smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]1C[C@]23C[C@H]1C(=O)C[C@@H]2[C@]1(C)CC[C@@H](O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@H]1CC3 ZINC000095914044 291347969 /nfs/dbraw/zinc/34/79/69/291347969.db2.gz ITBIOEXYDKFWDZ-VXQNBHBESA-N 0 0 436.589 2.668 1 0 biogenic,in-vitro IFAFRN CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)C[C@@H](C)N4C(C)=O)CC2)cc1 ZINC000009680359 132325596 /nfs/dbraw/zinc/32/55/96/132325596.db2.gz KKTXEJHXGWOSSX-MRXNPFEDSA-N 0 0 441.553 2.698 3 0 IFAFRN CCOC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccc(Br)cc1 ZINC000000842241 555568164 /nfs/dbraw/zinc/56/81/64/555568164.db2.gz NTNFVQUAJMSDFP-YYAJDYIMSA-N 0 0 427.291 2.615 1 0 IFAFRN Cc1nc(CO)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=O)CC2 ZINC000001484179 562922144 /nfs/dbraw/zinc/92/21/44/562922144.db2.gz BGSIWQLVFAOOGV-UHFFFAOYSA-N 0 0 427.468 2.604 1 0 IFAFRN COC(=O)[C@@H]1CCC(=O)N1[C@H](c1ccc2c(c1)OCO2)c1cc(OC)c(OC)c(OC)c1 ZINC000001645060 562923600 /nfs/dbraw/zinc/92/36/00/562923600.db2.gz DKDFQLPOZLZRJO-YCRPNKLZSA-N 0 0 443.452 2.695 1 0 IFAFRN CC(C)(C)n1c(=O)n(C(=O)C(Cl)(Cl)Cl)n(C(=O)C(Cl)(Cl)Cl)c1=O ZINC000001645254 562923617 /nfs/dbraw/zinc/92/36/17/562923617.db2.gz ZRNCDPQSOKHHFI-UHFFFAOYSA-N 0 0 447.917 2.587 1 0 IFAFRN Cc1cn([C@@H]2C=C[C@H](CO[P@@]3(=O)OCc4c(Cl)cccc4O3)O2)c(=O)[nH]c1=O ZINC000003641418 562937229 /nfs/dbraw/zinc/93/72/29/562937229.db2.gz IMUOYDBGQMLQRT-WATLYEHWSA-N 0 0 426.749 2.686 1 0 IFAFRN [NH3+]CCCCCCOc1ccc(C[C@H](NS(=O)(=O)Cc2ccccc2)C(=O)[O-])cc1 ZINC000003806116 562938303 /nfs/dbraw/zinc/93/83/03/562938303.db2.gz SETDXHJOPLYSCH-NRFANRHFSA-N 0 0 434.558 2.700 1 0 IFAFRN COc1ccc(N(CC(=O)Nc2ccc(C)cn2)S(=O)(=O)c2c(C)noc2C)cc1 ZINC000004034955 562940958 /nfs/dbraw/zinc/94/09/58/562940958.db2.gz ASJOYNQMBRENIS-UHFFFAOYSA-N 0 0 430.486 2.837 3 0 IFAFRN O=C(NCCCN1CCN(c2ccccc2F)CC1)[C@H]1CCC(=O)N1C1CCCCC1 ZINC000004057255 562941347 /nfs/dbraw/zinc/94/13/47/562941347.db2.gz QISVYEFPPSJAGV-JOCHJYFZSA-N 0 0 430.568 2.778 3 0 IFAFRN CCC[C@@H](C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N ZINC000004400145 562943228 /nfs/dbraw/zinc/94/32/28/562943228.db2.gz PTXCPCLVLNOEHC-AWEZNQCLSA-N 0 0 449.602 2.756 3 0 IFAFRN COCCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccco1 ZINC000004411405 562943292 /nfs/dbraw/zinc/94/32/92/562943292.db2.gz IIMGCPITPNFTHB-FQEVSTJZSA-N 0 0 447.557 2.736 3 0 IFAFRN Cc1cccc(NS(=O)(=O)c2ccc3c(c2)OCCOCCOCCOCCO3)c1 ZINC000005729333 562944564 /nfs/dbraw/zinc/94/45/64/562944564.db2.gz WUMWYQXFXMWTPA-UHFFFAOYSA-N 0 0 437.514 2.617 1 0 IFAFRN CCOC(=O)[C@@H]1[C@@H](c2cc(OC)c(O)c(OC)c2)c2cc3c(cc2O[C@@]1(C)O)OCO3 ZINC000005809260 562944670 /nfs/dbraw/zinc/94/46/70/562944670.db2.gz YSGQHASRQDLYFR-CNNODRBYSA-N 0 0 432.425 2.550 1 0 IFAFRN COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)C[C@H]([NH3+])C(=O)[O-] ZINC000005824189 562944952 /nfs/dbraw/zinc/94/49/52/562944952.db2.gz GZOWBRSJOMESIG-YVACAVLKSA-N 0 0 431.441 2.599 1 0 IFAFRN O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CCCN1S(=O)(=O)c1cccc2cccnc21 ZINC000006577377 562947594 /nfs/dbraw/zinc/94/75/94/562947594.db2.gz YGRIAEZBSQKRPR-KRWDZBQOSA-N 0 0 439.493 2.798 3 0 IFAFRN COc1ccccc1CNC(=O)[C@H]1CCCN(S(=O)(=O)c2cccc3cccnc32)C1 ZINC000006577544 562947661 /nfs/dbraw/zinc/94/76/61/562947661.db2.gz CRRGYIAOFWLBPC-IBGZPJMESA-N 0 0 439.537 2.961 3 0 IFAFRN CO[C@H]1COC(=O)C/C=C\[C@@H](C)COC(=O)[C@@H](CCSC)NC(=O)C/C=C\[C@@H]1C ZINC000007998154 562948786 /nfs/dbraw/zinc/94/87/86/562948786.db2.gz RFULMJQZKAYMPR-ZIYZJNOVSA-N 0 0 427.563 2.504 1 0 IFAFRN Cc1ccc(S(=O)(=O)N[C@H]2COC(=O)C/C=C\[C@@H](C)COC(=O)C/C=C\[C@@H]2C)cc1 ZINC000008035541 562949009 /nfs/dbraw/zinc/94/90/09/562949009.db2.gz QJWFFIANGJIMFM-RLIRKOKJSA-N 0 0 435.542 2.907 1 0 IFAFRN CC(=O)c1cccc(S(=O)(=O)N(CCCO)Cc2cc3ccc(C)cc3[nH]c2=O)c1 ZINC000008582799 562949697 /nfs/dbraw/zinc/94/96/97/562949697.db2.gz BMIYUZHSXYFTQM-UHFFFAOYSA-N 0 0 428.510 2.612 3 0 IFAFRN Cc1cc(=O)n2nc(N3CCC(C(=O)NCCc4ccc(Cl)cc4)CC3)sc2n1 ZINC000008933756 562966150 /nfs/dbraw/zinc/96/61/50/562966150.db2.gz VCVKQOWEYNTNJF-UHFFFAOYSA-N 0 0 431.949 2.688 3 0 IFAFRN COc1ccc(CCNC(=O)CCCn2c(=O)c3cccn3c3cccnc32)c(OC)c1 ZINC000009117800 562967312 /nfs/dbraw/zinc/96/73/12/562967312.db2.gz BRNXONJGLUEJOP-UHFFFAOYSA-N 0 0 434.496 2.806 3 0 IFAFRN CN(CCc1cn[nH]c1)C(=O)C[C@@H]1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1 ZINC000011873084 562979611 /nfs/dbraw/zinc/97/96/11/562979611.db2.gz FVSLTJWPLHNWBI-HSZRJFAPSA-N 0 0 447.539 2.594 3 0 IFAFRN CC[C@H](O)CNC(=O)c1cnn(-c2ncc3c(n2)-c2ccc(OC)cc2CC3)c1C1CC1 ZINC000012130139 562980883 /nfs/dbraw/zinc/98/08/83/562980883.db2.gz JQSZBIYDLGLNCM-KRWDZBQOSA-N 0 0 433.512 2.815 1 0 IFAFRN O=C(CC[C@@H]1CCCN(C(=O)c2cc(C3CC3)n[nH]2)C1)N1CCN(c2ccccn2)CC1 ZINC000012303151 562981061 /nfs/dbraw/zinc/98/10/61/562981061.db2.gz HKVRXIQMBXMMQI-SFHVURJKSA-N 0 0 436.560 2.663 3 0 IFAFRN COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCCC1 ZINC000012479685 562982435 /nfs/dbraw/zinc/98/24/35/562982435.db2.gz HRVMBVICPIIQNE-QFBILLFUSA-N 0 0 432.542 2.859 3 0 IFAFRN CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1 ZINC000012599612 562982750 /nfs/dbraw/zinc/98/27/50/562982750.db2.gz NKGMBQZQEUREDH-GUYCJALGSA-N 0 0 429.498 2.882 3 0 IFAFRN CN(C)S(=O)(=O)N1CCC(Oc2cccc(C(=O)NCCC3=CCCCC3)c2)CC1 ZINC000012593959 562982783 /nfs/dbraw/zinc/98/27/83/562982783.db2.gz OXUJFINXLKFWHV-UHFFFAOYSA-N 0 0 435.590 2.957 3 0 IFAFRN CC(=O)n1cc([C@@H]2C=C(C(=O)N3CCOCC3)O[C@H](OCCCCO)C2)c2ccccc21 ZINC000013118605 562984576 /nfs/dbraw/zinc/98/45/76/562984576.db2.gz LWYKIPOADRWCHO-JPYJTQIMSA-N 0 0 442.512 2.663 3 0 IFAFRN CCN1c2ccc(S(=O)(=O)N3CCOCC3)cc2N(Cc2ccc(OC)cc2)[C@H]1C ZINC000013135704 562985113 /nfs/dbraw/zinc/98/51/13/562985113.db2.gz AWGJABUVSVKTLA-KRWDZBQOSA-N 0 0 431.558 2.909 3 0 IFAFRN COc1ccc(CNC(=O)N2CCN(c3ncnc4cc(OC)c(OC)cc43)CC2)cc1 ZINC000013491504 562990426 /nfs/dbraw/zinc/99/04/26/562990426.db2.gz CTAAJNCORHXQMV-UHFFFAOYSA-N 0 0 437.500 2.687 1 0 IFAFRN O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCn1cc2c2cccnc21 ZINC000013526858 562991715 /nfs/dbraw/zinc/99/17/15/562991715.db2.gz RZWOMXWGNHPLAV-UHFFFAOYSA-N 0 0 442.475 2.605 1 0 IFAFRN COc1cc(Cc2cnc(N)nc2N)ccc1OCCCCN1C(=O)c2ccccc2C1=O ZINC000013532491 562992206 /nfs/dbraw/zinc/99/22/06/562992206.db2.gz QWQJKUZKWASFCJ-UHFFFAOYSA-N 0 0 447.495 2.696 1 0 IFAFRN CCOC(=O)c1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1 ZINC000013560121 562994121 /nfs/dbraw/zinc/99/41/21/562994121.db2.gz SXINCFMIBHSDBJ-UHFFFAOYSA-N 0 0 427.545 2.695 1 0 IFAFRN COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1[C@H](O)O[C@H](c3ccoc3)C[C@@]12C ZINC000013607540 562997465 /nfs/dbraw/zinc/99/74/65/562997465.db2.gz GBFCRFCLNSWPNN-OUWZSBNWSA-N 0 0 434.485 2.792 1 0 IFAFRN Cc1cc(CN(C)[C@H]2CCCC[C@@H]2N(C)c2nc3nc(-c4ccco4)nn3c(N)n2)no1 ZINC000013612404 562997933 /nfs/dbraw/zinc/99/79/33/562997933.db2.gz WJMISHYGQPAYRU-HOTGVXAUSA-N 0 0 437.508 2.537 1 0 IFAFRN C[C@@H](Oc1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1)C(=O)Nc1ccc(F)cc1 ZINC000013678778 563000726 /nfs/dbraw/zinc/00/07/26/563000726.db2.gz MIUFQVYUQXLGKH-CYBMUJFWSA-N 0 0 436.443 2.777 1 0 IFAFRN COc1ccc(C(=O)[C@H]2[C@H]3[C@@H](C(=O)[C@@H]4OC[C@H]3O4)[C@H]3C=Cc4ccccc4N32)c(OC)c1 ZINC000013704209 563001230 /nfs/dbraw/zinc/00/12/30/563001230.db2.gz SENZXLJEQCKYHY-IJHJKAFTSA-N 0 0 433.460 2.727 1 0 IFAFRN CCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CC[NH2+]CC2)cc1)C(=O)[O-] ZINC000013738129 563002807 /nfs/dbraw/zinc/00/28/07/563002807.db2.gz LDXVYOIMEMOQSL-FQEVSTJZSA-N 0 0 426.579 2.560 1 0 IFAFRN COc1ccccc1N1CCN(CCc2ccc(C(=O)C(=O)N3CCCCC3)n2C)CC1 ZINC000013743825 563003741 /nfs/dbraw/zinc/00/37/41/563003741.db2.gz MQEMNNSHSPSDOJ-UHFFFAOYSA-N 0 0 438.572 2.594 1 0 IFAFRN C[C@H](CC(=O)N[C@@H](CC(=O)[O-])c1ccccc1)NC(=O)c1cc2cc(C(N)=[NH2+])ccc2o1 ZINC000013776143 563005866 /nfs/dbraw/zinc/00/58/66/563005866.db2.gz WUZSNWBBAUJIQE-DYVFJYSZSA-N 0 0 436.468 2.557 1 0 IFAFRN CCCC[C@H](NC(=O)c1ccc(C(N)=[NH2+])cc1)C(C)(C)C(=O)N1CCC(CC(=O)[O-])CC1 ZINC000013779862 563006198 /nfs/dbraw/zinc/00/61/98/563006198.db2.gz NLJFFXADHHBXSL-IBGZPJMESA-N 0 0 444.576 2.999 1 0 IFAFRN CC(C)C[C@H](NC(=O)c1ccc(C(N)=[NH2+])cc1)C(C)(C)C(=O)N1CCC(CC(=O)[O-])CC1 ZINC000013779864 563006211 /nfs/dbraw/zinc/00/62/11/563006211.db2.gz YIJHNENQTDBNGG-IBGZPJMESA-N 0 0 444.576 2.855 1 0 IFAFRN CCCC[C@@H](NC(=O)c1ccc(C(N)=[NH2+])cc1)C(C)(C)C(=O)N1CCC(CC(=O)[O-])CC1 ZINC000013779861 563006229 /nfs/dbraw/zinc/00/62/29/563006229.db2.gz NLJFFXADHHBXSL-LJQANCHMSA-N 0 0 444.576 2.999 1 0 IFAFRN COCCN(CCO)c1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br ZINC000013794722 563007171 /nfs/dbraw/zinc/00/71/71/563007171.db2.gz ZVNZDEPWKMSKGI-UHFFFAOYSA-N 0 0 449.353 2.850 1 0 IFAFRN COc1cccc(CS(=O)(=O)c2nnnn2-c2ccc(F)cc2Br)c1 ZINC000013815236 563009268 /nfs/dbraw/zinc/00/92/68/563009268.db2.gz DNNSITSIBKCHMK-UHFFFAOYSA-N 0 0 427.255 2.546 1 0 IFAFRN Cc1cnc(NC[C@@H](C)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]cnc2c1 ZINC000013818854 563009692 /nfs/dbraw/zinc/00/96/92/563009692.db2.gz KFINWBRPBCKOHE-MRXNPFEDSA-N 0 0 430.512 2.960 1 0 IFAFRN O=C(CN1CCN(C(=O)c2ccccc2)CC1)N1c2ccccc2C(=O)Nc2cccnc21 ZINC000013822493 563010191 /nfs/dbraw/zinc/01/01/91/563010191.db2.gz CBJZAKJGURGLPY-UHFFFAOYSA-N 0 0 441.491 2.770 1 0 IFAFRN O=c1n2nccc2c2ccccc2n1CCNC(=S)Nc1ccc(Br)cn1 ZINC000013861550 563012808 /nfs/dbraw/zinc/01/28/08/563012808.db2.gz GNOWWFBDFYHLSV-UHFFFAOYSA-N 0 0 443.330 2.793 1 0 IFAFRN CC(C)[C@H](NC(=O)Cn1c(=O)ccnc1-c1ccccc1)C(=O)c1nnc(C(C)(C)C)o1 ZINC000013862577 563013106 /nfs/dbraw/zinc/01/31/06/563013106.db2.gz OGKPWZJGSYIJSS-SFHVURJKSA-N 0 0 437.500 2.615 1 0 IFAFRN CCOC(=O)c1c2n(c3cc(N4CCN(CC(C)=O)CC4)c(F)cc3c1=O)[C@@H](C)S2 ZINC000013883925 563013667 /nfs/dbraw/zinc/01/36/67/563013667.db2.gz JGRALVUIQHMDJU-CYBMUJFWSA-N 0 0 433.505 2.653 1 0 IFAFRN COc1cc(Cn2cnc3c2nc(N)nc3Cl)c(Br)c(OC)c1OC ZINC000014974555 563016790 /nfs/dbraw/zinc/01/67/90/563016790.db2.gz PFLBIBKFAHQQGR-UHFFFAOYSA-N 0 0 428.674 2.899 1 0 IFAFRN COC(=O)C[C@H]([C@H](C(=O)OCc1ccccc1)[C@@H](C)O)N1C(=O)OC[C@@H]1c1ccccc1 ZINC000017216239 563021760 /nfs/dbraw/zinc/02/17/60/563021760.db2.gz KETIUJUPFPSRLV-KREFBHGWSA-N 0 0 441.480 2.852 1 0 IFAFRN Cc1ccc(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)c(Cl)c1 ZINC000020487510 563024956 /nfs/dbraw/zinc/02/49/56/563024956.db2.gz ITMIOWUAOJCMET-UHFFFAOYSA-N 0 0 447.742 2.695 3 0 IFAFRN COc1cc2c(cc1OC)[C@@H](COCCN1CCN(c3ccccn3)CC1)OCCC2 ZINC000026003671 563028222 /nfs/dbraw/zinc/02/82/22/563028222.db2.gz YFAZKIKYVHZFGA-HSZRJFAPSA-N 0 0 427.545 2.942 1 0 IFAFRN CO[C@@H](C)[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)OCc2ccccc2)C1 ZINC000026506845 563032967 /nfs/dbraw/zinc/03/29/67/563032967.db2.gz FFXNCMCGFGZVNQ-GXRLWRAUSA-N 0 0 445.556 2.882 1 0 IFAFRN CCOC(=O)C(C=C(O)c1cccc(OC)c1)(NC(=O)C1CCCCC1)C(=O)OCC ZINC000026657892 563034898 /nfs/dbraw/zinc/03/48/98/563034898.db2.gz LUSVZWRCIIENDX-UHFFFAOYSA-N 0 0 433.501 2.830 1 0 IFAFRN C[NH2+][C@@H](C)[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)C1 ZINC000027989525 563048943 /nfs/dbraw/zinc/04/89/43/563048943.db2.gz BXXYTJKVSWNESQ-NWDGAFQWSA-N 0 0 446.429 2.935 1 0 IFAFRN C[NH2+][C@@H](C)[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)C1 ZINC000027989537 563048982 /nfs/dbraw/zinc/04/89/82/563048982.db2.gz BXXYTJKVSWNESQ-RYUDHWBXSA-N 0 0 446.429 2.935 1 0 IFAFRN O=C(Cc1ccc[n+]([O-])c1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027993652 563048994 /nfs/dbraw/zinc/04/89/94/563048994.db2.gz FWNUTUFWZCIFLW-RUZDIDTESA-N 0 0 448.954 2.943 1 0 IFAFRN O=C(Cc1cccnc1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3ccc[n+]([O-])c32)CC1 ZINC000028001625 563049301 /nfs/dbraw/zinc/04/93/01/563049301.db2.gz LGDREVMMLDTGQX-RUZDIDTESA-N 0 0 448.954 2.943 1 0 IFAFRN CC(=O)Nc1cccc(-c2nnc(=O)n3c(Br)c(Br)[nH]c23)c1 ZINC000028022461 563050126 /nfs/dbraw/zinc/05/01/26/563050126.db2.gz MSWKBUUTMHCNPE-UHFFFAOYSA-N 0 0 427.056 2.980 1 0 IFAFRN COC(=O)[C@@H]1CCCN1C(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1 ZINC000028102953 563050631 /nfs/dbraw/zinc/05/06/31/563050631.db2.gz DKIMDRWUHPPJGD-SFTDATJTSA-N 0 0 436.508 2.541 1 0 IFAFRN CCCCn1c2ncn(S(=O)(=O)c3cc(F)ccc3C)c2c(=O)n(CCCC)c1=O ZINC000028232084 563051898 /nfs/dbraw/zinc/05/18/98/563051898.db2.gz NDHQOCJWZWFTCE-UHFFFAOYSA-N 0 0 436.509 2.644 1 0 IFAFRN O=C(c1ccco1)N1CCc2cc(S(=O)(=O)N3C[C@@H](c4cccs4)NC3=O)ccc21 ZINC000028463961 563055296 /nfs/dbraw/zinc/05/52/96/563055296.db2.gz QHXAXKSLTKRPSH-HNNXBMFYSA-N 0 0 443.506 2.999 1 0 IFAFRN CCOC(=O)N1CC[C@H]2c3c(nc(-c4cc(OC)c(OC)c(OC)c4)[nH]c3=O)S[C@H]2C1 ZINC000028524612 563056503 /nfs/dbraw/zinc/05/65/03/563056503.db2.gz DURZBFLPZLXKKW-DOMZBBRYSA-N 0 0 447.513 2.883 1 0 IFAFRN CCCCn1c2[nH]c(Cc3ccc(N)cc3N)nc2c(=O)n(Cc2ccccc2F)c1=O ZINC000028708745 563062399 /nfs/dbraw/zinc/06/23/99/563062399.db2.gz FKUYCXBARGTARC-UHFFFAOYSA-N 0 0 436.491 2.629 1 0 IFAFRN CNC(=O)CCN1C(=O)[C@H](NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21 ZINC000028818264 563064919 /nfs/dbraw/zinc/06/49/19/563064919.db2.gz OWYSKDBZVGPFCE-CQSZACIVSA-N 0 0 430.917 2.707 1 0 IFAFRN CN(C)C(=O)CN1C(=O)[C@H](NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21 ZINC000028818259 563064939 /nfs/dbraw/zinc/06/49/39/563064939.db2.gz BDFSITGJCZCMTL-CQSZACIVSA-N 0 0 430.917 2.659 1 0 IFAFRN CCCNC(=O)C1(C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)CCC1 ZINC000028822909 563065821 /nfs/dbraw/zinc/06/58/21/563065821.db2.gz WJWXNUKTBZWHEM-OAQYLSRUSA-N 0 0 432.524 2.639 1 0 IFAFRN CN(c1cc2cc(n1)CCCCCc1cccc(c1)C[C@@](C)(N)C(=O)OC2)S(C)(=O)=O ZINC000028824420 563066025 /nfs/dbraw/zinc/06/60/25/563066025.db2.gz MHQXMTAKLYGYAJ-HSZRJFAPSA-N 0 0 445.585 2.750 1 0 IFAFRN CC(C)C[C@H](NC(=O)Cc1ccc(F)cc1)C(=O)N[C@@H]1c2ccccc2C=NN(C)C1=O ZINC000028899895 563069029 /nfs/dbraw/zinc/06/90/29/563069029.db2.gz RAVLPHDSDGIBTK-RBBKRZOGSA-N 0 0 438.503 2.563 1 0 IFAFRN CC(C)Cn1c(=O)[nH]c2[nH]c(-c3cnn(Cc4cc(-c5ccccc5)on4)c3)nc2c1=O ZINC000029037365 563071606 /nfs/dbraw/zinc/07/16/06/563071606.db2.gz CSYIINADKKUNIM-UHFFFAOYSA-N 0 0 431.456 2.636 1 0 IFAFRN CCNC(=O)Nc1cc2c3c(C(=O)OCC)c(C(=O)OCC)nn3c(=O)[nH]c2cc1Cl ZINC000029059880 563073706 /nfs/dbraw/zinc/07/37/06/563073706.db2.gz IEMRKGGSKQMEDM-UHFFFAOYSA-N 0 0 449.851 2.736 1 0 IFAFRN Cc1ccc(-c2ccc(OC[C@@H](CN3C(=O)N(C)C(C)(C)C3=O)N(O)C=O)cc2)cc1 ZINC000029340242 563078471 /nfs/dbraw/zinc/07/84/71/563078471.db2.gz KLPXBGLTDZNLHF-LJQANCHMSA-N 0 0 425.485 2.930 1 0 IFAFRN COc1cc(CN2C(=O)[C@@H]3CCCN3C(=O)[C@@H]2Cc2c[nH]c3ccccc23)cc(OC)c1O ZINC000029341953 563078544 /nfs/dbraw/zinc/07/85/44/563078544.db2.gz XICIFMDYISKKOE-PMACEKPBSA-N 0 0 449.507 2.835 1 0 IFAFRN CCN(CC)c1nc(NC[C@H](O)c2ccc(O)c(CO)c2)nc2cc(OC)c(OC)cc21 ZINC000029405339 563079566 /nfs/dbraw/zinc/07/95/66/563079566.db2.gz VWPRQMWUKDVXCS-IBGZPJMESA-N 0 0 442.516 2.837 1 0 IFAFRN COC(=O)[C@@H]1C[C@@H](NC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C ZINC000036221598 563092135 /nfs/dbraw/zinc/09/21/35/563092135.db2.gz WBBOTIMHGGUERU-ASUQIVHDSA-N 0 0 431.485 2.573 1 0 IFAFRN O=C([O-])c1cccc(-c2cccc(-c3nn4c(nc(N5CC[NH2+]CC5)cc4=O)s3)c2)c1 ZINC000036381391 563093776 /nfs/dbraw/zinc/09/37/76/563093776.db2.gz LDMJJMXHILOVFO-UHFFFAOYSA-N 0 0 433.493 2.593 1 0 IFAFRN CCCSc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCCN23)cc1OC ZINC000036382330 563093893 /nfs/dbraw/zinc/09/38/93/563093893.db2.gz GPXNFDKBSZWHHU-XWQURZDVSA-N 0 0 446.569 2.881 3 0 IFAFRN COc1ccccc1-n1c(CN2CCN(C(=O)c3ccco3)CC2)nc2ccccc2c1=O ZINC000036382830 563094121 /nfs/dbraw/zinc/09/41/21/563094121.db2.gz ASPSDFULUMJNFV-UHFFFAOYSA-N 0 0 444.491 2.945 1 0 IFAFRN CCCCC(=O)Nc1ccccc1-c1nnn(CC(=O)Nc2ccc3c(c2)OCCO3)n1 ZINC000036635158 563095776 /nfs/dbraw/zinc/09/57/76/563095776.db2.gz YXJORXMITJHPMP-UHFFFAOYSA-N 0 0 436.472 2.879 1 0 IFAFRN Cn1c(=O)cc(-c2ccncc2F)nc1N1CCO[C@@H](c2ccc(NC(=O)C3CC3)cc2)C1 ZINC000038240305 563097190 /nfs/dbraw/zinc/09/71/90/563097190.db2.gz WFSMRNKVZGFMMV-OAQYLSRUSA-N 0 0 449.486 2.908 1 0 IFAFRN Nc1ccc([C@@H]2CN(c3c(F)cc4c(=O)c(C(=O)[O-])cn(C5CC5)c4c3F)C[C@H]2[NH3+])cc1 ZINC000038430797 563097790 /nfs/dbraw/zinc/09/77/90/563097790.db2.gz DHEIORAGGLVSDE-MAUKXSAKSA-N 0 0 440.450 2.826 1 0 IFAFRN [NH3+][C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H]1c1ccc(O)cc1 ZINC000038940907 563098604 /nfs/dbraw/zinc/09/86/04/563098604.db2.gz YLEJQHLTZCZLCP-MAUKXSAKSA-N 0 0 441.434 2.950 1 0 IFAFRN COc1cc(CCC(=O)NCCCCNC(=O)CCc2ccc(O)c(OC)c2)ccc1O ZINC000039559753 563099184 /nfs/dbraw/zinc/09/91/84/563099184.db2.gz OHINCKONHZEPNF-UHFFFAOYSA-N 0 0 444.528 2.693 1 0 IFAFRN Cc1ccc(CN/C=C2\C(=O)NC(=O)c3ccc(I)cc32)cc1O ZINC000040420961 563102262 /nfs/dbraw/zinc/10/22/62/563102262.db2.gz RFRCESCNSJACIA-DHDCSXOGSA-N 0 0 434.233 2.706 1 0 IFAFRN CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C ZINC000040475242 563104089 /nfs/dbraw/zinc/10/40/89/563104089.db2.gz DATLJSMQIOXVSH-GUEIPCJCSA-N 0 0 436.520 2.546 1 0 IFAFRN [NH3+][C@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H]1c1ccc(O)cc1 ZINC000040709742 563106018 /nfs/dbraw/zinc/10/60/18/563106018.db2.gz YLEJQHLTZCZLCP-YJBOKZPZSA-N 0 0 441.434 2.950 1 0 IFAFRN CCNC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C ZINC000040791278 563106807 /nfs/dbraw/zinc/10/68/07/563106807.db2.gz RZGMMSUMAGPXEO-JJKFDYOMSA-N 0 0 445.512 2.963 1 0 IFAFRN COc1cc(C[C@H]2C(=O)O[C@H](OC)[C@@H]2Cc2ccc3c(c2)OCO3)cc(OC)c1OC ZINC000040846711 563107495 /nfs/dbraw/zinc/10/74/95/563107495.db2.gz VNANGTQGDNXBKZ-LNPFQXMTSA-N 0 0 430.453 2.988 1 0 IFAFRN COc1cc2c(cc1OC)[C@H](c1ccc(Br)cc1)N(S(N)(=O)=O)CC2 ZINC000040880821 563109844 /nfs/dbraw/zinc/10/98/44/563109844.db2.gz QIEGIEMPXQIDCB-KRWDZBQOSA-N 0 0 427.320 2.617 1 0 IFAFRN Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(N)=O)[nH]c3ccc(Cl)c(F)c32)c1 ZINC000040894061 563110216 /nfs/dbraw/zinc/11/02/16/563110216.db2.gz VOIBPIUMDBLMON-UHFFFAOYSA-N 0 0 437.880 2.625 1 0 IFAFRN Cc1ccc(Cl)c(S(=O)(=O)N[C@H](CCC(=O)NCC(C)C)C(=O)NCC(C)C)c1 ZINC000040901583 563111095 /nfs/dbraw/zinc/11/10/95/563111095.db2.gz VHLKKYBXRMLBBX-QGZVFWFLSA-N 0 0 446.013 2.620 1 0 IFAFRN CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3cccc(N4CCOCC4)c3)nc1-2 ZINC000042201296 563115666 /nfs/dbraw/zinc/11/56/66/563115666.db2.gz NJEGTXWDENZTOP-UHFFFAOYSA-N 0 0 447.543 2.651 1 0 IFAFRN C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(N)=O)cc1 ZINC000043120308 563118855 /nfs/dbraw/zinc/11/88/55/563118855.db2.gz SSUVWUOZFMGYCN-GFCCVEGCSA-N 0 0 445.438 2.843 1 0 IFAFRN Nc1nc(NCc2ccc(C(F)(F)F)cc2)nc(-c2ccc(C[C@H]([NH3+])C(=O)[O-])cc2)n1 ZINC000045245746 563126552 /nfs/dbraw/zinc/12/65/52/563126552.db2.gz ZXHRBOCWRFYBLH-HNNXBMFYSA-N 0 0 432.406 2.706 1 0 IFAFRN COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)C[C@@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000045285723 563128309 /nfs/dbraw/zinc/12/83/09/563128309.db2.gz PQGSNDQPFAIROH-OAQYLSRUSA-N 0 0 447.557 2.968 1 0 IFAFRN CNC(=O)Nc1ccc(-c2nc3c(cnn3CC(F)(F)F)c(N3C[C@H]4C[C@@H]3CO4)n2)cc1 ZINC000045289231 563128673 /nfs/dbraw/zinc/12/86/73/563128673.db2.gz GBTSKWANNRXPIL-ZIAGYGMSSA-N 0 0 447.421 2.784 1 0 IFAFRN C[NH+](C)Cc1nc(=O)c2sc3ccc(-c4ccc(OC[C@@H](O)CO)cc4)cc3c2[n-]1 ZINC000045289957 563128772 /nfs/dbraw/zinc/12/87/72/563128772.db2.gz FDCZCIGFGKWALA-HNNXBMFYSA-N 0 0 425.510 2.598 1 0 IFAFRN Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NC[C@@H](O)c3ccncc3)nn2)CC1 ZINC000045335848 563131374 /nfs/dbraw/zinc/13/13/74/563131374.db2.gz DLPFHBFBUBWLBM-JOCHJYFZSA-N 0 0 445.523 2.743 1 0 IFAFRN CS(=O)(=O)NCCC(=O)N1CCc2c3cc(Cl)ccc3[nH]c2[C@H]1c1cccc(O)c1 ZINC000045336826 563131611 /nfs/dbraw/zinc/13/16/11/563131611.db2.gz FCDXJADWFQJHHH-OAQYLSRUSA-N 0 0 447.944 2.940 1 0 IFAFRN Cc1cc(C)cc(-c2nnc(CC(=O)N3CCC(n4c5cccnc5[nH]c4=O)CC3)o2)c1 ZINC000045371759 563133437 /nfs/dbraw/zinc/13/34/37/563133437.db2.gz QTWAIWABHFQGQO-UHFFFAOYSA-N 0 0 432.484 2.798 1 0 IFAFRN Nc1nc(=O)n([C@H]2CC[C@H](NS(=O)(=O)c3cccc(-c4ccccc4)c3)C2)cc1F ZINC000049033017 563135939 /nfs/dbraw/zinc/13/59/39/563135939.db2.gz ZQXQPHLWVVDDHH-IRXDYDNUSA-N 0 0 428.489 2.704 1 0 IFAFRN CCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3ccncc3)nc2C(F)(F)F)cc1 ZINC000049066968 563137248 /nfs/dbraw/zinc/13/72/48/563137248.db2.gz JNSNNDRHMRMJDW-UHFFFAOYSA-N 0 0 447.417 2.845 1 0 IFAFRN COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](N3CCN(c4ccccc4)CC3)C2)c1 ZINC000055090321 563142318 /nfs/dbraw/zinc/14/23/18/563142318.db2.gz QIBPHRGTOOXQBA-FQEVSTJZSA-N 0 0 445.585 2.679 3 0 IFAFRN COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(OC4CCCC4)cc3)NC(=O)NC1=O)C2 ZINC000058583463 563145241 /nfs/dbraw/zinc/14/52/41/563145241.db2.gz NIDIGSMSQOBKBC-DEOSSOPVSA-N 0 0 435.480 2.707 1 0 IFAFRN Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(F)c2)C1 ZINC000059545799 563146651 /nfs/dbraw/zinc/14/66/51/563146651.db2.gz VVAJTIPBZKRLDC-GDXASINISA-N 0 0 436.509 2.694 1 0 IFAFRN CCN(CC)c1ncnc2c1ncn2[C@H]1CN(Cc2ccccc2)C[C@@H](COC(C)=O)O1 ZINC000061926898 563150046 /nfs/dbraw/zinc/15/00/46/563150046.db2.gz AULMCZFLKRYLIJ-VQTJNVASSA-N 0 0 438.532 2.635 3 0 IFAFRN O[C@@H]1[C@H](O)CS[C@H]1Cn1cnc2c1nc(Cl)nc2NCc1cccc(Cl)c1 ZINC000064237839 563152487 /nfs/dbraw/zinc/15/24/87/563152487.db2.gz DWLSWPWAMDOVHC-MBNYWOFBSA-N 0 0 426.329 2.582 1 0 IFAFRN COC[C@H](c1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)N1CCOCC1 ZINC000064511769 563153991 /nfs/dbraw/zinc/15/39/91/563153991.db2.gz PLMCBNZBRRICKA-QGZVFWFLSA-N 0 0 440.533 2.648 1 0 IFAFRN COc1cccc(N2CCN(C3=C(Cl)C(=O)N(c4ccnc(Cl)c4)C3=O)CC2)c1 ZINC000064728525 563156796 /nfs/dbraw/zinc/15/67/96/563156796.db2.gz NLCXTDPWHOLASF-UHFFFAOYSA-N 0 0 433.295 2.889 1 0 IFAFRN C[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)CN(c2cc(-c3ccc4c(N)n[nH]c4c3)nc(N)n2)C1 ZINC000064746497 563156806 /nfs/dbraw/zinc/15/68/06/563156806.db2.gz YEIVLMDWYXFKHN-TZMCWYRMSA-N 0 0 438.536 2.924 1 0 in-vitro IFAFRN O=C(NC1CC1)c1ccc2c(c1)C[C@H](c1nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]1)CO2 ZINC000066077243 563157704 /nfs/dbraw/zinc/15/77/04/563157704.db2.gz VFAIQZQSSKJRCW-INIZCTEOSA-N 0 0 427.464 2.924 1 0 IFAFRN CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(=O)c1cn2cc(C(=O)c3ccccc3)nc2s1 ZINC000066102346 563158478 /nfs/dbraw/zinc/15/84/78/563158478.db2.gz WJDXEQOMEPMVIS-FCGDIQPGSA-N 0 0 428.466 2.701 1 0 IFAFRN COc1cc(C(=O)c2cn(-c3cc(OC)c(OC)c(OC)c3)nn2)cc(OC)c1OC ZINC000066259251 563160508 /nfs/dbraw/zinc/16/05/08/563160508.db2.gz GYLBSEIREZLTTD-UHFFFAOYSA-N 0 0 429.429 2.550 1 0 IFAFRN CO[P@@]1(=O)OC[C@H]2O[C@@H](n3cnc4c3nc(N)nc4NC3CCCC3)[C@](C)(F)[C@@H]2O1 ZINC000066262452 563160751 /nfs/dbraw/zinc/16/07/51/563160751.db2.gz CCRUMCNDOSUNJO-MMVPDAFWSA-N 0 0 442.388 2.559 1 0 IFAFRN CCC1(CC)CC(=O)N(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1=O ZINC000072122974 563163979 /nfs/dbraw/zinc/16/39/79/563163979.db2.gz VZHMXRONYFXVMR-UHFFFAOYSA-N 0 0 425.451 2.919 1 0 IFAFRN O=C1NCN(c2ccccc2)C12CCN([C@@H](c1nnnn1Cc1ccccc1)C1CC1)CC2 ZINC000072139572 563164323 /nfs/dbraw/zinc/16/43/23/563164323.db2.gz FBSPTKAJJVTTDD-JOCHJYFZSA-N 0 0 443.555 2.601 3 0 IFAFRN COc1ccc(-c2cc3c(=O)n(CCOCCO)c(-c4ccc(OC)cc4)cn3n2)cc1 ZINC000072173218 563165118 /nfs/dbraw/zinc/16/51/18/563165118.db2.gz OSRSQCVNLXXYIB-UHFFFAOYSA-N 0 0 435.480 2.856 1 0 IFAFRN COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)CCCF)c3F)cc12 ZINC000072182346 563167402 /nfs/dbraw/zinc/16/74/02/563167402.db2.gz HIGLLCZSJYDPOR-UHFFFAOYSA-N 0 0 443.407 2.598 1 0 IFAFRN COc1ccc([C@H]2C=C(c3ccccc3)N=C3SC(S(N)(=O)=O)=NN32)cc1OC ZINC000072183989 563167758 /nfs/dbraw/zinc/16/77/58/563167758.db2.gz ABNJJOAZSFXCDN-OAHLLOKOSA-N 0 0 430.511 2.764 1 0 IFAFRN COC(=O)C1(C(=O)OC)C[C@H]2c3c(c4ccccc4n3C)C[C@@H](C1=O)N2Cc1ccccc1 ZINC000073277158 563171684 /nfs/dbraw/zinc/17/16/84/563171684.db2.gz FKMBSMAQHJSSJI-SFTDATJTSA-N 0 0 446.503 2.952 1 0 IFAFRN CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3[nH]c(-c4ccoc4)nc32)cc1 ZINC000084653720 563174984 /nfs/dbraw/zinc/17/49/84/563174984.db2.gz VKSFGYPSXMVOKE-UHFFFAOYSA-N 0 0 425.470 2.562 1 0 IFAFRN C=CC(=O)Nc1ccc(S(=O)(=O)N[C@H]2CCN(C(=O)OCc3ccccc3)C2)cc1 ZINC000084688967 563176111 /nfs/dbraw/zinc/17/61/11/563176111.db2.gz PAVNCPWGPWLGKA-SFHVURJKSA-N 0 0 429.498 2.501 1 0 IFAFRN O=C(c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F)N1CCN(c2ccccn2)CC1 ZINC000084689761 563176203 /nfs/dbraw/zinc/17/62/03/563176203.db2.gz ZPDQGDNBLYIOEK-UHFFFAOYSA-N 0 0 447.514 2.736 1 0 IFAFRN C=CC(=O)Nc1ccc(S(=O)(=O)N2CCCN(C(=O)OCc3ccccc3)CC2)cc1 ZINC000084690021 563176339 /nfs/dbraw/zinc/17/63/39/563176339.db2.gz LRPVZBYNRPUWGT-UHFFFAOYSA-N 0 0 443.525 2.844 1 0 IFAFRN CC(C)n1cnc2c1nc(NC[C@@H](O)CO)nc2NCc1ccc(-c2ccccn2)cc1 ZINC000084739058 563178858 /nfs/dbraw/zinc/17/88/58/563178858.db2.gz BIUDJFOTQAVFMN-GOSISDBHSA-N 0 0 433.516 2.846 1 0 IFAFRN COc1cc(/C=C/C(=O)OCCCCO[N+](=O)[O-])ccc1OCCCCO[N+](=O)[O-] ZINC000084733979 563178918 /nfs/dbraw/zinc/17/89/18/563178918.db2.gz JETHBADRGGLMCN-VQHVLOKHSA-N 0 0 428.394 2.607 1 0 IFAFRN COc1c(Br)cc(C(=O)Nc2nn[nH]n2)c(OC(C)C)c1Br ZINC000095539601 563180617 /nfs/dbraw/zinc/18/06/17/563180617.db2.gz KBCNTWJJZLPXTF-UHFFFAOYSA-N 0 0 435.076 2.773 1 0 IFAFRN Cc1cc2c(cc1Cl)NC(=O)[C@@]2(NC(=O)CN1CCN(C)CC1)c1cccc(Cl)c1 ZINC000095553700 563180978 /nfs/dbraw/zinc/18/09/78/563180978.db2.gz TWJDWMZRRQWJFK-JOCHJYFZSA-N 0 0 447.366 2.861 1 0 IFAFRN Cn1c2ccc(C(=O)[O-])cc2c2nc(N3CCC[C@@H]([NH3+])C3)n(Cc3ccccc3F)c2c1=O ZINC000095558800 563181917 /nfs/dbraw/zinc/18/19/17/563181917.db2.gz KVQZVGZKXZQUNI-MRXNPFEDSA-N 0 0 449.486 2.701 1 0 IFAFRN Cc1c(N2CCOCC2)cccc1N1CCN(Cc2ccc(F)cc2Cl)C(=O)C1=O ZINC000095565696 563183312 /nfs/dbraw/zinc/18/33/12/563183312.db2.gz QTQQBUSRHJFFPW-UHFFFAOYSA-N 0 0 431.895 3.000 1 0 IFAFRN CC1=C(C(=O)N2CCOCC2)C[C@H](CC(=O)NC2CC2)C(=O)N1CCC1=CCCCC1 ZINC000095565751 563183326 /nfs/dbraw/zinc/18/33/26/563183326.db2.gz DBGOXESYNGUYIK-LJQANCHMSA-N 0 0 429.561 2.527 3 0 IFAFRN O=C(Nc1ccc2c(c1)OCCO2)[C@H]1c2ccccc2OCC(=O)N1Cc1ccccn1 ZINC000095568984 563184014 /nfs/dbraw/zinc/18/40/14/563184014.db2.gz NXGJRVMWSFDXAP-HSZRJFAPSA-N 0 0 431.448 2.954 3 0 IFAFRN O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2ccc(O)cc2)CC1 ZINC000095580920 563187371 /nfs/dbraw/zinc/18/73/71/563187371.db2.gz OEIKZGLPKJMFJC-UHFFFAOYSA-N 0 0 425.573 2.759 1 0 IFAFRN COc1ccc(Cn2cnc3c4nc(=O)n(Cc5ccc(F)c(F)c5)c-4ncnc32)cc1 ZINC000095583857 563188460 /nfs/dbraw/zinc/18/84/60/563188460.db2.gz UFUGGYDJVZPMEN-UHFFFAOYSA-N 0 0 434.406 2.871 1 0 IFAFRN CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(F)cc3C)CCCCC2)CC1 ZINC000095585430 563188951 /nfs/dbraw/zinc/18/89/51/563188951.db2.gz WGPUIGYRHWZLQD-UHFFFAOYSA-N 0 0 439.597 2.924 1 0 IFAFRN COc1cc2[nH]ccc2c(-c2nc(N3CCOCC3)cc(C3(S(C)(=O)=O)CC3)n2)c1 ZINC000095585267 563188840 /nfs/dbraw/zinc/18/88/40/563188840.db2.gz