smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)CC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc32)OC(C)(C)[C@@H]1OC(=O)CC(C)C ZINC000001488297 291388195 /nfs/dbraw/zinc/38/81/95/291388195.db2.gz LJYPJWICCCIAKW-DHIUTWEWSA-N 0 0 430.497 4.552 40 0 biogenic,in-vitro IJABRN CC(=O)Nc1ccc(CN2CCOC[C@H]2c2nc(-c3ccc(C(F)(F)F)cc3)c[nH]2)cc1 ZINC000067898593 291387059 /nfs/dbraw/zinc/38/70/59/291387059.db2.gz ZZERQYUICGMEPA-NRFANRHFSA-N 0 0 444.457 4.627 40 0 biogenic,in-vitro IJABRN COc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3)nnc2-c2ccccc2)cc1 ZINC000006245180 193894166 /nfs/dbraw/zinc/89/41/66/193894166.db2.gz MCKQJEHLBRLOSS-UHFFFAOYSA-N 0 0 430.533 4.982 40 0 IJABRN Cc1ccccc1OCC(=O)N1CCC(c2nc3ccc(-c4cccs4)cn3n2)CC1 ZINC000096267288 193948762 /nfs/dbraw/zinc/94/87/62/193948762.db2.gz RPPVGNNIDNYHCA-UHFFFAOYSA-N 0 0 432.549 4.551 40 0 IJABRN CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 ZINC000223259562 193958624 /nfs/dbraw/zinc/95/86/24/193958624.db2.gz BONJHQNGWCEPMZ-BKMJKUGQSA-N 0 0 428.576 4.784 40 0 IJABRN CCOc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3C[C@@H]3CCCO3)o2)cc1 ZINC000223322916 193966761 /nfs/dbraw/zinc/96/67/61/193966761.db2.gz LUTNSABCKBNJIU-IEXUWNMDSA-N 0 0 449.576 4.892 40 0 IJABRN CCOC(=O)C(C(=O)OCC)[C@H]1c2ccccc2N(C)C=C1c1ccc2ccccc2n1 ZINC000003146344 132262010 /nfs/dbraw/zinc/26/20/10/132262010.db2.gz HHGMCEFMNSUDPQ-QHCPKHFHSA-N 0 0 430.504 4.552 40 0 IJABRN CCOC(=O)C1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(F)c4)nn32)CC1 ZINC000013562744 132349908 /nfs/dbraw/zinc/34/99/08/132349908.db2.gz BALOVQOFVZVZEM-UHFFFAOYSA-N 0 0 444.510 4.982 40 0 IJABRN CC(C)(C)NC(=O)[C@@H](c1cccs1)N(C(=O)c1csnn1)c1ccc(Cl)cc1 ZINC000012870478 518746173 /nfs/dbraw/zinc/74/61/73/518746173.db2.gz BIGNXLDJHNNAOS-MRXNPFEDSA-N 0 0 434.974 4.556 40 0 IJABRN CC(C)C[C@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1 ZINC000022427787 519384733 /nfs/dbraw/zinc/38/47/33/519384733.db2.gz 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CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1cccc(Cl)c1 ZINC000223699453 520671582 /nfs/dbraw/zinc/67/15/82/520671582.db2.gz PESIVKLNTJJPEP-QFIPXVFZSA-N 0 0 430.976 4.751 40 0 IJABRN CCOc1cc(OCC)cc(C(=O)Nc2cc3nn(-c4ccc(F)cc4)nc3cc2C)c1 ZINC000020611105 520772497 /nfs/dbraw/zinc/77/24/97/520772497.db2.gz JMQHRFTUDHXDRR-UHFFFAOYSA-N 0 0 434.471 4.918 40 0 IJABRN CCOc1ccc(-n2nc3ccc(NC(=O)c4cc(OCC)cc(OCC)c4)cc3n2)cc1 ZINC000020610239 520841314 /nfs/dbraw/zinc/84/13/14/520841314.db2.gz LMYRPMGAMRTTJA-UHFFFAOYSA-N 0 0 446.507 4.869 40 0 IJABRN CCCCOc1ccc([C@H]2C(C(=O)OCCOC)C(C)=Nc3nc4ccccc4n32)cc1 ZINC000020633375 520896507 /nfs/dbraw/zinc/89/65/07/520896507.db2.gz VVSMWCMAAPJCHO-QHCPKHFHSA-N 0 0 435.524 4.694 40 0 IJABRN CCOc1ccc(CCNC(=O)c2cccnc2Nc2ccc(OC)cc2)cc1OCC ZINC000022072006 520954035 /nfs/dbraw/zinc/95/40/35/520954035.db2.gz WSXBOYBNIMNTMR-UHFFFAOYSA-N 0 0 435.524 4.604 40 0 IJABRN CCOc1ccc(CCNC(=O)c2cccnc2Nc2ccccc2OC)cc1OCC ZINC000022072010 520954746 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449.001 4.946 40 0 IJABRN CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)[C@H]1CCCN(c2ccc(C)cc2)C1 ZINC000022255883 521444563 /nfs/dbraw/zinc/44/45/63/521444563.db2.gz PGKGLOCEYHBDOC-IBGZPJMESA-N 0 0 438.959 4.964 40 0 IJABRN CCOc1ccccc1-n1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccncc1 ZINC000035289152 521446358 /nfs/dbraw/zinc/44/63/58/521446358.db2.gz YVFBMJDDFNEBQT-UHFFFAOYSA-N 0 0 449.511 4.598 40 0 IJABRN CCCn1c2nnc(SCc3cccc(C(F)(F)F)c3)n2c2ccc(F)cc2c1=O ZINC000032985602 521642250 /nfs/dbraw/zinc/64/22/50/521642250.db2.gz QETCXLKBBSSXIA-UHFFFAOYSA-N 0 0 436.434 4.904 40 0 IJABRN CCc1cccc(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccccc2)c1 ZINC000021145453 521753996 /nfs/dbraw/zinc/75/39/96/521753996.db2.gz LHJBOLVOUNUEPG-UHFFFAOYSA-N 0 0 429.549 4.682 40 0 IJABRN CC[C@H](NC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1)c1ccccc1 ZINC000020452615 522534540 /nfs/dbraw/zinc/53/45/40/522534540.db2.gz UNGNRUGEPGCIHC-QHCPKHFHSA-N 0 0 440.540 4.673 40 0 IJABRN CC[C@@H](NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O)c1ccc(C)cc1C ZINC000022335089 522680105 /nfs/dbraw/zinc/68/01/05/522680105.db2.gz RRLZZMJCJADZFG-LJQANCHMSA-N 0 0 443.396 4.644 40 0 IJABRN CC[C@@H](NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)c1ccccc1 ZINC000022428500 522682481 /nfs/dbraw/zinc/68/24/81/522682481.db2.gz NQLDYAYMLLTWJY-JOCHJYFZSA-N 0 0 442.968 4.803 40 0 IJABRN CC[C@@H](NC(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O)c1ccc(C)cc1C ZINC000022366343 522682533 /nfs/dbraw/zinc/68/25/33/522682533.db2.gz AHWFNQNTLCWDRM-GOSISDBHSA-N 0 0 443.396 4.644 40 0 IJABRN CC[C@@H](NC(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O)c1ccc(C)cc1C ZINC000022342157 522685479 /nfs/dbraw/zinc/68/54/79/522685479.db2.gz REAXKLHGLSTKNJ-QGZVFWFLSA-N 0 0 443.396 4.644 40 0 IJABRN COc1cc(OC)cc(C(=O)N(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C2CCCC2)c1 ZINC000012644624 522843917 /nfs/dbraw/zinc/84/39/17/522843917.db2.gz UXHPSRVLNPNKQI-UHFFFAOYSA-N 0 0 434.536 4.747 40 0 IJABRN COc1cc([C@@H]2O[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H](C)[C@H]2C)cc(OC)c1OC ZINC000034955330 522931319 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0 0 448.493 4.535 40 0 IJABRN CCc1cc2cc(OC)c(OC)cc2nc1SCC(=O)Nc1ccc(OC)cc1OC ZINC000012499984 523851267 /nfs/dbraw/zinc/85/12/67/523851267.db2.gz VUKIZRCDVHTHHA-UHFFFAOYSA-N 0 0 442.537 4.562 40 0 IJABRN CCc1ccc(N2C(=O)C[C@]2(/C=C/c2ccccc2OC)C(=O)NC2CCCCC2)cc1 ZINC000012638873 523963244 /nfs/dbraw/zinc/96/32/44/523963244.db2.gz LHSKLRBUDSBRML-YJUNHESCSA-N 0 0 432.564 4.895 40 0 IJABRN COCCOc1cc(-c2noc([C@@H]3CCCN3Cc3ccc(C(F)(F)F)cc3)n2)ccn1 ZINC000035424823 524037772 /nfs/dbraw/zinc/03/77/72/524037772.db2.gz PWWCYHSOLTZRKM-SFHVURJKSA-N 0 0 448.445 4.513 40 0 biogenic,in-vitro IJABRN CCc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2csnn2)c2ccccc2C)cc1 ZINC000012636637 524041011 /nfs/dbraw/zinc/04/10/11/524041011.db2.gz AFRNLMXDTINZPC-HSZRJFAPSA-N 0 0 448.592 4.856 40 0 IJABRN Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccccn3)n2Cc2ccccc2)c1 ZINC000035289121 524140161 /nfs/dbraw/zinc/14/01/61/524140161.db2.gz YGPIFHCRKLSJCX-UHFFFAOYSA-N 0 0 429.549 4.736 40 0 IJABRN 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4.729 40 0 IJABRN COc1ccc(NC(=O)N(Cc2cc3cc(OC)ccc3[nH]c2=O)C2CCCCC2)cc1 ZINC000001327309 556772624 /nfs/dbraw/zinc/77/26/24/556772624.db2.gz WJRLCHZTPCQKJT-UHFFFAOYSA-N 0 0 435.524 4.912 40 0 IJABRN COc1ccc2cc(CN(Cc3cccs3)C(=O)Nc3ccccc3OC)c(=O)[nH]c2c1 ZINC000001327531 556773136 /nfs/dbraw/zinc/77/31/36/556773136.db2.gz ITQDVESZTBVSIQ-UHFFFAOYSA-N 0 0 449.532 4.841 40 0 IJABRN COc1ccc(Cn2nnnc2[C@H](c2cccs2)N2CCCC3(CCCCC3)C2)cc1 ZINC000001328272 556773677 /nfs/dbraw/zinc/77/36/77/556773677.db2.gz AGABCGGCCUBXOQ-QFIPXVFZSA-N 0 0 437.613 4.927 40 0 IJABRN CCCN1CCN(C(=O)CC[C@@H]2CCCO2)C[C@@H](Cc2cccc(-c3ccccc3)c2)C1=O ZINC000019502965 556774136 /nfs/dbraw/zinc/77/41/36/556774136.db2.gz HOUJIMFSWJIUMS-FTJBHMTQSA-N 0 0 448.607 4.552 40 0 IJABRN COc1cccc(CN(Cc2ccccc2)C(=O)c2cc3ccccc3oc2=O)c1OC ZINC000001330020 556774149 /nfs/dbraw/zinc/77/41/49/556774149.db2.gz GKRNQZUPLKZHNH-UHFFFAOYSA-N 0 0 429.472 4.653 40 0 IJABRN CCCN1CCN(C(=O)c2csc(C)c2)C[C@@H](Cc2cccc(-c3ccncc3)c2)C1=O ZINC000019503125 556774587 /nfs/dbraw/zinc/77/45/87/556774587.db2.gz HPUVDDNLUTWJAQ-HSZRJFAPSA-N 0 0 447.604 4.672 40 0 IJABRN CCCN1CCN(C(=O)CC[C@H]2CCCO2)C[C@@H](Cc2ccccc2-c2ccccc2)C1=O ZINC000019503173 556774592 /nfs/dbraw/zinc/77/45/92/556774592.db2.gz TXKPBHQNJTXOCY-JWQCQUIFSA-N 0 0 448.607 4.552 40 0 IJABRN CCCN1CCN(C(=O)c2c(C)noc2C)C[C@H](Cc2ccccc2-c2ccccc2)C1=O ZINC000019503193 556774754 /nfs/dbraw/zinc/77/47/54/556774754.db2.gz KEBXBSDYOYFFQS-QHCPKHFHSA-N 0 0 445.563 4.512 40 0 IJABRN Cc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)S(=O)(=O)c2ccccc2)cc1 ZINC000001335274 556775969 /nfs/dbraw/zinc/77/59/69/556775969.db2.gz DATMDDGNZHMPOA-UHFFFAOYSA-N 0 0 446.572 4.844 40 0 IJABRN COc1cc2cc(CN(C(=O)Nc3ccccc3)C3CCCCC3)c(=O)[nH]c2cc1OC ZINC000001335671 556776400 /nfs/dbraw/zinc/77/64/00/556776400.db2.gz PPSXQRBGSCAZEP-UHFFFAOYSA-N 0 0 435.524 4.912 40 0 IJABRN O=C(NC1CCCCC1)[C@@H](c1ccc(Cl)cc1)N(C(=O)c1ccccn1)c1cccnc1 ZINC000001339091 556777097 /nfs/dbraw/zinc/77/70/97/556777097.db2.gz WECLIVXYXIBEKN-HSZRJFAPSA-N 0 0 448.954 4.967 40 0 IJABRN Cc1cc(NC(=O)C(C)(C)C)ccc1NC(=O)CSc1nnc(-c2cccs2)n1C ZINC000001338917 556777188 /nfs/dbraw/zinc/77/71/88/556777188.db2.gz ZZUJXMDIWJBDCD-UHFFFAOYSA-N 0 0 443.598 4.567 40 0 IJABRN O=C(CSc1nc(COc2ccccc2)nc2sc3c(c21)CCCC3)N1CCCC1 ZINC000001339835 556777776 /nfs/dbraw/zinc/77/77/76/556777776.db2.gz KLYDEWGSLBZVGP-UHFFFAOYSA-N 0 0 439.606 4.864 40 0 IJABRN Cc1sc2nc(C(C)C)nc(SCC(=O)Nc3ccc4c(c3)OCCO4)c2c1C ZINC000001340377 556778058 /nfs/dbraw/zinc/77/80/58/556778058.db2.gz WTFUSSMVJKXRFF-UHFFFAOYSA-N 0 0 429.567 4.934 40 0 IJABRN CCc1c(C)nc2cc(-c3cc(OC)cc(OC)c3)nn2c1NCc1ccccc1OC ZINC000001341172 556778317 /nfs/dbraw/zinc/77/83/17/556778317.db2.gz LWZXFWINYPALGO-UHFFFAOYSA-N 0 0 432.524 4.905 40 0 IJABRN Fc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCC5(CC4)OCCO5)n3n2)c1 ZINC000001341382 556778330 /nfs/dbraw/zinc/77/83/30/556778330.db2.gz CFPUVYHXHQEXLF-UHFFFAOYSA-N 0 0 430.483 4.546 40 0 IJABRN CCc1cc(C(F)(F)F)c2c(n1)onc2[C@@H]1CCCN(C(=O)c2cc(C(C)C)n[nH]2)C1 ZINC000019521973 556778710 /nfs/dbraw/zinc/77/87/10/556778710.db2.gz MUPASTVQRBSKDT-GFCCVEGCSA-N 0 0 435.450 4.670 40 0 IJABRN CCc1ccccc1Nc1cc(-c2cccnc2)nc([C@@H]2CCCN(C(=O)C3CC3)C2)n1 ZINC000019523077 556780181 /nfs/dbraw/zinc/78/01/81/556780181.db2.gz JSTHWMQPJIRUPL-OAQYLSRUSA-N 0 0 427.552 4.961 40 0 IJABRN Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1nnc(COc2ccccc2)s1 ZINC000001356240 556782842 /nfs/dbraw/zinc/78/28/42/556782842.db2.gz HJTQCIWGGPFNIT-UHFFFAOYSA-N 0 0 425.901 4.517 40 0 IJABRN CCCc1ncc(-c2ccncc2)c([C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)n1 ZINC000019525693 556783612 /nfs/dbraw/zinc/78/36/12/556783612.db2.gz CDNLJNSWGKEOPZ-HXUWFJFHSA-N 0 0 442.972 4.670 40 0 IJABRN CCCc1nc2sc(C)c(C)c2c(SCC(=O)Nc2ccc(NC(C)=O)cc2)n1 ZINC000001372184 556784780 /nfs/dbraw/zinc/78/47/80/556784780.db2.gz RSMPIRIHWRUKLO-UHFFFAOYSA-N 0 0 428.583 4.950 40 0 IJABRN Cc1cccc(C)c1NC(=O)CSc1nnc2c3c4c(sc3nc(C)n12)CCCC4 ZINC000001372252 556785058 /nfs/dbraw/zinc/78/50/58/556785058.db2.gz GBIFYJONFYCECI-UHFFFAOYSA-N 0 0 437.594 4.874 40 0 IJABRN COc1cc(OC)cc(C(=O)N2CCC[C@H](c3nc(-c4ccc(C(C)C)cc4)no3)C2)c1 ZINC000001360159 556787423 /nfs/dbraw/zinc/78/74/23/556787423.db2.gz KSSSXUOAGLAQEC-IBGZPJMESA-N 0 0 435.524 4.897 40 0 IJABRN CCNC(=O)[C@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)CC2CCCC2)C1 ZINC000019528517 556787919 /nfs/dbraw/zinc/78/79/19/556787919.db2.gz KWMBPKIJLFHPRU-MHZLTWQESA-N 0 0 433.596 4.616 40 0 IJABRN COc1ccccc1-n1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1ccccn1 ZINC000001362465 556788482 /nfs/dbraw/zinc/78/84/82/556788482.db2.gz GLFUTLLASJVSDC-UHFFFAOYSA-N 0 0 445.548 4.686 40 0 IJABRN CCNC(=O)[C@]1(Cc2ccccc2-c2ccc(C)cc2)CCCN(C(=O)c2cccnc2)C1 ZINC000019528671 556788722 /nfs/dbraw/zinc/78/87/22/556788722.db2.gz WDFHQQZWHGPOFM-NDEPHWFRSA-N 0 0 441.575 4.658 40 0 IJABRN COc1ccc(Cn2c(=O)c3cc(NC(=O)c4ccccc4)ccc3nc2C2CC2)cc1 ZINC000001363116 556789036 /nfs/dbraw/zinc/78/90/36/556789036.db2.gz PRFUYTRCZGIGNA-UHFFFAOYSA-N 0 0 425.488 4.583 40 0 IJABRN CCNC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2cccc(OC)c2)C1 ZINC000019529025 556790117 /nfs/dbraw/zinc/79/01/17/556790117.db2.gz IHKBMNJHMVOXDH-NDEPHWFRSA-N 0 0 442.559 4.573 40 0 IJABRN CCNC(=O)[C@@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)c2cccc(F)c2)C1 ZINC000019529018 556790135 /nfs/dbraw/zinc/79/01/35/556790135.db2.gz HGTJVQYLLGBZSF-RUZDIDTESA-N 0 0 436.552 4.765 40 0 IJABRN Cc1ccc(N(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)cc1C ZINC000001365736 556790252 /nfs/dbraw/zinc/79/02/52/556790252.db2.gz MCGGTUITBAMTTL-HXUWFJFHSA-N 0 0 433.474 4.784 40 0 aggregator IJABRN COc1cccc(N(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCCC2)c2cccs2)c1 ZINC000001365849 556790343 /nfs/dbraw/zinc/79/03/43/556790343.db2.gz SPCGMMOFUXTTPF-SFHVURJKSA-N 0 0 440.487 4.842 40 0 IJABRN CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)C(=O)c3ccccc3F)cc2c1 ZINC000001366986 556791597 /nfs/dbraw/zinc/79/15/97/556791597.db2.gz WLXASHXGQXHGTO-UHFFFAOYSA-N 0 0 444.506 4.951 40 0 IJABRN CCOc1ccc(CC(=O)N2CCC(c3cc(C(F)F)c4c(C)noc4n3)CC2)cc1 ZINC000019532805 556792786 /nfs/dbraw/zinc/79/27/86/556792786.db2.gz FTUTWZZOQFQDBB-UHFFFAOYSA-N 0 0 429.467 4.816 40 0 IJABRN COc1ccccc1CN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)NCc1ccccc1 ZINC000001378286 556795267 /nfs/dbraw/zinc/79/52/67/556795267.db2.gz NDUQMCSNWPEDNC-UHFFFAOYSA-N 0 0 441.531 4.757 40 0 IJABRN COc1ccc(OC)c(C(=O)N2CCC[C@@H](c3cc4nc(C(F)(F)F)ccc4[nH]3)C2)c1 ZINC000019551036 556795380 /nfs/dbraw/zinc/79/53/80/556795380.db2.gz QQVFQZGPPSSKMJ-CYBMUJFWSA-N 0 0 433.430 4.619 40 0 IJABRN COc1ccccc1/C=C/[C@]1(C(=O)NC2CCCCC2)CC(=O)N1c1ccc(Cl)cc1 ZINC000001378810 556795931 /nfs/dbraw/zinc/79/59/31/556795931.db2.gz LERPJNZXBLMNMB-KVACCUTFSA-N 0 0 438.955 4.986 40 0 IJABRN CC(=O)c1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2cccs2)cc1 ZINC000001380061 556796116 /nfs/dbraw/zinc/79/61/16/556796116.db2.gz FDNCJEPSEDYOFE-QFIPXVFZSA-N 0 0 436.533 4.991 40 0 IJABRN Cc1noc2nc([C@@H]3CCCN(C(=O)c4c(C)onc4C(C)C)C3)cc(C(F)(F)F)c12 ZINC000019564045 556804834 /nfs/dbraw/zinc/80/48/34/556804834.db2.gz VNHSAVFRBVCVKU-CYBMUJFWSA-N 0 0 436.434 4.990 40 0 IJABRN Cc1noc2nc(C3CCN(C(=O)c4cnc(C(C)(C)C)nc4)CC3)cc(C(F)(F)F)c12 ZINC000019564945 556805853 /nfs/dbraw/zinc/80/58/53/556805853.db2.gz RQPWJMPEPVGLJE-UHFFFAOYSA-N 0 0 447.461 4.657 40 0 IJABRN COc1ccc(CN(Cc2[nH]c3ccc(F)cc3c2C)C[C@H]2CCCO2)c(OC)c1OC ZINC000019565425 556806227 /nfs/dbraw/zinc/80/62/27/556806227.db2.gz GUEHJZSSWCASIZ-LJQANCHMSA-N 0 0 442.531 4.822 40 0 IJABRN COc1cccc(CC(=O)N2CCC(c3noc4nc(C)cc(C(F)(F)F)c43)CC2)c1 ZINC000019569060 556809148 /nfs/dbraw/zinc/80/91/48/556809148.db2.gz WXCZDTLOFGRPIQ-UHFFFAOYSA-N 0 0 433.430 4.507 40 0 IJABRN COc1ccc(CCC(=O)N2CCC(c3noc4nc(C)cc(C(F)(F)F)c43)CC2)cc1 ZINC000019569010 556809193 /nfs/dbraw/zinc/80/91/93/556809193.db2.gz CRZLQLXVJABEMH-UHFFFAOYSA-N 0 0 447.457 4.897 40 0 IJABRN Cc1cc(C)n(CCCC(=O)N2CCC[C@H](c3cc(C(F)(F)F)c4c(C)noc4n3)C2)n1 ZINC000019574051 556814220 /nfs/dbraw/zinc/81/42/20/556814220.db2.gz JCDHKFODFRECNY-INIZCTEOSA-N 0 0 449.477 4.550 40 0 IJABRN Cc1noc(C)c1C(=O)N1CC[C@](Cc2ccccc2-c2ccccc2)(C(=O)NC(C)C)C1 ZINC000019579795 556817528 /nfs/dbraw/zinc/81/75/28/556817528.db2.gz GBAXYGPORMSTHI-HHHXNRCGSA-N 0 0 445.563 4.558 40 0 IJABRN CN(C)c1ncc(-c2ccncc2)c([C@@H]2CCCCN2C(=O)CCCc2ccc(F)cc2)n1 ZINC000019585210 556822355 /nfs/dbraw/zinc/82/23/55/556822355.db2.gz OGVVURDLPWZGIG-QHCPKHFHSA-N 0 0 447.558 4.820 40 0 IJABRN Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N(C)C3CCCCC3)cc2c1 ZINC000006300982 556832034 /nfs/dbraw/zinc/83/20/34/556832034.db2.gz MRMQZODRQCRGQW-XMMPIXPASA-N 0 0 448.615 4.991 40 0 IJABRN O=C(CCn1cnc2ccccc21)N1CCC[C@@H](c2ccc(Cc3cccc(F)c3)cn2)C1 ZINC000019687310 556842027 /nfs/dbraw/zinc/84/20/27/556842027.db2.gz VBCWMIRRLJJVOO-JOCHJYFZSA-N 0 0 442.538 4.958 40 0 IJABRN Cc1c(C(=O)N2CCC[C@@H](c3ccc(Cc4cccc(C(F)(F)F)c4)cn3)C2)cnn1C ZINC000019688300 556842892 /nfs/dbraw/zinc/84/28/92/556842892.db2.gz VDLBUKJFYBFVLP-LJQANCHMSA-N 0 0 442.485 4.753 40 0 IJABRN CN(C)c1ncc(-c2cccc(Cl)c2)c([C@H]2CCCN2C(=O)Cc2ccc(F)cc2)n1 ZINC000019689750 556844481 /nfs/dbraw/zinc/84/44/81/556844481.db2.gz FOGUCSZBRXGALO-OAQYLSRUSA-N 0 0 438.934 4.908 40 0 IJABRN Cc1ccc(CC(=O)N2CCC[C@@H]2c2nc(N(C)C)ncc2-c2cccc(F)c2)cc1C ZINC000019689810 556844842 /nfs/dbraw/zinc/84/48/42/556844842.db2.gz DXVXJRPCRIBSBV-HSZRJFAPSA-N 0 0 432.543 4.872 40 0 IJABRN O=C(C[C@@H]1CCCO1)N1CCC(c2ccc(Cc3ccc(C(F)(F)F)cc3)cn2)CC1 ZINC000019690406 556846307 /nfs/dbraw/zinc/84/63/07/556846307.db2.gz XRYSXDSXNKLPEZ-NRFANRHFSA-N 0 0 432.486 4.966 40 0 IJABRN Cc1cc(Cc2cccc(C(F)(F)F)c2)cc(C2CCN(C(=O)[C@H]3CCCO3)CC2)n1 ZINC000019691682 556847134 /nfs/dbraw/zinc/84/71/34/556847134.db2.gz YMWGFIMAUSQAPS-JOCHJYFZSA-N 0 0 432.486 4.885 40 0 IJABRN COCCc1ncc(CN2CCC[C@H]2c2cc(Cc3ccccc3Cl)cc(C)n2)cn1 ZINC000019691893 556847651 /nfs/dbraw/zinc/84/76/51/556847651.db2.gz IPXZGEWYNVTZLJ-DEOSSOPVSA-N 0 0 436.987 4.950 40 0 IJABRN COc1c(C)cccc1C(=O)N1CCC[C@H](c2nc(N(C)C)ncc2-c2ccc(F)cc2)C1 ZINC000019694145 556849438 /nfs/dbraw/zinc/84/94/38/556849438.db2.gz 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/nfs/dbraw/zinc/88/12/00/523881200.db2.gz LCJMAZBHEDPFDT-UHFFFAOYSA-N 0 0 449.352 4.958 40 0 IJABRN CCc1ccc(N(C(=O)c2csnn2)[C@H](C(=O)NC(C)(C)C)c2ccccc2F)cc1 ZINC000012869610 523957089 /nfs/dbraw/zinc/95/70/89/523957089.db2.gz VLDDJZDLAJMUTN-FQEVSTJZSA-N 0 0 440.544 4.542 40 0 IJABRN COCCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@H]1c1ccc(Cl)cc1Cl ZINC000020633344 523970162 /nfs/dbraw/zinc/97/01/62/523970162.db2.gz BFEOLNLTBXODTE-IBGZPJMESA-N 0 0 432.307 4.822 40 0 IJABRN CN1C[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)C[C@H]1c1nc(Cc2ccccc2)no1 ZINC000020464237 524013012 /nfs/dbraw/zinc/01/30/12/524013012.db2.gz NDTOLXURDGSYOR-ZEQRLZLVSA-N 0 0 438.531 4.503 40 0 biogenic,in-vitro IJABRN CCc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2csnn2)c2ccccc2C)cc1 ZINC000012636631 524018943 /nfs/dbraw/zinc/01/89/43/524018943.db2.gz FUPIAWVJYLUIPK-NRFANRHFSA-N 0 0 436.581 4.712 40 0 IJABRN CCc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2csnn2)c2ccccc2F)cc1 ZINC000012869855 524041297 /nfs/dbraw/zinc/04/12/97/524041297.db2.gz KJBLCYBCUAYFRA-HXUWFJFHSA-N 0 0 440.544 4.542 40 0 IJABRN Cc1ccc(C)c(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(F)cc2)c1 ZINC000020449449 524157823 /nfs/dbraw/zinc/15/78/23/524157823.db2.gz UQXROGGZDPKQEH-QGZVFWFLSA-N 0 0 438.524 4.835 40 0 IJABRN Cc1cc(C(F)(F)F)n2nc([C@@H]3CCN(C(=O)c4cc5ccccc5s4)C3)cc2n1 ZINC000019117047 524203431 /nfs/dbraw/zinc/20/34/31/524203431.db2.gz HMKOZFCCUSLOAY-CQSZACIVSA-N 0 0 430.455 4.901 40 0 IJABRN Cc1cc(C)c(N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c(C)c1 ZINC000022381459 524276424 /nfs/dbraw/zinc/27/64/24/524276424.db2.gz RALQBHHNXRUULM-UHFFFAOYSA-N 0 0 438.549 4.809 40 0 IJABRN Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccccn3)n2Cc2ccccc2)c1 ZINC000035289124 524420877 /nfs/dbraw/zinc/42/08/77/524420877.db2.gz ZWQBBQRJPDKWNB-UHFFFAOYSA-N 0 0 429.549 4.736 40 0 IJABRN C[C@H]1CCc2cc(F)ccc2N1C(=O)c1sc2nc3cc4c(cc3cc2c1N)OCO4 ZINC000035313043 524439918 /nfs/dbraw/zinc/43/99/18/524439918.db2.gz JSAUBOLJQNZAJW-NSHDSACASA-N 0 0 435.480 4.881 40 0 IJABRN 