC(=O)CNC(=O)c2ccccc2)c(N)n(Cc2ccccc2)c1=O ZINC000013148683 553455953 /nfs/dbraw/zinc/45/59/53/553455953.db2.gz POWCMLAMXHDLMZ-UHFFFAOYSA-N 0 0 508.487 -0.031 50 0 KBAARN Cn1c2nc(N3CCN(CCO)CC3)n(C[C@H](O)COc3ccc(Br)cc3)c2c(=O)[nH]c1=O ZINC000013240778 553457578 /nfs/dbraw/zinc/45/75/78/553457578.db2.gz HOEPTVLXHLWXKX-HNNXBMFYSA-N 0 0 523.388 -0.260 50 0 KBAARN Cn1c2nc(N3CCN(CCO)CC3)n(C[C@@H](O)COc3ccc(Br)cc3)c2c(=O)[nH]c1=O ZINC000013240786 553457564 /nfs/dbraw/zinc/45/75/64/553457564.db2.gz HOEPTVLXHLWXKX-OAHLLOKOSA-N 0 0 523.388 -0.260 50 0 KBAARN S=C1NCCOCCOCCOCCNC(=S)N2CCOCCOCCN1CCOCCOCC2 ZINC000013556372 553471099 /nfs/dbraw/zinc/47/10/99/553471099.db2.gz DSZUNZSHAPXVDJ-UHFFFAOYSA-N 0 0 538.733 -0.517 50 0 KBAARN S=C1NCCOCCOCCOCCOCCNC(=S)N2CCOCCOCCN1CCOCC2 ZINC000013571412 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553723233 /nfs/dbraw/zinc/72/32/33/553723233.db2.gz OCOKWVBYZHBHLU-UHFFFAOYSA-N 0 0 514.532 -0.139 50 0 in-man KBAARN Cn1c2nc(N3CCN(CCO)CC3)n(CCSc3nnnn3-c3ccccc3)c2c(=O)n(C)c1=O ZINC000022473170 553742709 /nfs/dbraw/zinc/74/27/09/553742709.db2.gz RXQUQDICXULKHN-UHFFFAOYSA-N 0 0 512.600 -0.684 50 0 KBAARN O=C(NCCCN1CCOCC1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(Br)cc1 ZINC000022610655 553748586 /nfs/dbraw/zinc/74/85/86/553748586.db2.gz JTMVVYBMWJFVMY-QGZVFWFLSA-N 0 0 519.418 -0.249 50 0 KBAARN O=C(NCCCN1CCOCC1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Br)cc1 ZINC000022610658 553748557 /nfs/dbraw/zinc/74/85/57/553748557.db2.gz JTMVVYBMWJFVMY-KRWDZBQOSA-N 0 0 519.418 -0.249 50 0 KBAARN O=C(NCCN1CCOCC1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(Br)cc1 ZINC000022610661 553748485 /nfs/dbraw/zinc/74/84/85/553748485.db2.gz QVUHBSMAVIJJLM-MRXNPFEDSA-N 0 0 505.391 -0.639 50 0 KBAARN O=C(NCCN1CCOCC1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Br)cc1 ZINC000022610664 553748571 /nfs/dbraw/zinc/74/85/71/553748571.db2.gz 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