IORLBXCLALTTBB-UHFFFAOYSA-N 0 0 428.514 2.504 1 0 IFAFRN O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c1nccc2-c1cncs1 ZINC000095597467 563191879 /nfs/dbraw/zinc/19/18/79/563191879.db2.gz OJNAPCCMYKIIEC-UHFFFAOYSA-N 0 0 445.504 2.854 1 0 IFAFRN COc1ccccc1NC(=O)N[C@@H]1CC[C@H](CC(=O)N[C@H](C)c2ccccc2)O[C@@H]1CO ZINC000095599413 563192435 /nfs/dbraw/zinc/19/24/35/563192435.db2.gz BCMJULRZXHZHRC-QWJIHBKKSA-N 0 0 441.528 2.993 1 0 IFAFRN O=C(Cc1ccccn1)NCC[C@@H]1CC[C@H](NC(=O)Nc2ccc(Cl)cc2)[C@H](CO)O1 ZINC000095605189 563193876 /nfs/dbraw/zinc/19/38/76/563193876.db2.gz JTIOTWTUDVMQPE-UFYCRDLUSA-N 0 0 446.935 2.514 1 0 IFAFRN CN1[C@@H](C(=O)NC2CCCC2)[C@H](CO)[C@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@H]21 ZINC000095798455 563194523 /nfs/dbraw/zinc/19/45/23/563194523.db2.gz VMDQVFXCNBNRJX-XDEPJRTOSA-N 0 0 433.552 2.671 1 0 IFAFRN CC(=O)N1CCN(c2nccnc2OC2CCN(c3ccc4ccccc4n3)CC2)CC1 ZINC000096168775 563195326 /nfs/dbraw/zinc/19/53/26/563195326.db2.gz FCPFBRLAHIQHPT-UHFFFAOYSA-N 0 0 432.528 2.741 1 0 IFAFRN Cc1ccc(Cn2cc(CSC(=S)N3CCN(C(=O)NC(C)C)CC3)nn2)cc1 ZINC000096927808 563198288 /nfs/dbraw/zinc/19/82/88/563198288.db2.gz QJHVBWIBQBMOKY-UHFFFAOYSA-N 0 0 432.619 2.889 1 0 IFAFRN CC(C)NC(=O)N1CCN(C(=S)SCc2cn(Cc3ccccc3F)nn2)CC1 ZINC000096927813 563198298 /nfs/dbraw/zinc/19/82/98/563198298.db2.gz IBPQKOOIUKUSLS-UHFFFAOYSA-N 0 0 436.582 2.719 1 0 IFAFRN CCOC(=O)CCn1c2ccccc2c2cc(C(=O)N3CCS(=O)(=O)CC3)ccc21 ZINC000096938388 563199811 /nfs/dbraw/zinc/19/98/11/563199811.db2.gz RFBQHVNQMOSNLS-UHFFFAOYSA-N 0 0 428.510 2.618 1 0 IFAFRN CC(C)C1=C2[C@@H]3CC=C(CO)[C@H]4O[C@H]5[C@H](OC[C@H](O)[C@@H]5O)O[C@@H]4[C@@]3(C)CC[C@@]2(C)CC1 ZINC000015203081 571735194 /nfs/dbraw/zinc/73/51/94/571735194.db2.gz DMPGFSQMXITJPT-HWAGZVMGSA-N 0 0 434.573 2.709 1 0 endogenous,in-man IFAFRN CC(C)C1=C2[C@H]3CC[C@@H]4[C@@H]5[C@@H](O[C@@H]6OC[C@@H](O)[C@@H](O[C@@H]4O)[C@@]56O)[C@@]3(C)CC[C@@]2(C)CC1 ZINC000100776809 571822367 /nfs/dbraw/zinc/82/23/67/571822367.db2.gz FTZQOXPOWUWXJV-GZNSIRSPSA-N 0 0 434.573 2.746 1 0 endogenous,in-man IFAFRN CC(C)C1=C2[C@H]3CC[C@H]4[C@@H]5[C@@H](O[C@@H]6OC[C@@H](O)[C@@H](O[C@@H]4O)[C@@]56O)[C@@]3(C)CC[C@@]2(C)CC1 ZINC000100776813 574418674 /nfs/dbraw/zinc/41/86/74/574418674.db2.gz FTZQOXPOWUWXJV-NAKBINPKSA-N 0 0 434.573 2.746 1 0 endogenous,in-man IFAFRN CCCCC[C@H](C[C@@H](OC(=O)CNC)[C@H](CO)Cc1ccc(O)c(OC)c1)OC(C)=O ZINC000085596862 291342020 /nfs/dbraw/zinc/34/20/20/291342020.db2.gz QUVKZXOHJYWDNE-QKNQBKEWSA-N 0 0 439.549 2.585 1 0 biogenic,in-vitro IFAFRN CNC(=[NH2+])N1C=CC[C@@]2(C1)[C@H]1CC3=C(C(=O)[O-])[C@@]4(O)C[C@]32[C@@H](CC1)CCCC[C@@H]4OC ZINC000103524755 291343583 /nfs/dbraw/zinc/34/35/83/291343583.db2.gz WQQAKTKDRZKHIO-SXUJLHSDSA-N 0 0 429.561 2.868 1 0 biogenic,in-vitro IFAFRN COc1cccc(C(=O)CN2c3cc(C(=O)N4CCOCC4)ccc3OC(C)(C)C2=O)c1 ZINC000001355380 132243528 /nfs/dbraw/zinc/24/35/28/132243528.db2.gz VBBZEYYNMOBSPC-UHFFFAOYSA-N 0 0 438.480 2.555 3 0 IFAFRN Cc1nc(CO)nc2c1CCC(=O)N2Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000001484178 132245966 /nfs/dbraw/zinc/24/59/66/132245966.db2.gz PYGFPKLNGWVHGK-UHFFFAOYSA-N 0 0 427.468 2.604 1 0 IFAFRN NC(=O)c1c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c2n2c1CCCC2 ZINC000003938325 132268042 /nfs/dbraw/zinc/26/80/42/132268042.db2.gz PRXCGBDDTBLDKY-UHFFFAOYSA-N 0 0 440.498 2.509 1 0 IFAFRN COC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)Nc3ccc(F)c(Cl)c3)cc21 ZINC000008592852 132284263 /nfs/dbraw/zinc/28/42/63/132284263.db2.gz POYFMWFKQCLQGB-UHFFFAOYSA-N 0 0 444.893 2.892 1 0 IFAFRN CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)C[C@H](C)N4C(C)=O)CC2)cc1 ZINC000009680361 132325569 /nfs/dbraw/zinc/32/55/69/132325569.db2.gz KKTXEJHXGWOSSX-INIZCTEOSA-N 0 0 441.553 2.698 3 0 IFAFRN C[C@H]1C[C@]2(C[C@@](C)(C(=O)CSc3n[nH]c(-c4ccccc4Cl)n3)OC2=O)C(=O)O1 ZINC000004196776 555975668 /nfs/dbraw/zinc/97/56/68/555975668.db2.gz FTZRUURQZZDBSC-GJPSWQHZSA-N 0 0 435.889 2.814 1 0 IFAFRN COc1cccc(C(=O)CSc2nnc(CNS(=O)(=O)c3ccc(C)cc3)n2C)c1 ZINC000001341279 562921308 /nfs/dbraw/zinc/92/13/08/562921308.db2.gz WTNXIEOEMDPSKE-UHFFFAOYSA-N 0 0 446.554 2.586 3 0 IFAFRN O=C1C[C@]2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccccc12 ZINC000001492576 562922267 /nfs/dbraw/zinc/92/22/67/562922267.db2.gz KJPABNWHOUDAIW-IBGZPJMESA-N 0 0 431.217 2.895 1 0 IFAFRN Cc1cn([C@@H]2C=C[C@H](CO[P@]3(=O)OCc4c(Cl)cccc4O3)O2)c(=O)[nH]c1=O ZINC000003641421 562937267 /nfs/dbraw/zinc/93/72/67/562937267.db2.gz IMUOYDBGQMLQRT-IEWJWKCNSA-N 0 0 426.749 2.686 1 0 IFAFRN COC(=O)CN(C(=O)CCCOc1ccc2[nH]c3nc(=O)[nH]c-3cc2c1)C1CCCCC1 ZINC000003778309 562937707 /nfs/dbraw/zinc/93/77/07/562937707.db2.gz QUDPEUROOLGXHA-UHFFFAOYSA-N 0 0 440.500 2.898 1 0 IFAFRN COc1ccc(N(CC(=O)N2CCc3ccccc32)S(=O)(=O)c2c(C)n[nH]c2C)cc1 ZINC000004100932 562941870 /nfs/dbraw/zinc/94/18/70/562941870.db2.gz JZOMDTCHPNWIHX-UHFFFAOYSA-N 0 0 440.525 2.820 3 0 IFAFRN COC(=O)CSc1nnc(-c2ccc(S(=O)(=O)NCc3cccs3)cc2)o1 ZINC000004356484 562943166 /nfs/dbraw/zinc/94/31/66/562943166.db2.gz DJUZJVLFAADZRF-UHFFFAOYSA-N 0 0 425.513 2.542 3 0 IFAFRN COc1c2c(cc3c1[C@H](CC(=O)c1ccc(N)cc1)[C@@H](C(N)=O)C(=N)O3)oc(C)cc2=O ZINC000005582343 562944318 /nfs/dbraw/zinc/94/43/18/562944318.db2.gz VRWBXMASPWFWQD-DJJJIMSYSA-N 0 0 435.436 2.520 1 0 IFAFRN O=C(NCCCCN(CCCNC(=O)C(F)(F)F)C(=O)c1ccccc1)C(F)(F)F ZINC000005834363 562945047 /nfs/dbraw/zinc/94/50/47/562945047.db2.gz RYICIJADPQFEPF-UHFFFAOYSA-N 0 0 441.372 2.656 1 0 IFAFRN COc1ccccc1CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc2cccnc21 ZINC000006577508 562947668 /nfs/dbraw/zinc/94/76/68/562947668.db2.gz SJDJIADQWDSXPC-SFHVURJKSA-N 0 0 425.510 2.713 3 0 IFAFRN CCOC(=O)Cn1c2ccc(S(=O)(=O)N[C@H]3CCCc4ccccc43)cc2oc1=O ZINC000006577776 562947876 /nfs/dbraw/zinc/94/78/76/562947876.db2.gz PMODJMYAKREISB-KRWDZBQOSA-N 0 0 430.482 2.514 3 0 IFAFRN CO[C@@H]1COC(=O)C/C=C\[C@@H](C)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C\[C@H]1C ZINC000008035584 562949006 /nfs/dbraw/zinc/94/90/06/562949006.db2.gz GWRLQYXJWRPPCU-ACJJPTOESA-N 0 0 443.540 2.994 1 0 IFAFRN O=C(CN1CCCN(Cc2ccc(F)cc2)S1(=O)=O)NCc1ccccc1Cl ZINC000008594180 562953025 /nfs/dbraw/zinc/95/30/25/562953025.db2.gz PUMFKRPGKFPNHL-UHFFFAOYSA-N 0 0 425.913 2.548 1 0 IFAFRN Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOC(=O)Nc3ccccc3C)CC2)cc1 ZINC000008680239 562961504 /nfs/dbraw/zinc/96/15/04/562961504.db2.gz VXDCVLRQSIYCDL-UHFFFAOYSA-N 0 0 445.541 2.775 3 0 IFAFRN CCc1nnc(NC(=O)C2CCC(CNc3c(=O)c(=O)c3N3CCCCC3)CC2)s1 ZINC000009407333 562970135 /nfs/dbraw/zinc/97/01/35/562970135.db2.gz AWRYRRRNVFYZSN-UHFFFAOYSA-N 0 0 431.562 2.544 3 0 IFAFRN CC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@@H]3C(=O)Nc3cccc(F)c3)cc2C[C@@H]1C ZINC000009428898 562970568 /nfs/dbraw/zinc/97/05/68/562970568.db2.gz KLRBJWHLBIVOQP-LHSJRXKWSA-N 0 0 445.516 2.915 3 0 IFAFRN COc1ccc(-c2ccnc(-n3ncc(C(=O)NC(C)(C)CO)c3C3CC3)n2)cc1F ZINC000011977007 562980036 /nfs/dbraw/zinc/98/00/36/562980036.db2.gz CEHPOORMUAVMQV-UHFFFAOYSA-N 0 0 425.464 2.855 1 0 IFAFRN COc1cc(CN2CCC[C@H](n3cc(C(=O)N4CCCCC4)nn3)C2)cc(OC)c1OC ZINC000012126180 562980822 /nfs/dbraw/zinc/98/08/22/562980822.db2.gz AIOJGDIPHMLQHU-SFHVURJKSA-N 0 0 443.548 2.767 1 0 IFAFRN CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@@H]1C(=O)OCC1CCCCC1 ZINC000012479126 562982364 /nfs/dbraw/zinc/98/23/64/562982364.db2.gz HNEWHXUMPORIIP-SFHLNBCPSA-N 0 0 446.569 2.736 3 0 IFAFRN COc1ccc([C@@H]2Cc3c(C(=O)[O-])cccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000013450852 562987314 /nfs/dbraw/zinc/98/73/14/562987314.db2.gz FPPLVKJSUYPOCO-SIKLNZKXSA-N 0 0 440.496 2.560 1 0 IFAFRN CCOC(=O)COc1ccc(CCn2ncc3c4nc(-c5ccco5)nn4c(N)nc32)cc1 ZINC000013471737 562987881 /nfs/dbraw/zinc/98/78/81/562987881.db2.gz XUSCPSATZZCPRH-UHFFFAOYSA-N 0 0 447.455 2.501 1 0 IFAFRN CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)/C=C/c1ccc(C)c(Br)c1 ZINC000013473322 562988272 /nfs/dbraw/zinc/98/82/72/562988272.db2.gz PSHGFCDJRXNWEF-DQUIPJALSA-N 0 0 449.345 2.901 1 0 IFAFRN C/C=C/C=C\C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)/C(C)=C/C)C3)c1 ZINC000013478805 562989191 /nfs/dbraw/zinc/98/91/91/562989191.db2.gz SZSYXAMBJQHJDE-MWJCYNLMSA-N 0 0 436.512 2.673 3 0 IFAFRN CN1c2ccccc2C(c2ccc(C(N)=O)cc2)=N[C@@H](NC(=O)CCc2ccccc2)C1=O ZINC000013486997 562989355 /nfs/dbraw/zinc/98/93/55/562989355.db2.gz OOVVSKBUOJQGAE-RUZDIDTESA-N 0 0 440.503 2.674 1 0 IFAFRN Cc1ccnc(CNC(=O)Cn2c(Cl)cnc(NCC(F)(F)c3ccccn3)c2=O)c1 ZINC000013493150 562990867 /nfs/dbraw/zinc/99/08/67/562990867.db2.gz ZPULVJAGGJKMCK-UHFFFAOYSA-N 0 0 448.861 2.515 1 0 IFAFRN O=C(Nc1cccnc1)C1CCC(CNS(=O)(=O)c2cccc3nsnc32)CC1 ZINC000013521503 562991372 /nfs/dbraw/zinc/99/13/72/562991372.db2.gz OPCKVZSEOHQQJY-UHFFFAOYSA-N 0 0 431.543 2.810 3 0 IFAFRN O=C(CCCOCCc1ccccc1)NCC[NH2+]CCc1ccc([O-])c2[nH]c(=O)sc21 ZINC000013524269 562991536 /nfs/dbraw/zinc/99/15/36/562991536.db2.gz VSDSVOTVSJQZSZ-UHFFFAOYSA-N 0 0 443.569 2.583 1 0 IFAFRN CC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C ZINC000013527945 562991875 /nfs/dbraw/zinc/99/18/75/562991875.db2.gz FLNLXVGYUHQBAT-ACRUOGEOSA-N 0 0 445.560 2.658 1 0 IFAFRN Nc1nc(NC[C@H]2CCCN2Cc2cccc(F)c2F)nc2nc(-c3ccco3)nn21 ZINC000013612476 562998063 /nfs/dbraw/zinc/99/80/63/562998063.db2.gz CJPKILSUDYNKSQ-CYBMUJFWSA-N 0 0 426.431 2.716 1 0 IFAFRN COc1cccc(CCc2nnc(CCC(=O)N3CCN(Cc4ccccn4)CC3)o2)c1 ZINC000013636596 562998325 /nfs/dbraw/zinc/99/83/25/562998325.db2.gz ZIKRFNKUTURKDC-UHFFFAOYSA-N 0 0 435.528 2.535 3 0 IFAFRN O=C(C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCCCCO)O1)N1CCOCC1 ZINC000013656797 562999415 /nfs/dbraw/zinc/99/94/15/562999415.db2.gz YNLIFEKUUUXABR-APWZRJJASA-N 0 0 440.334 2.811 3 0 IFAFRN CCN(CC)C(=O)c1nc[nH]c1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1 ZINC000013657058 562999463 /nfs/dbraw/zinc/99/94/63/562999463.db2.gz UTZDYOMEBBWUFS-FQEVSTJZSA-N 0 0 448.523 2.976 3 0 IFAFRN C[C@H](Oc1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1)C(=O)Nc1ccc(F)cc1 ZINC000013678780 563000692 /nfs/dbraw/zinc/00/06/92/563000692.db2.gz MIUFQVYUQXLGKH-ZDUSSCGKSA-N 0 0 436.443 2.777 1 0 IFAFRN CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C)cn4)cc3)cc2n(C)c1=O ZINC000013678930 563000733 /nfs/dbraw/zinc/00/07/33/563000733.db2.gz BMLSEHVFDRWCKD-UHFFFAOYSA-N 0 0 447.495 2.826 1 0 IFAFRN CCCCS(=O)(=O)N(C)Cc1ccc(CN2CCN(c3ccccc3OC)CC2)n1C ZINC000013743843 563003705 /nfs/dbraw/zinc/00/37/05/563003705.db2.gz PKAPZYACIIBQND-UHFFFAOYSA-N 0 0 448.633 2.918 1 0 IFAFRN Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=O)C[C@@H]2O ZINC000013781582 563006632 /nfs/dbraw/zinc/00/66/32/563006632.db2.gz WNDWLZHSOQLSBP-IBGZPJMESA-N 0 0 427.468 2.911 1 0 IFAFRN CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)NCc4ccccn4)c(C)c23)c1 ZINC000014974237 563016691 /nfs/dbraw/zinc/01/66/91/563016691.db2.gz GDOSRZXBGAPVRD-UHFFFAOYSA-N 0 0 445.483 2.706 1 0 IFAFRN CN(Cc1ccccc1)[C@@H]1CCCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc21 ZINC000014979461 563017285 /nfs/dbraw/zinc/01/72/85/563017285.db2.gz SAUVKIVZRRWJCU-LJQANCHMSA-N 0 0 436.487 2.985 1 0 IFAFRN CC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](C(=O)N[C@H](C)c3ccccc3)C(C)C)ccc21 ZINC000015890118 563018220 /nfs/dbraw/zinc/01/82/20/563018220.db2.gz WSBKTZHSUAZLNL-OPAMFIHVSA-N 0 0 443.569 2.776 3 0 IFAFRN CCn1c2ccccc2n(CCOCCOCCn2c3ccccc3n(CC)c2=N)c1=N ZINC000019901283 563023268 /nfs/dbraw/zinc/02/32/68/563023268.db2.gz FSBAHSGCRODNJN-UHFFFAOYSA-N 0 0 436.560 2.931 1 0 IFAFRN O=C(CCc1nnc(-c2ccsc2)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000020255786 563024224 /nfs/dbraw/zinc/02/42/24/563024224.db2.gz CROTXLYXDBOMHD-UHFFFAOYSA-N 0 0 426.498 2.804 3 0 IFAFRN O=C(Nc1ccncc1)[C@H](NS(=O)(=O)c1cccc2nsnc21)c1ccccc1 ZINC000020235439 563024272 /nfs/dbraw/zinc/02/42/72/563024272.db2.gz ADRNPUSZBRQDBG-QGZVFWFLSA-N 0 0 425.495 2.745 1 0 IFAFRN O=C(NCCCN1CCOCC1)c1ccc(CS(=O)(=O)Cc2ccccc2Cl)o1 ZINC000020724359 563025113 /nfs/dbraw/zinc/02/51/13/563025113.db2.gz QFPBVWVGJLGESC-UHFFFAOYSA-N 0 0 440.949 2.500 3 0 IFAFRN O=C1NCCN1CCN1CCN([C@@H]2Cn3cccc3Sc3ccc(Cl)cc32)CC1 ZINC000022463657 563025735 /nfs/dbraw/zinc/02/57/35/563025735.db2.gz NPJJUFNUABZHLO-GOSISDBHSA-N 0 0 431.993 2.990 1 0 IFAFRN O[C@@H](Cn1cnc2cncnc21)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022937560 563026440 /nfs/dbraw/zinc/02/64/40/563026440.db2.gz DLOQRGPAMTVVPY-JOCHJYFZSA-N 0 0 428.540 2.594 1 0 IFAFRN COc1cc2nc(N3CCN(C(=O)[C@@H]4C[C@@H]4c4ccccc4)CC3)nc(N)c2cc1OC ZINC000025963166 563027624 /nfs/dbraw/zinc/02/76/24/563027624.db2.gz QSRCXSDOJVDQBI-IAGOWNOFSA-N 0 0 433.512 2.682 1 0 IFAFRN NC(=[NH2+])c1ccc(C(=O)N[C@H](CC(=O)N2CCC(CC(=O)[O-])CC2)c2ccccc2)cc1 ZINC000026185722 563029793 /nfs/dbraw/zinc/02/97/93/563029793.db2.gz WRHITCKEDHEWFL-HXUWFJFHSA-N 0 0 436.512 2.545 1 0 IFAFRN CCOC(=O)[C@@]1(N2CCN(Cc3ccc(Cl)cc3)CC2)Cc2ccccc2NC1=O ZINC000026265848 563030345 /nfs/dbraw/zinc/03/03/45/563030345.db2.gz ONVXPMIEVKKVER-HSZRJFAPSA-N 0 0 427.932 2.954 1 0 IFAFRN C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cc4c5ccccc5oc4c(C(=[NH2+])N(C)C)c3)C[C@H]12 ZINC000026743561 563036362 /nfs/dbraw/zinc/03/63/62/563036362.db2.gz MYBAVLHCLJHNJB-BAXPTACRSA-N 0 0 433.464 2.880 1 0 IFAFRN CCCCNC(=O)C(=O)[C@H](CC)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1 ZINC000027097914 563039540 /nfs/dbraw/zinc/03/95/40/563039540.db2.gz GOYRCQFAGVGQLH-RBUKOAKNSA-N 0 0 433.549 2.708 1 0 IFAFRN CC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(C)C ZINC000027097890 563039577 /nfs/dbraw/zinc/03/95/77/563039577.db2.gz CQPKNOWRJNOBOI-RTBURBONSA-N 0 0 433.549 2.564 1 0 IFAFRN CC(C)N1C(=O)c2ccccc2[C@H](NC(=O)[C@H](C)NC(=O)CC2CCCCC2)C(=O)N1C ZINC000027109073 563039974 /nfs/dbraw/zinc/03/99/74/563039974.db2.gz JLQLEAFPUREBCN-KKSFZXQISA-N 0 0 442.560 2.557 1 0 IFAFRN CCOC(=O)/C=C/c1c2c(nc3ccccc31)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC ZINC000027314875 563041484 /nfs/dbraw/zinc/04/14/84/563041484.db2.gz IVFMYLIDZXBJND-ZUCPIXAKSA-N 0 0 446.459 2.656 1 0 IFAFRN Nc1c(F)c(N2C[C@@H]([NH3+])[C@@H](c3ccccc3)C2)c(F)c2c1c(=O)c(C(=O)[O-])cn2C1CC1 ZINC000027413424 563041936 /nfs/dbraw/zinc/04/19/36/563041936.db2.gz XSGFILXQOLRWHQ-UKRRQHHQSA-N 0 0 440.450 2.826 1 0 IFAFRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@H]1c2ccccc2C[C@@H]1O ZINC000027517887 563042527 /nfs/dbraw/zinc/04/25/27/563042527.db2.gz KUSKLLYLEMXVPL-FKEBYFGASA-N 0 0 440.540 2.648 1 0 IFAFRN C[NH2+][C@H]1CCN(c2nc3c(c(C)c2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)C1 ZINC000027563936 563044397 /nfs/dbraw/zinc/04/43/97/563044397.db2.gz KYAVKPXIGLXUPY-LBPRGKRZSA-N 0 0 432.402 2.608 1 0 IFAFRN CC(C)(C)c1csc(-n2cc(C(=O)[O-])c(=O)c3cc(F)c(N4CC[C@@H]([NH3+])C4)nc32)n1 ZINC000027638014 563044916 /nfs/dbraw/zinc/04/49/16/563044916.db2.gz BGXABACVPJWWGC-SNVBAGLBSA-N 0 0 431.493 2.514 1 0 IFAFRN CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)[C@H]1Oc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1 ZINC000027868159 563047650 /nfs/dbraw/zinc/04/76/50/563047650.db2.gz YYMDJUMNYIUJRS-KNQAVFIVSA-N 0 0 439.512 2.904 1 0 IFAFRN O=C(Cc1ccc[n+]([O-])c1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000028000407 563049175 /nfs/dbraw/zinc/04/91/75/563049175.db2.gz FWNUTUFWZCIFLW-VWLOTQADSA-N 0 0 448.954 2.943 1 0 IFAFRN O=C(Cc1cccnc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3ccc[n+]([O-])c32)CC1 ZINC000028001629 563049296 /nfs/dbraw/zinc/04/92/96/563049296.db2.gz LGDREVMMLDTGQX-VWLOTQADSA-N 0 0 448.954 2.943 1 0 IFAFRN O=C(CNC(=O)c1cc2cc(Cl)ccc2[nH]1)N(CCN1CCOCC1)C1CCCC1 ZINC000028126310 563051221 /nfs/dbraw/zinc/05/12/21/563051221.db2.gz IWLKHNNMZIAIGM-UHFFFAOYSA-N 0 0 432.952 2.655 1 0 IFAFRN COc1c(N2C[C@@H](C)[NH2+][C@@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(-c3ccc(O)cc3)c21 ZINC000028458337 563054935 /nfs/dbraw/zinc/05/49/35/563054935.db2.gz NDKPIOJPYHEYFF-BETUJISGSA-N 0 0 441.459 2.729 1 0 IFAFRN O=C(c1ccco1)N1CCc2cc(S(=O)(=O)N3C[C@H](c4cccs4)NC3=O)ccc21 ZINC000028463957 563055280 /nfs/dbraw/zinc/05/52/80/563055280.db2.gz QHXAXKSLTKRPSH-OAHLLOKOSA-N 0 0 443.506 2.999 1 0 IFAFRN CCOC(=O)N1CC[C@H]2c3c(nc(-c4cc(OC)c(OC)c(OC)c4)[nH]c3=O)S[C@@H]2C1 ZINC000028524610 563056537 /nfs/dbraw/zinc/05/65/37/563056537.db2.gz DURZBFLPZLXKKW-IUODEOHRSA-N 0 0 447.513 2.883 1 0 IFAFRN CSc1ccc(OCc2nnc3n2N=C(NC(=O)c2ccccc2O)CS3)cc1 ZINC000028709028 563062368 /nfs/dbraw/zinc/06/23/68/563062368.db2.gz UBADINAJOYNQPQ-UHFFFAOYSA-N 0 0 427.511 2.982 1 0 IFAFRN C[S@](=O)CCN1C(=O)[C@@H](NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21 ZINC000028818224 563064923 /nfs/dbraw/zinc/06/49/23/563064923.db2.gz ITZHANABIRXRJA-HJFSHJIFSA-N 0 0 435.958 2.949 1 0 IFAFRN OCC(CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(NC3CC3)sc21 ZINC000028820771 563065249 /nfs/dbraw/zinc/06/52/49/563065249.db2.gz PAUMNFOGCBXNRU-UHFFFAOYSA-N 0 0 439.513 2.996 1 0 IFAFRN CO/C=C(/C(=O)OC)c1cccc(Cn2cc(S(=O)(=O)c3ccc(C)cc3)nn2)c1 ZINC000028822388 563065650 /nfs/dbraw/zinc/06/56/50/563065650.db2.gz IGXJOEMEAZZZRC-XMHGGMMESA-N 0 0 427.482 2.628 1 0 IFAFRN COc1cc2cnc(C)c(Cc3nc4c([nH]3)n(CC(C)C)c(=O)n(C)c4=O)c2cc1OC ZINC000028882073 563067811 /nfs/dbraw/zinc/06/78/11/563067811.db2.gz RSDNRUQTFWUPMP-UHFFFAOYSA-N 0 0 437.500 2.544 1 0 IFAFRN O=C1CN(S(=O)(=O)c2ccc(Cl)cc2)C(=O)[C@@H](Cc2ccc3ccccc3c2)CN1 ZINC000028894225 563068613 /nfs/dbraw/zinc/06/86/13/563068613.db2.gz GHXJYQHSECMOLE-SFHVURJKSA-N 0 0 442.924 2.999 1 0 IFAFRN CC(C)(C)OC(=O)N[C@](C)(Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O ZINC000029394572 563079126 /nfs/dbraw/zinc/07/91/26/563079126.db2.gz YWNMWDMPRXDQSP-NTKDMRAZSA-N 0 0 425.529 2.725 1 0 IFAFRN C[C@@H](N)C(=O)OCO/C(c1cccs1)=C1\c2cc(F)c(Cl)cc2N(C(N)=O)C1=O ZINC000029480041 563081059 /nfs/dbraw/zinc/08/10/59/563081059.db2.gz OURUBJGBLNGGES-AWZIEEHFSA-N 0 0 439.852 2.699 1 0 IFAFRN NC(=[NH2+])c1ccc(OCCOc2ccc(C[C@H](NC(=O)c3ccccc3)C(=O)[O-])cc2)cc1 ZINC000029561401 563082400 /nfs/dbraw/zinc/08/24/00/563082400.db2.gz AJZFNBSLCGENRG-QFIPXVFZSA-N 0 0 447.491 2.854 1 0 IFAFRN CCOC(=O)[C@@]1(C(=O)[O-])Oc2ccc(C[C@@H](C)[NH2+]C[C@H](O)c3cccc(Cl)c3)cc2O1 ZINC000029560797 563082413 /nfs/dbraw/zinc/08/24/13/563082413.db2.gz YYYUACPGSFCIFC-BUTRMIIQSA-N 0 0 449.887 2.709 1 0 IFAFRN Cc1c(N2C[C@@H](C[NH3+])[C@H](C(F)(F)F)C2)c(F)cn2c(=O)c(C(=O)[O-])cc(C3CC3)c12 ZINC000029566030 563082579 /nfs/dbraw/zinc/08/25/79/563082579.db2.gz YUZIJJUXEOWGHG-BXUZGUMPSA-N 0 0 427.398 2.896 1 0 IFAFRN COC(=O)[C@H]1[C@@H]2CON=C2c2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3 ZINC000032091357 563084099 /nfs/dbraw/zinc/08/40/99/563084099.db2.gz ADSGJCGMAXYOEA-KPOBHBOGSA-N 0 0 441.436 2.726 1 0 IFAFRN O=c1[nH]c2c(s1)c([C@@H](O)C[NH2+]CCCOCCOCCc1ccccc1)ccc2[O-] ZINC000034894742 563088549 /nfs/dbraw/zinc/08/85/49/563088549.db2.gz FMJYIEYLOQSTQE-IBGZPJMESA-N 0 0 432.542 2.584 1 0 IFAFRN COC(=O)[C@@H]1C[C@H](NC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C ZINC000035818980 563089984 /nfs/dbraw/zinc/08/99/84/563089984.db2.gz WBBOTIMHGGUERU-AGQYDFLVSA-N 0 0 431.485 2.573 1 0 IFAFRN COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1cccs1 ZINC000035920517 563090329 /nfs/dbraw/zinc/09/03/29/563090329.db2.gz DUZJHLXCAPABTB-GUXCAODWSA-N 0 0 440.521 2.837 1 0 IFAFRN Cc1noc(C)c1-c1ccc([C@]2(CN3Cc4ccc(F)cc4C3=O)NC(=O)NC2=O)cc1 ZINC000035970330 563090537 /nfs/dbraw/zinc/09/05/37/563090537.db2.gz VGUBUIARGUEDGV-QHCPKHFHSA-N 0 0 434.427 2.788 1 0 IFAFRN Cc1cccc2c1O[P@](=O)(OC[C@H]1C=C[C@@H](n3cnc4c3nc(N)[nH]c4=O)C1)OC2 ZINC000036287082 563092611 /nfs/dbraw/zinc/09/26/11/563092611.db2.gz LHGAUFVMLCRJDH-MCMRIVMBSA-N 0 0 429.373 2.861 1 0 IFAFRN Cc1ccc(S(=O)(=O)N2CCN(c3nc(-n4ccnc4)nc4ccccc43)CC2)cc1 ZINC000036382541 563094010 /nfs/dbraw/zinc/09/40/10/563094010.db2.gz QAKUHBCAVCIBEX-UHFFFAOYSA-N 0 0 434.525 2.635 1 0 IFAFRN O=C(Cn1ccc(NC(=O)OCc2ccccc2)nc1=O)NCCc1c[nH]c2ccccc12 ZINC000036389454 563095070 /nfs/dbraw/zinc/09/50/70/563095070.db2.gz YAEWOUQPOXLXEU-UHFFFAOYSA-N 0 0 445.479 2.832 3 0 IFAFRN CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ncccc3C(F)(F)F)CC1)C(=O)C2 ZINC000040391080 563099738 /nfs/dbraw/zinc/09/97/38/563099738.db2.gz IYRCOCATIXMREE-AUUYWEPGSA-N 0 0 445.507 2.948 1 0 IFAFRN COc1cccc(CNc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C(N)=O)c1 ZINC000040401280 563100846 /nfs/dbraw/zinc/10/08/46/563100846.db2.gz OUMQWYRHLOZRNL-UHFFFAOYSA-N 0 0 434.500 2.776 1 0 IFAFRN CCCCNC(=O)CC[C@H](NS(=O)(=O)c1ccc(C)cc1C)C(=O)NCCCC ZINC000040402957 563101007 /nfs/dbraw/zinc/10/10/07/563101007.db2.gz JTWXAHVVKHHRHX-SFHVURJKSA-N 0 0 425.595 2.563 1 0 IFAFRN COC(=O)[C@@H]1C[C@@H](OC(=O)/C=C/c2ccccc2)CN1S(=O)(=O)c1ccc(C)cc1 ZINC000040430786 563103430 /nfs/dbraw/zinc/10/34/30/563103430.db2.gz JLQIQGSTZQRJFN-QKFVEJEJSA-N 0 0 429.494 2.556 1 0 IFAFRN CCc1ccc(CN2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000040556640 563104595 /nfs/dbraw/zinc/10/45/95/563104595.db2.gz CWBNDQGLXXRJPB-DEOSSOPVSA-N 0 0 441.526 2.824 1 0 IFAFRN Cc1cccc2c1O[P@](=O)(OC[C@H]1C[C@@H](F)[C@H](n3cnc4c3nc[nH]c4=O)O1)OC2 ZINC000040786174 563106685 /nfs/dbraw/zinc/10/66/85/563106685.db2.gz IYKVVAGXWCLMQP-KDCMWAEUSA-N 0 0 436.336 2.788 1 0 IFAFRN O=C(C[C@H]1NC(=O)NC1=O)N=c1scc(-c2ccccc2)n1-c1ccc(Cl)cc1 ZINC000040901291 563111039 /nfs/dbraw/zinc/11/10/39/563111039.db2.gz OXJJDJZIANPWPD-LYLVPTPKSA-N 0 0 426.885 2.885 1 0 IFAFRN Cc1ccc(Cl)c(S(=O)(=O)N[C@@H](CCC(=O)NCC(C)C)C(=O)NCC(C)C)c1 ZINC000040901580 563111043 /nfs/dbraw/zinc/11/10/43/563111043.db2.gz VHLKKYBXRMLBBX-KRWDZBQOSA-N 0 0 446.013 2.620 1 0 IFAFRN COc1ccccc1N1CCN([C@H](C)CN2C(=O)[C@H]3Nc4ccccc4[C@H]3N(C)C2=O)CC1 ZINC000040943349 563113661 /nfs/dbraw/zinc/11/36/61/563113661.db2.gz UCBWPLMMPGNDKQ-MQNAVGNWSA-N 0 0 449.555 2.635 1 0 IFAFRN CCCCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4cc(C)nn4)OC3=O)cc2F)CC1 ZINC000043020417 563117213 /nfs/dbraw/zinc/11/72/13/563117213.db2.gz JEOZKAUJIDGMSD-SFHVURJKSA-N 0 0 444.511 2.590 1 0 IFAFRN CS(=O)(=O)Cc1ccc(Nc2ncc(Cl)c(Nc3cccnc3C(N)=O)n2)cc1 ZINC000045192178 563123873 /nfs/dbraw/zinc/12/38/73/563123873.db2.gz BJQCIPLCRBUKOO-UHFFFAOYSA-N 0 0 432.893 2.656 1 0 IFAFRN CS(=O)(=O)Cc1cccc(Nc2ncc(Cl)c(Nc3cccnc3C(N)=O)n2)c1 ZINC000045202888 563125216 /nfs/dbraw/zinc/12/52/16/563125216.db2.gz GPGMJYTWBYGNFW-UHFFFAOYSA-N 0 0 432.893 2.656 1 0 IFAFRN CNC(=O)Nc1ccc(-c2nc3c(cnn3CC(F)(F)F)c(N3CCOCC3)n2)cc1 ZINC000045286344 563128389 /nfs/dbraw/zinc/12/83/89/563128389.db2.gz VPYQLUBFHONSEW-UHFFFAOYSA-N 0 0 435.410 2.644 1 0 IFAFRN Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NC[C@@H](O)c3ccccn3)nn2)CC1 ZINC000045335629 563131406 /nfs/dbraw/zinc/13/14/06/563131406.db2.gz UVBXNVJUKVHGQV-JOCHJYFZSA-N 0 0 445.523 2.743 1 0 IFAFRN Nc1ncc(-c2ccc3nccc(-c4ccncc4)c3c2)cc1S(=O)(=O)N1CCOCC1 ZINC000045338127 563131674 /nfs/dbraw/zinc/13/16/74/563131674.db2.gz OQJDYXLXTBJQLR-UHFFFAOYSA-N 0 0 447.520 2.962 1 0 IFAFRN CSCCn1c(=O)c2nc(Cc3c(F)cccc3F)[nH]c2n(Cc2ccco2)c1=O ZINC000045349181 563132083 /nfs/dbraw/zinc/13/20/83/563132083.db2.gz BTKPFKOQBYZHIU-UHFFFAOYSA-N 0 0 432.452 2.760 1 0 IFAFRN Cn1c(Cc2c(F)cccc2F)nc2c1c(=O)n(CC1CC1)c(=O)n2Cc1ccco1 ZINC000045354274 563132410 /nfs/dbraw/zinc/13/24/10/563132410.db2.gz WCFZQVPJCXXOQP-UHFFFAOYSA-N 0 0 426.423 2.817 1 0 IFAFRN CC(=O)N1CCN(C[C@H](C)NC(=O)c2cc3c(-c4ccc(C)cc4)nn(C)c3s2)CC1 ZINC000045357440 563132722 /nfs/dbraw/zinc/13/27/22/563132722.db2.gz HXEWFZXRPYVCFM-INIZCTEOSA-N 0 0 439.585 2.893 1 0 IFAFRN CCn1c2ccccc2c2nnc(S(=O)(=O)CCCn3c4ccccc4[nH]c3=O)nc21 ZINC000045374784 563133611 /nfs/dbraw/zinc/13/36/11/563133611.db2.gz XRSSSUGIVBGONB-UHFFFAOYSA-N 0 0 436.497 2.506 1 0 IFAFRN CCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3cccnc3)nc2C(F)(F)F)cc1 ZINC000049066966 563137294 /nfs/dbraw/zinc/13/72/94/563137294.db2.gz BLSCIUFNHZMMRP-UHFFFAOYSA-N 0 0 447.417 2.845 1 0 IFAFRN COc1ccc([C@@H](CC(=O)[O-])NC(=O)CCCC(=O)Nc2ccc3c(c2)C[NH2+]CC3)cc1 ZINC000058541809 563144335 /nfs/dbraw/zinc/14/43/35/563144335.db2.gz ZNBYKEFOMOGFQE-OAQYLSRUSA-N 0 0 439.512 2.782 1 0 IFAFRN COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(-c4nccs4)cc3)NC(=O)NC1=O)C2 ZINC000058582995 563145164 /nfs/dbraw/zinc/14/51/64/563145164.db2.gz UIYHETGIGOJOLX-QFIPXVFZSA-N 0 0 434.477 2.509 1 0 IFAFRN Fc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(C[C@@H]3CCCO3)CC2)cc1 ZINC000058590564 563145445 /nfs/dbraw/zinc/14/54/45/563145445.db2.gz KMTSJTZWICQBLS-GOTSBHOMSA-N 0 0 436.535 2.747 1 0 IFAFRN CC(=O)Nc1ccc(C(=O)N2CCOC[C@@H]2c2cc(C(=O)NCc3ccccc3)no2)cc1 ZINC000061902332 563147758 /nfs/dbraw/zinc/14/77/58/563147758.db2.gz PDEXQWNTYZKUTA-OAQYLSRUSA-N 0 0 448.479 2.777 3 0 IFAFRN OC[C@@H]1CN(Cc2ccc(Cl)cc2)C[C@H](n2cnc3c2ncnc3NC2CCC2)O1 ZINC000061908168 563148890 /nfs/dbraw/zinc/14/88/90/563148890.db2.gz ZVBHSFURSYPNQX-ZWKOTPCHSA-N 0 0 428.924 2.836 3 0 IFAFRN Cc1ccccc1-c1nnc(Cc2nn(CCN3CCOCC3)c(=O)c3ccccc23)o1 ZINC000064393127 563152791 /nfs/dbraw/zinc/15/27/91/563152791.db2.gz APGGKOYZWHKIEQ-UHFFFAOYSA-N 0 0 431.496 2.678 1 0 IFAFRN Cc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(CCN1CCOCC1)CCC2 ZINC000064454146 563153571 /nfs/dbraw/zinc/15/35/71/563153571.db2.gz GRDPLDYSIKQSRC-JXAWBTAJSA-N 0 0 438.503 2.676 1 0 IFAFRN CCCCCc1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1 ZINC000066066629 563157208 /nfs/dbraw/zinc/15/72/08/563157208.db2.gz JDVJSAMBXSXOKR-RQXATKFSSA-N 0 0 441.977 2.635 1 0 IFAFRN C[C@H](NC(=O)[C@]1(Cc2ccccc2)CCN1C(=O)OCc1ccccc1Cl)C(N)=O ZINC000066076322 563157548 /nfs/dbraw/zinc/15/75/48/563157548.db2.gz MVUXSSMYSMMYMT-OYHNWAKOSA-N 0 0 429.904 2.654 1 0 IFAFRN CCOc1cc2nnc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1 ZINC000066098468 563158006 /nfs/dbraw/zinc/15/80/06/563158006.db2.gz BGGOPMHBZXFXDE-UHFFFAOYSA-N 0 0 442.470 2.901 1 0 IFAFRN COc1ccc(Cc2cn([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3cccc(Cl)c23)c(OC)c1 ZINC000066105172 563158749 /nfs/dbraw/zinc/15/87/49/563158749.db2.gz IBURDAYICISLFF-XYEHWOGUSA-N 0 0 433.888 2.514 1 0 IFAFRN Cn1ccc(-c2nc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)ncc2Cl)n1 ZINC000071334443 563162521 /nfs/dbraw/zinc/16/25/21/563162521.db2.gz MJKVCXQYWZTOGF-UHFFFAOYSA-N 0 0 437.895 2.691 1 0 IFAFRN COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)c2ccccc12 ZINC000072177106 563165863 /nfs/dbraw/zinc/16/58/63/563165863.db2.gz ZNZLHKMRPIURHE-SJSRKZJXSA-N 0 0 444.911 2.608 1 0 IFAFRN CCCS(=O)(=O)Nc1cc(F)c(F)c(C(=O)Nc2cnc3n[nH]c(OC)c3c2)c1F ZINC000072179899 563166674 /nfs/dbraw/zinc/16/66/74/563166674.db2.gz CZWXBVZEFYKNTB-UHFFFAOYSA-N 0 0 443.407 2.788 1 0 IFAFRN COc1ccc([C@@H]2C=C(c3ccccc3)N=C3SC(S(N)(=O)=O)=NN32)cc1OC ZINC000072183988 563167659 /nfs/dbraw/zinc/16/76/59/563167659.db2.gz ABNJJOAZSFXCDN-HNNXBMFYSA-N 0 0 430.511 2.764 1 0 IFAFRN CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(N(C)C)c3c2)c1F ZINC000073200140 563170281 /nfs/dbraw/zinc/17/02/81/563170281.db2.gz RBRLMIRWHYZLCE-UHFFFAOYSA-N 0 0 438.460 2.706 1 0 IFAFRN