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CCOC(=O)c1c2cc(OC)c(Br)cc2n(C)c1COc1ccc(OC)cc1 ZINC000001443818 555698380 /nfs/dbraw/zinc/69/83/80/555698380.db2.gz FQVQPUHREISGDE-UHFFFAOYSA-N 0 0 448.313 4.714 40 0 IJABRN CC(C)NC(=O)OCc1c(COC(=O)NC(C)C)c(-c2ccc(F)c(F)c2)n2c1CCC2 ZINC000001567819 555703428 /nfs/dbraw/zinc/70/34/28/555703428.db2.gz AXUYUZXJEHUDNG-UHFFFAOYSA-N 0 0 449.498 4.649 40 0 IJABRN Cc1ccc(N2C(=O)c3ccc(C(=O)N4CCC(Cc5ccccc5)CC4)cc3C2=O)cc1 ZINC000001926067 555725105 /nfs/dbraw/zinc/72/51/05/555725105.db2.gz OBUFYGOTPKJYNR-UHFFFAOYSA-N 0 0 438.527 4.891 40 0 IJABRN Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc5c(c4)OCO5)c3N2)cc1 ZINC000002474728 555783184 /nfs/dbraw/zinc/78/31/84/555783184.db2.gz UIKVPBDBBLSDHO-LPHOPBHVSA-N 0 0 444.413 4.833 40 0 IJABRN COc1ccc(-c2nc(SCC(=O)N3c4ccccc4S[C@@H]4C=CC=C[C@@H]43)n[nH]2)cc1 ZINC000408541561 555801402 /nfs/dbraw/zinc/80/14/02/555801402.db2.gz BZSJDBNJLPZTOO-PKOBYXMFSA-N 0 0 448.573 4.575 40 0 IJABRN Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCc4ccccc4C3)ccc2C)c(C)c1 ZINC000408547617 555802384 /nfs/dbraw/zinc/80/23/84/555802384.db2.gz KARMQIWQMAVHDY-UHFFFAOYSA-N 0 0 434.561 4.611 40 0 IJABRN Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3Cl)ccc2C)c1C ZINC000408547465 555802474 /nfs/dbraw/zinc/80/24/74/555802474.db2.gz JSURXKXNZTVRID-UHFFFAOYSA-N 0 0 442.968 4.996 40 0 IJABRN COc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1NC(=O)c1ccc(Cl)cc1 ZINC000408552487 555879653 /nfs/dbraw/zinc/87/96/53/555879653.db2.gz QAYLDHKIZXXSGS-OAHLLOKOSA-N 0 0 444.940 4.640 40 0 IJABRN C[C@H](C(=O)Nc1ccc2ccccc2c1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O ZINC000408553755 555881414 /nfs/dbraw/zinc/88/14/14/555881414.db2.gz BCKIIVOZSQAWPA-CYBMUJFWSA-N 0 0 437.348 4.940 40 0 IJABRN CCCCCNS(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(Cl)cc2Cl)c1 ZINC000408555117 555886438 /nfs/dbraw/zinc/88/64/38/555886438.db2.gz DPZXGVBMHVKXQQ-UHFFFAOYSA-N 0 0 445.368 4.723 40 0 IJABRN CSc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)c1 ZINC000408556271 555893626 /nfs/dbraw/zinc/89/36/26/555893626.db2.gz HJFWNWYLPPNCMA-IBGZPJMESA-N 0 0 440.590 4.601 40 0 IJABRN CCOc1ccc(S(=O)(=O)Nc2ccccc2CC)cc1NC(=O)c1ccccc1F ZINC000408557877 555896189 /nfs/dbraw/zinc/89/61/89/555896189.db2.gz OJNFKNOFKZCVQQ-UHFFFAOYSA-N 0 0 442.512 4.840 40 0 IJABRN CCCOc1c(Br)cc(C(=O)Nc2ccc(OC)cc2OC)cc1OCC ZINC000408559250 555898720 /nfs/dbraw/zinc/89/87/20/555898720.db2.gz YTAGKVNYDVYMMB-UHFFFAOYSA-N 0 0 438.318 4.906 40 0 IJABRN CCOc1ccc(S(=O)(=O)Nc2ccccc2F)cc1NC(=O)c1ccc(Cl)cc1 ZINC000408561104 555902970 /nfs/dbraw/zinc/90/29/70/555902970.db2.gz QQUZFXYAZCGGHI-UHFFFAOYSA-N 0 0 448.903 4.931 40 0 IJABRN CCn1c(-c2ccccc2)c(C)s/c1=N\C(=O)c1ccccc1I ZINC000408561775 555904075 /nfs/dbraw/zinc/90/40/75/555904075.db2.gz LCQWTUJSCKSPDI-VZCXRCSSSA-N 0 0 448.329 4.891 40 0 IJABRN CCOc1cc(C(=S)N2CCN(C)CC2)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000408571273 555915037 /nfs/dbraw/zinc/91/50/37/555915037.db2.gz AVRLIEFLFXVKLB-UHFFFAOYSA-N 0 0 439.408 4.894 40 0 IJABRN COC(=O)c1c(NC(=O)/C(=C/c2ccccc2)c2ccccc2)sc2c1CCN(C)C2 ZINC000408563770 555917148 /nfs/dbraw/zinc/91/71/48/555917148.db2.gz PGPPTWQASFGGIB-HMMYKYKNSA-N 0 0 432.545 4.702 40 0 IJABRN COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2cccc(Cl)c2)cc1OC ZINC000408564213 555917396 /nfs/dbraw/zinc/91/73/96/555917396.db2.gz SYGVYPYNRTXPLI-UHFFFAOYSA-N 0 0 438.911 4.582 40 0 IJABRN Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1 ZINC000408592762 555954343 /nfs/dbraw/zinc/95/43/43/555954343.db2.gz OKIKLVZKCUSDLR-UHFFFAOYSA-N 0 0 444.940 4.775 40 0 IJABRN CCn1c(COc2cccc3ccccc32)nnc1SCC(=O)Nc1ccccc1F ZINC000408597109 555964764 /nfs/dbraw/zinc/96/47/64/555964764.db2.gz WALZEABJAAEJEC-UHFFFAOYSA-N 0 0 436.512 4.900 40 0 IJABRN Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccc(OC(C)C)cc2)cc1 ZINC000408603101 555972186 /nfs/dbraw/zinc/97/21/86/555972186.db2.gz FFYGEPVQZSLKQV-UHFFFAOYSA-N 0 0 438.549 4.860 40 0 IJABRN Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(F)c3)cc2)cc1Cl ZINC000408610019 555980140 /nfs/dbraw/zinc/98/01/40/555980140.db2.gz UHZGDSZGIVGYPG-UHFFFAOYSA-N 0 0 448.903 4.606 40 0 IJABRN CCOc1cc(C(=O)Nc2c(C)cccc2Cl)cc(I)c1OC ZINC000408619505 555983717 /nfs/dbraw/zinc/98/37/17/555983717.db2.gz ITTJJPAPLQCETP-UHFFFAOYSA-N 0 0 445.684 4.913 40 0 IJABRN CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cccc3ccccc32)c(Cl)c1 ZINC000408616648 555987723 /nfs/dbraw/zinc/98/77/23/555987723.db2.gz AMHIIIPHIOYLRJ-UHFFFAOYSA-N 0 0 446.956 4.589 40 0 IJABRN CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(C)c2)C2CCCCC2)cc1 ZINC000408621672 555990572 /nfs/dbraw/zinc/99/05/72/555990572.db2.gz NQZMOHFTGUMRBG-UHFFFAOYSA-N 0 0 444.597 4.664 40 0 IJABRN CC(C)OC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000408623889 555992987 /nfs/dbraw/zinc/99/29/87/555992987.db2.gz SOJQUWAOAAVCSM-OVKIHRCZSA-N 0 0 437.495 4.648 40 0 IJABRN Cc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1cccc2ccccc21 ZINC000408627510 555998409 /nfs/dbraw/zinc/99/84/09/555998409.db2.gz NGZLDEJGZUXNDH-UHFFFAOYSA-N 0 0 428.513 4.963 40 0 IJABRN O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 ZINC000408630620 556001463 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IJABRN CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)C ZINC000223281624 193962100 /nfs/dbraw/zinc/96/21/00/193962100.db2.gz BFJXVJVGNKKXGG-IBGZPJMESA-N 0 0 428.548 4.662 40 0 IJABRN Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)c(C)n1Cc1ccccc1 ZINC000223306688 193964759 /nfs/dbraw/zinc/96/47/59/193964759.db2.gz IDXYYLMCMHTTHY-GVXSCFBNSA-N 0 0 446.620 4.700 40 0 IJABRN CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccccc1 ZINC000223313010 193965357 /nfs/dbraw/zinc/96/53/57/193965357.db2.gz DGBMVENLVNLNPW-HXUWFJFHSA-N 0 0 437.367 4.706 40 0 IJABRN CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)Cc1ccc(OC)cc1 ZINC000223351302 193970005 /nfs/dbraw/zinc/97/00/05/193970005.db2.gz FADHTVDRKPSSSA-NRFANRHFSA-N 0 0 430.976 4.613 40 0 IJABRN Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1C(=O)N1CCCCC1 ZINC000408617307 193982976 /nfs/dbraw/zinc/98/29/76/193982976.db2.gz CLSUUUXNYMVZPN-UHFFFAOYSA-N 0 0 427.353 4.729 40 0 IJABRN CC(C)c1ccc(N(CC(=O)N2CCCc3ccccc32)S(=O)(=O)c2ccccc2)cc1 ZINC000013668846 132352873 /nfs/dbraw/zinc/35/28/73/132352873.db2.gz MGJQMVZOKVFKFG-UHFFFAOYSA-N 0 0 448.588 4.985 40 0 IJABRN CC(C)(C)C(=O)Nc1nnc(SCC(=O)Nc2ccccc2-c2ccccc2)s1 ZINC000035310833 518592320 /nfs/dbraw/zinc/59/23/20/518592320.db2.gz FLZJEFPHYCUSQM-UHFFFAOYSA-N 0 0 426.567 4.921 40 0 IJABRN CC(C)(C)NC(=O)[C@H](c1ccccc1)N(C(=O)c1csnn1)c1cccc2ccccc21 ZINC000012870658 518748084 /nfs/dbraw/zinc/74/80/84/518748084.db2.gz IVUQBHITGJOAFC-QFIPXVFZSA-N 0 0 444.560 4.994 40 0 IJABRN CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 ZINC000225274179 519889389 /nfs/dbraw/zinc/88/93/89/519889389.db2.gz WYTVOUNNYVEQRU-OAQYLSRUSA-N 0 0 448.966 4.808 40 0 IJABRN CCCCCN1c2nc3ccccc3n2[C@H](c2c[nH]c3ccccc32)[C@H](C(=O)OCC)C1=O ZINC000020801982 520182256 /nfs/dbraw/zinc/18/22/56/520182256.db2.gz WIQRHCVXNNKHHX-XZOQPEGZSA-N 0 0 444.535 4.823 40 0 IJABRN CCCCCN1c2nc3ccccc3n2[C@H](c2ccc(Cl)cc2)[C@H](C(=O)OCC)C1=O ZINC000020675541 520182539 /nfs/dbraw/zinc/18/25/39/520182539.db2.gz SMIIPADXEIEACA-LEWJYISDSA-N 0 0 439.943 4.995 40 0 IJABRN CCCCCN1c2nc3ccccc3n2[C@H](c2cccc(OCC)c2)[C@H](C(=O)OCC)C1=O ZINC000020675810 520183046 /nfs/dbraw/zinc/18/30/46/520183046.db2.gz PGEOOBGUDADTGV-XZOQPEGZSA-N 0 0 449.551 4.741 40 0 IJABRN CCOC(=O)C1C(c2ccc(OC)cc2)=Nc2nc3ccccc3n2[C@@H]1c1ccc(O)cc1 ZINC000021005621 520540791 /nfs/dbraw/zinc/54/07/91/520540791.db2.gz VBCMLBCQWPJYJQ-XMMPIXPASA-N 0 0 441.487 4.740 40 0 IJABRN CC1(C)Cc2nc(-c3ccncc3)ncc2[C@@H](NC(=O)CCCOc2ccccc2F)C1 ZINC000012238401 520584081 /nfs/dbraw/zinc/58/40/81/520584081.db2.gz YQOHJPZGAZMCQH-FQEVSTJZSA-N 0 0 434.515 4.667 40 0 IJABRN CCOc1cc(/C=C2/SC(=N)NC2=O)ccc1OCCOc1ccc(C(C)(C)C)cc1 ZINC000033419944 520624913 /nfs/dbraw/zinc/62/49/13/520624913.db2.gz HOXKBCIQCNWXFR-RCCKNPSSSA-N 0 0 440.565 4.979 40 0 IJABRN CCOc1ccc(CCC(=O)N[C@H]2CC(C)(C)Cc3nc(-c4ccncc4)ncc32)cc1 ZINC000012275781 520943375 /nfs/dbraw/zinc/94/33/75/520943375.db2.gz MGXGJWWMHTVPOO-QFIPXVFZSA-N 0 0 430.552 4.700 40 0 IJABRN CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1ccc(Cl)cc1 ZINC000020802602 521278355 /nfs/dbraw/zinc/27/83/55/521278355.db2.gz IZPGHANTJVZKPQ-RTWAWAEBSA-N 0 0 439.943 4.851 40 0 IJABRN CCC(C)(C)NC(=O)[C@@H](c1cccs1)N(C(=O)c1csnn1)c1cccc(Cl)c1 ZINC000012870930 521339237 /nfs/dbraw/zinc/33/92/37/521339237.db2.gz UHYCXZMKFDXJNR-QGZVFWFLSA-N 0 0 449.001 4.946 40 0 IJABRN CCC(C)(C)NC(=O)[C@@H](c1cccs1)N(C(=O)c1csnn1)c1ccccc1C ZINC000012868263 521339971 /nfs/dbraw/zinc/33/99/71/521339971.db2.gz AXSWVWISQVBKPD-GOSISDBHSA-N 0 0 428.583 4.601 40 0 IJABRN CCC(C)(C)NC(=O)[C@H](c1ccccc1)N(C(=O)c1csnn1)c1cc(C)ccc1C ZINC000012869084 521345720 /nfs/dbraw/zinc/34/57/20/521345720.db2.gz YPUVIFVLHBUZRW-NRFANRHFSA-N 0 0 436.581 4.848 40 0 IJABRN CCC(C)(C)NC(=O)[C@H](c1cccs1)N(C(=O)c1csnn1)c1ccc(C)cc1 ZINC000012868560 521346137 /nfs/dbraw/zinc/34/61/37/521346137.db2.gz AXNJFDZFGXXOAY-SFHVURJKSA-N 0 0 428.583 4.601 40 0 IJABRN CCOC(=O)c1nnc2c(-c3ccc(OC)cc3)c(C)nn2c1CSc1ccc(C)cc1 ZINC000020633623 521606160 /nfs/dbraw/zinc/60/61/60/521606160.db2.gz GDBVTVZBCLEGFW-UHFFFAOYSA-N 0 0 448.548 4.886 40 0 IJABRN CCSc1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2cccs2)cc1 ZINC000022524808 521778295 /nfs/dbraw/zinc/77/82/95/521778295.db2.gz IMDZRWSAGMUXHW-UHFFFAOYSA-N 0 0 432.592 4.938 40 0 IJABRN CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C)c(C)c1 ZINC000224393345 521831892 /nfs/dbraw/zinc/83/18/92/521831892.db2.gz CMDLOGIVZPVVDH-DEOSSOPVSA-N 0 0 440.559 4.688 40 0 IJABRN CCc1ccccc1O[C@@H](C)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022513207 521922066 /nfs/dbraw/zinc/92/20/66/521922066.db2.gz ZPADUMKOPAXCEL-QFIPXVFZSA-N 0 0 428.576 4.950 40 0 IJABRN CC[C@H](NC(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O)c1ccc(C)cc1C ZINC000022342163 522385065 /nfs/dbraw/zinc/38/50/65/522385065.db2.gz REAXKLHGLSTKNJ-KRWDZBQOSA-N 0 0 443.396 4.644 40 0 IJABRN CC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1Cl)c1ccc(C)cc1 ZINC000044905054 522526296 /nfs/dbraw/zinc/52/62/96/522526296.db2.gz DYZIEHNPJNTQFV-QFIPXVFZSA-N 0 0 449.016 4.950 40 0 IJABRN CCc1nn2c(nnc(C(=O)Nc3cc(C)ccc3OC)c2C)c1-c1ccc(Cl)cc1 ZINC000020672678 522711812 /nfs/dbraw/zinc/71/18/12/522711812.db2.gz GIOGXBRJGOADOM-UHFFFAOYSA-N 0 0 435.915 4.885 40 0 IJABRN CCc1nn2c(nnc(C(=O)Nc3ccccc3C(F)(F)F)c2C)c1-c1ccccc1 ZINC000020633731 522713604 /nfs/dbraw/zinc/71/36/04/522713604.db2.gz CGDDQIVXQJILMH-UHFFFAOYSA-N 0 0 425.414 4.933 40 0 IJABRN CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 ZINC000020454719 522880351 /nfs/dbraw/zinc/88/03/51/522880351.db2.gz GYWUGSHQUUZZLU-QHCPKHFHSA-N 0 0 438.549 4.900 40 0 IJABRN CCn1cc(C(=O)N[C@H](C)c2ccc(OC)c(OC)c2)c(=O)c2cc(C(F)(F)F)ccc21 ZINC000022237032 523344265 /nfs/dbraw/zinc/34/42/65/523344265.db2.gz NPGPJRSDFKIXFT-CYBMUJFWSA-N 0 0 448.441 4.548 40 0 IJABRN CCc1c(C)sc2nc(C3CC3)nc(SCC(=O)Nc3ccc4c(c3)OCO4)c12 ZINC000012500103 523719860 /nfs/dbraw/zinc/71/98/60/523719860.db2.gz NHYFIEWGCVKMRS-UHFFFAOYSA-N 0 0 427.551 4.899 40 0 IJABRN CCc1cc(C(F)(F)F)n2nc([C@@H]3CCCCN3C(=O)Cc3cccc(OC)c3)cc2n1 ZINC000012230098 523778892 /nfs/dbraw/zinc/77/88/92/523778892.db2.gz BEHHXMHAPDPITL-IBGZPJMESA-N 0 0 446.473 4.615 40 0 IJABRN COc1ccc(C2(C(=O)N3CCC[C@H](c4ncncc4-c4ccncc4)C3)CCCC2)cc1 ZINC000012117185 523865018 /nfs/dbraw/zinc/86/50/18/523865018.db2.gz VZOZMNIVWLCEOK-NRFANRHFSA-N 0 0 442.563 4.765 40 0 IJABRN CC[C@H](C)N(Cc1nc(-c2ccc(C)cc2)no1)S(=O)(=O)c1cc(Cl)ccc1OC ZINC000022256602 523944403 /nfs/dbraw/zinc/94/44/03/523944403.db2.gz DDNJEHUEXXQETL-HNNXBMFYSA-N 0 0 449.960 4.696 40 0 IJABRN CCc1ccc(N(C(=O)c2csnn2)[C@@H](C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1 ZINC000012637320 523956594 /nfs/dbraw/zinc/95/65/94/523956594.db2.gz FZYOGONFDZTSKL-HXUWFJFHSA-N 0 0 440.544 4.542 40 0 IJABRN COc1ccc(CCNc2ncc(-c3ccsc3)c(-c3cccnc3OC)n2)cc1OC ZINC000012144384 523979701 /nfs/dbraw/zinc/97/97/01/523979701.db2.gz OVQZZWFLQRGEKG-UHFFFAOYSA-N 0 0 448.548 4.948 40 0 IJABRN C[C@@H](C(=O)N1c2ccccc2[C@@H](Nc2ccccc2)C[C@@H]1C)N1C(=O)c2ccccc2C1=O ZINC000012384990 524150552 /nfs/dbraw/zinc/15/05/52/524150552.db2.gz 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CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3Cl)C2=O)ccc1OC(C)=O ZINC000214060820 569255921 /nfs/dbraw/zinc/25/59/21/569255921.db2.gz BCLGNYBSYMAAMB-YBFXNURJSA-N 0 0 431.897 4.901 40 0 IJABRN Cc1ccccc1/C=C1/SC(=O)N(Cc2ccc(I)cc2)C1=O ZINC000215216491 569256405 /nfs/dbraw/zinc/25/64/05/569256405.db2.gz LOCBDKBNYJOXHK-MHWRWJLKSA-N 0 0 435.286 4.836 40 0 IJABRN COc1cc(OC)c(OC)cc1/C=C1/SC(=O)N(Cc2ccc(F)cc2Cl)C1=O ZINC000215133162 569256407 /nfs/dbraw/zinc/25/64/07/569256407.db2.gz HDDBDYWUOZMOFE-CNHKJKLMSA-N 0 0 437.876 4.741 40 0 IJABRN COC(=O)Cc1csc(NC(=O)/C=C/c2ccc(OCc3ccccc3Cl)cc2)n1 ZINC000062715579 569288654 /nfs/dbraw/zinc/28/86/54/569288654.db2.gz FJAIYQGMKPXVSU-DHZHZOJOSA-N 0 0 442.924 4.743 40 0 IJABRN O=c1c2ccccc2n2c(-c3cc(Br)cs3)nnc2n1Cc1ccccc1 ZINC000009252082 569294715 /nfs/dbraw/zinc/29/47/15/569294715.db2.gz OTWJSTYXSCLZFK-UHFFFAOYSA-N 0 0 437.322 4.584 40 0 IJABRN O=c1[nH]c2c(s1)[C@@H]1c3cc(Br)ccc3OC(=O)[C@@H]1[C@H](c1ccccc1)S2 ZINC000009380062 569295958 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ZINC000008742187 569472955 /nfs/dbraw/zinc/47/29/55/569472955.db2.gz NICXPUZJHLHPHP-OXQOHEQNSA-N 0 0 433.430 4.724 40 0 IJABRN CC(C)(C)Nc1nc(Nc2ccc(I)cc2Cl)cc(C2CC2)n1 ZINC000328976708 569583005 /nfs/dbraw/zinc/58/30/05/569583005.db2.gz FPNQXXMWAANFHA-UHFFFAOYSA-N 0 0 442.732 5.566 40 0 IJABRN CC(C)[C@H](CO)Nc1nc(Nc2cccc(SC(F)(F)F)c2)cc(-c2cccnc2)n1 ZINC000329038167 569583437 /nfs/dbraw/zinc/58/34/37/569583437.db2.gz RRRDZGLEMGNCLC-SFHVURJKSA-N 0 0 449.502 5.323 40 0 IJABRN COc1cc2sc(NC(=S)NC(=O)c3cccc(OC(C)C)c3)nc2cc1Cl ZINC000032127353 569584417 /nfs/dbraw/zinc/58/44/17/569584417.db2.gz DCNOZRJJOQFQBX-UHFFFAOYSA-N 0 0 435.958 4.872 40 0 IJABRN C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NC(=O)NC4CCCCC4)nc3[C@@H](C)[C@H]21 ZINC000003839953 291392442 /nfs/dbraw/zinc/39/24/42/291392442.db2.gz BLYMLEQTFQJEIZ-MJWZIVSWSA-N 0 0 431.602 4.851 40 0 biogenic,in-vitro IJABRN CCN(CC)C(=O)C[C@H]1CC2(CCN(C(=O)c3ccc(C)cc3)CC2)Oc2ccccc21 ZINC000096243240 193942329 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IJABRN COc1ccc(NC(=O)c2cccc(N3C(=O)N[C@H]4C[C@]3(C)Oc3ccccc34)c2)cc1 ZINC000008680373 132290122 /nfs/dbraw/zinc/29/01/22/132290122.db2.gz HSBLQPSTOBUDTJ-OFVILXPXSA-N 0 0 429.476 4.717 40 0 IJABRN CC(C)(C)NC(=O)[C@@H](c1ccccc1F)N(C(=O)c1csnn1)c1ccccc1Cl ZINC000012870881 518746566 /nfs/dbraw/zinc/74/65/66/518746566.db2.gz VSHPUDOEMQQEEX-GOSISDBHSA-N 0 0 446.935 4.633 40 0 IJABRN CC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1csnn1)c1ccc(Cl)cc1 ZINC000012870374 518748091 /nfs/dbraw/zinc/74/80/91/518748091.db2.gz DRNDRDZLVUJFHN-SFHVURJKSA-N 0 0 446.935 4.633 40 0 IJABRN CC(C)(C)c1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@@H]1CCCN(C(=O)Cc3ccccc3F)C1)N2 ZINC000012181845 519007426 /nfs/dbraw/zinc/00/74/26/519007426.db2.gz LNMUEEMBKRNFLK-NZSAHSFTSA-N 0 0 448.533 4.791 40 0 IJABRN CC(C)(C)c1cc2n(n1)[C@@H](C(F)F)C[C@@H](C1CCN(C(=O)c3ccccc3F)CC1)N2 ZINC000019084177 519007897 /nfs/dbraw/zinc/00/78/97/519007897.db2.gz DWIOIARCDQYILC-ZWKOTPCHSA-N 0 0 434.506 4.863 40 0 IJABRN CC(C)C[C@H](NC(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O)c1ccccc1 ZINC000044886454 519383930 /nfs/dbraw/zinc/38/39/30/519383930.db2.gz DPDPABBTFPTVGM-KRWDZBQOSA-N 0 0 443.396 4.663 40 0 IJABRN CC(C)Cn1nc([C@H](Cc2ccccc2)NC(=O)c2ccc3c(c2)OCO3)c2cccnc21 ZINC000012236290 519533201 /nfs/dbraw/zinc/53/32/01/519533201.db2.gz GULPMYYLRHTGRQ-NRFANRHFSA-N 0 0 442.519 4.530 40 0 IJABRN CC(C)c1ccc(-n2nc3ccc(NC(=O)c4cncc(Br)c4)cc3n2)cc1 ZINC000020610590 519834194 /nfs/dbraw/zinc/83/41/94/519834194.db2.gz BXCCSZSRZIIUGO-UHFFFAOYSA-N 0 0 436.313 4.954 40 0 IJABRN CC(C)c1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000022379868 519837051 /nfs/dbraw/zinc/83/70/51/519837051.db2.gz GOBDZPAKZXXJOP-UHFFFAOYSA-N 0 0 444.503 4.922 40 0 IJABRN CC(C)c1ccccc1N(CC(=O)Nc1ccc(OC2CCCC2)cc1)S(C)(=O)=O ZINC000022401555 519844202 /nfs/dbraw/zinc/84/42/02/519844202.db2.gz OXENMNXDUFWKCI-UHFFFAOYSA-N 0 0 430.570 4.536 40 0 IJABRN CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccc(C(F)(F)F)cc2)n2ncnc2N1 ZINC000020423865 520804002 /nfs/dbraw/zinc/80/40/02/520804002.db2.gz WNIGWIJLIGQRDX-QGZVFWFLSA-N 0 0 433.821 4.878 40 0 IJABRN CCOc1ccc(N(CC(=O)Nc2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 ZINC000016691653 521025703 /nfs/dbraw/zinc/02/57/03/521025703.db2.gz VCBSAAZGDWVGJR-UHFFFAOYSA-N 0 0 444.940 4.573 40 0 IJABRN CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1ccc(Cl)cc1 ZINC000020802605 521091373 /nfs/dbraw/zinc/09/13/73/521091373.db2.gz IZPGHANTJVZKPQ-SFTDATJTSA-N 0 0 439.943 4.851 40 0 IJABRN CCC(C)(C)NC(=O)[C@@H](c1cccs1)N(C(=O)c1csnn1)c1cccc(C)c1C ZINC000012868867 521338393 /nfs/dbraw/zinc/33/83/93/521338393.db2.gz UJUFYKDUVWFAGA-LJQANCHMSA-N 0 0 442.610 4.909 40 0 IJABRN CCC(C)(C)NC(=O)[C@H](c1cccs1)N(C(=O)c1csnn1)c1cc(C)cc(C)c1 ZINC000012869413 521346055 /nfs/dbraw/zinc/34/60/55/521346055.db2.gz UGTRDVBLDRPNSB-IBGZPJMESA-N 0 0 442.610 4.909 40 0 IJABRN CCC(C)(C)NC(=O)[C@H](c1ccccc1)N(Cc1ccc(C)cc1)C(=O)c1csnn1 ZINC000012872228 521346294 /nfs/dbraw/zinc/34/62/94/521346294.db2.gz FTIIXYKVVPNKGA-NRFANRHFSA-N 0 0 436.581 4.535 40 0 IJABRN CCOc1ccccc1NC(=O)c1nnc2c(-c3ccc(Cl)cc3)c(CC)nn2c1C ZINC000020672702 521551728 /nfs/dbraw/zinc/55/17/28/521551728.db2.gz IHBHLTCLQMVWQB-UHFFFAOYSA-N 0 0 435.915 4.967 40 0 IJABRN CC[C@H](C)Oc1cccc(C(=O)Nc2ccc(N3CCOCC3)c(Br)c2)c1 ZINC000020611625 521773952 /nfs/dbraw/zinc/77/39/52/521773952.db2.gz LUOGTOHTTIKLCA-HNNXBMFYSA-N 0 0 433.346 4.715 40 0 IJABRN COc1cc(C)ccc1OCC(=O)N1CCC[C@H](c2cc3nc(C(F)(F)F)ccc3[nH]2)C1 ZINC000019134232 522277214 /nfs/dbraw/zinc/27/72/14/522277214.db2.gz XDGOBDPJTWMRQR-HNNXBMFYSA-N 0 0 447.457 4.684 40 0 IJABRN CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccc(C)cc1 ZINC000020455376 522786094 /nfs/dbraw/zinc/78/60/94/522786094.db2.gz VBEXSNREGWFKPM-HXUWFJFHSA-N 0 0 434.989 4.704 40 0 IJABRN CC[C@@H](Oc1ccccc1)C(=O)Nc1ccccc1SCc1cc(=O)n2oc(C)cc2n1 ZINC000041085585 523056386 /nfs/dbraw/zinc/05/63/86/523056386.db2.gz DNDHVOLQONUMMH-HXUWFJFHSA-N 0 0 449.532 4.684 40 0 IJABRN 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ZINC000409004122 556917285 /nfs/dbraw/zinc/91/72/85/556917285.db2.gz