smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1 ZINC000003811831 562938381 /nfs/dbraw/zinc/93/83/81/562938381.db2.gz CPVZPPFHQBIJNB-KRWDZBQOSA-N 0 1 427.932 3.701 1 0 investigational IHAFMN COc1cc([C@H]2Oc3c(c(O)cc4oc(-c5ccccc5)cc(=O)c43)O[C@@H]2CO)ccc1O ZINC000005833619 562944947 /nfs/dbraw/zinc/94/49/47/562944947.db2.gz ULRIJTFKMHYWQE-FYYLOGMGSA-N 0 1 448.427 3.753 1 0 IHAFMN Cc1nn(C)cc1CN1CCOc2ccc(CN3CCC(Oc4cccnc4)CC3)cc2C1 ZINC000012049323 562980612 /nfs/dbraw/zinc/98/06/12/562980612.db2.gz HREOFNFTMHUFJQ-UHFFFAOYSA-N 0 1 447.583 3.562 1 0 IHAFMN COc1cnc(C[S@@](=O)c2nc3ccc(OCC(F)(F)F)cc3[nH]2)c(C)c1OC ZINC000013452014 562987435 /nfs/dbraw/zinc/98/74/35/562987435.db2.gz ROBZKKFPBNDEBB-LJAQVGFWSA-N 0 1 429.420 3.532 1 0 IHAFMN O=C1NCCN1CCN1CCN(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1 ZINC000013452405 562987445 /nfs/dbraw/zinc/98/74/45/562987445.db2.gz YWEZQLWOBZAAFY-UHFFFAOYSA-N 0 1 441.938 3.570 1 0 IHAFMN CC(C)c1ccc(N2CC[NH+](CCn3c([O-])nc4c5ccccc5[nH]c4c3=O)CC2)cc1 ZINC000013523132 562991464 /nfs/dbraw/zinc/99/14/64/562991464.db2.gz FXCQFMQQYXADPE-UHFFFAOYSA-N 0 1 431.540 3.529 1 0 IHAFMN C[C@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)C[C@H](C)N1 ZINC000013795969 563007265 /nfs/dbraw/zinc/00/72/65/563007265.db2.gz FVAOOUVFQCEVRD-KBPBESRZSA-N 0 1 445.951 3.603 1 0 IHAFMN NC(=O)c1cccc(Cc2nc(-c3ccnc(NC4CC4)n3)c(-c3ccc(F)cc3)[nH]2)c1 ZINC000040934328 563112463 /nfs/dbraw/zinc/11/24/63/563112463.db2.gz HAWPYACQXPSAMO-UHFFFAOYSA-N 0 1 428.471 3.937 1 0 IHAFMN COc1ccc(-c2nc3c(ncc(Br)c3N3CCN(CC4CC4)CC3)[nH]2)cc1 ZINC000049034968 563136206 /nfs/dbraw/zinc/13/62/06/563136206.db2.gz SJSGETNZEOIGHE-UHFFFAOYSA-N 0 1 442.361 3.928 1 0 IHAFMN CCCCCN1CCN(CC(=O)Nc2nc3ccc(Br)cc3s2)CC1 ZINC000095593821 563190779 /nfs/dbraw/zinc/19/07/79/563190779.db2.gz XFQUEEMNJROJDA-UHFFFAOYSA-N 0 1 425.396 3.805 1 0 IHAFMN CCc1sc(-c2ccc(OC)c(OCCF)c2)nc1CSc1nc(N)cc(N)n1 ZINC000095921200 563195028 /nfs/dbraw/zinc/19/50/28/563195028.db2.gz BLYJASYJWHXVPZ-UHFFFAOYSA-N 0 1 435.550 3.976 1 0 in-vitro IHAFMN O=C(c1ccc(F)cc1)C1CCN(CCCOc2ccc3c(=O)c(CO)coc3c2)CC1 ZINC000003813788 562938443 /nfs/dbraw/zinc/93/84/43/562938443.db2.gz VPUQMKNAUIAUNU-UHFFFAOYSA-N 0 1 439.483 3.788 1 0 IHAFMN COCc1ccc(CN2CCC(n3nccc3NC(=O)[C@H](OC)c3ccccc3)CC2)o1 ZINC000012764036 562983189 /nfs/dbraw/zinc/98/31/89/562983189.db2.gz HKTIAQBCYBHUOK-HSZRJFAPSA-N 0 1 438.528 3.786 3 0 IHAFMN CC(C)(C)c1ccc(N2CC[NH+](CCn3c([O-])nc4c5ccccc5[nH]c4c3=O)CC2)cc1 ZINC000013523136 562991454 /nfs/dbraw/zinc/99/14/54/562991454.db2.gz HQVAUISTGQUBJI-UHFFFAOYSA-N 0 1 445.567 3.703 1 0 IHAFMN O=C(c1ccccc1)c1ccccc1OC[C@@H](O)CN1CCC(O)(c2ccccc2)CC1 ZINC000013529199 562991979 /nfs/dbraw/zinc/99/19/79/562991979.db2.gz KNWQIFLHCZAXAN-QHCPKHFHSA-N 0 1 431.532 3.641 1 0 IHAFMN CC(=O)Oc1c(O)c2c(=O)cc(-c3ccccc3)oc2c(Br)c1OC(C)=O ZINC000013584571 562994924 /nfs/dbraw/zinc/99/49/24/562994924.db2.gz NTXZFYNQSHRXSP-UHFFFAOYSA-N 0 1 433.210 3.779 1 0 IHAFMN COc1ccc2c(c1)CCC[C@H]2NC(=O)CCCN1CCN(c2ccccc2OC)CC1 ZINC000013586512 562995287 /nfs/dbraw/zinc/99/52/87/562995287.db2.gz ODESIYLAWVFSCP-HSZRJFAPSA-N 0 1 437.584 3.800 1 0 IHAFMN CNc1[nH+]c2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013832283 563011271 /nfs/dbraw/zinc/01/12/71/563011271.db2.gz UNFBUKXRNUJSRD-UHFFFAOYSA-N 0 1 425.452 3.672 1 0 IHAFMN O=C(NC1CCN(Cc2cccc(O)c2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 ZINC000013835850 563012219 /nfs/dbraw/zinc/01/22/19/563012219.db2.gz SRNHSTWHMJIPBN-NLFFAJNJSA-N 0 1 444.522 3.796 1 0 IHAFMN CCN1CCN(c2cc(C)c3cc(NC(=O)c4ccc(OC)c(OC)c4)ccc3n2)CC1 ZINC000020108614 563023700 /nfs/dbraw/zinc/02/37/00/563023700.db2.gz YGHVMEYBSUHIGF-UHFFFAOYSA-N 0 1 434.540 3.955 3 0 IHAFMN O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc2ccccc2c1 ZINC000026834598 563037383 /nfs/dbraw/zinc/03/73/83/563037383.db2.gz KPWJGOHUMNAPRG-VWLOTQADSA-N 0 1 447.560 3.901 1 0 IHAFMN CN1CCN(c2nccc3cc4c(cc32)N(C(=O)c2ccc(C(F)(F)F)nc2)CC4)CC1 ZINC000028528391 563057141 /nfs/dbraw/zinc/05/71/41/563057141.db2.gz LEAUQAPSKBANBC-UHFFFAOYSA-N 0 1 441.457 3.603 1 0 IHAFMN CCOc1ccccc1O[C@H](c1cccc(I)c1)[C@@H]1CNCCO1 ZINC000028881174 563067881 /nfs/dbraw/zinc/06/78/81/563067881.db2.gz HSWOQTIYXJOYJD-RBUKOAKNSA-N 0 1 439.293 3.798 1 0 IHAFMN Cc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2cccnc2)n1C)CC3 ZINC000029127368 563074918 /nfs/dbraw/zinc/07/49/18/563074918.db2.gz CVPRWHZDWBRVGS-UHFFFAOYSA-N 0 1 434.569 3.910 1 0 IHAFMN CCS(=O)(=O)c1ccc(OC)c(Nc2nccc(Nc3ccc4c(C)[nH]nc4c3)n2)c1 ZINC000038472835 563097862 /nfs/dbraw/zinc/09/78/62/563097862.db2.gz ALQFBYVDVDYXAA-UHFFFAOYSA-N 0 1 438.513 3.951 1 0 IHAFMN Cc1cc(C(=O)N2CC(F)C2)ccc1[C@@H]1CCCN1C(=O)c1cc(Cl)c(O)cc1O ZINC000040395396 563100733 /nfs/dbraw/zinc/10/07/33/563100733.db2.gz ORLLMVOKMXHFRX-SFHVURJKSA-N 0 1 432.879 3.831 1 0 IHAFMN CCOc1ccccc1O[C@H](c1ccc(I)cc1)[C@H]1CNCCO1 ZINC000040918182 563111757 /nfs/dbraw/zinc/11/17/57/563111757.db2.gz RVASAZVCHKJYMY-RTBURBONSA-N 0 1 439.293 3.798 1 0 in-vivo IHAFMN CCO[C@@H](Cc1ccc(OCC[N@@H+]2CC=C(c3ccccc3OC)CC2)cc1)C(=O)[O-] ZINC000040951614 563114000 /nfs/dbraw/zinc/11/40/00/563114000.db2.gz TUWOUVIQRZQVNZ-DEOSSOPVSA-N 0 1 425.525 3.896 1 0 IHAFMN O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2cccc(-c3cc[nH]n3)n2)CC1 ZINC000053244630 563141568 /nfs/dbraw/zinc/14/15/68/563141568.db2.gz MPFWDYYEEJVUMZ-UHFFFAOYSA-N 0 1 445.901 3.998 1 0 IHAFMN Cc1cc2nc(N3CCCN(Cc4cccn4-c4ncccn4)CC3)nc(C)c2cc1C ZINC000055042562 563142295 /nfs/dbraw/zinc/14/22/95/563142295.db2.gz BBMMRBDAESDSJI-UHFFFAOYSA-N 0 1 427.556 3.848 1 0 IHAFMN N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCN(c2ncnc3ccccc32)CC1 ZINC000064539889 563155189 /nfs/dbraw/zinc/15/51/89/563155189.db2.gz BPEYRVMEDMVKIU-XMMPIXPASA-N 0 1 437.547 3.515 1 0 IHAFMN CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1coc2c3ccoc3ccc2c1=O ZINC000071341791 563162663 /nfs/dbraw/zinc/16/26/63/563162663.db2.gz NJYNVLKKTOBTGF-HXUWFJFHSA-N 0 1 430.416 3.868 1 0 IHAFMN COc1ccc(-n2ncc3ccc(Nc4ccc(N5CCN(C)CC5)c(OC)c4)nc32)cc1 ZINC000095559754 563182061 /nfs/dbraw/zinc/18/20/61/563182061.db2.gz LZQFMCFJCXQTTG-UHFFFAOYSA-N 0 1 444.539 3.933 1 0 in-vitro IHAFMN O=C1C[C@H](c2ccccc2Cl)C2(C(=O)NC(=O)NC2=O)[C@@H](c2ccccc2Cl)C1 ZINC000006041910 562946080 /nfs/dbraw/zinc/94/60/80/562946080.db2.gz IJIHYAYVEBCUAM-HUUCEWRRSA-N 0 1 431.275 3.576 1 0 IHAFMN COc1cnc(C[S@](=O)c2nc3ccc(OC(F)(F)C(F)F)cc3[nH]2)c(C)c1OC ZINC000013452055 562987427 /nfs/dbraw/zinc/98/74/27/562987427.db2.gz XARXMWDEYLBKMF-SSEXGKCCSA-N 0 1 447.410 3.828 1 0 IHAFMN OC1(c2ccc3c(c2)OCO3)CCC(N2CCN(Cc3c(F)cccc3F)CC2)CC1 ZINC000022926685 563025983 /nfs/dbraw/zinc/02/59/83/563025983.db2.gz KSEMBINBVPEGSE-UHFFFAOYSA-N 0 1 430.495 3.642 1 0 IHAFMN COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(Br)cc2)CC1 ZINC000026286146 563030815 /nfs/dbraw/zinc/03/08/15/563030815.db2.gz ZGEMRFRKWCDFJH-UHFFFAOYSA-N 0 1 446.389 3.790 1 0 IHAFMN CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+][C@@H](Cc2ccccc2)C2CCCCC2)ccc1O ZINC000026819738 563036838 /nfs/dbraw/zinc/03/68/38/563036838.db2.gz UCWYEMSGRCWGMV-REWPJTCUSA-N 0 1 432.586 3.578 1 0 IHAFMN CS(=O)(=O)[N-]c1cc([C@H](O)C[NH2+][C@@H](Cc2ccccc2)C2CCCCC2)ccc1O ZINC000026819741 563036850 /nfs/dbraw/zinc/03/68/50/563036850.db2.gz UCWYEMSGRCWGMV-NZQKXSOJSA-N 0 1 432.586 3.578 1 0 IHAFMN CCC(=O)N(c1ccccc1)C1(COC)CCN(CCN2Cc3ccccc3C2=O)CC1 ZINC000027977743 563048474 /nfs/dbraw/zinc/04/84/74/563048474.db2.gz VHLQPGRLNRKRAL-UHFFFAOYSA-N 0 1 435.568 3.567 1 0 IHAFMN CCCCCOc1ccc(C=CC(=O)Nc2cccc3c2O[C@H](c2nn[nH]n2)CO3)cc1 ZINC000028010693 563049666 /nfs/dbraw/zinc/04/96/66/563049666.db2.gz VCPKGFRGDDVSMP-YPNIWSFNSA-N 0 1 435.484 3.933 1 0 IHAFMN Cc1ccc(Cl)c(O[C@@H](C)[C@@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1 ZINC000028347597 563053153 /nfs/dbraw/zinc/05/31/53/563053153.db2.gz TXNHLEQUNFKGIN-KKSFZXQISA-N 0 1 429.948 3.757 1 0 IHAFMN NCC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1cccc(F)c1 ZINC000028355004 563053306 /nfs/dbraw/zinc/05/33/06/563053306.db2.gz SYQYTIBYHLUOIU-UHFFFAOYSA-N 0 1 425.510 3.873 1 0 IHAFMN C[C@H]1C[N@@H+](CCC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)[O-])CC[C@@]1(C)c1cccc(O)c1 ZINC000029126510 563074685 /nfs/dbraw/zinc/07/46/85/563074685.db2.gz GCCTWQYTTRNIIF-FPDDQMOCSA-N 0 1 438.568 3.536 1 0 IHAFMN CCOc1cc(N)c(Cl)cc1C(=O)NCCC[C@H]1CN(Cc2ccccc2)CCO1 ZINC000029209386 563076531 /nfs/dbraw/zinc/07/65/31/563076531.db2.gz INLLPUJBUVGMGG-SFHVURJKSA-N 0 1 431.964 3.732 1 0 IHAFMN COc1cc(-c2nc3cccc(C(N)=O)c3[nH]2)ccc1OCC1=CC(C)(C)N(O)C1(C)C ZINC000040393477 563100184 /nfs/dbraw/zinc/10/01/84/563100184.db2.gz KMDHEURVVIXQBU-UHFFFAOYSA-N 0 1 436.512 3.905 1 0 IHAFMN Cc1cc2c(cc1F)nc1c(c2CN2CCN(C)CC2)Cn2c-1cc1ccccc1c2=O ZINC000058540902 563144228 /nfs/dbraw/zinc/14/42/28/563144228.db2.gz KPVVYFTZQUZZKL-UHFFFAOYSA-N 0 1 428.511 3.773 1 0 IHAFMN COc1ccccc1N1CCN(CCCCN2C(=O)CC(c3ccccc3)CC2=O)CC1 ZINC000072172363 563165086 /nfs/dbraw/zinc/16/50/86/563165086.db2.gz PYDSDQAAKUFXEU-UHFFFAOYSA-N 0 1 435.568 3.530 1 0 IHAFMN O[C@@H]1Cc2c(I)cccc2C[C@H]1N1CCC(c2ccccc2)CC1 ZINC000003803378 562938297 /nfs/dbraw/zinc/93/82/97/562938297.db2.gz WHSCBBDEYZHIOG-NHCUHLMSSA-N 0 1 433.333 3.999 1 0 IHAFMN Cc1oc(-c2ccccc2NC(=O)c2cccnc2)nc1CNC(=O)[C@@H]1CCCCCN1C ZINC000011995563 562980182 /nfs/dbraw/zinc/98/01/82/562980182.db2.gz ZCPZDANLZJWIPS-QFIPXVFZSA-N 0 1 447.539 3.788 1 0 IHAFMN CC[C@H](C)c1ccc(N2CC[NH+](CCn3c([O-])nc4c5ccccc5[nH]c4c3=O)CC2)cc1 ZINC000013523144 562991434 /nfs/dbraw/zinc/99/14/34/562991434.db2.gz KLNIHTYXOOSMBC-SFHVURJKSA-N 0 1 445.567 3.919 1 0 IHAFMN CCCN1c2ccccc2C([C@@H]2CCCCN2)=N[C@@H](NC(=O)Nc2cccc(C)c2)C1=O ZINC000013763999 563005500 /nfs/dbraw/zinc/00/55/00/563005500.db2.gz XJBDPLQRSBIOLA-REWPJTCUSA-N 0 1 433.556 3.831 1 0 IHAFMN CCCCOc1ccccc1N1CCN(CCCCN2C(=O)[C@H]3CCCCN3C2=O)CC1 ZINC000013861492 563012711 /nfs/dbraw/zinc/01/27/11/563012711.db2.gz RQHWTFFKRYBJBJ-JOCHJYFZSA-N 0 1 442.604 3.584 1 0 IHAFMN O=C1NCCN1CCCN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026376663 563031183 /nfs/dbraw/zinc/03/11/83/563031183.db2.gz UIKUTSSOIQGDCL-VWNXMTODSA-N 0 1 440.538 3.779 1 0 IHAFMN COC(=O)/C=C1\CCN(C[C@@H]2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1 ZINC000027557837 563043920 /nfs/dbraw/zinc/04/39/20/563043920.db2.gz XVAYHCVKNSKOJY-MOKGIYGOSA-N 0 1 425.356 3.722 1 0 IHAFMN CC(C)[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)CC1 ZINC000032016746 563084002 /nfs/dbraw/zinc/08/40/02/563084002.db2.gz VWUYHEKVBSQYAB-UHFFFAOYSA-N 0 1 445.441 3.637 1 0 IHAFMN Nc1cc(C(F)(F)F)cc2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c21 ZINC000038157649 563096868 /nfs/dbraw/zinc/09/68/68/563096868.db2.gz UHGZUQJPUZPSOZ-UHFFFAOYSA-N 0 1 430.356 3.904 1 0 IHAFMN Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2cc(O)cnc2n1-c1ccccc1 ZINC000043206828 563119666 /nfs/dbraw/zinc/11/96/66/563119666.db2.gz LVKQNSIMDFNLNA-UHFFFAOYSA-N 0 1 444.510 3.815 1 0 IHAFMN Cc1cc(NCCC(=O)NCCOc2ccccc2)nc(NCCc2ccc(F)cc2)n1 ZINC000045191989 563123727 /nfs/dbraw/zinc/12/37/27/563123727.db2.gz NGUOWKOWVCYJAR-UHFFFAOYSA-N 0 1 437.519 3.576 1 0 IHAFMN CN(C(=O)CCNc1nc(N2CCN(C)CC2)nc2ccc(Cl)cc21)c1ccccc1 ZINC000045338315 563131751 /nfs/dbraw/zinc/13/17/51/563131751.db2.gz KUGMWSZAWJREOU-UHFFFAOYSA-N 0 1 438.963 3.500 1 0 IHAFMN COc1ccc2c(c1)[C@@H]1C[N@H+](CCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@H]1CC2 ZINC000058614393 563145818 /nfs/dbraw/zinc/14/58/18/563145818.db2.gz XXJYEXQZTBPUJV-OXQOHEQNSA-N 0 1 447.560 3.575 1 0 IHAFMN CCOc1ccc(-c2cc(C(=O)Nc3ccc(C)c(NS(C)(=O)=O)c3)[nH]n2)c(C)c1 ZINC000061896399 563147338 /nfs/dbraw/zinc/14/73/38/563147338.db2.gz UMAOBJMFWKCLLQ-UHFFFAOYSA-N 0 1 428.514 3.716 3 0 IHAFMN O=c1[nH]cnc2c1c(-c1ccccc1)cn2-c1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000064511941 563154017 /nfs/dbraw/zinc/15/40/17/563154017.db2.gz BDPGEMALELUGPJ-UHFFFAOYSA-N 0 1 449.517 3.638 1 0 IHAFMN COc1cccc(N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)c1 ZINC000064541002 563155349 /nfs/dbraw/zinc/15/53/49/563155349.db2.gz KJECTNAPFUILOJ-UHFFFAOYSA-N 0 1 441.397 3.791 1 0 IHAFMN Cc1cccc(O[C@H](C)C(=O)N2C[C@@H]3CCC[N@H+]4CCC[C@H]([C@H]2CCCC(=O)[O-])[C@H]34)c1 ZINC000072113216 563163518 /nfs/dbraw/zinc/16/35/18/563163518.db2.gz KCFBQOOTQNIIGX-KMLDFKBOSA-N 0 1 428.573 3.719 1 0 IHAFMN C/C=C\[C@@H](CC(=O)[O-])C[N@@H+]1CCC2=C(C1)[C@H](S(=O)(=O)C(F)(F)F)c1ccccc12 ZINC000005923636 562945415 /nfs/dbraw/zinc/94/54/15/562945415.db2.gz NYLYHAJBSAZDTF-RXPBCRMOSA-N 0 1 429.460 3.802 1 0 IHAFMN C/C=C\[C@@H](CC(=O)[O-])C[N@H+]1CCC2=C(C1)[C@H](S(=O)(=O)C(F)(F)F)c1ccccc12 ZINC000005923636 562945416 /nfs/dbraw/zinc/94/54/16/562945416.db2.gz NYLYHAJBSAZDTF-RXPBCRMOSA-N 0 1 429.460 3.802 1 0 IHAFMN COCc1ccc(CN2CCC(n3nccc3NC(=O)[C@@H](OC)c3ccccc3)CC2)o1 