Cn1cc(NC(=O)c2ccc3cc4n(c3c2)C(C)(C)CNC4=O)nc1C(=O)NC1CCCC1 ZINC000073220974 563170534 /nfs/dbraw/zinc/17/05/34/563170534.db2.gz VMJFJZPFKKPMJU-UHFFFAOYSA-N 0 0 448.527 2.778 1 0 IFAFRN COc1cc2ncnc(Oc3cnn(CC(=O)Nc4ccc(N(C)C)cn4)c3)c2cc1OC ZINC000073222113 563170653 /nfs/dbraw/zinc/17/06/53/563170653.db2.gz DYSDUQPAIATDAA-UHFFFAOYSA-N 0 0 449.471 2.736 1 0 IFAFRN COc1cc(-c2nnc(SC)n2N2C(=O)c3ccccc3C2=O)cc(OC)c1OC ZINC000084726626 563178157 /nfs/dbraw/zinc/17/81/57/563178157.db2.gz DXHDDOCDZPSVHN-UHFFFAOYSA-N 0 0 426.454 2.625 1 0 IFAFRN C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccc(F)cc3)CC2)cc1 ZINC000084740770 563179008 /nfs/dbraw/zinc/17/90/08/563179008.db2.gz FHKFISJKLJDQGA-UHFFFAOYSA-N 0 0 447.488 2.593 1 0 IFAFRN Cc1nc(N)nc(-c2cc(Cl)cnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)n1 ZINC000095560162 563182191 /nfs/dbraw/zinc/18/21/91/563182191.db2.gz QNTWFBRDSGVBHE-UHFFFAOYSA-N 0 0 441.304 2.641 1 0 IFAFRN COc1c(N2CCOCC2)cccc1N1CCN(Cc2ccc(F)cc2Cl)C(=O)C1=O ZINC000095565880 563183396 /nfs/dbraw/zinc/18/33/96/563183396.db2.gz GMXAKWYTPNAAEM-UHFFFAOYSA-N 0 0 447.894 2.700 1 0 IFAFRN CCNc1nc(Nc2cnc(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F ZINC000095571663 563184545 /nfs/dbraw/zinc/18/45/45/563184545.db2.gz XKJJSUJBECZQEP-UHFFFAOYSA-N 0 0 426.399 2.547 1 0 IFAFRN CNc1nc(Nc2ccc(C(=O)N3CCOCC3)c(F)c2OC)ncc1C(F)(F)F ZINC000095575220 563185630 /nfs/dbraw/zinc/18/56/30/563185630.db2.gz VAHWMDOBYWCXJU-UHFFFAOYSA-N 0 0 429.374 2.901 1 0 IFAFRN CNc1nc(Nc2cc(OC)c(C(=O)N3CCOCC3)cc2F)ncc1C(F)(F)F ZINC000095579172 563186983 /nfs/dbraw/zinc/18/69/83/563186983.db2.gz LFPDXQUROLLAAU-UHFFFAOYSA-N 0 0 429.374 2.901 1 0 IFAFRN CCOC(=O)C=C1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 ZINC000095581981 563187812 /nfs/dbraw/zinc/18/78/12/563187812.db2.gz DBKRTDYEMSKJDD-KRWDZBQOSA-N 0 0 429.452 2.532 1 0 IFAFRN O=C1N=C2SC([N+](=O)[O-])=CN2C2=NC(=S)N[C@H](c3c(Cl)cccc3Cl)[C@H]12 ZINC000095585615 563188956 /nfs/dbraw/zinc/18/89/56/563188956.db2.gz AMAAVTIAJSORPS-VHSXEESVSA-N 0 0 428.282 2.958 1 0 IFAFRN COCCC[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCCF ZINC000095601230 563192824 /nfs/dbraw/zinc/19/28/24/563192824.db2.gz ARFCZUGOPLBBRE-OAHLLOKOSA-N 0 0 426.510 2.545 1 0 IFAFRN O=C(CN1CCOCC1)N1CC[C@H]2[C@@H]1c1cc(-c3ccccc3F)ccc1N[C@@H]2CO ZINC000095604298 563193729 /nfs/dbraw/zinc/19/37/29/563193729.db2.gz GQLWPIWMWJFYOF-IHLLOCCUSA-N 0 0 425.504 2.501 1 0 IFAFRN O=C(c1ccccc1F)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1 ZINC000095871588 563194657 /nfs/dbraw/zinc/19/46/57/563194657.db2.gz WHMFVSQRSYIDSS-AOHZBQACSA-N 0 0 431.467 2.699 1 0 IFAFRN Cn1cc(C(=O)NCc2c(=O)c3cccnc3n(-c3ccccc3)c2-c2ncco2)cn1 ZINC000096170099 563195514 /nfs/dbraw/zinc/19/55/14/563195514.db2.gz YXWXHCNPFBTTRB-UHFFFAOYSA-N 0 0 426.436 2.704 1 0 IFAFRN C[C@H]1CCCCCCCCC(=O)O[C@@H]2C[C@@H](O)[C@H](O[C@@H]3C[C@@H](O)[C@H](C)O[C@H]3O1)O[C@H]2C ZINC000096903158 563197518 /nfs/dbraw/zinc/19/75/18/563197518.db2.gz FFZVXMDPVPCSJB-ZRIGRPFNSA-N 0 0 444.565 2.815 1 0 IFAFRN CCN(C)C(=O)N1CCN(C(=S)SCc2cn(Cc3ccc(C)cc3)nn2)CC1 ZINC000096927809 563198278 /nfs/dbraw/zinc/19/82/78/563198278.db2.gz DHCFJPZPRBWFOO-UHFFFAOYSA-N 0 0 432.619 2.842 1 0 IFAFRN Cc1nc(SCC(=O)c2cccc(S(N)(=O)=O)c2)[nH]c(=O)c1Cc1ccccc1 ZINC000096940234 563200137 /nfs/dbraw/zinc/20/01/37/563200137.db2.gz RZGJOMPTDIVYQA-UHFFFAOYSA-N 0 0 429.523 2.704 1 0 IFAFRN O=C([C@@H]1CCCO1)N1CCN(c2c3c(nc4cc(-c5ccc(F)cc5)nn42)CCC3)CC1 ZINC000004355447 132271639 /nfs/dbraw/zinc/27/16/39/132271639.db2.gz YLPLDTXBKRCIJL-NRFANRHFSA-N 0 0 435.503 2.852 3 0 IFAFRN O=C([C@H]1CCCO1)N1CCN(c2c3c(nc4cc(-c5ccc(F)cc5)nn42)CCC3)CC1 ZINC000004355448 132271657 /nfs/dbraw/zinc/27/16/57/132271657.db2.gz YLPLDTXBKRCIJL-OAQYLSRUSA-N 0 0 435.503 2.852 3 0 IFAFRN O=C(c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)c1)N1CCN(c2ccccc2)CC1 ZINC000013298067 132346327 /nfs/dbraw/zinc/34/63/27/132346327.db2.gz JDCBJHNAWMIKLP-WKZKVMAPSA-N 0 0 427.504 2.961 1 0 IFAFRN COC(=O)[C@H]1[C@H](c2ccc(Br)cc2)Nc2nnc(C(F)(F)F)n2[C@@]1(C)O ZINC000015953184 518017627 /nfs/dbraw/zinc/01/76/27/518017627.db2.gz NIVZTNPERHLOPR-BFVZDQMLSA-N 0 0 435.200 2.680 1 0 IFAFRN O=C([O-])C[N@@H+]1CCCC[C@H]1CNC(=O)c1cc(OCC(F)F)ccc1OCC(F)F ZINC000021986324 527607416 /nfs/dbraw/zinc/60/74/16/527607416.db2.gz LNOBWGIWSIHCBO-LBPRGKRZSA-N 0 0 436.402 2.643 2 0 IFAFRN COc1cc2nc(N3CCN(C(=O)CCC(=O)c4ccccc4)CC3)nc(N)c2cc1OC ZINC000000601650 562918655 /nfs/dbraw/zinc/91/86/55/562918655.db2.gz FTDBTBLFOYBMNU-UHFFFAOYSA-N 0 0 449.511 2.541 1 0 IFAFRN COC(=O)[C@@](Cc1ccc2c(c1)OCO2)(NC(=O)c1ccccc1)P(=O)(OC)OC ZINC000001626664 562923334 /nfs/dbraw/zinc/92/33/34/562923334.db2.gz SKONUVMCTZPLQM-FQEVSTJZSA-N 0 0 435.369 2.743 1 0 IFAFRN COC(=O)[C@H]1CCC(=O)N1[C@H](c1ccc(OC)cc1)c1cc(OC)c(OC)c(OC)c1 ZINC000001645063 562923609 /nfs/dbraw/zinc/92/36/09/562923609.db2.gz QAKWKFBDSZKEDA-DYESRHJHSA-N 0 0 429.469 2.974 3 0 IFAFRN COc1cc([C@H]2c3cc(OC)c(OC)c(O)c3C(=O)[C@@H]3CCC(=O)N32)cc(OC)c1OC ZINC000001654657 562923968 /nfs/dbraw/zinc/92/39/68/562923968.db2.gz RLOKLHMSZGDOPT-DJJJIMSYSA-N 0 0 443.452 2.712 1 0 IFAFRN CCOC(=O)c1sc2nc(CC(=O)OC)nc(N(C)CCc3ccccn3)c2c1C ZINC000002477341 562928160 /nfs/dbraw/zinc/92/81/60/562928160.db2.gz PGKAARLNTVQLAX-UHFFFAOYSA-N 0 0 428.514 2.966 3 0 IFAFRN CCC[C@H](C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N ZINC000004400146 562943236 /nfs/dbraw/zinc/94/32/36/562943236.db2.gz PTXCPCLVLNOEHC-CQSZACIVSA-N 0 0 449.602 2.756 3 0 IFAFRN CCN1c2cc(C(=O)NCCCN3CCCC3=O)ccc2[S@](=O)c2ccccc2C1=O ZINC000006577877 562947868 /nfs/dbraw/zinc/94/78/68/562947868.db2.gz CZQLXSBTIJIQLJ-HKBQPEDESA-N 0 0 439.537 2.576 3 0 IFAFRN O=C(CNS(=O)(=O)c1ccc(Br)s1)N[C@@H]1CCCc2ccccc21 ZINC000008661378 562960347 /nfs/dbraw/zinc/96/03/47/562960347.db2.gz VOYMPRYJCBFSPV-CYBMUJFWSA-N 0 0 429.361 2.983 3 0 IFAFRN CC/C=C/C(=O)N1C[C@@]2(CC(c3cccc(NC(=O)c4ccccc4)c3)=NO2)C[C@@H]1C(N)=O ZINC000008774793 562964057 /nfs/dbraw/zinc/96/40/57/562964057.db2.gz VWPKVRXVQKEOGN-HDNJOSNOSA-N 0 0 446.507 2.855 3 0 IFAFRN Cc1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c1 ZINC000009432348 562970695 /nfs/dbraw/zinc/97/06/95/562970695.db2.gz YAQQQBAJVYIBMA-UHFFFAOYSA-N 0 0 443.525 2.674 3 0 IFAFRN CC(=O)c1ccccc1-c1ccc2c(c1)C[C@@H](CNC(=O)C[C@@H]1C[C@@H](C)NC(=S)N1)O2 ZINC000012028834 562980422 /nfs/dbraw/zinc/98/04/22/562980422.db2.gz XOUMYVLOMXEOAJ-CCKFTAQKSA-N 0 0 437.565 2.991 1 0 IFAFRN Cc1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3c[nH]cn3)C2)ccc1Br ZINC000013132224 562985018 /nfs/dbraw/zinc/98/50/18/562985018.db2.gz MWSBNSSTYFLTGD-LBPRGKRZSA-N 0 0 427.324 2.520 3 0 IFAFRN Cc1ccc(C)c(N(CC(=O)NC[C@@H]2CCCO2)C(=O)CCC(=O)Nc2nccs2)c1 ZINC000013151098 562985425 /nfs/dbraw/zinc/98/54/25/562985425.db2.gz ZMGUEDVOTHJWED-KRWDZBQOSA-N 0 0 444.557 2.807 3 0 IFAFRN C/C=C\C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)CCCCC)C3)c1 ZINC000013478629 562989140 /nfs/dbraw/zinc/98/91/40/562989140.db2.gz XETOSRAZIGCGML-ZZNNGPOYSA-N 0 0 426.517 2.731 3 0 IFAFRN CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C ZINC000013488651 562989674 /nfs/dbraw/zinc/98/96/74/562989674.db2.gz KCUIKGJJXJVGBL-PCCBWWKXSA-N 0 0 432.561 2.820 1 0 IFAFRN CCNc1cnc(-c2cccs2)n(CC(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c1=O ZINC000013516107 562991041 /nfs/dbraw/zinc/99/10/41/562991041.db2.gz JPCPBCLMBUCKBM-AWEZNQCLSA-N 0 0 430.452 2.676 1 0 IFAFRN CC[C@@H](CO)Nc1nc2c(nc(NCCCO)n2C(C)C)c(NCc2ccccc2)n1 ZINC000013538310 562992598 /nfs/dbraw/zinc/99/25/98/562992598.db2.gz OJRTVAGTPUZAKG-KRWDZBQOSA-N 0 0 427.553 2.996 1 0 IFAFRN CC(=O)c1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)cc1 ZINC000013588918 562996130 /nfs/dbraw/zinc/99/61/30/562996130.db2.gz AKBFRMUPYJQUON-UHFFFAOYSA-N 0 0 437.525 2.684 1 0 IFAFRN Nc1nc(NC[C@H]2CCCN2Cc2c(F)ccc(F)c2F)nc2nc(-c3ccco3)nn21 ZINC000013612490 562998054 /nfs/dbraw/zinc/99/80/54/562998054.db2.gz NQVUXEIPELMACW-LLVKDONJSA-N 0 0 444.421 2.855 1 0 IFAFRN COc1ccc(CN2CCN(C(=O)c3cc4cc(O)ccc4[nH]3)CC2)c(OC)c1OC ZINC000013652181 562999287 /nfs/dbraw/zinc/99/92/87/562999287.db2.gz CSQOULHQEUOMAY-UHFFFAOYSA-N 0 0 425.485 2.857 1 0 IFAFRN O=c1cc(N2CCOCC2)oc2cc(OCCS(=O)(=O)Cc3ccccc3)ccc12 ZINC000013677049 563000679 /nfs/dbraw/zinc/00/06/79/563000679.db2.gz UXRSRHKUMRJIDW-UHFFFAOYSA-N 0 0 429.494 2.623 1 0 IFAFRN CC(C)(C)[NH2+]C[C@H](O)COc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)[O-])cc1 ZINC000013731003 563001819 /nfs/dbraw/zinc/00/18/19/563001819.db2.gz CDHVLQSLOGCKJZ-FPOVZHCZSA-N 0 0 444.528 2.737 1 0 IFAFRN CCCc1nc(CO)n2[nH]c(=O)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013737980 563002703 /nfs/dbraw/zinc/00/27/03/563002703.db2.gz SCRQVKNUUSRLKG-UHFFFAOYSA-N 0 0 442.483 2.713 1 0 IFAFRN COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1ccccc1)N2S(=O)(=O)c1ccccc1 ZINC000013738788 563002893 /nfs/dbraw/zinc/00/28/93/563002893.db2.gz KRGHLHQHADXBHK-OJAHFUOMSA-N 0 0 429.494 2.627 1 0 IFAFRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@H]1c2ccccc2C[C@H]1O ZINC000013740244 563002995 /nfs/dbraw/zinc/00/29/95/563002995.db2.gz KUSKLLYLEMXVPL-QXUYBEEESA-N 0 0 440.540 2.648 1 0 IFAFRN COc1cc2c(c(C(C)C)c1)C(=O)N(COc1cc(=O)n(C)c3ccccc13)S2(=O)=O ZINC000013744341 563003674 /nfs/dbraw/zinc/00/36/74/563003674.db2.gz MQAMJBWHBAKNTI-UHFFFAOYSA-N 0 0 442.493 2.852 1 0 IFAFRN NC(=[NH2+])c1ccc2oc(C(=O)N3CCC[C@H]3C(=O)N[C@H](CC(=O)[O-])c3ccccc3)cc2c1 ZINC000013776153 563005862 /nfs/dbraw/zinc/00/58/62/563005862.db2.gz XYCWCOIUUFRLCR-MSOLQXFVSA-N 0 0 448.479 2.654 1 0 IFAFRN NC(=[NH2+])N1CCc2ccc(O[C@@H](C(=O)[O-])c3ccc(OC4CCOCC4)cc3)cc2C1 ZINC000013782201 563006720 /nfs/dbraw/zinc/00/67/20/563006720.db2.gz ZLUVBHBXQYRUJC-OAQYLSRUSA-N 0 0 425.485 2.701 1 0 IFAFRN CCCCc1cc2c(cn1)=C(OC(=O)c1ccc(Cl)nc1)[C@](C)(OC(=O)CC)C(=O)C=2 ZINC000013817882 563009636 /nfs/dbraw/zinc/00/96/36/563009636.db2.gz IPPVJLGZHOTZDK-HSZRJFAPSA-N 0 0 442.899 2.513 1 0 IFAFRN CC(C)C[C@H](NC(=O)CCSc1cccc2ccccc21)C(=O)N[C@H]1CC(=O)O[C@H]1O ZINC000013819135 563009776 /nfs/dbraw/zinc/00/97/76/563009776.db2.gz DOIAAMNEXGWYFQ-IUKKYPGJSA-N 0 0 444.553 2.603 1 0 IFAFRN CC(C)C[C@H](NC(=O)CCSc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000013819138 563009835 /nfs/dbraw/zinc/00/98/35/563009835.db2.gz NERMQYMDDXNPRD-YDHSSHFGSA-N 0 0 444.553 2.603 1 0 IFAFRN CCCCc1nnc(S(C)(=O)=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013825664 563010470 /nfs/dbraw/zinc/01/04/70/563010470.db2.gz AAXLFCQNXVFETP-UHFFFAOYSA-N 0 0 437.529 2.920 1 0 IFAFRN OC[C@@H]1COC[C@@H](CN2CCN(C3=Nc4ccccc4Sc4ccccc43)CC2)O1 ZINC000013861688 563012779 /nfs/dbraw/zinc/01/27/79/563012779.db2.gz FISAHGXZGIYRLA-QZTJIDSGSA-N 0 0 425.554 2.623 1 0 IFAFRN COC(=O)C[C@H]([C@@H](C(=O)OCc1ccccc1)[C@@H](C)O)N1C(=O)OC[C@@H]1c1ccccc1 ZINC000017216246 563021761 /nfs/dbraw/zinc/02/17/61/563021761.db2.gz KETIUJUPFPSRLV-ZEFBCVDJSA-N 0 0 441.480 2.852 1 0 IFAFRN CC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)[C@H](C)N2CCOCC2)C3)s1 ZINC000020109533 563023715 /nfs/dbraw/zinc/02/37/15/563023715.db2.gz CBEMCKKWNKOGTB-GUYCJALGSA-N 0 0 432.517 2.897 1 0 IFAFRN Cc1c(C(=O)NCC(C)(C)N2CCOCC2)cnn1-c1ncc2c(n1)-c1ccccc1CC2 ZINC000020255088 563024221 /nfs/dbraw/zinc/02/42/21/563024221.db2.gz XXKOHLFLHUEADK-UHFFFAOYSA-N 0 0 446.555 2.577 1 0 IFAFRN COc1cc2nc(N3CCN(C(=O)/C(F)=C/c4ccccc4)CC3)nc(N)c2cc1OC ZINC000025963951 563027691 /nfs/dbraw/zinc/02/76/91/563027691.db2.gz OJVQDVDDAFKCSK-ATVHPVEESA-N 0 0 437.475 2.888 1 0 IFAFRN COc1cc2c(cc1OC)[C@H](COCCN1CCN(c3ccccn3)CC1)OCCC2 ZINC000026003661 563028240 /nfs/dbraw/zinc/02/82/40/563028240.db2.gz YFAZKIKYVHZFGA-QHCPKHFHSA-N 0 0 427.545 2.942 1 0 IFAFRN O=C(N[C@@H](Cc1ccccc1)CN1CCN(c2nsnc2Cl)CC1)c1ccccn1 ZINC000026012545 563028457 /nfs/dbraw/zinc/02/84/57/563028457.db2.gz ZHPWXFYDIKHBRN-KRWDZBQOSA-N 0 0 442.976 2.750 1 0 IFAFRN CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC)c3c1c2CCS3 ZINC000026393686 563031714 /nfs/dbraw/zinc/03/17/14/563031714.db2.gz OCRGXBOKPGEFOC-QHCPKHFHSA-N 0 0 436.489 2.736 1 0 IFAFRN CC(C)(C)c1nc2c(nnn2Cc2ccccc2Cl)c(NCCN2CCOCC2)n1 ZINC000026417235 563031928 /nfs/dbraw/zinc/03/19/28/563031928.db2.gz VHTFUJCCGOFUFU-UHFFFAOYSA-N 0 0 429.956 2.965 3 0 IFAFRN Cc1cccc2c1O[P@](=O)(OC[C@H]1C=C[C@H](n3cnc4c3nc(N)[nH]c4=O)C1)OC2 ZINC000026672778 563035370 /nfs/dbraw/zinc/03/53/70/563035370.db2.gz LHGAUFVMLCRJDH-MJHHZFCRSA-N 0 0 429.373 2.861 1 0 IFAFRN CC(=O)c1ccc(OCCCN2CC[C@H](NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C2)cc1 ZINC000026818893 563036805 /nfs/dbraw/zinc/03/68/05/563036805.db2.gz JWVSNNPXFZNTNU-APWZRJJASA-N 0 0 433.549 2.762 1 0 IFAFRN C[S@@](=O)c1nccc(-c2c(-c3ccc(F)cc3)ncn2CCCN2CCOCC2)n1 ZINC000026833138 563037220 /nfs/dbraw/zinc/03/72/20/563037220.db2.gz OAGKJAFFWNYRCK-PMERELPUSA-N 0 0 429.521 2.606 1 0 IFAFRN O=C(CCCOc1ccc2c(c1)CN1CC(=O)NC1=N2)N(CCCCO)C1CCCCC1 ZINC000026943554 563037989 /nfs/dbraw/zinc/03/79/89/563037989.db2.gz ZKKKIYRDQBHBMM-UHFFFAOYSA-N 0 0 442.560 2.712 1 0 IFAFRN COCCN(C(=O)CCCOc1ccc2c(c1)CN1CC(=O)N=C1N2)C1CCCCC1 ZINC000026950226 563038131 /nfs/dbraw/zinc/03/81/31/563038131.db2.gz PPRNLQSVZGPZMA-UHFFFAOYSA-N 0 0 428.533 2.777 1 0 IFAFRN COc1ccc([S@](=O)[C@@H]2CC(=O)O[C@@H](C)CCCC=C[C@@H]3C[C@H](O)C[C@H]3[C@@H]2O)cc1 ZINC000027073775 563039003 /nfs/dbraw/zinc/03/90/03/563039003.db2.gz LNLIDCISFIYWLB-SKAUINPKSA-N 0 0 436.570 2.981 1 0 IFAFRN CCO[C@@H]1c2c(nc3ccc(O)cc3c2CC)-c2cc3c(c(=O)n21)COC(=O)[C@]3(O)CC ZINC000027192890 563040413 /nfs/dbraw/zinc/04/04/13/563040413.db2.gz YRMLKLVDUZLNSL-VWNXMTODSA-N 0 0 436.464 2.883 1 0 IFAFRN CCNC(=O)C(=O)[C@H](CC)NC(=O)[C@@H](CC(C)C)NC(=O)Cc1cccc2ccccc21 ZINC000027327017 563041622 /nfs/dbraw/zinc/04/16/22/563041622.db2.gz XWPMWIRSEUHFET-LEWJYISDSA-N 0 0 439.556 2.513 1 0 IFAFRN Nc1ccc([C@H]2CN(c3c(F)cc4c(=O)c(C(=O)[O-])cn(C5CC5)c4c3F)C[C@H]2[NH3+])cc1 ZINC000027409654 563041833 /nfs/dbraw/zinc/04/18/33/563041833.db2.gz DHEIORAGGLVSDE-CRAIPNDOSA-N 0 0 440.450 2.826 1 0 IFAFRN [NH3+][C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@@H]1c1ccc(F)cc1 ZINC000027410875 563041907 /nfs/dbraw/zinc/04/19/07/563041907.db2.gz GWMPMXXJEAVCDZ-CRAIPNDOSA-N 0 0 426.423 2.639 1 0 IFAFRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@@H]1c2ccccc2C[C@@H]1O ZINC000027517888 563042518 /nfs/dbraw/zinc/04/25/18/563042518.db2.gz KUSKLLYLEMXVPL-VVSUKSJXSA-N 0 0 440.540 2.648 1 0 IFAFRN COC(=O)c1c(N2CCOCC2)c(-c2ccc(Cl)cc2)cn1C(=O)N1CCOCC1 ZINC000027768538 563047138 /nfs/dbraw/zinc/04/71/38/563047138.db2.gz FVLIFKSXNCCEJF-UHFFFAOYSA-N 0 0 433.892 2.732 1 0 IFAFRN CCc1cc2c(s1)Nc1ccc(S(=O)(=O)N(C)C)cc1N=C2N1CCN(C)CC1 ZINC000027992044 563048997 /nfs/dbraw/zinc/04/89/97/563048997.db2.gz NNJWKSGFDHUWPA-UHFFFAOYSA-N 0 0 433.603 2.944 1 0 IFAFRN CC(=O)NC[C@H]1CN(c2ccc(-n3ccc(NC(=O)OC(C)(C)C)n3)c(F)c2)C(=O)O1 ZINC000028094577 563050395 /nfs/dbraw/zinc/05/03/95/563050395.db2.gz AHIDLNLXWGYYIZ-AWEZNQCLSA-N 0 0 433.440 2.820 1 0 IFAFRN C[S@@](=O)CCN1C(=O)[C@@H](NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21 ZINC000028818222 563064991 /nfs/dbraw/zinc/06/49/91/563064991.db2.gz ITZHANABIRXRJA-POXGOYDTSA-N 0 0 435.958 2.949 1 0 IFAFRN CCS(=O)(=O)CCCn1c(Cn2c3cnccc3n(C3CC3)c2=O)nc2ccccc21 ZINC000028820891 563065313 /nfs/dbraw/zinc/06/53/13/563065313.db2.gz NXXXNNQCMNNNRX-UHFFFAOYSA-N 0 0 439.541 2.756 1 0 IFAFRN COc1ccc(CN2CCc3cc(OC)c(OC)cc3C2)c2cc(C(=O)NCCO)oc21 ZINC000028878051 563067742 /nfs/dbraw/zinc/06/77/42/563067742.db2.gz PPZVXGFCJBVSNP-UHFFFAOYSA-N 0 0 440.496 2.739 1 0 IFAFRN C[C@H](O)CN(C)Cc1cc2c(s1)n(C)cc(C(=O)NCc1ccc(Cl)cc1)c2=O ZINC000028901653 563069108 /nfs/dbraw/zinc/06/91/08/563069108.db2.gz SHTWNFWCUXHAJL-ZDUSSCGKSA-N 0 0 433.961 2.996 1 0 IFAFRN CC[C@H](C)CC(=O)O[C@H]1C=C2C(COC(C)=O)=CO[C@@H](OC(=O)C=C(C)C)[C@@H]2[C@@]12CO2 ZINC000028972676 563071321 /nfs/dbraw/zinc/07/13/21/563071321.db2.gz KLQIXIQHWLZXBE-CWDKFGSUSA-N 0 0 434.485 2.972 1 0 IFAFRN O=C(Nc1n[nH]c2nc(N3CCN(C(=O)c4ccc(F)cc4F)CC3)c(F)cc12)C1CC1 ZINC000028975952 563071415 /nfs/dbraw/zinc/07/14/15/563071415.db2.gz VTFULAXKPDQEPV-UHFFFAOYSA-N 0 0 444.417 2.686 1 0 IFAFRN COc1cc(N)c(Br)cc1C(=O)NC[C@H]1CN(Cc2ccccc2)CCO1 ZINC000029213036 563076597 /nfs/dbraw/zinc/07/65/97/563076597.db2.gz PJQUWSVFXOLCMD-HNNXBMFYSA-N 0 0 434.334 2.671 1 0 IFAFRN CCOc1ccc(-c2ccc(OC[C@@H](CN3C(=O)NC(C)(C)C3=O)N(O)C=O)cc2)cc1 ZINC000029328296 563078105 /nfs/dbraw/zinc/07/81/05/563078105.db2.gz GTNUMHYGLZBCGR-GOSISDBHSA-N 0 0 441.484 2.678 1 0 IFAFRN COc1ccc(-c2ccc(OC[C@H](CN3C(=O)N(C)C(C)(C)C3=O)N(O)C=O)cc2)cc1 ZINC000029341082 563078501 /nfs/dbraw/zinc/07/85/01/563078501.db2.gz NOJIQYLBNRETQN-SFHVURJKSA-N 0 0 441.484 2.630 1 0 IFAFRN Cc1cccc2c1O[P@](=O)(OC[C@@H]1C[C@@H](F)[C@@H](n3cnc4c3nc[nH]c4=O)O1)OC2 ZINC000029389796 563078918 /nfs/dbraw/zinc/07/89/18/563078918.db2.gz IYKVVAGXWCLMQP-OEZRASITSA-N 0 0 436.336 2.788 1 0 IFAFRN COCC(=O)OCO/C(c1cccs1)=C1\c2cc(F)c(Cl)cc2N(C(N)=O)C1=O ZINC000029470323 563080590 /nfs/dbraw/zinc/08/05/90/563080590.db2.gz SAXWXKPOPPKMEG-FOCLMDBBSA-N 0 0 440.836 2.998 1 0 IFAFRN COc1ccc(-n2nc3c(NC(=O)c4ccccc4)nc4c(N)cccc4n3c2=O)cc1 ZINC000034800782 563087327 /nfs/dbraw/zinc/08/73/27/563087327.db2.gz JCJKDJKCTJXHPY-UHFFFAOYSA-N 0 0 426.436 2.877 1 0 IFAFRN C[C@@H]1CN(C(=O)C(=O)c2c[nH]c3c2nccc3-c2ncco2)CCN1C(=O)c1ccccc1 ZINC000034821171 563088165 /nfs/dbraw/zinc/08/81/65/563088165.db2.gz JRWYJVICDAOUJV-OAHLLOKOSA-N 0 0 443.463 2.774 1 0 IFAFRN Cc1cc(N2CCCC[C@@H]2CC(=O)NCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1 ZINC000035272709 563089696 /nfs/dbraw/zinc/08/96/96/563089696.db2.gz SAKNCIOIYNBASO-GOSISDBHSA-N 0 0 434.500 2.765 1 0 IFAFRN O=C(c1ccc(C=Cc2cc(-c3cc4c(nc[nH]c4=O)[nH]3)ccn2)cc1)N1CCOCC1 ZINC000035286011 563089829 /nfs/dbraw/zinc/08/98/29/563089829.db2.gz DSHFYIZZAXPSDI-ZZXKWVIFSA-N 0 0 427.464 2.956 1 0 IFAFRN Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4cncnc4)nc4ccccc43)CC2)cc1 ZINC000036382076 563093830 /nfs/dbraw/zinc/09/38/30/563093830.db2.gz RYZVVVCHFUPSPU-UHFFFAOYSA-N 0 0 446.536 2.906 1 0 IFAFRN C[C@H](NC(=O)c1[nH]cnc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1 ZINC000036388206 563094809 /nfs/dbraw/zinc/09/48/09/563094809.db2.gz LKFNNZJNUPGQIF-HNNXBMFYSA-N 0 0 427.505 2.594 3 0 IFAFRN CC(C)CCn1c2ccccc2nc1Cn1c2ccccc2n(S(=O)(=O)N(C)C)c1=O ZINC000038142851 563096173 /nfs/dbraw/zinc/09/61/73/563096173.db2.gz KFNGMMAPJNGNHU-UHFFFAOYSA-N 0 0 441.557 2.902 1 0 IFAFRN COc1ccc([C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)C[C@H]2[NH3+])cc1 ZINC000038656469 563098146 /nfs/dbraw/zinc/09/81/46/563098146.db2.gz GHJQPYXMXWLRCK-QFBILLFUSA-N 0 0 438.459 2.508 1 0 IFAFRN CC[NH2+]C[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)C1 ZINC000038841022 563098434 /nfs/dbraw/zinc/09/84/34/563098434.db2.gz VJYQAJRYRDRRCI-GFCCVEGCSA-N 0 0 446.429 2.937 1 0 IFAFRN [NH3+][C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@H]1c1ccc(F)cc1 ZINC000038906586 563098504 /nfs/dbraw/zinc/09/85/04/563098504.db2.gz GWMPMXXJEAVCDZ-MAUKXSAKSA-N 0 0 426.423 2.639 1 0 IFAFRN Cc1ncc(-c2ccnc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3)n2)n1C(C)C ZINC000038994180 563098728 /nfs/dbraw/zinc/09/87/28/563098728.db2.gz PVTKDXZNSUHUMO-UHFFFAOYSA-N 0 0 435.532 2.614 1 0 in-vivo IFAFRN CC1(C)C[C@]2(CN(Cc3ccc(NS(C)(=O)=O)cc3)C(=O)CO2)c2ccccc2O1 ZINC000040391747 563099842 /nfs/dbraw/zinc/09/98/42/563099842.db2.gz KPARAMDBOSMEEA-QFIPXVFZSA-N 0 0 430.526 2.874 1 0 IFAFRN CC(=O)c1ccc(-n2c(-c3ccccc3)csc2=NC(=O)c2cc(=O)[nH]c(=O)[nH]2)cc1 ZINC000040409138 563101562 /nfs/dbraw/zinc/10/15/62/563101562.db2.gz GVPNYFUOXSECLJ-LVWGJNHUSA-N 0 0 432.461 2.526 1 0 IFAFRN CNC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C ZINC000040567774 563105127 /nfs/dbraw/zinc/10/51/27/563105127.db2.gz MPTVYBQTBOJQJK-FBCTZMOOSA-N 0 0 431.485 2.573 1 0 IFAFRN COC(=O)[C@H](NC(=O)c1ccccc1)c1ccc(OC)c(I)c1 ZINC000040584555 563105364 /nfs/dbraw/zinc/10/53/64/563105364.db2.gz KZGNVWOLJFURSX-OAHLLOKOSA-N 0 0 425.222 2.944 1 0 IFAFRN Cc1cccc2c1O[P@](=O)(OC[C@H]1C[C@H](F)[C@H](n3cnc4c3nc[nH]c4=O)O1)OC2 ZINC000040662895 563105811 /nfs/dbraw/zinc/10/58/11/563105811.db2.gz IYKVVAGXWCLMQP-DZUGXIEZSA-N 0 0 436.336 2.788 1 0 IFAFRN CN(c1c2c(c(O)c3ncc(Cc4ccc(F)cc4)cc31)C(=O)N(C)C2)S(C)(=O)=O ZINC000040863355 563108451 /nfs/dbraw/zinc/10/84/51/563108451.db2.gz ACGUPURFNDYXDD-UHFFFAOYSA-N 0 0 429.473 2.652 1 0 IFAFRN CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)[C@H](O)C2 ZINC000040864052 563108558 /nfs/dbraw/zinc/10/85/58/563108558.db2.gz VKSSJQWARREZDB-IDHHARJASA-N 0 0 447.523 2.739 1 0 IFAFRN Cc1ccc2ccc(C(=O)NCCNC(=O)c3ccc4ccc(C)nc4c3O)c(O)c2n1 ZINC000040878743 563109651 /nfs/dbraw/zinc/10/96/51/563109651.db2.gz UKXQYSHUMMRKCJ-UHFFFAOYSA-N 0 0 430.464 2.971 1 0 IFAFRN CC(=O)N1CCC(Oc2cc3cnccc3cc2-c2ccc(S(N)(=O)=O)cc2)CC1 ZINC000040937420 563112946 /nfs/dbraw/zinc/11/29/46/563112946.db2.gz VNYNKUYRGDBEEL-UHFFFAOYSA-N 0 0 425.510 2.939 1 0 IFAFRN COCCNC(=O)c1ccc(-c2c(N)c(C(=O)c3ccc(F)cc3F)cc[n+]2[O-])c(C)c1 ZINC000043019472 563116998 /nfs/dbraw/zinc/11/69/98/563116998.db2.gz PCHZHSHXKCIBNG-UHFFFAOYSA-N 0 0 441.434 2.763 1 0 IFAFRN CCOC(=O)C1=C(C)N[C@@H](OC)N(CC(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(O)cc1 ZINC000043066093 563117867 /nfs/dbraw/zinc/11/78/67/563117867.db2.gz SZDRIMLSGMYDSU-ISKFKSNPSA-N 0 0 440.496 2.997 1 0 IFAFRN CNc1cc(-c2cc[nH]n2)ccc1C(=O)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C ZINC000043067053 563117952 /nfs/dbraw/zinc/11/79/52/563117952.db2.gz ROSKLIXFNYXZCF-MRXNPFEDSA-N 0 0 431.496 2.674 1 0 IFAFRN COc1cc(-c2cc[nH]n2)ccc1C(=O)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C ZINC000043075152 563118214 /nfs/dbraw/zinc/11/82/14/563118214.db2.gz RVYWLAFJFCKXAG-MRXNPFEDSA-N 0 0 432.480 2.641 1 0 IFAFRN CSc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 ZINC000043131353 563119060 /nfs/dbraw/zinc/11/90/60/563119060.db2.gz XJDJYLNJNLGAEM-OBKDMQGPSA-N 0 0 426.987 2.884 1 0 IFAFRN CC(C)OC(=O)N1CCC(Oc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)CC1 ZINC000043202408 563119429 /nfs/dbraw/zinc/11/94/29/563119429.db2.gz FZWDBBMILHMWQZ-UHFFFAOYSA-N 0 0 434.514 2.629 1 0 IFAFRN COc1ccc([C@H]2OC(c3cc(OC)c(OC)c(OC)c3)=NN2C(C)=O)cc1OC(C)=O ZINC000045245564 563126581 /nfs/dbraw/zinc/12/65/81/563126581.db2.gz BCGUXEJRYGTIIU-JOCHJYFZSA-N 0 0 444.440 2.885 1 0 IFAFRN CCOc1ccc(CCN2C(=O)N(NS(C)(=O)=O)C[C@@H]2c2ccc(OC)cc2)cc1 ZINC000045260171 563127644 /nfs/dbraw/zinc/12/76/44/563127644.db2.gz DOXOKPQJRJQUKI-HXUWFJFHSA-N 0 0 433.530 2.580 1 0 IFAFRN Brc1ccc2c(c1)-c1nncn1Cc1c(I)ncn1-2 ZINC000045261808 563127849 /nfs/dbraw/zinc/12/78/49/563127849.db2.gz LTEBSFSMLJAUDM-UHFFFAOYSA-N 0 0 428.031 2.860 1 0 IFAFRN CCOC(=O)[C@H](CC)N1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21 ZINC000045286050 563128318 /nfs/dbraw/zinc/12/83/18/563128318.db2.gz SPIQHPCAUPKLPA-HNNXBMFYSA-N 0 0 430.432 2.637 1 0 IFAFRN CCn1nnc2c1nc(-c1ccc(NC(=O)Nc3ccncc3)cc1)nc2N1CCOCC1 ZINC000045337932 563131665 /nfs/dbraw/zinc/13/16/65/563131665.db2.gz VPLAAHHOBJVHMP-UHFFFAOYSA-N 0 0 445.487 2.784 1 0 IFAFRN O=C(NC[C@H](O)c1ccccc1)c1ccc(N2CCC3(Cc4ccccc4C3=O)CC2)nn1 ZINC000045350642 563132283 /nfs/dbraw/zinc/13/22/83/563132283.db2.gz VNTNEWYQZVBSIS-QFIPXVFZSA-N 0 0 442.519 2.966 1 0 IFAFRN Nc1nc2sccc2c(N2CCN(C(=O)COc3ccc(Br)cc3)CC2)n1 ZINC000045364694 563132984 /nfs/dbraw/zinc/13/29/84/563132984.db2.gz BCYUTHQKAUBIKD-UHFFFAOYSA-N 0 0 448.346 2.764 1 0 IFAFRN CC(=O)N1CCC(C(=O)N2Cc3c(NC(=O)c4ccc(F)cc4)n[nH]c3C2(C)C)CC1 ZINC000045367541 563133132 /nfs/dbraw/zinc/13/31/32/563133132.db2.gz SLPVPGYVCSWHFM-UHFFFAOYSA-N 0 0 427.480 2.637 1 0 IFAFRN C[C@@H](CN1CCN(c2ncccn2)CC1)NC(=O)c1cc2c(-c3ccccc3)nn(C)c2o1 ZINC000045368093 563133236 /nfs/dbraw/zinc/13/32/36/563133236.db2.gz NHHOPGGRIJFZHR-KRWDZBQOSA-N 0 0 445.527 2.564 1 0 IFAFRN O=C(c1c2cc(Cl)c(Cl)cc2n([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1Cl)C(F)(F)F ZINC000049020041 563135576 /nfs/dbraw/zinc/13/55/76/563135576.db2.gz STPOFQBEBXSRKU-PYUPQCDSSA-N 0 0 448.608 2.958 1 0 IFAFRN Nc1nc(=O)n([C@H]2CC[C@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)C2)cc1F ZINC000049036646 563136495 /nfs/dbraw/zinc/13/64/95/563136495.db2.gz YOOUBZAMNALQIB-IRXDYDNUSA-N 0 0 428.489 2.704 1 0 IFAFRN O=S(=O)([O-])CCC[NH2+]C[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21 ZINC000049050696 563136866 /nfs/dbraw/zinc/13/68/66/563136866.db2.gz FKWJERRBVKVXJN-INIZCTEOSA-N 0 0 441.546 2.946 1 0 IFAFRN CC(=O)OC[C@H]1O[C@H](n2c(Cl)c(C(C)=O)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O ZINC000049792553 563139887 /nfs/dbraw/zinc/13/98/87/563139887.db2.gz PLUSJTHOGCKCFJ-MMTVNHQJSA-N 0 0 436.675 2.986 1 0 IFAFRN O=C(c1cc[n+]([O-])cc1)N1CCC[C@@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 ZINC000055225144 563142406 /nfs/dbraw/zinc/14/24/06/563142406.db2.gz SVJIEKNSMHDHCS-HXUWFJFHSA-N 0 0 434.462 2.766 3 0 IFAFRN COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3S(=O)(=O)c1ccccc1 ZINC000058632964 563145894 /nfs/dbraw/zinc/14/58/94/563145894.db2.gz GTKIJKRXGXRCQI-DXIQSLLYSA-N 0 0 442.537 2.755 1 0 IFAFRN Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(F)c2)C1 ZINC000059545800 563146644 /nfs/dbraw/zinc/14/66/44/563146644.db2.gz VVAJTIPBZKRLDC-SLZMIMFISA-N 0 0 436.509 2.694 1 0 IFAFRN Cc1c(C(=O)NCc2ccc3c(c2)OCCO3)sc(=O)n1Cc1ccc2c(c1)OCO2 ZINC000061897462 563147593 /nfs/dbraw/zinc/14/75/93/563147593.db2.gz ASGREAXNLFTIFU-UHFFFAOYSA-N 0 0 440.477 2.696 3 0 IFAFRN CCc1nc2ccc(C(=O)Nc3ccc4c(c3)OCC(=O)N4)cn2c1N(CC)CCOC ZINC000061904841 563148214 /nfs/dbraw/zinc/14/82/14/563148214.db2.gz LUGJHSUILJYOAO-UHFFFAOYSA-N 0 0 437.500 2.953 3 0 IFAFRN O=C(NCc1cccnc1)c1cc([C@H]2CCCCN2S(=O)(=O)c2ccccc2)on1 ZINC000061906807 563148647 /nfs/dbraw/zinc/14/86/47/563148647.db2.gz CTDJZQYBINMQBE-LJQANCHMSA-N 0 0 426.498 2.916 3 0 IFAFRN COC[C@@H](c1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)N1CCOCC1 ZINC000064511771 563154004 /nfs/dbraw/zinc/15/40/04/563154004.db2.gz PLMCBNZBRRICKA-KRWDZBQOSA-N 0 0 440.533 2.648 1 0 IFAFRN CC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccoc4)cn3)c2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000064541165 563155413 /nfs/dbraw/zinc/15/54/13/563155413.db2.gz XUTYXKFECFAGBW-VOFPXKNKSA-N 0 0 430.888 2.913 1 0 IFAFRN CCOc1ccc(C(=O)N[C@@H](C)C(=O)C(=O)Nc2cc[nH]n2)c(Cl)c1C(F)(F)F ZINC000064559776 563156135 /nfs/dbraw/zinc/15/61/35/563156135.db2.gz SVWMYRNQZSRCPR-QMMMGPOBSA-N 0 0 432.786 2.807 1 0 IFAFRN Cc1cc2c(cnn2-c2cccc(C(=O)NC(C)C)c2)c(NC[C@H](C)NS(C)(=O)=O)c1 ZINC000066101503 563158372 /nfs/dbraw/zinc/15/83/72/563158372.db2.gz CJXNMAIIHSGYMS-INIZCTEOSA-N 0 0 443.573 2.822 1 0 IFAFRN NS(=O)(=O)c1ccc(CN2C(=O)c3ccccc3[C@]2(O)c2ccc(Cl)cc2)cc1 ZINC000066102147 563158463 /nfs/dbraw/zinc/15/84/63/563158463.db2.gz WFQKXJXPGWNYAI-OAQYLSRUSA-N 0 0 428.897 2.837 1 0 IFAFRN CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(=O)c1cn2cc(C(=O)c3ccc(F)cc3)nc2s1 ZINC000066103896 563158639 /nfs/dbraw/zinc/15/86/39/563158639.db2.gz