WQTFTSADPMVISE-QHCPKHFHSA-N 0 0 431.467 4.783 40 0 IJABRN O=C1N/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C(=O)N1Cc1ccc(F)cc1 ZINC000409010250 556917724 /nfs/dbraw/zinc/91/77/24/556917724.db2.gz BFRUNMHLPHWNQI-WOJGMQOQSA-N 0 0 434.452 4.539 40 0 IJABRN Cc1nn(Cc2ccccc2)c(C)c1CCC(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1 ZINC000072346713 556917981 /nfs/dbraw/zinc/91/79/81/556917981.db2.gz MFFUTJJNRDFWSV-DEOSSOPVSA-N 0 0 427.552 4.721 40 0 IJABRN Cc1ccc(CN(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000409012105 556918396 /nfs/dbraw/zinc/91/83/96/556918396.db2.gz IVBDVBHUIOTJST-UHFFFAOYSA-N 0 0 440.609 4.501 40 0 IJABRN Cc1ccc(CN(CC(=O)Nc2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 ZINC000409013528 556920077 /nfs/dbraw/zinc/92/00/77/556920077.db2.gz NRGUOAFHLOYUMD-UHFFFAOYSA-N 0 0 446.931 4.617 40 0 IJABRN CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(O[C@@H](C)CC)c(OC)c2)C1=O ZINC000409014360 556920200 /nfs/dbraw/zinc/92/02/00/556920200.db2.gz OZMDQBCENRWMGV-ATARQRRYSA-N 0 0 441.933 4.514 40 0 IJABRN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)Cc2ccccc2)cc1 ZINC000409017214 556921622 /nfs/dbraw/zinc/92/16/22/556921622.db2.gz FFUQWAQVHKDMIQ-UHFFFAOYSA-N 0 0 446.931 4.617 40 0 IJABRN Cc1ccc(C)c(NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 ZINC000409022981 556923198 /nfs/dbraw/zinc/92/31/98/556923198.db2.gz BFJHIEIUNMKRMH-IBGZPJMESA-N 0 0 438.549 4.889 40 0 IJABRN O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(Cl)cc1 ZINC000409023666 556923542 /nfs/dbraw/zinc/92/35/42/556923542.db2.gz BACVIDAYOANTIO-UHFFFAOYSA-N 0 0 449.359 4.505 40 0 IJABRN CC(=O)N1CC[C@H](c2c3ccccc3sc2C(=O)NCCOc2ccc(C)cc2C)C1 ZINC000072352587 556924758 /nfs/dbraw/zinc/92/47/58/556924758.db2.gz YTMGMAZELFGQES-IBGZPJMESA-N 0 0 436.577 4.663 40 0 IJABRN CC(=O)N1CC[C@H](c2c3ccccc3sc2C(=O)N(C)CCOc2ccccc2F)C1 ZINC000072352614 556924873 /nfs/dbraw/zinc/92/48/73/556924873.db2.gz NLMINTFKINULEM-KRWDZBQOSA-N 0 0 440.540 4.527 40 0 IJABRN Cc1cccc(NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1C ZINC000409029113 556924898 /nfs/dbraw/zinc/92/48/98/556924898.db2.gz WFVWOCADOQQGTM-IBGZPJMESA-N 0 0 438.549 4.889 40 0 IJABRN COc1cc2c(cc1CN1CCC[C@@H]1c1ccc(Nc3ncccc3C)cn1)OCCO2 ZINC000072353197 556926085 /nfs/dbraw/zinc/92/60/85/556926085.db2.gz JFGKIXDKESOQJL-OAQYLSRUSA-N 0 0 432.524 4.646 40 0 IJABRN Cc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)c2ccc(C)cc2C)cc1 ZINC000409026749 556926176 /nfs/dbraw/zinc/92/61/76/556926176.db2.gz WXGGTSRNAXJSRG-UHFFFAOYSA-N 0 0 440.609 4.814 40 0 IJABRN Cc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)c2ccc(Cl)cc2)cc1 ZINC000409026769 556926210 /nfs/dbraw/zinc/92/62/10/556926210.db2.gz XSCPNJJKDFUNLX-UHFFFAOYSA-N 0 0 447.000 4.850 40 0 IJABRN Cc1cc(C)cc(N(CC(=O)Nc2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 ZINC000409026930 556926396 /nfs/dbraw/zinc/92/63/96/556926396.db2.gz IFDHINLALFZANX-UHFFFAOYSA-N 0 0 446.931 4.930 40 0 IJABRN Cc1cc(Cl)ccc1N(CC(=O)Nc1cccc(F)c1)S(=O)(=O)c1ccccc1 ZINC000409026844 556926415 /nfs/dbraw/zinc/92/64/15/556926415.db2.gz ZTMTWSDLYXQSOE-UHFFFAOYSA-N 0 0 432.904 4.622 40 0 IJABRN COc1ccc(Cc2cc(C)nc([C@H]3CCCN(C(=O)c4n[nH]c5c4CCCC5)C3)c2)cc1 ZINC000072354021 556928627 /nfs/dbraw/zinc/92/86/27/556928627.db2.gz RHZVVERECWCXFG-NRFANRHFSA-N 0 0 444.579 4.611 40 0 IJABRN CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(C)cc2)N(C)C1=S ZINC000409036772 556928742 /nfs/dbraw/zinc/92/87/42/556928742.db2.gz BIMGDHKQANXHKI-PDGQHHTCSA-N 0 0 445.382 4.756 40 0 IJABRN Nc1ncc(-c2ccc(C(F)(F)F)cc2)c([C@@H]2CCCN2C(=O)Cc2ccc(F)cc2)n1 ZINC000072354815 556930163 /nfs/dbraw/zinc/93/01/63/556930163.db2.gz IQKKFMFJLVRUBC-IBGZPJMESA-N 0 0 444.432 4.790 40 0 IJABRN Cc1ccnc(Nc2cc([C@H]3CCCN(C(=O)c4cc5ccccc5[nH]4)C3)nc(C)n2)c1 ZINC000072355968 556930556 /nfs/dbraw/zinc/93/05/56/556930556.db2.gz BIJJXDMGVAFCHU-IBGZPJMESA-N 0 0 426.524 4.733 40 0 IJABRN CN(C)C(=O)c1sc2ccccc2c1C[C@H]1CCCCN1C(=O)Cc1cccc(F)c1 ZINC000072370546 556935286 /nfs/dbraw/zinc/93/52/86/556935286.db2.gz JUQYFMNWAOLENM-LJQANCHMSA-N 0 0 438.568 4.909 40 0 IJABRN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)Cc2ccc(F)cc2)cc1 ZINC000409058719 556935894 /nfs/dbraw/zinc/93/58/94/556935894.db2.gz KPZIQJMMTMGJOT-UHFFFAOYSA-N 0 0 446.931 4.617 40 0 IJABRN COC(C)(C)C(=O)N1CCCCC[C@H]1Cc1c2ccccc2sc1C(=O)NC(C)C ZINC000072370709 556935966 /nfs/dbraw/zinc/93/59/66/556935966.db2.gz ZNGPBCMXPABQET-KRWDZBQOSA-N 0 0 430.614 4.778 40 0 IJABRN CCCc1cc(C(=O)N2CCCCC[C@H]2Cc2c3ccccc3sc2C(=O)NC)no1 ZINC000072370744 556936362 /nfs/dbraw/zinc/93/63/62/556936362.db2.gz XRFGKAYJWARKRF-INIZCTEOSA-N 0 0 439.581 4.829 40 0 IJABRN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(C)c2)Cc2cccc(C)c2)cc1 ZINC000409063465 556940636 /nfs/dbraw/zinc/94/06/36/556940636.db2.gz LIANTHOCUUJBJK-UHFFFAOYSA-N 0 0 436.577 4.750 40 0 IJABRN COc1ccc(OCc2nnc(SCc3nnc(-c4ccc(Cl)cc4)o3)o2)cc1 ZINC000019929334 556947441 /nfs/dbraw/zinc/94/74/41/556947441.db2.gz WVMCBFWFMZAJPO-UHFFFAOYSA-N 0 0 430.873 4.653 40 0 IJABRN CCn1c(SCc2nnc(-c3cccc(C)c3)o2)nnc1-c1ccc(NC(C)=O)cc1 ZINC000019929368 556947644 /nfs/dbraw/zinc/94/76/44/556947644.db2.gz MDIHCLKLKJLAMR-UHFFFAOYSA-N 0 0 434.525 4.574 40 0 IJABRN Cc1[nH]c2cccc(C(=O)N3CCC(c4ccc(C(=O)N5CCCCC5)cn4)CC3)c2c1C ZINC000072374413 556947956 /nfs/dbraw/zinc/94/79/56/556947956.db2.gz BWAOHCWGGOZPLJ-UHFFFAOYSA-N 0 0 444.579 4.826 40 0 IJABRN Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCc3ccccc3C)c2)cc1 ZINC000019932853 556949429 /nfs/dbraw/zinc/94/94/29/556949429.db2.gz ZUSRHHYXVNIOPZ-UHFFFAOYSA-N 0 0 428.941 4.688 40 0 IJABRN Cc1nccn1-c1ccccc1CNC(=O)COc1ccc(C(C)C)cc1Br ZINC000019933036 556949593 /nfs/dbraw/zinc/94/95/93/556949593.db2.gz GIBSQGCCKPRNNR-UHFFFAOYSA-N 0 0 442.357 4.762 40 0 IJABRN CCc1nnc(Nc2cccc([C@H]3CCCN3C(=O)Cn3c(C)cc4ccccc43)n2)s1 ZINC000072375422 556951330 /nfs/dbraw/zinc/95/13/30/556951330.db2.gz KOAUPXDEMRFJBZ-HXUWFJFHSA-N 0 0 446.580 4.866 40 0 IJABRN CCc1nnc(Nc2cccc([C@@H]3CCCN3C(=O)COc3c(C)cccc3C)n2)s1 ZINC000072375573 556951870 /nfs/dbraw/zinc/95/18/70/556951870.db2.gz JEKHZINVGPMGTB-SFHVURJKSA-N 0 0 437.569 4.598 40 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556955928 /nfs/dbraw/zinc/95/59/28/556955928.db2.gz VQAGIGPCEIKNGG-QFIPXVFZSA-N 0 0 444.922 4.849 40 0 IJABRN CC(C)(C)[C@@H]1CCC2=C(C1)[C@](O)(C(F)(F)F)N(C(=O)c1ccccc1Br)N2 ZINC000409101914 556956069 /nfs/dbraw/zinc/95/60/69/556956069.db2.gz XCJYLWIJGKVXBC-BVRBVLIYSA-N 0 0 447.295 4.974 40 0 IJABRN COCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc(C)c3)c(OC)c2)C1=O ZINC000409123423 556962453 /nfs/dbraw/zinc/96/24/53/556962453.db2.gz BTFJNTWDHOTREZ-XDHOZWIPSA-N 0 0 447.940 4.919 40 0 IJABRN CCOc1c(I)cc(/C=C2/c3ccccc3N(CC)C2=O)cc1OC ZINC000409115215 556962658 /nfs/dbraw/zinc/96/26/58/556962658.db2.gz KMRZXEKFKPTGDC-GDNBJRDFSA-N 0 0 449.288 4.606 40 0 IJABRN O=C(Cn1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c2ccccc21)N1CCCC1 ZINC000409128739 556966715 /nfs/dbraw/zinc/96/67/15/556966715.db2.gz UCMOHMQYOHGVPR-STZFKDTASA-N 0 0 431.517 4.505 40 0 IJABRN O=C(CC1CCCCC1)N1CCC[C@@H](c2nn(CCOc3ccccc3)c3nccnc23)C1 ZINC000072395886 556968296 /nfs/dbraw/zinc/96/82/96/556968296.db2.gz XURCDUMSQBTIBB-OAQYLSRUSA-N 0 0 447.583 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COc1cc2c(cc1OC)CN(c1cc(C3CC3)nc(Nc3cccc(Cl)c3)n1)CC2 ZINC000329038184 569584398 /nfs/dbraw/zinc/58/43/98/569584398.db2.gz RSDGOOFREQQGHK-UHFFFAOYSA-N 0 0 436.943 5.331 40 0 IJABRN CC(=O)OC[C@@]1(C)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(C=C4C)[C@@H](OC(C)=O)C[C@H]12 ZINC000085341139 291387453 /nfs/dbraw/zinc/38/74/53/291387453.db2.gz ZBKKRIKPUBNSTL-BWDXDLCNSA-N 0 0 446.584 4.602 40 0 biogenic,in-vitro IJABRN CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](COc3ccc4ccc(=O)oc4c3)[C@](C)(O)CC[C@@H]2C1(C)C ZINC000006073947 291387670 /nfs/dbraw/zinc/38/76/70/291387670.db2.gz RIPKCRCUFJSKKD-HRNWHPSISA-N 0 0 442.552 4.707 40 0 biogenic,in-man IJABRN COc1ccc(C(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)ccc(-c4ccc(SC)cc4)c23)cc1 ZINC000004237464 291391361 /nfs/dbraw/zinc/39/13/61/291391361.db2.gz CMVPOJXQNCYJJF-FXAWDEMLSA-N 0 0 446.572 4.505 40 0 biogenic,in-vitro IJABRN CC[C@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)CC[C@H]1CC(=O)NCc1ccco1 ZINC000005414858 291390138 /nfs/dbraw/zinc/39/01/38/291390138.db2.gz 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556567832 /nfs/dbraw/zinc/56/78/32/556567832.db2.gz LYNKFWPRYSTEFU-UHFFFAOYSA-N 0 0 435.760 4.605 40 0 IJABRN COc1ccc(NC(=S)NC(=O)c2cc3ccccc3cc2OC)cc1Br ZINC000016226689 556592840 /nfs/dbraw/zinc/59/28/40/556592840.db2.gz FDKGRHFDUDVNDF-UHFFFAOYSA-N 0 0 445.338 4.746 40 0 IJABRN Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c(C)c1 ZINC000016267512 556595873 /nfs/dbraw/zinc/59/58/73/556595873.db2.gz CVHQGLJIWWSVNH-UHFFFAOYSA-N 0 0 448.894 4.543 40 0 IJABRN O=C(c1cc2cc(Cl)cc(Cl)c2oc1=O)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000036636273 556599248 /nfs/dbraw/zinc/59/92/48/556599248.db2.gz VIYDVTVIZPPFDB-QPJJXVBHSA-N 0 0 443.330 4.571 40 0 IJABRN Cc1nnc(SCc2ccccc2)n1NC(=O)c1ccc(OCc2ccccc2)cc1 ZINC000016363394 556603097 /nfs/dbraw/zinc/60/30/97/556603097.db2.gz OSVZYJFHHHMXKH-UHFFFAOYSA-N 0 0 430.533 4.842 40 0 IJABRN O=c1[nH]c2ccccc2n1CCCSc1nc(-c2cc3ccccc3oc2=O)cs1 ZINC000016525680 556614322 /nfs/dbraw/zinc/61/43/22/556614322.db2.gz QCENYIBCSFFNOK-UHFFFAOYSA-N 0 0 435.530 4.742 40 0 IJABRN 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/nfs/dbraw/zinc/63/14/04/556631404.db2.gz CLIFWFCUIUSCPX-OAQYLSRUSA-N 0 0 445.910 4.510 40 0 IJABRN O=C1[C@H]2[C@H](ON(c3ccccc3)[C@@H]2c2ccccc2)C(=O)N1c1ccc(Br)cc1 ZINC000100982671 556633982 /nfs/dbraw/zinc/63/39/82/556633982.db2.gz YXEPNMZUECRAEI-NJYVYQBISA-N 0 0 449.304 4.500 40 0 IJABRN CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4)[C@@H]3C2=O)cc1 ZINC000101096363 556664734 /nfs/dbraw/zinc/66/47/34/556664734.db2.gz VVVMRLYSMZETSR-VABKMULXSA-N 0 0 448.906 4.790 40 0 IJABRN COc1ccc([C@@H](C)NC(=O)COc2ccc(C(C)C)cc2Br)cc1OC ZINC000044849912 556670553 /nfs/dbraw/zinc/67/05/53/556670553.db2.gz DJKRALXTATXICB-CQSZACIVSA-N 0 0 436.346 4.846 40 0 IJABRN CC[C@@H](NC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1)c1ccc(OC)c(OC)c1 ZINC000044856846 556672626 /nfs/dbraw/zinc/67/26/26/556672626.db2.gz KLFDLRGMHZMKLF-OAQYLSRUSA-N 0 0 448.966 4.976 40 0 IJABRN CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000044880076 556673955 /nfs/dbraw/zinc/67/39/55/556673955.db2.gz VWKUGJZMMLATPP-IBGZPJMESA-N 0 0 439.002 4.634 40 0 IJABRN Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cccc(Cl)c3)cc2)cc1 ZINC000044885746 556675573 /nfs/dbraw/zinc/67/55/73/556675573.db2.gz BTAXHCOZALUCPE-INIZCTEOSA-N 0 0 444.940 4.855 40 0 IJABRN CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 ZINC000044885829 556675628 /nfs/dbraw/zinc/67/56/28/556675628.db2.gz ZUJCHXNEVTYPLR-QFIPXVFZSA-N 0 0 442.512 4.731 40 0 IJABRN Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cccc(C)c3C)cc2)cc1 ZINC000044903779 556679091 /nfs/dbraw/zinc/67/90/91/556679091.db2.gz ONGKYLPYEXUJTL-IBGZPJMESA-N 0 0 438.549 4.819 40 0 IJABRN COc1ccccc1[C@H]1c2c(O)n(-c3cccc(Cl)c3C)c(O)c2ON1c1ccccc1 ZINC000017835808 556679605 /nfs/dbraw/zinc/67/96/05/556679605.db2.gz LBRWZPVCECDHRK-VABKMULXSA-N 0 0 448.906 4.708 40 0 IJABRN CCOC(=O)c1cc(I)c(OCc2ccc(Cl)cc2)c(OC)c1 ZINC000226361310 556685132 /nfs/dbraw/zinc/68/51/32/556685132.db2.gz JYMSKUQUSNDILK-UHFFFAOYSA-N 0 0 446.668 4.709 40 0 IJABRN O=S(=O)(c1ccc(I)cc1)N(C1CCCCC1)C1CCCCC1 ZINC000226855469 556685657 /nfs/dbraw/zinc/68/56/57/556685657.db2.gz KKKZVGDHPHRPHF-UHFFFAOYSA-N 0 0 447.382 4.947 40 0 IJABRN COC(=O)c1c(C)c(C(=O)Nc2ccccc2F)sc1NC(=O)c1ccccc1C ZINC000000676533 556690523 /nfs/dbraw/zinc/69/05/23/556690523.db2.gz YBFOFDMLDNDIDJ-UHFFFAOYSA-N 0 0 426.469 4.795 40 0 IJABRN COC(=O)c1c(C)c(C(=O)Nc2cccc(Cl)c2)sc1NC(=O)Cc1ccccc1 ZINC000000676494 556690566 /nfs/dbraw/zinc/69/05/66/556690566.db2.gz PPCDXGZWKWARAL-UHFFFAOYSA-N 0 0 442.924 4.930 40 0 IJABRN COc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2cccc(C)c2)cc1 ZINC000000786308 556694928 /nfs/dbraw/zinc/69/49/28/556694928.db2.gz UUXJCEGEIVGCQC-UHFFFAOYSA-N 0 0 444.560 4.906 40 0 IJABRN Cc1cc(Br)cc(C)c1NC(=O)c1ccc(I)cc1 ZINC000048194314 556696949 /nfs/dbraw/zinc/69/69/49/556696949.db2.gz MZIXQKBFNDKLCV-UHFFFAOYSA-N 0 0 430.083 4.923 40 0 IJABRN CC(C)(C)[C@H]1C[C@H](C(F)(F)F)n2nc([C@@H]3CCCN(C(=O)c4ccccn4)C3)cc2N1 ZINC000019082296 556697395 /nfs/dbraw/zinc/69/73/95/556697395.db2.gz YFGIYBBEGZATNI-ZTFGCOKTSA-N 0 0 435.494 4.632 40 0 IJABRN CC(C)(C(=O)N1CCO[C@@H](c2cccc(Cc3ccccc3F)n2)C1)c1cccc(F)c1 ZINC000257204833 556701559 /nfs/dbraw/zinc/70/15/59/556701559.db2.gz AWLWLEHCOHXRFR-XMMPIXPASA-N 0 0 436.502 4.828 40 0 IJABRN O=C(c1ccccc1-c1ccccc1)N1CC[C@@]2(CN(Cc3ccc(F)cc3)C(=O)O2)C1 ZINC000257323439 556704533 /nfs/dbraw/zinc/70/45/33/556704533.db2.gz WKEFVCNHZFPGGT-SANMLTNESA-N 0 0 430.479 4.730 40 0 IJABRN O=C(Cc1ccc(-c2ccccc2)cc1)N1C[C@@H](c2cccc(F)c2)[C@]2(C1)CCCC(=O)N2 ZINC000257326723 556705231 /nfs/dbraw/zinc/70/52/31/556705231.db2.gz WYJFUBYWYHFWGS-LBNVMWSVSA-N 0 0 442.534 4.700 40 0 IJABRN O=C(c1ccnc(Cc2cccc(F)c2)c1)N1CCC[C@@]2(C[C@@H](Oc3ccccc3)CO2)C1 ZINC000257330890 556705586 /nfs/dbraw/zinc/70/55/86/556705586.db2.gz XQLJLCRNNSYWBX-XNMGPUDCSA-N 0 0 446.522 4.654 40 0 IJABRN Cc1ccc(CC(=O)N2CCC[C@H]([C@@H]3C[C@H](C(F)F)n4nc(C(C)(C)C)cc4N3)C2)cc1 ZINC000019209427 556708538 /nfs/dbraw/zinc/70/85/38/556708538.db2.gz QFQBFFLJICSGML-SLFFLAALSA-N 0 0 444.570 4.961 40 0 IJABRN Cc1ccccc1-c1cccc(CC2(C(=O)N(C)C)CCN(C(=O)c3ccncc3)CC2)c1 ZINC000257245978 556711018 /nfs/dbraw/zinc/71/10/18/556711018.db2.gz IRYJYLUWOKPAEU-UHFFFAOYSA-N 0 0 441.575 4.610 40 0 IJABRN Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@@H]1CCCN(C(=O)[C@H](C)Oc3ccc(C)c(C)c3)C1)N2 ZINC000019214147 556711124 /nfs/dbraw/zinc/71/11/24/556711124.db2.gz PEMQDTJGQKLLKZ-IZZBFERCSA-N 0 0 446.542 4.505 40 0 IJABRN Cc1ccccc1-c1ccccc1CC1(C(=O)NC(C)C)CCN(C(=O)[C@H]2C[C@H]2C)CC1 ZINC000257260180 556712261 /nfs/dbraw/zinc/71/22/61/556712261.db2.gz LBQWZXAUCXQDJO-BWKNWUBXSA-N 0 0 432.608 4.994 40 0 IJABRN Cc1ccc(-c2nnc([C@H]3CCCN3S(=O)(=O)c3ccc(Cl)c(Cl)c3)o2)s1 ZINC000019217789 556713147 /nfs/dbraw/zinc/71/31/47/556713147.db2.gz IMYYGTBZTJPPFO-CQSZACIVSA-N 0 0 444.365 4.939 40 0 IJABRN CS(=O)(=O)c1ccc(CN2CC[C@@H](Nc3ccccc3)[C@@H](Cc3ccccc3)C2)cc1 ZINC000257279823 556714925 /nfs/dbraw/zinc/71/49/25/556714925.db2.gz OIIUXCJYDVHNPJ-JYFHCDHNSA-N 0 0 434.605 4.635 40 0 IJABRN Cc1cccc(C(=O)NCc2ccc(-c3n[nH]cc3C(=O)N(C)Cc3ccccc3)cc2)c1 ZINC000019234434 556718463 /nfs/dbraw/zinc/71/84/63/556718463.db2.gz GRGRAFCULSWEEZ-UHFFFAOYSA-N 0 0 438.531 4.587 40 0 IJABRN COc1ccc([C@@H]2Oc3ccccc3C3=Nc4ncnn4[C@H](c4ccccc4)C32)cc1OC ZINC000000843537 556720869 /nfs/dbraw/zinc/72/08/69/556720869.db2.gz QPORURBHTOPERQ-RPBOFIJWSA-N 0 0 438.487 4.508 40 0 IJABRN Cc1cnccc1C(=O)N1CCC[C@@H]([C@@H]2C[C@H](C(F)(F)F)n3nc(C(C)(C)C)cc3N2)C1 ZINC000019239416 556724796 /nfs/dbraw/zinc/72/47/96/556724796.db2.gz MLVLJCPNYRYWQW-HHXXYDBFSA-N 0 0 449.521 4.724 40 0 IJABRN Cc1ccc2cc(CN(C[C@H]3CCCO3)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2c1C ZINC000000874674 556728276 /nfs/dbraw/zinc/72/82/76/556728276.db2.gz UQKLDDWQYVRKIN-OAQYLSRUSA-N 0 0 439.556 4.662 40 0 IJABRN Cn1cc(Cl)c([C@H]2CCCCCN2C(=O)c2cc3nc(C4CC4)cc(C(F)F)n3n2)n1 ZINC000019290025 556729846 /nfs/dbraw/zinc/72/98/46/556729846.db2.gz IIIVZWLXNJZIGK-MRXNPFEDSA-N 0 0 448.905 4.689 40 0 IJABRN COc1ccc(OC)c(-c2csc(N(C[C@@H]3CCCO3)C(=O)Cc3ccccc3)n2)c1 ZINC000000881106 556732343 /nfs/dbraw/zinc/73/23/43/556732343.db2.gz JDBCESQRTMGRJD-IBGZPJMESA-N 0 0 438.549 4.582 40 0 IJABRN CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=S)Nc3ccccc3)cc2c1 ZINC000000883209 556733679 /nfs/dbraw/zinc/73/36/79/556733679.db2.gz XYCKJRYIHCEANJ-UHFFFAOYSA-N 0 0 433.533 4.919 40 0 IJABRN O=C(C1CCC1)N1CCC[C@@H](c2nc(Nc3cccc(F)c3)cc(-c3ccncc3)n2)C1 ZINC000019294069 556733717 /nfs/dbraw/zinc/73/37/17/556733717.db2.gz PJRHUWYHQMTDBZ-LJQANCHMSA-N 0 0 431.515 4.927 40 0 IJABRN O=C(C1CCC1)N1CCC(c2nc(Nc3cccc(F)c3)cc(-c3cccnc3)n2)CC1 ZINC000019294172 556734160 /nfs/dbraw/zinc/73/41/60/556734160.db2.gz QNTXQIKICDSFGB-UHFFFAOYSA-N 0 0 431.515 4.927 40 0 IJABRN COc1cccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N(C)C4CCCCC4)c3N2)c1 ZINC000000884216 556734296 /nfs/dbraw/zinc/73/42/96/556734296.db2.gz CRYVPNMIADEVKM-RTBURBONSA-N 0 0 436.478 4.957 40 0 IJABRN Cc1cccc(NC(=S)N(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C[C@H]2CCCO2)c1 ZINC000000884924 556734760 /nfs/dbraw/zinc/73/47/60/556734760.db2.gz QSZTYOAVCAYHAF-OAQYLSRUSA-N 0 0 435.593 4.831 40 0 IJABRN COc1ccc2cc(CN(Cc3cccs3)C(=S)NCc3ccccc3)c(=O)[nH]c2c1 ZINC000000884783 556735836 /nfs/dbraw/zinc/73/58/36/556735836.db2.gz IYJVBWFNFVFUPQ-UHFFFAOYSA-N 0 0 449.601 4.675 40 0 IJABRN Cc1ccc(NC(=S)N(Cc2cc3cc(C)ccc3[nH]c2=O)C[C@@H]2CCCO2)c(C)c1 ZINC000000885035 556736056 /nfs/dbraw/zinc/73/60/56/556736056.db2.gz YHJDBDODWMZOEY-NRFANRHFSA-N 0 0 435.593 4.831 40 0 IJABRN CCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1cc2ccccc2cc1O ZINC000000896775 556741108 /nfs/dbraw/zinc/74/11/08/556741108.db2.gz XAWMINFRHKXSGR-UHFFFAOYSA-N 0 0 430.533 4.505 40 0 IJABRN O=S(=O)(c1ccc(-c2nnc(SCc3ccc(Cl)cc3)o2)cc1)N1CCCCC1 ZINC000000901057 556741921 /nfs/dbraw/zinc/74/19/21/556741921.db2.gz UPLVGBMNWVZRCW-UHFFFAOYSA-N 0 0 449.985 4.857 40 0 IJABRN O=C(c1ccccc1F)N1CCc2nc(-c3ccncc3)nc(Nc3ccccc3F)c2C1 ZINC000019347643 556743177 /nfs/dbraw/zinc/74/31/77/556743177.db2.gz ZRYYYVRBDGKKRP-UHFFFAOYSA-N 0 0 443.457 4.759 40 0 IJABRN O=C(C1[C@@H]2CCCC[C@H]12)N1CCc2nc(-c3ccncc3)nc(Nc3ccccc3F)c2C1 ZINC000019350074 556744729 /nfs/dbraw/zinc/74/47/29/556744729.db2.gz FBZQONYDJDDHPN-NHJWOMDBSA-N 0 0 443.526 4.742 40 0 IJABRN CCn1c(COc2cccc3ccccc32)nnc1SCC(=O)OC1CCCCC1 ZINC000000916150 556746783 /nfs/dbraw/zinc/74/67/83/556746783.db2.gz HVBZBVRCARNBIJ-UHFFFAOYSA-N 0 0 425.554 4.998 40 0 IJABRN O=C(c1cccc(F)c1)N1CCC(O)(Cn2ncc3cc(Nc4ccccc4)ccc32)CC1 ZINC000019373346 556750169 /nfs/dbraw/zinc/75/01/69/556750169.db2.gz ZIBIVDWYGZJBEB-UHFFFAOYSA-N 0 0 444.510 4.586 40 0 IJABRN O=C(C[C@@H]1C=CCC1)N1CC[C@H](c2nc(Nc3ccccc3)cc(-c3cccnc3)n2)C1 ZINC000019373297 556750194 /nfs/dbraw/zinc/75/01/94/556750194.db2.gz AEQLHVPYHNPRIJ-CTNGQTDRSA-N 0 0 425.536 4.954 40 0 IJABRN Cc1ccccc1CCN(Cc1cc2cccc(C)c2[nH]c1=O)S(=O)(=O)c1ccccc1 ZINC000000923091 556751136 /nfs/dbraw/zinc/75/11/36/556751136.db2.gz DYZGASPEVPMODD-UHFFFAOYSA-N 0 0 446.572 4.579 40 0 IJABRN Cc1ccc(S(=O)(=O)N(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C2CCCCC2)cc1 ZINC000000923290 556751615 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0 IJABRN