ZINC000012764030 562983176 /nfs/dbraw/zinc/98/31/76/562983176.db2.gz HKTIAQBCYBHUOK-QHCPKHFHSA-N 0 1 438.528 3.786 3 0 IHAFMN Cc1ccc(N2CCN(CCCNc3ncccc3C(=O)N(C)C)CC2)c(-n2cccc2)c1 ZINC000013764568 563005498 /nfs/dbraw/zinc/00/54/98/563005498.db2.gz GVUBVHFFBZGMLV-UHFFFAOYSA-N 0 1 446.599 3.507 1 0 IHAFMN COc1ccc(Br)c([O-])c1C(=O)NC[C@H]1CCC[N@H+]1Cc1ccc(F)cc1 ZINC000013820604 563009901 /nfs/dbraw/zinc/00/99/01/563009901.db2.gz PQAIFVHATFSBMU-OAHLLOKOSA-N 0 1 437.309 3.697 1 0 IHAFMN Nc1nc(N)c2c(cccc2OCC2CCN(C(=O)c3cccc4ccccc43)CC2)n1 ZINC000028971758 563071217 /nfs/dbraw/zinc/07/12/17/563071217.db2.gz QOOMDUSJASDCBP-UHFFFAOYSA-N 0 1 427.508 3.879 1 0 IHAFMN COc1ccccc1N1CCN(CCNc2nc(C(F)(F)F)nc3ccccc32)CC1 ZINC000029127125 563074838 /nfs/dbraw/zinc/07/48/38/563074838.db2.gz FVJIMRXSKWNYGQ-UHFFFAOYSA-N 0 1 431.462 3.891 1 0 IHAFMN CN(C)CCN[C@@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccco1 ZINC000034804199 563087801 /nfs/dbraw/zinc/08/78/01/563087801.db2.gz HPLHOKOTNJQVJU-MRXNPFEDSA-N 0 1 437.384 3.826 1 0 IHAFMN CN1C(=O)Cc2cc(-c3cc(C(F)(F)F)cc4ncc(N5CCN(C)CC5)nc43)ccc21 ZINC000040401485 563100909 /nfs/dbraw/zinc/10/09/09/563100909.db2.gz YYNGKDXQCVGCCA-UHFFFAOYSA-N 0 1 441.457 3.586 1 0 IHAFMN CCO[C@H](Cc1ccc(OCC[N@@H+]2CC=C(c3ccc(OC)cc3)CC2)cc1)C(=O)[O-] ZINC000040422940 563102512 /nfs/dbraw/zinc/10/25/12/563102512.db2.gz ZEQYJIZWUVJHMZ-XMMPIXPASA-N 0 1 425.525 3.896 1 0 IHAFMN CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCc4ccco4)cc3)c(F)c2)C(=O)O1 ZINC000040835681 563107238 /nfs/dbraw/zinc/10/72/38/563107238.db2.gz QERMFGYMYLKTCL-NRFANRHFSA-N 0 1 437.471 3.837 1 0 IHAFMN CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4ccc5nonc5c4)c3n2)CC1 ZINC000040847583 563107716 /nfs/dbraw/zinc/10/77/16/563107716.db2.gz JVGRZDBRTSFORX-UHFFFAOYSA-N 0 1 443.433 3.549 1 0 IHAFMN Nc1cc(Cn2c3ccc(C(F)(F)F)cc3c(-c3ccc[nH]c3=O)c2C(=O)[O-])cc[nH+]1 ZINC000043202982 563119454 /nfs/dbraw/zinc/11/94/54/563119454.db2.gz CNFSTRPHYZHTGV-UHFFFAOYSA-N 0 1 428.370 3.739 1 0 in-vitro IHAFMN CN1CCN(Cc2c3c(nc4ccc(Cl)cc42)-c2cc4ccccc4c(=O)n2C3)CC1 ZINC000058576510 563144881 /nfs/dbraw/zinc/14/48/81/563144881.db2.gz ZXENCASMQQNMDL-UHFFFAOYSA-N 0 1 430.939 3.979 1 0 IHAFMN O=C1NCc2cc(F)c(OCCCN3CCN(c4cccc5cc(F)ccc54)CC3)cc21 ZINC000064540138 563155231 /nfs/dbraw/zinc/15/52/31/563155231.db2.gz NUHXXOFRYNFFKK-UHFFFAOYSA-N 0 1 437.490 3.953 1 0 IHAFMN O=C1NCc2ccc(OCCCN3CCN(c4cccc5cc(F)c(F)cc54)CC3)cc21 ZINC000064549374 563155762 /nfs/dbraw/zinc/15/57/62/563155762.db2.gz AXOOPBWOJVOGHK-UHFFFAOYSA-N 0 1 437.490 3.953 1 0 IHAFMN COC(=O)c1cc([C@@H](C)C(=O)NCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O ZINC000084705714 563176853 /nfs/dbraw/zinc/17/68/53/563176853.db2.gz ZIRSBBTWQFRBPX-OAHLLOKOSA-N 0 1 446.569 3.562 1 0 IHAFMN COC(=O)c1csc(N2[NH2+]C3=C(C[C@H](c4ccccc4)CC3)[C@@]2([O-])C(F)(F)F)n1 ZINC000016957525 557475889 /nfs/dbraw/zinc/47/58/89/557475889.db2.gz CRGDPZWFEPSJKV-FHSNZYRGSA-N 0 1 425.432 3.941 2 0 IHAFMN Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Cc2ccc3c(c2)OCO3)c1Cl ZINC000000601928 562918725 /nfs/dbraw/zinc/91/87/25/562918725.db2.gz GQABMKHWSKPQNS-UHFFFAOYSA-N 0 1 440.886 3.653 1 0 IHAFMN CC[C@@H](C)N1CN(c2ccccc2)C2(CCN(C[C@H]3COc4ccccc4O3)CC2)C1=O ZINC000001641819 562923582 /nfs/dbraw/zinc/92/35/82/562923582.db2.gz DTTVXMWPIYNNBR-IRLDBZIGSA-N 0 1 435.568 3.766 1 0 IHAFMN COc1cc(OC)c(NS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)cc1Cl ZINC000008598248 562954271 /nfs/dbraw/zinc/95/42/71/562954271.db2.gz WYZYRJGJVBPWMM-UHFFFAOYSA-N 0 1 428.919 3.592 1 0 IHAFMN Cc1[nH+]ccn1-c1cccc(Oc2cc(C(=O)[O-])cc(Oc3cc(C(N)=[NH2+])ccc3[O-])n2)c1 ZINC000013474068 562988663 /nfs/dbraw/zinc/98/86/63/562988663.db2.gz FPJQFZBVRKRMTC-UHFFFAOYSA-N 0 1 445.435 3.848 1 0 IHAFMN COc1ccc(OC)c(CN2CCC3(C[C@H]3C(=O)NCCc3ccccc3OC)CC2)c1 ZINC000014879765 563015141 /nfs/dbraw/zinc/01/51/41/563015141.db2.gz UWSRDVGDRDSNGW-QFIPXVFZSA-N 0 1 438.568 3.673 1 0 IHAFMN Cn1cccc1CNC(=O)c1[nH]nc2c1C[C@@H]1[C@@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]21C ZINC000028528599 563057163 /nfs/dbraw/zinc/05/71/63/563057163.db2.gz KZGFFOLRMVIQPW-GDLBMTQOSA-N 0 1 430.552 3.954 1 0 IHAFMN CC(C)(C)c1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1 ZINC000028572457 563059584 /nfs/dbraw/zinc/05/95/84/563059584.db2.gz FNKNOFUOGAUDJG-UHFFFAOYSA-N 0 1 425.558 3.621 1 0 IHAFMN CCCCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1 ZINC000036349105 563093085 /nfs/dbraw/zinc/09/30/85/563093085.db2.gz CUPOAFCUPQVFSP-UHFFFAOYSA-N 0 1 425.558 3.666 1 0 IHAFMN O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)Nc1ccccc1F ZINC000040865521 563108693 /nfs/dbraw/zinc/10/86/93/563108693.db2.gz HOPYTUITHBXQSC-UHFFFAOYSA-N 0 1 435.463 3.568 1 0 IHAFMN CN1CCN(c2cnc3cc(C(F)(F)F)cc(-c4ccc5c(c4)CC(=O)N5)c3n2)CC1 ZINC000040895162 563110377 /nfs/dbraw/zinc/11/03/77/563110377.db2.gz WGKKOKISKNKUQW-UHFFFAOYSA-N 0 1 427.430 3.562 1 0 IHAFMN O=C(CCNC(=O)c1nc2ccccc2n1Cc1ccccc1)Nc1ccc2nc[nH]c2c1 ZINC000040940526 563113542 /nfs/dbraw/zinc/11/35/42/563113542.db2.gz BTVKICRGQNLDIK-UHFFFAOYSA-N 0 1 438.491 3.720 1 0 IHAFMN CCOc1ncccc1CN1CC[C@H](N2CCc3cc(NC(=O)c4cc(C)on4)ccc32)C1 ZINC000045230318 563126063 /nfs/dbraw/zinc/12/60/63/563126063.db2.gz SUXGUNQQXSCSBT-NRFANRHFSA-N 0 1 447.539 3.666 1 0 IHAFMN CN1CCN(c2nc(-c3ccccc3)nc3ccc(I)cc32)CC1 ZINC000064446537 563153054 /nfs/dbraw/zinc/15/30/54/563153054.db2.gz HQGBCIVRNNJBCW-UHFFFAOYSA-N 0 1 430.293 3.653 1 0 IHAFMN COC(=O)c1ccccc1OC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000066066372 563157106 /nfs/dbraw/zinc/15/71/06/563157106.db2.gz BYOPXAGHZOMJSR-UHFFFAOYSA-N 0 1 446.411 3.937 1 0 IHAFMN Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2[nH]c(=O)ccc2n1-c1ccccc1 ZINC000072180118 563166724 /nfs/dbraw/zinc/16/67/24/563166724.db2.gz WJJKEGAJQNHCKY-UHFFFAOYSA-N 0 1 444.510 3.815 1 0 IHAFMN Cc1cccc(-c2c(-c3ccncc3)nc(NC[C@H](N)Cc3ccccc3)n(C)c2=O)c1 ZINC000073293763 563171898 /nfs/dbraw/zinc/17/18/98/563171898.db2.gz PEEMSUJXJVLHFP-JOCHJYFZSA-N 0 1 425.536 3.800 1 0 IHAFMN CNc1cccc(CCOc2ccc(C[C@H](NC(=O)[C@H]3CCCC[C@H]3C)C(=O)[O-])cc2)[nH+]1 ZINC000084758878 563179743 /nfs/dbraw/zinc/17/97/43/563179743.db2.gz CDROWTZQLMBXDQ-WTNAPCKOSA-N 0 1 439.556 3.683 1 0 IHAFMN Cc1cc(CN2CCN(c3c4nc(-c5cnn(C(C)C)c5)[nH]c4ncc3Cl)CC2)no1 ZINC000095560176 563182203 /nfs/dbraw/zinc/18/22/03/563182203.db2.gz JXPNVVDVNJDBQD-UHFFFAOYSA-N 0 1 440.939 3.674 1 0 IHAFMN COc1ccc(NC(=O)Nc2ccc3cc(C(=O)N[C@H]4CN5CCC4CC5)oc3c2)cc1 ZINC000003938431 562939502 /nfs/dbraw/zinc/93/95/02/562939502.db2.gz DTWUJBKFCQXSLJ-FQEVSTJZSA-N 0 1 434.496 3.909 1 0 IHAFMN Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2ccc(C)cc2O)c1Cl ZINC000013815779 563009280 /nfs/dbraw/zinc/00/92/80/563009280.db2.gz BYVAPURPCHCYSP-UHFFFAOYSA-N 0 1 427.891 3.765 1 0 IHAFMN O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2nc3ccccc3s2)CC1 ZINC000027199015 563040614 /nfs/dbraw/zinc/04/06/14/563040614.db2.gz LIMSWAKIMHSXNK-UHFFFAOYSA-N 0 1 440.613 3.908 1 0 IHAFMN CC(C)CNc1ncc(Cl)cc1C(=O)NC1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000028526192 563056861 /nfs/dbraw/zinc/05/68/61/563056861.db2.gz GDZZEHNKZPMFJP-UHFFFAOYSA-N 0 1 444.963 3.926 1 0 IHAFMN CCOc1ccccc1O[C@H](c1cccc(I)c1)[C@H]1CNCCO1 ZINC000028881186 563067858 /nfs/dbraw/zinc/06/78/58/563067858.db2.gz HSWOQTIYXJOYJD-RTBURBONSA-N 0 1 439.293 3.798 1 0 IHAFMN COc1ccc(CC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)cc1 ZINC000029410855 563079806 /nfs/dbraw/zinc/07/98/06/563079806.db2.gz BRLOQACEPRWZNR-UHFFFAOYSA-N 0 1 426.903 3.933 1 0 IHAFMN COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CCN(C)CC1 ZINC000029564345 563082460 /nfs/dbraw/zinc/08/24/60/563082460.db2.gz UEWRHTSERXIBRC-UHFFFAOYSA-N 0 1 445.926 3.801 1 0 IHAFMN CCCc1c2ncnc(NCc3ccc(OC)c(Cl)c3)c2cc(NC(=O)CN)c1OC ZINC000040896831 563110589 /nfs/dbraw/zinc/11/05/89/563110589.db2.gz CSRKOIIDWZOVAA-UHFFFAOYSA-N 0 1 443.935 3.762 1 0 IHAFMN N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccs1)C(c1ccccc1)c1ccccc1 ZINC000040951226 563114013 /nfs/dbraw/zinc/11/40/13/563114013.db2.gz MREXOPXRMXCFEX-JTHBVZDNSA-N 0 1 433.577 3.515 1 0 IHAFMN O=C1NCc2cc(F)c(OCCCN3CCN(c4cccc5cccc(F)c54)CC3)cc21 ZINC000043194100 563119252 /nfs/dbraw/zinc/11/92/52/563119252.db2.gz XMDALBYMLNOLMP-UHFFFAOYSA-N 0 1 437.490 3.953 1 0 IHAFMN C=CC(=O)Nc1cccc(N(C)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c1 ZINC000061958566 563151841 /nfs/dbraw/zinc/15/18/41/563151841.db2.gz MMXVXFHNVVQSJD-UHFFFAOYSA-N 0 1 443.555 3.864 3 0 IHAFMN COC(=O)c1cc([C@H](C)C(=O)NCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O ZINC000084705712 563176823 /nfs/dbraw/zinc/17/68/23/563176823.db2.gz ZIRSBBTWQFRBPX-HNNXBMFYSA-N 0 1 446.569 3.562 1 0 IHAFMN CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cc(F)cc(NS(C)(=O)=O)c2Cl)n1 ZINC000096174587 563196081 /nfs/dbraw/zinc/19/60/81/563196081.db2.gz OBXWGHIIUPFBTP-UHFFFAOYSA-N 0 1 436.900 3.617 1 0 IHAFMN CCCCOC(=O)COc1cc(O)c2c(=O)cc(-c3ccc4c(c3)OCCO4)oc2c1 ZINC000096273320 563196850 /nfs/dbraw/zinc/19/68/50/563196850.db2.gz VSIHRKWPBRVRCW-UHFFFAOYSA-N 0 1 426.421 3.659 1 0 IHAFMN CCCCOC(=O)COc1cc(=O)c2c(O)cc(-c3ccc4c(c3)OCCO4)oc-2c1 ZINC000096273320 563196852 /nfs/dbraw/zinc/19/68/52/563196852.db2.gz VSIHRKWPBRVRCW-UHFFFAOYSA-N 0 1 426.421 3.659 1 0 IHAFMN O[C@@H]1Cc2ccc(I)cc2C[C@H]1N1CCC(c2ccccc2)CC1 ZINC000003644896 562937282 /nfs/dbraw/zinc/93/72/82/562937282.db2.gz GJSOCNMEZIDMNM-NHCUHLMSSA-N 0 1 433.333 3.999 1 0 IHAFMN COc1ccccc1C(=O)NC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc21 ZINC000009588219 562973690 /nfs/dbraw/zinc/97/36/90/562973690.db2.gz GYJXDHAIWNOCEU-UHFFFAOYSA-N 0 1 430.416 3.617 1 0 IHAFMN COc1ccccc1N1CCN(CCCC(=O)N[C@H]2CCCc3cccc(OC)c32)CC1 ZINC000013586524 562995378 /nfs/dbraw/zinc/99/53/78/562995378.db2.gz JFMANZSFYXURGX-NRFANRHFSA-N 0 1 437.584 3.800 1 0 IHAFMN C[N@H+]1[C@@H]2CC[C@H]1CN(c1cc3c(cc1F)c(=O)c(C(=O)[O-])cn3-c1ccc(F)cc1)CC2 ZINC000013650311 562999060 /nfs/dbraw/zinc/99/90/60/562999060.db2.gz PKDVCNJIARJZSL-WBVHZDCISA-N 0 1 439.462 3.640 1 0 IHAFMN COc1cc(Br)c([O-])c(C(=O)NC[C@H]2CCC[N@H+]2Cc2ccccc2)c1OC ZINC000013820615 563009981 /nfs/dbraw/zinc/00/99/81/563009981.db2.gz NCLVLZIXBDQXSP-OAHLLOKOSA-N 0 1 449.345 3.566 1 0 IHAFMN CCCCOc1ccccc1N1CCN(CCCCN2C(=O)[C@@H]3CCCCN3C2=O)CC1 ZINC000013861491 563012760 /nfs/dbraw/zinc/01/27/60/563012760.db2.gz RQHWTFFKRYBJBJ-QFIPXVFZSA-N 0 1 442.604 3.584 1 0 IHAFMN C[NH+](C)CCSc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964743 563016289 /nfs/dbraw/zinc/01/62/89/563016289.db2.gz AJLSRHGZNWABFF-UHFFFAOYSA-N 0 1 434.583 3.718 1 0 IHAFMN N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC1CCCCC1)C(c1ccccc1)c1ccccc1 ZINC000025968123 563027779 /nfs/dbraw/zinc/02/77/79/563027779.db2.gz TUWZVCKUYHWNBJ-ZCYQVOJMSA-N 0 1 433.596 3.833 1 0 IHAFMN COc1cc2c(cc1OC)[C@@H](COCCN1CCN(c3ccc(F)cc3)CC1)OCCC2 ZINC000026003285 563028216 /nfs/dbraw/zinc/02/82/16/563028216.db2.gz XGCVXDUYQSPYGY-RUZDIDTESA-N 0 1 444.547 3.686 1 0 IHAFMN Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Oc2ccccc2)c1Br ZINC000026176861 563029537 /nfs/dbraw/zinc/02/95/37/563029537.db2.gz VOXUDBQJZSFURY-UHFFFAOYSA-N 0 1 443.300 3.827 1 0 IHAFMN Cc1noc2c1ccc1c2CCN(CCCSc2nnc(-c3cnc(C)cn3)n2C)CC1 ZINC000029127482 563074907 /nfs/dbraw/zinc/07/49/07/563074907.db2.gz CXSFVUWINAYILW-UHFFFAOYSA-N 0 1 449.584 3.613 1 0 IHAFMN Cc1ccc2c(cccc2N2CCN(CCc3cccc4c3OCC(=O)N4C3CC3)CC2)n1 ZINC000040894455 563110297 /nfs/dbraw/zinc/11/02/97/563110297.db2.gz KXHGSYJSIPFIRS-UHFFFAOYSA-N 0 1 442.563 3.796 1 0 IHAFMN O=C(c1c(C(=O)N2CCNCC2)nn(-c2ccccc2)c1-c1ccccc1)c1ccccc1 ZINC000043120278 563118819 /nfs/dbraw/zinc/11/88/19/563118819.db2.gz ZVDOOMCNYLOZOS-UHFFFAOYSA-N 0 1 436.515 3.816 1 0 IHAFMN Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)c3cc4ccc(O)cc4oc3=O)cc2)cc1 ZINC000049050848 563136844 /nfs/dbraw/zinc/13/68/44/563136844.db2.gz AKALUEITJGCFEJ-UHFFFAOYSA-N 0 1 435.457 3.839 1 0 IHAFMN CN(C)C(=O)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccnc2ccccc12 ZINC000052596217 563140838 /nfs/dbraw/zinc/14/08/38/563140838.db2.gz OQGBSPTZJXEDOO-VGSWGCGISA-N 0 1 431.565 3.935 1 0 IHAFMN CC(C)Oc1cccc(CN2CC[C@]3(CNS(=O)(=O)N3c3cccc(F)c3)C[C@@H]2C)c1 ZINC000068153158 563161147 /nfs/dbraw/zinc/16/11/47/563161147.db2.gz CYNJHNQWUQFBEA-FDDCHVKYSA-N 0 1 447.576 3.691 1 0 IHAFMN Cc1cccc(O[C@@H](C)C(=O)N2C[C@@H]3CCC[N@H+]4CCC[C@H]([C@H]2CCCC(=O)[O-])[C@H]34)c1 ZINC000072113215 563163521 /nfs/dbraw/zinc/16/35/21/563163521.db2.gz KCFBQOOTQNIIGX-JMGLENBKSA-N 0 1 428.573 3.719 1 0 IHAFMN Cc1ccc(C(=O)N2c3ccccc3[C@@H](N(CCO)Cc3ccccc3)[C@@H](O)[C@H]2C)cc1 ZINC000096941842 563200424 /nfs/dbraw/zinc/20/04/24/563200424.db2.gz UYTHVQOIQGWHAL-VANUSSGQSA-N 0 1 430.548 3.940 1 0 IHAFMN O=C(CCCn1c(=O)c2ccccc2[nH]c1=S)N1CCN(c2cccc(Cl)c2)CC1 