JHZFWRFCMHBLJB-FCGDIQPGSA-N 0 0 446.456 2.840 1 0 IFAFRN CO[P@]1(=O)OC[C@H]2O[C@@H](n3cnc4c3nc(N)nc4NC3CCCC3)[C@](C)(F)[C@@H]2O1 ZINC000066262454 563160768 /nfs/dbraw/zinc/16/07/68/563160768.db2.gz CCRUMCNDOSUNJO-QOOYFGEHSA-N 0 0 442.388 2.559 1 0 IFAFRN Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCCCC2)CC1 ZINC000071295841 563161715 /nfs/dbraw/zinc/16/17/15/563161715.db2.gz CAFLLFZUWQCIHM-UHFFFAOYSA-N 0 0 427.567 2.816 1 0 IFAFRN CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CO[C@@]3(C)CCO)cc1 ZINC000071330227 563162490 /nfs/dbraw/zinc/16/24/90/563162490.db2.gz KTDFILJQDSUXIQ-WNSKOXEYSA-N 0 0 441.532 2.638 1 0 IFAFRN CCS(=O)(=O)NC1CCN([C@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 ZINC000072141453 563164738 /nfs/dbraw/zinc/16/47/38/563164738.db2.gz MUFFADVTDULLBO-GOSISDBHSA-N 0 0 428.480 2.989 1 0 IFAFRN Nc1ccccc1NC(=O)c1ccc(C(=O)CNS(=O)(=O)c2cccnc2Cl)cc1 ZINC000072175236 563165432 /nfs/dbraw/zinc/16/54/32/563165432.db2.gz ZXQUHWYFUJNMBE-UHFFFAOYSA-N 0 0 444.900 2.731 1 0 IFAFRN O=C(CN1C(=O)CCc2ncccc21)Nc1scc(Br)c1-c1nnc[nH]1 ZINC000072179071 563166369 /nfs/dbraw/zinc/16/63/69/563166369.db2.gz JIQMILPCZGXYEY-UHFFFAOYSA-N 0 0 433.291 2.609 1 0 IFAFRN CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3n[nH]c(OC)c3c2)c1OC ZINC000072181634 563167331 /nfs/dbraw/zinc/16/73/31/563167331.db2.gz IDJOBYVGWDAOFB-UHFFFAOYSA-N 0 0 437.453 2.518 1 0 IFAFRN CN1C(=N)N[C@](c2cnn(CC(F)(F)F)c2)(c2cccc(-c3cccnc3F)c2)C1=O ZINC000072182869 563167507 /nfs/dbraw/zinc/16/75/07/563167507.db2.gz FLYFOUIVIYZLRH-FQEVSTJZSA-N 0 0 432.381 2.677 1 0 IFAFRN C[C@@H]1CN(S(=O)(=O)NCCCCCNc2nc(-c3ccccn3)cs2)C[C@H](C)O1 ZINC000073140721 563168908 /nfs/dbraw/zinc/16/89/08/563168908.db2.gz NQYAYRLQJGLJPY-IYBDPMFKSA-N 0 0 439.607 2.731 1 0 IFAFRN COC(=O)[C@@H]1CCCN1CC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4 ZINC000073224526 563171064 /nfs/dbraw/zinc/17/10/64/563171064.db2.gz BDDOWBVVFONWSR-KRWDZBQOSA-N 0 0 445.475 2.514 1 0 IFAFRN O=C(Nc1ccc(N(CCO)CCO)cc1)c1cnc2cc(Cl)cc(Cl)c2c1O ZINC000073277580 563171734 /nfs/dbraw/zinc/17/17/34/563171734.db2.gz SKZQIZSEIJUFOR-UHFFFAOYSA-N 0 0 436.295 2.878 1 0 IFAFRN CCOC(=O)[C@@H]1CS[C@H](c2ccccc2)N1C(=O)c1cn(CCCCCCO)nn1 ZINC000084741466 563179069 /nfs/dbraw/zinc/17/90/69/563179069.db2.gz RORMYTVAPRHRJP-AZUAARDMSA-N 0 0 432.546 2.650 1 0 IFAFRN CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=[S@]2c1ccc(Br)cc1 ZINC000095564147 563183073 /nfs/dbraw/zinc/18/30/73/563183073.db2.gz FTHJFVFBNZYSBE-OAQYLSRUSA-N 0 0 435.346 2.743 1 0 IFAFRN COC(=O)[C@@]12C[C@@H](CC(=O)N3CCOCC3)C(=O)N(Cc3ccco3)C1=CCC(C)(C)C2 ZINC000095567825 563183845 /nfs/dbraw/zinc/18/38/45/563183845.db2.gz GMCRRJWUHGGMNG-MZNJEOGPSA-N 0 0 444.528 2.740 3 0 IFAFRN CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@H]1C ZINC000095570828 563184392 /nfs/dbraw/zinc/18/43/92/563184392.db2.gz WSRPYHZBDDQXRH-MCFFVMPBSA-N 0 0 445.560 2.778 1 0 IFAFRN O=C(N[C@@H]1CNC(=O)c2ccccc21)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F ZINC000095583206 563188178 /nfs/dbraw/zinc/18/81/78/563188178.db2.gz OBRIVOPVLAXDPM-JOCHJYFZSA-N 0 0 442.450 2.868 1 0 IFAFRN O=C(N[C@H]1CNC(=O)c2ccccc21)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F ZINC000095583207 563188237 /nfs/dbraw/zinc/18/82/37/563188237.db2.gz OBRIVOPVLAXDPM-QFIPXVFZSA-N 0 0 442.450 2.868 1 0 IFAFRN O=C1N=C2SC([N+](=O)[O-])=CN2C2=NC(=S)N[C@@H](c3ccccc3C(F)(F)F)[C@H]12 ZINC000095584827 563188621 /nfs/dbraw/zinc/18/86/21/563188621.db2.gz VDQVWCNZXOPOSI-UWVGGRQHSA-N 0 0 427.389 2.670 1 0 IFAFRN O=C(CSc1nnc(-c2cccnc2SCc2ccccc2)o1)Nn1cnnc1 ZINC000095589827 563189837 /nfs/dbraw/zinc/18/98/37/563189837.db2.gz MSIWDTKAAVYIMG-UHFFFAOYSA-N 0 0 425.499 2.878 1 0 IFAFRN CCOP(=O)(OCC)[C@@H]1C[C@H](C(=O)Nc2cc(OC)c(OC)c(OC)c2)ON1C ZINC000095591222 563190281 /nfs/dbraw/zinc/19/02/81/563190281.db2.gz RBRHKROWQVMRET-HZPDHXFCSA-N 0 0 432.410 2.879 1 0 IFAFRN CCNc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(CC(F)(F)F)cc1)CC2 ZINC000095591612 563190380 /nfs/dbraw/zinc/19/03/80/563190380.db2.gz YOBBMLUJYRHUBY-UHFFFAOYSA-N 0 0 435.450 2.630 1 0 IFAFRN O=S(=O)(c1nnn2c3ccsc3c(N3CCOCC3)nc12)c1ccccc1Cl ZINC000095597357 563191896 /nfs/dbraw/zinc/19/18/96/563191896.db2.gz DSEXOPSFWWIFLS-UHFFFAOYSA-N 0 0 435.918 2.662 1 0 IFAFRN CCCCN1c2ccc(S(=O)(=O)N3CCC[C@H]3COCC(F)(F)F)cc2C(=O)C1=O ZINC000095601932 563192989 /nfs/dbraw/zinc/19/29/89/563192989.db2.gz AJJFEZDYZOETDJ-ZDUSSCGKSA-N 0 0 448.463 2.748 1 0 IFAFRN O=S1(=O)Cc2nc(-c3cc(F)c(Cl)cc3F)nc(N3CCC(CO)CC3)c2C1 ZINC000095607152 563194151 /nfs/dbraw/zinc/19/41/51/563194151.db2.gz DVPXXFUJNMNQQR-UHFFFAOYSA-N 0 0 429.876 2.712 1 0 IFAFRN CCOCc1c(C(=O)NCc2cncn2C)cnn1-c1ncc(C)c(-c2cccs2)n1 ZINC000096273277 563196838 /nfs/dbraw/zinc/19/68/38/563196838.db2.gz SLNXXLUEPYIGAG-UHFFFAOYSA-N 0 0 437.529 2.899 1 0 IFAFRN CCN(C)C(=O)N1CCN(C(=S)SCc2cn(Cc3ccccc3F)nn2)CC1 ZINC000096927814 563198259 /nfs/dbraw/zinc/19/82/59/563198259.db2.gz OLAXMPDLGPIFDW-UHFFFAOYSA-N 0 0 436.582 2.673 1 0 IFAFRN CO[C@@H]1O[C@@H]2O[C@]3(CC[C@@]2(O)[C@@H]1O)[C@H](C)C[C@@H](OC(C)=O)[C@H]1C(C)(C)CCC[C@@]13C ZINC000096932722 563198867 /nfs/dbraw/zinc/19/88/67/563198867.db2.gz GSXSRLNHVCOZGT-BETHHPKWSA-N 0 0 426.550 2.761 1 0 IFAFRN CC(C)C1=C2[C@@H]3CC[C@@H]4[C@@H]5[C@@H](O[C@@H]6OC[C@@H](O)[C@@H](O[C@@H]4O)[C@@]56O)[C@@]3(C)CC[C@@]2(C)CC1 ZINC000100776807 574418679 /nfs/dbraw/zinc/41/86/79/574418679.db2.gz FTZQOXPOWUWXJV-JPOJMQFASA-N 0 0 434.573 2.746 1 0 endogenous,in-man IFAFRN O=C1CN(S(=O)(=O)C=Cc2ccc(Cl)s2)CCN1Cc1cc2c[nH+]ccc2[nH]1 ZINC000100935048 581101744 /nfs/dbraw/zinc/10/17/44/581101744.db2.gz ATZNQQCXCDUFKO-XBXARRHUSA-N 0 0 436.946 2.874 1 0 IFAFRN COc1c2c(cc3oc(CO)c(Cc4ccc(NO)cc4)c(=O)c31)O[C@H](C(C)(C)O)C2 ZINC000085594490 291345212 /nfs/dbraw/zinc/34/52/12/291345212.db2.gz GZZHJDUMKRFIPD-IBGZPJMESA-N 0 0 427.453 2.760 1 0 biogenic,in-vitro IFAFRN COc1cc2c(cc1OC)[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@H]1C(=O)OC[C@@H]1[C@H]2O ZINC000033503715 291345774 /nfs/dbraw/zinc/34/57/74/291345774.db2.gz JQNGRAVMNACCCG-MGNXDGSBSA-N 0 0 430.453 2.698 1 0 biogenic,in-vitro IFAFRN O=c1c(CCc2ccccc2)nc2cnc(N3CCOCC3)nc2n1Cc1ccc(F)cc1 ZINC000004238321 132270971 /nfs/dbraw/zinc/27/09/71/132270971.db2.gz UFQJZOKSVBDQCC-UHFFFAOYSA-N 0 0 445.498 2.996 1 0 IFAFRN Cc1cc(C)nc(N2CCC[C@H](C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)C2)n1 ZINC000004411276 132271902 /nfs/dbraw/zinc/27/19/02/132271902.db2.gz YGRRSLVPOCGKEF-AWEZNQCLSA-N 0 0 445.570 2.962 3 0 IFAFRN Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2[C@@H](C)C(=O)N1CCN(c2ccccc2)CC1 ZINC000008605377 132287250 /nfs/dbraw/zinc/28/72/50/132287250.db2.gz GVFRDNFBJXVESG-HNNXBMFYSA-N 0 0 447.461 2.972 1 0 IFAFRN Cc1nc2ccn(Cc3cccnc3)c(=O)c2cc1C(=O)N1CCN(c2ccccn2)CC1 ZINC000009686091 132325859 /nfs/dbraw/zinc/32/58/59/132325859.db2.gz DLYMJERVZCZJJX-UHFFFAOYSA-N 0 0 440.507 2.506 1 0 IFAFRN COc1ccc(-n2c(=O)c(CCc3ccccc3)nc3cnc(N4CCOCC4)nc32)cc1 ZINC000004238958 536550240 /nfs/dbraw/zinc/55/02/40/536550240.db2.gz IJGNYDUQDVAFTM-UHFFFAOYSA-N 0 0 443.507 2.806 1 0 IFAFRN COc1cc([C@H]2c3cc(OC)c(OC)c(O)c3C(=O)[C@H]3CCC(=O)N32)cc(OC)c1OC ZINC000001654655 562923957 /nfs/dbraw/zinc/92/39/57/562923957.db2.gz RLOKLHMSZGDOPT-YJYMSZOUSA-N 0 0 443.452 2.712 1 0 IFAFRN COc1cc2c(cc1OC)[C@@H]1CN3C(=O)CC[C@@H]3[C@@H](O)[C@H]1c1cc(OC)c(OC)cc1-2 ZINC000001661612 562924296 /nfs/dbraw/zinc/92/42/96/562924296.db2.gz KIQPXAFGDZHFOT-JSMQRPJFSA-N 0 0 425.481 2.934 1 0 IFAFRN O=C(Nc1cccc(F)c1)c1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)ccc1F ZINC000003023716 562931764 /nfs/dbraw/zinc/93/17/64/562931764.db2.gz BNHDXGWRWNWJJS-UHFFFAOYSA-N 0 0 438.452 2.745 3 0 IFAFRN Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)NCCCN1CCCC1=O ZINC000003376988 562935076 /nfs/dbraw/zinc/93/50/76/562935076.db2.gz XQQFUCYSRALHDR-UHFFFAOYSA-N 0 0 433.505 2.677 3 0 IFAFRN CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H]2[C@H]1C1(CC=CC1)C(=O)N2C(=O)C1CC1 ZINC000003649682 562937408 /nfs/dbraw/zinc/93/74/08/562937408.db2.gz CPADZQQSUOVOIF-BZSNNMDCSA-N 0 0 445.560 2.620 1 0 IFAFRN CC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Nc3cc(C)ccn3)ccc21 ZINC000004034721 562940879 /nfs/dbraw/zinc/94/08/79/562940879.db2.gz GPNCCNBMWFDHOV-IBGZPJMESA-N 0 0 444.557 2.631 3 0 IFAFRN CCC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](C(=O)Nc3cccc(C)n3)C(C)C)ccc21 ZINC000004057332 562941359 /nfs/dbraw/zinc/94/13/59/562941359.db2.gz KPXNGFNVPMHGRO-OAQYLSRUSA-N 0 0 444.557 2.631 3 0 IFAFRN Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NC2CCCCC2)C[C@H]2CCCO2)c1 ZINC000004092766 562941679 /nfs/dbraw/zinc/94/16/79/562941679.db2.gz HARSNQPPMBIQIR-LJQANCHMSA-N 0 0 430.549 2.565 3 0 IFAFRN CCOC(=O)N1CCC(NC(=O)[C@@H]2CCCN(C(=O)c3cc4sccc4n3C)C2)CC1 ZINC000006577217 562947464 /nfs/dbraw/zinc/94/74/64/562947464.db2.gz KFWUMUYBEZOXTE-OAHLLOKOSA-N 0 0 446.573 2.829 3 0 IFAFRN O=C([C@@H]1CCCN1S(=O)(=O)c1cccc2cccnc21)N1CCn2c3ccccc3nc21 ZINC000006577528 562947682 /nfs/dbraw/zinc/94/76/82/562947682.db2.gz QNEZKPVRJPTWRI-IBGZPJMESA-N 0 0 447.520 2.784 3 0 IFAFRN O=C(NC1CCCCC1)[C@H](c1ccncc1)N(C[C@H]1CCCO1)C(=O)[C@@H]1CSC(=O)C1 ZINC000008036070 562949094 /nfs/dbraw/zinc/94/90/94/562949094.db2.gz LNKWBWHOWAEXJE-DSKINZAPSA-N 0 0 445.585 2.859 3 0 IFAFRN O=C(CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2)Nc1cccc(C(F)(F)F)c1 ZINC000008588724 562950798 /nfs/dbraw/zinc/95/07/98/562950798.db2.gz WWSPLPSKIMCVAF-UHFFFAOYSA-N 0 0 428.388 2.839 1 0 IFAFRN CCc1nn(CC(=O)N2CCN(c3cc(C)ccc3C)CC2)c(=O)c2cc3occc3n21 ZINC000008611089 562958394 /nfs/dbraw/zinc/95/83/94/562958394.db2.gz PYUBDUMKLKQWCF-UHFFFAOYSA-N 0 0 433.512 2.770 3 0 IFAFRN CCC(C)(C)NC(=O)CN(Cc1cccs1)C(=O)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000008687088 562962896 /nfs/dbraw/zinc/96/28/96/562962896.db2.gz SJEQSKAXTWCHMV-UHFFFAOYSA-N 0 0 445.541 2.791 3 0 IFAFRN O=C(CNS(=O)(=O)c1ccc(Br)s1)N[C@H]1CCCc2ccccc21 ZINC000009597760 562973742 /nfs/dbraw/zinc/97/37/42/562973742.db2.gz VOYMPRYJCBFSPV-ZDUSSCGKSA-N 0 0 429.361 2.983 3 0 IFAFRN O=C(C[C@@H]1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1)NCCc1ccncc1 ZINC000011817567 562979410 /nfs/dbraw/zinc/97/94/10/562979410.db2.gz LQQLMWMWYVSGLT-XMMPIXPASA-N 0 0 444.535 2.923 3 0 IFAFRN COc1ccc2c(c1)CCc1cnc(-n3ncc(C(=O)N[C@@H]4CCOC4)c3C3CC3)nc1-2 ZINC000011839411 562979516 /nfs/dbraw/zinc/97/95/16/562979516.db2.gz RVOCAZBUPGTPRC-QGZVFWFLSA-N 0 0 431.496 2.833 1 0 IFAFRN O=C(NCCc1ccccc1C(F)(F)F)[C@@H]1CCC(=O)N(CCCN2CCCC2=O)C1 ZINC000012206958 562980946 /nfs/dbraw/zinc/98/09/46/562980946.db2.gz AKEPPRZLVLKWKU-QGZVFWFLSA-N 0 0 439.478 2.615 3 0 IFAFRN NC(=[NH2+])c1ccc([O-])c(Oc2cc(C(=O)[O-])cc(Oc3cccc(C4=[NH+]CCN4)c3)n2)c1 ZINC000012355224 562981273 /nfs/dbraw/zinc/98/12/73/562981273.db2.gz KDDSLUYCOZXRQI-UHFFFAOYSA-N 0 0 433.424 2.704 1 0 IFAFRN COc1cc(Nc2nc3nc[nH]c3c(OCC3CCCCC3)n2)ccc1S(N)(=O)=O ZINC000012355164 562981370 /nfs/dbraw/zinc/98/13/70/562981370.db2.gz WYJJUIPBAVISMJ-UHFFFAOYSA-N 0 0 432.506 2.712 1 0 IFAFRN Cc1cc(CN(C)C(=O)C[C@@H]2C(=O)NCCN2Cc2ccc(-c3ccccc3)cc2)on1 ZINC000012372926 562981901 /nfs/dbraw/zinc/98/19/01/562981901.db2.gz KJAPSDYIKFIXCC-HSZRJFAPSA-N 0 0 432.524 2.999 3 0 IFAFRN COc1ccc([C@@H](CNS(=O)(=O)c2ccc(NC(C)=O)c(OC)c2)N2CCCC2)cc1 ZINC000013138316 562985170 /nfs/dbraw/zinc/98/51/70/562985170.db2.gz TWMRTABUCVLGLY-OAQYLSRUSA-N 0 0 447.557 2.778 3 0 IFAFRN C/C=C/C(=O)N1C[C@]2(CC(c3cccc(NC(=O)CCCCC)c3)=NO2)C[C@H]1C(N)=O ZINC000013478741 562989219 /nfs/dbraw/zinc/98/92/19/562989219.db2.gz JPSPRGXXMGEHQF-HEAVJSHISA-N 0 0 426.517 2.731 3 0 IFAFRN CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](NC(=O)Cc1ccccc1)C(C)C ZINC000013488652 562989732 /nfs/dbraw/zinc/98/97/32/562989732.db2.gz VOHJEUUAZSQHKE-MDNUFGMLSA-N 0 0 446.588 2.749 1 0 IFAFRN NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2CC(c3cccc(O)c3)=NO2)cc1 ZINC000013489927 562990054 /nfs/dbraw/zinc/99/00/54/562990054.db2.gz ZGAATMJAVJOTIL-HXUWFJFHSA-N 0 0 437.477 2.838 1 0 IFAFRN O=C(NC1(C(=O)N[C@@H]2C(=O)N[C@@H]2Oc2ccccc2)CCCCC1)OCc1ccccc1 ZINC000013490374 562990301 /nfs/dbraw/zinc/99/03/01/562990301.db2.gz AOOLAAKZAJVJMI-TZIWHRDSSA-N 0 0 437.496 2.635 1 0 IFAFRN O=c1[nH]c2c(s1)c(CC[NH2+]CCC[S@@](=O)CCOCCc1ccccc1)ccc2[O-] ZINC000013524340 562991568 /nfs/dbraw/zinc/99/15/68/562991568.db2.gz UEJDYQVJLFIYIO-PMERELPUSA-N 0 0 448.610 2.825 1 0 IFAFRN OC[C@@H]1O[C@@H](n2cc(-c3ccccc3)c3c2ncnc3Nc2ccc(F)cc2)[C@H](O)[C@@H]1O ZINC000013528442 562991909 /nfs/dbraw/zinc/99/19/09/562991909.db2.gz WEPJBRSBEXYEES-JEBQKTDQSA-N 0 0 436.443 2.593 1 0 IFAFRN COc1ccc2c(c1)CO[P@@](=O)(OC[C@@H]1C=C[C@H](n3cnc4c3ncnc4N)O1)O2 ZINC000013561212 562994402 /nfs/dbraw/zinc/99/44/02/562994402.db2.gz HXQYDBZWQGKLTA-QOVGUPBBSA-N 0 0 431.345 2.605 1 0 IFAFRN O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ccccc1 ZINC000013579372 562994406 /nfs/dbraw/zinc/99/44/06/562994406.db2.gz GKIQZNZPTBCQET-UHFFFAOYSA-N 0 0 433.846 2.812 1 0 IFAFRN Nc1nc(N2CCN(Cc3c(F)ccc(Cl)c3F)CC2)nc2nc(-c3ccco3)nn21 ZINC000013581767 562994698 /nfs/dbraw/zinc/99/46/98/562994698.db2.gz VPFOVIBDUUROOS-UHFFFAOYSA-N 0 0 446.849 2.615 1 0 IFAFRN Cc1onc(-c2c(C)cc(C)c(S(N)(=O)=O)c2C)c1-c1ccc(S(N)(=O)=O)cc1 ZINC000013583281 562994874 /nfs/dbraw/zinc/99/48/74/562994874.db2.gz FCOHFFXUGBMETP-UHFFFAOYSA-N 0 0 435.527 2.537 1 0 IFAFRN COC(=O)C1=C[C@H](O)[C@H](OC(C)=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C ZINC000013607521 562997452 /nfs/dbraw/zinc/99/74/52/562997452.db2.gz MKTFCDSHCGDUDE-XMTZKCFKSA-N 0 0 432.469 2.712 1 0 IFAFRN O=C1C[C@@]2(C(=O)N1)c1ccccc1S(=O)(=O)N2Cc1ccc(Oc2ccccc2)cc1 ZINC000013651440 562999175 /nfs/dbraw/zinc/99/91/75/562999175.db2.gz NTVLBNKXIAKAGK-QHCPKHFHSA-N 0 0 434.473 2.925 1 0 IFAFRN COC(=O)c1ccccc1-c1ccc(CNC(=O)C2(NC(=O)c3cncnc3)CC2)cc1 ZINC000013681598 563000962 /nfs/dbraw/zinc/00/09/62/563000962.db2.gz PFRCFLJPPNZTNJ-UHFFFAOYSA-N 0 0 430.464 2.509 1 0 IFAFRN O=c1[nH]c(SCCCN2CCN(c3ncccn3)CC2)nc2sc3c(c21)CCCC3 ZINC000013761024 563005095 /nfs/dbraw/zinc/00/50/95/563005095.db2.gz LJXSPULNMOJIGQ-UHFFFAOYSA-N 0 0 442.614 2.958 1 0 IFAFRN C[C@@H](CC(=O)N[C@@H](CC(=O)[O-])c1ccccc1)NC(=O)c1cc2cc(C(N)=[NH2+])ccc2o1 ZINC000013776141 563005901 /nfs/dbraw/zinc/00/59/01/563005901.db2.gz WUZSNWBBAUJIQE-GUYCJALGSA-N 0 0 436.468 2.557 1 0 IFAFRN CN(C)C(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Br)ccc2[nH]1 ZINC000013780530 563006499 /nfs/dbraw/zinc/00/64/99/563006499.db2.gz UCDOSTOAQKIEFW-PKOBYXMFSA-N 0 0 444.329 2.721 1 0 IFAFRN COc1c(C)cnc(C[S@@](=O)c2nc3ccccc3n2CCN2CCOCC2)c1C ZINC000013820802 563010011 /nfs/dbraw/zinc/01/00/11/563010011.db2.gz ZBOAVKJLHNIWDW-PMERELPUSA-N 0 0 428.558 2.697 1 0 IFAFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](CCO)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000013827867 563010777 /nfs/dbraw/zinc/01/07/77/563010777.db2.gz CNOQJWGKTBUUIW-AAHWQXKSSA-N 0 0 428.437 2.539 1 0 IFAFRN CC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)N[C@@H](C)CC ZINC000013833751 563011828 /nfs/dbraw/zinc/01/18/28/563011828.db2.gz IJIQMZWXUXFIHX-UHOSZYNNSA-N 0 0 433.549 2.706 1 0 IFAFRN CCCCNC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 ZINC000013833747 563011832 /nfs/dbraw/zinc/01/18/32/563011832.db2.gz GOYRCQFAGVGQLH-OALUTQOASA-N 0 0 433.549 2.708 1 0 IFAFRN COC(=O)[C@H](Cc1ccc2c(c1)OCO2)[C@@H](Cc1cc2c(c(OC)c1)OCO2)C(=O)OC ZINC000015268414 563017806 /nfs/dbraw/zinc/01/78/06/563017806.db2.gz KTVCMDZMYIVGEN-HZPDHXFCSA-N 0 0 444.436 2.516 1 0 IFAFRN COc1ccc(C2=NO[C@H]3C[C@](C(=O)NC(C)C)(S(=O)(=O)c4ccccc4)C[C@@H]23)cc1 ZINC000015934737 563018498 /nfs/dbraw/zinc/01/84/98/563018498.db2.gz RITGNVJYEBYTPI-ZRCGQRJVSA-N 0 0 442.537 2.945 3 0 IFAFRN O=C(Nc1ccc(Cl)cc1)OCCn1nnnc1[C@H](c1ccccc1)N1CCOCC1 ZINC000020037775 563023358 /nfs/dbraw/zinc/02/33/58/563023358.db2.gz FHUVGNKIGBLKCO-IBGZPJMESA-N 0 0 442.907 2.997 3 0 IFAFRN O=S(=O)(N[C@@H]1c2cccc3cccc(c23)[C@@H]1N1CCN(CCO)CC1)c1ccccc1 ZINC000019972566 563023377 /nfs/dbraw/zinc/02/33/77/563023377.db2.gz JQAJLVIVGYEBAG-RPWUZVMVSA-N 0 0 437.565 2.524 3 0 IFAFRN CC(C)c1c(C(=O)NCCN2CCOCC2)cnn1-c1nccc(-c2cccs2)n1 ZINC000020999504 563025185 /nfs/dbraw/zinc/02/51/85/563025185.db2.gz HGIAPQIBLMOGIQ-UHFFFAOYSA-N 0 0 426.546 2.576 1 0 IFAFRN O[C@H](Cn1cnc2cncnc21)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022937557 563026390 /nfs/dbraw/zinc/02/63/90/563026390.db2.gz DLOQRGPAMTVVPY-QFIPXVFZSA-N 0 0 428.540 2.594 1 0 IFAFRN CCOC(=O)c1sc(NC(=O)CCN2C[C@@H](C)O[C@H](C)C2)c(C(=O)OCC)c1C ZINC000025329732 563027345 /nfs/dbraw/zinc/02/73/45/563027345.db2.gz VPLBGNREFOSRMZ-CHWSQXEVSA-N 0 0 426.535 2.848 3 0 IFAFRN Cc1cn([C@@H]2C=C[C@@H](CO[P@@]3(=O)OCc4cc(Cl)ccc4O3)O2)c(=O)[nH]c1=O ZINC000025991655 563028060 /nfs/dbraw/zinc/02/80/60/563028060.db2.gz RVLRBHLDPAIIAN-XLGKRILJSA-N 0 0 426.749 2.686 1 0 IFAFRN CC(C)C[C@@H](CCO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000026383616 563031450 /nfs/dbraw/zinc/03/14/50/563031450.db2.gz XETRBZJPSLXIHV-SXLOBPIMSA-N 0 0 449.592 2.540 1 0 IFAFRN CC(C)n1cnc2c1nc(N(CCO)CCO)nc2Nc1ccc(Br)cc1 ZINC000026641821 563034372 /nfs/dbraw/zinc/03/43/72/563034372.db2.gz MWSTVKLPZDHMRM-UHFFFAOYSA-N 0 0 435.326 2.704 1 0 IFAFRN CCCN1c2ccccc2C(N2CCN(C)CC2)=N[C@@H](NC(=O)Nc2cccc(C)c2)C1=O ZINC000026824682 563037028 /nfs/dbraw/zinc/03/70/28/563037028.db2.gz HIDXDIXMVZDVNO-QFIPXVFZSA-N 0 0 448.571 2.893 1 0 IFAFRN CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(=O)[C@@H]2SC1 ZINC000027088586 563039254 /nfs/dbraw/zinc/03/92/54/563039254.db2.gz OWJTUOWTSLZREV-QFIPXVFZSA-N 0 0 437.473 2.621 1 0 IFAFRN Cc1cc(C)cc(S(=O)(=O)c2c3cc(Cl)ccc3[nH]c2C(=O)N[C@H](C)C(N)=O)c1 ZINC000027307247 563041284 /nfs/dbraw/zinc/04/12/84/563041284.db2.gz UDJDZBKDACDLLY-GFCCVEGCSA-N 0 0 433.917 2.875 1 0 IFAFRN COc1ccc([C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)C[C@@H]2[NH3+])cc1 ZINC000027410887 563041860 /nfs/dbraw/zinc/04/18/60/563041860.db2.gz GHJQPYXMXWLRCK-LPHOPBHVSA-N 0 0 438.459 2.508 1 0 IFAFRN COc1cc2nc(N3CCN(C(=O)/C(C)=C/c4ccccc4)CC3)nc(N)c2cc1OC ZINC000027417455 563041945 /nfs/dbraw/zinc/04/19/45/563041945.db2.gz NXNXHRLCYHODEX-DTQAZKPQSA-N 0 0 433.512 2.981 1 0 IFAFRN COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(Cl)o4)CC3)nc(N)c2cc1OC ZINC000027416472 563041964 /nfs/dbraw/zinc/04/19/64/563041964.db2.gz RSQDSBJRDCMRGF-GQCTYLIASA-N 0 0 443.891 2.838 1 0 IFAFRN Nc1c(F)c(N2C[C@H]([NH3+])[C@@H](c3ccccc3)C2)c(F)c2c1c(=O)c(C(=O)[O-])cn2C1CC1 ZINC000027413429 563041987 /nfs/dbraw/zinc/04/19/87/563041987.db2.gz XSGFILXQOLRWHQ-HIFRSBDPSA-N 0 0 440.450 2.826 1 0 IFAFRN COc1c(N2CC[C@@H]([NH3+])C2)c(F)cc2c(=O)c(C(=O)[O-])cn(-c3ccc(F)cc3F)c21 ZINC000027525938 563043301 /nfs/dbraw/zinc/04/33/01/563043301.db2.gz PTODIPXGVWPMOP-LLVKDONJSA-N 0 0 433.386 2.652 1 0 IFAFRN COc1ccc(C(F)(F)F)cc1[N-]S(=O)(=O)c1ccc(OC)c(N2CC[NH2+]CC2)c1 ZINC000027650763 563045161 /nfs/dbraw/zinc/04/51/61/563045161.db2.gz JPKPKKWPHXOPGD-UHFFFAOYSA-N 0 0 445.463 2.933 1 0 IFAFRN COc1ccc2c(c1Br)CCN1C[C@H]3CCCN(S(C)(=O)=O)[C@@H]3C[C@@H]21 ZINC000027763213 563046994 /nfs/dbraw/zinc/04/69/94/563046994.db2.gz JVDDAYLHCINDCL-WQVCFCJDSA-N 0 0 429.380 2.801 1 0 IFAFRN O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000028000402 563049192 /nfs/dbraw/zinc/04/91/92/563049192.db2.gz JRJBZNREZCJQCS-RUZDIDTESA-N 0 0 448.954 2.943 1 0 IFAFRN N=C1N(C2CCCCC2)CCN1S(=O)(=O)c1ccc(CCNC(=O)c2ccco2)cc1 ZINC000028095305 563050396 /nfs/dbraw/zinc/05/03/96/563050396.db2.gz YCOGIGFQWRBFDY-UHFFFAOYSA-N 0 0 444.557 2.826 1 0 IFAFRN NN(C=S)C[C@H]1CN(c2ccc(N3CCN(c4ccccc4)CC3)c(F)c2)C(=O)O1 ZINC000028360963 563053478 /nfs/dbraw/zinc/05/34/78/563053478.db2.gz UGXGOJCQINGMGD-SFHVURJKSA-N 0 0 429.521 2.610 1 0 IFAFRN FC(F)(CNc1nccc2oc(Cc3ccccc3-n3cnnn3)nc21)[C@@H]1CCCCN1 ZINC000028526997 563057053 /nfs/dbraw/zinc/05/70/53/563057053.db2.gz AWDJYEYUDBHRRD-KRWDZBQOSA-N 0 0 440.458 2.979 1 0 IFAFRN COc1ccccc1N1CCN(CCn2c(=O)[nH]c3[nH]c(-c4ccccc4)cc3c2=O)CC1 ZINC000028567585 563058384 /nfs/dbraw/zinc/05/83/84/563058384.db2.gz ILABPHCYHIWJGY-UHFFFAOYSA-N 0 0 445.523 2.928 1 0 IFAFRN COc1ccc(OC)c(/C=C2\NC(=O)[C@@H]3Cc4c(OC)ccc(OC)c4[C@H](C)N3C2=O)c1 ZINC000028640870 563060171 /nfs/dbraw/zinc/06/01/71/563060171.db2.gz WXYDNPZTDZDEQZ-DFIIUBNTSA-N 0 0 438.480 2.706 1 0 IFAFRN O=C(CCCN1CCN(C[C@@H]2CC(=O)NN=C2c2ccccc2)CC1)c1ccc(F)cc1 ZINC000028701597 563061396 /nfs/dbraw/zinc/06/13/96/563061396.db2.gz CCMZORNFIBAFSX-NRFANRHFSA-N 0 0 436.531 2.947 1 0 IFAFRN CC(C)C[C@H](NC(=O)Cc1ccc(F)cc1)C(=O)N[C@H]1c2ccccc2C=NN(C)C1=O ZINC000028899890 563069011 /nfs/dbraw/zinc/06/90/11/563069011.db2.gz RAVLPHDSDGIBTK-UNMCSNQZSA-N 0 0 438.503 2.563 1 0 IFAFRN CCS(=O)(=O)n1c2ccc(C(=O)N3CCC(C)CC3)cc2c2c1CN([C@@H]1CCOC1)C2 ZINC000028955324 563070174 /nfs/dbraw/zinc/07/01/74/563070174.db2.gz BHSKDPVGAWQFCB-GOSISDBHSA-N 0 0 445.585 2.816 1 0 IFAFRN COc1cc([C@@H]2Oc3c4oc(=O)ccc4cc(OC)c3O[C@H]2CO)cc(OC)c1OC ZINC000029042378 563072159 /nfs/dbraw/zinc/07/21/59/563072159.db2.gz WODFFJOYEJBCNO-WMZOPIPTSA-N 0 0 430.409 2.701 1 0 IFAFRN CNC(=O)N[C@H](C(=O)NC)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1 ZINC000029127910 563074999 /nfs/dbraw/zinc/07/49/99/563074999.db2.gz OPSAGGTUXAUPMW-IBGZPJMESA-N 0 0 437.525 2.966 1 0 IFAFRN CC(C)(C)OC(=O)NCC(=O)N1CCN(CCNc2ccnc3cc(Cl)ccc32)CC1 ZINC000029213419 563076622 /nfs/dbraw/zinc/07/66/22/563076622.db2.gz IPYDDDASZOSCPF-UHFFFAOYSA-N 0 0 447.967 2.969 1 0 IFAFRN COc1ccc2c(c1)CO[P@](=O)(OC[C@@H]1CC[C@@H](n3cnc4c3ncnc4N)O1)O2 ZINC000029329276 563078080 /nfs/dbraw/zinc/07/80/80/563078080.db2.gz KIVOXFXIRSBNQB-ZBBOKVIYSA-N 0 0 433.361 2.829 1 0 IFAFRN CCCCCOC(=O)CC(CCn1cnc2c1nc(N)[nH]c2=O)CC(=O)OCCCCC ZINC000029389903 563078820 /nfs/dbraw/zinc/07/88/20/563078820.db2.gz OGLHAFOGJKOCRQ-UHFFFAOYSA-N 0 0 449.552 2.955 1 0 IFAFRN CCN(CC)c1nc2cc(OC)c(OC)cc2c(NC[C@@H](O)c2ccc(O)c(CO)c2)n1 ZINC000029417216 563080089 /nfs/dbraw/zinc/08/00/89/563080089.db2.gz JQUUVYXJKJUASD-LJQANCHMSA-N 0 0 442.516 2.837 1 0 IFAFRN COc1cc2c(cc1OC)[C@@H]1CN3C(=O)CC[C@@H]3[C@@H](O)[C@@H]1c1cc(OC)c(OC)cc1-2 ZINC000031907994 563083852 /nfs/dbraw/zinc/08/38/52/563083852.db2.gz KIQPXAFGDZHFOT-SMGXNKOPSA-N 0 0 425.481 2.934 1 0 IFAFRN Cc1ccc(CN2C(=O)CSc3ccc(C(=O)NCCN4CCOCC4)cc32)cc1 ZINC000033362352 563084418 /nfs/dbraw/zinc/08/44/18/563084418.db2.gz DHFYLEUKASUXFY-UHFFFAOYSA-N 0 0 425.554 2.696 3 0 IFAFRN O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c1nccc2-c1nccs1 ZINC000033820018 563084785 /nfs/dbraw/zinc/08/47/85/563084785.db2.gz WZCLSUIVWDGNJP-UHFFFAOYSA-N 0 0 445.504 2.854 1 0 IFAFRN C[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c3c2OC[C@@H]4CF)C[C@@H]1C[NH2+]C1CC1 ZINC000034323961 563086120 /nfs/dbraw/zinc/08/61/20/563086120.db2.gz IOMMZVCEVYKKIQ-OBJOEFQTSA-N 0 0 433.455 2.566 1 0 IFAFRN COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)C2(NC(=O)C(F)F)CC2)c(F)c1 ZINC000035090669 563089361 /nfs/dbraw/zinc/08/93/61/563089361.db2.gz GGDMTXGFPWHKEJ-UHFFFAOYSA-N 0 0 438.377 2.949 1 0 IFAFRN COc1ccc(CNC(=O)C[C@@H]2CCCCN2c2ccnc(-n3ccnc3)n2)cc1OC ZINC000035271144 563089727 /nfs/dbraw/zinc/08/97/27/563089727.db2.gz XBKKUUPXEKAGJX-SFHVURJKSA-N 0 0 436.516 2.745 1 0 IFAFRN Cc1ccc(CN2C(=O)[C@H](C)Nc3ncnc(N4CCN(c5ccccn5)CC4)c32)cc1 ZINC000036382459 563094026 /nfs/dbraw/zinc/09/40/26/563094026.db2.gz YUSNTAVQQIXIQO-SFHVURJKSA-N 0 0 429.528 2.854 3 0 IFAFRN CCNC(=O)c1cc2c(nc(N)nc2-c2cc(OCC(N)=O)c(Cl)cc2Cl)s1 ZINC000037246119 563095901 /nfs/dbraw/zinc/09/59/01/563095901.db2.gz FXDPYZMMXPTNNY-UHFFFAOYSA-N 0 0 440.312 2.861 1 0 IFAFRN C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c3c2OC[C@@H]4CF)C[C@@H]1C[NH2+]C1CC1 ZINC000038460537 563097847 /nfs/dbraw/zinc/09/78/47/563097847.db2.gz IOMMZVCEVYKKIQ-DYEKYZERSA-N 0 0 433.455 2.566 1 0 IFAFRN NC(=O)c1ccccc1OCCc1cccc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)c1 ZINC000040414194 563102088 /nfs/dbraw/zinc/10/20/88/563102088.db2.gz YDBRLTBTNWPQGH-UHFFFAOYSA-N 0 0 449.551 2.882 1 0 IFAFRN CC(=O)O[C@H]1C[C@@H](C(=O)N(C)C)[C@]2(C)CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O ZINC000040567162 563105061 /nfs/dbraw/zinc/10/50/61/563105061.db2.gz SCFOTQFUDWXWNV-JJKFDYOMSA-N 0 0 445.512 2.915 1 0 IFAFRN CC(=O)N1CCN(Cc2ccc(-c3ccc(CN4CCN(C(C)=O)CC4)cc3)cc2)CC1 ZINC000040567877 563105145 /nfs/dbraw/zinc/10/51/45/563105145.db2.gz CJFGHABBIYKHNJ-UHFFFAOYSA-N 0 0 434.584 2.682 1 0 IFAFRN CCOC(=O)CC[C@@H](NC(=O)[C@@H]1CCn2c(C(=O)c3ccccc3)ccc21)C(=O)OCC ZINC000040846835 563107502 /nfs/dbraw/zinc/10/75/02/563107502.db2.gz PRWXTYKHPDJLQP-QZTJIDSGSA-N 0 0 440.496 2.598 1 0 IFAFRN CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)[C@@H](O)C2 ZINC000040864054 563108559 /nfs/dbraw/zinc/10/85/59/563108559.db2.gz VKSSJQWARREZDB-SIXWZSSISA-N 0 0 447.523 2.739 1 0 IFAFRN COCCN(CCOC)c1nc(C)nc2c(-c3cc(OC)c(OC)cc3C)c(C)nn21 ZINC000040898934 563110828 /nfs/dbraw/zinc/11/08/28/563110828.db2.gz VXCFEQGZMZPSPX-UHFFFAOYSA-N 0 0 429.521 2.833 1 0 IFAFRN COc1ccccc1N1CCN(CCN2C(=O)N[C@H]3c4ccccc4S[C@H]3C2=O)CC1 ZINC000040937700 563113030 /nfs/dbraw/zinc/11/30/30/563113030.db2.gz JRTYMGUXHKIIRB-LEWJYISDSA-N 0 0 438.553 2.585 1 0 IFAFRN COC(=O)c1sccc1S(=O)(=O)N1c2cc(F)ccc2NC(=O)[C@@H]1CCSC ZINC000040952671 563114207 /nfs/dbraw/zinc/11/42/07/563114207.db2.gz ANKYSSKFBWJNPZ-LBPRGKRZSA-N 0 0 444.531 2.943 1 0 IFAFRN O=C(NCc1ccc(-n2cnnn2)cc1Cl)c1ccc(OCCC(F)(F)F)nc1 ZINC000045253159 563126837 /nfs/dbraw/zinc/12/68/37/563126837.db2.gz LJFWFXNKDGUYNX-UHFFFAOYSA-N 0 0 426.786 2.972 1 0 IFAFRN C[C@H]1Oc2ccc(NCc3ccc(Cl)c(Cl)c3)cc2N(CCNC(=O)CO)C1=O ZINC000045286201 563128297 /nfs/dbraw/zinc/12/82/97/563128297.db2.gz KVQKFFCAVDEFET-GFCCVEGCSA-N 0 0 438.311 2.828 1 0 IFAFRN Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)[C@@H](C)O)c1=O ZINC000045285205 563128196 /nfs/dbraw/zinc/12/81/96/563128196.db2.gz VZQUYZBJYXLPLQ-CQSZACIVSA-N 0 0 448.445 2.833 1 0 IFAFRN C[NH+](C)Cc1nc(=O)c2sc3ccc(-c4ccc(OC[C@H](O)CO)cc4)cc3c2[n-]1 ZINC000045289954 563128743 /nfs/dbraw/zinc/12/87/43/563128743.db2.gz FDCZCIGFGKWALA-OAHLLOKOSA-N 0 0 425.510 2.598 1 0 IFAFRN CCOC(=O)[C@H](C)N1c2cc(N3C(=O)C4=C(CCCC4)C3=O)c(F)cc2O[C@@H](C)C1=O ZINC000045299142 563128954 /nfs/dbraw/zinc/12/89/54/563128954.db2.gz ZTSLFICRFROITB-RYUDHWBXSA-N 0 0 430.432 2.635 1 0 IFAFRN COc1ccccc1N1CCN(CCN2C(=O)c3cccc4c(N)ccc(c43)C2=O)CC1 ZINC000045314803 563129807 /nfs/dbraw/zinc/12/98/07/563129807.db2.gz REZPDGXSVZCSCN-UHFFFAOYSA-N 0 0 430.508 2.849 1 0 IFAFRN CNC(=O)[C@@H]1Cc2c3cccc(C)c3[nH]c2[C@@]2(N1)C(=O)Nc1ccc(OC(F)(F)F)cc12 ZINC000045323158 563130705 /nfs/dbraw/zinc/13/07/05/563130705.db2.gz NHJHKSZFYRFJIO-HRAATJIYSA-N 0 0 444.413 2.831 1 0 IFAFRN COc1ccc(C2=NN(Cc3ccc(CN4CCOCC4)cc3)C(=O)[C@@H]3C[C@H]23)cc1OC ZINC000045391442 563134038 /nfs/dbraw/zinc/13/40/38/563134038.db2.gz QVJXVGDFFQSLTG-LEWJYISDSA-N 0 0 435.524 2.919 1 0 IFAFRN O=C1c2n[nH]cc2[C@@H](C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)[C@@H]1C1CC1 ZINC000049034692 563136138 /nfs/dbraw/zinc/13/61/38/563136138.db2.gz