CCn1c(=O)sc2cc(NC(=O)COc3ccc(Cl)cc3Br)ccc21 ZINC000225101513 557688029 /nfs/dbraw/zinc/68/80/29/557688029.db2.gz PJLMYDIXMOWNAD-UHFFFAOYSA-N 0 0 441.734 4.516 40 0 IJABRN CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 ZINC000225119721 557689377 /nfs/dbraw/zinc/68/93/77/557689377.db2.gz HNGKHKNJAMDHQE-UXHICEINSA-N 0 0 445.003 4.976 40 0 IJABRN C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1 ZINC000225151694 557692842 /nfs/dbraw/zinc/69/28/42/557692842.db2.gz ULWKCCSIQRXAFW-LJQANCHMSA-N 0 0 442.600 4.925 40 0 IJABRN CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)n2C)cc1C ZINC000225153851 557693238 /nfs/dbraw/zinc/69/32/38/557693238.db2.gz QGGNOQZHLHALLP-DHIUTWEWSA-N 0 0 433.581 4.563 40 0 IJABRN CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCOc1ccccc1 ZINC000225155601 557693348 /nfs/dbraw/zinc/69/33/48/557693348.db2.gz CPQMCSXGLGUNPD-OALUTQOASA-N 0 0 430.976 4.831 40 0 IJABRN CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1cccc(C)c1 ZINC000225161275 557694295 /nfs/dbraw/zinc/69/42/95/557694295.db2.gz MVUUCWFAESDYAU-HSZRJFAPSA-N 0 0 426.626 4.870 40 0 IJABRN CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cccc(Cl)c1 ZINC000225166254 557695043 /nfs/dbraw/zinc/69/50/43/557695043.db2.gz MYSBKNVHHLEEET-MRXNPFEDSA-N 0 0 437.367 4.706 40 0 IJABRN CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSc1ccc(Cl)cc1 ZINC000225168932 557695401 /nfs/dbraw/zinc/69/54/01/557695401.db2.gz KKZGNYOSOHVOHN-INIZCTEOSA-N 0 0 436.980 4.905 40 0 IJABRN CCc1ccc(OCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCCC2)cc1 ZINC000225169023 557695419 /nfs/dbraw/zinc/69/54/19/557695419.db2.gz MGLKFLAJHHRBLA-IBGZPJMESA-N 0 0 440.559 4.633 40 0 IJABRN CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1cccc2ccccc21 ZINC000225185768 557697443 /nfs/dbraw/zinc/69/74/43/557697443.db2.gz JHMDQFQOJSZJNQ-XMMPIXPASA-N 0 0 432.564 4.861 40 0 IJABRN CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccccc1C(C)(C)C ZINC000225198806 557699241 /nfs/dbraw/zinc/69/92/41/557699241.db2.gz GYPQMJLLPBZKDL-IBGZPJMESA-N 0 0 442.575 4.836 40 0 IJABRN CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1C ZINC000225210840 557700833 /nfs/dbraw/zinc/70/08/33/557700833.db2.gz XGOQRALRQBAFRK-RBUKOAKNSA-N 0 0 430.589 4.699 40 0 IJABRN CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(C)c1 ZINC000225216491 557701177 /nfs/dbraw/zinc/70/11/77/557701177.db2.gz UTIXYUYDDCHEGH-DEOSSOPVSA-N 0 0 440.559 4.769 40 0 IJABRN CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)c(C)c1 ZINC000225214436 557701182 /nfs/dbraw/zinc/70/11/82/557701182.db2.gz YRWPFAYKWCIYLF-QFIPXVFZSA-N 0 0 430.976 4.669 40 0 IJABRN CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cc(C)cc(C)c1C ZINC000225217364 557701403 /nfs/dbraw/zinc/70/14/03/557701403.db2.gz QLHUVELQOMGRDZ-JOCHJYFZSA-N 0 0 445.003 4.978 40 0 IJABRN CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 ZINC000225234833 557703226 /nfs/dbraw/zinc/70/32/26/557703226.db2.gz BKQSHIRINVVKCT-QZTJIDSGSA-N 0 0 448.966 4.807 40 0 IJABRN CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 ZINC000225234947 557703228 /nfs/dbraw/zinc/70/32/28/557703228.db2.gz BKQSHIRINVVKCT-ROUUACIJSA-N 0 0 448.966 4.807 40 0 IJABRN CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 ZINC000225234875 557703230 /nfs/dbraw/zinc/70/32/30/557703230.db2.gz BKQSHIRINVVKCT-ZWKOTPCHSA-N 0 0 448.966 4.807 40 0 IJABRN CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1C(C)C ZINC000225244233 557704363 /nfs/dbraw/zinc/70/43/63/557704363.db2.gz XFHOMWTWIPWXCK-RTBURBONSA-N 0 0 428.548 4.660 40 0 IJABRN CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)C)cc1 ZINC000225274732 557707775 /nfs/dbraw/zinc/70/77/75/557707775.db2.gz JFBKWJOHQUBAFZ-QHCPKHFHSA-N 0 0 428.548 4.662 40 0 IJABRN Cc1nccn1Cc1ccc(C(=O)N(C)Cc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1 ZINC000225300668 557710023 /nfs/dbraw/zinc/71/00/23/557710023.db2.gz ZTGYGZRTRGGTBL-UHFFFAOYSA-N 0 0 443.551 4.860 40 0 IJABRN Cc1cc(NC(=S)NCCSCc2cccc(Cl)c2)ccc1N1CCCC1=O ZINC000225300798 557710029 /nfs/dbraw/zinc/71/00/29/557710029.db2.gz XSDINWWRGXKHJL-UHFFFAOYSA-N 0 0 434.030 4.995 40 0 IJABRN CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1cccc2ccccc21 ZINC000225381845 557716602 /nfs/dbraw/zinc/71/66/02/557716602.db2.gz SQODHDPGFNPGHN-XMMPIXPASA-N 0 0 448.563 4.561 40 0 IJABRN CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(C)cc1 ZINC000225383683 557716970 /nfs/dbraw/zinc/71/69/70/557716970.db2.gz SLLRACNKRQGGIM-VQTJNVASSA-N 0 0 442.625 4.818 40 0 IJABRN CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCSc1ccc(C)cc1 ZINC000225423849 557721731 /nfs/dbraw/zinc/72/17/31/557721731.db2.gz KFIZERFDJFMIOB-RTWAWAEBSA-N 0 0 426.626 4.852 40 0 IJABRN CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 ZINC000225424241 557721953 /nfs/dbraw/zinc/72/19/53/557721953.db2.gz JDSLHLKJWWTFKQ-DEOSSOPVSA-N 0 0 440.653 4.913 40 0 IJABRN COc1ccc(OC)c([C@@H](C)NC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)c1 ZINC000225428065 557722066 /nfs/dbraw/zinc/72/20/66/557722066.db2.gz UZEHKDVRPZFVPJ-OAHLLOKOSA-N 0 0 434.939 4.586 40 0 IJABRN C[C@@H](Oc1cccc2c1CCCC2)C(=O)N(C)Cc1nc(-c2cccc(Cl)c2)no1 ZINC000225431585 557722314 /nfs/dbraw/zinc/72/23/14/557722314.db2.gz WHMTXKJCVFAGNT-OAHLLOKOSA-N 0 0 425.916 4.695 40 0 IJABRN Cc1cc(NC(=O)CSc2n[nH]c(-c3ccc(Cl)cc3)n2)ccc1Br ZINC000028831352 557724559 /nfs/dbraw/zinc/72/45/59/557724559.db2.gz FUGTYDOAPLOBPK-UHFFFAOYSA-N 0 0 437.750 4.927 40 0 IJABRN CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)Cc1ccc(Cl)cc1Cl ZINC000225456591 557724822 /nfs/dbraw/zinc/72/48/22/557724822.db2.gz PRRKSGYVGKXHNO-DLBZAZTESA-N 0 0 435.395 4.910 40 0 IJABRN CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)Cc1ccccc1 ZINC000225462184 557725666 /nfs/dbraw/zinc/72/56/66/557725666.db2.gz TXKFIKCSIRAKGX-SANMLTNESA-N 0 0 446.566 4.925 40 0 IJABRN Cc1ccccc1CN(C(=O)CSCc1ccccc1Cl)[C@@H](C)C(=O)NC(C)C ZINC000225477872 557727474 /nfs/dbraw/zinc/72/74/74/557727474.db2.gz IOSWLGLBMRGVOI-SFHVURJKSA-N 0 0 433.017 4.824 40 0 IJABRN C[C@H](Oc1cccc2c1CCCC2)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000225499572 557730801 /nfs/dbraw/zinc/73/08/01/557730801.db2.gz QOKRCCQHVLZAQZ-KRWDZBQOSA-N 0 0 432.486 4.700 40 0 IJABRN O=C(CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccn(C2CCCC2)c1)Nc1ccccc1 ZINC000225517601 557734182 /nfs/dbraw/zinc/73/41/82/557734182.db2.gz AWKWSFXISFCTBG-BJKOFHAPSA-N 0 0 445.592 4.609 40 0 IJABRN COc1ccc([C@@H](CC(C)C)NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)cc1 ZINC000225526188 557736333 /nfs/dbraw/zinc/73/63/33/557736333.db2.gz MOZSPBWQKCRXTN-QHKNXTSZSA-N 0 0 432.520 4.963 40 0 IJABRN CCOC(=O)c1ccc(NC(=S)NCc2ccc(OCC)c(OCC)c2)cc1Cl ZINC000225529068 557737064 /nfs/dbraw/zinc/73/70/64/557737064.db2.gz VKCWJAIXUBNBCT-UHFFFAOYSA-N 0 0 436.961 4.801 40 0 IJABRN COc1cc(CNC(=S)Nc2ccc(Br)cc2F)ccc1OC(C)C ZINC000225531526 557737514 /nfs/dbraw/zinc/73/75/14/557737514.db2.gz FFULTCCKCOFTPZ-UHFFFAOYSA-N 0 0 427.339 4.871 40 0 IJABRN Cc1ccccc1CSCC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NC(C)C ZINC000225535794 557738182 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CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc2ccccc21 ZINC000225568861 557743803 /nfs/dbraw/zinc/74/38/03/557743803.db2.gz OVPCDHKYABHVJH-GOSISDBHSA-N 0 0 438.955 4.814 40 0 IJABRN CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)Cc1ccc(Cl)cc1 ZINC000225587266 557747930 /nfs/dbraw/zinc/74/79/30/557747930.db2.gz ZAPPGPROMKOMRT-XMMPIXPASA-N 0 0 434.967 4.577 40 0 IJABRN CSc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)C(C)C ZINC000225596488 557749313 /nfs/dbraw/zinc/74/93/13/557749313.db2.gz VPKIZFSGSDWDME-UHFFFAOYSA-N 0 0 432.489 4.823 40 0 IJABRN CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccccc1 ZINC000225597577 557749702 /nfs/dbraw/zinc/74/97/02/557749702.db2.gz YRFJPHWJKJSSLO-DEOSSOPVSA-N 0 0 434.967 4.659 40 0 IJABRN CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(C)cc1 ZINC000225615052 557752589 /nfs/dbraw/zinc/75/25/89/557752589.db2.gz PBPKHCJPKHQBAW-DEOSSOPVSA-N 0 0 434.967 4.577 40 0 IJABRN CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1 ZINC000225642247 557755891 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IJABRN CC(C)(C)C(=O)Nc1ccccc1SCc1cc(=O)n2c(n1)sc1c2CCCC1 ZINC000041076610 569526516 /nfs/dbraw/zinc/52/65/16/569526516.db2.gz JZVJORNJSYBSHD-UHFFFAOYSA-N 0 0 427.595 4.912 40 0 IJABRN CC(C)[C@H](CO)Nc1nc(Nc2ccc(Br)cc2F)cc(-c2ccccc2)n1 ZINC000329068563 569583412 /nfs/dbraw/zinc/58/34/12/569583412.db2.gz YQKSYKDJBHIOSC-IBGZPJMESA-N 0 0 445.336 5.218 40 0 IJABRN COC(=O)c1ccc2nc(NC(=S)NC(=O)c3ccc(Cl)c(Cl)c3)sc2c1 ZINC000020412426 569583616 /nfs/dbraw/zinc/58/36/16/569583616.db2.gz ZGIIOIDRUKZRJM-UHFFFAOYSA-N 0 0 440.333 4.517 40 0 IJABRN Cc1ccccc1Nc1cc(-c2cccc(OC(F)(F)F)c2)nc(N[C@H](CO)C(C)C)n1 ZINC000329023913 569584462 /nfs/dbraw/zinc/58/44/62/569584462.db2.gz OWHXAHJGSVRRSW-HXUWFJFHSA-N 0 0 446.473 5.523 40 0 IJABRN Cc1cccnc1Nc1cncc([C@@H]2CCCN(C(=O)c3cc4ccc(Cl)cc4[nH]3)C2)n1 ZINC000585169377 569584530 /nfs/dbraw/zinc/58/45/30/569584530.db2.gz QLEIIIPGNMTLDR-QGZVFWFLSA-N 0 0 446.942 5.078 40 0 IJABRN COc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)NC(C)C)C=C3C)o2)cc1 ZINC000030883632 291391336 /nfs/dbraw/zinc/39/13/36/291391336.db2.gz PSNFPSWTIKERKN-ONTIZHBOSA-N 0 0 440.588 4.850 40 0 biogenic,in-vitro IJABRN CSc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3ccc(F)cc3)C2)cc1 ZINC000004237192 291392424 /nfs/dbraw/zinc/39/24/24/291392424.db2.gz DEDRAUKZVVHBDM-QFBILLFUSA-N 0 0 434.536 4.636 40 0 biogenic,in-vitro IJABRN O=C1[C@@H]2C[C@@H](CN2Cc2ccc3ccccc3n2)Oc2ccccc2N1Cc1ccccc1 ZINC000096111774 291393637 /nfs/dbraw/zinc/39/36/37/291393637.db2.gz ZYRNDSIDFRECEW-OZXSUGGESA-N 0 0 435.527 4.804 40 0 biogenic,in-vitro IJABRN Cc1cccc(C(=O)N2CCC3(CC2)C[C@H](CC(=O)N2CCCC2)c2ccccc2O3)c1 ZINC000096242963 193942051 /nfs/dbraw/zinc/94/20/51/193942051.db2.gz WAOTWQCLMZOTTE-QFIPXVFZSA-N 0 0 432.564 4.549 40 0 IJABRN CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccccc1 ZINC000223271189 193960748 /nfs/dbraw/zinc/96/07/48/193960748.db2.gz BOYWMPUXZBMXDS-QFIPXVFZSA-N 0 0 426.626 4.950 40 0 IJABRN CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1cccc(C)c1 ZINC000223280650 193961606 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4.530 40 0 IJABRN COC(=O)c1ccc(C)c(NC(=O)C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1 ZINC000038851869 556624992 /nfs/dbraw/zinc/62/49/92/556624992.db2.gz IVPWZZYZNYPRRI-UHFFFAOYSA-N 0 0 435.351 4.939 40 0 IJABRN CCc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C2=O)cc1 ZINC000016713242 556630540 /nfs/dbraw/zinc/63/05/40/556630540.db2.gz GYTDENMBDMJBRR-BOPFTXTBSA-N 0 0 434.439 4.943 40 0 IJABRN CCN(CC(=O)Nc1cccc(Cl)c1Cl)S(=O)(=O)c1ccc2ccccc2c1 ZINC000039986797 556633255 /nfs/dbraw/zinc/63/32/55/556633255.db2.gz DJWPMQOHDUTAOM-UHFFFAOYSA-N 0 0 437.348 4.796 40 0 IJABRN O=C(Nc1ccc2oc(-c3cccc(I)c3)nc2c1)C(F)(F)F ZINC000040717443 556645387 /nfs/dbraw/zinc/64/53/87/556645387.db2.gz TYPHYAGIKKHFAT-UHFFFAOYSA-N 0 0 432.139 4.600 40 0 IJABRN Cc1cc(C)c(OCC(=O)Nc2cccc3c2C(=O)N(c2ccccc2)C3=O)c(Cl)c1 ZINC000017099224 556664472 /nfs/dbraw/zinc/66/44/72/556664472.db2.gz ZXCTWXBALYRLQZ-UHFFFAOYSA-N 0 0 434.879 4.775 40 0 IJABRN Cc1cccc(C(C)C)c1NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(C(C)(C)C)ccc2O1 ZINC000044790258 556667533 /nfs/dbraw/zinc/66/75/33/556667533.db2.gz WGGIWRGLMHWWMY-OAQYLSRUSA-N 0 0 444.597 4.582 40 0 IJABRN CC[C@H](Oc1cccc(OC)c1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000044844423 556669198 /nfs/dbraw/zinc/66/91/98/556669198.db2.gz UBHLHCDPXXMCSL-SANMLTNESA-N 0 0 444.575 4.786 40 0 IJABRN COc1ccc([C@@H](C)NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1 ZINC000044847834 556669906 /nfs/dbraw/zinc/66/99/06/556669906.db2.gz KUCAVQAXCAVHNE-DWXRJYCRSA-N 0 0 446.572 4.960 40 0 IJABRN COc1ccc([C@@H]2S/C(=C/c3ccccc3)C(=O)N2NC(=O)Cc2ccccc2)cc1 ZINC000017219229 556673745 /nfs/dbraw/zinc/67/37/45/556673745.db2.gz ORVYVHFVRCCFLN-YHHBSCGTSA-N 0 0 430.529 4.584 40 0 IJABRN CC[C@@H](NC(=O)[C@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc(C)cc1 ZINC000044884245 556675076 /nfs/dbraw/zinc/67/50/76/556675076.db2.gz JLWVXIJMSMCHGA-KBXCAEBGSA-N 0 0 443.396 4.724 40 0 IJABRN Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cccc(Cl)c3)cc2)cc1 ZINC000044885743 556675533 /nfs/dbraw/zinc/67/55/33/556675533.db2.gz BTAXHCOZALUCPE-MRXNPFEDSA-N 0 0 444.940 4.855 40 0 IJABRN Cc1ccc([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)c(C)c1 ZINC000044899815 556676688 /nfs/dbraw/zinc/67/66/88/556676688.db2.gz DOMOMZBWPBUIPW-SFHVURJKSA-N 0 0 449.016 4.868 40 0 IJABRN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@@H]2CCCc3ccccc32)ccc1C ZINC000044902878 556678648 /nfs/dbraw/zinc/67/86/48/556678648.db2.gz UXWWVZFRSZDZBV-HSZRJFAPSA-N 0 0 434.561 4.912 40 0 IJABRN CCSc1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCCC2)c1 ZINC000044949344 556684083 /nfs/dbraw/zinc/68/40/83/556684083.db2.gz ZPJNTIUQVPBBNP-UHFFFAOYSA-N 0 0 448.610 4.624 40 0 IJABRN CCOc1ccc(NC(=O)NCCCCCCNC(=O)Nc2ccc(OCC)cc2)cc1 ZINC000019015559 556692136 /nfs/dbraw/zinc/69/21/36/556692136.db2.gz XNDGIOOMIZTRMV-UHFFFAOYSA-N 0 0 442.560 4.988 40 0 IJABRN COC(=O)c1c(C)c(C(=O)Nc2ccccc2C)sc1NC(=O)c1ccc(OC)cc1 ZINC000000778388 556693250 /nfs/dbraw/zinc/69/32/50/556693250.db2.gz GFRLOCWMZIJHQD-UHFFFAOYSA-N 0 0 438.505 4.665 40 0 IJABRN Cc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nnc2-c2ccncc2)cc1C ZINC000000796362 556695106 /nfs/dbraw/zinc/69/51/06/556695106.db2.gz CMKWCNIATHCGHX-UHFFFAOYSA-N 0 0 433.512 4.816 40 0 IJABRN CC(C)(C)C(=O)N1CCc2nc(-c3ccncc3)nc(Nc3nc4ccccc4s3)c2C1 ZINC000019081539 556696120 /nfs/dbraw/zinc/69/61/20/556696120.db2.gz SDCMTISJLLHHFE-UHFFFAOYSA-N 0 0 444.564 4.823 40 0 IJABRN Cc1cc(C(F)(F)F)n2nc([C@H]3CCN(C(=O)c4ccc(-c5ccccc5)[nH]4)C3)cc2n1 ZINC000019117056 556700256 /nfs/dbraw/zinc/70/02/56/556700256.db2.gz MTVYUBNWXWGQOZ-INIZCTEOSA-N 0 0 439.441 4.681 40 0 IJABRN O=C(CN1CC[C@@]2(CCCO2)[C@H](OCc2ccccc2)C1)Nc1cccc2ccccc21 ZINC000257235929 556710025 /nfs/dbraw/zinc/71/00/25/556710025.db2.gz HACKTNOVTDPUSH-VPUSJEBWSA-N 0 0 430.548 4.619 40 0 IJABRN O=C(C(c1ccccc1)c1ccccc1)N1C[C@@H](c2cccc(F)c2)[C@]2(C1)CCCC(=O)N2 ZINC000257245650 556710996 /nfs/dbraw/zinc/71/09/96/556710996.db2.gz IQMCOMDODKPJTF-RBJSKKJNSA-N 0 0 442.534 4.623 40 0 IJABRN Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@H]1CCCN(C(=O)[C@@H](C)Oc3ccc(C)c(C)c3)C1)N2 ZINC000019214149 556711098 /nfs/dbraw/zinc/71/10/98/556711098.db2.gz PEMQDTJGQKLLKZ-YXYSEUPNSA-N 0 0 446.542 4.505 40 0 IJABRN Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(F)c4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000013688999 556711316 /nfs/dbraw/zinc/71/13/16/556711316.db2.gz DOMCVTQHEFCIBE-FSSWDIPSSA-N 0 0 436.870 4.839 40 0 IJABRN Cc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3csc(Cc4ccccc4)n3)CC1)O2 ZINC000019218299 556713353 /nfs/dbraw/zinc/71/33/53/556713353.db2.gz JEKUMUJGOOBESZ-UHFFFAOYSA-N 0 0 432.545 4.683 40 0 IJABRN Cc1nccn1Cc1cccc(C(=O)N2CCC3(CO[C@@H](Cc4cccc(F)c4)C3)CC2)c1 ZINC000257274008 556714168 /nfs/dbraw/zinc/71/41/68/556714168.db2.gz NJDZGVBIUUFKQY-VWLOTQADSA-N 0 0 447.554 4.633 40 0 IJABRN COc1ccc([C@@H]2Oc3ccccc3C3=Nc4ncnn4[C@@H](c4ccccc4)C32)cc1OC ZINC000000843535 556720703 /nfs/dbraw/zinc/72/07/03/556720703.db2.gz QPORURBHTOPERQ-DQEYMECFSA-N 0 0 438.487 4.508 40 0 IJABRN Cc1cccc2c1[nH]c([C@H]1CCCN(C(=O)CCCN3CCCC3=O)C1)c2-c1ccncc1 ZINC000019236520 556721304 /nfs/dbraw/zinc/72/13/04/556721304.db2.gz FMWIHRNSGHEXEB-NRFANRHFSA-N 0 0 444.579 4.647 40 0 IJABRN Cc1ccccc1C(=O)NCc1ccc(-c2n[nH]cc2C(=O)N(C)Cc2ccccc2)cc1 ZINC000019236893 556721894 /nfs/dbraw/zinc/72/18/94/556721894.db2.gz MYSLRLLCWBCJEO-UHFFFAOYSA-N 0 0 438.531 4.587 40 0 IJABRN CCOC(=O)c1c(C)c(C)sc1NC(=O)CSc1nnc(-c2cccc(C)c2)o1 ZINC000000853608 556722316 /nfs/dbraw/zinc/72/23/16/556722316.db2.gz WKQLTVDNJFESCC-UHFFFAOYSA-N 0 0 431.539 4.631 40 0 IJABRN O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)C1CCCCC1 ZINC000000855890 556722347 /nfs/dbraw/zinc/72/23/47/556722347.db2.gz GCGFIVYMVQLEFI-UHFFFAOYSA-N 0 0 437.359 4.769 40 0 IJABRN Cc1ncc(-c2ccncc2)c([C@H]2CCCN(C(=O)c3cccc(C(F)(F)F)c3)C2)n1 ZINC000019286842 556728046 /nfs/dbraw/zinc/72/80/46/556728046.db2.gz RIWIBYUOLXZHPZ-SFHVURJKSA-N 0 0 426.442 4.886 40 0 IJABRN Cc1cc2cc(CN(Cc3cccnc3)C(=S)NCc3ccccc3)c(=O)[nH]c2cc1C ZINC000000878802 556730594 /nfs/dbraw/zinc/73/05/94/556730594.db2.gz XIKFSZYGJWYNAP-UHFFFAOYSA-N 0 0 442.588 4.617 40 0 IJABRN CC1(C)Cc2ccccc2-c2nnc(SCC(=O)Nc3ccc(Br)cc3)n21 ZINC000000882902 556733765 /nfs/dbraw/zinc/73/37/65/556733765.db2.gz HCVRSYNJOKXROD-UHFFFAOYSA-N 0 0 443.370 4.730 40 0 IJABRN O=C(C1CCCC1)N1CC[C@@H](c2nc(Nc3cccc(F)c3)cc(-c3ccncc3)n2)C1 ZINC000019294151 556733991 /nfs/dbraw/zinc/73/39/91/556733991.db2.gz OEKMPVFWNVEMHJ-LJQANCHMSA-N 0 0 431.515 4.927 40 0 IJABRN O=C(NC1CCCCC1)[C@@H](c1cccs1)N(C(=O)c1cnccn1)c1ccccc1F ZINC000000883450 556734277 /nfs/dbraw/zinc/73/42/77/556734277.db2.gz UZXYOKMIFNTXNB-OAQYLSRUSA-N 0 0 438.528 4.514 40 0 IJABRN COC(=O)c1ccccc1NC(=S)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 ZINC000000885260 556735711 /nfs/dbraw/zinc/73/57/11/556735711.db2.gz KFOGPMFAJVAWOC-UHFFFAOYSA-N 0 0 449.576 4.765 40 0 IJABRN CSc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000101182155 556745477 /nfs/dbraw/zinc/74/54/77/556745477.db2.gz WETDZGATNOLJMJ-FKBYEOEOSA-N 0 0 434.492 4.599 40 0 IJABRN CCOC(=O)C(C)(C)Sc1nnc(COc2ccc(Cl)cc2)n1Cc1ccccc1 ZINC000000916370 556746747 /nfs/dbraw/zinc/74/67/47/556746747.db2.gz JCXIZTVSSQPJAX-UHFFFAOYSA-N 0 0 445.972 4.993 40 0 IJABRN C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(COc2ccccc2)n1-c1ccccc1 ZINC000000916481 556747338 /nfs/dbraw/zinc/74/73/38/556747338.db2.gz QOOKXPHENYJYSD-RTBURBONSA-N 0 0 436.581 4.728 40 0 IJABRN Cc1cccc(NC(=S)N(Cc2cc3cccc(C)c3[nH]c2=O)C[C@H]2CCCO2)c1C ZINC000000920053 556749161 /nfs/dbraw/zinc/74/91/61/556749161.db2.gz DPTGMMQQHLFXTQ-OAQYLSRUSA-N 0 0 435.593 4.831 40 0 IJABRN O=C([C@@H]1CCCCO1)N1CCCC[C@@H]1c1nc(Nc2ccccc2)cc(-c2cccnc2)n1 ZINC000019373034 556749454 /nfs/dbraw/zinc/74/94/54/556749454.db2.gz UXDSVSJGONWVLD-PKTZIBPZSA-N 0 0 443.551 4.905 40 0 IJABRN O=C([C@@H]1CCCCO1)N1CCC[C@@H](c2nc(Nc3ccccc3)cc(-c3ccncc3)n2)C1 ZINC000019373096 556749612 /nfs/dbraw/zinc/74/96/12/556749612.db2.gz FHJAUWUWIZIPRK-OFNKIYASSA-N 0 0 443.551 4.557 40 0 IJABRN O=C(c1ccncc1)N1CCC[C@H](c2nc(Nc3ccccc3)cc(-c3ccncc3)n2)C1 ZINC000019373141 556749823 /nfs/dbraw/zinc/74/98/23/556749823.db2.gz BFWGRQKOJUFGQO-NRFANRHFSA-N 0 0 436.519 4.697 40 0 IJABRN CC(C)(C)OC(=O)C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccc(Br)cc1 