ZINC000002972105 562931372 /nfs/dbraw/zinc/93/13/72/562931372.db2.gz BTJYRRBYCQVSFF-UHFFFAOYSA-N 0 1 442.972 3.841 1 0 IHAFMN O=C1C[C@@H](c2ccccc2Cl)C2(C(=O)NC(=O)NC2=O)[C@H](c2ccccc2Cl)C1 ZINC000006041911 562946087 /nfs/dbraw/zinc/94/60/87/562946087.db2.gz IJIHYAYVEBCUAM-GJZGRUSLSA-N 0 1 431.275 3.576 1 0 IHAFMN O=C(Nc1cccc(C(F)(F)F)c1)OCCN1CCN(Cc2ccccc2)CCC1=O ZINC000008680074 562961430 /nfs/dbraw/zinc/96/14/30/562961430.db2.gz MULQLVQQSDVAGA-UHFFFAOYSA-N 0 1 435.446 3.988 3 0 IHAFMN CN(c1nc2ccccc2s1)C1CCN(C[C@@H](O)COc2ccc(F)c(F)c2)CC1 ZINC000011681005 562979066 /nfs/dbraw/zinc/97/90/66/562979066.db2.gz OZFSWVOEXHGDES-MRXNPFEDSA-N 0 1 433.524 3.915 1 0 in-vivo IHAFMN COc1cnc(C[S@](=O)c2nc3ccc(OC(F)(F)C(F)F)cc3[nH]2)cc1OC ZINC000013452047 562987397 /nfs/dbraw/zinc/98/73/97/562987397.db2.gz GTZJAVFSFKBXLB-GDLZYMKVSA-N 0 1 433.383 3.520 1 0 IHAFMN CCCCc1ccc(N2CC[NH+](CCn3c([O-])nc4c5ccccc5[nH]c4c3=O)CC2)cc1 ZINC000013523148 562991405 /nfs/dbraw/zinc/99/14/05/562991405.db2.gz KZBOJCCPPXNSRU-UHFFFAOYSA-N 0 1 445.567 3.748 1 0 IHAFMN COc1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1N1CCN(C)CC1 ZINC000013782734 563006962 /nfs/dbraw/zinc/00/69/62/563006962.db2.gz TXBZLOLLOHEAOS-UHFFFAOYSA-N 0 1 430.357 3.555 1 0 IHAFMN C[C@@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3cccc(Cl)c32)C[C@H](C)N1 ZINC000013795987 563007307 /nfs/dbraw/zinc/00/73/07/563007307.db2.gz DWBWXTWIPXEKRT-OKILXGFUSA-N 0 1 445.951 3.603 1 0 IHAFMN Cc1ccc(OCc2cc(C(=O)N3CCc4nc[nH]c4[C@@H]3c3ccccn3)no2)cc1C ZINC000015934805 563018519 /nfs/dbraw/zinc/01/85/19/563018519.db2.gz BQYAZHRCYVSRLP-QHCPKHFHSA-N 0 1 429.480 3.776 3 0 IHAFMN COc1ccccc1CNC(=S)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1 ZINC000018202784 563022301 /nfs/dbraw/zinc/02/23/01/563022301.db2.gz PZKXJIPRRSDVFT-UHFFFAOYSA-N 0 1 435.597 3.790 3 0 IHAFMN Cc1ccccc1C(=O)N[C@H](C)c1nnc2n1CCN(Cc1ccnc3ccccc13)CC2 ZINC000020514405 563025028 /nfs/dbraw/zinc/02/50/28/563025028.db2.gz GGGBVGZLBBPXMD-LJQANCHMSA-N 0 1 440.551 3.684 1 0 IHAFMN COc1cc2onc(C3CCN(CCCn4c5ccccc5[nH]c4=O)CC3)c2cc1OC ZINC000027868941 563047663 /nfs/dbraw/zinc/04/76/63/563047663.db2.gz FRMBGNHBYJIYGN-UHFFFAOYSA-N 0 1 436.512 3.758 1 0 IHAFMN CCCCCOc1ccccc1C=CC(=O)Nc1cccc2c1O[C@H](c1nn[nH]n1)CO2 ZINC000028001391 563049287 /nfs/dbraw/zinc/04/92/87/563049287.db2.gz WVDLRLOBRVVPMZ-SJFMBGHLSA-N 0 1 435.484 3.933 1 0 IHAFMN CC(C)Nc1ncc(Cl)cc1C(=O)NC1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000028526922 563056990 /nfs/dbraw/zinc/05/69/90/563056990.db2.gz CSOSFDAMUZPPKQ-UHFFFAOYSA-N 0 1 430.936 3.678 1 0 IHAFMN CCN(CC)c1nc(C)cc(NCCNC(=S)Nc2cccc(Br)c2)n1 ZINC000040943698 563113630 /nfs/dbraw/zinc/11/36/30/563113630.db2.gz IROFZGPDNGRBHB-UHFFFAOYSA-N 0 1 437.411 3.792 1 0 IHAFMN CN1CCC(=O)[C@]2(C1)[C@@H](c1ccccc1Cl)[C@@H]1CCCN1[C@]21c2ccccc2NC1=O ZINC000043019795 563117085 /nfs/dbraw/zinc/11/70/85/563117085.db2.gz YRFNYDDDNIASQE-INWJIATQSA-N 0 1 435.955 3.640 1 0 IHAFMN COc1ccc([C@H]2SCC(=O)N2c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1 ZINC000045284745 563128118 /nfs/dbraw/zinc/12/81/18/563128118.db2.gz NLZUDFLVRUSRKX-OAQYLSRUSA-N 0 1 441.534 3.670 1 0 IHAFMN COc1ccc(Cl)cc1-c1cc(C(=O)Nc2ccc(C)c(NS(C)(=O)=O)c2)[nH]n1 ZINC000061908473 563148970 /nfs/dbraw/zinc/14/89/70/563148970.db2.gz HHARXOBHVOCMHB-UHFFFAOYSA-N 0 1 434.905 3.671 3 0 IHAFMN CCOc1ccc(OC[C@@H](O)CN(C)Cc2c(C)nn(Cc3ccccc3F)c2C)cc1 ZINC000072181192 563167161 /nfs/dbraw/zinc/16/71/61/563167161.db2.gz SGRLHBWTCNLAPB-NRFANRHFSA-N 0 1 441.547 3.958 1 0 IHAFMN O=C([O-])[C@H]1[C@@H]2CCC[N@H+]2[C@@H](c2ccc(Br)cc2)[C@H]1C(=O)NCc1ccccc1 ZINC000096941626 563200244 /nfs/dbraw/zinc/20/02/44/563200244.db2.gz QHJMKNLSPGCRCL-MUGJNUQGSA-N 0 1 443.341 3.602 1 0 IHAFMN Brc1ccc(-c2nnc3sc(CN4CCC5(CC4)OCCO5)cn32)cc1 ZINC000002467068 562928101 /nfs/dbraw/zinc/92/81/01/562928101.db2.gz NYSCSBRREHBSOY-UHFFFAOYSA-N 0 1 435.347 3.559 3 0 IHAFMN COc1ccc(CN2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)NC2CC2)cc1C ZINC000012242048 562980993 /nfs/dbraw/zinc/98/09/93/562980993.db2.gz IKZXJAVSAHGRFN-NQIIRXRSSA-N 0 1 436.581 3.894 1 0 IHAFMN CCCN(C)C(=O)C[N@H+]1C[C@H](c2ccc(F)c(F)c2)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1 ZINC000013760917 563004974 /nfs/dbraw/zinc/00/49/74/563004974.db2.gz WXIFZSHSUIUWLJ-YSZBQJHXSA-N 0 1 446.494 3.683 1 0 IHAFMN O=C([O-])C[N@H+]1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1 ZINC000013819427 563009832 /nfs/dbraw/zinc/00/98/32/563009832.db2.gz CTJKYRODXZKJFT-LOSJGSFVSA-N 0 1 436.596 3.636 1 0 IHAFMN O=C([O-])C[N@@H+]1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1 ZINC000013819427 563009833 /nfs/dbraw/zinc/00/98/33/563009833.db2.gz CTJKYRODXZKJFT-LOSJGSFVSA-N 0 1 436.596 3.636 1 0 IHAFMN CCCCCCOC(=O)CCN1CCC(C(=O)OC)(N(C(=O)CC)c2ccccc2)CC1 ZINC000013822801 563010217 /nfs/dbraw/zinc/01/02/17/563010217.db2.gz HKGULUYEXDCJDO-UHFFFAOYSA-N 0 1 446.588 3.951 1 0 IHAFMN CCCCOc1ccc(S(=O)(=O)N(CCc2ccc(F)cc2)Cc2nnc[nH]2)cc1 ZINC000026277967 563030579 /nfs/dbraw/zinc/03/05/79/563030579.db2.gz OKQDPFSCOZAPNV-UHFFFAOYSA-N 0 1 432.521 3.556 1 0 IHAFMN Cc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@H]3CCC(F)(F)C3)CC2)n1 ZINC000027553293 563043575 /nfs/dbraw/zinc/04/35/75/563043575.db2.gz HRBJAGYSTCJZLI-CPJSRVTESA-N 0 1 443.538 3.794 1 0 IHAFMN Cc1ccc(Cl)c(O[C@@H](C)[C@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1 ZINC000028347612 563053146 /nfs/dbraw/zinc/05/31/46/563053146.db2.gz TXNHLEQUNFKGIN-HRAATJIYSA-N 0 1 429.948 3.757 1 0 IHAFMN C[C@H]1C[N@@H+](CCC(=O)N[C@@H](CC2CCCCC2)C(=O)[O-])CC[C@@]1(C)c1cccc(O)c1 ZINC000029126547 563074636 /nfs/dbraw/zinc/07/46/36/563074636.db2.gz DSBWZVBDMGPVLK-KDSXSNECSA-N 0 1 430.589 3.922 1 0 IHAFMN COc1ccc([N-]S(=O)(=O)c2cccc3ccccc32)cc1N1C[C@@H](C)[NH2+][C@@H](C)C1 ZINC000035997770 563090662 /nfs/dbraw/zinc/09/06/62/563090662.db2.gz LRTHWRHTNQGKLL-CALCHBBNSA-N 0 1 425.554 3.836 1 0 IHAFMN CC(C)(CNC(=O)[C@H]1CCC[NH2+]1)c1nc(-c2ccc(Cl)c([O-])c2)c(-c2ccncc2)[nH]1 ZINC000045189669 563123327 /nfs/dbraw/zinc/12/33/27/563123327.db2.gz FZXMSPXXWRMABQ-QGZVFWFLSA-N 0 1 439.947 3.644 1 0 IHAFMN CC(C)(CNC(=O)[C@H]1CCC[NH2+]1)c1nc(-c2ccncc2)c(-c2ccc(Cl)c([O-])c2)[nH]1 ZINC000045189669 563123330 /nfs/dbraw/zinc/12/33/30/563123330.db2.gz FZXMSPXXWRMABQ-QGZVFWFLSA-N 0 1 439.947 3.644 1 0 IHAFMN CCOc1ncccc1CN1CC[C@@H](N2CCc3cc(NC(=O)c4cc(C)on4)ccc32)C1 ZINC000045230321 563126081 /nfs/dbraw/zinc/12/60/81/563126081.db2.gz SUXGUNQQXSCSBT-OAQYLSRUSA-N 0 1 447.539 3.666 1 0 IHAFMN COc1ccc([C@@H]2SCC(=O)N2c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1 ZINC000045284747 563128085 /nfs/dbraw/zinc/12/80/85/563128085.db2.gz NLZUDFLVRUSRKX-NRFANRHFSA-N 0 1 441.534 3.670 1 0 IHAFMN C[C@H](N[C@@H](Cc1ccccc1)C(=O)Nc1cc(-c2ccncc2)c[nH]c1=O)c1ccccn1 ZINC000095556455 563181582 /nfs/dbraw/zinc/18/15/82/563181582.db2.gz VEVPAKZDMBBUDM-MBSDFSHPSA-N 0 1 439.519 3.733 1 0 IHAFMN COc1ccc([N-]S(=O)(=O)c2ccc3ccccc3c2)cc1N1C[C@@H](C)[NH2+][C@@H](C)C1 ZINC000095598604 563192182 /nfs/dbraw/zinc/19/21/82/563192182.db2.gz XERDZSIOPFVUQP-CALCHBBNSA-N 0 1 425.554 3.836 1 0 IHAFMN CN1CC[C@@]23c4c5cccc4C[C@@H]1[C@]2(NC(=O)/C=C/c1ccccc1Cl)CCC(=O)[C@@H]3O5 ZINC000095613059 563194259 /nfs/dbraw/zinc/19/42/59/563194259.db2.gz IMIGYXVXIBPZFP-MOXYHQKCSA-N 0 1 448.950 3.530 1 0 IHAFMN C=C1N=C(C)C(C(=O)OC)[C@H](c2ccc(I)cc2)C1C(=O)OC ZINC000001168247 562920724 /nfs/dbraw/zinc/92/07/24/562920724.db2.gz CZRDQBBLDAMQSC-NWCRWOLESA-N 0 1 427.238 3.712 1 0 IHAFMN COc1ccnc(C[S@@](=O)c2nc3ccc(OC(F)(F)C(F)F)cc3[nH]2)c1OC ZINC000013452034 562987449 /nfs/dbraw/zinc/98/74/49/562987449.db2.gz AKVTWJCUGUZDRQ-LJAQVGFWSA-N 0 1 433.383 3.520 1 0 IHAFMN COc1ccc2c(c1)[C@H](NC(=O)CCCN1CCN(c3ccccc3OC)CC1)CCC2 ZINC000013586517 562995354 /nfs/dbraw/zinc/99/53/54/562995354.db2.gz DEWYNIPJGKJHFN-HSZRJFAPSA-N 0 1 437.584 3.800 1 0 IHAFMN COc1ccccc1N1CCN(CCCC(=O)N[C@@H]2CCCc3c(OC)cccc32)CC1 ZINC000013586506 562995371 /nfs/dbraw/zinc/99/53/71/562995371.db2.gz LRBVYKFKCTTYEH-JOCHJYFZSA-N 0 1 437.584 3.800 1 0 IHAFMN COc1cccc2cc(C(=O)NCCCCN3CCN(c4n[nH]c5ccccc54)CC3)oc21 ZINC000013679079 563000827 /nfs/dbraw/zinc/00/08/27/563000827.db2.gz RZKVFRDPHKJKDU-UHFFFAOYSA-N 0 1 447.539 3.650 1 0 IHAFMN O=C(Nc1cccc2c1O[C@@H](c1nn[nH]n1)CO2)c1ccc(OCCc2ccccc2)cc1 ZINC000028008021 563049570 /nfs/dbraw/zinc/04/95/70/563049570.db2.gz KEBUCTJWAGUREK-OAQYLSRUSA-N 0 1 443.463 3.586 1 0 IHAFMN COC(=O)C1=C(O)CC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000028522044 563056020 /nfs/dbraw/zinc/05/60/20/563056020.db2.gz DRCHMALUAJMADT-QRWLVFNGSA-N 0 1 442.867 3.830 1 0 IHAFMN Cc1cnc(CNC(=O)c2[nH]nc3c2C[C@@H]2[C@H]4CCc5cc(O)ccc5[C@@H]4CC[C@]32C)cn1 ZINC000028526097 563056901 /nfs/dbraw/zinc/05/69/01/563056901.db2.gz VYIGMHGPPXZYPW-AIFZUELHSA-N 0 1 443.551 3.714 1 0 IHAFMN O=C(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)N1Cc2ccccc2C[C@H]1CO ZINC000034886716 563088422 /nfs/dbraw/zinc/08/84/22/563088422.db2.gz KGHWOLPEOQXVOR-INIZCTEOSA-N 0 1 433.348 3.558 1 0 IHAFMN CCO[C@H](Cc1ccc(OCC[N@@H+]2CC=C(c3cccc(OC)c3)CC2)cc1)C(=O)[O-] ZINC000045497721 563134633 /nfs/dbraw/zinc/13/46/33/563134633.db2.gz JRLWFORAFTYECE-XMMPIXPASA-N 0 1 425.525 3.896 1 0 IHAFMN C=CC(=O)Nc1ccc(Nc2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)cc1 ZINC000061958571 563151848 /nfs/dbraw/zinc/15/18/48/563151848.db2.gz PQYHOLBZJPLDEA-UHFFFAOYSA-N 0 1 429.528 3.840 3 0 IHAFMN Oc1ccc2nc(CN3CCC(Oc4ccc(I)cc4)CC3)[nH]c2c1 ZINC000064513010 563154110 /nfs/dbraw/zinc/15/41/10/563154110.db2.gz DHKQNLBWLCGDAK-UHFFFAOYSA-N 0 1 449.292 3.917 1 0 IHAFMN Nc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000064527547 563154571 /nfs/dbraw/zinc/15/45/71/563154571.db2.gz FTNDRAYELRWNAF-UHFFFAOYSA-N 0 1 442.504 3.866 1 0 IHAFMN CCOc1ccc(OC[C@H](O)CN(C)Cc2c(C)nn(Cc3ccccc3F)c2C)cc1 ZINC000072181191 563167172 /nfs/dbraw/zinc/16/71/72/563167172.db2.gz SGRLHBWTCNLAPB-OAQYLSRUSA-N 0 1 441.547 3.958 1 0 IHAFMN Cc1noc2c1c(=O)n(Cc1n[nH]c(=S)n1-c1ccccc1)nc2Cc1ccccc1 ZINC000084616582 563174391 /nfs/dbraw/zinc/17/43/91/563174391.db2.gz KERDWBUKORLQKK-UHFFFAOYSA-N 0 1 430.493 3.575 1 0 IHAFMN COc1ccc(CNc2cccn3nc(Nc4cccc(N5CCN(C)CC5)c4)nc23)cc1 ZINC000096169893 563195442 /nfs/dbraw/zinc/19/54/42/563195442.db2.gz CHULUPKKXISZAM-UHFFFAOYSA-N 0 1 443.555 3.845 1 0 IHAFMN COc1cccc(CNc2cccn3nc(Nc4cccc(N5CCN(C)CC5)c4)nc23)c1 ZINC000096169892 563195486 /nfs/dbraw/zinc/19/54/86/563195486.db2.gz KGHKUZHWSJNHSC-UHFFFAOYSA-N 0 1 443.555 3.845 1 0 IHAFMN CN1CCN(c2cccc(Nc3nc4c(NCc5ccc(F)cc5)cccn4n3)c2)CC1 ZINC000096169896 563195499 /nfs/dbraw/zinc/19/54/99/563195499.db2.gz QRPRVGOMNATDBG-UHFFFAOYSA-N 0 1 431.519 3.976 1 0 IHAFMN O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(-c3cccc(C(=O)NC4CC4)c3)c2o1 ZINC000003928206 562939355 /nfs/dbraw/zinc/93/93/55/562939355.db2.gz ZDVMYDFAYIRLLZ-QFIPXVFZSA-N 0 1 429.520 3.816 1 0 IHAFMN COC(=O)/C=C1/CCN(C[C@H]2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1 ZINC000013449203 562987083 /nfs/dbraw/zinc/98/70/83/562987083.db2.gz XVAYHCVKNSKOJY-TXQCQQFXSA-N 0 1 425.356 3.722 1 0 IHAFMN COc1ccnc(C[S@](=O)c2nc3ccc(OC(F)(F)C(F)F)cc3[nH]2)c1OC ZINC000013452038 562987414 /nfs/dbraw/zinc/98/74/14/562987414.db2.gz AKVTWJCUGUZDRQ-GDLZYMKVSA-N 0 1 433.383 3.520 1 0 IHAFMN O=C(NCCCCN1CCN(c2nsc3ccccc32)CC1)c1cccc2[nH]cnc21 ZINC000013760430 563004930 /nfs/dbraw/zinc/00/49/30/563004930.db2.gz VFYDENPYYCCZII-UHFFFAOYSA-N 0 1 434.569 3.505 1 0 IHAFMN CC(C)(C)OC(=O)c1ncn2c1CN(C(=O)N1CCNC(C)(C)C1)c1cc(Cl)ccc1-2 ZINC000013796219 563007355 /nfs/dbraw/zinc/00/73/55/563007355.db2.gz PPEVFZUTESUNKZ-UHFFFAOYSA-N 0 1 445.951 3.605 1 0 IHAFMN CCCC[C@@](C)(O)[C@H]1[C@H]2CC[N@H+]3CC[C@@]45c6c7c(O)ccc6C[C@@H]3[C@@]24C=C[C@]1(OC)[C@@H]5O7 ZINC000026168713 563029384 /nfs/dbraw/zinc/02/93/84/563029384.db2.gz YRNWQXDPCCQSGA-JDZNXAQSSA-N 0 1 437.580 3.554 1 0 IHAFMN CCCC[C@@](C)(O)[C@H]1[C@H]2CCN3CC[C@@]45c6c7c(O)ccc6C[C@@H]3[C@@]24C=C[C@]1(OC)[C@@H]5O7 ZINC000026168713 563029386 /nfs/dbraw/zinc/02/93/86/563029386.db2.gz YRNWQXDPCCQSGA-JDZNXAQSSA-N 0 1 437.580 3.554 1 0 IHAFMN CS(=O)(=O)[N-]c1cc([C@H](O)C[NH2+][C@H](Cc2ccccc2)c2ccc(F)cc2)ccc1O ZINC000026822878 563037022 /nfs/dbraw/zinc/03/70/22/563037022.db2.gz KZONKMZNBDBPBW-NFBKMPQASA-N 0 1 444.528 3.510 1 0 IHAFMN CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN(C)CCCc1ccccc1 ZINC000028332640 563052511 /nfs/dbraw/zinc/05/25/11/563052511.db2.gz LADNAEWLSHXITL-SXDGJLEOSA-N 0 1 445.607 3.896 1 0 IHAFMN Cc1cnc(CNC(=O)c2[nH]nc3c2C[C@@H]2[C@@H]4CCc5cc(O)ccc5[C@@H]4CC[C@]32C)cn1 ZINC000028526095 563056836 /nfs/dbraw/zinc/05/68/36/563056836.db2.gz VYIGMHGPPXZYPW-GDLBMTQOSA-N 0 1 443.551 3.714 1 0 IHAFMN Cc1cccc(-c2nn3c(c2-c2ccc4ncn(CCCN5CCOCC5)c4c2)CCC3)n1 ZINC000028571351 563059284 /nfs/dbraw/zinc/05/92/84/563059284.db2.gz ZYJUTFWTMBHZBZ-UHFFFAOYSA-N 0 1 442.567 3.939 1 0 IHAFMN