LWOGRYWBSQJZQD-HZPDHXFCSA-N 0 0 426.420 2.940 1 0 IFAFRN CC(C)OC(=O)N1CCC(COc2ccc(N3CCN(C(=O)N(C)C)CC3)nc2)CC1 ZINC000049055698 563137175 /nfs/dbraw/zinc/13/71/75/563137175.db2.gz QUFNQJPLOOKXGX-UHFFFAOYSA-N 0 0 433.553 2.521 1 0 IFAFRN CC1CCN(C(=O)c2c(F)cccc2OCC(=O)N[C@H](CO)Cc2ccccc2)CC1 ZINC000049070483 563137728 /nfs/dbraw/zinc/13/77/28/563137728.db2.gz CJVGGNQSJCAKDP-IBGZPJMESA-N 0 0 428.504 2.796 1 0 IFAFRN COc1cc(OC)cc(C(=O)Nc2n[nH]c3c2CN(C(=O)[C@@H](OC)c2ccccc2)C3)c1 ZINC000053296011 563141843 /nfs/dbraw/zinc/14/18/43/563141843.db2.gz VDZYFAVQSNBHKI-FQEVSTJZSA-N 0 0 436.468 2.909 1 0 IFAFRN CC(C)c1cc(C(=O)N2CCC[C@@H](N3CCN(c4ccccc4F)CC3)C2)nc(N)n1 ZINC000055074644 563142343 /nfs/dbraw/zinc/14/23/43/563142343.db2.gz NORKTBNKMGUBJW-QGZVFWFLSA-N 0 0 426.540 2.748 3 0 IFAFRN CC1=C(C(=O)N2CCOCC2)C[C@H](CC(=O)NC2CCCC2)C(=O)N1Cc1ccccc1 ZINC000061922005 563149318 /nfs/dbraw/zinc/14/93/18/563149318.db2.gz FYEFDVPEBDBHFH-HXUWFJFHSA-N 0 0 439.556 2.617 3 0 IFAFRN COc1ccc(C(=O)N(C)[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C(=O)[C@H]2CO)cc1 ZINC000061924231 563149630 /nfs/dbraw/zinc/14/96/30/563149630.db2.gz GXRITXKLOVZTCS-BVSLBCMMSA-N 0 0 433.508 2.755 3 0 IFAFRN O=C(NC1CC1)c1ccc2c(c1)C[C@@H](c1nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]1)CO2 ZINC000066077241 563157688 /nfs/dbraw/zinc/15/76/88/563157688.db2.gz VFAIQZQSSKJRCW-MRXNPFEDSA-N 0 0 427.464 2.924 1 0 IFAFRN NS(=O)(=O)c1ccc(CN2C(=O)c3ccccc3[C@@]2(O)c2ccc(Cl)cc2)cc1 ZINC000066102145 563158483 /nfs/dbraw/zinc/15/84/83/563158483.db2.gz WFQKXJXPGWNYAI-NRFANRHFSA-N 0 0 428.897 2.837 1 0 IFAFRN COCCOc1cc2nc(-c3cc(F)ccc3[O-])nc(N[C@H]3CC[NH2+]C3)c2cc1OC ZINC000066113734 563159159 /nfs/dbraw/zinc/15/91/59/563159159.db2.gz YGSLRVBZRCPLON-AWEZNQCLSA-N 0 0 428.464 2.949 1 0 IFAFRN CCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(OCCC)O[C@H]2[C@@]1(C)F ZINC000066259666 563160605 /nfs/dbraw/zinc/16/06/05/563160605.db2.gz CDGQHRQCOAKGKZ-MMVPDAFWSA-N 0 0 445.388 2.773 1 0 IFAFRN Cc1[nH]c2ccccc2c1C(=O)c1nn(-c2ccccc2)nc1NC(=O)c1c[nH]nc1N ZINC000071316092 563161857 /nfs/dbraw/zinc/16/18/57/563161857.db2.gz WTOLRSWAPPMNEG-UHFFFAOYSA-N 0 0 426.440 2.846 1 0 IFAFRN O=C1NCCN1c1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1 ZINC000073141399 563169050 /nfs/dbraw/zinc/16/90/50/563169050.db2.gz LVAJSWICQDDDIF-UHFFFAOYSA-N 0 0 443.266 2.622 1 0 IFAFRN COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@@H]2C)cc1NS(C)(=O)=O ZINC000073279272 563171760 /nfs/dbraw/zinc/17/17/60/563171760.db2.gz DYVHPJBHLVNHSQ-ZDUSSCGKSA-N 0 0 440.543 2.605 1 0 IFAFRN COc1cc(OC)c(S(=O)(=O)NCc2ccccc2Br)cc1NC(C)=O ZINC000073293832 563171926 /nfs/dbraw/zinc/17/19/26/563171926.db2.gz HEIRPWORKWJGJB-UHFFFAOYSA-N 0 0 443.319 2.903 1 0 IFAFRN O=C1NCc2cc(-c3cnc(Nc4ccc(N5CCOCC5)cc4)c4ncnn43)ccc21 ZINC000073294157 563171990 /nfs/dbraw/zinc/17/19/90/563171990.db2.gz ZDLDULHTZCUMMG-UHFFFAOYSA-N 0 0 427.468 2.615 1 0 IFAFRN CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)/C=C\Cl)cc2)CC1 ZINC000084741682 563179206 /nfs/dbraw/zinc/17/92/06/563179206.db2.gz HSJFIKQFCGIASR-HJWRWDBZSA-N 0 0 429.926 2.619 1 0 IFAFRN Cc1cc2c(cc1Cl)NC(=O)[C@]2(NC(=O)CN1CCN(C)CC1)c1ccccc1Cl ZINC000095554426 563181246 /nfs/dbraw/zinc/18/12/46/563181246.db2.gz JEJMGRCSHMSQSA-QFIPXVFZSA-N 0 0 447.366 2.861 1 0 IFAFRN CCOC(=O)C(=O)N(Cc1cc(F)cc(F)c1)c1ccc2c(c1)O[C@](C)(CO)CN2C ZINC000095564435 563183170 /nfs/dbraw/zinc/18/31/70/563183170.db2.gz PHBZPHZFKWGSFE-QFIPXVFZSA-N 0 0 434.439 2.641 1 0 IFAFRN Cc1ccc(N2CCOCC2)c(N2CCN(Cc3ccc(F)cc3Cl)C(=O)C2=O)c1 ZINC000095565320 563183255 /nfs/dbraw/zinc/18/32/55/563183255.db2.gz COVSMBICXOBRQC-UHFFFAOYSA-N 0 0 431.895 3.000 1 0 IFAFRN CC(C)CS(=O)(=O)N1Cc2ccc(S(=O)(=O)c3ccc4c(c3)OCCO4)cc2C1 ZINC000095571672 563184543 /nfs/dbraw/zinc/18/45/43/563184543.db2.gz JLKWWVFRSOSWOK-UHFFFAOYSA-N 0 0 437.539 2.592 1 0 IFAFRN C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)CC1 ZINC000095573654 563185163 /nfs/dbraw/zinc/18/51/63/563185163.db2.gz WZTJFZPMDNYCQU-UHFFFAOYSA-N 0 0 443.525 2.891 1 0 IFAFRN COc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(OC3CCCC3)O[C@H]2[C@@]1(C)F ZINC000095574389 563185339 /nfs/dbraw/zinc/18/53/39/563185339.db2.gz WAJKSHRLIZQLOD-MMVPDAFWSA-N 0 0 443.372 2.525 1 0 IFAFRN Cc1nc(S(C)(=O)=O)ccc1NCc1cnn(C2CCN(C(=O)OC(C)C)CC2)c1 ZINC000095596152 563191455 /nfs/dbraw/zinc/19/14/55/563191455.db2.gz QUWCIKHGEJGREN-UHFFFAOYSA-N 0 0 435.550 2.784 1 0 IFAFRN O=C1c2ccccc2[C@H](c2nnnn2-c2ccc3c(c2)OCCO3)N1Cc1cccnc1 ZINC000095599117 563192321 /nfs/dbraw/zinc/19/23/21/563192321.db2.gz QMNVEROFWCOCSQ-OAQYLSRUSA-N 0 0 426.436 2.574 3 0 IFAFRN O=C(NCc1ccccc1)[C@@H](c1ccc(F)cc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000095600165 563192569 /nfs/dbraw/zinc/19/25/69/563192569.db2.gz AFRJYKCOPXXLJI-FCHUYYIVSA-N 0 0 425.504 2.506 3 0 IFAFRN COc1ccc(CN2C(=O)CSC[C@]2(C)C(=O)Nc2ccc3c(c2)OCCO3)cc1 ZINC000095600794 563192663 /nfs/dbraw/zinc/19/26/63/563192663.db2.gz QBXXXPHYWXXHFV-JOCHJYFZSA-N 0 0 428.510 2.939 3 0 IFAFRN O=C(c1ccccc1F)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1 ZINC000095871629 563194637 /nfs/dbraw/zinc/19/46/37/563194637.db2.gz WHMFVSQRSYIDSS-GPXNEJASSA-N 0 0 431.467 2.699 1 0 IFAFRN CS(=O)(=O)c1ccc(-c2cccc3nc(Nc4cccc(S(C)(=O)=O)c4)nn32)cc1 ZINC000096169619 563195432 /nfs/dbraw/zinc/19/54/32/563195432.db2.gz ODDLHEONBQLYGR-UHFFFAOYSA-N 0 0 442.522 2.947 1 0 IFAFRN NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccn(C(F)F)c(=O)c2)cc1 ZINC000150560795 581100915 /nfs/dbraw/zinc/10/09/15/581100915.db2.gz FIZIEQVDEPGNOZ-UHFFFAOYSA-N 0 0 434.346 2.762 1 0 IFAFRN COc1cc([C@H]2Oc3c(OC)cc4ccc(=O)oc4c3O[C@@H]2COC(C)=O)ccc1O ZINC000013400186 291345744 /nfs/dbraw/zinc/34/57/44/291345744.db2.gz ICLAWMWLMZMRGC-IEBWSBKVSA-N 0 0 428.393 2.960 1 0 biogenic,in-vitro IFAFRN O=C(CCN1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O)OCC(=O)c1ccc(Br)cc1 ZINC000008449998 556180979 /nfs/dbraw/zinc/18/09/79/556180979.db2.gz NUTXLJRMNAMPLA-WVMBZCLNSA-N 0 0 434.286 2.596 1 0 IFAFRN Cc1c(N(Cc2ccccc2)Cc2ccccc2)nc(S(C)(=O)=O)nc1S(C)(=O)=O ZINC000001618948 562923159 /nfs/dbraw/zinc/92/31/59/562923159.db2.gz LFDTZMZXXNDDPJ-UHFFFAOYSA-N 0 0 445.566 2.799 1 0 IFAFRN O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c1c(F)ccc2-c1nnco1 ZINC000003648810 562937355 /nfs/dbraw/zinc/93/73/55/562937355.db2.gz MUMHVCDCVFJSIS-UHFFFAOYSA-N 0 0 447.426 2.524 1 0 IFAFRN Cc1ccc(Cl)cc1N1CCN(C(=O)CCS(=O)(=O)c2cccc3nonc32)CC1 ZINC000003665122 562937583 /nfs/dbraw/zinc/93/75/83/562937583.db2.gz PTANRCXZRPKOCY-UHFFFAOYSA-N 0 0 448.932 2.697 3 0 IFAFRN CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 ZINC000003830334 562938982 /nfs/dbraw/zinc/93/89/82/562938982.db2.gz VOVIALXJUBGFJZ-WBUYKUPNSA-N 0 0 430.541 2.717 1 0 IFAFRN COc1cc2c(cc1OC)[C@@H]1CN3C(=O)CC[C@@H]3[C@H](O)[C@@H]1c1cc(OC)c(OC)cc1-2 ZINC000006041141 562946059 /nfs/dbraw/zinc/94/60/59/562946059.db2.gz KIQPXAFGDZHFOT-GVAOLFSASA-N 0 0 425.481 2.934 1 0 IFAFRN COc1ccc(N(CC(=O)NCc2cccs2)S(=O)(=O)c2c(C)nn(C)c2C)cc1 ZINC000006577792 562947859 /nfs/dbraw/zinc/94/78/59/562947859.db2.gz ZHQJKTYGOKZPEQ-UHFFFAOYSA-N 0 0 448.570 2.619 3 0 IFAFRN COc1ccc(C)cc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 ZINC000006577807 562947882 /nfs/dbraw/zinc/94/78/82/562947882.db2.gz XVSXBVBMUORHRU-IBGZPJMESA-N 0 0 443.525 2.680 3 0 IFAFRN CCOc1ccc(OCC)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccnc3)C2)c1 ZINC000006578111 562948003 /nfs/dbraw/zinc/94/80/03/562948003.db2.gz CUZPMTJYXQABDK-MRXNPFEDSA-N 0 0 433.530 2.918 3 0 IFAFRN CCOc1ccc(OCC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccnc3)C2)c1 ZINC000006578112 562948015 /nfs/dbraw/zinc/94/80/15/562948015.db2.gz CUZPMTJYXQABDK-INIZCTEOSA-N 0 0 433.530 2.918 3 0 IFAFRN CCC[C@@H]1O[C@@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@@]5(C)[C@H]4[C@H](O)C[C@@]3(C)[C@@]2(C(=O)CO)O1 ZINC000008035359 562949001 /nfs/dbraw/zinc/94/90/01/562949001.db2.gz VOVIALXJUBGFJZ-HEBSEBMBSA-N 0 0 430.541 2.717 1 0 IFAFRN CO[C@@H]1COC(=O)C/C=C\[C@H](C)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C\[C@H]1C ZINC000008035588 562949023 /nfs/dbraw/zinc/94/90/23/562949023.db2.gz GWRLQYXJWRPPCU-ZGWRGFPQSA-N 0 0 443.540 2.994 1 0 IFAFRN Cc1ccc(NC(=O)Cn2c3ccccc3c(=O)n(Cc3ccc4c(c3)OCO4)c2=O)cc1 ZINC000008593541 562952752 /nfs/dbraw/zinc/95/27/52/562952752.db2.gz KRZSGSKQIUBMTF-UHFFFAOYSA-N 0 0 443.459 2.887 1 0 IFAFRN CCOC(=O)c1ccc(NC(=O)Cn2c3c(c(C)nn3C)c(C(F)(F)F)cc2=O)cc1 ZINC000008604790 562956431 /nfs/dbraw/zinc/95/64/31/562956431.db2.gz GUWASRAVPIUYBA-UHFFFAOYSA-N 0 0 436.390 2.878 1 0 IFAFRN CCc1[nH]nc(C(=O)N2CCC[C@@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)c1C ZINC000011935772 562979867 /nfs/dbraw/zinc/97/98/67/562979867.db2.gz KZSQRBNZSZNIGB-IBGZPJMESA-N 0 0 438.576 2.657 3 0 IFAFRN COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)NC(C)(C)CO)c3C3CC3)ncc1CC2 ZINC000012022778 562980293 /nfs/dbraw/zinc/98/02/93/562980293.db2.gz IWEUHLKUOPQJDK-UHFFFAOYSA-N 0 0 433.512 2.815 1 0 IFAFRN COc1ccc(CN2CCC[C@H](n3cc(C(=O)N4CCCCC4)nn3)C2)c(OC)c1OC ZINC000012026956 562980403 /nfs/dbraw/zinc/98/04/03/562980403.db2.gz KTWUNKLGMIDPBK-SFHVURJKSA-N 0 0 443.548 2.767 1 0 IFAFRN CN1CCN(c2nc(NCCCc3ccccc3)nc(NCc3ccc(O)cc3)n2)CC1 ZINC000012353893 562981223 /nfs/dbraw/zinc/98/12/23/562981223.db2.gz RTJMIJZJDCZBFG-UHFFFAOYSA-N 0 0 433.560 2.986 1 0 IFAFRN O=C(C[C@@H]1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1)NCCOc1cccnc1 ZINC000012449024 562982197 /nfs/dbraw/zinc/98/21/97/562982197.db2.gz GBFBXWIZYNCBMI-XMMPIXPASA-N 0 0 444.535 2.634 3 0 IFAFRN COC(=O)/C=C/c1ccc2c(c1)S(=O)(=O)N(Cc1ccc(OC)cc1)[C@H]2CC(=O)OC ZINC000012478767 562982349 /nfs/dbraw/zinc/98/23/49/562982349.db2.gz JMMIENCWFWDMBX-SSVWKNEZSA-N 0 0 445.493 2.690 3 0 IFAFRN COc1ccc(-c2nc(CN3CCC(C(=O)N4CCOCC4)CC3)c(C)o2)c(OC)c1 ZINC000012702383 562982871 /nfs/dbraw/zinc/98/28/71/562982871.db2.gz RFNQVQSMGHVHJI-UHFFFAOYSA-N 0 0 429.517 2.738 3 0 IFAFRN COC(=O)[C@H](CCSC)N(C(=O)c1ccccc1)C1CCN(Cc2c[nH]cn2)CC1 ZINC000013472198 562987865 /nfs/dbraw/zinc/98/78/65/562987865.db2.gz OCIJDRQRGWQUAT-FQEVSTJZSA-N 0 0 430.574 2.811 1 0 IFAFRN CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)/C=C/c1cccc(Br)c1 ZINC000013473321 562988203 /nfs/dbraw/zinc/98/82/03/562988203.db2.gz BHDJDVQPYHKLHE-AJCOFZJISA-N 0 0 435.318 2.593 1 0 IFAFRN COc1cc2ncnc(N3CCN(C(=O)NCc4ccc(F)cc4)CC3)c2cc1OC ZINC000013491499 562990453 /nfs/dbraw/zinc/99/04/53/562990453.db2.gz WUGBILBBRYOILX-UHFFFAOYSA-N 0 0 425.464 2.818 1 0 IFAFRN Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCc1ncccc1F ZINC000013493146 562990824 /nfs/dbraw/zinc/99/08/24/562990824.db2.gz UPYFICZRANWLAQ-UHFFFAOYSA-N 0 0 431.418 2.606 1 0 IFAFRN O=C(Cc1c(F)ccc(NS(=O)(=O)Cc2ccccc2)c1F)NCCCn1ccnc1 ZINC000013527414 562991805 /nfs/dbraw/zinc/99/18/05/562991805.db2.gz NBDPWGFQTIQGHE-UHFFFAOYSA-N 0 0 448.495 2.852 1 0 IFAFRN NC(=O)c1ccc2[nH]c3c(ncnc3N3CCN(CCc4ccc(F)c(F)c4)CC3)c2c1 ZINC000013559654 562994040 /nfs/dbraw/zinc/99/40/40/562994040.db2.gz PWCYDIFASUTCSI-UHFFFAOYSA-N 0 0 436.466 2.853 1 0 IFAFRN COC(=O)COc1cc2c(c3c1c(C(=O)C(N)=O)c(C)n3Cc1ccccc1F)CCC2 ZINC000013608876 562997620 /nfs/dbraw/zinc/99/76/20/562997620.db2.gz LZFLHKNBFLXROB-UHFFFAOYSA-N 0 0 438.455 2.846 1 0 IFAFRN CCOC(=O)CCCOc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1 ZINC000013646394 562998769 /nfs/dbraw/zinc/99/87/69/562998769.db2.gz OJXNTDHQQMJPKJ-UHFFFAOYSA-N 0 0 425.489 2.819 1 0 in-vitro IFAFRN O=C([O-])c1cn(-c2ccc(F)cc2F)c2c(F)c(N3C[C@@H]4C[C@H]3C[NH2+]4)c(F)cc2c1=O ZINC000013650293 562999117 /nfs/dbraw/zinc/99/91/17/562999117.db2.gz BUZDSVLSXXVTJF-QWRGUYRKSA-N 0 0 433.361 2.796 1 0 IFAFRN CCC[C@H](NC(=O)c1ccc(C(N)=[NH2+])cc1)C(C)(C)C(=O)N1CCC(CC(=O)[O-])CC1 ZINC000013779856 563006217 /nfs/dbraw/zinc/00/62/17/563006217.db2.gz ZFSXCHHVEXOSLC-SFHVURJKSA-N 0 0 430.549 2.609 1 0 IFAFRN NC(=[NH2+])N1CCc2ccc(O[C@H](C(=O)[O-])c3ccc(OC4CCOCC4)cc3)cc2C1 ZINC000013782202 563006729 /nfs/dbraw/zinc/00/67/29/563006729.db2.gz ZLUVBHBXQYRUJC-NRFANRHFSA-N 0 0 425.485 2.701 1 0 IFAFRN CCn1c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C)cc4)cc3)nc2c(=O)n(CC)c1=O ZINC000013806309 563008530 /nfs/dbraw/zinc/00/85/30/563008530.db2.gz QSLQKBGBPSFDMJ-UHFFFAOYSA-N 0 0 447.495 2.919 1 0 IFAFRN Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccc2nc(N)sc2c1 ZINC000013818872 563009763 /nfs/dbraw/zinc/00/97/63/563009763.db2.gz YFEIJKDAJRFHSE-UHFFFAOYSA-N 0 0 448.552 2.715 1 0 IFAFRN CC(C)C[C@H](NC(=O)CCSc1cccc2ccccc21)C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000013819133 563009775 /nfs/dbraw/zinc/00/97/75/563009775.db2.gz DOIAAMNEXGWYFQ-BSRJHKFKSA-N 0 0 444.553 2.603 1 0 IFAFRN CC(=O)N1CCN(Cc2ccc3[nH]c(-c4n[nH]c5cc(-c6nn[nH]n6)ccc54)cc3c2)CC1 ZINC000014949217 563015592 /nfs/dbraw/zinc/01/55/92/563015592.db2.gz CRORYKZRUAIGSN-UHFFFAOYSA-N 0 0 441.499 2.555 1 0 IFAFRN CC1CCN(C(=O)c2nc[nH]c2C(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)CC1 ZINC000015937117 563019159 /nfs/dbraw/zinc/01/91/59/563019159.db2.gz SKTPWSMHTZOBOI-SFHVURJKSA-N 0 0 440.544 2.965 3 0 IFAFRN CCN1CCN(C(=O)CCc2c(C)c3c(C)nn(-c4ccccc4)c3n(CC)c2=O)CC1 ZINC000015942477 563019702 /nfs/dbraw/zinc/01/97/02/563019702.db2.gz ULCRUMYQZSREPE-UHFFFAOYSA-N 0 0 435.572 2.921 3 0 IFAFRN CC(=O)NC[C@H]1CN(c2ccc(N3CCC(=C[C@@H](C)OC(C)=O)CC3)c(F)c2)C(=O)O1 ZINC000026291552 563030860 /nfs/dbraw/zinc/03/08/60/563030860.db2.gz RURIDKJJIXWPPJ-KUHUBIRLSA-N 0 0 433.480 2.765 1 0 IFAFRN CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCO[C@@H](O)[C@@H]1Cc1ccccc1 ZINC000026392968 563031716 /nfs/dbraw/zinc/03/17/16/563031716.db2.gz YDNOFGWPYHDALS-QZNHQXDQSA-N 0 0 426.513 2.726 1 0 IFAFRN CC(C)n1cnc2c1nc(N(CCO)CCO)nc2NCc1ccc(Br)cc1 ZINC000026644131 563034452 /nfs/dbraw/zinc/03/44/52/563034452.db2.gz KXWPJLNSYQKTCM-UHFFFAOYSA-N 0 0 449.353 2.573 1 0 IFAFRN COc1c(N2C[C@H]([NH3+])[C@H](C(F)(F)F)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000026717251 563035519 /nfs/dbraw/zinc/03/55/19/563035519.db2.gz VXCGPGODGKOOQK-YPMHNXCESA-N 0 0 429.370 2.508 1 0 IFAFRN CC(=O)c1ccc(OCCCN2CC[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C2)cc1 ZINC000026828067 563037150 /nfs/dbraw/zinc/03/71/50/563037150.db2.gz JWVSNNPXFZNTNU-LPHOPBHVSA-N 0 0 433.549 2.762 1 0 IFAFRN COc1ccc(C(=O)c2c(C)n(CCN3CCS(=O)(=O)CC3)c3ccccc32)cc1 ZINC000026834651 563037389 /nfs/dbraw/zinc/03/73/89/563037389.db2.gz PDVZRTWLUGCWTF-UHFFFAOYSA-N 0 0 426.538 2.920 1 0 IFAFRN C[C@H](O)[C@@H]1C(=O)N=C2Nc3ccc(OCCCC(=O)N(C)C4CCCCC4)cc3CN21 ZINC000026936513 563037919 /nfs/dbraw/zinc/03/79/19/563037919.db2.gz HCBHJNHOGXHCLR-YCRPNKLZSA-N 0 0 428.533 2.510 1 0 IFAFRN O=C1N2C3CCC2(CC3)[C@@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc2n[nH]cc2c1 ZINC000027179084 563040112 /nfs/dbraw/zinc/04/01/12/563040112.db2.gz FESCFDVJPAYJDY-KSSRGKEMSA-N 0 0 432.524 2.829 1 0 IFAFRN CCO[C@H]1c2c(nc3cccc(O)c3c2CC)-c2cc3c(c(=O)n21)COC(=O)[C@]3(O)CC ZINC000027192885 563040400 /nfs/dbraw/zinc/04/04/00/563040400.db2.gz DORNTYJGROZVFR-UPVQGACJSA-N 0 0 436.464 2.883 1 0 IFAFRN CCNC(=O)C(=O)[C@@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cccc2ccccc21 ZINC000027327021 563041581 /nfs/dbraw/zinc/04/15/81/563041581.db2.gz XWPMWIRSEUHFET-RTWAWAEBSA-N 0 0 439.556 2.513 1 0 IFAFRN COc1cc2nc(N3CCN(C(=O)/C=C/c4cccc(C)c4)CC3)nc(N)c2cc1OC ZINC000027408155 563041852 /nfs/dbraw/zinc/04/18/52/563041852.db2.gz WMOHNUNXXAXDGG-BQYQJAHWSA-N 0 0 433.512 2.900 1 0 IFAFRN COc1ccccc1[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@@H]1[NH3+] ZINC000027417672 563042029 /nfs/dbraw/zinc/04/20/29/563042029.db2.gz VCHCNXOIPHDGLQ-YJBOKZPZSA-N 0 0 438.459 2.508 1 0 IFAFRN COc1cc2nc(N3CCN(C(=O)/C=C/c4ccsc4)CC3)nc(N)c2cc1OC ZINC000027423094 563042116 /nfs/dbraw/zinc/04/21/16/563042116.db2.gz LCTFXGSYAQBJQR-ONEGZZNKSA-N 0 0 425.514 2.653 1 0 IFAFRN CN1CCC=C(c2nsnc2OCCCOc2nsnc2C2=CCCN(C)C2)C1 ZINC000027523783 563043013 /nfs/dbraw/zinc/04/30/13/563043013.db2.gz OKNSKIGDRJKLIR-UHFFFAOYSA-N 0 0 434.591 2.675 1 0 IFAFRN CCC(C)(C)C(=O)C(=O)N1CCC[C@@H]1C(=O)OCCc1cc(OC)c(OC)c(OC)c1 ZINC000027555933 563043749 /nfs/dbraw/zinc/04/37/49/563043749.db2.gz JTUDMGXLSBMLDN-MRXNPFEDSA-N 0 0 435.517 2.794 1 0 IFAFRN CC(C)S(=O)(=O)c1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N ZINC000027880038 563047745 /nfs/dbraw/zinc/04/77/45/563047745.db2.gz CDDOEKGKHAUJAE-UHFFFAOYSA-N 0 0 426.477 2.840 1 0 IFAFRN CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4ccc(F)cc4)CC3)c(F)c2)C(=O)O1 ZINC000027980511 563048535 /nfs/dbraw/zinc/04/85/35/563048535.db2.gz NBAYHQZWSVELQH-IBGZPJMESA-N 0 0 430.455 2.753 1 0 IFAFRN C[C@H](c1nc2ccccc2c(=O)n1N1CCN(C)CC1)N(C)C(=O)Nc1ccc(F)cc1 ZINC000028368842 563053688 /nfs/dbraw/zinc/05/36/88/563053688.db2.gz LKRUNXUJUFCVMX-MRXNPFEDSA-N 0 0 438.507 2.644 1 0 IFAFRN O=S(=O)(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1ccc(Br)cc1 ZINC000028523856 563056380 /nfs/dbraw/zinc/05/63/80/563056380.db2.gz IVHLIDRSUFCKEE-RTBURBONSA-N 0 0 436.375 2.828 1 0 IFAFRN FC(F)(CNc1nccc2oc(Cc3ccccc3-n3cnnn3)nc21)[C@H]1CCCCN1 ZINC000028526999 563057080 /nfs/dbraw/zinc/05/70/80/563057080.db2.gz AWDJYEYUDBHRRD-QGZVFWFLSA-N 0 0 440.458 2.979 1 0 IFAFRN Nc1ncnc2c1ncn2Cc1ccc(-c2ccc(Cn3cnc4c3ncnc4N)cc2)cc1 ZINC000028708059 563062161 /nfs/dbraw/zinc/06/21/61/563062161.db2.gz MBWBSZOTNAKRBI-UHFFFAOYSA-N 0 0 448.494 2.894 1 0 IFAFRN CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cnco1)n2CCC(N)=O)C1CCCCC1 ZINC000028822751 563065722 /nfs/dbraw/zinc/06/57/22/563065722.db2.gz YLWZWYDMYANSHU-UHFFFAOYSA-N 0 0 438.488 2.557 1 0 IFAFRN O=C(NCCN1CCc2cc(F)ccc21)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1 ZINC000028888053 563068237 /nfs/dbraw/zinc/06/82/37/563068237.db2.gz LICKPXBTGHXYRW-NRFANRHFSA-N 0 0 446.567 2.685 1 0 IFAFRN NS(=O)(=O)c1ccc(CCNC(=S)NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 ZINC000028968146 563071050 /nfs/dbraw/zinc/07/10/50/563071050.db2.gz QMMKZBWCLBYRGR-UHFFFAOYSA-N 0 0 447.369 2.880 1 0 IFAFRN CCn1c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2c(=O)n(CC)c1=O ZINC000029056243 563073363 /nfs/dbraw/zinc/07/33/63/563073363.db2.gz PJJLCMDBCYNWAQ-UHFFFAOYSA-N 0 0 432.406 2.857 1 0 IFAFRN Cn1c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2c(=O)n(CC2CC2)c1=O ZINC000029055632 563073409 /nfs/dbraw/zinc/07/34/09/563073409.db2.gz NUMOUMWZKQANSP-UHFFFAOYSA-N 0 0 444.417 2.764 1 0 IFAFRN O=C(N[C@@H](Cc1cccnc1)C(=O)N1CCC(O)CC1)c1cc2cc(Cl)ccc2[nH]1 ZINC000029057226 563073529 /nfs/dbraw/zinc/07/35/29/563073529.db2.gz PSJYMXWDMNWMBL-FQEVSTJZSA-N 0 0 426.904 2.541 1 0 IFAFRN CCCn1c2[nH]c(-c3cc(C)n(CC(=O)Nc4ccccc4)n3)nc2c(=O)n(CCC)c1=O ZINC000029061475 563073657 /nfs/dbraw/zinc/07/36/57/563073657.db2.gz AYVZYCMCVGEXBA-UHFFFAOYSA-N 0 0 449.515 2.517 1 0 IFAFRN COc1cc2c(cc1OC)[C@H](c1ccc(Cl)cc1)N(C(=O)C(=O)N1CCOCC1)CC2 ZINC000029124227 563074135 /nfs/dbraw/zinc/07/41/35/563074135.db2.gz HMORVVYYXCMDPD-NRFANRHFSA-N 0 0 444.915 2.690 1 0 IFAFRN COc1ccc(-c2ccc(OC[C@@H](CN3C(=O)N(C)C(C)(C)C3=O)N(O)C=O)cc2)cc1 ZINC000029341079 563078496 /nfs/dbraw/zinc/07/84/96/563078496.db2.gz NOJIQYLBNRETQN-GOSISDBHSA-N 0 0 441.484 2.630 1 0 IFAFRN CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](Cc1ccccc1)C(N)=O ZINC000029404652 563079437 /nfs/dbraw/zinc/07/94/37/563079437.db2.gz DABGQNDZZXUUFS-VQTJNVASSA-N 0 0 425.529 2.677 1 0 IFAFRN CCN(CC)c1nc2cc(OC)c(OC)cc2c(NC[C@H](O)c2ccc(O)c(CO)c2)n1 ZINC000029417219 563080113 /nfs/dbraw/zinc/08/01/13/563080113.db2.gz JQUUVYXJKJUASD-IBGZPJMESA-N 0 0 442.516 2.837 1 0 IFAFRN NC(=O)[C@H](CO)N(Cc1cc(-c2ccccc2)on1)Cc1ccc(Br)cc1 ZINC000029563338 563082410 /nfs/dbraw/zinc/08/24/10/563082410.db2.gz TWBCCFFXQIPIMZ-SFHVURJKSA-N 0 0 430.302 2.953 1 0 IFAFRN O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCO)OCCc1c[nH]c2ccccc12 ZINC000029569161 563082793 /nfs/dbraw/zinc/08/27/93/563082793.db2.gz NCPPUHHFPZOIQV-QFIPXVFZSA-N 0 0 434.496 2.638 1 0 IFAFRN C[C@@H]1[C@@H]2[C@@H](C[NH3+])[C@@H]2CN1c1nc2c(cc1F)c(=O)c(C(=O)[O-])cn2-c1ccc(F)cc1F ZINC000032050590 563084008 /nfs/dbraw/zinc/08/40/08/563084008.db2.gz NCSHQODRFBIMCG-CDVHOHAESA-N 0 0 444.413 2.531 1 0 IFAFRN Cc1cccc2c1O[P@](=O)(OC[C@@H]1C[C@H](F)[C@H](n3cnc4c3nc[nH]c4=O)O1)OC2 ZINC000032017128 563084029 /nfs/dbraw/zinc/08/40/29/563084029.db2.gz IYKVVAGXWCLMQP-MDEHHYLMSA-N 0 0 436.336 2.788 1 0 IFAFRN O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1cnc2c(-c3ccccn3)cc[nH]c1-2 ZINC000033820025 563084796 /nfs/dbraw/zinc/08/47/96/563084796.db2.gz WXHSTEOWMXIVFQ-UHFFFAOYSA-N 0 0 439.475 2.792 1 0 IFAFRN COc1cc2c(cc1OC)[C@@H](O)[C@H]1COC(=O)[C@@H]1[C@@H]2c1cc(OC)c(OC)c(OC)c1 ZINC000033833728 563084854 /nfs/dbraw/zinc/08/48/54/563084854.db2.gz JQNGRAVMNACCCG-MYDCNYLUSA-N 0 0 430.453 2.698 1 0 IFAFRN C[C@@H]1C=C[C@](Cc2ccccc2)(C(=O)NCCN2CCOCC2)N1C(=O)c1ccccc1 ZINC000033913750 563085055 /nfs/dbraw/zinc/08/50/55/563085055.db2.gz IMGQSBWUHXRAII-RLWLMLJZSA-N 0 0 433.552 2.517 1 0 IFAFRN COc1cc2c(c(OC)c1)[C@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccccc1 ZINC000035827475 563090103 /nfs/dbraw/zinc/09/01/03/563090103.db2.gz YFQHJDFCAGQPRS-XQBPLPMBSA-N 0 0 434.492 2.776 1 0 IFAFRN CC(C)(C)OC(=O)NOCC(=O)N(Cc1ccccc1)C[C@H](O)COc1ccccc1 ZINC000036384222 563094309 /nfs/dbraw/zinc/09/43/09/563094309.db2.gz SOHLAYOCHOCUIZ-IBGZPJMESA-N 0 0 430.501 2.911 3 0 IFAFRN CCN(CC)C(=O)c1nc[nH]c1C(=O)NCc1ccc(CNC(=O)OC(C)(C)C)cc1 ZINC000036388191 563094760 /nfs/dbraw/zinc/09/47/60/563094760.db2.gz OZTMUJDPNDUSNX-UHFFFAOYSA-N 0 0 429.521 2.846 3 0 IFAFRN CS(=O)(=O)c1ccc(Oc2cc(OCCO)cc(C(=O)Nc3nccs3)c2)cc1 ZINC000038428722 563097713 /nfs/dbraw/zinc/09/77/13/563097713.db2.gz BBEMQDVKHJMPAU-UHFFFAOYSA-N 0 0 434.495 2.962 1 0 IFAFRN O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(Cc3ccsc3)CC2)c(F)c1 ZINC000040424021 563102856 /nfs/dbraw/zinc/10/28/56/563102856.db2.gz IZSNLEPJKREXNK-SFHVURJKSA-N 0 0 442.520 2.826 1 0 IFAFRN CCOC(=O)c1c2n(c3cc(N4CCN(CC(C)=O)CC4)c(F)cc3c1=O)[C@H](C)S2 ZINC000040498244 563104169 /nfs/dbraw/zinc/10/41/69/563104169.db2.gz JGRALVUIQHMDJU-ZDUSSCGKSA-N 0 0 433.505 2.653 1 0 IFAFRN O=C(NCc1ccccc1)c1cccn1-c1cc2[nH]c(=O)c(=O)[nH]c2cc1C(F)(F)F ZINC000040632138 563105631 /nfs/dbraw/zinc/10/56/31/563105631.db2.gz WOAKPTZFYKLRDU-UHFFFAOYSA-N 0 0 428.370 2.956 1 0 IFAFRN CCOC(=O)CC[C@H](NC(=O)[C@@H]1CCn2c(C(=O)c3ccccc3)ccc21)C(=O)OCC ZINC000040846833 563107507 /nfs/dbraw/zinc/10/75/07/563107507.db2.gz PRWXTYKHPDJLQP-MSOLQXFVSA-N 0 0 440.496 2.598 1 0 IFAFRN C[C@@H](Nc1nc(N)nc(-c2ccc(C[C@H]([NH3+])C(=O)[O-])nc2)n1)c1ccc2ccccc2c1 ZINC000040864412 563108646 /nfs/dbraw/zinc/10/86/46/563108646.db2.gz DIJNYDVGZLDZAL-YJYMSZOUSA-N 0 0 429.484 2.797 1 0 IFAFRN COc1ccccc1N1CCN(CCNC(=O)[C@@H]2CCCN2C(=O)C2CCCCC2)CC1 ZINC000040916079 563111362 /nfs/dbraw/zinc/11/13/62/563111362.db2.gz HFBMMSGCHIAIHB-QFIPXVFZSA-N 0 0 442.604 2.505 1 0 in-vitro IFAFRN CN1CCN(C(=O)c2ccc(CS(=O)(=O)c3cccc(Cl)c3)c(Cl)c2)CC1=O ZINC000040934879 563112573 /nfs/dbraw/zinc/11/25/73/563112573.db2.gz KBJKWKAQZMALRM-UHFFFAOYSA-N 0 0 441.336 2.882 1 0 IFAFRN O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)C2CCCC2)CC1 ZINC000040936142 563112751 /nfs/dbraw/zinc/11/27/51/563112751.db2.gz FMZBOHDOXHDWPM-UHFFFAOYSA-N 0 0 444.535 2.989 1 0 IFAFRN CC(=O)Oc1ccccc1C(=O)OCOC(=O)c1cccc(OCCCO[N+](=O)[O-])c1 ZINC000043068920 563118010 /nfs/dbraw/zinc/11/80/10/563118010.db2.gz BFPLHEYGJDYRAH-UHFFFAOYSA-N 0 0 433.369 2.560 1 0 IFAFRN COc1ccc([C@@H]2CC(c3ccc(OC)c(OC)c3)=NN2C(=O)CO[N+](=O)[O-])c(OC)c1 ZINC000043077405 563118362 /nfs/dbraw/zinc/11/83/62/563118362.db2.gz CJUSRFWYSOUUIC-KRWDZBQOSA-N 0 0 445.428 2.607 1 0 IFAFRN Fc1ccc(Cn2nnc3ncc(-c4cccc(OCCN5CCOCC5)c4)nc32)cc1 ZINC000043082730 563118587 /nfs/dbraw/zinc/11/85/87/563118587.db2.gz LBRSJIRWKUSQCA-UHFFFAOYSA-N 0 0 434.475 2.787 1 0 IFAFRN C[C@@H](NC(=O)C1(NC(=O)c2cncnc2)CC1)c1ccc(C(=O)N2[C@H](C)CC[C@@H]2C)cc1 ZINC000045339225 563131847 /nfs/dbraw/zinc/13/18/47/563131847.db2.gz VZTOQTNAMXNNBP-IXDOHACOSA-N 0 0 435.528 2.629 1 0 IFAFRN CS(=O)(=O)Nc1ccc(OCC(=O)NCCOc2ccc(Cl)c(Cl)c2)cc1 ZINC000045348782 563132081 /nfs/dbraw/zinc/13/20/81/563132081.db2.gz PSJFLWGMIOSZTL-UHFFFAOYSA-N 0 0 433.313 2.939 1 0 IFAFRN O=C(Cc1nnc(-c2cccc(Cl)c2)o1)N1CCC(n2c(=O)[nH]c3ncccc32)CC1 ZINC000045370547 563133374 /nfs/dbraw/zinc/13/33/74/563133374.db2.gz POMYLLNSOVUYIH-UHFFFAOYSA-N 0 0 438.875 2.834 1 0 IFAFRN O=C(NC[C@H](O)c1ccccc1)c1ccc(N2CCC3(CC2)Oc2ccccc2C3=O)nn1 ZINC000045386025 563133822 /nfs/dbraw/zinc/13/38/22/563133822.db2.gz ZVZNQIQSIUMNAS-FQEVSTJZSA-N 0 0 444.491 2.554 1 0 IFAFRN COC(=O)OC[C@H]1O[C@H](n2c(Cl)c(C=O)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O ZINC000049031763 563135845 /nfs/dbraw/zinc/13/58/45/563135845.db2.gz PVADVLLJHQWJLX-BHPKHCPMSA-N 0 0 438.647 2.816 1 0 IFAFRN CCN(CC)c1nc2c(S(=O)(=O)c3ccccc3)nnn2c2cc(OC)c(OC)cc21 ZINC000049045883 563136560 /nfs/dbraw/zinc/13/65/60/563136560.db2.gz NSTLGSXQHSAIIB-UHFFFAOYSA-N 0 0 441.513 2.974 1 0 IFAFRN CC(=O)OC(COC(=O)/C=C/c1ccc(O)cc1)COC(=O)/C=C/c1ccc(O)cc1 ZINC000049784427 563139613 /nfs/dbraw/zinc/13/96/13/563139613.db2.gz FLRAKBZPZXCSQN-PWHKKFIBSA-N 0 0 426.421 2.843 1 0 IFAFRN COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](N3CCN(c4ccccc4)CC3)C2)c1 ZINC000055090322 563142281 /nfs/dbraw/zinc/14/22/81/563142281.db2.gz QIBPHRGTOOXQBA-HXUWFJFHSA-N 0 0 445.585 2.679 3 0 IFAFRN CN1CCC[C@@H](n2cc(S(=O)(=O)C3=C(Cl)N[C@H]4SC=CN34)c3cccnc32)C1 ZINC000055646897 563142563 /nfs/dbraw/zinc/14/25/63/563142563.db2.gz AGURDUIHGPJRCR-KZULUSFZSA-N 0 0 437.978 2.849 1 0 IFAFRN COc1cc(/C=c2\[nH]c3n(c2=O)[C@H](c2ccc(F)cc2)CCCN=3)ccc1-n1cnc(C)c1 ZINC000058592490 563145603 /nfs/dbraw/zinc/14/56/03/563145603.db2.gz DXWQSSGEGUJTAI-OCBOALCKSA-N 0 0 445.498 2.650 1 0 IFAFRN O=C(NCc1cccc(C(F)(F)F)c1)c1ccc2[nH]c([C@H]3C[C@H](O)[C@@H](CO)O3)nc2c1 ZINC000061896887 563147515 /nfs/dbraw/zinc/14/75/15/563147515.db2.gz AZTWNKFHNJYIDX-RCCFBDPRSA-N 0 0 435.402 2.695 3 0 IFAFRN CCN(CC)C(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)[C@H](CC(=O)NC2CC2)C1 ZINC000061923569 563149545 /nfs/dbraw/zinc/14/95/45/563149545.db2.gz IDGCGFVYRFHCIN-SFHVURJKSA-N 0 0 427.545 2.855 3 0 IFAFRN CCCCCn1cc(CN(C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)C2CC2)nn1 ZINC000064394281 563152772 /nfs/dbraw/zinc/15/27/72/563152772.db2.gz PAAREALBFARKGJ-JOCHJYFZSA-N 0 0 445.518 2.890 1 0 IFAFRN CNc1nc2sc3c(ncnc3NCCN3CCOCC3)c2c2c1COC(C)(C)C2 ZINC000064538980 563155000 /nfs/dbraw/zinc/15/50/00/563155000.db2.gz XFOVLZCCWBZMHW-UHFFFAOYSA-N 0 0 428.562 2.877 1 0 IFAFRN CCCCOc1ncc(Cc2cc([C@@H]3O[C@H](CC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cn1 ZINC000064540005 563155174 /nfs/dbraw/zinc/15/51/74/563155174.db2.gz HMCGDFODMALXIA-ADAARDCZSA-N 0 0 436.936 2.832 1 0 IFAFRN C[C@H](NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)C(=O)C(N)=O ZINC000064549718 563155728 /nfs/dbraw/zinc/15/57/28/563155728.db2.gz FVZXHWVHTMNNBW-VIFPVBQESA-N 0 0 429.782 2.506 1 0 IFAFRN