ZINC000001102284 556750359 /nfs/dbraw/zinc/75/03/59/556750359.db2.gz GSAGMVLEDIQZQM-KRWDZBQOSA-N 0 0 430.298 4.691 40 0 IJABRN O=C(c1cccs1)N(Cc1ccc(F)cc1)Cc1cc(-c2ccccc2)cn2nnnc12 ZINC000019374017 556750695 /nfs/dbraw/zinc/75/06/95/556750695.db2.gz HJFCLLYJXCLLNU-UHFFFAOYSA-N 0 0 443.507 4.835 40 0 IJABRN Cc1cccc(CCN(Cc2cc3cccc(C)c3[nH]c2=O)S(=O)(=O)c2ccccc2)c1 ZINC000000923093 556751068 /nfs/dbraw/zinc/75/10/68/556751068.db2.gz ARMVSPKNQFXJNM-UHFFFAOYSA-N 0 0 446.572 4.579 40 0 IJABRN Cc1cc2cc(CN(CCc3ccccc3)S(=O)(=O)c3ccccc3)c(=O)[nH]c2cc1C ZINC000000923184 556751101 /nfs/dbraw/zinc/75/11/01/556751101.db2.gz ZCCBTTNRVWMORR-UHFFFAOYSA-N 0 0 446.572 4.579 40 0 IJABRN Cc1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 ZINC000000923209 556751361 /nfs/dbraw/zinc/75/13/61/556751361.db2.gz ACLUZKYNDJIJPJ-UHFFFAOYSA-N 0 0 446.572 4.579 40 0 IJABRN O=C(c1ccc(F)cc1)N1CCC(c2nc(-c3ccccn3)ncc2-c2ccncc2)CC1 ZINC000019403217 556754100 /nfs/dbraw/zinc/75/41/00/556754100.db2.gz UHLIALOMXPMBQV-UHFFFAOYSA-N 0 0 439.494 4.760 40 0 IJABRN COc1ccc(C(=O)Nc2ccc3nc(C)n(Cc4ccccc4Cl)c(=O)c3c2)cc1 ZINC000000930655 556756136 /nfs/dbraw/zinc/75/61/36/556756136.db2.gz GFPFVRMYZZTAOB-UHFFFAOYSA-N 0 0 433.895 4.668 40 0 IJABRN CC(C)CNC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CCN(C(=O)[C@@H]2CC=CCC2)C1 ZINC000019447236 556756176 /nfs/dbraw/zinc/75/61/76/556756176.db2.gz YXZHYZNJVSKZEY-QDPGVEIFSA-N 0 0 445.607 4.638 40 0 IJABRN CC(C)CNC(=O)[C@]1(Cc2ccccc2-c2ccncc2)CCN(C(=O)c2ccccc2)C1 ZINC000019447269 556756352 /nfs/dbraw/zinc/75/63/52/556756352.db2.gz LNCWGWYNAUSUDN-NDEPHWFRSA-N 0 0 441.575 4.596 40 0 IJABRN CC(C)NC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)[C@@H]2CC=CCC2)C1 ZINC000019448729 556758324 /nfs/dbraw/zinc/75/83/24/556758324.db2.gz NCMVJMPWMQQWEG-YWEHKCAJSA-N 0 0 445.607 4.781 40 0 IJABRN CC(C)NC(=O)[C@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)[C@@H]2CC23CCC3)C1 ZINC000019449029 556759261 /nfs/dbraw/zinc/75/92/61/556759261.db2.gz UGHIAJPSUGCKJX-NVQXNPDNSA-N 0 0 436.621 4.891 40 0 IJABRN CC(C)c1cc(C(F)(F)F)c2c(n1)onc2[C@H]1CCCN(C(=O)CCCn2ccnc2)C1 ZINC000019452002 556762671 /nfs/dbraw/zinc/76/26/71/556762671.db2.gz ASLLTQCRCLYOAO-HNNXBMFYSA-N 0 0 449.477 4.748 40 0 IJABRN CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccco3)c(-c3ccco3)n2)cc1 ZINC000001221508 556767983 /nfs/dbraw/zinc/76/79/83/556767983.db2.gz ZUVIPJHGGPDUCT-CQSZACIVSA-N 0 0 434.477 4.714 40 0 IJABRN CC[C@H](C)NC(=S)N(Cc1ccc(OC)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O ZINC000001222382 556768260 /nfs/dbraw/zinc/76/82/60/556768260.db2.gz CEBWJHCQRVFGGT-SFHVURJKSA-N 0 0 437.609 4.829 40 0 IJABRN Cc1ccc2cc(CN(Cc3cccs3)S(=O)(=O)c3ccccc3)c(=O)[nH]c2c1C ZINC000001222431 556768273 /nfs/dbraw/zinc/76/82/73/556768273.db2.gz KRWDNHBZHOQSPD-UHFFFAOYSA-N 0 0 438.574 4.598 40 0 IJABRN Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)nn2C(=O)c2ccccc2C)cc1 ZINC000001224400 556769734 /nfs/dbraw/zinc/76/97/34/556769734.db2.gz NPTGUTKACZECGL-UHFFFAOYSA-N 0 0 442.544 4.981 40 0 IJABRN CCC(C)(C)n1nnnc1[C@@H](c1cccs1)N1CCN(c2cc(Cl)ccc2C)CC1 ZINC000001328320 556773624 /nfs/dbraw/zinc/77/36/24/556773624.db2.gz CLLQENHUBJQBPG-HXUWFJFHSA-N 0 0 445.036 4.753 40 0 IJABRN CC[C@H]1Oc2ccc(C(=O)n3nc(C)cc3C)cc2N(Cc2c(F)cccc2Cl)C1=O ZINC000001328842 556773904 /nfs/dbraw/zinc/77/39/04/556773904.db2.gz SSMVXRYBCJEAAF-HXUWFJFHSA-N 0 0 441.890 4.685 40 0 IJABRN COc1ccccc1-c1ccc(Cn2c(C)nc3ccc(NC(=O)C4CC4)cc3c2=O)cc1 ZINC000001331508 556774573 /nfs/dbraw/zinc/77/45/73/556774573.db2.gz SJHKPAGPNYYCIH-UHFFFAOYSA-N 0 0 439.515 4.777 40 0 IJABRN Cc1ccccc1[C@@H](C(=O)Nc1ccc(F)cc1)N(C(=O)c1cnccn1)c1ccccc1 ZINC000001332173 556774580 /nfs/dbraw/zinc/77/45/80/556774580.db2.gz UYFBRWHDEWCAJS-DEOSSOPVSA-N 0 0 440.478 4.951 40 0 IJABRN Cc1cccc(N(C(=O)c2cnccn2)[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)c1 ZINC000001333224 556775024 /nfs/dbraw/zinc/77/50/24/556775024.db2.gz JHIROMAIISBZJI-DEOSSOPVSA-N 0 0 440.478 4.951 40 0 IJABRN O=C(NC1CCCCC1)[C@H](c1ccc(Cl)cc1)N(C(=O)c1ccccn1)c1cccnc1 ZINC000001339089 556777175 /nfs/dbraw/zinc/77/71/75/556777175.db2.gz WECLIVXYXIBEKN-QHCPKHFHSA-N 0 0 448.954 4.967 40 0 IJABRN CCc1[nH]nc(C(=O)N2CCC[C@H](c3nc(-c4cccs4)cc(C(F)(F)F)n3)C2)c1C ZINC000019520938 556777562 /nfs/dbraw/zinc/77/75/62/556777562.db2.gz HUKBYGVXJYAOHV-ZDUSSCGKSA-N 0 0 449.502 4.838 40 0 IJABRN CCc1[nH]nc(C(=O)N2CCC[C@@H](c3nc(-c4cccs4)cc(C(F)(F)F)n3)C2)c1C ZINC000019520937 556777581 /nfs/dbraw/zinc/77/75/81/556777581.db2.gz HUKBYGVXJYAOHV-CYBMUJFWSA-N 0 0 449.502 4.838 40 0 IJABRN O=C(CSc1nc2ccccc2cc1Cc1ccccc1)NCc1ccc2c(c1)OCO2 ZINC000001339884 556777799 /nfs/dbraw/zinc/77/77/99/556777799.db2.gz XXPSYDGKHYBINU-UHFFFAOYSA-N 0 0 442.540 4.963 40 0 IJABRN CCc1onc(C)c1C(=O)N1CCCC[C@H]1c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](CC)N2 ZINC000019521126 556777910 /nfs/dbraw/zinc/77/79/10/556777910.db2.gz JTMIUODIYBPKJS-UKPHBRMFSA-N 0 0 439.482 4.807 40 0 IJABRN COc1ccc(CN(Cc2ccc(C)cc2)C(=O)c2cc3cccc(OC)c3oc2=O)cc1 ZINC000001342146 556778983 /nfs/dbraw/zinc/77/89/83/556778983.db2.gz XQEQPVPEIATRLC-UHFFFAOYSA-N 0 0 443.499 4.961 40 0 IJABRN COC(=O)c1ccc(NC(=O)CSc2nc(Cc3ccccc3)nc3ccccc32)cc1 ZINC000001342623 556779199 /nfs/dbraw/zinc/77/91/99/556779199.db2.gz HAMIMXTYZDTTON-UHFFFAOYSA-N 0 0 443.528 4.738 40 0 IJABRN COc1cc(C(=O)N(CC(C)C)c2nnc(-c3ccccc3C)s2)cc(OC)c1OC ZINC000001345355 556779436 /nfs/dbraw/zinc/77/94/36/556779436.db2.gz HUIVLIKQYLAULK-UHFFFAOYSA-N 0 0 441.553 4.842 40 0 IJABRN CCc1cc(C(F)(F)F)n2nc([C@H]3CCCN3Cc3ccc(OC)c(OC)c3)cc2n1 ZINC000019522340 556779628 /nfs/dbraw/zinc/77/96/28/556779628.db2.gz DTRVUUVHFQWUKO-QGZVFWFLSA-N 0 0 434.462 4.665 40 0 IJABRN O=C(Nc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccccc2F)cs1)c1cccnc1 ZINC000001354509 556781897 /nfs/dbraw/zinc/78/18/97/556781897.db2.gz IWZMHVADDMOVQB-UHFFFAOYSA-N 0 0 444.491 4.799 40 0 IJABRN Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2csnn2)c2cccc(C)c2C)cc1 ZINC000001357309 556783339 /nfs/dbraw/zinc/78/33/39/556783339.db2.gz XSZKSCPCTWTYQL-HSZRJFAPSA-N 0 0 448.592 4.910 40 0 IJABRN Cc1nc2sc3c(c2c2nnc(SCC(=O)Nc4cccc(Cl)c4)n21)CCCC3 ZINC000001372246 556785082 /nfs/dbraw/zinc/78/50/82/556785082.db2.gz KVHPRDLXVWTJQQ-UHFFFAOYSA-N 0 0 443.985 4.910 40 0 IJABRN Cc1ccccc1CCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)c1cccnc1 ZINC000001359502 556786290 /nfs/dbraw/zinc/78/62/90/556786290.db2.gz ZQNNNCYPEWBUBZ-UHFFFAOYSA-N 0 0 425.532 4.733 40 0 IJABRN CN(C)c1ccc(-c2noc(C3CCN(C(=O)Nc4ccc(Cl)cc4)CC3)n2)cc1 ZINC000001359326 556786362 /nfs/dbraw/zinc/78/63/62/556786362.db2.gz ZSHWUHCMIIEVJX-UHFFFAOYSA-N 0 0 425.920 4.868 40 0 IJABRN Cc1ccc(S(=O)(=O)N2CCC[C@H](c3nc(-c4ccc(C(C)C)cc4)no3)C2)cc1 ZINC000001360091 556787461 /nfs/dbraw/zinc/78/74/61/556787461.db2.gz RMCYTMMGMPELSF-FQEVSTJZSA-N 0 0 425.554 4.737 40 0 IJABRN CCNC(=O)[C@@]1(Cc2ccc(-c3ccncc3)cc2)CCCN(C(=O)CC2CCCC2)C1 ZINC000019528510 556787890 /nfs/dbraw/zinc/78/78/90/556787890.db2.gz XAWBPEULWLRIFZ-HHHXNRCGSA-N 0 0 433.596 4.616 40 0 IJABRN CCNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)c2csc(C)c2)C1 ZINC000019528589 556788314 /nfs/dbraw/zinc/78/83/14/556788314.db2.gz LRDIAWNLVXSCJE-SANMLTNESA-N 0 0 447.604 4.720 40 0 IJABRN COc1ccc(Cn2c(=O)c3cc(NC(=O)C4CCCCC4)ccc3nc2C2CC2)cc1 ZINC000001363113 556789024 /nfs/dbraw/zinc/78/90/24/556789024.db2.gz CYLSUJPQPUXOIW-UHFFFAOYSA-N 0 0 431.536 4.850 40 0 IJABRN CCNC(=O)[C@@]1(Cc2ccccc2-c2cccs2)CCN(C(=O)Cc2ccccc2)C1 ZINC000019528908 556789558 /nfs/dbraw/zinc/78/95/58/556789558.db2.gz FWQXKDNEVYIAHZ-AREMUKBSSA-N 0 0 432.589 4.555 40 0 IJABRN COc1ccc(N(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCCC2)c2cccs2)cc1 ZINC000001365845 556790338 /nfs/dbraw/zinc/79/03/38/556790338.db2.gz QGSGYWFQMJRWQF-SFHVURJKSA-N 0 0 440.487 4.842 40 0 IJABRN CCOc1ccccc1N(C(=O)C(F)(F)F)[C@H](C(=O)NC1CCCCC1)c1ccncc1 ZINC000001365755 556790369 /nfs/dbraw/zinc/79/03/69/556790369.db2.gz MDOXTSCVSHKKEZ-FQEVSTJZSA-N 0 0 449.473 4.566 40 0 IJABRN Cc1cccc(NC(=O)N(Cc2cccnc2)Cc2cc3cc(C)ccc3n3nnnc23)c1 ZINC000001367182 556791584 /nfs/dbraw/zinc/79/15/84/556791584.db2.gz RWRAWILENWXHCQ-UHFFFAOYSA-N 0 0 437.507 4.524 40 0 IJABRN CCOc1cc([C@H]2N[C@@H](c3ccc(C)cn3)Cc3cc(OC)c(OC)cc32)ccc1OC ZINC000019532163 556792628 /nfs/dbraw/zinc/79/26/28/556792628.db2.gz DJGJVJQTGCHLEJ-QFQXNSOFSA-N 0 0 434.536 4.791 40 0 IJABRN CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccco1)Cc1cc2c(C)ccc(C)c2[nH]c1=O ZINC000001375555 556793295 /nfs/dbraw/zinc/79/32/95/556793295.db2.gz MFVDDRDZTZHNEQ-NRFANRHFSA-N 0 0 448.571 4.633 40 0 IJABRN O=C(Cc1cccs1)N(c1ccccc1)[C@H](C(=O)NCc1ccco1)c1ccccc1 ZINC000001376709 556794019 /nfs/dbraw/zinc/79/40/19/556794019.db2.gz RAWAEJBUHYVAIP-DEOSSOPVSA-N 0 0 430.529 4.975 40 0 IJABRN Cc1ccc2c(c1)cc(CN(Cc1cccs1)C(=O)Nc1ccccc1)c1nnnn12 ZINC000001376991 556794157 /nfs/dbraw/zinc/79/41/57/556794157.db2.gz GZIAOBSOPONCEC-UHFFFAOYSA-N 0 0 428.521 4.882 40 0 IJABRN CC(=O)c1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2cccs2)cc1 ZINC000001380062 556796138 /nfs/dbraw/zinc/79/61/38/556796138.db2.gz FDNCJEPSEDYOFE-JOCHJYFZSA-N 0 0 436.533 4.991 40 0 IJABRN COc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(F)cc3)c3ccnc(Cl)c32)cc1 ZINC000019556650 556799217 /nfs/dbraw/zinc/79/92/17/556799217.db2.gz XHNUTFIUDGDOBL-UHFFFAOYSA-N 0 0 437.858 4.707 40 0 IJABRN Cc1noc2nc([C@@H]3CCCN(C(=O)c4cnc(C(C)(C)C)nc4)C3)cc(C(F)F)c12 ZINC000019564223 556805014 /nfs/dbraw/zinc/80/50/14/556805014.db2.gz BXYKLJRTBPDVBE-CYBMUJFWSA-N 0 0 429.471 4.576 40 0 IJABRN Cc1cc(C(F)(F)F)c2c(cc(C3CCN(C(=O)CCc4ccccc4)CC3)[nH]c2=O)n1 ZINC000019568540 556808518 /nfs/dbraw/zinc/80/85/18/556808518.db2.gz ICELSNAGHLBKAA-UHFFFAOYSA-N 0 0 443.469 4.589 40 0 IJABRN O=C(CCc1ccc(Cl)cc1Cl)Nc1ccccc1C(=O)NCc1cccnc1 ZINC000061238416 556809799 /nfs/dbraw/zinc/80/97/99/556809799.db2.gz NLNWATZVNLGNOQ-UHFFFAOYSA-N 0 0 428.319 4.890 40 0 IJABRN CN(C)C(=O)[C@@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)[C@@H]2CC23CCC3)C1 ZINC000019579698 556817497 /nfs/dbraw/zinc/81/74/97/556817497.db2.gz HAZZSXBNMDIWOS-WXVAWEFUSA-N 0 0 434.555 4.532 40 0 IJABRN CN(C)C(=O)[C@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)[C@@H]2CC23CCC3)C1 ZINC000019579701 556817517 /nfs/dbraw/zinc/81/75/17/556817517.db2.gz HAZZSXBNMDIWOS-CUNXSJBXSA-N 0 0 434.555 4.532 40 0 IJABRN COc1ccccc1-c1ccc(C[C@@]2(C(=O)N(C)C)CCN(C(=O)[C@H]3CC=CCC3)C2)cc1 ZINC000019579763 556817535 /nfs/dbraw/zinc/81/75/35/556817535.db2.gz SFAXTMSGJAULHQ-FIPFOOKPSA-N 0 0 446.591 4.568 40 0 IJABRN COc1ccccc1C(=O)N1CC[C@](Cc2ccc(-c3ccsc3)cc2)(C(=O)N(C)C)C1 ZINC000019580191 556818176 /nfs/dbraw/zinc/81/81/76/556818176.db2.gz AWGDSFDRZPRRFZ-AREMUKBSSA-N 0 0 448.588 4.587 40 0 IJABRN CN(C)C(=O)[C@@]1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)c2ccccc2F)C1 ZINC000019580176 556818220 /nfs/dbraw/zinc/81/82/20/556818220.db2.gz SQEIGFGNEKWYRS-RUZDIDTESA-N 0 0 436.552 4.717 40 0 IJABRN CCOCCCNC(=S)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCCC1 ZINC000004160775 556820065 /nfs/dbraw/zinc/82/00/65/556820065.db2.gz XPSUQMJKCZBDDB-UHFFFAOYSA-N 0 0 429.630 4.581 40 0 IJABRN Cc1csc(NC(=O)CSc2nnc(-c3ccoc3C)n2CCc2ccccc2)n1 ZINC000004388361 556821816 /nfs/dbraw/zinc/82/18/16/556821816.db2.gz ZIEBLUOERWGLBU-UHFFFAOYSA-N 0 0 439.566 4.585 40 0 IJABRN CNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)CCC2CCCC2)C1 ZINC000019591069 556825565 /nfs/dbraw/zinc/82/55/65/556825565.db2.gz LBXUSHHXHZXUJL-MHZLTWQESA-N 0 0 433.596 4.616 40 0 IJABRN CCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)Nc3ccccc3)cc2c1 ZINC000006090245 556829013 /nfs/dbraw/zinc/82/90/13/556829013.db2.gz OPZNJXDIQDQTQO-UHFFFAOYSA-N 0 0 444.560 4.721 40 0 IJABRN COCCC(=O)N1CCCC[C@@H]1c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 ZINC000019593156 556829444 /nfs/dbraw/zinc/82/94/44/556829444.db2.gz QPXKGBMCJZFVCJ-OAHLLOKOSA-N 0 0 438.475 4.567 40 0 IJABRN CCc1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1OC ZINC000006286318 556831598 /nfs/dbraw/zinc/83/15/98/556831598.db2.gz PWQRAEXKYCDARH-UHFFFAOYSA-N 0 0 445.548 4.631 40 0 IJABRN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)cc(C)c2)Cc2ccc(F)cc2)cc1 ZINC000019631925 556832747 /nfs/dbraw/zinc/83/27/47/556832747.db2.gz HQELHRZVVHJRIU-UHFFFAOYSA-N 0 0 440.540 4.581 40 0 IJABRN CCc1ccc(N(CCCC(=O)N[C@H](CC)c2ccc(C)cc2C)S(C)(=O)=O)cc1 ZINC000260504069 556839012 /nfs/dbraw/zinc/83/90/12/556839012.db2.gz CFSOYPWPQCFXLZ-HSZRJFAPSA-N 0 0 430.614 4.680 40 0 IJABRN CCn1c2ccccc2nc1CN1CCC[C@@H]1c1nc(N(C)C)ncc1-c1ccccc1 ZINC000019689347 556844211 /nfs/dbraw/zinc/84/42/11/556844211.db2.gz VZJVJULHDACBLP-HSZRJFAPSA-N 0 0 426.568 4.916 40 0 IJABRN Cc1cc(C(=O)N2CCC[C@H](c3ccc(Cc4ccc(Cl)cc4)cn3)C2)nc(N(C)C)n1 ZINC000019690224 556845718 /nfs/dbraw/zinc/84/57/18/556845718.db2.gz HYTJRJDEQBLDBA-FQEVSTJZSA-N 0 0 449.986 4.510 40 0 IJABRN CO[C@H]1CCc2nc(C)c(CCC3CCC(c4noc5ccc(F)cc54)CC3)c(=O)n2C1 ZINC000067664808 556845755 /nfs/dbraw/zinc/84/57/55/556845755.db2.gz JLOCZKIUGILHBQ-TVPLGVNVSA-N 0 0 439.531 4.700 40 0 in-vitro IJABRN Cc1cnc2c(C(=O)N3CCC[C@@H](c4ccc(Cc5ccc(Cl)cc5)cn4)C3)cnn2c1 ZINC000019690357 556846061 /nfs/dbraw/zinc/84/60/61/556846061.db2.gz GVZPUKNPTSDHNF-HXUWFJFHSA-N 0 0 445.954 4.697 40 0 IJABRN Cc1cccc(Cc2cc(C)nc([C@@H]3CCCN3C(=O)c3cc(C)nc4ccnn43)c2)c1 ZINC000019691963 556847909 /nfs/dbraw/zinc/84/79/09/556847909.db2.gz LXKDCQFTWCQWTB-QHCPKHFHSA-N 0 0 425.536 4.618 40 0 IJABRN CC(C)OC(=O)c1cc2c(ccn2C)n1CC(=O)N(Cc1ccccc1)c1ccccc1 ZINC000008829324 556849582 /nfs/dbraw/zinc/84/95/82/556849582.db2.gz RRELPZIEZSCVER-UHFFFAOYSA-N 0 0 429.520 4.778 40 0 IJABRN Cc1nc(C)c(C(=O)N2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2cccc(F)c2)s1 ZINC000019694328 556850160 /nfs/dbraw/zinc/85/01/60/556850160.db2.gz FXWNHLIEADKNLJ-LJQANCHMSA-N 0 0 439.560 4.789 40 0 IJABRN Cc1ncsc1C(=O)N1CCCC[C@H]1c1nc(N(C)C)ncc1-c1cccc(Cl)c1 ZINC000019694377 556850291 /nfs/dbraw/zinc/85/02/91/556850291.db2.gz OZNUETIDJBSCDQ-SFHVURJKSA-N 0 0 441.988 4.995 40 0 IJABRN COc1ccc(OC)c(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)c1 ZINC000408782159 556854821 /nfs/dbraw/zinc/85/48/21/556854821.db2.gz WITDZRGWNACAMX-VWLOTQADSA-N 0 0 448.544 4.730 40 0 IJABRN Cc1c(CN2CCCC[C@@H]2c2nc(C)c3c(n2)N(Cc2ccccc2)CCC3)cnn1C ZINC000019706137 556864207 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ZINC000223489729 557478610 /nfs/dbraw/zinc/47/86/10/557478610.db2.gz ATWMCFPLVZLJGC-BJKOFHAPSA-N 0 0 425.561 4.748 40 0 IJABRN CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 ZINC000223497901 557479609 /nfs/dbraw/zinc/47/96/09/557479609.db2.gz AMMCTMRTEQFBCW-XMMPIXPASA-N 0 0 438.930 4.928 40 0 IJABRN CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1cc(C)cc(C)c1 ZINC000223498926 557479613 /nfs/dbraw/zinc/47/96/13/557479613.db2.gz LBKPNSWOUPLJNP-AREMUKBSSA-N 0 0 446.566 4.761 40 0 IJABRN Cc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(F)cc4)nc3cc2C)cc1C ZINC000017098453 557481176 /nfs/dbraw/zinc/48/11/76/557481176.db2.gz JRTPXWVWGVVHSN-UHFFFAOYSA-N 0 0 433.512 4.612 40 0 IJABRN CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(C)cc1 ZINC000223516357 557481314 /nfs/dbraw/zinc/48/13/14/557481314.db2.gz DATQGESUJMKHFJ-NRFANRHFSA-N 0 0 426.626 4.604 40 0 IJABRN CCCCOc1ccc(C(=O)NC(=S)Nc2cc(NC(=O)CC)ccc2Cl)cc1 ZINC000017098705 557481841 /nfs/dbraw/zinc/48/18/41/557481841.db2.gz CNXWEDBADMKCEX-UHFFFAOYSA-N 0 0 433.961 4.994 40 0 IJABRN CCOC(=O)c1ccc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)cc1 ZINC000017098939 557482025 /nfs/dbraw/zinc/48/20/25/557482025.db2.gz IIWHZDPSHDDCQA-UHFFFAOYSA-N 0 0 434.517 4.569 40 0 IJABRN Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c(C)n1-c1nccs1 ZINC000223525632 557482205 /nfs/dbraw/zinc/48/22/05/557482205.db2.gz VSKPHVMFZYVOQB-LEWJYISDSA-N 0 0 446.605 4.513 40 0 IJABRN Cc1cc(OCC(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C(C)(C)C)C3)ccc1Cl ZINC000017099351 557482782 /nfs/dbraw/zinc/48/27/82/557482782.db2.gz YTDVAJPYRLBKBD-ZDUSSCGKSA-N 0 0 434.989 4.977 40 0 IJABRN Fc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1Cc1ccccn1 ZINC000223546506 557484043 /nfs/dbraw/zinc/48/40/43/557484043.db2.gz WBKVTOQQLFLJRH-PKTZIBPZSA-N 0 0 429.524 4.579 40 0 IJABRN Fc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)cc1 ZINC000223547110 557484198 /nfs/dbraw/zinc/48/41/98/557484198.db2.gz QADBJFUYSYCNEZ-GOTSBHOMSA-N 0 0 429.524 4.579 40 0 IJABRN Fc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c1 ZINC000223546811 557484218 /nfs/dbraw/zinc/48/42/18/557484218.db2.gz JIHRJQSVHFFVQP-XZOQPEGZSA-N 0 0 429.524 4.579 40 0 IJABRN CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1cccc2ccccc21 ZINC000223548308 557484356 /nfs/dbraw/zinc/48/43/56/557484356.db2.gz QZRMOCYACKBFBE-NRFANRHFSA-N 0 0 432.564 4.595 40 0 IJABRN CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3ccc(C)c(C)c3)cc2s1 ZINC000017095068 557485508 /nfs/dbraw/zinc/48/55/08/557485508.db2.gz VRRUUGXRYKIZDS-UHFFFAOYSA-N 0 0 426.567 4.779 40 0 IJABRN Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1 ZINC000017095831 557486816 /nfs/dbraw/zinc/48/68/16/557486816.db2.gz DSGQOSNKWFNUJZ-UHFFFAOYSA-N 0 0 428.488 4.937 40 0 IJABRN Cc1ccc(C(C)C)c(OCC(=O)NCc2nc(-c3cccc(Br)c3)no2)c1 ZINC000223568079 557487049 /nfs/dbraw/zinc/48/70/49/557487049.db2.gz HUHPJDOKBBOCCL-UHFFFAOYSA-N 0 0 444.329 4.626 40 0 IJABRN CCc1ccc(C(C2C(=O)Nc3ccccc3C2=O)C2C(=O)Nc3ccccc3C2=O)cc1 ZINC000017102180 557491024 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4.952 40 0 IJABRN CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4cccc(C)c4)cc3n2)cc1 ZINC000019638645 557503491 /nfs/dbraw/zinc/50/34/91/557503491.db2.gz RSJYMGHLMFMVDB-UHFFFAOYSA-N 0 0 443.551 4.901 40 0 IJABRN Cc1cc(NC(=S)NC(=O)c2ccccc2Cl)c(C)cc1I ZINC000019642076 557503930 /nfs/dbraw/zinc/50/39/30/557503930.db2.gz NHRYSBHTYDOBQE-UHFFFAOYSA-N 0 0 444.725 4.688 40 0 IJABRN CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(F)cc1 ZINC000223710336 557504828 /nfs/dbraw/zinc/50/48/28/557504828.db2.gz APDAMHIRNYCJLA-QFIPXVFZSA-N 0 0 444.616 4.824 40 0 IJABRN CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1cc(C)cc(C)c1 ZINC000223728107 557506735 /nfs/dbraw/zinc/50/67/35/557506735.db2.gz NQELSDQEGQTQHT-GOSISDBHSA-N 0 0 433.017 4.743 40 0 IJABRN CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1Cl ZINC000223728280 557506739 /nfs/dbraw/zinc/50/67/39/557506739.db2.gz FKBAVYMKPHWHLC-HNNXBMFYSA-N 0 0 439.408 4.780 40 0 IJABRN COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccco2)cc1 ZINC000223754462 557509304 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442.987 4.812 40 0 IJABRN Cc1cc(C)c(C)c(OCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCC2)c1 ZINC000223782541 