Cc1cc(C)n(-c2cc(NC(=O)COc3cc(C)nc(C)c3)nc(-c3ccc(C)o3)n2)n1 ZINC000029041710 563072157 /nfs/dbraw/zinc/07/21/57/563072157.db2.gz HZUKSEBFKWBMBQ-UHFFFAOYSA-N 0 1 432.484 3.877 1 0 IHAFMN O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cccc(Cl)c1 ZINC000029125510 563074304 /nfs/dbraw/zinc/07/43/04/563074304.db2.gz SZEJSOIOGKEQDT-UHFFFAOYSA-N 0 1 443.396 3.645 1 0 IHAFMN COc1ccc2nc([S@](=O)Cc3cc(N4CCCC4)c(Br)cn3)[nH]c2c1 ZINC000029570841 563083046 /nfs/dbraw/zinc/08/30/46/563083046.db2.gz HKHVGSFRFKTMRS-SANMLTNESA-N 0 1 435.347 3.637 1 0 IHAFMN C[N@H+]1CC[C@@H](C2=CCc3ccc([N-]S(=O)(=O)c4c(Cl)nc5sccn54)cc32)C1 ZINC000045291167 563128860 /nfs/dbraw/zinc/12/88/60/563128860.db2.gz WWOYOTWDYWUFHF-CYBMUJFWSA-N 0 1 434.974 3.741 1 0 IHAFMN Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2c[nH]c(=O)cc2n1-c1ccccc1 ZINC000072179998 563166749 /nfs/dbraw/zinc/16/67/49/563166749.db2.gz GYNNSHNCWDYJGI-UHFFFAOYSA-N 0 1 444.510 3.815 1 0 IHAFMN CN(C)CCNC(=O)c1cc2c3ccccc3[nH]c2c(C(=O)c2c[nH]c3ccccc23)n1 ZINC000073141058 563168965 /nfs/dbraw/zinc/16/89/65/563168965.db2.gz AUDQJMFYGFRHMZ-UHFFFAOYSA-N 0 1 425.492 3.720 1 0 IHAFMN COC(=O)[C@]1(O)C(=O)c2c(O)c(Br)c(C)cc2[C@H]2[C@@H](C(C)C)CC[C@]21C ZINC000095612536 563194248 /nfs/dbraw/zinc/19/42/48/563194248.db2.gz ZUMYUUHSQZYLPD-VKUYIICUSA-N 0 1 425.319 3.719 1 0 IHAFMN CC(C)Oc1ccccc1N1CCN(Cc2cccc(CN3C(=O)CCCC3=O)c2)CC1 ZINC000003804270 132268064 /nfs/dbraw/zinc/26/80/64/132268064.db2.gz ANXBMRVETYAEAT-UHFFFAOYSA-N 0 1 435.568 3.835 1 0 IHAFMN COc1ccc(NC(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)cc1N1CCN(C)CC1 ZINC000013806228 563008522 /nfs/dbraw/zinc/00/85/22/563008522.db2.gz OKAPXVXSORGNAI-UHFFFAOYSA-N 0 1 437.519 3.658 1 0 IHAFMN Cc1ccc(OCc2cc(C(=O)N3CCc4nc[nH]c4[C@H]3c3ccccn3)no2)cc1C ZINC000015934806 563018479 /nfs/dbraw/zinc/01/84/79/563018479.db2.gz BQYAZHRCYVSRLP-HSZRJFAPSA-N 0 1 429.480 3.776 3 0 IHAFMN CS(=O)(=O)[N-]c1cc([C@H](O)C[NH2+][C@H](Cc2ccccc2)C2CCCCC2)ccc1O ZINC000026819748 563036792 /nfs/dbraw/zinc/03/67/92/563036792.db2.gz UCWYEMSGRCWGMV-NFBKMPQASA-N 0 1 432.586 3.578 1 0 IHAFMN Cc1ccc(Cl)c(O[C@H](C)[C@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1 ZINC000028347606 563053142 /nfs/dbraw/zinc/05/31/42/563053142.db2.gz TXNHLEQUNFKGIN-IIBYNOLFSA-N 0 1 429.948 3.757 1 0 IHAFMN COc1ccc(C(=O)NCCCCN2CCN(c3ccccc3Cl)CC2)cc1OC ZINC000028603992 563059625 /nfs/dbraw/zinc/05/96/25/563059625.db2.gz WGZMUKVNOBTQJA-UHFFFAOYSA-N 0 1 431.964 3.689 1 0 IHAFMN Nc1nc(N)c2c(cccc2OCC2CCN(C(=O)c3ccc4ccccc4c3)CC2)n1 ZINC000028971769 563071277 /nfs/dbraw/zinc/07/12/77/563071277.db2.gz CLGLCCWEGMEWSB-UHFFFAOYSA-N 0 1 427.508 3.879 1 0 IHAFMN CCOc1cc(N)c(Cl)cc1C(=O)NCCC[C@@H]1CN(Cc2ccccc2)CCO1 ZINC000029209383 563076510 /nfs/dbraw/zinc/07/65/10/563076510.db2.gz INLLPUJBUVGMGG-GOSISDBHSA-N 0 1 431.964 3.732 1 0 IHAFMN Cc1cc(C(=O)N2CC(F)C2)ccc1[C@H]1CCCN1C(=O)c1cc(Cl)c(O)cc1O ZINC000040395397 563100767 /nfs/dbraw/zinc/10/07/67/563100767.db2.gz ORLLMVOKMXHFRX-GOSISDBHSA-N 0 1 432.879 3.831 1 0 IHAFMN C[C@@H]1CN(C(=O)c2cn3c4c2cccc4OC[C@H]3C2CCCCC2)C[C@H](C)[N@@H+]1CCO ZINC000058498998 563143611 /nfs/dbraw/zinc/14/36/11/563143611.db2.gz BDWNJRSRLYRENU-SVMVAKDDSA-N 0 1 425.573 3.682 1 0 IHAFMN C[C@@H]1CN(C(=O)c2cn3c4c2cccc4OC[C@H]3C2CCCCC2)C[C@H](C)N1CCO ZINC000058498998 563143612 /nfs/dbraw/zinc/14/36/12/563143612.db2.gz BDWNJRSRLYRENU-SVMVAKDDSA-N 0 1 425.573 3.682 1 0 IHAFMN CC(=O)Nc1ccc(NC(=O)c2cc(-c3cc(F)ccc3OC[C@H]3CCCO3)n[nH]2)cc1 ZINC000061905192 563148299 /nfs/dbraw/zinc/14/82/99/563148299.db2.gz YLEVUQMBFJHORF-GOSISDBHSA-N 0 1 438.459 3.984 3 0 IHAFMN Cc1c2n(c3c1C(=O)CC(C)(C)C3)-c1ccc(C(N)=O)c(c1)N[C@@H](C)[C@H](C)CN(C)CC2 ZINC000072175713 563165523 /nfs/dbraw/zinc/16/55/23/563165523.db2.gz UYHYKUQARKBKHF-WBVHZDCISA-N 0 1 436.600 3.964 1 0 IHAFMN C=Cc1ccc(C(=O)O[C@@H]2C[N@H+]3Cc4cc5c(cc4[C@]24C=C[C@@H](OC)C[C@H]34)OCO5)cc1 ZINC000084741258 563179124 /nfs/dbraw/zinc/17/91/24/563179124.db2.gz YWRUKRHJCWIMMW-XVZHEKKHSA-N 0 1 431.488 3.694 1 0 IHAFMN C=Cc1ccc(C(=O)O[C@@H]2CN3Cc4cc5c(cc4[C@]24C=C[C@@H](OC)C[C@H]34)OCO5)cc1 ZINC000084741258 563179126 /nfs/dbraw/zinc/17/91/26/563179126.db2.gz YWRUKRHJCWIMMW-XVZHEKKHSA-N 0 1 431.488 3.694 1 0 IHAFMN CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(-c4ccc(F)cc4)n[nH]c2-3)C(=O)O1 ZINC000003820986 562938770 /nfs/dbraw/zinc/93/87/70/562938770.db2.gz LSUKEPRJYBPAES-IBGZPJMESA-N 0 1 434.471 3.833 1 0 IHAFMN Cc1cn(C/C=C\CNC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O ZINC000013538426 562992643 /nfs/dbraw/zinc/99/26/43/562992643.db2.gz SDXCTQZUJCBSEC-QXMHVHEDSA-N 0 1 437.543 3.983 1 0 IHAFMN COc1ccc2c(c1)CCC[C@@H]2NC(=O)CCCN1CCN(c2ccccc2OC)CC1 ZINC000013586511 562995314 /nfs/dbraw/zinc/99/53/14/562995314.db2.gz ODESIYLAWVFSCP-QHCPKHFHSA-N 0 1 437.584 3.800 1 0 IHAFMN O=C(NCCCCN1CCN(c2nsc3ccccc32)CC1)c1[nH]nc2ccccc21 ZINC000013760432 563004941 /nfs/dbraw/zinc/00/49/41/563004941.db2.gz FHVURUHIMBFDDS-UHFFFAOYSA-N 0 1 434.569 3.505 1 0 IHAFMN CCCN1c2ccccc2C([C@H]2CCCCN2)=N[C@@H](NC(=O)Nc2cccc(C)c2)C1=O ZINC000013764001 563005505 /nfs/dbraw/zinc/00/55/05/563005505.db2.gz XJBDPLQRSBIOLA-OFNKIYASSA-N 0 1 433.556 3.831 1 0 IHAFMN N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC1CCCCC1)C(c1ccccc1)c1ccccc1 ZINC000013779032 563006014 /nfs/dbraw/zinc/00/60/14/563006014.db2.gz TUWZVCKUYHWNBJ-UKILVPOCSA-N 0 1 433.596 3.833 1 0 IHAFMN Cc1cccc2c1N(C(=O)N1C[C@@H](C)N(C)[C@@H](C)C1)Cc1c(C(=O)OC(C)(C)C)ncn1-2 ZINC000013796043 563007364 /nfs/dbraw/zinc/00/73/64/563007364.db2.gz YNDVRGZDFJXNTK-CALCHBBNSA-N 0 1 439.560 3.600 1 0 IHAFMN CN(C)CCN[C@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccco1 ZINC000034804196 563087779 /nfs/dbraw/zinc/08/77/79/563087779.db2.gz HPLHOKOTNJQVJU-INIZCTEOSA-N 0 1 437.384 3.826 1 0 IHAFMN CCOc1ccccc1O[C@H](c1ccc(I)cc1)[C@@H]1CNCCO1 ZINC000045505873 563134818 /nfs/dbraw/zinc/13/48/18/563134818.db2.gz RVASAZVCHKJYMY-RBUKOAKNSA-N 0 1 439.293 3.798 1 0 IHAFMN O=C(NN1CC(=O)N(Cc2ccncc2)C1=O)c1ccc(-c2cc(Cl)cc(Cl)c2)o1 ZINC000095576206 563185950 /nfs/dbraw/zinc/18/59/50/563185950.db2.gz YHUHMDWJSWSKHQ-UHFFFAOYSA-N 0 1 445.262 3.758 1 0 IHAFMN C=Cc1ccc(C(=O)O[C@H]2C=C3CCN(C)[C@H]3[C@@H]3c4cc5c(cc4C(=O)O[C@H]23)OCO5)cc1 ZINC000096909152 563197733 /nfs/dbraw/zinc/19/77/33/563197733.db2.gz SUKAISXKWGOQBJ-CJRSTVEYSA-N 0 1 445.471 3.551 1 0 IHAFMN CCOC(=O)C1C(COc2ccccc2)=NC(=O)N[C@H]1c1ccc(Br)cc1 ZINC000013125914 562984953 /nfs/dbraw/zinc/98/49/53/562984953.db2.gz IWJAWQYNUMDGAF-SFHVURJKSA-N 0 1 431.286 3.699 3 0 IHAFMN COc1cnc(C[S@](=O)c2nc3ccc(OCC(F)(F)F)cc3[nH]2)c(C)c1OC ZINC000013452019 562987464 /nfs/dbraw/zinc/98/74/64/562987464.db2.gz ROBZKKFPBNDEBB-GDLZYMKVSA-N 0 1 429.420 3.532 1 0 IHAFMN OC(CCCN1CCN(c2ncc(F)cn2)CC1)(c1ccc(F)cc1)c1ccc(F)cc1 ZINC000013730918 563001812 /nfs/dbraw/zinc/00/18/12/563001812.db2.gz PEBXNNOYEDSSON-UHFFFAOYSA-N 0 1 442.485 3.732 1 0 IHAFMN Cc1nn(CCCCN2CCN(c3nsc4ccccc43)CC2)c(=O)c2ccccc12 ZINC000013738134 563002787 /nfs/dbraw/zinc/00/27/87/563002787.db2.gz MVSWAPHZZRDVCH-UHFFFAOYSA-N 0 1 433.581 3.917 1 0 IHAFMN COc1cc2c(cc1OC)[C@H](COCCN1CCN(c3ccc(F)cc3)CC1)OCCC2 ZINC000026003278 563028267 /nfs/dbraw/zinc/02/82/67/563028267.db2.gz XGCVXDUYQSPYGY-VWLOTQADSA-N 0 1 444.547 3.686 1 0 IHAFMN O=C1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2noc3ccccc32)CC1 ZINC000027187149 563040183 /nfs/dbraw/zinc/04/01/83/563040183.db2.gz ACFQQGWJDCVCLT-UHFFFAOYSA-N 0 1 428.558 3.738 1 0 IHAFMN Cc1noc2c1c(=O)n(CCCN1CCN(c3ccc(F)cc3)CC1)nc2-c1ccccc1 ZINC000035080214 563089353 /nfs/dbraw/zinc/08/93/53/563089353.db2.gz RPKDJVMFXMFCMV-UHFFFAOYSA-N 0 1 447.514 3.711 1 0 IHAFMN Cc1ccccc1[C@@H]1CC(=O)N(CCCN2CCN(c3cccc(Cl)c3)CC2)C1=O ZINC000040949271 563113676 /nfs/dbraw/zinc/11/36/76/563113676.db2.gz VWIQZGAVBPGLRS-QFIPXVFZSA-N 0 1 425.960 3.703 1 0 IHAFMN Nc1nc2c(ccnc2-c2[nH]c(Br)c(Br)c2Br)[nH]1 ZINC000045300457 563129129 /nfs/dbraw/zinc/12/91/29/563129129.db2.gz ZVHTVCVUCORTRG-UHFFFAOYSA-N 0 1 435.905 3.823 1 0 IHAFMN CC(=O)Nc1ccc(NC(=O)c2cc(-c3cc(F)ccc3OC[C@@H]3CCCO3)n[nH]2)cc1 ZINC000061905191 563148323 /nfs/dbraw/zinc/14/83/23/563148323.db2.gz YLEVUQMBFJHORF-SFHVURJKSA-N 0 1 438.459 3.984 3 0 IHAFMN O=C(c1c(Cc2cccc(F)c2F)n(-c2ccccc2)c2cccnc21)N1CCNCC1 ZINC000072184182 563167746 /nfs/dbraw/zinc/16/77/46/563167746.db2.gz HTLIAMARUGLDNT-UHFFFAOYSA-N 0 1 432.474 3.940 1 0 IHAFMN FCCN1CCC(CNc2ccc3nnn(-c4cccc(OC(F)(F)F)c4)c3n2)CC1 ZINC000073277349 563171643 /nfs/dbraw/zinc/17/16/43/563171643.db2.gz STOGNJXNTQBNEP-UHFFFAOYSA-N 0 1 438.429 3.808 1 0 IHAFMN CCCS(=O)(=O)NCc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1 ZINC000095562916 563182773 /nfs/dbraw/zinc/18/27/73/563182773.db2.gz CDPSGMLFGCBADL-UHFFFAOYSA-N 0 1 433.584 3.948 1 0 IHAFMN CC(C)(C)c1nc(-c2cc(Cl)cc(NS(C)(=O)=O)c2F)c(-c2ccnc(N)n2)[nH]1 ZINC000096174568 563196090 /nfs/dbraw/zinc/19/60/90/563196090.db2.gz DKTRDLWKMZIANJ-UHFFFAOYSA-N 0 1 438.916 3.577 1 0 IHAFMN Cc1ccccc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1 ZINC000013779047 563006115 /nfs/dbraw/zinc/00/61/15/563006115.db2.gz HLVAOWTYCSGYKJ-AZGAKELHSA-N 0 1 441.575 3.762 1 0 IHAFMN CC[N@@H+](CCCOCCOCCc1ccccc1)CCc1ccc([O-])c2[nH]c(=O)sc21 ZINC000026978080 563038502 /nfs/dbraw/zinc/03/85/02/563038502.db2.gz FMZNULNMAWWOGP-UHFFFAOYSA-N 0 1 444.597 3.826 1 0 IHAFMN CCCCCOc1ccccc1C=CC(=O)Nc1cccc2c1O[C@@H](c1nn[nH]n1)CO2 ZINC000028001396 563049213 /nfs/dbraw/zinc/04/92/13/563049213.db2.gz WVDLRLOBRVVPMZ-DRUFCSCSSA-N 0 1 435.484 3.933 1 0 IHAFMN CCCCCOc1ccc(C=CC(=O)Nc2cccc3c2O[C@@H](c2nn[nH]n2)CO3)cc1 ZINC000028010697 563049700 /nfs/dbraw/zinc/04/97/00/563049700.db2.gz VCPKGFRGDDVSMP-XEDBTPMOSA-N 0 1 435.484 3.933 1 0 IHAFMN COc1ccccc1NC(=O)NC[C@H](c1ccc(C(F)(F)F)cc1)N1CCN(C)CC1 ZINC000028523650 563056299 /nfs/dbraw/zinc/05/62/99/563056299.db2.gz ZEKFQPATDFGTGI-LJQANCHMSA-N 0 1 436.478 3.824 1 0 IHAFMN O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(Cl)cnc1NC1CCC1 ZINC000028526688 563056946 /nfs/dbraw/zinc/05/69/46/563056946.db2.gz PPOFTYLSRJJIIU-UHFFFAOYSA-N 0 1 442.947 3.823 1 0 IHAFMN Cn1cccc1CNC(=O)c1[nH]nc2c1C[C@@H]1[C@H]3CCc4cc(O)ccc4[C@@H]3CC[C@]21C ZINC000028528601 563057174 /nfs/dbraw/zinc/05/71/74/563057174.db2.gz KZGFFOLRMVIQPW-AIFZUELHSA-N 0 1 430.552 3.954 1 0 IHAFMN CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c([C@@H](C)N(C)C)s1 ZINC000028827400 563066666 /nfs/dbraw/zinc/06/66/66/563066666.db2.gz JEBOHMDITPRILC-DYVFJYSZSA-N 0 1 438.544 3.818 1 0 IHAFMN C/C=C\[C@@H](CC(=O)[O-])C[N@@H+]1CCC2=C(C1)[C@@H](S(=O)(=O)C(F)(F)F)c1ccccc12 ZINC000031898171 563083658 /nfs/dbraw/zinc/08/36/58/563083658.db2.gz NYLYHAJBSAZDTF-KDPPXRBMSA-N 0 1 429.460 3.802 1 0 IHAFMN C/C=C\[C@@H](CC(=O)[O-])C[N@H+]1CCC2=C(C1)[C@@H](S(=O)(=O)C(F)(F)F)c1ccccc12 ZINC000031898171 563083660 /nfs/dbraw/zinc/08/36/60/563083660.db2.gz NYLYHAJBSAZDTF-KDPPXRBMSA-N 0 1 429.460 3.802 1 0 IHAFMN CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(NC(=O)CN)cccn12 ZINC000040943620 563113650 /nfs/dbraw/zinc/11/36/50/563113650.db2.gz FYBDDPXJXCYJEM-UHFFFAOYSA-N 0 1 441.963 3.743 1 0 IHAFMN CCO[C@H](Cc1ccc(OCC[N@@H+]2CC=C(c3ccccc3OC)CC2)cc1)C(=O)[O-] ZINC000040951616 563114008 /nfs/dbraw/zinc/11/40/08/563114008.db2.gz TUWOUVIQRZQVNZ-XMMPIXPASA-N 0 1 425.525 3.896 1 0 IHAFMN CN1CCN(c2cc3ccccc3c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1 ZINC000045260797 563127728 /nfs/dbraw/zinc/12/77/28/563127728.db2.gz IDSZLHFEKAUIOL-UHFFFAOYSA-N 0 1 436.515 3.640 1 0 IHAFMN C[C@@H]1CN(Cc2ccc(C(F)(F)F)nc2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1 ZINC000045284185 563127988 /nfs/dbraw/zinc/12/79/88/563127988.db2.gz VBTOPTREEDAWSQ-CXAGYDPISA-N 0 1 446.477 3.884 1 0 IHAFMN CN(C)CCNS(=O)(=O)c1ccc(Nc2cccc(-c3cnc4ccccn43)c2)cc1 ZINC000064503654 563153811 /nfs/dbraw/zinc/15/38/11/563153811.db2.gz UTGUSPCINACJKQ-UHFFFAOYSA-N 0 1 435.553 3.585 1 0 IHAFMN Cc1ccc(S(=O)(=O)CC(=O)N(CCCN(C)C)c2nc3ccc(C)cc3s2)cc1 ZINC000012342326 562981221 /nfs/dbraw/zinc/98/12/21/562981221.db2.gz ZWRXAOWBOJMUIG-UHFFFAOYSA-N 0 1 445.610 3.672 3 0 IHAFMN CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CSc2nc3ccc(C)cc3[nH]2)c1 ZINC000013135945 562985112 /nfs/dbraw/zinc/98/51/12/562985112.db2.gz HFCJCGDUZSJYBH-UHFFFAOYSA-N 0 1 446.598 3.941 3 0 IHAFMN Cc1noc(NS(=O)(=O)c2ccsc2[C@H](O)Cc2ccc3c(c2)OCO3)c1Cl ZINC000013815679 563009243 /nfs/dbraw/zinc/00/92/43/563009243.db2.gz GGJUDPCTFYBUCN-LLVKDONJSA-N 0 1 442.902 3.504 1 0 IHAFMN COc1cc(=O)n2c(c1C(=O)N[C@H](C)c1ccco1)CCN(Cc1cc(C)ccc1C)CC2 ZINC000020599531 563025120 /nfs/dbraw/zinc/02/51/20/563025120.db2.gz SLUMALSVQNZOKD-LJQANCHMSA-N 0 1 449.551 3.616 1 0 IHAFMN CC(C)n1nc(C(=O)NCCN2CCC(NC(=O)Nc3ccccc3)CC2)c2ccccc21 ZINC000026146187 563028950 /nfs/dbraw/zinc/02/89/50/563028950.db2.gz IJCAHRZDTSUFAI-UHFFFAOYSA-N 0 1 448.571 3.633 1 0 IHAFMN O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN([C@@H]2SNc3ccccc32)CC1 