COc1cccc(N2C(=O)C(Cl)=C(N3CCN(c4cccc(OC)c4)CC3)C2=O)c1 ZINC000064728548 563156795 /nfs/dbraw/zinc/15/67/95/563156795.db2.gz JDCWJIQXUUTICP-UHFFFAOYSA-N 0 0 427.888 2.850 1 0 IFAFRN Cc1cc(Nc2nc(N3CCN(C(=O)CCc4ccccc4)CC3)nn3cccc23)n[nH]1 ZINC000066104430 563158641 /nfs/dbraw/zinc/15/86/41/563158641.db2.gz CJPGWGLZKUWPFH-UHFFFAOYSA-N 0 0 430.516 2.786 1 0 IFAFRN COc1ccc(S(=O)(=O)N2CCS[C@H]2C(=O)NC2C3CC4CC(C3)CC2C4)cc1 ZINC000066258890 563160405 /nfs/dbraw/zinc/16/04/05/563160405.db2.gz PLOHHELARDKNLH-UQLYEZFFSA-N 0 0 436.599 2.700 1 0 IFAFRN O=C(Nc1cnccn1)[C@H](CC1CCCC1)n1ccc(S(=O)(=O)C2CCC2)cc1=O ZINC000071296044 563161684 /nfs/dbraw/zinc/16/16/84/563161684.db2.gz UHDZSSMOLOUCNL-SFHVURJKSA-N 0 0 430.530 2.725 1 0 IFAFRN Cn1cc(C(=O)c2nn(-c3ccccc3)nc2NC(=O)c2c[nH]nc2N)c2ccccc21 ZINC000071318252 563162012 /nfs/dbraw/zinc/16/20/12/563162012.db2.gz NSBJRZZLTITABZ-UHFFFAOYSA-N 0 0 426.440 2.548 1 0 IFAFRN CCS(=O)(=O)NC1CCN([C@@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 ZINC000072141452 563164671 /nfs/dbraw/zinc/16/46/71/563164671.db2.gz MUFFADVTDULLBO-SFHVURJKSA-N 0 0 428.480 2.989 1 0 IFAFRN COc1cccc(CNC(=O)c2[nH]c3nc(-c4cn[nH]c4)ccc3c2CN2CCOCC2)c1 ZINC000073170040 563169864 /nfs/dbraw/zinc/16/98/64/563169864.db2.gz CZYVRBPRTGDQLG-UHFFFAOYSA-N 0 0 446.511 2.724 1 0 IFAFRN O=C(NCc1ccccc1)OC[C@H](O)Cn1cc(CN2CCC(c3ccccc3)CC2)nn1 ZINC000073198554 563170094 /nfs/dbraw/zinc/17/00/94/563170094.db2.gz GXPRLRVJFRBHSS-XMMPIXPASA-N 0 0 449.555 2.945 1 0 IFAFRN Cc1nc(S(C)(=O)=O)ccc1Nc1cc(OC2CCN(C(=O)OC(C)C)CC2)ncn1 ZINC000073200583 563170331 /nfs/dbraw/zinc/17/03/31/563170331.db2.gz RRSQHAZOQJOIFI-UHFFFAOYSA-N 0 0 449.533 2.715 1 0 IFAFRN O=C(CCC(=O)N1CCOCC1)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4 ZINC000082158241 563173984 /nfs/dbraw/zinc/17/39/84/563173984.db2.gz WRWZLXQWAVZNQR-UHFFFAOYSA-N 0 0 445.475 2.515 1 0 IFAFRN O=c1nc(N2CCOCC2)cc(N(Cc2cccc3ccccc32)C[C@H](O)C(F)(F)F)[nH]1 ZINC000095557152 563181598 /nfs/dbraw/zinc/18/15/98/563181598.db2.gz MXWJAQNSLIHCBU-SFHVURJKSA-N 0 0 448.445 2.690 1 0 IFAFRN Cc1cnc(NC(=O)c2cc3nn(C)cc3c(Oc3cnc(C(=O)N(C)C)c(F)c3)c2)cn1 ZINC000095563083 563182829 /nfs/dbraw/zinc/18/28/29/563182829.db2.gz ZGSFQZZAENVCIS-UHFFFAOYSA-N 0 0 449.446 2.952 1 0 IFAFRN CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(C(C)C)c(C)c(=O)[nH]1 ZINC000095571587 563184564 /nfs/dbraw/zinc/18/45/64/563184564.db2.gz JJCOQCZLTSYGNR-UHFFFAOYSA-N 0 0 448.589 2.594 1 0 IFAFRN CS(=O)(=O)N1CCC2(CC1)CN=C1c3ccc(Br)cc3SC(=N)N1C2 ZINC000095574403 563185327 /nfs/dbraw/zinc/18/53/27/563185327.db2.gz KTHDVRJXJNQSDG-UHFFFAOYSA-N 0 0 443.392 2.594 1 0 IFAFRN O=C(OCc1ccccc1)N1C[C@@H](n2cc(-c3ccccn3)nn2)C[C@H]1C(=O)N1CCCC1 ZINC000095575094 563185505 /nfs/dbraw/zinc/18/55/05/563185505.db2.gz YDHVNENQKDYTSG-UGKGYDQZSA-N 0 0 446.511 2.915 1 0 IFAFRN O=C1N=C2SC([N+](=O)[O-])=CN2C2=NC(=S)N[C@@H](c3ccccc3C(F)(F)F)[C@@H]12 ZINC000095584825 563188614 /nfs/dbraw/zinc/18/86/14/563188614.db2.gz VDQVWCNZXOPOSI-ZJUUUORDSA-N 0 0 427.389 2.670 1 0 IFAFRN O=C1N=C2SC([N+](=O)[O-])=CN2C2=NC(=S)N[C@@H](c3c(Cl)cccc3Cl)[C@@H]12 ZINC000095585614 563188955 /nfs/dbraw/zinc/18/89/55/563188955.db2.gz AMAAVTIAJSORPS-ZJUUUORDSA-N 0 0 428.282 2.958 1 0 IFAFRN NS(=O)(=O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5[nH]cnc5c4)cc3C2)cc1 ZINC000095591867 563190477 /nfs/dbraw/zinc/19/04/77/563190477.db2.gz RUCDUJBXFVQAEL-UHFFFAOYSA-N 0 0 448.504 2.912 1 0 IFAFRN O=C(NCCC1CC1)c1ccc(N2CCN(C(=O)c3ccoc3C(F)(F)F)CC2)nn1 ZINC000095594259 563190926 /nfs/dbraw/zinc/19/09/26/563190926.db2.gz RCVPUPWQGZXUEJ-UHFFFAOYSA-N 0 0 437.422 2.581 1 0 IFAFRN O=C(NCc1ccccc1)[C@@H](c1ccc(F)cc1)N1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000095600167 563192561 /nfs/dbraw/zinc/19/25/61/563192561.db2.gz AFRJYKCOPXXLJI-FGZHOGPDSA-N 0 0 425.504 2.506 3 0 IFAFRN O=C(C[C@H]1C=C[C@@H](NC(=O)Nc2ccccc2F)[C@@H](CO)O1)NCc1ccc(Cl)cc1 ZINC000095600137 563192577 /nfs/dbraw/zinc/19/25/77/563192577.db2.gz VZEBIPCJRAVLRQ-NSISKUIASA-N 0 0 447.894 2.992 1 0 IFAFRN C[C@]1(c2nnnn2-c2ccc3c(c2)OCCO3)CCC(=O)N1CCc1c[nH]c2ccccc12 ZINC000095604065 563193643 /nfs/dbraw/zinc/19/36/43/563193643.db2.gz KMFBDBYFHRAFTR-XMMPIXPASA-N 0 0 444.495 2.995 3 0 IFAFRN CC(=O)N1CC2(C1)CN(c1nccnc1OC1CCN(c3ccc4ccccc4n3)CC1)C2 ZINC000096168776 563195270 /nfs/dbraw/zinc/19/52/70/563195270.db2.gz ZETYNRSJSYSDEY-UHFFFAOYSA-N 0 0 444.539 2.741 1 0 IFAFRN CS(=O)(=O)c1ccc(Nc2nc3cccc(-c4ccc(S(C)(=O)=O)cc4)n3n2)cc1 ZINC000096169618 563195387 /nfs/dbraw/zinc/19/53/87/563195387.db2.gz HSFOWOLIJOQLCU-UHFFFAOYSA-N 0 0 442.522 2.947 1 0 IFAFRN CCS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)CO)cc(-c3nccc(=O)[nH]3)c2)cc1 ZINC000096273784 563196925 /nfs/dbraw/zinc/19/69/25/563196925.db2.gz MBDMOOWXMYBAHP-AWEZNQCLSA-N 0 0 430.482 2.782 1 0 IFAFRN COc1cc(Nc2ncnc(Nc3ccccc3NS(C)(=O)=O)n2)cc(OC)c1OC ZINC000096273904 563196954 /nfs/dbraw/zinc/19/69/54/563196954.db2.gz TYTKIJGCEADWHX-UHFFFAOYSA-N 0 0 446.489 2.756 1 0 IFAFRN CC(=O)N1CCN(C(=O)c2ccc3nc(C)c(N(C)C(=O)CCc4ccccc4)n3c2)CC1 ZINC000096913732 563197938 /nfs/dbraw/zinc/19/79/38/563197938.db2.gz IFXMYLHNAAFQKG-UHFFFAOYSA-N 0 0 447.539 2.543 1 0 IFAFRN CC(C)C1=C2[C@H]3CC=C(CO)[C@H]4O[C@H]5[C@H](OC[C@H](O)[C@@H]5O)O[C@@H]4[C@@]3(C)CC[C@@]2(C)CC1 ZINC000015203083 571735204 /nfs/dbraw/zinc/73/52/04/571735204.db2.gz DMPGFSQMXITJPT-RSZJRCNASA-N 0 0 434.573 2.709 1 0 endogenous,in-man IFAFRN C/C=C(/C)C(=O)O[C@@H]1Cc2c(O)c3c(=O)cc(CO)oc3c(CCCO)c2OC1(C)C ZINC000085595318 291339370 /nfs/dbraw/zinc/33/93/70/291339370.db2.gz GCLQXXGBZMGWAO-OMLDUKLJSA-N 0 0 432.469 2.507 1 0 biogenic,in-vitro IFAFRN CC1(C)C[C@H](O)C[C@@]2(C)[C@H]1CC[C@H]1C[C@H]3C[C@]12CC[C@]3(C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000095918752 291341882 /nfs/dbraw/zinc/34/18/82/291341882.db2.gz HECZBOLMTSIADD-BBPKOXBDSA-N 0 0 438.605 2.604 1 0 biogenic,in-vitro IFAFRN CCCCC[C@H](O)/C=C/C=C(\C[C@H](O)CO)[C@H](CCCCCCC(=O)[O-])[NH2+]C[C@H](C)O ZINC000085490922 291342030 /nfs/dbraw/zinc/34/20/30/291342030.db2.gz JRTYBZLZAZUAMC-OFXAZMKMSA-N 0 0 443.625 2.918 1 0 biogenic,in-vitro IFAFRN COc1cc2c(c(CO)c1OC)C[C@@H]1c3c(c(OC)c4c(c3OC)OCO4)CCN1C2 ZINC000033753881 291345766 /nfs/dbraw/zinc/34/57/66/291345766.db2.gz GDGPIMLRHZVRSD-MRXNPFEDSA-N 0 0 429.469 2.598 1 0 biogenic,in-vitro IFAFRN CN1CCN(c2ncc3nc(CCc4ccccc4)c(=O)n(Cc4cccs4)c3n2)CC1 ZINC000004238355 132270957 /nfs/dbraw/zinc/27/09/57/132270957.db2.gz QKOUAOBAQPSAFM-UHFFFAOYSA-N 0 0 446.580 2.833 1 0 IFAFRN O=c1c(CCc2ccccc2)nc2cnc(N3CCOCC3)nc2n1Cc1cccs1 ZINC000004238885 132271160 /nfs/dbraw/zinc/27/11/60/132271160.db2.gz FIPIBPFUQQRUJD-UHFFFAOYSA-N 0 0 433.537 2.918 1 0 IFAFRN O=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CCOCC3)nc2n1C[C@H]1CCCO1 ZINC000004239002 132271210 /nfs/dbraw/zinc/27/12/10/132271210.db2.gz TZOMWMPEVJZHLQ-MRXNPFEDSA-N 0 0 427.892 2.523 1 0 IFAFRN CN1CCN(c2ncc3nc(-c4ccccc4)c(=O)n(CCc4ccccc4)c3n2)CC1 ZINC000004238887 132271248 /nfs/dbraw/zinc/27/12/48/132271248.db2.gz DKQSPIGXWJGMKW-UHFFFAOYSA-N 0 0 426.524 2.848 1 0 IFAFRN O=C([O-])C[N@@H+]1CCCC[C@@H]1CNC(=O)c1cc(OCC(F)F)ccc1OCC(F)F ZINC000021986322 527608288 /nfs/dbraw/zinc/60/82/88/527608288.db2.gz LNOBWGIWSIHCBO-GFCCVEGCSA-N 0 0 436.402 2.643 2 0 IFAFRN CN1CCN(c2ncc3nc(-c4ccc(F)cc4)c(=O)n(Cc4cccs4)c3n2)CC1 ZINC000004239066 536426608 /nfs/dbraw/zinc/42/66/08/536426608.db2.gz ZWEGZPBSFZHQBD-UHFFFAOYSA-N 0 0 436.516 2.854 1 0 IFAFRN CCOC(=O)C1=C2C(=O)N(c3cc(C)cc(C)c3)C(=O)[C@]2(c2ccc(Cl)cc2)NN1 ZINC000000631876 562918835 /nfs/dbraw/zinc/91/88/35/562918835.db2.gz VSOVJDMDOBUTKW-HTAPYJJXSA-N 0 0 425.872 2.864 3 0 IFAFRN COc1ccc(CN(C2CCCC2)S(=O)(=O)c2ccc(-n3cnnn3)cc2)cc1OC ZINC000001357099 562921382 /nfs/dbraw/zinc/92/13/82/562921382.db2.gz URJKUCXXOIRRKM-UHFFFAOYSA-N 0 0 443.529 2.813 3 0 IFAFRN CC(C)(C)OC(=O)N1C[C@H](n2cc(-c3ccc(O)cc3)c3c2ncnc3N)C[C@H]1CO ZINC000001487489 562922219 /nfs/dbraw/zinc/92/22/19/562922219.db2.gz XTBKOSKTJJXBTP-CABCVRRESA-N 0 0 425.489 2.929 1 0 IFAFRN COc1cc([C@@H]2c3cc(OC)c(OC)c(O)c3C(=O)[C@H]3CCC(=O)N32)cc(OC)c1OC ZINC000001654656 562923981 /nfs/dbraw/zinc/92/39/81/562923981.db2.gz RLOKLHMSZGDOPT-BFUOFWGJSA-N 0 0 443.452 2.712 1 0 IFAFRN COc1ccc(Cl)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c21 ZINC000003591434 562936707 /nfs/dbraw/zinc/93/67/07/562936707.db2.gz FCDQSRYKNBOBTQ-UHFFFAOYSA-N 0 0 425.872 2.997 1 0 IFAFRN COc1ccccc1-c1ccc(=O)n(CC(=O)Nc2ccc(C(=O)N3CCCC3)cc2)n1 ZINC000004354596 562943165 /nfs/dbraw/zinc/94/31/65/562943165.db2.gz HZTVALKRHCQYKV-UHFFFAOYSA-N 0 0 432.480 2.794 3 0 IFAFRN COC(=O)N1[C@H]2[C@@H](C[C@@]1(C)C(=O)OC)c1ccccc1N2S(=O)(=O)c1ccccc1 ZINC000005941631 562945494 /nfs/dbraw/zinc/94/54/94/562945494.db2.gz LHLBHWPRGUKPKV-CDXJDZJCSA-N 0 0 430.482 2.709 1 0 IFAFRN CC[C@H](C)NC(=O)c1cnc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2c1O ZINC000006296489 562946598 /nfs/dbraw/zinc/94/65/98/562946598.db2.gz RSZIEWFFKVHYGW-AWEZNQCLSA-N 0 0 425.510 2.808 1 0 IFAFRN C[C@@H]1CCCC[C@H]1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1 ZINC000006578130 562948053 /nfs/dbraw/zinc/94/80/53/562948053.db2.gz WBWFMJXQPFMJCY-DNVCBOLYSA-N 0 0 433.574 2.667 3 0 IFAFRN CC[C@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1C ZINC000006821053 562948467 /nfs/dbraw/zinc/94/84/67/562948467.db2.gz OYVSTHZBBWJWJC-OAHLLOKOSA-N 0 0 443.573 2.925 3 0 IFAFRN COc1cc(OC)c(NC(=O)Cn2cnc3c(nc4n3CCCCC4)c2=O)cc1Cl ZINC000008591361 562952014 /nfs/dbraw/zinc/95/20/14/562952014.db2.gz NFRFSVPOUPQMRR-UHFFFAOYSA-N 0 0 431.880 2.629 1 0 IFAFRN CCC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)Nc3cc(C)ccc3OC)ccc21 ZINC000008596173 562953773 /nfs/dbraw/zinc/95/37/73/562953773.db2.gz MJRMQRPBBQQQCP-UHFFFAOYSA-N 0 0 445.541 2.610 1 0 IFAFRN C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(S(=O)(=O)NCCc2ccncc2)cc1 ZINC000008680013 562961411 /nfs/dbraw/zinc/96/14/11/562961411.db2.gz AAYBGVSEAPIDAV-IAGOWNOFSA-N 0 0 437.587 2.554 3 0 IFAFRN CCc1[nH]nc(C(=O)N2CCC[C@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)c1C ZINC000011935773 562979893 /nfs/dbraw/zinc/97/98/93/562979893.db2.gz KZSQRBNZSZNIGB-LJQANCHMSA-N 0 0 438.576 2.657 3 0 IFAFRN COc1ccccc1-c1ccnc(-n2ncc(C(=O)N[C@H]3CCCCNC3=O)c2C2CC2)n1 ZINC000012121674 562980812 /nfs/dbraw/zinc/98/08/12/562980812.db2.gz LHBONCQSYUPXPN-IBGZPJMESA-N 0 0 446.511 2.614 1 0 IFAFRN CC[C@@H](O)CNC(=O)c1cnn(-c2ncc3c(n2)-c2ccc(OC)cc2CC3)c1C1CC1 ZINC000012130130 562980869 /nfs/dbraw/zinc/98/08/69/562980869.db2.gz JQSZBIYDLGLNCM-QGZVFWFLSA-N 0 0 433.512 2.815 1 0 IFAFRN COC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)CN(Cc1ccc3c(c1)OCCO3)CCO2 ZINC000012131659 562980892 /nfs/dbraw/zinc/98/08/92/562980892.db2.gz SPPZQKAOARBCIC-NRFANRHFSA-N 0 0 438.524 2.990 1 0 IFAFRN O=C(NCCc1ccccc1C(F)(F)F)[C@H]1CCC(=O)N(CCCN2CCCC2=O)C1 ZINC000012206970 562980931 /nfs/dbraw/zinc/98/09/31/562980931.db2.gz AKEPPRZLVLKWKU-KRWDZBQOSA-N 0 0 439.478 2.615 3 0 IFAFRN CN1CCN(C(=O)C2=C[C@H](c3ccc(C(F)(F)F)cc3)C[C@H](OCCCCO)O2)CC1 ZINC000012482392 562982431 /nfs/dbraw/zinc/98/24/31/562982431.db2.gz LGXJRNOXOGGYME-FXAWDEMLSA-N 0 0 442.478 2.982 3 0 IFAFRN CCOC(=O)C[C@@H]1COCCN1C(=O)c1cc(COc2ccc(F)cc2Cl)on1 ZINC000012716946 562983012 /nfs/dbraw/zinc/98/30/12/562983012.db2.gz LEICMLIJNVZFNN-CYBMUJFWSA-N 0 0 426.828 2.840 3 0 IFAFRN CC(=O)n1cc([C@H]2C=C(C(=O)N3CCOCC3)O[C@@H](OCCCCO)C2)c2ccccc21 ZINC000013118584 562984578 /nfs/dbraw/zinc/98/45/78/562984578.db2.gz LWYKIPOADRWCHO-FDDCHVKYSA-N 0 0 442.512 2.663 3 0 IFAFRN CN(Cc1ccc(S(=O)(=O)N2CCNCC2)cc1)c1ccc2c3c(cccc31)C(=O)N2 ZINC000013450104 562987236 /nfs/dbraw/zinc/98/72/36/562987236.db2.gz VXSXCFLRCYZJCZ-UHFFFAOYSA-N 0 0 436.537 2.636 1 0 IFAFRN C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CC(=O)N(CC1CC1)C2=O ZINC000013478331 562989134 /nfs/dbraw/zinc/98/91/34/562989134.db2.gz LAOWAQFTGYIRIF-IWQHBPENSA-N 0 0 432.542 2.500 1 0 IFAFRN C/C=C/C(=O)N1C[C@@]2(CC(c3cccc(NC(=O)CCCCC)c3)=NO2)C[C@H]1C(N)=O ZINC000013478739 562989193 /nfs/dbraw/zinc/98/91/93/562989193.db2.gz JPSPRGXXMGEHQF-WTKHIGFKSA-N 0 0 426.517 2.731 3 0 IFAFRN C/C=C\C=C/C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)C2(C)CC2)C3)c1 ZINC000013478916 562989217 /nfs/dbraw/zinc/98/92/17/562989217.db2.gz QJTTZEMRSNNKTB-ACPRROFRSA-N 0 0 436.512 2.507 3 0 IFAFRN CCCCCC(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)C2(C)CC2)C3)c1 ZINC000013478696 562989230 /nfs/dbraw/zinc/98/92/30/562989230.db2.gz DPQDWEHFRSGZNY-YADARESESA-N 0 0 440.544 2.955 3 0 IFAFRN Nc1nc(N2CCN(Cc3c(Cl)ccc(F)c3F)CC2)nc2nc(-c3ccco3)nn21 ZINC000013581769 562994719 /nfs/dbraw/zinc/99/47/19/562994719.db2.gz VJTCMSYLZDSGGC-UHFFFAOYSA-N 0 0 446.849 2.615 1 0 IFAFRN COC(=O)COc1cc2c(c3c1c(C(=O)C(N)=O)c(C)n3Cc1cccc(F)c1)CCC2 ZINC000013608879 562997586 /nfs/dbraw/zinc/99/75/86/562997586.db2.gz XJOYKEUYMKOUFJ-UHFFFAOYSA-N 0 0 438.455 2.846 1 0 IFAFRN COc1ccc(CN2CCN(Cc3ccc(OC)c(OC)c3)C(=O)NC2=O)cc1OC ZINC000013652003 562999295 /nfs/dbraw/zinc/99/92/95/562999295.db2.gz FFYYZKQNLKQNAS-UHFFFAOYSA-N 0 0 429.473 2.868 1 0 IFAFRN CCN(Cc1ccccc1)C(=O)COc1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1 ZINC000013678869 563000715 /nfs/dbraw/zinc/00/07/15/563000715.db2.gz BXVGJROAEXMGOL-UHFFFAOYSA-N 0 0 446.507 2.660 1 0 IFAFRN CCCn1c2cc(-c3ccc(OCC(=O)NCc4ccccc4)cc3)[nH]c2c(=O)n(C)c1=O ZINC000013678898 563000731 /nfs/dbraw/zinc/00/07/31/563000731.db2.gz HHDHLJDXAFREMC-UHFFFAOYSA-N 0 0 446.507 2.801 1 0 IFAFRN COc1ccc2c(=O)cc(C(=O)NC3CCN(Cc4ccc5c(c4)OCO5)CC3)oc2c1 ZINC000013685230 563001108 /nfs/dbraw/zinc/00/11/08/563001108.db2.gz BLVUILRZDGFJPZ-UHFFFAOYSA-N 0 0 436.464 2.925 1 0 IFAFRN COCCN1C(=S)N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)N2CCOCC2)=C1C ZINC000013685259 563001148 /nfs/dbraw/zinc/00/11/48/563001148.db2.gz RYTPIAYKGVHCFC-KRWDZBQOSA-N 0 0 443.491 2.716 3 0 IFAFRN CC(=O)Nc1ccc(-c2ccccc2)n(CC(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C)c1=O ZINC000013738720 563002862 /nfs/dbraw/zinc/00/28/62/563002862.db2.gz QPCWIYWAIOFNGK-GOSISDBHSA-N 0 0 437.418 2.746 1 0 IFAFRN CC(=O)OCCOCn1c(=O)[nH]c(=O)c2c1Sc1ccccc1N[C@H]2c1ccccc1 ZINC000013741655 563003315 /nfs/dbraw/zinc/00/33/15/563003315.db2.gz WPTNYBPUBUSYGK-IBGZPJMESA-N 0 0 439.493 2.740 1 0 IFAFRN COc1ccccc1N1CCN(Cc2ccc(CN(C(C)C)S(C)(=O)=O)n2C)CC1 ZINC000013743862 563003747 /nfs/dbraw/zinc/00/37/47/563003747.db2.gz YYEYFORNJDYHJH-UHFFFAOYSA-N 0 0 434.606 2.526 1 0 IFAFRN CCCNC(=O)C[N@@H+]1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)[O-])[C@H]1c1ccc(OC)cc1 ZINC000013746904 563004140 /nfs/dbraw/zinc/00/41/40/563004140.db2.gz AIVZWVQMNJFOIL-OFAXGOBFSA-N 0 0 440.496 2.791 1 0 IFAFRN CC(C)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000013755597 563004216 /nfs/dbraw/zinc/00/42/16/563004216.db2.gz KYDXAOFKIPDVIS-GOTSBHOMSA-N 0 0 448.567 2.844 1 0 IFAFRN O=C([O-])C[C@H](NC(=O)CCCCc1ccc2c([nH+]1)NCCC2)c1ccc2[nH]c(=O)oc2c1 ZINC000013817632 563009527 /nfs/dbraw/zinc/00/95/27/563009527.db2.gz HMSRWRARJSOMMA-SFHVURJKSA-N 0 0 438.484 2.919 1 0 IFAFRN CCOC(=O)c1cnc(N(Cc2ccccc2)N2C(=O)C=C(C)C2=O)nc1C(F)(F)F ZINC000013818118 563009601 /nfs/dbraw/zinc/00/96/01/563009601.db2.gz UCHODCTVESPVMA-UHFFFAOYSA-N 0 0 434.374 2.909 1 0 IFAFRN COc1ccccc1C(=O)N[C@@H]1N=C(c2ccccc2)c2cc(N)cc3c2N(CC3)C1=O ZINC000013835633 563012174 /nfs/dbraw/zinc/01/21/74/563012174.db2.gz IRYRZMDNUGMWSV-QHCPKHFHSA-N 0 0 426.476 2.774 1 0 IFAFRN COC(=O)[C@H](Cc1cc2c(c(OC)c1)OCO2)[C@H](Cc1ccc2c(c1)OCO2)C(=O)OC ZINC000015268411 563017810 /nfs/dbraw/zinc/01/78/10/563017810.db2.gz KTVCMDZMYIVGEN-JKSUJKDBSA-N 0 0 444.436 2.516 1 0 IFAFRN O=S(=O)(N[C@@H]1c2cccc3cccc(c23)[C@H]1N1CCN(CCO)CC1)c1ccccc1 ZINC000019972567 563023360 /nfs/dbraw/zinc/02/33/60/563023360.db2.gz JQAJLVIVGYEBAG-DNQXCXABSA-N 0 0 437.565 2.524 3 0 IFAFRN COc1cc(NC(=S)NCCCN2CCOCC2)c(OC)cc1NC(=O)c1ccco1 ZINC000020098268 563023531 /nfs/dbraw/zinc/02/35/31/563023531.db2.gz ZFXYHVQJLNAISY-UHFFFAOYSA-N 0 0 448.545 2.558 3 0 IFAFRN COc1cc(NC(=O)c2ccc(Cl)cc2)c(OC)cc1NC(=O)CN1CCOCC1 ZINC000020109283 563023683 /nfs/dbraw/zinc/02/36/83/563023683.db2.gz PMBUBEHYVIXMKW-UHFFFAOYSA-N 0 0 433.892 2.880 3 0 IFAFRN CC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)[C@@H](C)N2CCOCC2)C3)s1 ZINC000020109532 563023727 /nfs/dbraw/zinc/02/37/27/563023727.db2.gz CBEMCKKWNKOGTB-DYVFJYSZSA-N 0 0 432.517 2.897 1 0 IFAFRN Brc1cccc(Nc2ncnc3cnc(NCCN4CCOCC4)nc32)c1 ZINC000021289117 563025329 /nfs/dbraw/zinc/02/53/29/563025329.db2.gz FBSRQIPWINDALQ-UHFFFAOYSA-N 0 0 430.310 2.670 1 0 IFAFRN Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4ccccc4)CC3)ccc2s1 ZINC000022932336 563026229 /nfs/dbraw/zinc/02/62/29/563026229.db2.gz WUQDJFFOJOMEIG-LJQANCHMSA-N 0 0 440.569 2.601 1 0 IFAFRN CC[NH2+]C[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CC(F)(F)F)c3c2F)C1 ZINC000025962839 563027601 /nfs/dbraw/zinc/02/76/01/563027601.db2.gz ZZNFWBPQXYSWJZ-SNVBAGLBSA-N 0 0 433.377 2.976 1 0 IFAFRN COc1ccc2c(c1OC)C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O ZINC000026027094 563028810 /nfs/dbraw/zinc/02/88/10/563028810.db2.gz HSVCPJGWRKWRKT-UHFFFAOYSA-N 0 0 446.264 2.970 1 0 IFAFRN CC(=O)c1ccc2c(c1)[C@@H](N1CCN(C(=O)c3ccc(F)cc3)CC1=O)[C@H](O)C(C)(C)O2 ZINC000026278658 563030624 /nfs/dbraw/zinc/03/06/24/563030624.db2.gz BYDWVWULKOTZQU-YADHBBJMSA-N 0 0 440.471 2.586 1 0 IFAFRN CC(=O)c1ccc2c(c1)[C@H](N1CCN(C(=O)c3ccc(F)cc3)CC1=O)[C@H](O)C(C)(C)O2 ZINC000026278651 563030633 /nfs/dbraw/zinc/03/06/33/563030633.db2.gz BYDWVWULKOTZQU-VXKWHMMOSA-N 0 0 440.471 2.586 1 0 IFAFRN CCOC(=O)C(C)=C1CCN(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)CC1 ZINC000026287261 563030833 /nfs/dbraw/zinc/03/08/33/563030833.db2.gz VLOASDDOUYFINA-SFHVURJKSA-N 0 0 433.480 2.767 1 0 IFAFRN CCCCNC(=O)C(=O)[C@@H](CC)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1 ZINC000027097909 563039551 /nfs/dbraw/zinc/03/95/51/563039551.db2.gz GOYRCQFAGVGQLH-RTBURBONSA-N 0 0 433.549 2.708 1 0 IFAFRN CCOC(=O)CCc1c2c(nc3ccccc31)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC ZINC000027315898 563041469 /nfs/dbraw/zinc/04/14/69/563041469.db2.gz PLSMRQXVNAASRW-VWLOTQADSA-N 0 0 448.475 2.575 1 0 IFAFRN O=C1C[C@@]2(C(=O)N1)c1ccccc1S(=O)(=O)N2Cc1c(F)c(F)c(F)c(F)c1F ZINC000027523901 563043032 /nfs/dbraw/zinc/04/30/32/563043032.db2.gz FBNDRFZFPMPYHR-KRWDZBQOSA-N 0 0 432.326 2.669 1 0 IFAFRN COc1c(N2CC[C@@](CF)(C[NH+](C)C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000027559381 563044082 /nfs/dbraw/zinc/04/40/82/563044082.db2.gz GBMIWVMMLVLNAY-JOCHJYFZSA-N 0 0 435.471 2.910 1 0 IFAFRN CC(C)(C)c1csc(-n2cc(C(=O)[O-])c(=O)c3cc(F)c(N4CC[C@H]([NH3+])C4)nc32)n1 ZINC000027638020 563044926 /nfs/dbraw/zinc/04/49/26/563044926.db2.gz BGXABACVPJWWGC-JTQLQIEISA-N 0 0 431.493 2.514 1 0 IFAFRN C[NH2+][C@H](C)[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)C1 ZINC000027989532 563048992 /nfs/dbraw/zinc/04/89/92/563048992.db2.gz BXXYTJKVSWNESQ-VXGBXAGGSA-N 0 0 446.429 2.935 1 0 IFAFRN COc1cccc(NC(=O)N[C@@H]2CCc3ccccc3N(CC(=O)N3CCCC3)C2=O)c1 ZINC000027996427 563049120 /nfs/dbraw/zinc/04/91/20/563049120.db2.gz VUTUOYUMVJTZAP-HXUWFJFHSA-N 0 0 436.512 2.787 1 0 IFAFRN O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027999801 563049152 /nfs/dbraw/zinc/04/91/52/563049152.db2.gz JRJBZNREZCJQCS-VWLOTQADSA-N 0 0 448.954 2.943 1 0 IFAFRN CCCCNC(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1 ZINC000028088397 563050336 /nfs/dbraw/zinc/05/03/36/563050336.db2.gz DDRDBILMIMLNDF-UHFFFAOYSA-N 0 0 449.621 2.902 1 0 IFAFRN O=Cn1ccnc1N(CCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)Cc1ccccc1 ZINC000028524021 563056366 /nfs/dbraw/zinc/05/63/66/563056366.db2.gz CLSNKIHVANMMMC-QFIPXVFZSA-N 0 0 443.507 2.707 1 0 IFAFRN COC(=O)CN1c2ccccc2C2(CCN(C(=O)CCC(=O)c3ccccc3)CC2)C1=O ZINC000028528913 563057266 /nfs/dbraw/zinc/05/72/66/563057266.db2.gz RNIKEYISRYJJBB-UHFFFAOYSA-N 0 0 434.492 2.730 1 0 IFAFRN CN1CCc2c(sc3ncn(CCN4CCN(c5ccccc5Cl)CC4)c(=O)c23)C1 ZINC000028529879 563057395 /nfs/dbraw/zinc/05/73/95/563057395.db2.gz OUCJGZCXQWDKNF-UHFFFAOYSA-N 0 0 444.004 2.922 1 0 IFAFRN COc1nc2ccc(NC(=O)N3CCC[C@@H](C(=O)N4CCCCC4)C3)cc2nc1OC ZINC000028702973 563061575 /nfs/dbraw/zinc/06/15/75/563061575.db2.gz RIKGHDVUNUAVKS-OAHLLOKOSA-N 0 0 427.505 2.903 1 0 IFAFRN COc1cc2nc(N3CCN(C(=O)c4ccccn4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC ZINC000028713899 563063201 /nfs/dbraw/zinc/06/32/01/563063201.db2.gz WORVXKSIJZQWMH-RBUKOAKNSA-N 0 0 448.527 2.898 1 0 IFAFRN CCN1C2=N[C@@H]3CCC[C@@H]3N2c2ncn(Cc3ccc(O)c(Br)c3)c2C1=O ZINC000028756329 563063420 /nfs/dbraw/zinc/06/34/20/563063420.db2.gz CIBGEYCEURYYQL-KGLIPLIRSA-N 0 0 430.306 2.972 1 0 IFAFRN CC(C)CNC(=O)C1(C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)CCC1 ZINC000028822911 563065818 /nfs/dbraw/zinc/06/58/18/563065818.db2.gz VVHUWYGKZMJRGQ-JOCHJYFZSA-N 0 0 446.551 2.885 1 0 IFAFRN COCCNC(=O)c1c(C)nc2c3c(c(C(=O)N(C)C)cn21)CC[C@@H](c1ccccc1)O3 ZINC000028867339 563067275 /nfs/dbraw/zinc/06/72/75/563067275.db2.gz GXVACLPBBHWGFW-IBGZPJMESA-N 0 0 436.512 2.787 1 0 IFAFRN C[C@H](NC(=O)Cc1ccc2ccccc2c1)C(=O)N[C@@H]1c2ccccc2C=NN(C)C1=O ZINC000028899670 563068943 /nfs/dbraw/zinc/06/89/43/563068943.db2.gz DFRGCSQJKLQXGZ-QMHKHESXSA-N 0 0 428.492 2.550 1 0 IFAFRN CC(C)CCn1c2ccc(-c3nnn(C)n3)cc2nc1Cn1c2ccccc2n(C)c1=O ZINC000028952187 563069730 /nfs/dbraw/zinc/06/97/30/563069730.db2.gz KPPJMXWODDIYEJ-UHFFFAOYSA-N 0 0 430.516 2.975 1 0 IFAFRN C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O ZINC000028952533 563069872 /nfs/dbraw/zinc/06/98/72/563069872.db2.gz MVIBIMJZJFNKHD-QRWLVFNGSA-N 0 0 436.512 2.856 1 0 IFAFRN CC(C)Cn1c(=O)[nH]c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2c1=O ZINC000029037294 563071565 /nfs/dbraw/zinc/07/15/65/563071565.db2.gz WALBISMSNYUHII-UHFFFAOYSA-N 0 0 432.406 3.000 1 0 IFAFRN COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@@]32F)OCO4)cc(OC)c1OC ZINC000029220444 563076838 /nfs/dbraw/zinc/07/68/38/563076838.db2.gz RZEPSVUNUYUBJW-JQJYPRBLSA-N 0 0 432.400 2.501 1 0 IFAFRN CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H]2[C@H]1C1(CC=CC1)C(=O)N2C(=O)C1CC1 ZINC000029394809 563079130 /nfs/dbraw/zinc/07/91/30/563079130.db2.gz CPADZQQSUOVOIF-KSZLIROESA-N 0 0 445.560 2.620 1 0 IFAFRN CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O ZINC000029478549 563080927 /nfs/dbraw/zinc/08/09/27/563080927.db2.gz WOTPEODQRFRFHC-SFHVURJKSA-N 0 0 444.509 2.741 1 0 IFAFRN C[C@@H](n1cnc2cc(F)c(F)cc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000029554354 563082041 /nfs/dbraw/zinc/08/20/41/563082041.db2.gz LYXHGZQLQDNXFE-BIBXISHDSA-N 0 0 433.365 2.693 1 0 IFAFRN NC(=O)[C@@H](CO)N(Cc1cc(-c2ccccc2)on1)Cc1ccc(Br)cc1 ZINC000029563335 563082412 /nfs/dbraw/zinc/08/24/12/563082412.db2.gz TWBCCFFXQIPIMZ-GOSISDBHSA-N 0 0 430.302 2.953 1 0 IFAFRN O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c1c(F)ccc2-c1c[nH]cn1 ZINC000032086719 563084094 /nfs/dbraw/zinc/08/40/94/563084094.db2.gz XXDORTCOSDAKCY-UHFFFAOYSA-N 0 0 445.454 2.864 1 0 IFAFRN Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3ccccc32)cc1 ZINC000035819814 563090029 /nfs/dbraw/zinc/09/00/29/563090029.db2.gz CUIOWCCRZGUSSJ-NHCUHLMSSA-N 0 0 439.537 2.539 1 0 IFAFRN CNC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C ZINC000036221617 563092093 /nfs/dbraw/zinc/09/20/93/563092093.db2.gz MPTVYBQTBOJQJK-AGQYDFLVSA-N 0 0 431.485 2.573 1 0 IFAFRN Cc1cccc2c1O[P@](=O)(OC[C@@H]1C=C[C@@H](n3cnc4c3nc(N)[nH]c4=O)C1)OC2 ZINC000036287088 563092569 /nfs/dbraw/zinc/09/25/69/563092569.db2.gz LHGAUFVMLCRJDH-PEOGJKCOSA-N 0 0 429.373 2.861 1 0 IFAFRN COc1ccc(CN2C(=O)[C@@H](Cc3ccccc3)Nc3ncnc(N4CCOCC4)c32)cc1 ZINC000036382450 563094016 /nfs/dbraw/zinc/09/40/16/563094016.db2.gz IMRWGSMJDRWFMR-OAQYLSRUSA-N 0 0 445.523 2.892 3 0 IFAFRN Cc1ccc(S(=O)(=O)N2CCN(c3nc(-n4cccn4)nc4ccccc43)CC2)cc1 ZINC000036382619 563094030 /nfs/dbraw/zinc/09/40/30/563094030.db2.gz SWTVNMCPNQPGNQ-UHFFFAOYSA-N 0 0 434.525 2.635 1 0 IFAFRN Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ncccn4)nc4ccccc43)CC2)cc1 ZINC000036382628 563094046 /nfs/dbraw/zinc/09/40/46/563094046.db2.gz RSKQNZPXIVNLCX-UHFFFAOYSA-N 0 0 446.536 2.906 1 0 IFAFRN CCSc1ccc([C@@H]2[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1OC ZINC000036386498 563094573 /nfs/dbraw/zinc/09/45/73/563094573.db2.gz PDCMSNDUKGQBTI-ZQAYVECASA-N 0 0 446.569 2.881 3 0 IFAFRN Cc1ccc(C(=O)NCCO)cc1-n1cnc(OCc2ccc(F)cc2F)c(Cl)c1=O ZINC000038240313 563097197 /nfs/dbraw/zinc/09/71/97/563097197.db2.gz XIPYKUQAZQIESI-UHFFFAOYSA-N 0 0 449.841 2.774 1 0 in-vitro IFAFRN COc1cc(C(=O)NN2CCN(CCc3c[nH]c4ccccc34)CC2)cc(OC)c1OC ZINC000039219489 563098866 /nfs/dbraw/zinc/09/88/66/563098866.db2.gz PKZXPCDMZTYOCM-UHFFFAOYSA-N 0 0 438.528 2.699 1 0 IFAFRN Cc1cc(C)cc(S(=O)(=O)c2c3cc(Cl)ccc3[nH]c2C(=O)NCCC(N)=O)c1 ZINC000040402512 563100983 /nfs/dbraw/zinc/10/09/83/563100983.db2.gz BKTJWPUTHXVNFW-UHFFFAOYSA-N 0 0 433.917 2.876 1 0 IFAFRN CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccsc1)n2CCC(N)=O ZINC000040414518 563102099 /nfs/dbraw/zinc/10/20/99/563102099.db2.gz NEWALRCVHVFLBK-UHFFFAOYSA-N 0 0 447.520 3.502 1 0 IFAFRN COC(=O)[C@@H]1C[C@@H](OC(=O)c2ccc(Cl)cc2)CN1S(=O)(=O)c1ccc(C)cc1 ZINC000040422441 563102426 /nfs/dbraw/zinc/10/24/26/563102426.db2.gz ORJLDRHITJOHCX-AEFFLSMTSA-N 0 0 437.901 2.810 1 0 IFAFRN COc1cc(C[C@H]2C(=O)O[C@@H](OC)[C@@H]2Cc2ccc3c(c2)OCO3)cc(OC)c1OC ZINC000040846709 563107493 /nfs/dbraw/zinc/10/74/93/563107493.db2.gz VNANGTQGDNXBKZ-CKNGIIGNSA-N 0 0 430.453 2.988 1 0 IFAFRN CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2)(c2cccc(OC)n2)CC1 ZINC000040878444 563109558 /nfs/dbraw/zinc/10/95/58/563109558.db2.gz QDRUIKHXUKSSIB-UHFFFAOYSA-N 0 0 431.558 2.594 1 0 IFAFRN CCC[C@H]1C(=O)N([C@H](CCC(=O)OC)Sc2ccc(Cl)cc2)S(=O)(=O)N1C ZINC000040877873 563109566 /nfs/dbraw/zinc/10/95/66/563109566.db2.gz AITWOGXCAJAHPU-GJZGRUSLSA-N 0 0 434.967 2.899 1 0 IFAFRN Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)NCNC3=O)nc1 ZINC000040892866 563110181 /nfs/dbraw/zinc/11/01/81/563110181.db2.gz MBPWBRLIXYHMKP-UHFFFAOYSA-N 0 0 448.552 2.661 1 0 IFAFRN COCCN(C)S(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C3CC3)n2)cc1 ZINC000040939255 563113248 /nfs/dbraw/zinc/11/32/48/563113248.db2.gz CHCQXFQJHTYEHC-UHFFFAOYSA-N 0 0 442.545 2.994 1 0 IFAFRN CCSC(=O)N1CCN(c2ccc(N3C[C@H](Cn4cc(C)nn4)OC3=O)cc2F)CC1 ZINC000043070349 563118068 /nfs/dbraw/zinc/11/80/68/563118068.db2.gz YRBPBZKLACIQEM-INIZCTEOSA-N 0 0 448.524 2.746 1 0 IFAFRN COc1cc(C(=O)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)ccc1-c1cnco1 ZINC000043120474 563118831 /nfs/dbraw/zinc/11/88/31/563118831.db2.gz VRZCKJFSNLNMGJ-MRXNPFEDSA-N 0 0 433.464 2.906 1 0 IFAFRN COc1cc(C=Cc2nc3cc(S(C)(=O)=O)ccc3c(=O)[nH]2)ccc1-n1cnc(C)c1 ZINC000043197799 563119386 /nfs/dbraw/zinc/11/93/86/563119386.db2.gz SLQNIMARUVGRPV-WEVVVXLNSA-N 0 0 436.493 3.000 1 0 IFAFRN CC(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cc(Cc3cnc(N)nc3N)cc2C)cc1 ZINC000045168740 563122710 /nfs/dbraw/zinc/12/27/10/563122710.db2.gz