557512450 /nfs/dbraw/zinc/51/24/50/557512450.db2.gz WNPAEIGWOIPHJC-QFIPXVFZSA-N 0 0 436.596 4.775 40 0 IJABRN Cc1cccc(CN(C(=O)CSCc2ccccc2F)[C@@H](C)C(=O)NC2CCCC2)c1 ZINC000223806830 557515484 /nfs/dbraw/zinc/51/54/84/557515484.db2.gz LERIZJBLCFYSSY-IBGZPJMESA-N 0 0 442.600 4.843 40 0 IJABRN Cc1cc(C)cc(CC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCC2)c1 ZINC000223829594 557518177 /nfs/dbraw/zinc/51/81/77/557518177.db2.gz NXYQPAGZIMAUGN-IBGZPJMESA-N 0 0 426.988 4.975 40 0 IJABRN Oc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Br)s2)cc1 ZINC000223844069 557519750 /nfs/dbraw/zinc/51/97/50/557519750.db2.gz DPVICLYTNWIHDU-IAGOWNOFSA-N 0 0 432.368 4.788 40 0 IJABRN CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(C)c(C)c1 ZINC000223862923 557522052 /nfs/dbraw/zinc/52/20/52/557522052.db2.gz CLYOFPCFXGHEDE-MRXNPFEDSA-N 0 0 437.367 4.542 40 0 IJABRN Cc1cccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)c1C ZINC000223864496 557522291 /nfs/dbraw/zinc/52/22/91/557522291.db2.gz NYAQKTDXXGTKQC-LJQANCHMSA-N 0 0 442.987 4.812 40 0 IJABRN CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(C)ccc1C ZINC000223866619 557522572 /nfs/dbraw/zinc/52/25/72/557522572.db2.gz OOHREXUJJJJILB-MRXNPFEDSA-N 0 0 437.367 4.542 40 0 IJABRN C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCSc1ccccc1 ZINC000223868795 557523064 /nfs/dbraw/zinc/52/30/64/557523064.db2.gz AWQYETLRJYAINW-SFHVURJKSA-N 0 0 428.573 4.784 40 0 IJABRN Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccc(F)c2)cc1 ZINC000223868168 557523074 /nfs/dbraw/zinc/52/30/74/557523074.db2.gz PDUOMKLPMGDHKO-XZOQPEGZSA-N 0 0 430.508 4.894 40 0 IJABRN CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cccc(Cl)c1 ZINC000223875083 557523916 /nfs/dbraw/zinc/52/39/16/557523916.db2.gz XEGPKDWPRXQDFP-CYBMUJFWSA-N 0 0 443.758 4.579 40 0 IJABRN C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1Cl ZINC000223896957 557526500 /nfs/dbraw/zinc/52/65/00/557526500.db2.gz 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569245125 /nfs/dbraw/zinc/24/51/25/569245125.db2.gz PWSFZTXVWBCTHO-UHFFFAOYSA-N 0 0 434.879 4.775 40 0 IJABRN Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)Nc2cc(Cl)ccc2C)cc1 ZINC000033664767 569245634 /nfs/dbraw/zinc/24/56/34/569245634.db2.gz BWOOUMLYLWVIIZ-UHFFFAOYSA-N 0 0 444.940 4.775 40 0 IJABRN CCCOc1c(I)cc(C(=O)Nc2ccccc2C)cc1OC ZINC000033728926 569246193 /nfs/dbraw/zinc/24/61/93/569246193.db2.gz PMCYZQKPDKVPLB-UHFFFAOYSA-N 0 0 425.266 4.649 40 0 IJABRN CCc1ccc(O[C@H](C)c2nnc(SCC(=O)c3ccc(OC)cc3)n2CC)cc1 ZINC000033738605 569246298 /nfs/dbraw/zinc/24/62/98/569246298.db2.gz KZTLIXVRYFNXBI-MRXNPFEDSA-N 0 0 425.554 4.984 40 0 IJABRN Cc1ccc(NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)c(C)c1 ZINC000034771342 569247616 /nfs/dbraw/zinc/24/76/16/569247616.db2.gz XUSNEDIBOVBPPG-UHFFFAOYSA-N 0 0 435.760 4.668 40 0 IJABRN CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3cccc(F)c3)n2CC)cc1 ZINC000035128364 569248248 /nfs/dbraw/zinc/24/82/48/569248248.db2.gz AMQBUOSNIQNGEI-OAHLLOKOSA-N 0 0 428.533 4.870 40 0 IJABRN 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/nfs/dbraw/zinc/25/54/40/569255440.db2.gz KPHZLBPAMNJRLC-FCYPAOMHSA-N 0 0 434.564 4.627 40 0 IJABRN Cc1cccc(COc2ccccc2/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c1 ZINC000205783595 569255763 /nfs/dbraw/zinc/25/57/63/569255763.db2.gz RTHCEHLBHWGZHU-UDWIEESQSA-N 0 0 425.506 4.562 40 0 IJABRN CCOc1c(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cccc1OC ZINC000215181344 569256390 /nfs/dbraw/zinc/25/63/90/569256390.db2.gz ZJOYMOYIJUEPCY-QGMBQPNBSA-N 0 0 447.896 4.713 40 0 IJABRN Brc1cc(C2=N[C@@H](c3ccccc3)CO2)nc(C2=N[C@@H](c3ccccc3)CO2)c1 ZINC000145397966 569258923 /nfs/dbraw/zinc/25/89/23/569258923.db2.gz GZXGAHMOPZTZOS-NHCUHLMSSA-N 0 0 448.320 4.880 40 0 IJABRN C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4C[C@@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 ZINC000253498754 569283270 /nfs/dbraw/zinc/28/32/70/569283270.db2.gz PZNPHSFXILSZTM-WJUHRNMSSA-N 0 0 432.645 4.765 40 0 biogenic IJABRN C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2 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ITIDISISQFTXPJ-UHFFFAOYSA-N 0 0 445.882 4.720 40 0 IJABRN COc1ccc(N(Cc2nc3n(n2)CCCCC3)C(=O)Nc2ccc(C)cc2)cc1OC ZINC000028534695 569410827 /nfs/dbraw/zinc/41/08/27/569410827.db2.gz HAFAPCWMSOVYKN-UHFFFAOYSA-N 0 0 435.528 4.569 40 0 IJABRN O=C(NC(=S)Nc1nc2ccc(O)cc2s1)c1cc(Br)ccc1Cl ZINC000019637123 569583531 /nfs/dbraw/zinc/58/35/31/569583531.db2.gz OYQQPFUIFRSXIW-UHFFFAOYSA-N 0 0 442.747 4.545 40 0 IJABRN COc1ccc(-c2csc(NC(=S)NC(=O)c3cc(C)cc(C)c3)n2)cc1OC ZINC000017095524 569584395 /nfs/dbraw/zinc/58/43/95/569584395.db2.gz FEXJPVRJRZUJFT-UHFFFAOYSA-N 0 0 427.551 4.571 40 0 IJABRN CC(=O)OC[C@@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118913882 291387077 /nfs/dbraw/zinc/38/70/77/291387077.db2.gz MBYFFXYPNVJEFW-PPWIVZTRSA-N 0 0 432.601 4.811 40 0 biogenic,in-vitro IJABRN COc1ccc(C(=O)N[C@H]2C[C@@H](Cc3cc(CN(C)c4ccccc4)on3)C2(C)C)cc1 ZINC000067890342 291391368 /nfs/dbraw/zinc/39/13/68/291391368.db2.gz RDAROVHUYTZAOY-DVECYGJZSA-N 0 0 433.552 4.707 40 0 biogenic,in-vitro IJABRN Cc1noc(C)c1Cn1cc2c3c1cccc3[C@H](CC(C)C)[NH2+][C@H](C(=O)NC1CCCC1)C2 ZINC000049171799 291393131 /nfs/dbraw/zinc/39/31/31/291393131.db2.gz OHALZNGZWKSEMM-ZEQRLZLVSA-N 0 0 448.611 4.955 40 0 biogenic,in-vitro IJABRN O=C(NC1CCCCC1)N1C[C@H]2C[C@@H](C1)Cn1c(=O)ccc(-c3ccc(Cl)cc3)c12 ZINC000004237392 291393239 /nfs/dbraw/zinc/39/32/39/291393239.db2.gz IUUOFQIGFLULDT-FUHWJXTLSA-N 0 0 425.960 4.630 40 0 biogenic,in-vitro IJABRN Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)c(C)n1Cc1ccco1 ZINC000223336601 193968218 /nfs/dbraw/zinc/96/82/18/193968218.db2.gz PHVKZUMLSFDXEA-GOTSBHOMSA-N 0 0 432.549 4.907 40 0 IJABRN Cc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1Oc1ccccc1)S(C)(=O)=O ZINC000408617773 193983222 /nfs/dbraw/zinc/98/32/22/193983222.db2.gz JNHSPNDZLMTUFT-UHFFFAOYSA-N 0 0 444.940 4.845 40 0 IJABRN CC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1csnn1)c1cccc(Cl)c1 ZINC000035291144 518747400 /nfs/dbraw/zinc/74/74/00/518747400.db2.gz RHIAGTYHKPEPSL-SFHVURJKSA-N 0 0 446.935 4.633 40 0 IJABRN CC(C)(C)NC(=O)[C@H](c1cccs1)N(Cc1ccc(Cl)cc1)C(=O)c1csnn1 ZINC000012638285 518748544 /nfs/dbraw/zinc/74/85/44/518748544.db2.gz KTMONWKBKMKMSS-KRWDZBQOSA-N 0 0 449.001 4.551 40 0 IJABRN CC(C)c1ccccc1OCC(=O)N[C@H]1CC(C)(C)Cc2nc(-c3ccncc3)ncc21 ZINC000012220494 519846859 /nfs/dbraw/zinc/84/68/59/519846859.db2.gz LOMUHBKABJGNAG-NRFANRHFSA-N 0 0 430.552 4.871 40 0 IJABRN CCCCCC(=O)NC(=S)Nc1nc(-c2ccc(OC)c(Br)c2)cs1 ZINC000016637775 519929601 /nfs/dbraw/zinc/92/96/01/519929601.db2.gz JYLGYXMTCQUCIF-UHFFFAOYSA-N 0 0 442.404 4.975 40 0 IJABRN CC(C)n1nc(CC(=O)N2[C@@H]3CC[C@H]2CC(c2ccc(F)cc2)C3)c2ccccc2c1=O ZINC000012181077 520064773 /nfs/dbraw/zinc/06/47/73/520064773.db2.gz YICMCWJNTFDXSD-VCSGRIEYSA-N 0 0 433.527 4.596 40 0 IJABRN CCCCNC(=O)c1cc2cc(N(C)S(=O)(=O)c3cc(C)ccc3OC)ccc2s1 ZINC000020448214 520683291 /nfs/dbraw/zinc/68/32/91/520683291.db2.gz NXJDFBWTXNHHAH-UHFFFAOYSA-N 0 0 446.594 4.573 40 0 IJABRN CCOc1ccc(C(=O)NC2C[C@H]3CCC[C@@H](C2)N3C(=O)Nc2ccc(F)cc2)cc1 ZINC000035311949 520904674 /nfs/dbraw/zinc/90/46/74/520904674.db2.gz YVLHKIWNOHKZBG-SEJPIABJSA-N 0 0 425.504 4.572 40 0 IJABRN CCOC(=O)[C@@H](CC)Sc1nnc(COc2cccc(C)c2)n1-c1ccc(OC)cc1 ZINC000012493703 521053974 /nfs/dbraw/zinc/05/39/74/521053974.db2.gz LPBFRENEUDRPRD-HXUWFJFHSA-N 0 0 441.553 4.597 40 0 IJABRN CCC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NCc1ccccc1OC)c1ccccc1 ZINC000223478841 521089922 /nfs/dbraw/zinc/08/99/22/521089922.db2.gz DWWNGYOATADGSA-VWLOTQADSA-N 0 0 434.511 4.631 40 0 IJABRN CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1ccc(Cl)cc1 ZINC000020802599 521091190 /nfs/dbraw/zinc/09/11/90/521091190.db2.gz IZPGHANTJVZKPQ-LEWJYISDSA-N 0 0 439.943 4.851 40 0 IJABRN CCC(C)(C)NC(=O)[C@@H](c1ccccc1)N(C(=O)c1csnn1)c1cc(C)ccc1C ZINC000012869090 521336061 /nfs/dbraw/zinc/33/60/61/521336061.db2.gz YPUVIFVLHBUZRW-OAQYLSRUSA-N 0 0 436.581 4.848 40 0 IJABRN CCC(C)(C)NC(=O)[C@H](c1ccccc1F)N(C(=O)c1csnn1)c1ccccc1F ZINC000012870028 521346198 /nfs/dbraw/zinc/34/61/98/521346198.db2.gz JISPWFAOKHLGPA-IBGZPJMESA-N 0 0 444.507 4.509 40 0 IJABRN CCC(C)(C)NC(=O)[C@H](c1sccc1C)N(C(=O)c1csnn1)c1cccc(C)c1 ZINC000012868472 521348083 /nfs/dbraw/zinc/34/80/83/521348083.db2.gz JIBULIOGWZTBNQ-SFHVURJKSA-N 0 0 442.610 4.909 40 0 IJABRN CCOC(=O)c1ccc(NC(=O)COc2cc(C)c(Br)c(C)c2)cc1Cl ZINC000020456998 521495523 /nfs/dbraw/zinc/49/55/23/521495523.db2.gz OZRJKBDWKBSIDR-UHFFFAOYSA-N 0 0 440.721 4.914 40 0 IJABRN CCOc1ccccc1CNC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 ZINC000020461139 521500894 /nfs/dbraw/zinc/50/08/94/521500894.db2.gz IWNTZGWNRWGGMM-SANMLTNESA-N 0 0 446.572 4.790 40 0 IJABRN COCCOc1ccnc(-c2noc([C@@H]3CCCN3Cc3ccc(C(F)(F)F)cc3)n2)c1 ZINC000035425113 521749486 /nfs/dbraw/zinc/74/94/86/521749486.db2.gz GNDYSZFXGSVOSH-IBGZPJMESA-N 0 0 448.445 4.513 40 0 biogenic,in-vitro IJABRN CCSc1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1 ZINC000020460201 521775987 /nfs/dbraw/zinc/77/59/87/521775987.db2.gz FPVJVBFBIIBDHH-UHFFFAOYSA-N 0 0 440.590 4.941 40 0 IJABRN COC(=O)c1ccc(NC(=O)CSCc2ccc(Br)cc2)cc1Cl 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COc1cc(OC)cc(-c2nnc(SCc3nnc(-c4ccc(Cl)cc4)o3)o2)c1 ZINC000012075521 556397622 /nfs/dbraw/zinc/39/76/22/556397622.db2.gz SMIMFMJEFVYHDT-UHFFFAOYSA-N 0 0 430.873 4.750 40 0 IJABRN Cc1ccc(C(=O)N2CCC[C@H](c3nc(N4CCCCC4)ncc3-c3cccnc3)C2)cc1 ZINC000012089355 556402005 /nfs/dbraw/zinc/40/20/05/556402005.db2.gz FIXOSSUCKZZHHC-QHCPKHFHSA-N 0 0 441.579 4.857 40 0 IJABRN COc1ccc(-c2nnc(NC(=O)c3ccc(NC(=O)Cc4ccccc4)cc3)s2)cc1 ZINC000039745539 556438491 /nfs/dbraw/zinc/43/84/91/556438491.db2.gz SLJOVIZTNMHNLR-UHFFFAOYSA-N 0 0 444.516 4.647 40 0 IJABRN CC[C@H](Oc1ccccc1Cl)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000030754995 556504497 /nfs/dbraw/zinc/50/44/97/556504497.db2.gz FUJWWZCIMCGIGA-SFHVURJKSA-N 0 0 426.866 4.865 40 0 IJABRN O=C(NCc1ccccc1)[C@H](c1ccc(F)cc1)N(C(=O)c1ccno1)c1ccccc1 ZINC000013503546 556509682 /nfs/dbraw/zinc/50/96/82/556509682.db2.gz MJZYPPOKVRFZDX-QHCPKHFHSA-N 0 0 429.451 4.518 40 0 IJABRN Cc1ccc(CN(CC(=O)Nc2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000032107081 556529989 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Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccccc3OC(C)C)c2)cc1 ZINC000032287928 556537507 /nfs/dbraw/zinc/53/75/07/556537507.db2.gz GWGVCJSGOBRSPN-UHFFFAOYSA-N 0 0 438.549 4.860 40 0 IJABRN CCCCN1c2ccccc2[C@]2(C1=O)c1[nH]c3ccccc3c1CCN2C(=O)NCCC ZINC000013635419 556540874 /nfs/dbraw/zinc/54/08/74/556540874.db2.gz VUGOQHWIUWADPK-AREMUKBSSA-N 0 0 430.552 4.536 40 0 IJABRN Cc1nn2c(nnc(C(=O)Nc3ccc(C)cc3)c2C)c1-c1ccc(Br)cc1 ZINC000013635758 556541289 /nfs/dbraw/zinc/54/12/89/556541289.db2.gz BAVGHYGWUCVJMJ-UHFFFAOYSA-N 0 0 436.313 4.731 40 0 IJABRN CN(C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 ZINC000013648392 556544741 /nfs/dbraw/zinc/54/47/41/556544741.db2.gz ASZAYCLHSNDYBS-UHFFFAOYSA-N 0 0 449.359 4.852 40 0 IJABRN Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1 ZINC000013648644 556545080 /nfs/dbraw/zinc/54/50/80/556545080.db2.gz NTLXPAGAOXZZIJ-LJQANCHMSA-N 0 0 442.625 4.958 40 0 IJABRN Cc1ccc(CSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)cc(Cl)c2)cc1 ZINC000032640778 556545415 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438.549 4.739 40 0 IJABRN Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1 ZINC000016293430 556598691 /nfs/dbraw/zinc/59/86/91/556598691.db2.gz YXTOGMIASOISBQ-UHFFFAOYSA-N 0 0 444.940 4.775 40 0 IJABRN Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCC2)c2cccc(Cl)c2Cl)cc1 ZINC000016309573 556599202 /nfs/dbraw/zinc/59/92/02/556599202.db2.gz ONVFZQGGBMLFDG-UHFFFAOYSA-N 0 0 441.380 4.510 40 0 IJABRN Cc1ccc([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1 ZINC000038752822 556616180 /nfs/dbraw/zinc/61/61/80/556616180.db2.gz YRYVLOWIAFAJCU-KRWDZBQOSA-N 0 0 434.989 4.704 40 0 IJABRN CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc(OC)c(Br)c2)cc1 ZINC000016610368 556617560 /nfs/dbraw/zinc/61/75/60/556617560.db2.gz YTMKPSVBGRAXPB-GFCCVEGCSA-N 0 0 437.359 4.762 40 0 IJABRN CC[C@H](NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2)c1)c1ccc(OC)cc1 ZINC000038757185 556618715 /nfs/dbraw/zinc/61/87/15/556618715.db2.gz XJONAGJJHGTHBZ-QFIPXVFZSA-N 0 0 438.549 4.686 40 0 IJABRN CCOc1cccc(NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)c1 ZINC000038773209 556619748 /nfs/dbraw/zinc/61/97/48/556619748.db2.gz XKABEKJSYZTEKY-UHFFFAOYSA-N 0 0 430.913 4.792 40 0 IJABRN O=C(NCCSc1ccccc1)C1CCN(Cc2ccc(Br)cc2)CC1 ZINC000038836559 556623398 /nfs/dbraw/zinc/62/33/98/556623398.db2.gz XVTPALQBCVLXPK-UHFFFAOYSA-N 0 0 433.415 4.570 40 0 IJABRN O=C(NCCSCc1ccccc1)C1CCN(Cc2ccc(Br)cc2)CC1 ZINC000038837073 556623430 /nfs/dbraw/zinc/62/34/30/556623430.db2.gz ZZQIXUSBJPVHPZ-UHFFFAOYSA-N 0 0 447.442 4.711 40 0 IJABRN CCOc1c(Br)cc(Br)cc1C[NH2+]Cc1ccc(C(=O)[O-])cc1 ZINC000016688079 556626017 /nfs/dbraw/zinc/62/60/17/556626017.db2.gz XXBBLUTWJQSOOW-UHFFFAOYSA-N 0 0 443.135 4.598 40 0 IJABRN COCc1nn2c(nnc(C(=O)Nc3ccc(C)c(C)c3)c2C)c1-c1ccc(Cl)cc1 ZINC000039963903 556630709 /nfs/dbraw/zinc/63/07/09/556630709.db2.gz SHSIOQVJAQQAJZ-UHFFFAOYSA-N 0 0 435.915 4.769 40 0 IJABRN CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2cccc3ccccc32)cc1Cl ZINC000039986496 556633061 /nfs/dbraw/zinc/63/30/61/556633061.db2.gz JHTCLKXSFHWSBZ-UHFFFAOYSA-N 0 0 446.956 4.541 40 0 IJABRN O=C1[C@@H]2[C@H](c3ccccc3)N(c3ccccc3)O[C@@H]2C(=O)N1c1ccc(Br)cc1 ZINC000100982673 556634058 /nfs/dbraw/zinc/63/40/58/556634058.db2.gz YXEPNMZUECRAEI-HKBOAZHASA-N 0 0 449.304 4.500 40 0 IJABRN Cc1ccc2[nH]cc(CCn3ccc4c(cnc5c(-c6ccc(F)cc6)cnn54)c3=O)c2c1 ZINC000040396630 556639126 /nfs/dbraw/zinc/63/91/26/556639126.db2.gz VKEXFVPOKMYSOD-UHFFFAOYSA-N 0 0 437.478 4.883 40 0 IJABRN CCc1nn2c(ncc3c2ccn(Cc2ccc(OC)cc2)c3=O)c1-c1ccc(Cl)cc1 ZINC000040397427 556639515 /nfs/dbraw/zinc/63/95/15/556639515.db2.gz AQSXERHKVNNNOJ-UHFFFAOYSA-N 0 0 444.922 4.984 40 0 IJABRN O=C1CS[C@H](c2cccc(Cl)c2)N1N1C(=O)CS[C@H]1c1cccc(Cl)c1 ZINC000017141649 556669659 /nfs/dbraw/zinc/66/96/59/556669659.db2.gz MMXQVWFBLVIXPF-HDICACEKSA-N 0 0 425.362 4.757 40 0 IJABRN O=C(Nc1c(Cl)cccc1Cl)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 ZINC000044849351 556670251 /nfs/dbraw/zinc/67/02/51/556670251.db2.gz QBOVOAIFXGYSKH-UHFFFAOYSA-N 0 0 427.353 4.561 40 0 IJABRN CC[C@H](NC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1)c1ccc(OC)c(OC)c1 ZINC000044856845 556672620 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ZINC000409063046 556940350 /nfs/dbraw/zinc/94/03/50/556940350.db2.gz GBTQDESSEIKXIP-UHFFFAOYSA-N 0 0 442.968 4.786 40 0 IJABRN O=C(CCc1ccc(F)cc1)N1CC[C@H](c2cc(CCOc3ccccc3Cl)n[nH]2)C1 ZINC000072371786 556940862 /nfs/dbraw/zinc/94/08/62/556940862.db2.gz VATGDEMFVQAOOU-SFHVURJKSA-N 0 0 441.934 4.772 40 0 IJABRN Cc1nc(Cn2ncc3ccccc3c2=O)cc(N[C@@H](C)c2ccc(OC(C)C)cc2)n1 ZINC000072373255 556946141 /nfs/dbraw/zinc/94/61/41/556946141.db2.gz SSDYWSWVRLNLAT-KRWDZBQOSA-N 0 0 429.524 4.504 40 0 IJABRN Cc1nn(-c2ccccn2)c2nc(C3CCN(C(=O)[C@H]4CCC(C)=C(C)C4)CC3)ccc12 ZINC000072374113 556947118 /nfs/dbraw/zinc/94/71/18/556947118.db2.gz SFURFYPEYGTEBH-NRFANRHFSA-N 0 0 429.568 4.966 40 0 IJABRN Cc1cc2ccccc2n1CCC(=O)N1CCC(c2ccc(Nc3cnccn3)cn2)CC1 ZINC000072374254 556947488 /nfs/dbraw/zinc/94/74/88/556947488.db2.gz YNOTXRXZJLEZHT-UHFFFAOYSA-N 0 0 440.551 4.675 40 0 IJABRN CC[C@@H](NC(=O)CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)c1ccc(C)cc1 ZINC000019932677 556949405 /nfs/dbraw/zinc/94/94/05/556949405.db2.gz 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556679192 /nfs/dbraw/zinc/67/91/92/556679192.db2.gz IUMPAFUCGFSLET-UHFFFAOYSA-N 0 0 430.913 4.710 40 0 IJABRN Cc1ccc(C)c(N(CCCC(=O)N[C@@H](CC(C)C)c2ccccc2)S(C)(=O)=O)c1 ZINC000044904794 556679521 /nfs/dbraw/zinc/67/95/21/556679521.db2.gz ZCWUAMCJDDFOOZ-QFIPXVFZSA-N 0 0 430.614 4.753 40 0 IJABRN COc1cccc(CCCNC(=O)C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1 ZINC000044906861 556680083 /nfs/dbraw/zinc/68/00/83/556680083.db2.gz NFPLFMUHYPWKQO-UHFFFAOYSA-N 0 0 435.395 4.963 40 0 IJABRN CCOC(=O)c1ccc2oc(-c3cc(I)ccc3Cl)nc2c1 ZINC000226317765 556684264 /nfs/dbraw/zinc/68/42/64/556684264.db2.gz YMIOJFMYEYOGSU-UHFFFAOYSA-N 0 0 427.625 4.930 40 0 IJABRN COc1ccc(C)cc1N(C(=O)C(F)(F)F)[C@@H](C(=O)NC1CCCC1)c1cccs1 ZINC000000800245 556696365 /nfs/dbraw/zinc/69/63/65/556696365.db2.gz QUMUPIOMBQRMQX-GOSISDBHSA-N 0 0 440.487 4.761 40 0 IJABRN CC(C)(C)[C@@H]1C[C@@H](C(F)(F)F)n2nc([C@@H]3CCN(C(=O)c4ccccc4F)C3)cc2N1 ZINC000019082344 556697373 /nfs/dbraw/zinc/69/73/73/556697373.db2.gz NJACFMAUYXMWJH-BVGQSLNGSA-N 0 0 438.469 4.986 40 0 IJABRN COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)cc1 ZINC000137673270 556697535 /nfs/dbraw/zinc/69/75/35/556697535.db2.gz ZTJMXKJXJKCFMB-RJGXRXQPSA-N 0 0 448.906 4.708 40 0 IJABRN COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000000807872 556697670 /nfs/dbraw/zinc/69/76/70/556697670.db2.gz GFTBOUSAHZKGNN-GOSISDBHSA-N 0 0 430.295 4.521 40 0 IJABRN CC(C)(C)c1csc(NC(=O)c2cc(C3CCN(C(=O)C4CCCC4)CC3)no2)n1 ZINC000019084602 556698764 /nfs/dbraw/zinc/69/87/64/556698764.db2.gz ISZCSDBUBWYQKC-UHFFFAOYSA-N 0 0 430.574 4.577 40 0 IJABRN Cc1cc(C(=O)N2CCCC[C@@H]2c2cc3nc(C(C)(C)C)cc(C(F)(F)F)n3n2)on1 ZINC000019119891 556700827 /nfs/dbraw/zinc/70/08/27/556700827.db2.gz YXKFMDQGYVVELD-CQSZACIVSA-N 0 0 435.450 4.709 40 0 IJABRN Cc1cc(-c2cn(CCO)nc2[C@@H]2CCCCN2C(=O)c2ccc(Cl)c(Cl)c2)on1 ZINC000019121384 556701184 /nfs/dbraw/zinc/70/11/84/556701184.db2.gz QHSQZWSOPMRXSY-SFHVURJKSA-N 0 0 449.338 4.513 40 0 IJABRN O=C(c1ccccc1-c1ccccc1)N1CC[C@]2(CN(Cc3ccc(F)cc3)C(=O)O2)C1 ZINC000257323438 556704525 /nfs/dbraw/zinc/70/45/25/556704525.db2.gz WKEFVCNHZFPGGT-AREMUKBSSA-N 0 0 430.479 4.730 40 0 IJABRN COc1ccc(C)cc1NC(=O)c1cc([C@@H]2CCCN(C(=O)C3CCCCC3)C2)no1 ZINC000019133789 556705111 /nfs/dbraw/zinc/70/51/11/556705111.db2.gz NWOUAZFNMOFORL-GOSISDBHSA-N 0 0 425.529 4.530 40 0 IJABRN Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H]([C@@H]1CCCN(C(=O)[C@@H](C)c3ccc(C)cc3)C1)N2 ZINC000019135881 556706427 /nfs/dbraw/zinc/70/64/27/556706427.db2.gz YKJGODAWEMRBOW-OJAHFUOMSA-N 0 0 434.506 4.830 40 0 IJABRN CN1C(=O)CCC[C@]12CN(C(=O)C1(c3ccccc3)CCCCC1)C[C@H]2c1ccccc1 ZINC000257338386 556706656 /nfs/dbraw/zinc/70/66/56/556706656.db2.gz YXDFVECNQLSJBO-RBJSKKJNSA-N 0 0 430.592 4.896 40 0 IJABRN O=C(NCCCCn1ccnc1)C1(Cc2cccc(-c3cccc(F)c3)c2)CCOCC1 ZINC000257225299 556708101 /nfs/dbraw/zinc/70/81/01/556708101.db2.gz FFRFMDMJXBDLAJ-UHFFFAOYSA-N 0 0 435.543 4.625 40 0 IJABRN