ZINC000027193540 563040404 /nfs/dbraw/zinc/04/04/04/563040404.db2.gz ONENSZCCSWSBCA-HSZRJFAPSA-N 0 1 442.629 3.866 1 0 IHAFMN CCCCCOc1cccc(C=CC(=O)Nc2cccc3c2O[C@@H](c2nn[nH]n2)CO3)c1 ZINC000028005835 563049466 /nfs/dbraw/zinc/04/94/66/563049466.db2.gz FLVULROWBMBEMN-YVNCXZRQSA-N 0 1 435.484 3.933 1 0 IHAFMN COC(=O)C1=C(O)CC[C@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000028522047 563056032 /nfs/dbraw/zinc/05/60/32/563056032.db2.gz DRCHMALUAJMADT-YWZLYKJASA-N 0 1 442.867 3.830 1 0 IHAFMN O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(Cl)cnc1NCC1CC1 ZINC000028523919 563056379 /nfs/dbraw/zinc/05/63/79/563056379.db2.gz UGKUJFAPSZYHAK-UHFFFAOYSA-N 0 1 442.947 3.680 1 0 IHAFMN CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1cccc(N2CCOCC2)c1 ZINC000028966086 563070974 /nfs/dbraw/zinc/07/09/74/563070974.db2.gz XVYXXIWUFQSTPU-UHFFFAOYSA-N 0 1 443.887 3.660 1 0 IHAFMN C[C@H](c1nc(-c2ccc(NS(C)(=O)=O)cc2Cl)no1)[C@H](N)C(F)=C1CCCC1 ZINC000029126085 563074583 /nfs/dbraw/zinc/07/45/83/563074583.db2.gz ZSKIIFIEKWHPCC-QFYYESIMSA-N 0 1 428.917 3.990 1 0 IHAFMN C[C@H]1C[N@@H+](CCC(=O)N[C@@H](CCc2ccccc2)C(=O)[O-])CC[C@@]1(C)c1cccc(O)c1 ZINC000029126512 563074689 /nfs/dbraw/zinc/07/46/89/563074689.db2.gz YJYUIXQWAGWQFA-FPDDQMOCSA-N 0 1 438.568 3.584 1 0 IHAFMN COc1ccc(CCNC(=O)Nc2nc([C@H](N)Cc3ccccc3)cs2)cc1OC ZINC000061927020 563150126 /nfs/dbraw/zinc/15/01/26/563150126.db2.gz CCBWHEHUDBRFKO-QGZVFWFLSA-N 0 1 426.542 3.767 3 0 IHAFMN C=CC(=O)Nc1ccc(N(C)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)cc1 ZINC000061959332 563151992 /nfs/dbraw/zinc/15/19/92/563151992.db2.gz KXUMQIXBDPODJD-UHFFFAOYSA-N 0 1 443.555 3.864 3 0 IHAFMN Nc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000064513380 563154260 /nfs/dbraw/zinc/15/42/60/563154260.db2.gz IAURCSKXNCKZCP-UHFFFAOYSA-N 0 1 448.533 3.927 1 0 IHAFMN CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1coc2cc3occc3cc2c1=O ZINC000071342011 563162631 /nfs/dbraw/zinc/16/26/31/563162631.db2.gz NDZPSQQHVYIEHV-OAQYLSRUSA-N 0 1 430.416 3.868 1 0 IHAFMN O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(c2nc3ccc(Cl)cc3[nH]2)CC1 ZINC000004103313 562941977 /nfs/dbraw/zinc/94/19/77/562941977.db2.gz PTAVAGHPTJSPBH-UHFFFAOYSA-N 0 1 433.917 3.556 3 0 IHAFMN COc1cc(CNCc2cc3ccc(F)cc3nc2N2CCOCC2)cc(OC)c1OC ZINC000012079258 562980724 /nfs/dbraw/zinc/98/07/24/562980724.db2.gz FCIDSXOFYASULG-UHFFFAOYSA-N 0 1 441.503 3.526 1 0 IHAFMN CCc1cc(Nc2cc(=O)n(CCCCCCCCN3CCOCC3)c(=O)[nH]2)ccc1C ZINC000013674977 563000384 /nfs/dbraw/zinc/00/03/84/563000384.db2.gz JXRXEQRYPRBWCO-UHFFFAOYSA-N 0 1 442.604 3.824 1 0 IHAFMN COC(=O)C1=C(O)CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000028522053 563056023 /nfs/dbraw/zinc/05/60/23/563056023.db2.gz DRCHMALUAJMADT-MGPUTAFESA-N 0 1 442.867 3.830 1 0 IHAFMN CSc1sc(C(=N)N)cc1S(=O)(=O)c1ccc2c(c1)ncn2Cc1ccccc1 ZINC000036330288 563092877 /nfs/dbraw/zinc/09/28/77/563092877.db2.gz ZEZFPCHSCVGNME-UHFFFAOYSA-N 0 1 442.591 3.985 1 0 IHAFMN CC(C)Cc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1 ZINC000036349103 563093128 /nfs/dbraw/zinc/09/31/28/563093128.db2.gz NRBARWDAWHLLSP-UHFFFAOYSA-N 0 1 425.558 3.522 1 0 IHAFMN CN(CCC[N@@H+](C)CCCCC(=O)[O-])CC(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000040412931 563101971 /nfs/dbraw/zinc/10/19/71/563101971.db2.gz BJGDJZUAZOSFJQ-UHFFFAOYSA-N 0 1 427.545 3.926 1 0 IHAFMN CCCC1=NC(=O)N[C@H](c2cccc(C)c2)C1C(=O)OCc1ccc(C(=O)N(C)C)cc1 ZINC000040466865 563103943 /nfs/dbraw/zinc/10/39/43/563103943.db2.gz XNXJFHYOLZWECI-JOCHJYFZSA-N 0 1 435.524 3.848 1 0 IHAFMN CCN1CCN(c2cc3[nH]c(SC(C)(C)CCNC(=O)OC)nc3cc2Cl)CC1 ZINC000040877501 563109452 /nfs/dbraw/zinc/10/94/52/563109452.db2.gz KSCWTTCOLGDTCV-UHFFFAOYSA-N 0 1 440.013 3.975 1 0 IHAFMN CCN(CC)C(=O)c1c2nccn2c2ncccc2c1N1CCN(Cc2ccccc2)CC1 ZINC000045255252 563127259 /nfs/dbraw/zinc/12/72/59/563127259.db2.gz KGMCRUXMYDSNDK-UHFFFAOYSA-N 0 1 442.567 3.687 1 0 IHAFMN CCO[C@@H](Cc1ccc(OCC[N@@H+]2CC=C(c3cccc(OC)c3)CC2)cc1)C(=O)[O-] ZINC000045497719 563134641 /nfs/dbraw/zinc/13/46/41/563134641.db2.gz JRLWFORAFTYECE-DEOSSOPVSA-N 0 1 425.525 3.896 1 0 IHAFMN CCOc1ccccc1O[C@@H](c1ccc(I)cc1)[C@@H]1CNCCO1 ZINC000045505956 563134798 /nfs/dbraw/zinc/13/47/98/563134798.db2.gz RVASAZVCHKJYMY-OALUTQOASA-N 0 1 439.293 3.798 1 0 in-vivo IHAFMN CCOc1ccccc1O[C@@H](c1ccc(I)cc1)[C@H]1CNCCO1 ZINC000045505875 563134805 /nfs/dbraw/zinc/13/48/05/563134805.db2.gz RVASAZVCHKJYMY-MOPGFXCFSA-N 0 1 439.293 3.798 1 0 IHAFMN Cc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C ZINC000066077086 563157694 /nfs/dbraw/zinc/15/76/94/563157694.db2.gz DDFSQXFBHZHGHD-UHFFFAOYSA-N 0 1 443.555 3.638 1 0 IHAFMN CN1CCN(c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3NC(=O)C4)cc2)CC1 ZINC000082156668 563173694 /nfs/dbraw/zinc/17/36/94/563173694.db2.gz LIXHSYCKAGJUFP-UHFFFAOYSA-N 0 1 434.931 3.787 1 0 IHAFMN COc1ccccc1N1CCN(CCCNC(=O)c2cc(Cl)c(N)c(Cl)c2)CC1 ZINC000001639505 562923492 /nfs/dbraw/zinc/92/34/92/562923492.db2.gz UCGWLRAHZIJPNH-UHFFFAOYSA-N 0 1 437.371 3.526 1 0 IHAFMN CCOC(=O)C1C(COc2ccccc2)=NC(=O)N[C@@H]1c1ccc(Br)cc1 ZINC000013125913 562984948 /nfs/dbraw/zinc/98/49/48/562984948.db2.gz IWJAWQYNUMDGAF-GOSISDBHSA-N 0 1 431.286 3.699 3 0 IHAFMN COc1cc(NC(=O)C(C)C)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1 ZINC000013756895 563004575 /nfs/dbraw/zinc/00/45/75/563004575.db2.gz KOGDZZNXDVXRTP-KRWDZBQOSA-N 0 1 429.948 3.947 1 0 IHAFMN O=C(Nc1cccc(-n2cnnn2)c1)[C@H]1CCCN(Cc2cccc(C(F)(F)F)c2)C1 ZINC000015080585 563017580 /nfs/dbraw/zinc/01/75/80/563017580.db2.gz FYILZDVLNOHWES-INIZCTEOSA-N 0 1 430.434 3.532 3 0 IHAFMN CSc1ccccc1OCc1cc(C(=O)N2CCc3nc[nH]c3[C@H]2c2ccccn2)no1 ZINC000015936394 563018819 /nfs/dbraw/zinc/01/88/19/563018819.db2.gz FTGRZNWDFLUOKD-JOCHJYFZSA-N 0 1 447.520 3.882 3 0 IHAFMN COC(=O)/C=C1\CCN(C[C@H]2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1 ZINC000027557839 563043947 /nfs/dbraw/zinc/04/39/47/563043947.db2.gz XVAYHCVKNSKOJY-NWNNTGRJSA-N 0 1 425.356 3.722 1 0 IHAFMN COC(=O)C1=C(O)CC[C@@](c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000028522050 563056038 /nfs/dbraw/zinc/05/60/38/563056038.db2.gz DRCHMALUAJMADT-FOIQADDNSA-N 0 1 442.867 3.830 1 0 IHAFMN COc1ccccc1NC(=O)NC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C)CC1 ZINC000028523651 563056267 /nfs/dbraw/zinc/05/62/67/563056267.db2.gz ZEKFQPATDFGTGI-IBGZPJMESA-N 0 1 436.478 3.824 1 0 IHAFMN CCCC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2)CC1 ZINC000029337364 563078264 /nfs/dbraw/zinc/07/82/64/563078264.db2.gz URUIHHOMCWZUOL-UHFFFAOYSA-N 0 1 441.478 3.889 1 0 IHAFMN CCN1c2cccc(CCN3CCN(c4cccc5nc(C)ccc54)CC3)c2OCC1=O ZINC000040406535 563101357 /nfs/dbraw/zinc/10/13/57/563101357.db2.gz XWFYCUBZTUUOJK-UHFFFAOYSA-N 0 1 430.552 3.653 1 0 IHAFMN CCO[C@@H](Cc1ccc(OCC[N@@H+]2CC=C(c3ccc(OC)cc3)CC2)cc1)C(=O)[O-] ZINC000040422939 563102485 /nfs/dbraw/zinc/10/24/85/563102485.db2.gz ZEQYJIZWUVJHMZ-DEOSSOPVSA-N 0 1 425.525 3.896 1 0 IHAFMN O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(c2cnc[nH]2)CC1 ZINC000045497731 563134599 /nfs/dbraw/zinc/13/45/99/563134599.db2.gz BUGHSNCZMAOYPW-UHFFFAOYSA-N 0 1 431.945 3.786 1 0 IHAFMN CN1CCN(Cc2c3c(nc4cc(Cl)ccc42)-c2cc4ccccc4c(=O)n2C3)CC1 ZINC000058651188 563145980 /nfs/dbraw/zinc/14/59/80/563145980.db2.gz PGZUCVXWIXOYTC-UHFFFAOYSA-N 0 1 430.939 3.979 1 0 IHAFMN Cc1cccc(N2CCN(CCCCOc3ccc4c(n3)NC(=O)CC4)CC2)c1Cl ZINC000071318302 563162070 /nfs/dbraw/zinc/16/20/70/563162070.db2.gz INPZJTQIZICEOJ-UHFFFAOYSA-N 0 1 428.964 3.909 1 0 IHAFMN COc1ccccc1N1CCN(CCCCN2C(=O)CC(C)(c3ccccc3)CC2=O)CC1 ZINC000072173407 563165230 /nfs/dbraw/zinc/16/52/30/563165230.db2.gz KBIGYGRLFLGJAZ-UHFFFAOYSA-N 0 1 449.595 3.704 1 0 IHAFMN COc1ccccc1N1CCN(CCCC(=O)N[C@@H]2CCCc3cccc(OC)c32)CC1 ZINC000013586523 562995294 /nfs/dbraw/zinc/99/52/94/562995294.db2.gz JFMANZSFYXURGX-OAQYLSRUSA-N 0 1 437.584 3.800 1 0 IHAFMN CN(CCOc1cn(-c2ccc(F)cc2)c2cc(Cl)ccc12)CCN1CCNC1=O ZINC000013758617 563004711 /nfs/dbraw/zinc/00/47/11/563004711.db2.gz DWVWCCIVOJGTTI-UHFFFAOYSA-N 0 1 430.911 3.759 1 0 IHAFMN O=S(=O)(c1ccc(N2CCCCC2)cc1)N(CCc1ccccc1F)Cc1cnc[nH]1 ZINC000026662049 563034964 /nfs/dbraw/zinc/03/49/64/563034964.db2.gz NDCLONDFODEGGB-UHFFFAOYSA-N 0 1 442.560 3.973 1 0 IHAFMN Cc1nc2c(ccc3c2CCN(CCCSc2nnc(-c4ocnc4C)n2C)CC3)o1 ZINC000029127324 563074939 /nfs/dbraw/zinc/07/49/39/563074939.db2.gz AHTVKTAOAOXKMG-UHFFFAOYSA-N 0 1 438.557 3.811 1 0 IHAFMN Cc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1[N-]S(=O)(=O)c1ccc(Br)cc1 ZINC000035998053 563090691 /nfs/dbraw/zinc/09/06/91/563090691.db2.gz NRPRDBQSPPCJFD-GASCZTMLSA-N 0 1 438.391 3.745 1 0 IHAFMN CCOC(=O)C(Sc1nc(-c2ccncc2)c(-c2ccc(F)cc2)[nH]1)C(=O)OCC ZINC000038654897 563098056 /nfs/dbraw/zinc/09/80/56/563098056.db2.gz UQBINMGQFGILLH-UHFFFAOYSA-N 0 1 429.473 3.865 1 0 IHAFMN CCOc1ncccc1CN1CC[C@H](N2CCc3cc(NC(=O)c4ccco4)ccc32)C1 ZINC000045334750 563131177 /nfs/dbraw/zinc/13/11/77/563131177.db2.gz KEUICHJCCLNBKT-NRFANRHFSA-N 0 1 432.524 3.963 1 0 IHAFMN COc1cccc(-c2cnc3c(NC=O)cc(-c4ccc(N5CCN(C)CC5)cc4)cn23)c1 ZINC000061907665 563148825 /nfs/dbraw/zinc/14/88/25/563148825.db2.gz FSAWBYHXWPKNFM-UHFFFAOYSA-N 0 1 441.535 3.997 3 0 IHAFMN O=C([N-]c1ccn(CCC[NH2+]Cc2ccc3[nH]ccc3c2)c(=O)n1)OCc1ccccc1 ZINC000061936085 563150881 /nfs/dbraw/zinc/15/08/81/563150881.db2.gz BJWDPMIOVFRGKS-UHFFFAOYSA-N 0 1 431.496 3.653 3 0 IHAFMN O=C1NCc2ccc(OCCCN3CCN(c4cccc5cccc(F)c54)CC3)c(F)c21 ZINC000064513562 563154199 /nfs/dbraw/zinc/15/41/99/563154199.db2.gz VNARQPRRKFLRCA-UHFFFAOYSA-N 0 1 437.490 3.953 1 0 IHAFMN COc1ccc(-c2nc3c(cccc3C(=O)N=c3[nH]c4ccccc4[nH]3)[nH]2)c(OC)c1OC ZINC000071329839 563162357 /nfs/dbraw/zinc/16/23/57/563162357.db2.gz VGRDCVDVSHXKQM-UHFFFAOYSA-N 0 1 443.463 3.806 1 0 IHAFMN COc1ccc(-c2nc3cccc(C(=O)Nc4nc5ccccc5[nH]4)c3[nH]2)c(OC)c1OC ZINC000071329839 563162358 /nfs/dbraw/zinc/16/23/58/563162358.db2.gz VGRDCVDVSHXKQM-UHFFFAOYSA-N 0 1 443.463 3.806 1 0 IHAFMN CC(C)c1cc(CNCCN2CCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)on1 ZINC000073258598 563171524 /nfs/dbraw/zinc/17/15/24/563171524.db2.gz RYXZIJAIELRSGS-UHFFFAOYSA-N 0 1 425.360 3.652 1 0 IHAFMN C[C@@H](N[C@@H](Cc1ccccc1)C(=O)Nc1cc(-c2ccncc2)c[nH]c1=O)c1ccccn1 ZINC000095556410 563181511 /nfs/dbraw/zinc/18/15/11/563181511.db2.gz VEVPAKZDMBBUDM-JPYJTQIMSA-N 0 1 439.519 3.733 1 0 IHAFMN CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H]1CC(C)(C)Cc2oc(CC(C)(C)C)nc21 ZINC000095578393 563186794 /nfs/dbraw/zinc/18/67/94/563186794.db2.gz DYIGGBRCCOVEFU-PWRODBHTSA-N 0 1 441.616 3.975 1 0 IHAFMN CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1nc(-c2ccc3nccnc3c2)c[nH]1 ZINC000096941675 563200313 /nfs/dbraw/zinc/20/03/13/563200313.db2.gz FUSXUYPWBAGWGC-NRFANRHFSA-N 0 1 448.571 3.668 1 0 IHAFMN COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@@H]1CCN(Cc2ccccc2)C1 ZINC000000600479 562918644 /nfs/dbraw/zinc/91/86/44/562918644.db2.gz CPVZPPFHQBIJNB-QGZVFWFLSA-N 0 1 427.932 3.701 1 0 IHAFMN O=C1[C@@H]2CCCC[C@@H]2C=NN1CCCCN1CCN(c2nsc3ccccc32)CC1 ZINC000003807906 562938435 /nfs/dbraw/zinc/93/84/35/562938435.db2.gz BBONTYVGVUFBBF-RTBURBONSA-N 0 1 425.602 3.833 1 0 IHAFMN CCn1c(Cc2ccc(C(N)=[NH2+])cc2)nc2cc([N-]S(=O)(=O)c3ccccc3)ccc21 ZINC000013473158 562988199 /nfs/dbraw/zinc/98/81/99/562988199.db2.gz JJFACIIELWXJCG-UHFFFAOYSA-N 0 1 433.537 3.732 1 0 IHAFMN CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)c(Cl)c1 ZINC000013686067 563001195 /nfs/dbraw/zinc/00/11/95/563001195.db2.gz PBINSYAGPJRURP-UHFFFAOYSA-N 0 1 431.949 3.539 1 0 IHAFMN O=C(NCCCCN1CCN(c2nsc3ccccc32)CC1)c1cccc2c1NCCC2 ZINC000013760429 563004891 /nfs/dbraw/zinc/00/48/91/563004891.db2.gz RPBVWEILTAVEHF-UHFFFAOYSA-N 0 1 449.624 3.987 1 0 IHAFMN Cc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)n1 ZINC000013835843 563012263 /nfs/dbraw/zinc/01/22/63/563012263.db2.gz HRBJAGYSTCJZLI-NLFFAJNJSA-N 0 1 443.538 3.794 1 0 IHAFMN O=C1NCCN1CCCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026376657 563031174 /nfs/dbraw/zinc/03/11/74/563031174.db2.gz UIKUTSSOIQGDCL-LADGPHEKSA-N 0 1 440.538 3.779 1 0 IHAFMN CC[C@H](C)Sc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCCCN23)cc1 ZINC000036382415 563093931 /nfs/dbraw/zinc/09/39/31/563093931.db2.gz WLVBJZNQSRUVTQ-QPQNEZIQSA-N 0 1 444.597 3.651 3 0 IHAFMN COc1cccc(C[N@H+](C)CCCn2ccc([N-]C(=O)OCc3ccccc3)nc2=O)c1 ZINC000061936075 563150911 /nfs/dbraw/zinc/15/09/11/563150911.db2.gz MVQRPAXNRDIPIS-UHFFFAOYSA-N 0 1 436.512 3.523 3 0 IHAFMN COc1cccc(C[N@@H+](C)CCCn2ccc([N-]C(=O)OCc3ccccc3)nc2=O)c1 ZINC000061936075 563150912 /nfs/dbraw/zinc/15/09/12/563150912.db2.gz MVQRPAXNRDIPIS-UHFFFAOYSA-N 0 1 436.512 3.523 3 0 IHAFMN O=C(CCCn1c(=O)c2ccccc2[nH]c1=S)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000064700437 563156658 /nfs/dbraw/zinc/15/66/58/563156658.db2.gz WYBAGSQUNXRHHB-UHFFFAOYSA-N 0 1 442.972 3.841 1 0 IHAFMN Cc1ncc(-c2ccccc2CCNC(=O)c2ccc(CNCCC(F)(F)F)nc2)cn1 ZINC000095560088 563182116 /nfs/dbraw/zinc/18/21/16/563182116.db2.gz VLDFXEZOZNXAOY-UHFFFAOYSA-N 0 1 443.473 3.862 1 0 IHAFMN COc1ccc(CNc2cccn3nc(Nc4ccc(N5CCN(C)CC5)cc4)nc23)cc1 ZINC000096169891 563195457 /nfs/dbraw/zinc/19/54/57/563195457.db2.gz UXVQXUTVJBZQLM-UHFFFAOYSA-N 0 1 443.555 3.845 1 0 IHAFMN N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1 ZINC000003818897 562938711 /nfs/dbraw/zinc/93/87/11/562938711.db2.gz VADQRJNCGGKONM-OAQYLSRUSA-N 0 1 429.996 3.691 1 0 IHAFMN C[C@H]1c2c3cc(C(F)(F)F)ccc3[nH]c2C[C@H]2CCN(CCN3CCOCC3=O)C[C@H]12 ZINC000003989935 562940470 /nfs/dbraw/zinc/94/04/70/562940470.db2.gz YFWHVNXTRQFUSK-IIDMSEBBSA-N 0 1 435.490 3.643 1 0 IHAFMN CCCOc1ccc(-c2nnc(-c3ccccc3)[nH]2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1 ZINC000012360860 562981780 /nfs/dbraw/zinc/98/17/80/562981780.db2.gz RCAFDWRZBCCVMU-UHFFFAOYSA-N 0 1 441.495 3.873 1 0 IHAFMN CCCOc1ccc(-c2nc(-c3ccccc3)n[nH]2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1 ZINC000012360860 562981782 /nfs/dbraw/zinc/98/17/82/562981782.db2.gz RCAFDWRZBCCVMU-UHFFFAOYSA-N 0 1 441.495 3.873 1 0 IHAFMN O=C(c1ccccc1)c1ccccc1OC[C@H](O)CN1CCC(O)(c2ccccc2)CC1 ZINC000013529196 562991925 /nfs/dbraw/zinc/99/19/25/562991925.db2.gz KNWQIFLHCZAXAN-HSZRJFAPSA-N 0 1 431.532 3.641 1 0 IHAFMN O=C1[C@H]2CCCC[C@@H]2C=NN1CCCCN1CCN(c2nsc3ccccc32)CC1 ZINC000013738141 563002758 /nfs/dbraw/zinc/00/27/58/563002758.db2.gz BBONTYVGVUFBBF-MOPGFXCFSA-N 0 1 425.602 3.833 1 0 IHAFMN CCCCc1ncc(C=C2C(=O)NC(=O)N2CCCC)n1Cc1ccc(-c2nn[nH]n2)cc1 ZINC000013743382 563003613 /nfs/dbraw/zinc/00/36/13/563003613.db2.gz SUPLNYPFGSYKOO-CPNJWEJPSA-N 0 1 448.531 3.987 1 0 IHAFMN CCCOCC[N@H+]1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)[O-])[C@H]1c1ccc(OC)cc1 ZINC000013746876 563004059 /nfs/dbraw/zinc/00/40/59/563004059.db2.gz STGROOKDGNATKS-AJSBUHFISA-N 0 1 427.497 3.692 1 0 IHAFMN O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2cccc(-n3cccn3)n2)CC1 ZINC000013797314 563007502 /nfs/dbraw/zinc/00/75/02/563007502.db2.gz WGGCKIOKOAQRNS-UHFFFAOYSA-N 0 1 445.901 3.794 1 0 IHAFMN CCCc1c(COc2ccc(C(=O)CCCc3nn[nH]n3)c(O)c2)ccc(C(C)=O)c1O ZINC000013824176 563010416 /nfs/dbraw/zinc/01/04/16/563010416.db2.gz FAOQGOGAVCYLDQ-UHFFFAOYSA-N 0 1 438.484 3.551 1 0 IHAFMN CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+][C@H](Cc2ccccc2)C2CCCCC2)ccc1O ZINC000026819743 563036828 /nfs/dbraw/zinc/03/68/28/563036828.db2.gz UCWYEMSGRCWGMV-OFNKIYASSA-N 0 1 432.586 3.578 1 0 IHAFMN O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN([C@H]2SNc3ccccc32)CC1 ZINC000027193545 563040394 /nfs/dbraw/zinc/04/03/94/563040394.db2.gz ONENSZCCSWSBCA-QHCPKHFHSA-N 0 1 442.629 3.866 1 0 IHAFMN CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN(C)CCc1ccccc1 ZINC000028331779 563052504 /nfs/dbraw/zinc/05/25/04/563052504.db2.gz FTYRQZBZISFULX-OREGWCPLSA-N 0 1 431.580 3.506 1 0 IHAFMN Cc1cccc(-c2nc(CNc3ccc(C(N)=O)cc3)[nH]c2-c2ccc3c(c2)OCO3)n1 ZINC000028656322 563061380 /nfs/dbraw/zinc/06/13/80/563061380.db2.gz RHCFFZIVATXZJH-UHFFFAOYSA-N 0 1 427.464 3.887 1 0 IHAFMN CCOc1ccccc1O[C@@H](c1cccc(I)c1)[C@@H]1CNCCO1 ZINC000028881180 563067793 /nfs/dbraw/zinc/06/77/93/563067793.db2.gz HSWOQTIYXJOYJD-OALUTQOASA-N 0 1 439.293 3.798 1 0 IHAFMN O=C([C@H]1CNCCO1)N1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 ZINC000029125341 563074230 /nfs/dbraw/zinc/07/42/30/563074230.db2.gz VFHXHWPVNXOJOY-HSZRJFAPSA-N 0 1 434.515 3.577 1 0 IHAFMN Cc1ncoc1-c1nnc(SCCCN2CCc3cc4onc(C)c4cc3CC2)n1C ZINC000029126996 563074821 /nfs/dbraw/zinc/07/48/21/563074821.db2.gz VPCYWMAVRBKXBM-UHFFFAOYSA-N 0 1 438.557 3.811 1 0 IHAFMN O=S1(=O)c2ccccc2CN1CCN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1 ZINC000029560600 563082278 /nfs/dbraw/zinc/08/22/78/563082278.db2.gz WABVGRGYPGCSGJ-UHFFFAOYSA-N 0 1 427.545 3.766 1 0 IHAFMN COc1cc([C@H]2C3=C(COC3=O)Nc3cc4c(cc32)OCO4)cc(Br)c1OC ZINC000040379781 563099631 /nfs/dbraw/zinc/09/96/31/563099631.db2.gz XQVZXTKPURRCFQ-QGZVFWFLSA-N 0 1 446.253 3.563 1 0 IHAFMN Cc1cccc(N2CCN(CCCN3C(=O)C[C@@H](c4ccccc4Cl)C3=O)CC2)c1 ZINC000042888996 563116004 /nfs/dbraw/zinc/11/60/04/563116004.db2.gz BEZUVPRKLWXQQX-NRFANRHFSA-N 0 1 425.960 3.703 1 0 IHAFMN COc1ccc(CCNC(=O)Nc2nc([C@@H](N)Cc3ccccc3)cs2)cc1OC ZINC000061927021 563150120 /nfs/dbraw/zinc/15/01/20/563150120.db2.gz CCBWHEHUDBRFKO-KRWDZBQOSA-N 0 1 426.542 3.767 3 0 IHAFMN Cc1cccc(-c2c(-c3ccncc3)nc(NC[C@@H](N)Cc3ccccc3)n(C)c2=O)c1 ZINC000063539622 563152397 /nfs/dbraw/zinc/15/23/97/563152397.db2.gz PEEMSUJXJVLHFP-QFIPXVFZSA-N 0 1 425.536 3.800 1 0 IHAFMN COc1ccc(-c2ccc(OC)c(OC)c2OC)c2c1C(=O)C[C@H]2NC(=O)C(F)(F)F ZINC000084635146 563174811 /nfs/dbraw/zinc/17/48/11/563174811.db2.gz AHSWGDYQTMNWRW-GFCCVEGCSA-N 0 1 439.386 3.694 1 0 IHAFMN CCONC(=O)c1ccc2[nH]ncc2c1Nc1ccc(I)cc1F ZINC000084739965 563179015 /nfs/dbraw/zinc/17/90/15/563179015.db2.gz BEYHNMFRDWRJGB-UHFFFAOYSA-N 0 1 440.216 3.732 1 0 IHAFMN OC[C@@H]1[C@@H](c2ccccc2)C2(CN(Cc3ccc4c(c3)OCO4)C2)N1Cc1ccccc1 ZINC000095796410 563194601 /nfs/dbraw/zinc/19/46/01/563194601.db2.gz LYMFIZYTKXXRHB-ZEQKJWHPSA-N 0 1 428.532 3.630 1 0 IHAFMN COc1ccccc1CNc1cccn2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc12 ZINC000096169887 563195427 /nfs/dbraw/zinc/19/54/27/563195427.db2.gz IVIRENTUOCBACV-UHFFFAOYSA-N 0 1 443.555 3.845 1 0 IHAFMN COc1ccccc1CNc1cccn2nc(Nc3cccc(N4CCN(C)CC4)c3)nc12 ZINC000096169888 563195493 /nfs/dbraw/zinc/19/54/93/563195493.db2.gz DHEIXKMEIJGYCU-UHFFFAOYSA-N 0 1 443.555 3.845 1 0 IHAFMN Cc1c(C(=O)NCc2ccccc2Cl)sc2nc(C)nc(N3CCN(C)CC3)c12 ZINC000002912106 132258572 /nfs/dbraw/zinc/25/85/72/132258572.db2.gz ORMXUMAMUJYHMI-UHFFFAOYSA-N 0 1 429.977 3.643 1 0 IHAFMN CSc1ccccc1OCc1cc(C(=O)N2CCc3nc[nH]c3[C@@H]2c2ccccn2)no1 ZINC000015936393 563018834 /nfs/dbraw/zinc/01/88/34/563018834.db2.gz FTGRZNWDFLUOKD-QFIPXVFZSA-N 0 1 447.520 3.882 3 0 IHAFMN COc1cc2c(cc1OCCN1CCN(C)CC1)ncnc2Nc1ccc(Cl)cc1F ZINC000022450939 563025589 /nfs/dbraw/zinc/02/55/89/563025589.db2.gz GSFNVLNOUTVLFC-UHFFFAOYSA-N 0 1 445.926 3.801 1 0 IHAFMN O=C1NCCN1CCCN1CCN([C@@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026376659 563031137 /nfs/dbraw/zinc/03/11/37/563031137.db2.gz UIKUTSSOIQGDCL-ISKFKSNPSA-N 0 1 440.538 3.779 1 0 IHAFMN Cc1cccc(-c2nc(CNc3cccc(C(N)=O)c3)[nH]c2-c2ccc3c(c2)OCO3)n1 ZINC000028656318 563061404 /nfs/dbraw/zinc/06/14/04/563061404.db2.gz KCLBSJRHQNKFOR-UHFFFAOYSA-N 0 1 427.464 3.887 1 0 IHAFMN C[C@@H](c1nc(-c2ccc(NS(C)(=O)=O)cc2Cl)no1)[C@H](N)C(F)=C1CCCC1 ZINC000029126086 563074597 /nfs/dbraw/zinc/07/45/97/563074597.db2.gz ZSKIIFIEKWHPCC-HWPZZCPQSA-N 0 1 428.917 3.990 1 0 IHAFMN COc1cccc(CC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c1 ZINC000029412783 563079931 /nfs/dbraw/zinc/07/99/31/563079931.db2.gz JLOVRXYLWREQNE-UHFFFAOYSA-N 0 1 426.903 3.933 1 0 IHAFMN C/C=C\[C@H](CC(=O)[O-])C[N@@H+]1CCC2=C(C1)[C@@H](S(=O)(=O)C(F)(F)F)c1ccccc12 ZINC000031898168 563083703 /nfs/dbraw/zinc/08/37/03/563083703.db2.gz NYLYHAJBSAZDTF-XZIMTLALSA-N 0 1 429.460 3.802 1 0 IHAFMN C/C=C\[C@H](CC(=O)[O-])C[N@H+]1CCC2=C(C1)[C@@H](S(=O)(=O)C(F)(F)F)c1ccccc12 ZINC000031898168 563083704 /nfs/dbraw/zinc/08/37/04/563083704.db2.gz NYLYHAJBSAZDTF-XZIMTLALSA-N 0 1 429.460 3.802 1 0 IHAFMN CSc1sc(C(=N)N)cc1S(=O)(=O)c1ccc2ncn(Cc3ccccc3)c2c1 ZINC000036330282 563092816 /nfs/dbraw/zinc/09/28/16/563092816.db2.gz AXJAOLAQPZNWMW-UHFFFAOYSA-N 0 1 442.591 3.985 1 0 IHAFMN O=C(NCc1ccccn1)c1c2c(c(O)c3ncccc31)C(=O)N(Cc1ccc(F)cc1)C2 ZINC000036403282 563095158 /nfs/dbraw/zinc/09/51/58/563095158.db2.gz OUVKQCAXDVOIIT-UHFFFAOYSA-N 0 1 442.450 3.561 1 0 IHAFMN CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3C3CCCC3)cc2)cc1 ZINC000038156543 563096790 /nfs/dbraw/zinc/09/67/90/563096790.db2.gz OMSRTGADBRYHOJ-UHFFFAOYSA-N 0 1 437.569 3.981 1 0 IHAFMN Cc1cc(NCCC(=O)NCc2cccc(F)c2)nc(NCCc2ccc(F)cc2)n1 ZINC000045168941 563122692 /nfs/dbraw/zinc/12/26/92/563122692.db2.gz QPWGVCUWJIOZFR-UHFFFAOYSA-N 0 1 425.483 3.836 1 0 IHAFMN CCOc1ncccc1CN1CC[C@@H](N2CCc3cc(NC(=O)c4ccco4)ccc32)C1 ZINC000045334752 563131205 /nfs/dbraw/zinc/13/12/05/563131205.db2.gz KEUICHJCCLNBKT-OAQYLSRUSA-N 0 1 432.524 3.963 1 0 IHAFMN CCOC(=O)c1c2cc(CN3CCCC3)ccc2n(C)c1CS(=O)(=O)c1ccccc1 ZINC000058541835 563144329 /nfs/dbraw/zinc/14/43/29/563144329.db2.gz VSEHQGBIFMKWKW-UHFFFAOYSA-N 0 1 440.565 3.925 1 0 IHAFMN CCCOc1ccc(F)cc1-c1cc(C(=O)Nc2ccc(C)c(NS(C)(=O)=O)c2)[nH]n1 ZINC000061895579 563147069 /nfs/dbraw/zinc/14/70/69/563147069.db2.gz MGNQJBWLCXEIKM-UHFFFAOYSA-N 0 1 446.504 3.937 3 0 IHAFMN O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4F)CC3)nc2N1 ZINC000071316145 563161897 /nfs/dbraw/zinc/16/18/97/563161897.db2.gz NLAPYFUIFIHYFO-UHFFFAOYSA-N 0 1 432.927 3.740 1 0 IHAFMN CNc1cccc(CCOc2ccc(C[C@H](NC(=O)[C@H]3CCCC[C@@H]3C)C(=O)[O-])cc2)[nH+]1 ZINC000084758879 563179747 /nfs/dbraw/zinc/17/97/47/563179747.db2.gz CDROWTZQLMBXDQ-HSQYWUDLSA-N 0 1 439.556 3.683 1 0 IHAFMN CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC(C)(C)Cc2oc(CC(C)(C)C)nc21 ZINC000095578394 563186798 /nfs/dbraw/zinc/18/67/98/563186798.db2.gz DYIGGBRCCOVEFU-PCCBWWKXSA-N 0 1 441.616 3.975 1 0 IHAFMN COC(=O)c1csc(N2[NH2+]C3=C(C[C@H](c4ccccc4)CC3)[C@@]2([O-])C(F)(F)F)n1 ZINC000016957529 557475960 /nfs/dbraw/zinc/47/59/60/557475960.db2.gz CRGDPZWFEPSJKV-SNUQEOBHSA-N 0 1 425.432 3.941 2 0 IHAFMN CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)c1nc2c(cccc2OCCN(C)C)o1 ZINC000013438216 562986058 /nfs/dbraw/zinc/98/60/58/562986058.db2.gz QDPMTBSTILDSII-FQEVSTJZSA-N 0 1 439.512 3.902 1 0 IHAFMN COc1cnc(C[S@@](=O)c2nc3ccc(OC(F)(F)C(F)F)cc3[nH]2)c(C)c1OC ZINC000013452051 562987453 /nfs/dbraw/zinc/98/74/53/562987453.db2.gz XARXMWDEYLBKMF-PMERELPUSA-N 0 1 447.410 3.828 1 0 IHAFMN CCO[C@]12CCN3C[C@@H](CC)[C@@H](/C(=C\OC)C(=O)OC)C[C@H]3C1=Nc1cccc(OC)c12 ZINC000013473313 562988209 /nfs/dbraw/zinc/98/82/09/562988209.db2.gz UQWFNASFCNKRMN-XOAZWBNGSA-N 0 1 442.556 3.837 1 0 IHAFMN COc1ccccc1N1CCN(CCCC(=O)N[C@H]2CCCc3c(OC)cccc32)CC1 ZINC000013586505 562995310 /nfs/dbraw/zinc/99/53/10/562995310.db2.gz LRBVYKFKCTTYEH-QFIPXVFZSA-N 0 1 437.584 3.800 1 0 IHAFMN O=C(OCc1ccc(CN2CCC(O)CC2)o1)[C@](O)(c1ccccc1)C1CCCCC1 ZINC000013602065 562996926 /nfs/dbraw/zinc/99/69/26/562996926.db2.gz LRFRYNNSTCOFES-VWLOTQADSA-N 0 1 427.541 3.748 1 0 IHAFMN O=S(=O)(Nc1ccc2[nH]cc(CCN3CCOCC3)c2c1)c1ccc2ccccc2c1 ZINC000013611763 562997948 /nfs/dbraw/zinc/99/79/48/562997948.db2.gz GQVMAJQCWHEMNR-UHFFFAOYSA-N 0 1 435.549 3.997 1 0 IHAFMN CNC(=O)c1cc2c(cncc2Oc2ccc(C=CC(=O)NCCc3cnc[nH]3)cc2)s1 ZINC000013864435 563013599 /nfs/dbraw/zinc/01/35/99/563013599.db2.gz BVCLTERVHSQEQJ-QPJJXVBHSA-N 0 1 447.520 3.543 1 0 IHAFMN C=C1N=C(C)C(C(=O)OC)[C@@H](c2cccc(I)c2)C1C(=O)OC ZINC000026256627 563030155 /nfs/dbraw/zinc/03/01/55/563030155.db2.gz NHHFVQQSMKKYSV-WSTOHFRZSA-N 0 1 427.238 3.712 1 0 IHAFMN O=C(Nc1cccc2c1O[C@H](c1nn[nH]n1)CO2)c1ccc(OCCc2ccccc2)cc1 ZINC000028008017 563049581 /nfs/dbraw/zinc/04/95/81/563049581.db2.gz KEBUCTJWAGUREK-NRFANRHFSA-N 0 1 443.463 3.586 1 0 IHAFMN Cc1ccc(Cl)c(O[C@H](C)[C@@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1 ZINC000028347590 563053122 /nfs/dbraw/zinc/05/31/22/563053122.db2.gz TXNHLEQUNFKGIN-IERDGZPVSA-N 0 1 429.948 3.757 1 0 IHAFMN COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(C)ccc1OCCF)CC2 ZINC000028656385 563061427 /nfs/dbraw/zinc/06/14/27/563061427.db2.gz QVRVXSZKCXFBTE-UHFFFAOYSA-N 0 1 444.547 3.929 1 0 IHAFMN CCOc1ccccc1O[C@@H](c1cccc(I)c1)[C@H]1CNCCO1 ZINC000028881192 563067866 /nfs/dbraw/zinc/06/78/66/563067866.db2.gz HSWOQTIYXJOYJD-MOPGFXCFSA-N 0 1 439.293 3.798 1 0 IHAFMN O=C1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2nccc3occc32)CC1 ZINC000034186866 563085742 /nfs/dbraw/zinc/08/57/42/563085742.db2.gz OJQUSDGNLXISBU-UHFFFAOYSA-N 0 1 428.558 3.738 1 0 IHAFMN CCCCc1ncc(/C=C2/C(=O)NC(=O)N2CCCC)n1Cc1ccc(C(=O)OC)cc1 ZINC000036222407 563092214 /nfs/dbraw/zinc/09/22/14/563092214.db2.gz KDVNHNAVYJGVGP-ZHZULCJRSA-N 0 1 438.528 3.753 1 0 IHAFMN CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc5nonc54)c3n2)CC1 ZINC000040379943 563099593 /nfs/dbraw/zinc/09/95/93/563099593.db2.gz AUUMVXKKOQIOSI-UHFFFAOYSA-N 0 1 443.433 3.549 1 0 IHAFMN O=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc(CCF)cc1 ZINC000066111627 563158826 /nfs/dbraw/zinc/15/88/26/563158826.db2.gz KHFMDVNAASXQQK-UHFFFAOYSA-N 0 1 445.554 3.879 1 0 IHAFMN COc1c(O)c2c(=O)cc(-c3ccccc3)oc2cc1OCCCCN1CCOCC1 ZINC000073220628 563170547 /nfs/dbraw/zinc/17/05/47/563170547.db2.gz LPDFRNKWRSVFGF-UHFFFAOYSA-N 0 1 425.481 3.665 1 0 IHAFMN COc1ccc(-c2nc3c(ncc(Br)c3NCCCNC(=O)C(C)C)[nH]2)cc1 ZINC000084618020 563174451 /nfs/dbraw/zinc/17/44/51/563174451.db2.gz VLQLXNFFVREKBK-UHFFFAOYSA-N 0 1 446.349 3.970 1 0 IHAFMN O=C(Nc1ccc(N2CCOCC2)nc1)c1nnc(Nc2cccc(-c3ccccc3)c2)o1 ZINC000084690519 563176461 /nfs/dbraw/zinc/17/64/61/563176461.db2.gz UMAVGOMCHHAWKO-UHFFFAOYSA-N 0 1 442.479 3.964 1 0 IHAFMN CS(=O)(=O)Nc1cccc2c(=O)cc(C(=O)Nc3ccccc3C(F)(F)F)[nH]c12 ZINC000095592293 563190580 /nfs/dbraw/zinc/19/05/80/563190580.db2.gz ITLMSZSOUJAONU-UHFFFAOYSA-N 0 1 425.388 3.583 1 0 IHAFMN CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1nc(-c2cnc3ccccc3n2)c[nH]1 ZINC000096941676 563200324 /nfs/dbraw/zinc/20/03/24/563200324.db2.gz UWTLUMMUFJHRHK-NRFANRHFSA-N 0 1 448.571 3.668 1 0 IHAFMN C/C=C\[C@H](CC(=O)[O-])C[N@H+]1CCC2=C(C1)[C@H](S(=O)(=O)C(F)(F)F)c1ccccc12 ZINC000005923642 562945365 /nfs/dbraw/zinc/94/53/65/562945365.db2.gz NYLYHAJBSAZDTF-REZDTGBDSA-N 0 1 429.460 3.802 1 0 IHAFMN C/C=C\[C@H](CC(=O)[O-])C[N@@H+]1CCC2=C(C1)[C@H](S(=O)(=O)C(F)(F)F)c1ccccc12 ZINC000005923642 562945363 /nfs/dbraw/zinc/94/53/63/562945363.db2.gz NYLYHAJBSAZDTF-REZDTGBDSA-N 0 1 429.460 3.802 1 0 IHAFMN COc1ccccc1N1CCN(CCCCN(C)C(=O)c2nsc3ccccc32)CC1 ZINC000013737869 563002683 /nfs/dbraw/zinc/00/26/83/563002683.db2.gz SFRDJPWNPXRKGC-UHFFFAOYSA-N 0 1 438.597 3.979 1 0 IHAFMN CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c([C@H](C)N(C)C)s1 ZINC000028827401 563066689 /nfs/dbraw/zinc/06/66/89/563066689.db2.gz JEBOHMDITPRILC-GUYCJALGSA-N 0 1 438.544 3.818 1 0 IHAFMN C[N@@H+](CCOc1ccc(-c2ccc3c(c2)OCO3)cc1C(=O)c1cccs1)CC(=O)[O-] ZINC000028958308 563070528 /nfs/dbraw/zinc/07/05/28/563070528.db2.gz ORVWECBJFICHMX-UHFFFAOYSA-N 0 1 439.489 3.770 1 0 IHAFMN CN1C[C@H](C(=O)N2CCN(c3ccccn3)CC2)C[C@@H]2c3cccc4[nH]c(Cl)c(c43)C[C@H]21 ZINC000029038615 563071822 /nfs/dbraw/zinc/07/18/22/563071822.db2.gz MCPROUXJZKHUBG-HGHGUNKESA-N 0 1 449.986 3.525 1 0 IHAFMN CCc1nc(N)nc(NC2CC2)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1 ZINC000036349128 563093139 /nfs/dbraw/zinc/09/31/39/563093139.db2.gz CQLONWSTSZOCKY-UHFFFAOYSA-N 0 1 437.569 3.878 1 0 IHAFMN NC(=O)c1cc2nc(NCc3ccccc3Cl)n(C[C@H]3CCCCC[C@H]3O)c2c(N)c1 ZINC000049032433 563135844 /nfs/dbraw/zinc/13/58/44/563135844.db2.gz AQAQDMCJHAROPH-FOIQADDNSA-N 0 1 441.963 3.924 1 0 IHAFMN CC[C@H](C)[C@H](NC(=O)N1CCC2(CN(C(C)C)[C@H]2c2ccc(F)cc2)CC1)C(=O)OC ZINC000062213049 563152072 /nfs/dbraw/zinc/15/20/72/563152072.db2.gz BVNMUWNXRBKUDC-YYWHXJBOSA-N 0 1 433.568 3.970 1 0 IHAFMN COc1ccc(-c2ccc(OC)c(OC)c2OC)c2c1C(=O)C[C@@H]2NC(=O)C(F)(F)F ZINC000084635145 563174756 /nfs/dbraw/zinc/17/47/56/563174756.db2.gz AHSWGDYQTMNWRW-LBPRGKRZSA-N 0 1 439.386 3.694 1 0 IHAFMN CCN1CCN(c2nc(C)c3cc(NC(=O)COc4ccc(Cl)cc4)ccc3n2)CC1 ZINC000084635297 563174772 /nfs/dbraw/zinc/17/47/72/563174772.db2.gz MONZDQXDCWAFKK-UHFFFAOYSA-N 0 1 439.947 3.751 1 0 IHAFMN CS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc[nH]c5c4)cc3C2)cc1 ZINC000095590620 563190069 /nfs/dbraw/zinc/19/00/69/563190069.db2.gz GKLXCDUZJABWPP-UHFFFAOYSA-N 0 1 447.516 3.668 1 0 IHAFMN COC(=O)c1csc(N2[NH2+]C3=C(C[C@H](c4ccccc4)CC3)[C@]2([O-])C(F)(F)F)n1 ZINC000035999489 522379910 /nfs/dbraw/zinc/37/99/10/522379910.db2.gz CRGDPZWFEPSJKV-VBHSOAQHSA-N 0 1 425.432 3.941 2 0 IHAFMN COc1ccc2c3c1O[C@H]1c4ncc(-c5ccccc5)cc4C[C@@]4(O)[C@@H](C2)N(C)CC[C@]314 ZINC000013559705 562993983 /nfs/dbraw/zinc/99/39/83/562993983.db2.gz SEZIWIPCUUCNMT-NVSKSXHLSA-N 0 1 426.516 3.676 1 0 IHAFMN Cc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)c1 ZINC000013779048 563006113 /nfs/dbraw/zinc/00/61/13/563006113.db2.gz HIKMLZGDNIUJMD-AZGAKELHSA-N 0 1 441.575 3.762 1 0 IHAFMN C=C1N=C(C)C(C(=O)OC)[C@@H](c2ccccc2I)C1C(=O)OC ZINC000026177035 563029581 /nfs/dbraw/zinc/02/95/81/563029581.db2.gz FMLBWRCSJVXVCA-WSTOHFRZSA-N 0 1 427.238 3.712 1 0 IHAFMN O=C1C[C@@H](c2ccccc2Cl)C2(C(=O)NC(=O)NC2=O)[C@@H](c2ccccc2Cl)C1 ZINC000018269940 563022316 /nfs/dbraw/zinc/02/23/16/563022316.db2.gz IJIHYAYVEBCUAM-GASCZTMLSA-N 0 1 431.275 3.576 1 0 IHAFMN CCCC[C@@](C)(O)[C@H]1[C@@H]2CC[N@H+]3CC[C@@]45c6c7c(O)ccc6C[C@@H]3[C@@]24C=C[C@]1(OC)[C@@H]5O7 ZINC000026163518 563029226 /nfs/dbraw/zinc/02/92/26/563029226.db2.gz YRNWQXDPCCQSGA-GQPDVBDLSA-N 0 1 437.580 3.554 1 0 IHAFMN CCCC[C@@](C)(O)[C@H]1[C@@H]2CCN3CC[C@@]45c6c7c(O)ccc6C[C@@H]3[C@@]24C=C[C@]1(OC)[C@@H]5O7 ZINC000026163518 563029228 /nfs/dbraw/zinc/02/92/28/563029228.db2.gz YRNWQXDPCCQSGA-GQPDVBDLSA-N 0 1 437.580 3.554 1 0 IHAFMN O=C1NCCN1CCCN1CCN([C@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026376661 563031161 /nfs/dbraw/zinc/03/11/61/563031161.db2.gz UIKUTSSOIQGDCL-UPVQGACJSA-N 0 1 440.538 3.779 1 0 IHAFMN CS(=O)(=O)[N-]c1cc([C@H](O)C[NH2+][C@@H](Cc2ccccc2)c2ccc(F)cc2)ccc1O ZINC000026822867 563037033 /nfs/dbraw/zinc/03/70/33/563037033.db2.gz KZONKMZNBDBPBW-NZQKXSOJSA-N 0 1 444.528 3.510 1 0 IHAFMN COc1ccc2c(c1)CCN1C[C@H]3CCCN(S(=O)(=O)Cc4ccccc4)[C@@H]3C[C@@H]21 ZINC000027769801 563047177 /nfs/dbraw/zinc/04/71/77/563047177.db2.gz OHFFNOPRBXAFDC-HUVFLSCGSA-N 0 1 426.582 3.609 1 0 IHAFMN CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2c3ccccc3oc2=O)CC1 ZINC000027896608 563048183 /nfs/dbraw/zinc/04/81/83/563048183.db2.gz UBHSKAQBFPXIDN-UHFFFAOYSA-N 0 1 437.540 3.519 1 0 IHAFMN Cc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(C2CCOCC2)n1C)CC3 ZINC000029127300 563074818 /nfs/dbraw/zinc/07/48/18/563074818.db2.gz RBZIHZIBFQXVQY-UHFFFAOYSA-N 0 1 441.601 3.742 1 0 IHAFMN CC[C@@H](C)Sc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCCCN23)cc1 ZINC000036382414 563093916 /nfs/dbraw/zinc/09/39/16/563093916.db2.gz WLVBJZNQSRUVTQ-AEZSFPNCSA-N 0 1 444.597 3.651 3 0 IHAFMN COc1ccc(Cn2cc(/C=C3\NC(=O)NC3=O)c3cc(Br)ccc32)cc1 ZINC000045391684 563134072 /nfs/dbraw/zinc/13/40/72/563134072.db2.gz UFDCPHTXWUBADS-IUXPMGMMSA-N 0 1 426.270 3.641 1 0 IHAFMN CC1=C(C(=O)N2CCC[C@H]2c2nnc[nH]2)[C@@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1 ZINC000045393066 563134125 /nfs/dbraw/zinc/13/41/25/563134125.db2.gz NDTQGULUSYBIBF-MAUKXSAKSA-N 0 1 444.326 3.961 1 0 IHAFMN CC1=C(C(=O)N2CCC[C@H]2c2nnc[nH]2)[C@H](c2ccc(Cl)c(Cl)c2)n2nccc2N1 ZINC000045393062 563134178 /nfs/dbraw/zinc/13/41/78/563134178.db2.gz NDTQGULUSYBIBF-YJBOKZPZSA-N 0 1 444.326 3.961 1 0 IHAFMN CC[C@H](C)[C@H](NC(=O)N1CCC2(CN(C(C)C)[C@@H]2c2ccc(F)cc2)CC1)C(=O)OC ZINC000058506610 563143786 /nfs/dbraw/zinc/14/37/86/563143786.db2.gz BVNMUWNXRBKUDC-DZFGPLHGSA-N 0 1 433.568 3.970 1 0 IHAFMN CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1coc2c3ccoc3ccc2c1=O ZINC000071341792 563162681 /nfs/dbraw/zinc/16/26/81/563162681.db2.gz NJYNVLKKTOBTGF-FQEVSTJZSA-N 0 1 430.416 3.868 1 0 IHAFMN COc1c(O)c2c(O)cc(-c3ccc(O)cc3)oc-2c(CCc2cccc(CCO)c2)c1=O ZINC000085633002 291368786 /nfs/dbraw/zinc/36/87/86/291368786.db2.gz DXKKPOGUCCATSA-UHFFFAOYSA-N 0 1 448.471 3.905 1 0 biogenic,in-vitro IHAFMN Nc1[nH]c2cc3c(cc2[nH+]1)N(Cc1ccc(S(=O)(=O)c2ccc([O-])cc2)cc1)CCC3 ZINC000013451081 132346869 /nfs/dbraw/zinc/34/68/69/132346869.db2.gz WDRLKIRDOFPOEI-UHFFFAOYSA-N 0 1 434.521 3.636 1 0 IHAFMN COC(=O)c1csc(N2[NH2+]C3=C(C[C@H](c4ccccc4)CC3)[C@]2([O-])C(F)(F)F)n1 ZINC000035999488 522380273 /nfs/dbraw/zinc/38/02/73/522380273.db2.gz CRGDPZWFEPSJKV-VFVRVIDISA-N 0 1 425.432 3.941 2 0 IHAFMN CN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc3c(c2)oc2ccccc23)cc1 ZINC000004375678 562943172 /nfs/dbraw/zinc/94/31/72/562943172.db2.gz DCBMPWOHVUQSQT-UHFFFAOYSA-N 0 1 430.507 3.637 3 0 aggregator IHAFMN O=C(OCc1ccc(CN2CCC(O)CC2)o1)[C@@](O)(c1ccccc1)C1CCCCC1 ZINC000013602067 562996900 /nfs/dbraw/zinc/99/69/00/562996900.db2.gz LRFRYNNSTCOFES-RUZDIDTESA-N 0 1 427.541 3.748 1 0 IHAFMN CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N5CCSCC5)C[C@]4(C)[C@H]3C(=O)C[C@]12C ZINC000013762186 563005371 /nfs/dbraw/zinc/00/53/71/563005371.db2.gz FISGUNLNLAGOOP-MNDQBHQFSA-N 0 1 433.658 3.802 1 0 IHAFMN O=C(Nc1cccc(-n2cnnn2)c1)[C@@H]1CCCN(Cc2cccc(C(F)(F)F)c2)C1 ZINC000015080582 563017577 /nfs/dbraw/zinc/01/75/77/563017577.db2.gz FYILZDVLNOHWES-MRXNPFEDSA-N 0 1 430.434 3.532 3 0 IHAFMN Cc1ccccc1C(=O)N[C@@H](C)c1nnc2n1CCN(Cc1ccnc3ccccc13)CC2 ZINC000020514409 563025005 /nfs/dbraw/zinc/02/50/05/563025005.db2.gz GGGBVGZLBBPXMD-IBGZPJMESA-N 0 1 440.551 3.684 1 0 IHAFMN COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCCN1CCN(C)CC1 ZINC000022933694 563026418 /nfs/dbraw/zinc/02/64/18/563026418.db2.gz OCOJRVKTWFTRDH-SREVYHEPSA-N 0 1 442.556 3.518 1 0 IHAFMN CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+][C@@H](Cc2ccccc2)c2ccc(F)cc2)ccc1O ZINC000026822862 563036981 /nfs/dbraw/zinc/03/69/81/563036981.db2.gz KZONKMZNBDBPBW-REWPJTCUSA-N 0 1 444.528 3.510 1 0 IHAFMN CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+][C@H](Cc2ccccc2)c2ccc(F)cc2)ccc1O ZINC000026822872 563037063 /nfs/dbraw/zinc/03/70/63/563037063.db2.gz KZONKMZNBDBPBW-OFNKIYASSA-N 0 1 444.528 3.510 1 0 IHAFMN COc1ccc(Cl)c(Nc2ncnc3cc(OCN4CCN(C)CC4)c(OC)cc32)c1 ZINC000027988950 563048863 /nfs/dbraw/zinc/04/88/63/563048863.db2.gz NYKJUWNNKIQRRC-UHFFFAOYSA-N 0 1 443.935 3.628 1 0 IHAFMN COc1ccc(NCC2CC2)c(C(=O)NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000028522520 563056083 /nfs/dbraw/zinc/05/60/83/563056083.db2.gz MHRMHXVXRNSIPN-UHFFFAOYSA-N 0 1 437.540 3.640 1 0 IHAFMN O=C([O-])c1ccc(C[NH+]2CCN(CC(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)cc1 ZINC000040935097 563112539 /nfs/dbraw/zinc/11/25/39/563112539.db2.gz YAGWGHUBZRLUNH-UHFFFAOYSA-N 0 1 445.519 3.933 1 0 IHAFMN COc1c(Cl)ccc2c1C(=O)CC1(CCN(C(=O)c3cccc4c[nH]nc43)CC1)O2 ZINC000049068028 563137437 /nfs/dbraw/zinc/13/74/37/563137437.db2.gz QCQRRMYGQYYPJB-UHFFFAOYSA-N 0 1 425.872 3.865 1 0 IHAFMN O=C(NN1CC(=O)N(Cc2cccnc2)C1=O)c1ccc(-c2cc(Cl)cc(Cl)c2)o1 ZINC000095578480 563186778 /nfs/dbraw/zinc/18/67/78/563186778.db2.gz UYNCSNDHLZYQLE-UHFFFAOYSA-N 0 1 445.262 3.758 1 0 IHAFMN CC(C)(C)c1nc(-c2cc(F)cc(NS(C)(=O)=O)c2Cl)c(-c2ccnc(N)n2)[nH]1 ZINC000096174574 563196058 /nfs/dbraw/zinc/19/60/58/563196058.db2.gz VSPVANQWTANQSS-UHFFFAOYSA-N 0 1 438.916 3.577 1 0 IHAFMN Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)c3ccc(Br)o3)cc12 ZINC000002459445 132254715 /nfs/dbraw/zinc/25/47/15/132254715.db2.gz GTUUIWAFNOBUHR-UHFFFAOYSA-N 0 1 429.318 3.903 3 0 IHAFMN CN(C)C(=O)c1nc2ccc(Cl)cn2c1CNCc1cccc(OC(F)(F)F)c1 ZINC000013636637 562998341 /nfs/dbraw/zinc/99/83/41/562998341.db2.gz ZETRPNUERLJOOJ-UHFFFAOYSA-N 0 1 426.826 3.878 3 0 IHAFMN CC(=O)Nc1cccc(N2CCN(CCCN3C(=O)CCc4c(Cl)cccc43)CC2)c1 ZINC000013803892 563008255 /nfs/dbraw/zinc/00/82/55/563008255.db2.gz BXUZSSMBXUJMTP-UHFFFAOYSA-N 0 1 440.975 3.790 1 0 IHAFMN CCCCCOC(=O)CCN1CCC(C(=O)OC)(N(C(=O)CC)c2ccccc2)CC1 ZINC000013822791 563010251 /nfs/dbraw/zinc/01/02/51/563010251.db2.gz IBDYPRYHTBLWEU-UHFFFAOYSA-N 0 1 432.561 3.561 1 0 IHAFMN COc1cc(=O)n2c(c1C(=O)N[C@@H](C)c1ccco1)CCN(Cc1cc(C)ccc1C)CC2 ZINC000020599530 563025111 /nfs/dbraw/zinc/02/51/11/563025111.db2.gz SLUMALSVQNZOKD-IBGZPJMESA-N 0 1 449.551 3.616 1 0 IHAFMN O=C1[C@@H]2CCCC[C@H]2C=NN1CCCCN1CCN(c2nsc3ccccc32)CC1 ZINC000026572457 563033438 /nfs/dbraw/zinc/03/34/38/563033438.db2.gz BBONTYVGVUFBBF-RBUKOAKNSA-N 0 1 425.602 3.833 1 0 IHAFMN NS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc4nc[nH]c4c3)n2)cc1 ZINC000028522412 563056094 /nfs/dbraw/zinc/05/60/94/563056094.db2.gz XYDXJWHVQSSPAS-UHFFFAOYSA-N 0 1 449.418 3.506 1 0 IHAFMN O=C([C@@H]1CNCCO1)N1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 ZINC000029125340 563074269 /nfs/dbraw/zinc/07/42/69/563074269.db2.gz VFHXHWPVNXOJOY-QHCPKHFHSA-N 0 1 434.515 3.577 1 0 IHAFMN O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1 ZINC000029125505 563074329 /nfs/dbraw/zinc/07/43/29/563074329.db2.gz RCWIUIQMHKIHBL-UHFFFAOYSA-N 0 1 443.396 3.645 1 0 IHAFMN CCNC(=O)N1CCN(CCCCCCNc2cc(OC)cc3c(C)ccnc23)CC1 ZINC000029564574 563082458 /nfs/dbraw/zinc/08/24/58/563082458.db2.gz JXRYOGMAEVISBI-UHFFFAOYSA-N 0 1 427.593 3.871 1 0 IHAFMN CN(CCN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1)S(=O)(=O)c1ccccc1 ZINC000029564666 563082485 /nfs/dbraw/zinc/08/24/85/563082485.db2.gz VWWJOACRVWQPPL-UHFFFAOYSA-N 0 1 429.561 3.882 1 0 IHAFMN COc1cc([C@@H]2C3=C(COC3=O)Nc3cc4c(cc32)OCO4)cc(Br)c1OC ZINC000040379782 563099583 /nfs/dbraw/zinc/09/95/83/563099583.db2.gz XQVZXTKPURRCFQ-KRWDZBQOSA-N 0 1 446.253 3.563 1 0 IHAFMN COc1ccc(-c2oc3c4c(cc(O)c3c(=O)c2OS(C)(=O)=O)OC(C)(C)CC4)cc1 ZINC000043077928 563118404 /nfs/dbraw/zinc/11/84/04/563118404.db2.gz LLMXWIOHNWRODC-UHFFFAOYSA-N 0 1 446.477 3.616 1 0 IHAFMN CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CC[N@H+](CC(=O)[O-])CC4)no2)cc1C#N ZINC000043206421 563119647 /nfs/dbraw/zinc/11/96/47/563119647.db2.gz QIWHWPKYKRUPPI-UHFFFAOYSA-N 0 1 432.480 3.548 1 0 IHAFMN CNc1cccc(CCOc2ccc(C[C@H](NC(=O)C3(C)CCCCC3)C(=O)[O-])cc2)[nH+]1 ZINC000084758882 563179756 /nfs/dbraw/zinc/17/97/56/563179756.db2.gz XOCIVSKNARLKGI-NRFANRHFSA-N 0 1 439.556 3.827 1 0 IHAFMN Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2ccccc2)c1Br ZINC000001540810 562922675 /nfs/dbraw/zinc/92/26/75/562922675.db2.gz MEXIZICSHQFANT-UHFFFAOYSA-N 0 1 442.316 3.860 1 0 IHAFMN