Cc1ccc(CC(=O)N2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2ccncc2C)cc1 ZINC000019209706 556708576 /nfs/dbraw/zinc/70/85/76/556708576.db2.gz TUTWYCFGDMYPAB-HSZRJFAPSA-N 0 0 429.568 4.518 40 0 IJABRN Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@@H]1CCCN(C(=O)C(C)(C)Oc3ccc(C)cc3)C1)N2 ZINC000019210742 556708890 /nfs/dbraw/zinc/70/88/90/556708890.db2.gz NIGIJCQHIWFDCG-YZGWKJHDSA-N 0 0 446.542 4.587 40 0 IJABRN O=C(c1cccc(Nc2ncccn2)c1)N1CCC2(CO[C@H](Cc3cccc(F)c3)C2)CC1 ZINC000257234884 556709602 /nfs/dbraw/zinc/70/96/02/556709602.db2.gz GVLUJDQRNMDWKI-HSZRJFAPSA-N 0 0 446.526 4.613 40 0 IJABRN O=C(CN1CC[C@]2(CCCO2)[C@@H](OCc2ccccc2)C1)Nc1cccc2ccccc21 ZINC000257235927 556709962 /nfs/dbraw/zinc/70/99/62/556709962.db2.gz HACKTNOVTDPUSH-AHKZPQOWSA-N 0 0 430.548 4.619 40 0 IJABRN CNC(=O)[C@]1(Cc2cccc(-c3ccc(C)cc3)c2)CCN(C(=O)c2cc(C(C)C)no2)C1 ZINC000019212577 556709989 /nfs/dbraw/zinc/70/99/89/556709989.db2.gz RUJBUOUSRQPKSX-MHZLTWQESA-N 0 0 445.563 4.594 40 0 IJABRN Cc1cc(C)cc(-c2cccc(CC3(C(=O)N[C@@H](C)C[NH+]4CCCC4)CCOCC3)c2)c1 ZINC000257295143 556716829 /nfs/dbraw/zinc/71/68/29/556716829.db2.gz QXEGKTAQOAVIHX-QHCPKHFHSA-N 0 0 434.624 4.910 40 0 IJABRN C[C@@H](O)CC(C)(C)NC(=O)C1(Cc2cccc(-c3ccc(F)c(F)c3)c2)CCOCC1 ZINC000257298584 556716963 /nfs/dbraw/zinc/71/69/63/556716963.db2.gz RMJGUHMCXSUXEL-QGZVFWFLSA-N 0 0 431.523 4.637 40 0 IJABRN COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCc3ccncc3)CCOCC2)cc1 ZINC000257311188 556718454 /nfs/dbraw/zinc/71/84/54/556718454.db2.gz UIICJOSDPXJASG-UHFFFAOYSA-N 0 0 434.511 4.552 40 0 IJABRN COC[C@@H](C)N(Cc1cccc(C)c1)C(=O)c1cc(-c2ccncc2)c2cnccc2n1 ZINC000019234903 556719409 /nfs/dbraw/zinc/71/94/09/556719409.db2.gz LTFCAMMIMLVXMP-LJQANCHMSA-N 0 0 426.520 4.678 40 0 IJABRN Cc1ccccc1C(=O)N[C@H](c1ccccn1)C1CCN(Cc2cnc(C(C)C)nc2)CC1 ZINC000019236888 556721899 /nfs/dbraw/zinc/72/18/99/556721899.db2.gz MBDWEEQMJCWDRS-VWLOTQADSA-N 0 0 443.595 4.687 40 0 IJABRN Cc1ccnn1[C@H](C)C(=O)N1CCC[C@@H](c2nc(-c3cccs3)cc(C(F)(F)F)n2)C1 ZINC000019238254 556722947 /nfs/dbraw/zinc/72/29/47/556722947.db2.gz CVSBLEVHIOEDJY-HUUCEWRRSA-N 0 0 449.502 4.696 40 0 IJABRN Cc1cnccc1-c1cnc(C)nc1[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000019239806 556725670 /nfs/dbraw/zinc/72/56/70/556725670.db2.gz IURWBXAKUKMNTA-NRFANRHFSA-N 0 0 442.972 4.725 40 0 IJABRN Cc1nc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)CCc2ccccc2F)cc(N(C)C)n1 ZINC000019240857 556726598 /nfs/dbraw/zinc/72/65/98/556726598.db2.gz CKDDCBVIHWMZGI-HSZRJFAPSA-N 0 0 445.542 4.504 40 0 IJABRN COC(=O)c1c(C)c(C(=O)Nc2cccc(C)c2)sc1NC(=O)c1cccc(OC)c1 ZINC000000872083 556727065 /nfs/dbraw/zinc/72/70/65/556727065.db2.gz QKZSKEGJLQBESC-UHFFFAOYSA-N 0 0 438.505 4.665 40 0 IJABRN CCn1c(CNc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc2ccccc21 ZINC000000873940 556728269 /nfs/dbraw/zinc/72/82/69/556728269.db2.gz HAPOPWAVDUGIDT-UHFFFAOYSA-N 0 0 435.528 4.933 40 0 IJABRN Cc1cccc(NCc2nnc(SCC(=O)NCc3ccccc3)n2-c2ccccc2)c1 ZINC000000877645 556729778 /nfs/dbraw/zinc/72/97/78/556729778.db2.gz YFNZAUCBUBOTTF-UHFFFAOYSA-N 0 0 443.576 4.596 40 0 IJABRN Cc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=O)NC3CCCCC3)cc2c1 ZINC000000880567 556732333 /nfs/dbraw/zinc/73/23/33/556732333.db2.gz CYOIDOYJQPMQEG-UHFFFAOYSA-N 0 0 447.535 4.610 40 0 IJABRN COc1ccc(-n2c(-c3ccc(F)cc3)cnc2SCC(=O)NCc2ccco2)cc1 ZINC000000881666 556732915 /nfs/dbraw/zinc/73/29/15/556732915.db2.gz QMHJOMAVDKSCRM-UHFFFAOYSA-N 0 0 437.496 4.689 40 0 IJABRN COc1ccc2cc(CN(Cc3ccco3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2c1 ZINC000000883258 556733684 /nfs/dbraw/zinc/73/36/84/556733684.db2.gz ZKCIJDLQBYYNBC-KRWDZBQOSA-N 0 0 447.560 4.768 40 0 IJABRN O=C([C@@H]1CCCCO1)N1CCC[C@@H](c2nc(Nc3cccc(F)c3)n3ccsc23)C1 ZINC000019294200 556734184 /nfs/dbraw/zinc/73/41/84/556734184.db2.gz XWTZTMQSXWHDHE-QAPCUYQASA-N 0 0 428.533 4.554 40 0 IJABRN Cc1cc(C)cc(N(C(=O)c2cnccn2)[C@@H](C(=O)NC2CCCC2)c2cccs2)c1 ZINC000000883496 556734209 /nfs/dbraw/zinc/73/42/09/556734209.db2.gz YOHYEUKOAATYCA-JOCHJYFZSA-N 0 0 434.565 4.602 40 0 IJABRN COc1ccc(CN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C(=S)NCC(C)C)cc1 ZINC000000884195 556734300 /nfs/dbraw/zinc/73/43/00/556734300.db2.gz KOEFVIPJZQOAQP-UHFFFAOYSA-N 0 0 437.609 4.686 40 0 IJABRN Cc1cc(C)cc(N(C(=O)c2cnccn2)[C@H](C(=O)NC2CCCC2)c2cccs2)c1 ZINC000000883494 556734304 /nfs/dbraw/zinc/73/43/04/556734304.db2.gz YOHYEUKOAATYCA-QFIPXVFZSA-N 0 0 434.565 4.602 40 0 IJABRN COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N(C)C4CCCCC4)c3N2)c1 ZINC000000884215 556734330 /nfs/dbraw/zinc/73/43/30/556734330.db2.gz CRYVPNMIADEVKM-MOPGFXCFSA-N 0 0 436.478 4.957 40 0 IJABRN Cc1ccc(NC(=S)N(Cc2cc3ccc(C)cc3[nH]c2=O)C[C@@H]2CCCO2)c(C)c1 ZINC000000885043 556735972 /nfs/dbraw/zinc/73/59/72/556735972.db2.gz NLJZZPPDEXZRGO-NRFANRHFSA-N 0 0 435.593 4.831 40 0 IJABRN C[C@@H](Sc1nnc(COc2ccccc2)n1-c1ccccc1)C(=O)Nc1ccccc1 ZINC000000887818 556738747 /nfs/dbraw/zinc/73/87/47/556738747.db2.gz QZWOOTKCQUIJGU-GOSISDBHSA-N 0 0 430.533 4.966 40 0 IJABRN CCc1ccccc1NC(=S)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@H]1CCCO1 ZINC000000894881 556740410 /nfs/dbraw/zinc/74/04/10/556740410.db2.gz PFCVSAUOWDTIJT-OAQYLSRUSA-N 0 0 435.593 4.777 40 0 IJABRN COc1ccccc1NC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1 ZINC000000901383 556742150 /nfs/dbraw/zinc/74/21/50/556742150.db2.gz MCODXHYFWCOGKA-UHFFFAOYSA-N 0 0 425.457 4.963 40 0 IJABRN CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)N1CCCc2ccccc21 ZINC000000902838 556742327 /nfs/dbraw/zinc/74/23/27/556742327.db2.gz IKKPAXBUNSGNBO-UHFFFAOYSA-N 0 0 436.581 4.565 40 0 IJABRN O=C(CSc1nnc(-c2ccccc2O)o1)N1c2ccccc2CCc2ccccc21 ZINC000000905436 556743381 /nfs/dbraw/zinc/74/33/81/556743381.db2.gz XNDMCUNTMHMWHL-UHFFFAOYSA-N 0 0 429.501 4.998 40 0 IJABRN Cc1ccc2[nH]c(=O)c(CN(C3CCCC3)S(=O)(=O)c3ccccc3Cl)cc2c1 ZINC000000913985 556745605 /nfs/dbraw/zinc/74/56/05/556745605.db2.gz IBRMCYVZLPXJEJ-UHFFFAOYSA-N 0 0 430.957 4.623 40 0 IJABRN C[C@@H](Oc1ccccc1)c1nnc(SCC(=O)Nc2cc(Cl)ccc2Cl)n1C ZINC000013849568 556746134 /nfs/dbraw/zinc/74/61/34/556746134.db2.gz UNBFMHBPEMSHBO-GFCCVEGCSA-N 0 0 437.352 4.993 40 0 IJABRN COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C)cc2)n1Cc1ccco1 ZINC000000915780 556746362 /nfs/dbraw/zinc/74/63/62/556746362.db2.gz NBZNRMBIOWGGRX-UHFFFAOYSA-N 0 0 434.521 4.634 40 0 IJABRN CCOC(=O)CSc1nnc(COc2cccc3ccccc32)n1Cc1ccccc1 ZINC000000916436 556746914 /nfs/dbraw/zinc/74/69/14/556746914.db2.gz YIOLUAFBOFWFMX-UHFFFAOYSA-N 0 0 433.533 4.714 40 0 IJABRN O=C(c1cccnc1)N1CCC[C@H](c2nc(Nc3ccccc3)cc(-c3cccnc3)n2)C1 ZINC000019373133 556749853 /nfs/dbraw/zinc/74/98/53/556749853.db2.gz KZQRBDCWPRGZFB-NRFANRHFSA-N 0 0 436.519 4.697 40 0 IJABRN O=C(CCCc1c[nH]c2ccccc12)N1CCC[C@]2(CCC(=O)N2)[C@H]1c1ccc(F)cc1 ZINC000019376020 556751809 /nfs/dbraw/zinc/75/18/09/556751809.db2.gz UUHUDVUQKDDYEH-FTJBHMTQSA-N 0 0 433.527 4.642 40 0 IJABRN Cc1ccc(NC(=O)CSc2nnc3c4c5c(sc4ncn23)C[C@@H](C)CC5)cc1C ZINC000000929607 556755513 /nfs/dbraw/zinc/75/55/13/556755513.db2.gz CCSGKZVSLUFPGA-LBPRGKRZSA-N 0 0 437.594 4.811 40 0 IJABRN Nc1ccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3)n2-c2ccccc2)cc1 ZINC000000930578 556756095 /nfs/dbraw/zinc/75/60/95/556756095.db2.gz USDSLKAAORBFFN-UHFFFAOYSA-N 0 0 435.940 4.901 40 0 IJABRN 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Cc1cccc(CN(C(=O)COc2ccc(Cl)c(C)c2)[C@@H](C)C(=O)NC(C)(C)C)c1 ZINC000222737345 557381420 /nfs/dbraw/zinc/38/14/20/557381420.db2.gz JPBTVUYCXOQPGP-SFHVURJKSA-N 0 0 430.976 4.668 40 0 IJABRN Cc1cccc(CN(C(=O)CSCc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)(C)C)c1 ZINC000222739784 557381778 /nfs/dbraw/zinc/38/17/78/557381778.db2.gz VKKNVABGTVDZLO-SFHVURJKSA-N 0 0 430.589 4.699 40 0 IJABRN Cc1cc(C)cc(NC(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1 ZINC000113962766 557382441 /nfs/dbraw/zinc/38/24/41/557382441.db2.gz OHLTZDHYKMGKLR-UHFFFAOYSA-N 0 0 428.476 4.507 40 0 IJABRN Cc1cccc(CNC(=O)c2ccc(CN(c3cc(C)cc(C)c3)S(C)(=O)=O)cc2)c1 ZINC000113963707 557382973 /nfs/dbraw/zinc/38/29/73/557382973.db2.gz IULRVQLTGNHLLA-UHFFFAOYSA-N 0 0 436.577 4.508 40 0 IJABRN CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Br)cc2F)o1 ZINC000222760439 557383884 /nfs/dbraw/zinc/38/38/84/557383884.db2.gz XTNULABRTOYEMN-ROUUACIJSA-N 0 0 432.318 4.846 40 0 IJABRN CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCc2ccc3ccccc3c2)cc1 ZINC000222763875 557384104 /nfs/dbraw/zinc/38/41/04/557384104.db2.gz KMSWOENIWLTCCI-UHFFFAOYSA-N 0 0 444.556 4.736 40 0 IJABRN Cc1ccc(C(=O)NCc2ccc3ccccc3c2)cc1NS(=O)(=O)c1ccccc1 ZINC000222777527 557385883 /nfs/dbraw/zinc/38/58/83/557385883.db2.gz NMJOHERWQPSTGW-UHFFFAOYSA-N 0 0 430.529 4.879 40 0 IJABRN Cc1ccc(CN(C(=O)CSCc2cccc(C)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 ZINC000222780474 557386103 /nfs/dbraw/zinc/38/61/03/557386103.db2.gz APRSWYOVPZWEKC-HXUWFJFHSA-N 0 0 426.626 4.869 40 0 IJABRN Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC(C)(C)Cc3ccccc3)c2C)cc1 ZINC000222779734 557386112 /nfs/dbraw/zinc/38/61/12/557386112.db2.gz ILSLBVAJTMXYKK-UHFFFAOYSA-N 0 0 436.577 4.855 40 0 IJABRN Cc1cc(Cc2ccccc2)cc([C@@H]2CCCN(CC(=O)Nc3ccnn3C(C)C)C2)n1 ZINC000072354170 557387324 /nfs/dbraw/zinc/38/73/24/557387324.db2.gz RHGVCMHOUKLFDS-HSZRJFAPSA-N 0 0 431.584 4.576 40 0 IJABRN CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Br)cc1 ZINC000222797264 557387901 /nfs/dbraw/zinc/38/79/01/557387901.db2.gz LUFCAENPPUAXPY-RTBURBONSA-N 0 0 427.371 4.627 40 0 IJABRN CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(C)cc1 ZINC000222803060 557388409 /nfs/dbraw/zinc/38/84/09/557388409.db2.gz BKXSIFSDJGCHQB-QHCPKHFHSA-N 0 0 442.625 4.569 40 0 IJABRN CN(C)c1ncc(-c2ccccc2)c([C@H]2CCCN(C(=O)CCOc3cccc(F)c3)C2)n1 ZINC000072376670 557388712 /nfs/dbraw/zinc/38/87/12/557388712.db2.gz CJEICIMBUYECNJ-FQEVSTJZSA-N 0 0 448.542 4.524 40 0 IJABRN Nc1ncc(-c2ccccc2F)c([C@@H]2CCCCN2C(=O)Cc2c[nH]c3ccccc23)n1 ZINC000072377076 557388988 /nfs/dbraw/zinc/38/89/88/557388988.db2.gz XIXPFTIBEWFFEW-QFIPXVFZSA-N 0 0 429.499 4.643 40 0 IJABRN CCC(=O)N(Cc1cccc(Br)c1)[C@@H](Cc1ccccc1)C(=O)NCC(C)C ZINC000222829431 557391075 /nfs/dbraw/zinc/39/10/75/557391075.db2.gz UFUNTACQUYIGIV-NRFANRHFSA-N 0 0 445.401 4.571 40 0 IJABRN Cc1cccc(C)c1NC(=O)CSc1nnc([C@@H](C)Oc2ccccc2Cl)n1C ZINC000013870588 557391509 /nfs/dbraw/zinc/39/15/09/557391509.db2.gz KULAFBYLTGVHBD-OAHLLOKOSA-N 0 0 430.961 4.956 40 0 IJABRN CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@H](C)Oc1ccccc1Cl ZINC000013870805 557391854 /nfs/dbraw/zinc/39/18/54/557391854.db2.gz FIORRADPUOOOGM-ZDUSSCGKSA-N 0 0 434.924 4.961 40 0 IJABRN CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C(C)C)cc1 ZINC000222837408 557392115 /nfs/dbraw/zinc/39/21/15/557392115.db2.gz AGLNNNRZNAMCFG-XMMPIXPASA-N 0 0 440.584 4.529 40 0 IJABRN CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3ccccc3OC)n2CC)cc1 ZINC000013871561 557392591 /nfs/dbraw/zinc/39/25/91/557392591.db2.gz SVGSZYKZWDXSHC-MRXNPFEDSA-N 0 0 440.569 4.740 40 0 IJABRN CCOc1ccc(NC(=O)CSc2nnc(COc3ccc(C)cc3C)n2CC)cc1 ZINC000013879597 557392931 /nfs/dbraw/zinc/39/29/31/557392931.db2.gz VQGGKUXFLNCTST-UHFFFAOYSA-N 0 0 440.569 4.623 40 0 IJABRN CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 ZINC000222852704 557394456 /nfs/dbraw/zinc/39/44/56/557394456.db2.gz LRIVDGFBBWUMHJ-KRWDZBQOSA-N 0 0 430.976 4.613 40 0 IJABRN CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(Cl)cc1 ZINC000013841867 557394471 /nfs/dbraw/zinc/39/44/71/557394471.db2.gz LKVJKTFAXCXQTF-UHFFFAOYSA-N 0 0 437.352 4.915 40 0 IJABRN CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1 ZINC000013842696 557394952 /nfs/dbraw/zinc/39/49/52/557394952.db2.gz HDODPUJZFYTBPW-UHFFFAOYSA-N 0 0 440.569 4.740 40 0 IJABRN Cc1ccccc1CSCC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC(C)(C)C ZINC000222865241 557395857 /nfs/dbraw/zinc/39/58/57/557395857.db2.gz WOGLHHXTAAUZED-GOSISDBHSA-N 0 0 430.589 4.699 40 0 IJABRN COc1ccc2c(c1)[C@@H](NS(=O)(=O)c1cc(C(C)C)c(OC)cc1C)CC(C)(C)O2 ZINC000222874347 557396667 /nfs/dbraw/zinc/39/66/67/557396667.db2.gz UVUYCKGZESAHSB-IBGZPJMESA-N 0 0 433.570 4.716 40 0 IJABRN CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1cccc(Cl)c1 ZINC000222888718 557398759 /nfs/dbraw/zinc/39/87/59/557398759.db2.gz VLMIQFVAEPMJFM-OAHLLOKOSA-N 0 0 439.408 4.780 40 0 IJABRN CC(C)c1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 ZINC000222893018 557399569 /nfs/dbraw/zinc/39/95/69/557399569.db2.gz IPCRSNFMVFZMOV-SFHVURJKSA-N 0 0 428.548 4.660 40 0 IJABRN Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)c1 ZINC000013992484 557400769 /nfs/dbraw/zinc/40/07/69/557400769.db2.gz YMRVXXCLNPILNC-IBGZPJMESA-N 0 0 438.549 4.819 40 0 IJABRN CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CSCc1ccc(Cl)cc1 ZINC000222901507 557400920 /nfs/dbraw/zinc/40/09/20/557400920.db2.gz FIALLOPUSIFSOQ-QFIPXVFZSA-N 0 0 447.044 4.948 40 0 IJABRN COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc1 ZINC000013997994 557402595 /nfs/dbraw/zinc/40/25/95/557402595.db2.gz LXGJKVZOGGQLPU-CXUHLZMHSA-N 0 0 436.533 4.765 40 0 IJABRN CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1 ZINC000222919951 557402609 /nfs/dbraw/zinc/40/26/09/557402609.db2.gz QXXWMVALPWIGAZ-MRXNPFEDSA-N 0 0 437.367 4.706 40 0 IJABRN CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl ZINC000222934718 557405046 /nfs/dbraw/zinc/40/50/46/557405046.db2.gz BNBIJJZSWSNIRF-ZDUSSCGKSA-N 0 0 427.759 4.743 40 0 IJABRN CC[C@@H](NC(=O)[C@@H](CC)Oc1ccc(C(C)(C)C)cc1)c1ccc(S(C)(=O)=O)cc1 ZINC000222940032 557406031 /nfs/dbraw/zinc/40/60/31/557406031.db2.gz ODMVGMVPNREICV-FGZHOGPDSA-N 0 0 431.598 4.813 40 0 IJABRN COC(=O)c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC(C)C)o1 ZINC000222947201 557407137 /nfs/dbraw/zinc/40/71/37/557407137.db2.gz MLGSPLWINYVFRO-FCHUYYIVSA-N 0 0 435.549 4.757 40 0 IJABRN CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1cc(C)cc(C)c1 ZINC000222949046 557407203 /nfs/dbraw/zinc/40/72/03/557407203.db2.gz HFAMGVFIDXORKF-OAQYLSRUSA-N 0 0 426.626 4.870 40 0 IJABRN CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CSCc1c(F)cccc1Cl ZINC000222969808 557409560 /nfs/dbraw/zinc/40/95/60/557409560.db2.gz NEXQYBIFXGEFMZ-FQEVSTJZSA-N 0 0 436.980 4.574 40 0 IJABRN CC[C@H](Oc1ccc(C)cc1C)C(=O)NCc1nc(-c2cccc(Br)c2)no1 ZINC000222973903 557410113 /nfs/dbraw/zinc/41/01/13/557410113.db2.gz DFZJPWDZKWPTJI-KRWDZBQOSA-N 0 0 444.329 4.590 40 0 IJABRN COCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cc(Cl)ccc2C)o1 ZINC000223030625 557417836 /nfs/dbraw/zinc/41/78/36/557417836.db2.gz FBFDXVZWAJEBPS-LEWJYISDSA-N 0 0 427.957 4.922 40 0 IJABRN COCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(Cl)c2C)o1 ZINC000223029363 557417878 /nfs/dbraw/zinc/41/78/78/557417878.db2.gz CIDOAPHDWBUVKP-NHCUHLMSSA-N 0 0 427.957 4.922 40 0 IJABRN CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccc(Cl)cc1 ZINC000014126505 557420975 /nfs/dbraw/zinc/42/09/75/557420975.db2.gz DOTPHHUNKFQLER-UHFFFAOYSA-N 0 0 430.961 4.878 40 0 IJABRN CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1nc2ccccc2s1 ZINC000014122474 557421027 /nfs/dbraw/zinc/42/10/27/557421027.db2.gz UTMQHGIDCKIVFX-UHFFFAOYSA-N 0 0 439.566 4.526 40 0 IJABRN COc1ccc(CNC(=O)[C@H](Cc2ccccc2)N(Cc2ccccc2)C(=O)C(C)C)cc1 ZINC000223059411 557423215 /nfs/dbraw/zinc/42/32/15/557423215.db2.gz JSXILYPTPMHFPR-SANMLTNESA-N 0 0 444.575 4.608 40 0 IJABRN CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)ccc1C ZINC000223066733 557424796 /nfs/dbraw/zinc/42/47/96/557424796.db2.gz GOQPIUHXYPTAKV-RTBURBONSA-N 0 0 430.976 4.668 40 0 IJABRN CN(c1ccc2sc(C(=O)Nc3cc(Cl)cc(Cl)c3)cc2c1)S(C)(=O)=O ZINC000223072521 557426044 /nfs/dbraw/zinc/42/60/44/557426044.db2.gz QWMYNJHLTXNTLI-UHFFFAOYSA-N 0 0 429.350 4.856 40 0 IJABRN CN(c1ccc2sc(C(=O)Nc3c(Cl)cccc3Cl)cc2c1)S(C)(=O)=O ZINC000223072336 557426119 /nfs/dbraw/zinc/42/61/19/557426119.db2.gz ISLKQVVGVMWGDB-UHFFFAOYSA-N 0 0 429.350 4.856 40 0 IJABRN COCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1c(C)c(C)n(-c2ccccc2)c1C ZINC000223077186 557426976 /nfs/dbraw/zinc/42/69/76/557426976.db2.gz KVVXTXOGFOIQBT-BJKOFHAPSA-N 0 0 434.609 4.807 40 0 IJABRN CC(C)CNC(=O)c1ccccc1NC(=O)CSCc1ccc(Br)cc1 ZINC000014155433 557427184 /nfs/dbraw/zinc/42/71/84/557427184.db2.gz RARMBYYWJSHMMO-UHFFFAOYSA-N 0 0 435.387 4.707 40 0 IJABRN COc1ccc(NC(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(F)cc2)cc1OC ZINC000223079949 557427378 /nfs/dbraw/zinc/42/73/78/557427378.db2.gz ACPHLBPQSFNMLE-UHFFFAOYSA-N 0 0 434.467 4.688 40 0 IJABRN CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cccc(C)c1C ZINC000223080713 557427735 /nfs/dbraw/zinc/42/77/35/557427735.db2.gz FQOHGRUSWQFLDQ-IEBWSBKVSA-N 0 0 430.976 4.668 40 0 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568690869 /nfs/dbraw/zinc/69/08/69/568690869.db2.gz KGDZEYPKMAGSJU-XLGIIRLISA-N 0 0 429.564 4.671 40 0 IJABRN O=C(c1cccc2ncccc21)N1CCC[C@]2(C[C@@H](Oc3ccc(F)c(Cl)c3)CO2)C1 ZINC000257258732 568692715 /nfs/dbraw/zinc/69/27/15/568692715.db2.gz KVGPGAZQXPJEDP-OSPHWJPCSA-N 0 0 440.902 4.870 40 0 IJABRN Cc1ccc(C(=O)N2CCC[C@](COc3ccccc3)(CC(=O)N3CCCCC3)C2)cc1 ZINC000257260101 568693236 /nfs/dbraw/zinc/69/32/36/568693236.db2.gz LBHIMBDZNIRCQQ-MHZLTWQESA-N 0 0 434.580 4.699 40 0 IJABRN COc1ccc2c(c1)[C@H]1OCC3(CCN(C(=O)c4scnc4C)CC3)C[C@@H]1C(C)(C)O2 ZINC000257266443 568695750 /nfs/dbraw/zinc/69/57/50/568695750.db2.gz MDAPPLFREVQYHB-AZUAARDMSA-N 0 0 442.581 4.631 40 0 IJABRN O=C([O-])c1ccc(-c2ccc(C[N@@H+]3CCC[C@H]3c3ccc4c(c3)OCCCO4)o2)cc1O ZINC000257267118 568696229 /nfs/dbraw/zinc/69/62/29/568696229.db2.gz MGATWTXOVCPQQK-FQEVSTJZSA-N 0 0 435.476 4.849 40 0 IJABRN O=C(COc1ccc(F)cc1F)N1CCCC[C@H]1c1ncc(Cc2ccc(F)cc2)o1 ZINC000257274887 568700077 /nfs/dbraw/zinc/70/00/77/568700077.db2.gz NNBHJJAZDYAIJA-FQEVSTJZSA-N 0 0 430.426 4.815 40 0 IJABRN Cc1nc(-c2ccc(N[C@H](c3cccc(Oc4ncccn4)c3)[C@H](O)[C@H](C)O)cc2)cs1 ZINC000257284372 568704237 /nfs/dbraw/zinc/70/42/37/568704237.db2.gz PCKRNYYHITVMQA-WADWEFIESA-N 0 0 448.548 4.596 40 0 IJABRN COc1ccc(OCC(=O)N2CCC[C@@H]2c2ncc(Cc3ccc(Cl)cc3)o2)cc1 ZINC000257290743 568707180 /nfs/dbraw/zinc/70/71/80/568707180.db2.gz QEDITFBAHSPDGQ-OAQYLSRUSA-N 0 0 426.900 4.670 40 0 IJABRN COc1cccc(Cc2cnc([C@@H]3CCCCN3C(=O)c3cn4c(cccc4C)n3)o2)c1 ZINC000257293496 568708154 /nfs/dbraw/zinc/70/81/54/568708154.db2.gz QPSMJLKEDDIRMR-QFIPXVFZSA-N 0 0 430.508 4.598 40 0 IJABRN CN(C)C(=O)C1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)c2ccccc2)CC1 ZINC000257296580 568709768 /nfs/dbraw/zinc/70/97/68/568709768.db2.gz RDKXOSABJQQCAO-UHFFFAOYSA-N 0 0 432.589 4.968 40 0 IJABRN Cc1cc(C)cc(C2(C(=O)N3CCOC[C@H](Cc4cccc5occc54)C3)CCOCC2)c1 ZINC000257301489 568711740 /nfs/dbraw/zinc/71/17/40/568711740.db2.gz RYQQOVSZTLYQCN-JOCHJYFZSA-N 0 0 447.575 4.816 40 0 IJABRN CCc1cccc2c(CN3CCO[C@@H](c4c5ccccc5sc4C(=O)NC)C3)cn(C)c21 ZINC000257306490 568714139 /nfs/dbraw/zinc/71/41/39/568714139.db2.gz SULWZDOJZPUQQO-OAQYLSRUSA-N 0 0 447.604 4.889 40 0 IJABRN Cc1ocnc1C(=O)N1CCC2(CC1)CO[C@@H]1c3cc(Cl)ccc3OC(C)(C)[C@H]1C2 ZINC000257308721 568714785 /nfs/dbraw/zinc/71/47/85/568714785.db2.gz TXVVUHKVUYVUTQ-FXAWDEMLSA-N 0 0 430.932 4.808 40 0 IJABRN CC1(C(=O)N2CCC[C@@H](Cc3cccc4ncccc34)CC2)CCN(c2ncccn2)CC1 ZINC000257313538 568717089 /nfs/dbraw/zinc/71/70/89/568717089.db2.gz UTAYIWOSVJVISY-OAQYLSRUSA-N 0 0 443.595 4.503 40 0 IJABRN CC(C)CC(=O)N1CCC[C@](COc2ccccc2)(CC(=O)N(C)Cc2ccccc2)C1 ZINC000257322946 568721462 /nfs/dbraw/zinc/72/14/62/568721462.db2.gz WIEAXAVZTFTTRG-MHZLTWQESA-N 0 0 436.596 4.769 40 0 IJABRN Cc1cc(Nc2ccccn2)cc([C@H]2CN(C(=O)CCCc3ccc(F)cc3)CCO2)n1 ZINC000257323653 568721672 /nfs/dbraw/zinc/72/16/72/568721672.db2.gz WLGRDHZROIQABW-HSZRJFAPSA-N 0 0 434.515 4.591 40 0 IJABRN Cc1cc(Nc2ccccn2)cc([C@@H]2CN(C(=O)CCCc3ccc(F)cc3)CCO2)n1 ZINC000257323654 568721749 /nfs/dbraw/zinc/72/17/49/568721749.db2.gz WLGRDHZROIQABW-QHCPKHFHSA-N 0 0 434.515 4.591 40 0 IJABRN O=C([C@H](c1ccccc1)C1CCCCC1)N1CCOC[C@H](Cc2ccc3nccn3c2)C1 ZINC000257331275 568724990 /nfs/dbraw/zinc/72/49/90/568724990.db2.gz XSCPIXUAYYPIMP-ATIYNZHBSA-N 0 0 431.580 4.716 40 0 IJABRN CC1(C)Oc2ccccc2[C@H]2OCC3(CCN(C(=O)c4cccc5c4OCCO5)CC3)C[C@@H]21 ZINC000257331700 568725190 /nfs/dbraw/zinc/72/51/90/568725190.db2.gz XTWXTOKFSAACQN-NZQKXSOJSA-N 0 0 449.547 4.629 40 0 IJABRN O=C(NCCc1ccncc1)C1(Cc2cccc(-c3ccc(F)c(F)c3)c2)CCOCC1 ZINC000257333502 568726025 /nfs/dbraw/zinc/72/60/25/568726025.db2.gz YBUZRGGTIPIGRI-UHFFFAOYSA-N 0 0 436.502 4.725 40 0 IJABRN Cc1cccc(Nc2cccc([C@H]3CN(C(=O)CCCc4ccc(F)cc4)CCO3)n2)n1 ZINC000257334798 568726443 /nfs/dbraw/zinc/72/64/43/568726443.db2.gz YHKUQFTYVHVAPN-JOCHJYFZSA-N 0 0 434.515 4.591 40 0 IJABRN O=C([O-])COc1ccc(C[N@@H+]2CCC[C@@H](c3ncc(Cc4ccccc4Cl)o3)C2)cc1 ZINC000257336866 568727320 /nfs/dbraw/zinc/72/73/20/568727320.db2.gz YQIMJDCGTRXUCC-LJQANCHMSA-N 0 0 440.927 4.762 40 0 IJABRN CC(C)C(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(Oc5ncccn5)cc4)OCC[C@@]31C2 ZINC000257337048 568727425 /nfs/dbraw/zinc/72/74/25/568727425.db2.gz YRDMZOAIALCHDU-WMLBDHLOSA-N 0 0 435.568 4.924 40 0 IJABRN CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(Cl)c(N4CCCCC4)c3)sc2c1 ZINC000257340479 568728603 /nfs/dbraw/zinc/72/86/03/568728603.db2.gz ZGIIWXJZBOABHQ-UHFFFAOYSA-N 0 0 449.985 4.596 40 0 IJABRN COc1cc(C)ccc1OCC(=O)N1CCC[C@H](c2ncc(Cc3ccc(F)cc3)o2)C1 ZINC000257342804 568729878 /nfs/dbraw/zinc/72/98/78/568729878.db2.gz ZQFZYJUFLATZBE-IBGZPJMESA-N 0 0 438.499 4.507 40 0 IJABRN COc1cc(/C=C/C(=O)Nc2nnc([C@@H]3CCCO3)s2)ccc1OCc1ccccc1 ZINC000027345784 568759690 /nfs/dbraw/zinc/75/96/90/568759690.db2.gz HDSNFVLROXWLKQ-RDELFYGPSA-N 0 0 437.521 4.629 40 0 IJABRN CCN(Cc1ccccc1)C(=O)c1nc(-c2ccnn2-c2ccc(C)cc2)n2ccncc12 ZINC000306126429 568764172 /nfs/dbraw/zinc/76/41/72/568764172.db2.gz DVJOFXRPWKEDRQ-UHFFFAOYSA-N 0 0 436.519 4.553 40 0 IJABRN COc1ccc(F)cc1-c1ccc2nc([C@H]3CCCN(C(=O)c4cccs4)C3)nn2c1 ZINC000306132895 568767477 /nfs/dbraw/zinc/76/74/77/568767477.db2.gz LVKMYUWKOLVBHM-INIZCTEOSA-N 0 0 436.512 4.625 40 0 IJABRN COc1cc(C(=O)Nc2ccc(Cl)cc2[C@@H](O)c2ccccc2)cc(OC)c1OC ZINC000072230014 568783250 /nfs/dbraw/zinc/78/32/50/568783250.db2.gz IYMWHKMCXBGPMM-NRFANRHFSA-N 0 0 427.884 4.700 40 0 IJABRN O=C(OCc1cccc(F)c1)c1cccc(-n2nnnc2SCc2cccc(F)c2)c1 ZINC000001441901 568788416 /nfs/dbraw/zinc/78/84/16/568788416.db2.gz LVRMGFHRSYHSOI-UHFFFAOYSA-N 0 0 438.459 4.590 40 0 IJABRN COC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)COc1ccccc1Cl ZINC000002889765 568789577 /nfs/dbraw/zinc/78/95/77/568789577.db2.gz QSSYIAJCEIMIKO-UHFFFAOYSA-N 0 0 431.897 4.881 40 0 IJABRN COc1ccc2[nH]cc(CCN3C(=O)c4[nH]nc(-c5ccccc5)c4[C@@H]3c3ccccn3)c2c1 ZINC000066088235 568795072 /nfs/dbraw/zinc/79/50/72/568795072.db2.gz LXANIHPOELVMQS-SANMLTNESA-N 0 0 449.514 4.750 40 0 IJABRN Cc1cc(Br)ccc1Nc1cc(-c2cccnc2)nc(N[C@@H](CO)C(C)C)n1 ZINC000328956535 568807480 /nfs/dbraw/zinc/80/74/80/568807480.db2.gz AGWSYCCQEJGYCG-IBGZPJMESA-N 0 0 442.361 4.782 40 0 IJABRN FC(F)(F)Oc1ccccc1Nc1cc(-c2ccccn2)nc(NC2CCCCC2)n1 ZINC000328957952 568807560 /nfs/dbraw/zinc/80/75/60/568807560.db2.gz AMSRSXPYLWFJKH-UHFFFAOYSA-N 0 0 429.446 4.769 40 0 IJABRN CC[C@H](C)Nc1nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)cc(-c2ccccn2)n1 ZINC000328959425 568807835 /nfs/dbraw/zinc/80/78/35/568807835.db2.gz ATZJCRYFLCFMLO-LBPRGKRZSA-N 0 0 437.853 4.888 40 0 IJABRN Fc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NC3CC3)n2)c(F)c1F ZINC000328981201 568808415 /nfs/dbraw/zinc/80/84/15/568808415.db2.gz GTAWSSHTNKKUIU-UHFFFAOYSA-N 0 0 440.347 4.621 40 0 IJABRN CNc1nc(Nc2ccc(Cl)c(Cl)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329065401 568811009 /nfs/dbraw/zinc/81/10/09/568811009.db2.gz XRBLMWBQCIAHTM-UHFFFAOYSA-N 0 0 429.229 4.978 40 0 IJABRN CCc1ccc(N2C(=S)N=NC2c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1 ZINC000013533998 568828330 /nfs/dbraw/zinc/82/83/30/568828330.db2.gz UHPQXCUKRMUCLH-UHFFFAOYSA-N 0 0 436.562 4.586 40 0 IJABRN COC(=O)c1c(C)n(C(=O)COc2c(C)cc(C)cc2Br)c2ccccc21 ZINC000216826903 568860655 /nfs/dbraw/zinc/86/06/55/568860655.db2.gz PMBSZBZAZXDIDI-UHFFFAOYSA-N 0 0 430.298 4.835 40 0 IJABRN CN(C(=O)C(F)(F)F)c1ccc2oc(-c3ccc(I)cc3)nc2c1 ZINC000216842145 568862839 /nfs/dbraw/zinc/86/28/39/568862839.db2.gz CHEMNYBLVAPURL-UHFFFAOYSA-N 0 0 446.166 4.625 40 0 IJABRN COCCN(C(=O)c1ccccc1OC)c1nnc(-c2ccc(C(C)(C)C)cc2)s1 ZINC000004880751 568904378 /nfs/dbraw/zinc/90/43/78/568904378.db2.gz HJQUVAOEJSKELE-UHFFFAOYSA-N 0 0 425.554 4.804 40 0 IJABRN Cc1nc(NC2CCN(C(=O)N3c4ccccc4Sc4ccccc43)CC2)[nH]c(=O)c1C ZINC000013564755 568904872 /nfs/dbraw/zinc/90/48/72/568904872.db2.gz DCLOTNHWAXIZKC-UHFFFAOYSA-N 0 0 447.564 4.686 40 0 IJABRN CCc1c(Br)c(N)c(Br)c(C)c1NC(=O)c1ccc(OC)cc1 ZINC000045890635 568927775 /nfs/dbraw/zinc/92/77/75/568927775.db2.gz AWVRZFLMZOHCLN-UHFFFAOYSA-N 0 0 442.151 4.926 40 0 IJABRN Cc1c(Br)cc(-c2nc3cc(-n4cnnc4)ccc3o2)cc1Br ZINC000057326848 568930163 /nfs/dbraw/zinc/93/01/63/568930163.db2.gz PXPVEPBLPAKCRU-UHFFFAOYSA-N 0 0 434.091 4.909 40 0 IJABRN COc1ccccc1NC(=O)Cn1nc(Cc2ccccc2)n(-c2ccccc2)c1=S ZINC000016769194 569161610 /nfs/dbraw/zinc/16/16/10/569161610.db2.gz LIUNPDTYAFPXEZ-UHFFFAOYSA-N 0 0 430.533 4.641 40 0 IJABRN COc1ccc(Cc2nc3c(n2C(C)=O)SC(c2ccc(C)c(C)c2)=NN3C(C)=O)cc1 ZINC000016807120 569162241 /nfs/dbraw/zinc/16/22/41/569162241.db2.gz QPYXPQWSXJRSPD-UHFFFAOYSA-N 0 0 448.548 4.580 40 0 IJABRN COc1ccccc1-c1nn(CC(=O)N(c2ccccc2)C(C)C)c(=S)n1-n1cccc1 ZINC000016807227 569162253 /nfs/dbraw/zinc/16/22/53/569162253.db2.gz RYTYHIHTLHCKEA-UHFFFAOYSA-N 0 0 447.564 4.644 40 0 IJABRN CC[C@@H](C)NC(=O)c1nn2c(c1Cl)N[C@@H](c1ccc(OC)cc1)C[C@@H]2C(F)(F)F ZINC000006631943 569213330 /nfs/dbraw/zinc/21/33/30/569213330.db2.gz STQAOONVQUCQKU-LERXQTSPSA-N 0 0 430.858 4.734 40 0 IJABRN Cc1ccc(NC(=O)[C@H]2C(=O)N(Cc3ccccc3)[C@]3(C)C[C@H]2c2ccccc2O3)cc1 ZINC000009041138 569215072 /nfs/dbraw/zinc/21/50/72/569215072.db2.gz JKISLDIHZYPIGE-DPPGTGKWSA-N 0 0 426.516 4.875 40 0 IJABRN 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0 0 447.558 4.519 40 0 IJABRN COc1cc(C(=O)N2CCC(c3noc4nc(C(C)C)cc(C(F)(F)F)c43)CC2)ccn1 ZINC000019452148 556763205 /nfs/dbraw/zinc/76/32/05/556763205.db2.gz AVZGPKHYXFMZMV-UHFFFAOYSA-N 0 0 448.445 4.788 40 0 IJABRN Cc1cc2cc(C)c(C)cc2n2c(SCC(=O)Nc3nc4c(s3)CCCC4)nnc12 ZINC000001223250 556768437 /nfs/dbraw/zinc/76/84/37/556768437.db2.gz YAQGPHDLMPGXJK-UHFFFAOYSA-N 0 0 437.594 4.874 40 0 IJABRN Cc1ccccc1NC(=O)CSc1nnc(-c2ccccc2O)n1CCc1ccccc1 ZINC000001223720 556768818 /nfs/dbraw/zinc/76/88/18/556768818.db2.gz HVTDJLAICPJYBW-UHFFFAOYSA-N 0 0 444.560 4.933 40 0 IJABRN Cc1ccc2cc(CN(C[C@H]3CCCO3)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2c1 ZINC000001224207 556769244 /nfs/dbraw/zinc/76/92/44/556769244.db2.gz STGZFTSUYOCAOL-HXUWFJFHSA-N 0 0 441.984 4.868 40 0 IJABRN O=C(Cn1c(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc2sccc21)c1ccccc1 ZINC000001324417 556770468 /nfs/dbraw/zinc/77/04/68/556770468.db2.gz WYEPTSQUVCHSMM-UHFFFAOYSA-N 0 0 447.535 4.687 40 0 IJABRN O=C(Cn1c(C(=O)N2CCN(Cc3ccccc3)CC2)cc2sccc21)c1ccccc1 ZINC000001324406 556770479 /nfs/dbraw/zinc/77/04/79/556770479.db2.gz CPFRCCHUVDGNQO-UHFFFAOYSA-N 0 0 443.572 4.544 40 0 IJABRN COc1ccc(OC)c(NC(=O)CSc2nc(C)nc3sc4c(c32)CC[C@H](C)C4)c1 ZINC000001326130 556771952 /nfs/dbraw/zinc/77/19/52/556771952.db2.gz FHTYEKDYHMVWAZ-LBPRGKRZSA-N 0 0 443.594 4.873 40 0 IJABRN COc1ccc(NC(=O)N(Cc2cccs2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 ZINC000001327346 556772593 /nfs/dbraw/zinc/77/25/93/556772593.db2.gz SBBIGVUYJHVUDC-UHFFFAOYSA-N 0 0 449.532 4.841 40 0 IJABRN COc1ccc(NC(=O)N(Cc2ccccc2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 ZINC000001327353 556772796 /nfs/dbraw/zinc/77/27/96/556772796.db2.gz YPPCBCANERDVBZ-UHFFFAOYSA-N 0 0 443.503 4.780 40 0 IJABRN COc1ccc2nc(NC(=O)CSc3ccc(-c4nc5ccccc5[nH]4)cn3)sc2c1 ZINC000001329674 556774191 /nfs/dbraw/zinc/77/41/91/556774191.db2.gz OZAKKDMNNONAGO-UHFFFAOYSA-N 0 0 447.545 4.974 40 0 IJABRN CCCN1CCN(C(=O)CC[C@@H]2CCCO2)C[C@H](Cc2ccccc2-c2ccccc2)C1=O ZINC000019503175 556774804 /nfs/dbraw/zinc/77/48/04/556774804.db2.gz TXKPBHQNJTXOCY-DQEYMECFSA-N 0 0 448.607 4.552 40 0 IJABRN COc1ccc(CNC(=O)CSc2nc(C3CC3)nc3sc4c(c32)CCCC4)cc1 ZINC000001332804 556774983 /nfs/dbraw/zinc/77/49/83/556774983.db2.gz IUVOYKGGARGUFV-UHFFFAOYSA-N 0 0 439.606 4.865 40 0 IJABRN Cc1ccc(N(C(=O)c2ccccn2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)cc1 ZINC000001339070 556777132 /nfs/dbraw/zinc/77/71/32/556777132.db2.gz SVENIWPGIXPKHE-XMMPIXPASA-N 0 0 428.536 4.622 40 0 IJABRN CCc1onc(C)c1C(=O)N1CCC[C@H]([C@@H]2C[C@H](C(F)F)n3nc(C(C)(C)C)cc3N2)C1 ZINC000019521103 556777916 /nfs/dbraw/zinc/77/79/16/556777916.db2.gz GZBOMNDGQTUUEG-HRCADAONSA-N 0 0 449.546 4.582 40 0 IJABRN CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1NC(=O)Cc1cccc(OC)c1 ZINC000001341146 556778262 /nfs/dbraw/zinc/77/82/62/556778262.db2.gz XKLSLQRIDUZKNN-UHFFFAOYSA-N 0 0 438.480 4.519 40 0 IJABRN CCc1c(C)nc2cc(-c3ccc(OC)c(OC)c3)nn2c1NCc1ccc(OC)cc1 ZINC000001341086 556778306 /nfs/dbraw/zinc/77/83/06/556778306.db2.gz VMPMRROXAJHWJN-UHFFFAOYSA-N 0 0 432.524 4.905 40 0 IJABRN CCc1cc(C(F)(F)F)c2c(n1)onc2[C@@H]1CCCN(C(=O)c2cnn(C(C)C)c2)C1 ZINC000019522007 556778943 /nfs/dbraw/zinc/77/89/43/556778943.db2.gz DQGSERITGNEAGQ-CYBMUJFWSA-N 0 0 435.450 4.601 40 0 IJABRN CCc1cc(C(F)(F)F)c2c(n1)onc2C1CCN(C(=O)c2cc(C(C)C)on2)CC1 ZINC000019522077 556779221 /nfs/dbraw/zinc/77/92/21/556779221.db2.gz BEESRXFCDLVEOP-UHFFFAOYSA-N 0 0 436.434 4.935 40 0 IJABRN CCc1cc(C(F)(F)F)n2nc([C@H]3CCCN3Cc3cccc(OCCOC)c3)cc2n1 ZINC000019522344 556779636 /nfs/dbraw/zinc/77/96/36/556779636.db2.gz CNEOGMOMVOUQAP-HXUWFJFHSA-N 0 0 448.489 4.673 40 0 IJABRN Cc1cccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)c3ccccc3F)c(=O)[nH]c12 ZINC000001346783 556780183 /nfs/dbraw/zinc/78/01/83/556780183.db2.gz DIFKDDNBVXNRBF-UHFFFAOYSA-N 0 0 444.462 4.547 40 0 IJABRN CCc1ccccc1Nc1nc([C@H]2CCCN(C(=O)c3cnn(C)c3C)C2)c2sccn12 ZINC000019523112 556780375 /nfs/dbraw/zinc/78/03/75/556780375.db2.gz BAVLUZYXCVLXCX-SFHVURJKSA-N 0 0 448.596 4.764 40 0 IJABRN CCc1ccccc1Nc1nc([C@@H]2CCCN(C(=O)c3cnccn3)C2)c2sccn12 ZINC000019523107 556780507 /nfs/dbraw/zinc/78/05/07/556780507.db2.gz BEFUARDYYWHVEU-QGZVFWFLSA-N 0 0 432.553 4.512 40 0 IJABRN CCc1ccccc1Nc1nc([C@@H]2CCCN(C(=O)c3cnn(C)c3C)C2)c2sccn12 ZINC000019523111 556780580 /nfs/dbraw/zinc/78/05/80/556780580.db2.gz BAVLUZYXCVLXCX-GOSISDBHSA-N 0 0 448.596 4.764 40 0 IJABRN CC(C)OC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N1CCCCCC1 ZINC000001355115 556782108 /nfs/dbraw/zinc/78/21/08/556782108.db2.gz XPBHNBJNPFFHPW-UHFFFAOYSA-N 0 0 425.504 4.539 40 0 IJABRN Cc1sc(NC(=O)c2ccc3c(c2)OCO3)nc1-c1ccc2c(c1)CCN2C(=O)C(C)C ZINC000001355595 556782594 /nfs/dbraw/zinc/78/25/94/556782594.db2.gz DHLUPJINLWOSKW-UHFFFAOYSA-N 0 0 449.532 4.645 40 0 IJABRN O=S(=O)(c1cccc2ccccc21)N1CCC[C@@H](c2nc(-c3ccc(F)cc3)no2)C1 ZINC000001359691 556786507 /nfs/dbraw/zinc/78/65/07/556786507.db2.gz WVSLRJGMKFRNJQ-GOSISDBHSA-N 0 0 437.496 4.597 40 0 IJABRN CC(C)c1ccc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4ccccc4F)C3)n2)cc1 ZINC000001359974 556787023 /nfs/dbraw/zinc/78/70/23/556787023.db2.gz UOSRMCUEGOGMDD-GOSISDBHSA-N 0 0 429.517 4.567 40 0 IJABRN COc1cccc(OC)c1C(=O)N1CCC[C@@H](c2nc(-c3ccc(C(C)C)cc3)no2)C1 ZINC000001360157 556787402 /nfs/dbraw/zinc/78/74/02/556787402.db2.gz XHOFCFJVSUIXTD-LJQANCHMSA-N 0 0 435.524 4.897 40 0 IJABRN CCC(=O)Nc1cc2c(cc1N1CCCCC1)nc(C)n(Cc1ccc(Cl)cc1)c2=O ZINC000001360591 556787686 /nfs/dbraw/zinc/78/76/86/556787686.db2.gz HRJDEZZJNVJBDO-UHFFFAOYSA-N 0 0 438.959 4.745 40 0 IJABRN CCNC(=O)[C@]1(Cc2cccc(-c3cccnc3)c2)CCCN(C(=O)c2ccc(C)s2)C1 ZINC000019528611 556788298 /nfs/dbraw/zinc/78/82/98/556788298.db2.gz DGYNQVQRDILTED-SANMLTNESA-N 0 0 447.604 4.720 40 0 IJABRN COc1ccccc1-n1c(S[C@H](C)C(=O)Nc2ccccc2C)nnc1-c1ccccn1 ZINC000001362481 556788537 /nfs/dbraw/zinc/78/85/37/556788537.db2.gz MEWGZUQLDOEZGQ-QGZVFWFLSA-N 0 0 445.548 4.766 40 0 IJABRN CCNC(=O)[C@@]1(Cc2ccccc2-c2ccc(C)cc2)CCCN(C(=O)c2ccccn2)C1 ZINC000019528644 556788515 /nfs/dbraw/zinc/78/85/15/556788515.db2.gz SEGCWYYWPNHBNM-MUUNZHRXSA-N 0 0 441.575 4.658 40 0 IJABRN CCCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1ccccn1 ZINC000001362627 556788571 /nfs/dbraw/zinc/78/85/71/556788571.db2.gz ZDCGREKNLYQLMS-UHFFFAOYSA-N 0 0 446.374 4.552 40 0 IJABRN Cc1cc(C)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)c(Cl)c3)C2)c(C)c1 ZINC000001363747 556789500 /nfs/dbraw/zinc/78/95/00/556789500.db2.gz ZMXWDOLKHZGBFK-SFHVURJKSA-N 0 0 434.989 4.613 40 0 IJABRN CCNC(=O)[C@@]1(Cc2ccccc2-c2cccs2)CCN(C(=O)c2cccc(OC)c2)C1 ZINC000019529026 556790152 /nfs/dbraw/zinc/79/01/52/556790152.db2.gz VGTQTBZGTLYDDW-AREMUKBSSA-N 0 0 448.588 4.635 40 0 IJABRN Cc1ccc(N(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCCC2)c2ccncc2)cc1C ZINC000001365733 556790258 /nfs/dbraw/zinc/79/02/58/556790258.db2.gz MCGGTUITBAMTTL-FQEVSTJZSA-N 0 0 433.474 4.784 40 0 aggregator IJABRN COc1ccccc1N(C(=O)C(F)(F)F)[C@@H](C(=O)NC1CCCCC1)c1cccs1 ZINC000001365855 556790334 /nfs/dbraw/zinc/79/03/34/556790334.db2.gz OZZFAFJFVVNNJF-GOSISDBHSA-N 0 0 440.487 4.842 40 0 IJABRN CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=O)c3ccccc3OC)cc2c1 ZINC000001366940 556791415 /nfs/dbraw/zinc/79/14/15/556791415.db2.gz NXEFJEPRXXUCOC-UHFFFAOYSA-N 0 0 442.515 4.778 40 0 IJABRN CCOc1ccccc1C(=O)N(Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000001366793 556791423 /nfs/dbraw/zinc/79/14/23/556791423.db2.gz SQKUXFKTQQRSEQ-UHFFFAOYSA-N 0 0 442.515 4.778 40 0 IJABRN CCOc1ccc(CC(=O)N2CCC(c3nnc(-c4nccc5ccccc54)o3)CC2)cc1 ZINC000019532827 556792838 /nfs/dbraw/zinc/79/28/38/556792838.db2.gz LTNAVJDTXLQMKJ-UHFFFAOYSA-N 0 0 442.519 4.632 40 0 IJABRN Cc1sc2nc(C3CC3)nc(SCC(=O)Nc3ccc4c(c3)OCCO4)c2c1C ZINC000001377410 556794634 /nfs/dbraw/zinc/79/46/34/556794634.db2.gz WNPFURVHQUTASP-UHFFFAOYSA-N 0 0 427.551 4.688 40 0 IJABRN CCCC[C@H](CC)CNC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1 ZINC000059372304 556799062 /nfs/dbraw/zinc/79/90/62/556799062.db2.gz BRTJKEFRXHRMLY-NRFANRHFSA-N 0 0 430.614 4.831 40 0 IJABRN CO[C@H]1CCC[C@@H](C(=O)N2CCC(n3c(=O)c4c(C)c(C)sc4nc3C(C)C)CC2)C1 ZINC000019561169 556802306 /nfs/dbraw/zinc/80/23/06/556802306.db2.gz ZKDDMZZQHXMWCX-MJGOQNOKSA-N 0 0 445.629 4.567 40 0 IJABRN Cc1oc(C2CC2)cc1C(=O)N1CCC(n2c(C)nc3sc(C)c(C)c3c2=O)CC1 ZINC000019561217 556802512 /nfs/dbraw/zinc/80/25/12/556802512.db2.gz HOJPWBNCHANLGU-UHFFFAOYSA-N 0 0 425.554 4.639 40 0 IJABRN Cc1noc2nc([C@@H]3CCCN(C(=O)c4cnc(C(C)(C)C)nc4)C3)cc(C(F)(F)F)c12 ZINC000019564215 556805049 /nfs/dbraw/zinc/80/50/49/556805049.db2.gz PPSKZQDKLSOJSH-CYBMUJFWSA-N 0 0 447.461 4.657 40 0 IJABRN Cc1noc2nc(C3CCN(C(=O)[C@@H](C)Oc4ccc(F)cc4)CC3)cc(C(F)F)c12 ZINC000019564463 556805403 /nfs/dbraw/zinc/80/54/03/556805403.db2.gz BZVBIEOLXLOSJI-CYBMUJFWSA-N 0 0 433.430 4.781 40 0 IJABRN COc1ccc(CC(=O)N2CCC(c3cc(C(F)(F)F)c4c(C)noc4n3)CC2)cc1 ZINC000019564784 556805654 /nfs/dbraw/zinc/80/56/54/556805654.db2.gz CWLCFDWLUZYIJL-UHFFFAOYSA-N 0 0 433.430 4.507 40 0 IJABRN COc1ccc(CCC(=O)N2CCC(c3cc(C(F)F)c4c(C)noc4n3)CC2)cc1 ZINC000019564689 556805726 /nfs/dbraw/zinc/80/57/26/556805726.db2.gz GTTDUNWPUZIVGX-UHFFFAOYSA-N 0 0 429.467 4.816 40 0 IJABRN 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434.442 4.633 40 0 IJABRN CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1cccc(C)c1 ZINC000223040919 557419699 /nfs/dbraw/zinc/41/96/99/557419699.db2.gz QHKRCGXJXDHRBL-OAQYLSRUSA-N 0 0 426.626 4.870 40 0 IJABRN CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1 ZINC000014024214 557419757 /nfs/dbraw/zinc/41/97/57/557419757.db2.gz QORZVPFADBVLRA-QHCPKHFHSA-N 0 0 438.549 4.900 40 0 IJABRN CCOc1ccccc1NC(=O)CSc1nnc(COc2cc(C)ccc2C)n1CC ZINC000014117554 557420514 /nfs/dbraw/zinc/42/05/14/557420514.db2.gz PKKNBKSJGNPUNU-UHFFFAOYSA-N 0 0 440.569 4.623 40 0 IJABRN CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1nc2ccccc2s1 ZINC000014121526 557420748 /nfs/dbraw/zinc/42/07/48/557420748.db2.gz CMCWLIJQORMBTN-UHFFFAOYSA-N 0 0 439.566 4.526 40 0 IJABRN CCOc1ccc(NC(=O)CSc2nnc(COc3cccc(C)c3C)n2CC)cc1 ZINC000014126571 557420936 /nfs/dbraw/zinc/42/09/36/557420936.db2.gz PDHFKGTTZPOFKV-UHFFFAOYSA-N 0 0 440.569 4.623 40 0 IJABRN Cc1cccc(OCc2nnc(SCC(=O)Nc3cccc4ccccc43)n2C)c1C ZINC000014126322 557420958 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Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)N[C@@H](C)c2ccc3c(c2)CCC3)cc1 ZINC000223178440 557442020 /nfs/dbraw/zinc/44/20/20/557442020.db2.gz LHWFSAIFOJGHIC-IBGZPJMESA-N 0 0 448.588 4.800 40 0 IJABRN CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CSc1ccccc1 ZINC000223179567 557442176 /nfs/dbraw/zinc/44/21/76/557442176.db2.gz RCXQWYZZTSQCMU-RUZDIDTESA-N 0 0 446.616 4.863 40 0 IJABRN CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CCCOc1ccc(Cl)cc1 ZINC000223180254 557442484 /nfs/dbraw/zinc/44/24/84/557442484.db2.gz LHPUENHZGLUFRA-FQEVSTJZSA-N 0 0 437.367 4.706 40 0 IJABRN CCC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccc(C)cc1 ZINC000223193663 557444227 /nfs/dbraw/zinc/44/42/27/557444227.db2.gz BKOVMFMEEPHXLL-RUZDIDTESA-N 0 0 432.539 4.800 40 0 IJABRN CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1C ZINC000223200622 557445235 /nfs/dbraw/zinc/44/52/35/557445235.db2.gz SYSHIWCLTZGCNC-ROUUACIJSA-N 0 0 445.401 4.632 40 0 IJABRN Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC(C)(C)Cc3ccccc3)cc2C)cc1 ZINC000223206204 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