CC[C@@H](C)c1ccc(N2CC[NH+](CCn3c([O-])nc4c5ccccc5[nH]c4c3=O)CC2)cc1 ZINC000013523140 562991443 /nfs/dbraw/zinc/99/14/43/562991443.db2.gz KLNIHTYXOOSMBC-GOSISDBHSA-N 0 1 445.567 3.919 1 0 IHAFMN O=C1[C@H]2CCCC[C@H]2C=NN1CCCCN1CCN(c2nsc3ccccc32)CC1 ZINC000013738140 563002791 /nfs/dbraw/zinc/00/27/91/563002791.db2.gz BBONTYVGVUFBBF-OALUTQOASA-N 0 1 425.602 3.833 1 0 IHAFMN Nc1cccc(Cl)c1C(=O)NCCCCN1CCN(c2nsc3ccccc32)CC1 ZINC000013747168 563004164 /nfs/dbraw/zinc/00/41/64/563004164.db2.gz OYOIWPRKYLJCKE-UHFFFAOYSA-N 0 1 444.004 3.864 1 0 IHAFMN CCCN(C)C(=O)C[N@H+]1C[C@H](c2ccc3cc[nH]c3c2)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1 ZINC000013760908 563005029 /nfs/dbraw/zinc/00/50/29/563005029.db2.gz NRUJAWOQJOGRKM-SDUSCBPUSA-N 0 1 449.551 3.886 1 0 IHAFMN C[C@@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)C[C@H](C)N1 ZINC000013795966 563007255 /nfs/dbraw/zinc/00/72/55/563007255.db2.gz FVAOOUVFQCEVRD-OKILXGFUSA-N 0 1 445.951 3.603 1 0 IHAFMN C[C@@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)C[C@@H](C)N1 ZINC000013795961 563007263 /nfs/dbraw/zinc/00/72/63/563007263.db2.gz FVAOOUVFQCEVRD-ZIAGYGMSSA-N 0 1 445.951 3.603 1 0 IHAFMN O=S(=O)(NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1Cl ZINC000029125548 563074386 /nfs/dbraw/zinc/07/43/86/563074386.db2.gz SEAGMAPOVPSARN-UHFFFAOYSA-N 0 1 443.396 3.645 1 0 IHAFMN COc1ccc2c(c1)c1oc(C(=O)Nc3nn[nH]n3)c(OC(C)C)c1n2-c1ccccc1 ZINC000029393597 563079082 /nfs/dbraw/zinc/07/90/82/563079082.db2.gz DKEAZWZWBWVRHL-UHFFFAOYSA-N 0 1 432.440 3.938 1 0 IHAFMN CCNc1nc(N)nc(CC)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1 ZINC000036349176 563093103 /nfs/dbraw/zinc/09/31/03/563093103.db2.gz HRQSTGRXKCNECA-UHFFFAOYSA-N 0 1 425.558 3.736 1 0 IHAFMN CCCC1=NC(=O)N[C@@H](c2cccc(C)c2)C1C(=O)OCc1ccc(C(=O)N(C)C)cc1 ZINC000040466864 563103986 /nfs/dbraw/zinc/10/39/86/563103986.db2.gz XNXJFHYOLZWECI-QFIPXVFZSA-N 0 1 435.524 3.848 1 0 IHAFMN Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCc4ccccc4)cc[nH]c3=O)nc21 ZINC000063539562 563152382 /nfs/dbraw/zinc/15/23/82/563152382.db2.gz QYFQPPSZJOXIML-UHFFFAOYSA-N 0 1 429.524 3.718 1 0 IHAFMN CN1CCN(Cc2cccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3NC(=O)C4)c2)CC1 ZINC000073198929 563170082 /nfs/dbraw/zinc/17/00/82/563170082.db2.gz WHFMFBKDGPWVTN-UHFFFAOYSA-N 0 1 448.958 3.783 1 0 IHAFMN CNc1cccc(CCOc2ccc(C[C@H](NC(=O)[C@@H]3CCCC[C@H]3C)C(=O)[O-])cc2)[nH+]1 ZINC000084758880 563179734 /nfs/dbraw/zinc/17/97/34/563179734.db2.gz CDROWTZQLMBXDQ-YHYVQYDKSA-N 0 1 439.556 3.683 1 0 IHAFMN CN(CCOc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12)CCN1CCNC1=O ZINC000000601169 562918581 /nfs/dbraw/zinc/91/85/81/562918581.db2.gz HGIVBBHIACENDG-UHFFFAOYSA-N 0 1 430.911 3.759 1 0 IHAFMN COC(=O)/C=C1/CCN(C[C@@H]2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1 ZINC000013449200 562987073 /nfs/dbraw/zinc/98/70/73/562987073.db2.gz XVAYHCVKNSKOJY-WBILKINKSA-N 0 1 425.356 3.722 1 0 IHAFMN COc1ccc2c(c1)[C@@H](NC(=O)CCCN1CCN(c3ccccc3OC)CC1)CCC2 ZINC000013586518 562995362 /nfs/dbraw/zinc/99/53/62/562995362.db2.gz DEWYNIPJGKJHFN-QHCPKHFHSA-N 0 1 437.584 3.800 1 0 IHAFMN Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)CCC(=O)Nc3ccc(F)cc3)cc12 ZINC000013671927 562999968 /nfs/dbraw/zinc/99/99/68/562999968.db2.gz UNLNJMQYSJYUPP-UHFFFAOYSA-N 0 1 449.530 3.792 1 0 IHAFMN Nc1ccc(Cl)cc1C(=O)NCCCCN1CCN(c2nsc3ccccc32)CC1 ZINC000013747189 563004152 /nfs/dbraw/zinc/00/41/52/563004152.db2.gz VMUPGTNVNRQALH-UHFFFAOYSA-N 0 1 444.004 3.864 1 0 IHAFMN C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@@H](N5CCOC(C)(C)C5)C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO ZINC000013762204 563005352 /nfs/dbraw/zinc/00/53/52/563005352.db2.gz GIMVRKZRJMTEEQ-MOKQGQCQSA-N 0 1 447.660 3.657 1 0 IHAFMN CSc1cccc(N2CCN(CCCON3C(=O)CC4(CCCC4)CC3=O)CC2)c1 ZINC000013820854 563010009 /nfs/dbraw/zinc/01/00/09/563010009.db2.gz DFWFWFKGVBAJEG-UHFFFAOYSA-N 0 1 431.602 3.562 1 0 IHAFMN O=C1CC2(CCCC2)CCN1OCCCN1CCN(c2nsc3ccccc32)CC1 ZINC000013820867 563010075 /nfs/dbraw/zinc/01/00/75/563010075.db2.gz AAKNNWSCDBHEJI-UHFFFAOYSA-N 0 1 428.602 3.923 1 0 IHAFMN CC(=O)N(C)c1cccc(CN2CCN(CCOc3cccc4nc(C)ccc43)CC2)c1 ZINC000022445263 563025549 /nfs/dbraw/zinc/02/55/49/563025549.db2.gz RKCZDGJKAISPBB-UHFFFAOYSA-N 0 1 432.568 3.723 1 0 IHAFMN CN(C)CCn1c2ccccc2nc(Nc2ccc(C(=O)NCc3cccs3)cc2)c1=O ZINC000028525943 563056844 /nfs/dbraw/zinc/05/68/44/563056844.db2.gz HOJDJMCNIIMTBO-UHFFFAOYSA-N 0 1 447.564 3.693 1 0 IHAFMN COc1ccc(C[N@H+]2CCc3sc(/C=C4/C(=O)N5C(C(=O)[O-])=CS[C@H]45)cc3C2)cc1 ZINC000034717632 563086887 /nfs/dbraw/zinc/08/68/87/563086887.db2.gz ZKKACLLQVNCVQU-VYBYYTRPSA-N 0 1 440.546 3.540 1 0 IHAFMN COc1ccc([N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1N1C[C@@H](C)[NH2+][C@@H](C)C1 ZINC000035827739 563090045 /nfs/dbraw/zinc/09/00/45/563090045.db2.gz MFAQTRBFQFBHDG-BETUJISGSA-N 0 1 444.384 3.989 1 0 IHAFMN O=C(CC[N-]C(=O)C(F)(F)F)N(c1ccccc1)C1CC[NH+](CCc2ccccc2)CC1 ZINC000036216363 563092156 /nfs/dbraw/zinc/09/21/56/563092156.db2.gz LBTODCUSAJWMJM-UHFFFAOYSA-N 0 1 447.501 3.795 1 0 IHAFMN O=C([O-])c1ccc2c(c1)[nH+]c(NCCN1CCOCC1)n2Cc1ccccc1C(F)(F)F ZINC000043014460 563116734 /nfs/dbraw/zinc/11/67/34/563116734.db2.gz MHBGCUBZCUWUDL-UHFFFAOYSA-N 0 1 448.445 3.546 1 0 IHAFMN C[N@H+]1CC[C@H](C2=CCc3ccc([N-]S(=O)(=O)c4c(Cl)nc5sccn54)cc32)C1 ZINC000045291164 563128886 /nfs/dbraw/zinc/12/88/86/563128886.db2.gz WWOYOTWDYWUFHF-ZDUSSCGKSA-N 0 1 434.974 3.741 1 0 IHAFMN CNC(=O)Cn1c2ccccc2n(C2CCN(Cc3ccc4ccccc4c3)CC2)c1=O ZINC000049021793 563135771 /nfs/dbraw/zinc/13/57/71/563135771.db2.gz AZOXTSAKHFHPFD-UHFFFAOYSA-N 0 1 428.536 3.539 1 0 IHAFMN CN1CCN(Cc2c3c(nc4cccc(Cl)c42)-c2cc4ccccc4c(=O)n2C3)CC1 ZINC000058568308 563144600 /nfs/dbraw/zinc/14/46/00/563144600.db2.gz MLBMFOJCDVDUOT-UHFFFAOYSA-N 0 1 430.939 3.979 1 0 IHAFMN COc1ccc(Cl)c(-c2cc(C(=O)Nc3ccc(C)c(NS(C)(=O)=O)c3)[nH]n2)c1 ZINC000061905486 563148417 /nfs/dbraw/zinc/14/84/17/563148417.db2.gz FMWGUEXCEOQUQS-UHFFFAOYSA-N 0 1 434.905 3.671 3 0 IHAFMN OC(c1cnc(N2CCC(O)(c3ccccc3)CC2)s1)(C(F)(F)F)C(F)(F)F ZINC000064539822 563155164 /nfs/dbraw/zinc/15/51/64/563155164.db2.gz BGTZDKRXIPEXDQ-UHFFFAOYSA-N 0 1 426.382 3.943 1 0 IHAFMN CC(C)c1cc(CNCCN2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)on1 ZINC000073259032 563171495 /nfs/dbraw/zinc/17/14/95/563171495.db2.gz IADUNNNFIUCSBL-UHFFFAOYSA-N 0 1 425.360 3.652 1 0 IHAFMN CNc1cccc(CCOc2ccc(C[C@H](NC(=O)[C@@H]3CCCC[C@@H]3C)C(=O)[O-])cc2)[nH+]1 ZINC000084758881 563179751 /nfs/dbraw/zinc/17/97/51/563179751.db2.gz CDROWTZQLMBXDQ-WTOYTKOKSA-N 0 1 439.556 3.683 1 0 IHAFMN O=S(=O)(NCC1CCN(CCOc2cccc(F)c2)CC1)c1cccc(Cl)c1 ZINC000095573180 563184942 /nfs/dbraw/zinc/18/49/42/563184942.db2.gz JJOQQHOWCXQERZ-UHFFFAOYSA-N 0 1 426.941 3.548 1 0 IHAFMN CN1CCN(c2cccc(Nc3nc4c(NCc5ccccc5F)cccn4n3)c2)CC1 ZINC000096169895 563195424 /nfs/dbraw/zinc/19/54/24/563195424.db2.gz HUOBWLYYEVZCHK-UHFFFAOYSA-N 0 1 431.519 3.976 1 0 IHAFMN Cc1c(C(=O)N(C)c2cc(Cl)ccc2C)sc2ncnc(N3CCN(C)CC3)c12 ZINC000021636617 525560487 /nfs/dbraw/zinc/56/04/87/525560487.db2.gz RLXMEQYDHAFIKG-UHFFFAOYSA-N 0 1 429.977 3.990 1 0 IHAFMN COc1ccccc1N1CCN(CCCCNC(=O)C23CC4CC(CC(C4)C2)C3)CC1 ZINC000005319617 562943908 /nfs/dbraw/zinc/94/39/08/562943908.db2.gz PRZPXKIXNNNNCD-UHFFFAOYSA-N 0 1 425.617 3.930 1 0 IHAFMN Cc1oc(-c2ccccc2NC(=O)c2cccnc2)nc1CNC(=O)[C@H]1CCCCCN1C ZINC000011995562 562980173 /nfs/dbraw/zinc/98/01/73/562980173.db2.gz ZCPZDANLZJWIPS-JOCHJYFZSA-N 0 1 447.539 3.788 1 0 IHAFMN COc1ccccc1N1CCN(CCCCN2CCn3c(cc4ccccc43)C2=O)CC1 ZINC000012356444 562981531 /nfs/dbraw/zinc/98/15/31/562981531.db2.gz BUVJSGDYMDZIDN-UHFFFAOYSA-N 0 1 432.568 3.708 1 0 IHAFMN COc1cccc2cc(C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)oc21 ZINC000013679086 563000767 /nfs/dbraw/zinc/00/07/67/563000767.db2.gz RZJRKBKBJHIRPW-UHFFFAOYSA-N 0 1 437.540 3.782 1 0 IHAFMN COc1ccc([C@@H]2[C@@H](C(=O)[O-])[C@H](c3ccc4c(c3)OCO4)C[N@H+]2CCc2ccccn2)cc1 ZINC000013746892 563004166 /nfs/dbraw/zinc/00/41/66/563004166.db2.gz APUCFGMBXSLHQL-GVXSCFBNSA-N 0 1 446.503 3.903 1 0 IHAFMN CCCN(CCOC)c1cc(C)nc2c1NC(=O)CN2c1cc(OC)c(OC)cc1C ZINC000014975063 563016825 /nfs/dbraw/zinc/01/68/25/563016825.db2.gz USWMKGDQSNWJEC-UHFFFAOYSA-N 0 1 428.533 3.669 1 0 IHAFMN CCCCCOc1cccc(C=CC(=O)Nc2cccc3c2O[C@H](c2nn[nH]n2)CO3)c1 ZINC000028005834 563049453 /nfs/dbraw/zinc/04/94/53/563049453.db2.gz FLVULROWBMBEMN-SGWGQVFISA-N 0 1 435.484 3.933 1 0 IHAFMN CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1c(C(=O)[O-])[nH+]cn1C ZINC000029415267 563079973 /nfs/dbraw/zinc/07/99/73/563079973.db2.gz ZZEWBSUYCIRWEP-UHFFFAOYSA-N 0 1 431.500 3.772 1 0 IHAFMN COc1ccc2nc([S@@](=O)Cc3cc(N4CCCC4)c(Br)cn3)[nH]c2c1 ZINC000029570838 563083042 /nfs/dbraw/zinc/08/30/42/563083042.db2.gz HKHVGSFRFKTMRS-AREMUKBSSA-N 0 1 435.347 3.637 1 0 IHAFMN NC(=O)c1ccc(-c2nc(-c3nnc(Cc4ccc(F)cc4)o3)c(O)c3ncccc32)cc1 ZINC000040845815 563107420 /nfs/dbraw/zinc/10/74/20/563107420.db2.gz XYWTYUUYUQJEKQ-UHFFFAOYSA-N 0 1 441.422 3.881 1 0 IHAFMN CN1CCN(Cc2ccc3c(c2)c(Cl)cn3S(=O)(=O)c2ccc(F)cc2F)CC1 ZINC000043196754 563119239 /nfs/dbraw/zinc/11/92/39/563119239.db2.gz FFGRNMSRPPNLMS-UHFFFAOYSA-N 0 1 439.915 3.557 1 0 IHAFMN C[N@@H+]1CCc2cc(Cl)c([O-])cc2[C@@H](c2ccc(CN(C3CCC3)S(C)(=O)=O)cc2)C1 ZINC000045357123 563132749 /nfs/dbraw/zinc/13/27/49/563132749.db2.gz HEHKUMIGMLBRDW-OAQYLSRUSA-N 0 1 449.016 3.980 1 0 IHAFMN C[N@H+]1CCc2cc(Cl)c([O-])cc2[C@@H](c2ccc(CN(C3CCC3)S(C)(=O)=O)cc2)C1 ZINC000045357123 563132751 /nfs/dbraw/zinc/13/27/51/563132751.db2.gz HEHKUMIGMLBRDW-OAQYLSRUSA-N 0 1 449.016 3.980 1 0 IHAFMN O=C1C[C@H](c2ccccc2C(F)(F)F)C(=O)N1CCCN1CCN(c2ccccc2)CC1 ZINC000045484807 563134267 /nfs/dbraw/zinc/13/42/67/563134267.db2.gz DWHXMIQHORRZEV-HXUWFJFHSA-N 0 1 445.485 3.760 1 0 IHAFMN CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3cc(F)ccc3F)CCN4)cn2)CC1 ZINC000049807881 563140258 /nfs/dbraw/zinc/14/02/58/563140258.db2.gz UREGRBUCAHGLCG-UHFFFAOYSA-N 0 1 436.510 3.606 1 0 IHAFMN C=CC(=O)Nc1cccc(Oc2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c1 ZINC000061958573 563151821 /nfs/dbraw/zinc/15/18/21/563151821.db2.gz TXJFHJAUAOXUNX-UHFFFAOYSA-N 0 1 430.512 3.889 3 0 IHAFMN N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(=O)c1nc2ccccc2[nH]1 ZINC000064548992 563155495 /nfs/dbraw/zinc/15/54/95/563155495.db2.gz ISTZLLUQEQDPQL-URXFXBBRSA-N 0 1 438.531 3.974 1 0 IHAFMN CCCOc1cccc(CN2CC[C@]3(CNS(=O)(=O)N3c3cccc(F)c3)C[C@@H]2C)c1 ZINC000095572680 563184845 /nfs/dbraw/zinc/18/48/45/563184845.db2.gz KMPNAVMNUBHZKH-FDDCHVKYSA-N 0 1 447.576 3.692 1 0 IHAFMN COc1cccc(CNc2cccn3nc(Nc4ccc(N5CCN(C)CC5)cc4)nc23)c1 ZINC000096169890 563195438 /nfs/dbraw/zinc/19/54/38/563195438.db2.gz CBEKEXXVPGYQOI-UHFFFAOYSA-N 0 1 443.555 3.845 1 0 IHAFMN COc1cnc(C[S@@](=O)c2nc3ccc(OC(F)(F)C(F)F)cc3[nH]2)cc1OC ZINC000013452043 562987476 /nfs/dbraw/zinc/98/74/76/562987476.db2.gz GTZJAVFSFKBXLB-LJAQVGFWSA-N 0 1 433.383 3.520 1 0 IHAFMN COc1ccc([C@@H]2[C@@H](C(=O)[O-])[C@H](c3ccc4c(c3)OCO4)C[N@H+]2CCOCC(C)C)cc1 ZINC000013746880 563004131 /nfs/dbraw/zinc/00/41/31/563004131.db2.gz KJEOOPRHGXHHML-NKKJXINNSA-N 0 1 441.524 3.938 1 0 IHAFMN Cc1ccc2c(c1)N(C(=O)N1C[C@@H](C)N(C)[C@@H](C)C1)Cc1c(C(=O)OC(C)(C)C)ncn1-2 ZINC000013796022 563007352 /nfs/dbraw/zinc/00/73/52/563007352.db2.gz WMMJTOARPOFUDT-CALCHBBNSA-N 0 1 439.560 3.600 1 0 IHAFMN Cc1noc(NS(=O)(=O)c2ccsc2[C@@H](O)Cc2ccc3c(c2)OCO3)c1Cl ZINC000013815676 563009330 /nfs/dbraw/zinc/00/93/30/563009330.db2.gz GGJUDPCTFYBUCN-NSHDSACASA-N 0 1 442.902 3.504 1 0 IHAFMN COc1ccc(OC)c(CN2CCC3(C[C@@H]3C(=O)NCCc3ccccc3OC)CC2)c1 ZINC000014879764 563015148 /nfs/dbraw/zinc/01/51/48/563015148.db2.gz UWSRDVGDRDSNGW-JOCHJYFZSA-N 0 1 438.568 3.673 1 0 IHAFMN CCN1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(F)c2)CC1 ZINC000029042580 563072239 /nfs/dbraw/zinc/07/22/39/563072239.db2.gz BMPPBAASXPGLJV-UHFFFAOYSA-N 0 1 433.531 3.860 1 0 IHAFMN Cc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(-c2ocnc2C)n1C)CC3 ZINC000029126906 563074725 /nfs/dbraw/zinc/07/47/25/563074725.db2.gz OYUFXMRRZYKKDL-UHFFFAOYSA-N 0 1 438.557 3.811 1 0 IHAFMN O=C1NCc2ccc(OCCCN3CCN(c4cccc5cc(F)ccc54)CC3)c(F)c21 ZINC000064548532 563155463 /nfs/dbraw/zinc/15/54/63/563155463.db2.gz QCIZDOBRHYWEBN-UHFFFAOYSA-N 0 1 437.490 3.953 1 0 IHAFMN COc1ccccc1-c1ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3OC)nn21 ZINC000072178801 563166363 /nfs/dbraw/zinc/16/63/63/563166363.db2.gz OUCKZVRLUAQTBL-UHFFFAOYSA-N 0 1 444.539 3.909 1 0 IHAFMN CN1CCN(Cc2cccc3c2c(Cl)cn3S(=O)(=O)c2cccc(Cl)c2)CC1 ZINC000095563455 563182935 /nfs/dbraw/zinc/18/29/35/563182935.db2.gz MJYQMQCVUXOIFY-UHFFFAOYSA-N 0 1 438.380 3.933 1 0 IHAFMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)n1 ZINC000096271191 563196763 /nfs/dbraw/zinc/19/67/63/563196763.db2.gz QNAJGRGDMCTDMU-UHFFFAOYSA-N 0 1 441.557 3.676 1 0 IHAFMN