AXSISMZQEHDCOI-UHFFFAOYSA-N 0 0 440.529 2.608 1 0 IFAFRN COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)C[C@H]2c2ccc(OC(C)C)cc2)cc1 ZINC000045285721 563128251 /nfs/dbraw/zinc/12/82/51/563128251.db2.gz PQGSNDQPFAIROH-NRFANRHFSA-N 0 0 447.557 2.968 1 0 IFAFRN COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(C)cc2)CN1Cc1ccc(OC)c(C)c1OC ZINC000045319306 563130106 /nfs/dbraw/zinc/13/01/06/563130106.db2.gz YIGCYJUQPHJZKK-UXHICEINSA-N 0 0 426.513 2.867 1 0 IFAFRN O=C(NC[C@@H]1CCCO1)c1cnc(NCCCn2ccnc2)nc1NCCc1ccccc1 ZINC000045322238 563130371 /nfs/dbraw/zinc/13/03/71/563130371.db2.gz HSXXBCKLZUJMDT-FQEVSTJZSA-N 0 0 449.559 2.739 1 0 IFAFRN CNC(=O)[C@H]1Cc2c3cccc(C)c3[nH]c2[C@]2(N1)C(=O)Nc1ccc(OC(F)(F)F)cc12 ZINC000045323149 563130694 /nfs/dbraw/zinc/13/06/94/563130694.db2.gz NHJHKSZFYRFJIO-IERDGZPVSA-N 0 0 444.413 2.831 1 0 IFAFRN CS(=O)(=O)NCCC(=O)N1CCc2c3cc(Cl)ccc3[nH]c2[C@@H]1c1cccc(O)c1 ZINC000045336824 563131583 /nfs/dbraw/zinc/13/15/83/563131583.db2.gz FCDXJADWFQJHHH-NRFANRHFSA-N 0 0 447.944 2.940 1 0 IFAFRN COc1ccc2c(c1)SCC(=O)N2C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000045337798 563131686 /nfs/dbraw/zinc/13/16/86/563131686.db2.gz GZKLUMRJLRBGLF-FQEVSTJZSA-N 0 0 432.452 2.592 1 0 IFAFRN CC(=O)N1CCN(C[C@@H](C)NC(=O)c2cc3c(-c4ccccc4)nn(C)c3s2)CC1 ZINC000045357437 563132739 /nfs/dbraw/zinc/13/27/39/563132739.db2.gz WLMBSKSEPQCRJV-OAHLLOKOSA-N 0 0 425.558 2.584 1 0 IFAFRN CCCC[C@H](CN(O)C=O)C(=O)N1CC=C[C@H]1C(=O)Nc1ccc(Br)cc1 ZINC000049035265 563136227 /nfs/dbraw/zinc/13/62/27/563136227.db2.gz NCEKOWICUMNCEY-PBHICJAKSA-N 0 0 438.322 2.809 1 0 IFAFRN O[C@@H]1[C@H](O)[C@@H](CSc2ccccc2F)O[C@@H]1n1cnc2c1ncnc2NC1CCCC1 ZINC000049021042 563135673 /nfs/dbraw/zinc/13/56/73/563135673.db2.gz SKEFGDREBIAUKI-UTQVJTIVSA-N 0 0 445.520 2.731 1 0 IFAFRN O=C(NCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)[C@H]1COC(c2ccccc2)=N1 ZINC000049068346 563137532 /nfs/dbraw/zinc/13/75/32/563137532.db2.gz RWGWFVGUGLMQMY-GOSISDBHSA-N 0 0 429.402 2.807 1 0 IFAFRN CS(=O)(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nc5ccccc5o4)c3)cn2)CC1 ZINC000053243337 563141473 /nfs/dbraw/zinc/14/14/73/563141473.db2.gz SPKQFQBNPZUAAS-UHFFFAOYSA-N 0 0 438.513 2.932 1 0 IFAFRN CNC(=O)CN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(F)cc3)sc21 ZINC000053243983 563141494 /nfs/dbraw/zinc/14/14/94/563141494.db2.gz DAXCTLWNTAQWQH-UHFFFAOYSA-N 0 0 430.461 2.795 1 0 IFAFRN CC(C)c1cc(C(=O)N2CCC[C@H](N3CCN(c4ccccc4F)CC3)C2)nc(N)n1 ZINC000055074643 563142354 /nfs/dbraw/zinc/14/23/54/563142354.db2.gz NORKTBNKMGUBJW-KRWDZBQOSA-N 0 0 426.540 2.748 3 0 IFAFRN COc1ccc(-n2nc(C)n(CCS(=O)(=O)c3cccc(C(F)(F)F)c3)c2=O)cc1 ZINC000058482540 563143518 /nfs/dbraw/zinc/14/35/18/563143518.db2.gz MWSDSVILGXZLMH-UHFFFAOYSA-N 0 0 441.431 2.844 1 0 IFAFRN Cc1nc(Nc2ncc(/C=C/c3ccc(O)cc3)s2)cc(N2CCN(CCO)CC2)n1 ZINC000058581235 563144943 /nfs/dbraw/zinc/14/49/43/563144943.db2.gz DFUBAJWODJFOBB-QPJJXVBHSA-N 0 0 438.557 2.975 1 0 IFAFRN CC(C)C[C@H]1C(=O)N(COC(=O)Cc2ccccc2)S(=O)(=O)N1Cc1ccccc1 ZINC000058604236 563145810 /nfs/dbraw/zinc/14/58/10/563145810.db2.gz PYFAAFJVLQXBMJ-FQEVSTJZSA-N 0 0 430.526 2.734 1 0 IFAFRN CC[C@H](NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)C(=O)C(N)=O ZINC000058638820 563145878 /nfs/dbraw/zinc/14/58/78/563145878.db2.gz VMSZYKRQEOLBRN-LBPRGKRZSA-N 0 0 443.809 2.896 1 0 in-vitro IFAFRN Cc1cc(CNC(=O)C[C@@H]2C(=O)NCCN2CC(c2ccccc2)c2ccccc2)on1 ZINC000059796166 563146729 /nfs/dbraw/zinc/14/67/29/563146729.db2.gz WNXLWPJFYKCXRM-HSZRJFAPSA-N 0 0 432.524 2.622 3 0 IFAFRN OC[C@@H]1CN(Cc2ccc(F)cc2)C[C@H](n2cnc3c2ncnc3NC2CCCC2)O1 ZINC000061902454 563147765 /nfs/dbraw/zinc/14/77/65/563147765.db2.gz CQSLUZCPISDDTE-RBUKOAKNSA-N 0 0 426.496 2.712 3 0 IFAFRN O=C(Nc1cccc2ccccc21)c1ccc2sc([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)nc2c1 ZINC000061904641 563148138 /nfs/dbraw/zinc/14/81/38/563148138.db2.gz LKOQAWXJCPYWSX-CWJKEVGVSA-N 0 0 436.489 2.856 3 0 IFAFRN O=C(NCc1cccnc1)c1cc([C@@H]2CCCN(C(=O)c3ccc4c(c3)CCO4)C2)on1 ZINC000061905683 563148377 /nfs/dbraw/zinc/14/83/77/563148377.db2.gz VDIXWDVIXDAALM-LJQANCHMSA-N 0 0 432.480 2.954 3 0 IFAFRN COc1cccc(CN2CC[C@]2(C)C(=O)Nc2cccc(NS(C)(=O)=O)c2)c1OC ZINC000061906132 563148464 /nfs/dbraw/zinc/14/84/64/563148464.db2.gz CXLGZOSKMBRZAJ-OAQYLSRUSA-N 0 0 433.530 2.678 3 0 IFAFRN O=C(NCc1cc(Cl)cc(Cl)c1)c1ccc2[nH]c([C@H]3C[C@H](O)[C@@H](CO)O3)nc2c1 ZINC000061927188 563150105 /nfs/dbraw/zinc/15/01/05/563150105.db2.gz KOURYHNVDXNUJE-RCCFBDPRSA-N 0 0 436.295 2.983 3 0 IFAFRN CC(C)(C)[C@H]1COC(=O)CC/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1 ZINC000061948590 563151672 /nfs/dbraw/zinc/15/16/72/563151672.db2.gz DSQBGMXEIQOKRF-NQJADLAWSA-N 0 0 444.572 2.527 3 0 IFAFRN NC(=O)c1c2c(sc1NC(=O)Cn1cc(CN3CCC3)c(C(F)(F)F)n1)CCCC2 ZINC000064539423 563155086 /nfs/dbraw/zinc/15/50/86/563155086.db2.gz CFTGBZNNRAGCKX-UHFFFAOYSA-N 0 0 441.479 2.786 1 0 IFAFRN C[C@@H](NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)C(=O)C(N)=O ZINC000064549719 563155755 /nfs/dbraw/zinc/15/57/55/563155755.db2.gz FVZXHWVHTMNNBW-SECBINFHSA-N 0 0 429.782 2.506 1 0 IFAFRN COc1ccc(Cl)cc1CNC(=O)Cn1c(C)cnc(NCCc2ccccn2)c1=O ZINC000066078932 563157855 /nfs/dbraw/zinc/15/78/55/563157855.db2.gz UULSIAGKVPYVIH-UHFFFAOYSA-N 0 0 441.919 2.580 1 0 IFAFRN OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccccc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000066156536 563159558 /nfs/dbraw/zinc/15/95/58/563159558.db2.gz UDRCKFIYUBJBAB-OSKXVONFSA-N 0 0 447.940 2.569 1 0 IFAFRN OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(C4CCCC4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000066165917 563159715 /nfs/dbraw/zinc/15/97/15/563159715.db2.gz JJUHNMTUMKOHET-GRARQNNCSA-N 0 0 439.961 2.560 1 0 IFAFRN C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)NC3COC3)cc2)nc2c1COC2(C)C ZINC000071330167 563162436 /nfs/dbraw/zinc/16/24/36/563162436.db2.gz BAPFSLSWVWETLT-AWEZNQCLSA-N 0 0 439.516 2.654 1 0 IFAFRN COc1cc2nc([S@](=O)Cc3nccc(OC)c3OC)[nH]c2cc1NC(=O)C1CC1 ZINC000072170741 563164982 /nfs/dbraw/zinc/16/49/82/563164982.db2.gz COHXFLTYXYEPGE-PMERELPUSA-N 0 0 430.486 2.640 1 0 IFAFRN O=C(Nc1ccccc1)N1CC[C@@]2(OCCN2S(=O)(=O)c2ccccc2)C(F)(F)C1 ZINC000073140858 563168986 /nfs/dbraw/zinc/16/89/86/563168986.db2.gz APTFLOPURRQKRQ-HXUWFJFHSA-N 0 0 437.468 2.977 1 0 IFAFRN COc1ccccc1N1CCN(CCCNS(=O)(=O)c2cccc3cccnc32)CC1 ZINC000073163488 563169618 /nfs/dbraw/zinc/16/96/18/563169618.db2.gz NXZKZLXMMCDKMO-UHFFFAOYSA-N 0 0 440.569 2.734 1 0 IFAFRN COc1ccccc1N1CCN(CCCNS(=O)(=O)c2ccc3ncccc3c2)CC1 ZINC000073163482 563169627 /nfs/dbraw/zinc/16/96/27/563169627.db2.gz YXULGEGYBDDAJU-UHFFFAOYSA-N 0 0 440.569 2.734 1 0 IFAFRN COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@H]2C)cc1NS(C)(=O)=O ZINC000073279270 563171749 /nfs/dbraw/zinc/17/17/49/563171749.db2.gz DYVHPJBHLVNHSQ-CYBMUJFWSA-N 0 0 440.543 2.605 1 0 IFAFRN CC(=O)N1CCC(Cn2c3ccc(S(=O)(=O)CCCO)cc3nc2C(C)(C)C)CC1 ZINC000082151597 563173237 /nfs/dbraw/zinc/17/32/37/563173237.db2.gz ZXNXVLWQTMVGIP-UHFFFAOYSA-N 0 0 435.590 2.748 1 0 IFAFRN CS(=O)(=O)c1ccc(Nc2nc3c(-c4ccc(S(C)(=O)=O)cc4)cccn3n2)cc1 ZINC000084727457 563178190 /nfs/dbraw/zinc/17/81/90/563178190.db2.gz WSPIZPODLJKULH-UHFFFAOYSA-N 0 0 442.522 2.947 1 0 IFAFRN CC(C)(C)OC(=O)N1CCN(c2ccc(OCc3ccc(S(C)(=O)=O)cc3)nn2)CC1 ZINC000084732517 563178772 /nfs/dbraw/zinc/17/87/72/563178772.db2.gz ZWKMSAHBFLORJJ-UHFFFAOYSA-N 0 0 448.545 2.516 1 0 IFAFRN Cc1cc2c(cc1Cl)NC(=O)[C@]2(NC(=O)CN1CCN(C)CC1)c1cccc(Cl)c1 ZINC000095553699 563180969 /nfs/dbraw/zinc/18/09/69/563180969.db2.gz TWJDWMZRRQWJFK-QFIPXVFZSA-N 0 0 447.366 2.861 1 0 IFAFRN CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(C(=O)c2ccoc2)c1C3 ZINC000095562473 563182649 /nfs/dbraw/zinc/18/26/49/563182649.db2.gz NFYJRWLETUBHRZ-VWLOTQADSA-N 0 0 442.427 2.904 1 0 IFAFRN O=C(NCc1ccccn1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1ccc(Cl)cc1 ZINC000095565759 563183305 /nfs/dbraw/zinc/18/33/05/563183305.db2.gz ASEGXDUKGMRJQM-PMACEKPBSA-N 0 0 440.931 2.647 3 0 IFAFRN O=C(CNC(=O)Nc1nc2ccc(-c3cncc(C(F)(F)F)c3)cn2n1)N1CCCC1 ZINC000095565949 563183390 /nfs/dbraw/zinc/18/33/90/563183390.db2.gz RZBWNPCSTXVOPL-UHFFFAOYSA-N 0 0 433.394 2.554 1 0 IFAFRN CCOC(=O)[C@]12Cc3c(cc(OC)c(OC)c3OC)[C@H]1N(C)C(=O)c1cc(OC)ccc12 ZINC000095568827 563183897 /nfs/dbraw/zinc/18/38/97/563183897.db2.gz UQNMWUWYGBTXAM-QPPBQGQZSA-N 0 0 441.480 2.905 3 0 IFAFRN O=S(=O)(NC1CCN(Cc2ccc(OCCO)cc2)CC1)c1cccc2cccnc21 ZINC000095569582 563184167 /nfs/dbraw/zinc/18/41/67/563184167.db2.gz NZPLQPVWTPFZHX-UHFFFAOYSA-N 0 0 441.553 2.549 1 0 IFAFRN CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(F)cccc3F)CCCCC2)CC1 ZINC000095584066 563188542 /nfs/dbraw/zinc/18/85/42/563188542.db2.gz SULYANFVOINRHV-UHFFFAOYSA-N 0 0 443.560 2.755 1 0 IFAFRN COc1cc(O)c([C@H](CC(=O)N2CCC(CO)CC2)c2ccc3c(c2)OCO3)c(OC)c1 ZINC000095598110 563192079 /nfs/dbraw/zinc/19/20/79/563192079.db2.gz ZDZFHCHPTBAVBV-GOSISDBHSA-N 0 0 443.496 2.891 1 0 IFAFRN CC[C@H](c1nnnn1-c1ccc2c(c1)OCCO2)N1CCN(c2ccccc2OC)CC1 ZINC000095599099 563192381 /nfs/dbraw/zinc/19/23/81/563192381.db2.gz SEXVYUBOYYSRPM-GOSISDBHSA-N 0 0 436.516 2.715 3 0 IFAFRN COc1ccc(S(=O)(=O)NC[C@@H]2CC[C@H]3[C@H](CN3Cc3cc(F)ccc3F)O2)cc1 ZINC000095601657 563192907 /nfs/dbraw/zinc/19/29/07/563192907.db2.gz SGCPTVLTSUUGJN-YYWHXJBOSA-N 0 0 438.496 2.684 1 0 IFAFRN COc1ccccc1NC(=O)N[C@@H]1C=C[C@H](CC(=O)N[C@H](C)c2ccccc2)O[C@H]1CO ZINC000095604264 563193648 /nfs/dbraw/zinc/19/36/48/563193648.db2.gz WADXMENNSPGANR-ZLLBNUPZSA-N 0 0 439.512 2.769 1 0 IFAFRN O=C(NCc1ccc(F)cc1F)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccs1 ZINC000095605176 563193872 /nfs/dbraw/zinc/19/38/72/563193872.db2.gz XBGAYAIFBLEHLH-ROUUACIJSA-N 0 0 447.507 2.938 3 0 IFAFRN Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(Cc2ccc(C(N)=O)cc2)C3=O)cc1 ZINC000095605820 563194135 /nfs/dbraw/zinc/19/41/35/563194135.db2.gz QVSZWRPEXBSLJI-UHFFFAOYSA-N 0 0 449.488 2.691 1 0 IFAFRN CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@H]1C ZINC000095690021 563194407 /nfs/dbraw/zinc/19/44/07/563194407.db2.gz OTCOGNWSMBTRMR-MCFFVMPBSA-N 0 0 445.560 2.778 1 0 IFAFRN COc1ccc(CN2CC3(CN(C(C)=O)C3)c3c4ccc(OC)cc4[nH]c3[C@@H]2CO)cc1 ZINC000095865399 563194559 /nfs/dbraw/zinc/19/45/59/563194559.db2.gz IQBYRAFTNYKLLT-QFIPXVFZSA-N 0 0 435.524 2.834 1 0 IFAFRN CC(=O)N1CC=C(c2nccnc2OC2CCN(C(=O)c3nc4ccccc4[nH]3)CC2)CC1 ZINC000096168874 563195404 /nfs/dbraw/zinc/19/54/04/563195404.db2.gz LDXALMFESXDELH-UHFFFAOYSA-N 0 0 446.511 2.672 1 0 IFAFRN C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(CO)ccc1-n1nccn1 ZINC000096175592 563196249 /nfs/dbraw/zinc/19/62/49/563196249.db2.gz SGRJQSJLOQZHRN-NVXWUHKLSA-N 0 0 425.464 2.613 1 0 IFAFRN Cc1cc(CN2CCN(c3ccc(C(=O)NC4CC4)cc3)CC2)cc2c1O[C@H](C)C(=O)N2 ZINC000096274147 563197022 /nfs/dbraw/zinc/19/70/22/563197022.db2.gz ODABPGDGTYGIAU-QGZVFWFLSA-N 0 0 434.540 2.929 1 0 IFAFRN COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CSc1nnc2sc3ccccc3n12 ZINC000096927366 563198121 /nfs/dbraw/zinc/19/81/21/563198121.db2.gz CAMJRHKMLGLPHI-AWEZNQCLSA-N 0 0 442.522 2.642 1 0 IFAFRN COc1ccc(Cn2cc(CSC(=S)N3CCN(C(=O)NC(C)C)CC3)nn2)cc1 ZINC000096927385 563198143 /nfs/dbraw/zinc/19/81/43/563198143.db2.gz LKFGSUNSHWEGJA-UHFFFAOYSA-N 0 0 448.618 2.589 1 0 IFAFRN CC(C)C1=C2[C@H]3CC=C(CO)[C@@H]4O[C@H]5[C@H](OC[C@H](O)[C@@H]5O)O[C@@H]4[C@@]3(C)CC[C@@]2(C)CC1 ZINC000015203078 571735319 /nfs/dbraw/zinc/73/53/19/571735319.db2.gz DMPGFSQMXITJPT-MBQOCZDWSA-N 0 0 434.573 2.709 1 0 endogenous,in-man IFAFRN COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)C(=O)c1cccs1 ZINC000013681361 581099851 /nfs/dbraw/zinc/09/98/51/581099851.db2.gz DUZJHLXCAPABTB-YRNRMSPPSA-N 0 0 440.521 2.837 1 0 IFAFRN COc1cc2c(c(OC)c1)[C@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)C(=O)c1cccs1 ZINC000013681364 581099938 /nfs/dbraw/zinc/09/99/38/581099938.db2.gz DUZJHLXCAPABTB-RZQQEMMASA-N 0 0 440.521 2.837 1 0 IFAFRN C/C(=C\CC/C(C)=C/COc1ccc(CCNC(=O)/C=C/S(C)(=O)=O)cc1O)CO ZINC000095914986 291339362 /nfs/dbraw/zinc/33/93/62/291339362.db2.gz HQPXIDJWLNJWEK-JYOYLVLZSA-N 0 0 437.558 2.653 1 0 biogenic,in-vitro IFAFRN C/C(=C\COc1ccc(CCNC(=O)/C=C/S(C)(=O)=O)cc1O)CC/C=C(/C)CO ZINC000095914992 291339383 /nfs/dbraw/zinc/33/93/83/291339383.db2.gz HQPXIDJWLNJWEK-VXCAGMOMSA-N 0 0 437.558 2.653 1 0 biogenic,in-vitro IFAFRN COc1cc2c(c(OC)c1O)-c1c(cc(OC)c(OC)c1OC)C[C@@](C)(O)[C@@](C)(O)C2 ZINC000095099098 291345745 /nfs/dbraw/zinc/34/57/45/291345745.db2.gz GQZMODZDCJYYSH-XZOQPEGZSA-N 0 0 434.485 2.703 1 0 biogenic,in-vitro IFAFRN Cc1ccc(NC(=O)C[S@@](=O)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1Cl ZINC000001371817 132244141 /nfs/dbraw/zinc/24/41/41/132244141.db2.gz OSMRQQWFFUNYPB-SSEXGKCCSA-N 0 0 449.960 2.811 3 0 IFAFRN CN1CCN(c2ncc3nc(-c4cccs4)c(=O)n(CCc4ccccc4)c3n2)CC1 ZINC000004239171 132271424 /nfs/dbraw/zinc/27/14/24/132271424.db2.gz WXEZYUPAOWZIDG-UHFFFAOYSA-N 0 0 432.553 2.910 1 0 IFAFRN COc1ccc(-n2c(=O)c(-c3ccccc3)nc3cnc(N4CCN(C)CC4)nc32)cc1 ZINC000004239164 536551069 /nfs/dbraw/zinc/55/10/69/536551069.db2.gz BXSNTKMXGBMEDF-UHFFFAOYSA-N 0 0 428.496 2.603 1 0 IFAFRN COc1cc2c(c(C(C)C)c1)C(=O)N(CSc1nnnn1-c1ccccc1)S2(=O)=O ZINC000000598536 562918491 /nfs/dbraw/zinc/91/84/91/562918491.db2.gz LZCQHGLOTYILCS-UHFFFAOYSA-N 0 0 445.526 2.689 1 0 in-vivo IFAFRN COc1cccc(C(=O)CSc2nnc(CNS(C)(=O)=O)n2-c2ccc(C)cc2)c1 ZINC000001341360 562921235 /nfs/dbraw/zinc/92/12/35/562921235.db2.gz OCGQOBMOSUYLLI-UHFFFAOYSA-N 0 0 446.554 2.609 3 0 IFAFRN COC(=O)[C@H]1CCC(=O)N1[C@H](c1ccc2c(c1)OCO2)c1cc(OC)c(OC)c(OC)c1 ZINC000001645058 562923593 /nfs/dbraw/zinc/92/35/93/562923593.db2.gz DKDFQLPOZLZRJO-QVKFZJNVSA-N 0 0 443.452 2.695 1 0 IFAFRN O=c1cc(Cn2c3ccsc3c(=O)n(-c3cc(F)ccc3F)c2=O)nc2ccccn12 ZINC000002466684 562928119 /nfs/dbraw/zinc/92/81/19/562928119.db2.gz UBMVSDUDQMQWBC-UHFFFAOYSA-N 0 0 438.415 2.548 1 0 IFAFRN CCc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCC(C(N)=O)CC2)c1 ZINC000003022696 562931733 /nfs/dbraw/zinc/93/17/33/562931733.db2.gz WZXNGVFPUDOXJP-UHFFFAOYSA-N 0 0 433.505 2.526 3 0 IFAFRN CCCSc1nc2c(nnn2[C@@H]2CC[C@@H](O)[C@H]2O)c(N[C@@H]2C[C@H]2c2ccccc2)n1 ZINC000003974848 562940294 /nfs/dbraw/zinc/94/02/94/562940294.db2.gz NHSJCYHHEIPSLI-JMIFQINSSA-N 0 0 426.546 2.748 1 0 IFAFRN CC(=O)N1CCc2cc(S(=O)(=O)N[C@H](CC(C)C)C(=O)Nc3cc(C)ccn3)ccc21 ZINC000004034720 562940873 /nfs/dbraw/zinc/94/08/73/562940873.db2.gz GPNCCNBMWFDHOV-LJQANCHMSA-N 0 0 444.557 2.631 3 0 IFAFRN O=C(NCCCN1CCN(c2ccccc2F)CC1)[C@@H]1CCC(=O)N1C1CCCCC1 ZINC000004057254 562941379 /nfs/dbraw/zinc/94/13/79/562941379.db2.gz QISVYEFPPSJAGV-QFIPXVFZSA-N 0 0 430.568 2.778 3 0 IFAFRN CCOC(=O)[C@@H]1[C@H](c2cc(OC)c(O)c(OC)c2)c2cc3c(cc2O[C@@]1(C)O)OCO3 ZINC000005809256 562944716 /nfs/dbraw/zinc/94/47/16/562944716.db2.gz YSGQHASRQDLYFR-XQBPLPMBSA-N 0 0 432.425 2.550 1 0 IFAFRN Cc1n[nH]c(C)c1S(=O)(=O)N(CC(=O)Nc1ccc(C)cc1)c1ccc2c(c1)OCO2 ZINC000006578053 562947986 /nfs/dbraw/zinc/94/79/86/562947986.db2.gz HGYDVWVXAJECBR-UHFFFAOYSA-N 0 0 442.497 2.898 3 0 IFAFRN CC(=O)N1CCCc2cc(S(=O)(=O)N3CCC(C(=O)NCCC(C)C)CC3)ccc21 ZINC000008600836 562955108 /nfs/dbraw/zinc/95/51/08/562955108.db2.gz YNXUWJJPBJPLAU-UHFFFAOYSA-N 0 0 435.590 2.549 1 0 IFAFRN COc1ccc2c(c1)C[C@H](C(=O)NCCCN1CCN(c3ccccc3F)CC1)CO2 ZINC000008610504 562958196 /nfs/dbraw/zinc/95/81/96/562958196.db2.gz MYDDKOVLWKFJKA-IBGZPJMESA-N 0 0 427.520 2.714 1 0 IFAFRN Cc1ccc(C)c(N2CCN(C(=O)CCCn3ncn4c5ccoc5cc4c3=O)CC2)c1 ZINC000008611250 562958506 /nfs/dbraw/zinc/95/85/06/562958506.db2.gz NKOWIGXMDKCRPC-UHFFFAOYSA-N 0 0 433.512 2.988 3 0 IFAFRN Cc1ccc(Cl)cc1NC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21 ZINC000008611462 562958610 /nfs/dbraw/zinc/95/86/10/562958610.db2.gz HRISJFKHKUGZCR-UHFFFAOYSA-N 0 0 449.916 2.980 1 0 IFAFRN CC/C=C/C(=O)N1C[C@]2(CC(c3cccc(NC(=O)c4ccccc4)c3)=NO2)C[C@@H]1C(N)=O ZINC000008774790 562964080 /nfs/dbraw/zinc/96/40/80/562964080.db2.gz VWPKVRXVQKEOGN-QYKJPPFDSA-N 0 0 446.507 2.855 3 0 IFAFRN CCN1c2ccc(S(=O)(=O)N3CCOCC3)cc2N(Cc2ccc(OC)cc2)[C@@H]1C ZINC000009492727 562972175 /nfs/dbraw/zinc/97/21/75/562972175.db2.gz AWGJABUVSVKTLA-QGZVFWFLSA-N 0 0 431.558 2.909 3 0 IFAFRN COc1ccc(N(CC(=O)N[C@H]2CCCC[C@@H]2C)S(=O)(=O)c2c(C)nn(C)c2C)cc1 ZINC000009723011 562976030 /nfs/dbraw/zinc/97/60/30/562976030.db2.gz UEEHFZUGKZZWLP-YWZLYKJASA-N 0 0 448.589 2.936 3 0 IFAFRN CC(=O)c1ccccc1-c1ccc2c(c1)C[C@H](CNC(=O)C[C@@H]1C[C@@H](C)NC(=S)N1)O2 ZINC000012028840 562980381 /nfs/dbraw/zinc/98/03/81/562980381.db2.gz XOUMYVLOMXEOAJ-MDASCCDHSA-N 0 0 437.565 2.991 1 0 IFAFRN Cc1cnc(-n2ncc(C(=O)NC[C@H]3COCCO3)c2C2CC2)nc1-c1cccs1 ZINC000012079495 562980721 /nfs/dbraw/zinc/98/07/21/562980721.db2.gz VBQYSWRDXQFDIO-HNNXBMFYSA-N 0 0 425.514 2.722 1 0 IFAFRN Nc1cc(-n2nnnc2C(=O)Nc2ccc(C(=O)N3CCCC3)cc2F)ccc1Cl ZINC000012355116 562981376 /nfs/dbraw/zinc/98/13/76/562981376.db2.gz JDAZRFZGWTVXFQ-UHFFFAOYSA-N 0 0 429.843 2.525 1 0 IFAFRN O=C(NC1CCCCC1)[C@@H](c1ccncc1)N(C[C@@H]1CCCO1)C(=O)[C@@H]1CSC(=O)C1 ZINC000013116549 562984521 /nfs/dbraw/zinc/98/45/21/562984521.db2.gz LNKWBWHOWAEXJE-HFSMHLIXSA-N 0 0 445.585 2.859 3 0 IFAFRN CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)c1nc2c(cccc2OCC(N)=O)o1 ZINC000013438226 562986038 /nfs/dbraw/zinc/98/60/38/562986038.db2.gz AFFUBARZZUKPQF-SFHVURJKSA-N 0 0 425.441 2.826 1 0 IFAFRN CN1c2ccccc2C(c2ccc(C(N)=O)cc2)=N[C@H](NC(=O)CCc2ccccc2)C1=O ZINC000013486996 562989358 /nfs/dbraw/zinc/98/93/58/562989358.db2.gz OOVVSKBUOJQGAE-VWLOTQADSA-N 0 0 440.503 2.674 1 0 IFAFRN NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@@H]2CC(c3cccc(O)c3)=NO2)cc1 ZINC000013489926 562990068 /nfs/dbraw/zinc/99/00/68/562990068.db2.gz ZGAATMJAVJOTIL-FQEVSTJZSA-N 0 0 437.477 2.838 1 0 IFAFRN NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2CC(c3ccc(O)cc3)=NO2)cc1 ZINC000013489921 562990075 /nfs/dbraw/zinc/99/00/75/562990075.db2.gz QJMJIMCIHCYGLU-HXUWFJFHSA-N 0 0 437.477 2.838 1 0 IFAFRN NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)CCc4cccnc4)cc32)cn1 ZINC000013580959 562994567 /nfs/dbraw/zinc/99/45/67/562994567.db2.gz YBDWQONQIHCMPV-HXUWFJFHSA-N 0 0 446.511 2.527 1 0 IFAFRN O=C(C[C@H]1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1)NCCc1ccccn1 ZINC000013636777 562998347 /nfs/dbraw/zinc/99/83/47/562998347.db2.gz NNKTWRSHPASACV-DEOSSOPVSA-N 0 0 428.536 2.798 3 0 IFAFRN O=C(CCCOc1ccc2[nH]c3nc(=O)[nH]c-3cc2c1)N1CCN(c2ccccc2)CC1 ZINC000013725930 563001294 /nfs/dbraw/zinc/00/12/94/563001294.db2.gz WAEGLNICSZBTBF-UHFFFAOYSA-N 0 0 431.496 2.912 1 0 IFAFRN NC(=[NH2+])c1ccc(NC(=O)CCC(=O)N[C@H](CC(=O)[O-])c2cnc3ccccc3c2)cc1 ZINC000013741907 563003307 /nfs/dbraw/zinc/00/33/07/563003307.db2.gz KDXUYDLPEDTZOU-LJQANCHMSA-N 0 0 433.468 2.570 1 0 IFAFRN CC(C)c1cccc2c1C(=O)N(COc1nc3ccccn3c(=O)c1Cl)S2(=O)=O ZINC000013744365 563003739 /nfs/dbraw/zinc/00/37/39/563003739.db2.gz IZOGWZMDGOQIKF-UHFFFAOYSA-N 0 0 433.873 2.652 1 0 IFAFRN CN(CCC(=O)N[C@H](CC(=O)[O-])c1ccccc1)C(=O)c1cc2cc(C(N)=[NH2+])ccc2o1 ZINC000013776139 563005855 /nfs/dbraw/zinc/00/58/55/563005855.db2.gz BKAFLTJDDHLGDJ-QGZVFWFLSA-N 0 0 436.468 2.511 1 0 IFAFRN NC(=[NH2+])c1ccc2oc(C(=O)N3CCC[C@@H]3C(=O)N[C@@H](CC(=O)[O-])c3ccccc3)cc2c1 ZINC000013776155 563005879 /nfs/dbraw/zinc/00/58/79/563005879.db2.gz XYCWCOIUUFRLCR-ZWKOTPCHSA-N 0 0 448.479 2.654 1 0 IFAFRN CCN(c1nc(C)nc(N2CCOCC2)n1)c1c(Br)cc(OC)cc1OC ZINC000013794549 563007145 /nfs/dbraw/zinc/00/71/45/563007145.db2.gz FKWFEXHQWCTXFD-UHFFFAOYSA-N 0 0 438.326 2.954 1 0 IFAFRN COc1ccc(Cl)cc1N1CCN(CCCNc2c(=O)n(C)nc(C)c2C(C)=O)CC1 ZINC000013863392 563013318 /nfs/dbraw/zinc/01/33/18/563013318.db2.gz LPHRVZPLNGRXOZ-UHFFFAOYSA-N 0 0 447.967 2.578 1 0 IFAFRN COC(=O)N1[C@H]2[C@H](C[C@@]1(C)C(=O)OC)c1ccccc1N2S(=O)(=O)c1ccccc1 ZINC000017249340 563021833 /nfs/dbraw/zinc/02/18/33/563021833.db2.gz LHLBHWPRGUKPKV-BLIXFSHQSA-N 0 0 430.482 2.709 1 0 IFAFRN CN(C)c1ccc(-c2[nH]nc3c2C(=O)c2c-3cccc2NC(=O)CN2CCN(C)CC2)cc1 ZINC000022927709 563026196 /nfs/dbraw/zinc/02/61/96/563026196.db2.gz CFHPOEFRHPSTGX-UHFFFAOYSA-N 0 0 444.539 2.540 1 0 IFAFRN CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)C2)cc1 ZINC000023762221 563027240 /nfs/dbraw/zinc/02/72/40/563027240.db2.gz MSFCMVJUJGWJLJ-QFBILLFUSA-N 0 0 437.496 2.606 3 0 IFAFRN CCOC(=O)c1sc(NC(=O)CCN2C[C@H](C)O[C@@H](C)C2)c(C(=O)OCC)c1C ZINC000025329730 563027429 /nfs/dbraw/zinc/02/74/29/563027429.db2.gz VPLBGNREFOSRMZ-STQMWFEESA-N 0 0 426.535 2.848 3 0 IFAFRN CCOC(=O)[C@]1(N2CCN(Cc3ccc(Cl)cc3)CC2)Cc2ccccc2NC1=O ZINC000026265854 563030327 /nfs/dbraw/zinc/03/03/27/563030327.db2.gz ONVXPMIEVKKVER-QHCPKHFHSA-N 0 0 427.932 2.954 1 0 IFAFRN CC[NH+](CC)C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)CCO1 ZINC000026288638 563030852 /nfs/dbraw/zinc/03/08/52/563030852.db2.gz QGJVTUIQIULLMU-CQSZACIVSA-N 0 0 435.471 2.860 1 0 IFAFRN O=C(N1CCC(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000026289349 563030881 /nfs/dbraw/zinc/03/08/81/563030881.db2.gz AOVBOEGYWHUBFT-UHFFFAOYSA-N 0 0 432.521 2.527 1 0 IFAFRN CC(=O)NC[C@H]1CN(c2ccc(N3CCC(=C[C@H](C)OC(C)=O)CC3)c(F)c2)C(=O)O1 ZINC000026291559 563030898 /nfs/dbraw/zinc/03/08/98/563030898.db2.gz RURIDKJJIXWPPJ-LIRRHRJNSA-N 0 0 433.480 2.765 1 0 IFAFRN COCCC[C@H](CC(=O)[O-])N1CCc2cc(OCc3ccc(C(N)=[NH2+])cc3)ccc2C1=O ZINC000026506469 563032966 /nfs/dbraw/zinc/03/29/66/563032966.db2.gz ALMYMTBIMMGZFT-LJQANCHMSA-N 0 0 439.512 2.818 1 0 IFAFRN O=C1OC(=CCn2ccc(=O)[nH]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1 ZINC000026642711 563034389 /nfs/dbraw/zinc/03/43/89/563034389.db2.gz PFLGWEJHMUFOSR-ODLFYWEKSA-N 0 0 432.432 2.623 1 0 IFAFRN C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cc4c5ccccc5oc4c(C4=[NH+]CCCN4)c3)C[C@H]12 ZINC000026745039 563036344 /nfs/dbraw/zinc/03/63/44/563036344.db2.gz NRQIUWGXTMAXAB-ZQBYOIRZSA-N 0 0 445.475 2.733 1 0 IFAFRN CCOc1ccccc1N1CCN(C[C@@H](O)COc2cc(OC)c(OC)c(OC)c2)CC1 ZINC000026749223 563036490 /nfs/dbraw/zinc/03/64/90/563036490.db2.gz MHYPPLYDMSBYEZ-GOSISDBHSA-N 0 0 446.544 2.673 1 0 IFAFRN CCOc1ccccc1N1CCN(C[C@H](O)COc2cc(OC)c(OC)c(OC)c2)CC1 ZINC000026749228 563036492 /nfs/dbraw/zinc/03/64/92/563036492.db2.gz MHYPPLYDMSBYEZ-SFHVURJKSA-N 0 0 446.544 2.673 1 0 IFAFRN COc1cc(OC[C@@H](O)CN2CCN(c3ccccc3Cl)CC2)cc(OC)c1OC ZINC000026751088 563036588 /nfs/dbraw/zinc/03/65/88/563036588.db2.gz UTEIUZMKZCJZGB-INIZCTEOSA-N 0 0 436.936 2.928 1 0 IFAFRN CC(C)[C@H]1NC(=O)[C@H](NC(=O)OC(C)(C)C)CCCCCCCC[C@H](CO)NC1=O ZINC000027191572 563040412 /nfs/dbraw/zinc/04/04/12/563040412.db2.gz ZQAADNMFLOCZLW-KZNAEPCWSA-N 0 0 427.586 2.632 1 0 IFAFRN CCO[C@@H]1c2c(nc3cccc(O)c3c2CC)-c2cc3c(c(=O)n21)COC(=O)[C@]3(O)CC ZINC000027192880 563040417 /nfs/dbraw/zinc/04/04/17/563040417.db2.gz DORNTYJGROZVFR-VWNXMTODSA-N 0 0 436.464 2.883 1 0 IFAFRN [NH3+][C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@@H]1c1ccc(F)cc1 ZINC000027410881 563041885 /nfs/dbraw/zinc/04/18/85/563041885.db2.gz GWMPMXXJEAVCDZ-QAPCUYQASA-N 0 0 426.423 2.639 1 0 IFAFRN COc1cc([C@H]2OC(c3ccc(N(C)C)cc3)=NN2C(C)=O)cc(OC)c1OC(C)=O ZINC000027517373 563042431 /nfs/dbraw/zinc/04/24/31/563042431.db2.gz ZLJMQKUGGCJUMT-JOCHJYFZSA-N 0 0 427.457 2.934 1 0 IFAFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(C)=O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000027705906 563045520 /nfs/dbraw/zinc/04/55/20/563045520.db2.gz PWIGCQZTBQTLAT-COWZOJLOSA-N 0 0 442.420 2.677 1 0 IFAFRN COC(=O)[C@@H]1CCCN1C(=O)CCC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1 ZINC000028102949 563050626 /nfs/dbraw/zinc/05/06/26/563050626.db2.gz DKIMDRWUHPPJGD-RTWAWAEBSA-N 0 0 436.508 2.541 1 0 IFAFRN CC(=O)N1CCn2cc(C3=C(c4cncc5ccoc54)C(=O)NC3=O)c3cccc(c32)C1 ZINC000028136416 563051566 /nfs/dbraw/zinc/05/15/66/563051566.db2.gz RUUPXYQCYGGBFU-UHFFFAOYSA-N 0 0 426.432 2.712 1 0 IFAFRN CCOC(=O)N1CC[C@@H]2c3c(nc(-c4cc(OC)c(OC)c(OC)c4)[nH]c3=O)S[C@@H]2C1 ZINC000028524611 563056507 /nfs/dbraw/zinc/05/65/07/563056507.db2.gz DURZBFLPZLXKKW-SWLSCSKDSA-N 0 0 447.513 2.883 1 0 IFAFRN Nc1nc(-c2ccc(C(=O)NCCCn3ccnc3)cc2)cn2nc(-c3ccco3)nc12 ZINC000028526367 563056963 /nfs/dbraw/zinc/05/69/63/563056963.db2.gz QZKKYKXEYFOFCX-UHFFFAOYSA-N 0 0 428.456 2.650 1 0 IFAFRN OCCNc1nc(NC2CCCCC2)c2nc(NCCO)nc(NC3CCCCC3)c2n1 ZINC000028710677 563062576 /nfs/dbraw/zinc/06/25/76/563062576.db2.gz XXYGPERZIYZEOC-UHFFFAOYSA-N 0 0 444.584 2.717 1 0 IFAFRN COc1cc2nc(N3CCN(C(=O)c4ccc[nH]4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC ZINC000028713898 563063195 /nfs/dbraw/zinc/06/31/95/563063195.db2.gz YJXHORZMAAZIFY-ZWKOTPCHSA-N 0 0 436.516 2.831 1 0 IFAFRN CNC(=O)CCN1C(=O)[C@@H](NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21 ZINC000028818262 563064937 /nfs/dbraw/zinc/06/49/37/563064937.db2.gz OWYSKDBZVGPFCE-AWEZNQCLSA-N 0 0 430.917 2.707 1 0 IFAFRN COc1ccc(Cl)cc1C[C@@H]1CNC(=O)CN(C(=O)N(C)Cc2ccccc2)C1=O ZINC000028894887 563068722 /nfs/dbraw/zinc/06/87/22/563068722.db2.gz FDOGVSPRPKTQRK-QGZVFWFLSA-N 0 0 429.904 2.718 1 0 IFAFRN COc1ccc(Cl)cc1C[C@H]1CNC(=O)CN(C(=O)N[C@H](C)c2ccccc2)C1=O ZINC000028895010 563068731 /nfs/dbraw/zinc/06/87/31/563068731.db2.gz GPEPQPOPJWAZHO-PBHICJAKSA-N 0 0 429.904 2.937 1 0 IFAFRN CC(=O)NCC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1 ZINC000028896591 563068866 /nfs/dbraw/zinc/06/88/66/563068866.db2.gz JDOKMDILBRSOLL-UHFFFAOYSA-N 0 0 426.908 2.817 1 0 IFAFRN CN1CCc2nc(C(=O)N[C@@H]3CC[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000028948621 563069332 /nfs/dbraw/zinc/06/93/32/563069332.db2.gz IBKSUPDBSPALDK-HUUCEWRRSA-N 0 0 443.960 2.957 1 0 IFAFRN CC(C)CCn1c(Cn2c3ccccc3n(CC(=O)[O-])c2=O)nc2cc(C(N)=[NH2+])ccc21 ZINC000028952224 563069781 /nfs/dbraw/zinc/06/97/81/563069781.db2.gz MYTGEFQLNGMMEZ-UHFFFAOYSA-N 0 0 434.500 2.616 1 0 IFAFRN CCS(=O)(=O)n1c2ccc(C(=O)N3CCOCC3)cc2c2c1CN(C1CCCC1)C2 ZINC000028955273 563070110 /nfs/dbraw/zinc/07/01/10/563070110.db2.gz JLIFAVMXLTWROR-UHFFFAOYSA-N 0 0 431.558 2.570 1 0 IFAFRN CN(C)C(=O)c1cccc(NC2=NS(=O)(=O)N=C2N[C@@H](c2ccco2)C(C)(C)C)c1O ZINC000029037907 563071651 /nfs/dbraw/zinc/07/16/51/563071651.db2.gz BDLSEEFGQREQHH-INIZCTEOSA-N 0 0 447.517 2.531 1 0 IFAFRN Cc1ccnn1CCNc1cc[nH]c(=O)c1-c1nc2cc(N3CCOCC3)cc(C)c2[nH]1 ZINC000029040955 563072092 /nfs/dbraw/zinc/07/20/92/563072092.db2.gz PEKRZORROVAFCW-UHFFFAOYSA-N 0 0 433.516 2.680 1 0 IFAFRN Cc1cccc2c1O[P@](=O)(OC[C@@H]1C[C@@H](F)[C@H](n3cnc4c3nc[nH]c4=O)O1)OC2 ZINC000032017133 563083993 /nfs/dbraw/zinc/08/39/93/563083993.db2.gz IYKVVAGXWCLMQP-WNAMLEJLSA-N 0 0 436.336 2.788 1 0 IFAFRN C[C@]1(C(=O)NCCN2CCOCC2)C=C[C@@H](Cc2ccccc2)N1C(=O)c1ccccc1 ZINC000033913743 563084947 /nfs/dbraw/zinc/08/49/47/563084947.db2.gz XEQRHXSMUCULAI-JYFHCDHNSA-N 0 0 433.552 2.517 3 0 IFAFRN CCOC(=O)c1c(SC)nn2c1nnn(-c1cc(C(F)(F)F)ccc1Cl)c2=O ZINC000035245089 563089559 /nfs/dbraw/zinc/08/95/59/563089559.db2.gz ASARGLRYZYDASW-UHFFFAOYSA-N 0 0 433.799 2.846 1 0 IFAFRN O=C(C[C@H]1CCCCCN1c1ccnc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2 ZINC000035273925 563089715 /nfs/dbraw/zinc/08/97/15/563089715.db2.gz AVNPCOQLNCMCEC-GOSISDBHSA-N 0 0 434.500 2.847 1 0 IFAFRN NS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc(OCCCO)c(F)c2)cc1 ZINC000035324839 563089889 /nfs/dbraw/zinc/08/98/89/563089889.db2.gz DYWFOLSWNLEAHG-UHFFFAOYSA-N 0 0 425.869 2.740 1 0 IFAFRN COC(=O)[C@@H]1C[C@H](N(C)C(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C ZINC000036221583 563092124 /nfs/dbraw/zinc/09/21/24/563092124.db2.gz FCIZZXSACGJLQG-WFOQEEKOSA-N 0 0 445.512 2.915 1 0 IFAFRN COc1ccc(C(=O)c2c3ccc(OC)cc3[n+]([O-])n2Cc2ccc(C(N)=O)cc2)cc1 ZINC000036387406 563094620 /nfs/dbraw/zinc/09/46/20/563094620.db2.gz PANJGRFGKYAMKL-UHFFFAOYSA-N 0 0 431.448 2.670 3 0 IFAFRN CN1CCN(c2nnc3n2-c2ccc(Br)cc2C(c2ccccn2)=NC3)CC1 ZINC000039247028 563099082 /nfs/dbraw/zinc/09/90/82/563099082.db2.gz OYHHZNNSMRZNNX-UHFFFAOYSA-N 0 0 438.333 2.528 1 0 IFAFRN C/C(Cl)=C\CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)CCc1ccccc1 ZINC000040394158 563100352 /nfs/dbraw/zinc/10/03/52/563100352.db2.gz SCRFATXHLQNDDY-NRMKIYEFSA-N 0 0 434.949 2.652 1 0 IFAFRN CC(C)=CCC/C(C)=C/CC/C(C)=C/COCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)nn1 ZINC000040395512 563100826 /nfs/dbraw/zinc/10/08/26/563100826.db2.gz LWLGIBDQAJYJPT-MBVJDXMJSA-N 0 0 435.565 2.825 1 0 IFAFRN COCCN(CCOC)c1nc(C)nc2c(-c3c(C)cc(OC)cc3OC)c(C)nn21 ZINC000040402981 563101024 /nfs/dbraw/zinc/10/10/24/563101024.db2.gz NRMNQHPJRGSLDF-UHFFFAOYSA-N 0 0 429.521 2.833 1 0 IFAFRN CC(C)(C)OC(=O)N1C[C@@H](n2cc(-c3ccc(O)cc3)c3c2ncnc3N)C[C@H]1CO ZINC000040405900 563101268 /nfs/dbraw/zinc/10/12/68/563101268.db2.gz XTBKOSKTJJXBTP-GJZGRUSLSA-N 0 0 425.489 2.929 1 0 IFAFRN CCCC(=O)O[C@@H]1[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]2CC[C@H]3C(=O)O[C@H]4O[C@@H](O)[C@@]2([C@@H]34)[C@@H]1O ZINC000040406702 563101324 /nfs/dbraw/zinc/10/13/24/563101324.db2.gz AGZDIYGEWDGBQP-NJHVFKIGSA-N 0 0 436.545 2.766 1 0 IFAFRN Nc1nc(Oc2cccc3[nH]c(=O)c(N)nc32)cc(-c2ccc(C(F)(F)F)cc2N)n1 ZINC000040894811 563110302 /nfs/dbraw/zinc/11/03/02/563110302.db2.gz JZMOAZXNIHAUEN-UHFFFAOYSA-N 0 0 429.362 2.938 1 0 IFAFRN CN(Cc1cc2c(o1)n(C)cc(C(=O)NCc1ccccc1)c2=O)C[C@@H](O)c1ccco1 ZINC000040935611 563112625 /nfs/dbraw/zinc/11/26/25/563112625.db2.gz DBJVCIFRHPHWPL-HXUWFJFHSA-N 0 0 435.480 2.820 1 0 IFAFRN COc1ccc(-n2nc3c(NS(=O)(=O)c4ccccc4)nc4ccccc4n3c2=O)cc1 ZINC000040938587 563113183 /nfs/dbraw/zinc/11/31/83/563113183.db2.gz VCYUGUJKIBPHHS-UHFFFAOYSA-N 0 0 447.476 2.843 1 0 IFAFRN COc1c(C)c(OC)c(OC)c2c1C[C@H]1CNCC(=O)N1[C@H]2COCc1ccccc1 ZINC000040940470 563113456 /nfs/dbraw/zinc/11/34/56/563113456.db2.gz WBUARVMPLASQSV-HKUYNNGSSA-N 0 0 426.513 2.635 1 0 IFAFRN CCNC(=S)N1CCc2c(sc(N)c2C(=O)c2cc(OC)c(OC)c(OC)c2)C1 ZINC000040954303 563114470 /nfs/dbraw/zinc/11/44/70/563114470.db2.gz VZIYFIWZMRZRBB-UHFFFAOYSA-N 0 0 435.571 2.840 1 0 IFAFRN O=C(NCc1cccc(-c2cccc(CN3CCNC(=O)C3)c2)c1)c1ccc2c(c1)OCO2 ZINC000040956697 563114758 /nfs/dbraw/zinc/11/47/58/563114758.db2.gz CLOOIRUHUDOLQM-UHFFFAOYSA-N 0 0 443.503 2.944 1 0 IFAFRN CC(=O)Oc1ccccc1C(=O)OCOC(=O)c1ccc(OCCCO[N+](=O)[O-])cc1 ZINC000043011309 563116556 /nfs/dbraw/zinc/11/65/56/563116556.db2.gz UYAKJNDMYSQUAR-UHFFFAOYSA-N 0 0 433.369 2.560 1 0 IFAFRN O=c1ccn([C@H]2CC[C@@H](CO[P@](=O)(Oc3ccccc3)Oc3cccnc3)O2)c(=O)[nH]1 ZINC000043075451 563118230 /nfs/dbraw/zinc/11/82/30/563118230.db2.gz XDBQBACBOMSSGX-VRKJNYRMSA-N 0 0 445.368 2.892 1 0 IFAFRN COc1ccc(CCCN2C(=O)N(NS(C)(=O)=O)C[C@H]2c2ccc(OC)cc2)cc1 ZINC000045256858 563127413 /nfs/dbraw/zinc/12/74/13/563127413.db2.gz CZGKLRUJJXPRFH-FQEVSTJZSA-N 0 0 433.530 2.580 1 0 IFAFRN Cc1cc(C)cc(Oc2c(I)c(=O)[nH]c(C)c2Cn2cnnn2)c1 ZINC000045289264 563128671 /nfs/dbraw/zinc/12/86/71/563128671.db2.gz DJTFDVOOQAAGKO-UHFFFAOYSA-N 0 0 437.241 2.732 1 0 IFAFRN Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NC[C@H](O)c3ccccn3)nn2)CC1 ZINC000045335626 563131395 /nfs/dbraw/zinc/13/13/95/563131395.db2.gz UVBXNVJUKVHGQV-QFIPXVFZSA-N 0 0 445.523 2.743 1 0 IFAFRN Cn1nnc2c1nc(-c1ccc(NC(=O)Nc3cccs3)cc1)nc2N1CCOCC1 ZINC000045338421 563131748 /nfs/dbraw/zinc/13/17/48/563131748.db2.gz CAAMXUUCNDCFFK-UHFFFAOYSA-N 0 0 436.501 2.967 1 0 IFAFRN COc1ccc(-c2coc3cc(OC[C@H](O)CN4CCOCC4)ccc3c2=O)cc1OC ZINC000049052077 563136955 /nfs/dbraw/zinc/13/69/55/563136955.db2.gz VISBHTIPWUVXBX-QGZVFWFLSA-N 0 0 441.480 2.549 1 0 IFAFRN OC[C@H]1O[C@@H](c2nc(Cc3ccc(-c4ccccc4)cc3)c(Cl)s2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000058554452 563144468 /nfs/dbraw/zinc/14/44/68/563144468.db2.gz NNINXFIFUVXNLK-OUUBHVDSSA-N 0 0 447.940 2.569 1 0 IFAFRN NC(=O)C1CCN(c2nc(-c3ccnc(NC4CCOCC4)c3)cc3cnccc32)CC1 ZINC000058574929 563144769 /nfs/dbraw/zinc/14/47/69/563144769.db2.gz KDAMKKZQWJAXRE-UHFFFAOYSA-N 0 0 432.528 2.984 1 0 IFAFRN OC[C@@H]1CN(Cc2ccccc2)C[C@H](n2cnc3c2ncnc3NCc2ccc(F)cc2)O1 ZINC000061896615 563147423 /nfs/dbraw/zinc/14/74/23/563147423.db2.gz PASSMLJOOKHDOR-LEWJYISDSA-N 0 0 448.502 2.969 3 0 IFAFRN CC(C)CNc1ncnc2c1ncn2[C@H]1CN(Cc2ccc(Cl)cc2)C[C@@H](CO)O1 ZINC000061898599 563147696 /nfs/dbraw/zinc/14/76/96/563147696.db2.gz VCIGTRCQVXPDMM-ZWKOTPCHSA-N 0 0 430.940 2.940 3 0 IFAFRN CCCNC(=O)c1cc([C@H]2CCCN(S(=O)(=O)c3cccc4cccnc43)C2)on1 ZINC000061905101 563148223 /nfs/dbraw/zinc/14/82/23/563148223.db2.gz BVWYTRQWPAJYED-INIZCTEOSA-N 0 0 428.514 2.931 3 0 IFAFRN O=C(Nc1nnc([C@H]2C[C@H](O)[C@@H](CO)O2)s1)Nc1ccc(OCc2ccccc2)cc1 ZINC000061904780 563148267 /nfs/dbraw/zinc/14/82/67/563148267.db2.gz HKQZTGHGMAJUKE-RCCFBDPRSA-N 0 0 442.497 2.944 3 0 IFAFRN CCc1nc2ccc(C(=O)N3CCC[C@H](C(N)=O)C3)cn2c1N(C)Cc1ccc(OC)cc1 ZINC000061907762 563148878 /nfs/dbraw/zinc/14/88/78/563148878.db2.gz NXOCZHDXXKAPPY-SFHVURJKSA-N 0 0 449.555 2.879 3 0 IFAFRN CCc1nc2ccc(C(=O)N3CCC[C@@H](C(N)=O)C3)cn2c1N(C)Cc1ccc(OC)cc1 ZINC000061907763 563148911 /nfs/dbraw/zinc/14/89/11/563148911.db2.gz NXOCZHDXXKAPPY-GOSISDBHSA-N 0 0 449.555 2.879 3 0 IFAFRN CC(C)(C)OC(=O)N1CCC(NC(=O)c2[nH]cnc2C(=O)Nc2ccccc2F)CC1 ZINC000061922166 563149362 /nfs/dbraw/zinc/14/93/62/563149362.db2.gz LQAZJGORWOOCLQ-UHFFFAOYSA-N 0 0 431.468 2.930 3 0 IFAFRN CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NCCc2ccccn2)C(=O)N1Cc1ccccc1 ZINC000061923466 563149574 /nfs/dbraw/zinc/14/95/74/563149574.db2.gz BUBACVCJOJVMOV-HXUWFJFHSA-N 0 0 434.540 2.541 3 0 IFAFRN Cn1nc(C(C)(C)C)cc1C(=O)N1CCCC[C@@H]1c1cc(C(=O)N2CCOCC2)no1 ZINC000061927512 563150206 /nfs/dbraw/zinc/15/02/06/563150206.db2.gz PUEPRUULMINJND-MRXNPFEDSA-N 0 0 429.521 2.545 3 0 IFAFRN COC(=O)c1ccc(CNC(=O)Cn2cnc3c2ncnc3OCc2ccccc2)cc1 ZINC000061947305 563151489 /nfs/dbraw/zinc/15/14/89/563151489.db2.gz PBKPZWUDSBYCNV-UHFFFAOYSA-N 0 0 431.452 2.508 3 0 IFAFRN COc1c(C)nc(C)nc1C(=O)NCCN1CCN(c2cccc(Cl)c2Cl)CC1 ZINC000064527090 563154516 /nfs/dbraw/zinc/15/45/16/563154516.db2.gz CLZVMJZVHPVNNR-UHFFFAOYSA-N 0 0 438.359 2.961 1 0 IFAFRN O=C(CN1CCCC1)Nc1ccc(C(=O)c2ccc(NC(=O)CN3CCCC3)cc2)cc1 ZINC000066065963 563156982 /nfs/dbraw/zinc/15/69/82/563156982.db2.gz XTACCUFWMPDPED-UHFFFAOYSA-N 0 0 434.540 2.986 1 0 IFAFRN O=C1NCc2[nH]c3c(ccc4cnc(-c5cncc(OCCN6CCOCC6)c5)cc34)c21 ZINC000072112356 563163448 /nfs/dbraw/zinc/16/34/48/563163448.db2.gz BEYORXSIIKUPCA-UHFFFAOYSA-N 0 0 429.480 2.733 1 0 IFAFRN C[C@H]1CN(S(=O)(=O)NCCCCCNc2nc(-c3ccccn3)cs2)C[C@H](C)O1 ZINC000073140724 563168969 /nfs/dbraw/zinc/16/89/69/563168969.db2.gz NQYAYRLQJGLJPY-HOTGVXAUSA-N 0 0 439.607 2.731 1 0 IFAFRN CC1(C)CO[C@@H]1CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1 ZINC000073158786 563169254 /nfs/dbraw/zinc/16/92/54/563169254.db2.gz MNURMQZMJMYZFQ-ZIAGYGMSSA-N 0 0 442.887 2.952 1 0 IFAFRN O[C@@](Cc1cn(Cc2ccc(Cl)cc2)nn1)(Cn1cncn1)c1ccc(F)cc1F ZINC000084617295 563174507 /nfs/dbraw/zinc/17/45/07/563174507.db2.gz SBPXEIBUHONPIJ-FQEVSTJZSA-N 0 0 430.846 2.980 1 0 IFAFRN O=c1[nH]c(=O)n(COCc2ccccc2)c(Cc2ccccc2)c1I ZINC000084670055 563175136 /nfs/dbraw/zinc/17/51/36/563175136.db2.gz DZMYZUPNSMGTEY-UHFFFAOYSA-N 0 0 448.260 2.906 1 0 IFAFRN Cc1ccc(N2CCOCC2)cc1N1CCN(Cc2ccc(F)cc2Cl)C(=O)C1=O ZINC000095565596 563183332 /nfs/dbraw/zinc/18/33/32/563183332.db2.gz ZZLYBJFKZHPQNS-UHFFFAOYSA-N 0 0 431.895 3.000 1 0 IFAFRN COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3CN2CCOCC2)ccc1-n1cnc(C)c1 ZINC000095573951 563185293 /nfs/dbraw/zinc/18/52/93/563185293.db2.gz PXTKGOXMNWSPGV-HNLWVNFGSA-N 0 0 437.544 2.713 1 0 IFAFRN CC(C)(C)NC(=O)NCCN1CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1 ZINC000095591989 563190468 /nfs/dbraw/zinc/19/04/68/563190468.db2.gz WEMURJPABSANLY-UHFFFAOYSA-N 0 0 430.380 2.647 1 0 IFAFRN O=C(Cc1ccccn1)NCC[C@@H]1CC[C@H](NC(=O)Nc2ccc(Cl)cc2)[C@@H](CO)O1 ZINC000095602670 563193177 /nfs/dbraw/zinc/19/31/77/563193177.db2.gz JTIOTWTUDVMQPE-SLFFLAALSA-N 0 0 446.935 2.514 1 0 IFAFRN NC(=O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O ZINC000095872201 563194672 /nfs/dbraw/zinc/19/46/72/563194672.db2.gz IDZNAKPTABSFDP-NNMXDRDESA-N 0 0 445.519 2.700 1 0 IFAFRN CNc1cnc(-c2ccc(C3(c4noc(-c5cnn(C6COC6)c5)n4)CCC3)cn2)cn1 ZINC000096175585 563196239 /nfs/dbraw/zinc/19/62/39/563196239.db2.gz ZAHIMRAMKMLSAI-UHFFFAOYSA-N 0 0 430.472 2.868 1 0 IFAFRN COc1cc(-c2nc3sc4c(c3c(=O)n2C(=O)NO)CCCC4)cc(OC)c1OC ZINC000096928922 563198487 /nfs/dbraw/zinc/19/84/87/563198487.db2.gz FLRQQHXKMYOZHW-UHFFFAOYSA-N 0 0 431.470 2.977 1 0 IFAFRN COc1cc([C@@H]2c3c(cc4c(c3OC)OCO4)C[C@H]3COC(=O)[C@@H]32)cc(OC)c1OC ZINC000001541539 291345762 /nfs/dbraw/zinc/34/57/62/291345762.db2.gz SXYMZPDEDWTMMB-IRWQIABSSA-N 0 0 428.437 2.927 1 0 biogenic,in-vitro IFAFRN COc1ccc(-c2nc3cnc(N4CCN(C)CC4)nc3n(Cc3cccs3)c2=O)cc1 ZINC000004239053 132271200 /nfs/dbraw/zinc/27/12/00/132271200.db2.gz SNLMTJVYLGLPNX-UHFFFAOYSA-N 0 0 448.552 2.724 1 0 IFAFRN COc1cccc(Cn2c(=O)c(-c3ccccc3)nc3cnc(N4CCN(C)CC4)nc32)c1 ZINC000004238940 132271312 /nfs/dbraw/zinc/27/13/12/132271312.db2.gz PRDFGMJLAZWUGM-UHFFFAOYSA-N 0 0 442.523 2.662 1 0 IFAFRN CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)ccc1Cl ZINC000012603409 521971650 /nfs/dbraw/zinc/97/16/50/521971650.db2.gz JOLLQMKTBNRFLD-BFHYXJOUSA-N 0 0 428.938 2.898 1 0 IFAFRN COC(=O)c1ccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C[C@@H](C[C@@H]4c4ccccc4)[C@@H]3C2=O)cc1 ZINC000035354233 522091718 /nfs/dbraw/zinc/09/17/18/522091718.db2.gz WCRQSCXWTPREOC-GNDPMSABSA-N 0 0 432.476 2.837 1 0 IFAFRN C[C@H]1C[C@@]2(C[C@@](C)(C(=O)CSc3n[nH]c(-c4ccccc4Cl)n3)OC2=O)C(=O)O1 ZINC000016319862 556600168 /nfs/dbraw/zinc/60/01/68/556600168.db2.gz FTZRUURQZZDBSC-WQZPPZBRSA-N 0 0 435.889 2.814 1 0 IFAFRN CCOC(=O)[C@@H]1[C@@H](c2cc(OC)c(O)c(OC)c2)c2cc3c(cc2O[C@]1(C)O)OCO3 ZINC000001614055 562923124 /nfs/dbraw/zinc/92/31/24/562923124.db2.gz YSGQHASRQDLYFR-IPJJNNNSSA-N 0 0 432.425 2.550 1 0 IFAFRN COC(=O)CNC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1 ZINC000001861503 562925069 /nfs/dbraw/zinc/92/50/69/562925069.db2.gz VRINYHQOMCMGGP-UHFFFAOYSA-N 0 0 446.916 2.881 1 0 IFAFRN CCOc1c(Br)cc([C@H]2NS(=O)(=O)N=C3CCCCCN32)cc1OC ZINC000002660031 562929600 /nfs/dbraw/zinc/92/96/00/562929600.db2.gz OIEVXYJHIHYXKM-INIZCTEOSA-N 0 0 432.340 2.978 3 0 IFAFRN O=C1C[C@]2(C(=O)N1)c1ccccc1S(=O)(=O)N2Cc1ccc(Br)cc1F ZINC000003781537 562937824 /nfs/dbraw/zinc/93/78/24/562937824.db2.gz WBVUGCWQLGRRSY-QGZVFWFLSA-N 0 0 439.262 2.875 1 0 IFAFRN CCCc1nc(C)n(CCO)c(=O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000003803193 562938281 /nfs/dbraw/zinc/93/82/81/562938281.db2.gz ZRQUKQLJQGJURN-UHFFFAOYSA-N 0 0 430.512 2.934 1 0 IFAFRN Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=O)C[C@H]2O ZINC000003809078 562938420 /nfs/dbraw/zinc/93/84/20/562938420.db2.gz WNDWLZHSOQLSBP-LJQANCHMSA-N 0 0 427.468 2.911 1 0 IFAFRN COCCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCCC1)c1ccco1 ZINC000004411406 562943291 /nfs/dbraw/zinc/94/32/91/562943291.db2.gz IIMGCPITPNFTHB-HXUWFJFHSA-N 0 0 447.557 2.736 3 0 IFAFRN COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)C[C@@H]([NH3+])C(=O)[O-] ZINC000005824190 562944919 /nfs/dbraw/zinc/94/49/19/562944919.db2.gz GZOWBRSJOMESIG-IYKSTZQJSA-N 0 0 431.441 2.599 1 0 IFAFRN CCOC(=O)N1CCC(NC(=O)[C@H]2CCCN(C(=O)c3cc4sccc4n3C)C2)CC1 ZINC000006577218 562947488 /nfs/dbraw/zinc/94/74/88/562947488.db2.gz KFWUMUYBEZOXTE-HNNXBMFYSA-N 0 0 446.573 2.829 3 0 IFAFRN COc1ccccc1CNC(=O)[C@H]1CCCN1S(=O)(=O)c1cccc2cccnc21 ZINC000006577509 562947667 /nfs/dbraw/zinc/94/76/67/562947667.db2.gz SJDJIADQWDSXPC-GOSISDBHSA-N 0 0 425.510 2.713 3 0 IFAFRN COc1ccccc1CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc3cccnc32)C1 ZINC000006577543 562947686 /nfs/dbraw/zinc/94/76/86/562947686.db2.gz CRRGYIAOFWLBPC-LJQANCHMSA-N 0 0 439.537 2.961 3 0 IFAFRN C[C@@H]1CCCC[C@@H]1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1 ZINC000006578128 562948068 /nfs/dbraw/zinc/94/80/68/562948068.db2.gz WBWFMJXQPFMJCY-BEFAXECRSA-N 0 0 433.574 2.667 3 0 IFAFRN CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5(C)[C@H]4[C@H](O)C[C@@]3(C)[C@@]2(C(=O)CO)O1 ZINC000008034860 562949008 /nfs/dbraw/zinc/94/90/08/562949008.db2.gz VOVIALXJUBGFJZ-FVXRFPEOSA-N 0 0 430.541 2.717 1 0 IFAFRN Cc1cc(C)c2cc(CN(CCO)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c2c1 ZINC000008582668 562949680 /nfs/dbraw/zinc/94/96/80/562949680.db2.gz BMJJMHCJRQWGDQ-UHFFFAOYSA-N 0 0 436.491 2.726 3 0 IFAFRN CN1c2ccc(S(=O)(=O)N3CCC[C@@H]3C(=O)Nc3ccc(F)cc3)cc2C(C)(C)C1=O ZINC000008589327 562951122 /nfs/dbraw/zinc/95/11/22/562951122.db2.gz KNGSKLJGLIVAFM-LJQANCHMSA-N 0 0 445.516 2.872 1 0 IFAFRN C=C1C(N2CCC(C(=O)NCc3ccco3)CC2)=NS(=O)(=O)C1c1ccc(OC)cc1 ZINC000008603383 562956024 /nfs/dbraw/zinc/95/60/24/562956024.db2.gz MTGZXGQYLMPAHK-UHFFFAOYSA-N 0 0 443.525 2.790 1 0 IFAFRN CCCNC(=O)c1cnc2ccc(S(=O)(=O)N(C)c3ccc(OCC)cc3)cc2c1O ZINC000008606987 562957167 /nfs/dbraw/zinc/95/71/67/562957167.db2.gz LTEKYZOLYJOVKG-UHFFFAOYSA-N 0 0 443.525 2.892 3 0 IFAFRN CCc1nnc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(OC)cc2)s1 ZINC000008829354 562964643 /nfs/dbraw/zinc/96/46/43/562964643.db2.gz SNMDECQQGXWLIV-UHFFFAOYSA-N 0 0 427.515 2.969 3 0 IFAFRN O=C(C[C@H]1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1)NCCc1ccncc1 ZINC000011817566 562979396 /nfs/dbraw/zinc/97/93/96/562979396.db2.gz LQQLMWMWYVSGLT-DEOSSOPVSA-N 0 0 444.535 2.923 3 0 IFAFRN COc1ccc(CN2CCC[C@@H](n3cc(C(=O)N4CCCCC4)nn3)C2)c(OC)c1OC ZINC000012026950 562980419 /nfs/dbraw/zinc/98/04/19/562980419.db2.gz KTWUNKLGMIDPBK-GOSISDBHSA-N 0 0 443.548 2.767 1 0 IFAFRN NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)NCc4ccccc4)cc32)cn1 ZINC000012502694 562982570 /nfs/dbraw/zinc/98/25/70/562982570.db2.gz KCCUBLLGAMGDJL-HXUWFJFHSA-N 0 0 446.511 2.882 1 0 in-vivo IFAFRN C/C=C\C=C/C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)/C=C/CC)C3)c1 ZINC000013478981 562989208 /nfs/dbraw/zinc/98/92/08/562989208.db2.gz MFZRVIZLFDIOQP-OGTWJFAPSA-N 0 0 436.512 2.673 3 0 IFAFRN CC[C@H](NC(=O)[C@@H]([NH2+]C)C(C)(C)c1ccccc1)C(=O)N(C)[C@H](/C=C(\C)C(=O)[O-])C(C)C ZINC000013583062 562994876 /nfs/dbraw/zinc/99/48/76/562994876.db2.gz BWXDEEIHPCVSJZ-RYZAMWJRSA-N 0 0 445.604 2.961 1 0 IFAFRN CCc1c(C(=O)C(N)=O)c2c(c3c(cc2OCC(=O)OC)CCC3)n1Cc1ccccc1 ZINC000013608895 562997579 /nfs/dbraw/zinc/99/75/79/562997579.db2.gz LBZKCAJYHMFIHZ-UHFFFAOYSA-N 0 0 434.492 2.961 1 0 IFAFRN CC(C)c1cn(C[C@H]2CN(c3ccc(C4=CCS(=O)(=O)CC4)c(F)c3)C(=O)O2)nn1 ZINC000013607972 562997632 /nfs/dbraw/zinc/99/76/32/562997632.db2.gz IAAMYGAUILRLIF-INIZCTEOSA-N 0 0 434.493 2.768 1 0 IFAFRN CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ncccc4C)cc3)cc2n(C)c1=O ZINC000013678936 563000716 /nfs/dbraw/zinc/00/07/16/563000716.db2.gz PESYZRPTBVLILA-UHFFFAOYSA-N 0 0 447.495 2.826 1 0 IFAFRN CCCn1c2cc(-c3ccc(OCC(=O)OCC)cc3OC)[nH]c2c(=O)n(CCC)c1=O ZINC000013679029 563000778 /nfs/dbraw/zinc/00/07/78/563000778.db2.gz FOGVEGOCFNSSHQ-UHFFFAOYSA-N 0 0 443.500 2.929 1 0 IFAFRN NC(=[NH2+])c1ccc(NC(=O)CCC(=O)N[C@@H](CC(=O)[O-])c2cnc3ccccc3c2)cc1 ZINC000013741906 563003312 /nfs/dbraw/zinc/00/33/12/563003312.db2.gz KDXUYDLPEDTZOU-IBGZPJMESA-N 0 0 433.468 2.570 1 0 IFAFRN COc1ccccc1N1CCN(Cc2ccc(CN(C)S(=O)(=O)C(C)C)n2C)CC1 ZINC000013743842 563003685 /nfs/dbraw/zinc/00/36/85/563003685.db2.gz NQRLHKAPPFBDJH-UHFFFAOYSA-N 0 0 434.606 2.526 1 0 IFAFRN CC(C)C[C@@H](NC(=O)c1ccc(C(N)=[NH2+])cc1)C(C)(C)C(=O)N1CCC(CC(=O)[O-])CC1 ZINC000013779863 563006249 /nfs/dbraw/zinc/00/62/49/563006249.db2.gz YIJHNENQTDBNGG-LJQANCHMSA-N 0 0 444.576 2.855 1 0 IFAFRN COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc(C(N)=O)cc32)cc1Cl ZINC000013834387 563011973 /nfs/dbraw/zinc/01/19/73/563011973.db2.gz NBVONBMPTXCWJE-UHFFFAOYSA-N 0 0 441.919 2.964 1 0 IFAFRN COc1cc(CNc2nc(N3CCC[C@@H]3CO)nc3c2ncn3C(C)C)cc(OC)c1 ZINC000013834647 563012093 /nfs/dbraw/zinc/01/20/93/563012093.db2.gz LOZDSCZKJJCSPQ-MRXNPFEDSA-N 0 0 426.521 2.998 1 0 IFAFRN CC(=O)N1CCc2cc(S(=O)(=O)N[C@H](C(=O)N[C@H](C)c3ccccc3)C(C)C)ccc21 ZINC000015890121 563018265 /nfs/dbraw/zinc/01/82/65/563018265.db2.gz WSBKTZHSUAZLNL-ZHRRBRCNSA-N 0 0 443.569 2.776 3 0 IFAFRN COc1cc2nc(N3CCC(C(=O)NCCc4ccccc4)CC3)nc(N)c2cc1OC ZINC000025965462 563027700 /nfs/dbraw/zinc/02/77/00/563027700.db2.gz QHHWBJSWWBHSAV-UHFFFAOYSA-N 0 0 435.528 2.805 1 0 IFAFRN COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(F)cc4)CC3)nc(N)c2cc1OC ZINC000025963940 563027709 /nfs/dbraw/zinc/02/77/09/563027709.db2.gz DOCNVAAXJTVMNS-VMPITWQZSA-N 0 0 437.475 2.730 1 0 IFAFRN CCCCN1Cc2ccc(C(=O)N(C)CCC3CC[NH2+]CC3)cc2C[C@@H](CC(=O)[O-])C1=O ZINC000026499611 563032679 /nfs/dbraw/zinc/03/26/79/563032679.db2.gz AQDWTTAFCBSSHY-QFIPXVFZSA-N 0 0 443.588 2.924 1 0 IFAFRN COc1c(N2C[C@H](C[NH3+])[C@H](C(F)(F)F)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000026717664 563035510 /nfs/dbraw/zinc/03/55/10/563035510.db2.gz FNLVMYDBCGAHSS-TVQRCGJNSA-N 0 0 443.397 2.756 1 0 IFAFRN COc1c(N2CC[C@@](C[NH3+])(C(F)(F)F)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000026718795 563035556 /nfs/dbraw/zinc/03/55/56/563035556.db2.gz HAZDZMRUYXIOPZ-IBGZPJMESA-N 0 0 443.397 2.900 1 0 IFAFRN COc1cc(OC[C@H](O)CN2CCN(c3ccccc3SC)CC2)cc(OC)c1OC ZINC000026748734 563036503 /nfs/dbraw/zinc/03/65/03/563036503.db2.gz JLENDPAKESTKQS-QGZVFWFLSA-N 0 0 448.585 2.996 1 0 IFAFRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@@H]1c2ccccc2C[C@H]1O ZINC000026935947 563037931 /nfs/dbraw/zinc/03/79/31/563037931.db2.gz KUSKLLYLEMXVPL-NNXSRULWSA-N 0 0 440.540 2.648 1 0 IFAFRN CC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)N(CC)CC ZINC000027090740 563039288 /nfs/dbraw/zinc/03/92/88/563039288.db2.gz HFYOGNGOLJYRDM-RTBURBONSA-N 0 0 433.549 2.660 1 0 IFAFRN CCOC(=O)/C(=C\c1ccccc1)CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1 ZINC000027422431 563042148 /nfs/dbraw/zinc/04/21/48/563042148.db2.gz GJHIDWXDUNALPL-BWYODUSASA-N 0 0 448.519 2.598 1 0 IFAFRN COc1cc([C@H]2OC(c3ccc(N(C)C)cc3)=NN2C(=O)CN(C)C)cc(OC)c1OC ZINC000027442943 563042455 /nfs/dbraw/zinc/04/24/55/563042455.db2.gz DYUCLKAUJCZVRG-HSZRJFAPSA-N 0 0 442.516 2.559 1 0 IFAFRN COc1cc([C@H]2CN=C(c3ccc4c(ccn4S(C)(=O)=O)c3)O2)cc(OC)c1OC ZINC000027524121 563043002 /nfs/dbraw/zinc/04/30/02/563043002.db2.gz GURGLVGHUACRCX-LJQANCHMSA-N 0 0 430.482 2.993 1 0 IFAFRN Cc1oc(-c2ccccc2)nc1CCN1[C@@]2(CC(=O)NC2=O)c2ccccc2S1(=O)=O ZINC000027524077 563042996 /nfs/dbraw/zinc/04/29/96/563042996.db2.gz WVDZEIYQUZYZPK-QFIPXVFZSA-N 0 0 437.477 2.979 1 0 IFAFRN CCOC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(OC(C)=O)c(OC(C)=O)c1 ZINC000027631494 563044821 /nfs/dbraw/zinc/04/48/21/563044821.db2.gz GVQFYJHBWAYWBW-UHFFFAOYSA-N 0 0 445.424 2.983 1 0 IFAFRN COc1cccc(NC(=O)N[C@H]2CCc3ccccc3N(CC(=O)N3CCCC3)C2=O)c1 ZINC000028005454 563049403 /nfs/dbraw/zinc/04/94/03/563049403.db2.gz VUTUOYUMVJTZAP-FQEVSTJZSA-N 0 0 436.512 2.787 1 0 IFAFRN CN(C=S)C[C@H]1CN(c2ccc(N3CCN(c4ccccn4)CC3)c(F)c2)C(=O)O1 ZINC000028364072 563053610 /nfs/dbraw/zinc/05/36/10/563053610.db2.gz YEIJZDJVBSLLGE-KRWDZBQOSA-N 0 0 429.521 2.762 1 0 IFAFRN CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1 ZINC000028525226 563056670 /nfs/dbraw/zinc/05/66/70/563056670.db2.gz TXPIMXFQZMHCGJ-IBGZPJMESA-N 0 0 430.480 2.511 1 0 IFAFRN OCCNc1nc(Nc2ccccc2)c2nc(NCCO)nc(Nc3ccccc3)c2n1 ZINC000028710679 563062612 /nfs/dbraw/zinc/06/26/12/563062612.db2.gz OCKQMJRRFPALBR-UHFFFAOYSA-N 0 0 432.488 2.715 1 0 IFAFRN O=C([O-])CCC(=O)N1CCC2(CCC(C(=O)N3CCC(C4CC[NH2+]CC4)CC3)CC2)CC1 ZINC000028756068 563063431 /nfs/dbraw/zinc/06/34/31/563063431.db2.gz CHDAWJSUWXVORD-UHFFFAOYSA-N 0 0 447.620 2.888 1 0 IFAFRN Cc1cc2c(cc1Cl)N(C(=O)CN1CCN(C)CC1)c1ccccc1N(C)S2(=O)=O ZINC000028766878 563064163 /nfs/dbraw/zinc/06/41/63/563064163.db2.gz VWVNTUVHNMRIKZ-UHFFFAOYSA-N 0 0 448.976 2.699 1 0 IFAFRN COc1ccc(C(=O)N[C@@H]2CCC[C@@H]2NC(=O)c2ccc(-n3ccccc3=O)cc2)cc1 ZINC000028822855 563065810 /nfs/dbraw/zinc/06/58/10/563065810.db2.gz JKUJBLQHBLGTSY-FCHUYYIVSA-N 0 0 431.492 2.927 1 0 IFAFRN CC(C)[C@H](O)NC(=O)C1(C(=O)N[C@H]2c3ccccc3-c3ccccc3N(C)C2=O)CCC1 ZINC000028822955 563065871 /nfs/dbraw/zinc/06/58/71/563065871.db2.gz AZBQJEQJQPTVRH-SFTDATJTSA-N 0 0 435.524 2.748 1 0 IFAFRN Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2ccnn2C)cc1 ZINC000028890911 563068364 /nfs/dbraw/zinc/06/83/64/563068364.db2.gz QCMHJYAOXMNKIV-UHFFFAOYSA-N 0 0 432.933 2.894 1 0 IFAFRN COc1ccc(Cl)cc1C[C@H]1CNC(=O)CN(C(=O)N(C)Cc2ccccc2)C1=O ZINC000028894893 563068723 /nfs/dbraw/zinc/06/87/23/563068723.db2.gz FDOGVSPRPKTQRK-KRWDZBQOSA-N 0 0 429.904 2.718 1 0 IFAFRN Cc1cnn(CCNc2cc[nH]c(=O)c2-c2nc3cc(N4CCOCC4)cc(C)c3[nH]2)c1 ZINC000029040933 563072116 /nfs/dbraw/zinc/07/21/16/563072116.db2.gz KPOGZXKEKLWFOS-UHFFFAOYSA-N 0 0 433.516 2.680 1 0 IFAFRN CCS(=O)(=O)c1cc(NCc2ccccc2)nc(-c2ccc(S(C)(=O)=O)cc2)n1 ZINC000029132659 563075751 /nfs/dbraw/zinc/07/57/51/563075751.db2.gz GLEHZQNFOBIZSP-UHFFFAOYSA-N 0 0 431.539 2.953 1 0 IFAFRN COc1cc(N)c(Br)cc1C(=O)NC[C@@H]1CN(Cc2ccccc2)CCO1 ZINC000029213031 563076633 /nfs/dbraw/zinc/07/66/33/563076633.db2.gz PJQUWSVFXOLCMD-OAHLLOKOSA-N 0 0 434.334 2.671 1 0 IFAFRN CC(C)(C)OC(=O)N[C@@](C)(Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O ZINC000029394568 563079093 /nfs/dbraw/zinc/07/90/93/563079093.db2.gz YWNMWDMPRXDQSP-DVECYGJZSA-N 0 0 425.529 2.725 1 0 IFAFRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@](C)(Cc1ccccc1)C(N)=O ZINC000029393530 563079100 /nfs/dbraw/zinc/07/91/00/563079100.db2.gz SAUWLAWCAKJKAX-NTKDMRAZSA-N 0 0 425.529 2.725 1 0 IFAFRN CC(C)(C)OC(=O)N[C@](C)(Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000029405303 563079537 /nfs/dbraw/zinc/07/95/37/563079537.db2.gz YWNMWDMPRXDQSP-YADARESESA-N 0 0 425.529 2.725 1 0 IFAFRN O=C(NCCN1CCOCC1)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)CS2 ZINC000033363596 563084421 /nfs/dbraw/zinc/08/44/21/563084421.db2.gz GXDXWJCPGYSRHI-UHFFFAOYSA-N 0 0 429.517 2.527 3 0 IFAFRN CCC(=O)OC[C@H]1O[C@@H](n2c(Cl)c(C=O)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O ZINC000033505301 563084593 /nfs/dbraw/zinc/08/45/93/563084593.db2.gz VNTXNMQMZZLXIF-DNNBLBMLSA-N 0 0 436.675 2.986 1 0 IFAFRN C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c1nccc2-c1ncco1 ZINC000033820013 563084669 /nfs/dbraw/zinc/08/46/69/563084669.db2.gz ZWHQVDHDJSPINY-OAHLLOKOSA-N 0 0 443.463 2.774 1 0 IFAFRN COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCOC[C@@H]1C(N)=O ZINC000034800044 563087186 /nfs/dbraw/zinc/08/71/86/563087186.db2.gz MRMPJCJPMMLVBE-QGZVFWFLSA-N 0 0 445.882 2.861 1 0 IFAFRN O=C(NCC1CC1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1 ZINC000034873915 563088348 /nfs/dbraw/zinc/08/83/48/563088348.db2.gz URPZPSJDBIORSO-UHFFFAOYSA-N 0 0 433.434 2.598 1 0 IFAFRN O=C(C[C@@H]1CCCCCN1c1ccnc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2 ZINC000035273918 563089752 /nfs/dbraw/zinc/08/97/52/563089752.db2.gz AVNPCOQLNCMCEC-SFHVURJKSA-N 0 0 434.500 2.847 1 0 IFAFRN CC1(C)[C@@H]2C[C@]34CCCN3C(=O)[C@@]2(C[C@]12c1ccc3c(c1NC2=O)C=CC(C)(C)O3)NC4=O ZINC000035331378 563089906 /nfs/dbraw/zinc/08/99/06/563089906.db2.gz RNWRZMCJFWSZOX-OFVWMMNVSA-N 0 0 447.535 2.740 1 0 IFAFRN CCCn1c2[nH]c(-c3cnn(Cc4cccc(F)c4F)c3)nc2c(=O)n(CCC)c1=O ZINC000035901967 563090235 /nfs/dbraw/zinc/09/02/35/563090235.db2.gz RUSPRVYNWRZSRU-UHFFFAOYSA-N 0 0 428.443 2.896 1 0 IFAFRN Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4cnccn4)nc4ccccc43)CC2)cc1 ZINC000036382622 563094042 /nfs/dbraw/zinc/09/40/42/563094042.db2.gz RAGNNWZNUCWTJX-UHFFFAOYSA-N 0 0 446.536 2.906 1 0 IFAFRN O=C(Nc1ccc2c(c1)OCO2)[C@@H]1CCCN1S(=O)(=O)c1cccc2cccnc21 ZINC000036387270 563094636 /nfs/dbraw/zinc/09/46/36/563094636.db2.gz GEMVZIIBEIIJBN-INIZCTEOSA-N 0 0 425.466 2.755 3 0 IFAFRN CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1Cc1ccccc1 ZINC000036518651 563095730 /nfs/dbraw/zinc/09/57/30/563095730.db2.gz HSIRJJUCSDDUHB-UHFFFAOYSA-N 0 0 436.487 2.769 1 0 IFAFRN CC(=O)O[C@H]1C=C2C(=O)OC[C@@]2(O)[C@@]2(C)[C@H]1[C@@]1(C)CCCC(C)(C)[C@@H]1C[C@@H]2OC(C)=O ZINC000039013329 563098680 /nfs/dbraw/zinc/09/86/80/563098680.db2.gz ZYXRRCVRWAEDDD-VAXCZNHBSA-N 0 0 434.529 2.937 1 0 IFAFRN COc1cccc(Nc2cc(N3CCC[C@H]3C(=O)NCCc3ccc(O)cc3)nc(N)n2)c1 ZINC000039267661 563099093 /nfs/dbraw/zinc/09/90/93/563099093.db2.gz MQQUSWICOAEEKW-FQEVSTJZSA-N 0 0 448.527 2.844 1 0 IFAFRN CC1(C)C[C@@]2(CN(Cc3ccc(NS(C)(=O)=O)cc3)C(=O)CO2)c2ccccc2O1 ZINC000040391744 563099879 /nfs/dbraw/zinc/09/98/79/563099879.db2.gz KPARAMDBOSMEEA-JOCHJYFZSA-N 0 0 430.526 2.874 1 0 IFAFRN CCCCOc1ccc2cc(S(=O)(=O)N[C@H](CCC(=O)OC)C(=O)OC)ccc2c1 ZINC000040392799 563100009 /nfs/dbraw/zinc/10/00/09/563100009.db2.gz FEASDEVTLHZXIE-LJQANCHMSA-N 0 0 437.514 2.792 1 0 IFAFRN COc1cc2[nH]cc(C(=O)c3cc(OC)c(OC)c(OC)c3)c2cc1OS(C)(=O)=O ZINC000040403579 563101056 /nfs/dbraw/zinc/10/10/56/563101056.db2.gz UIQORRJNRQLKGF-UHFFFAOYSA-N 0 0 435.454 2.772 1 0 IFAFRN CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CCC(C)C ZINC000040874288 563109273 /nfs/dbraw/zinc/10/92/73/563109273.db2.gz DKWURVMIQCMWSA-FYQPLNBISA-N 0 0 427.630 2.762 1 0 IFAFRN CCc1ccc(CN2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000040556639 563104599 /nfs/dbraw/zinc/10/45/99/563104599.db2.gz CWBNDQGLXXRJPB-XMMPIXPASA-N 0 0 441.526 2.824 1 0 IFAFRN CCOC(=O)c1nn(-c2ccc(I)cc2)c(=O)c2c(N)scc21 ZINC000040834547 563107189 /nfs/dbraw/zinc/10/71/89/563107189.db2.gz QHJVWGMKHIFEDX-UHFFFAOYSA-N 0 0 441.250 2.811 1 0 IFAFRN CCC[C@H](O)Cn1ncc(C(=O)OCC)c1NC(=O)N1CCN(Cc2ccccc2)CC1 ZINC000040878318 563109586 /nfs/dbraw/zinc/10/95/86/563109586.db2.gz SENYTGIDEPDYTK-IBGZPJMESA-N 0 0 443.548 2.571 1 0 IFAFRN COc1cc2c(cc1OC)[C@@H](c1ccc(Br)cc1)N(S(N)(=O)=O)CC2 ZINC000040880824 563109806 /nfs/dbraw/zinc/10/98/06/563109806.db2.gz QIEGIEMPXQIDCB-QGZVFWFLSA-N 0 0 427.320 2.617 1 0 IFAFRN OC[C@H]1O[C@@H](n2ccc3c2ncnc3SCc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H]1O ZINC000040934108 563112276 /nfs/dbraw/zinc/11/22/76/563112276.db2.gz NVNAWNZGRGJAAA-ATNYBXOESA-N 0 0 442.324 2.642 1 0 IFAFRN CC(=O)Oc1ccccc1C(=O)OCOC(=O)c1ccccc1OCCCO[N+](=O)[O-] ZINC000043012128 563116551 /nfs/dbraw/zinc/11/65/51/563116551.db2.gz BXKBSNDAWFAFMI-UHFFFAOYSA-N 0 0 433.369 2.560 1 0 IFAFRN CCCc1ccc(-c2nc(-c3cc(C)c(OC[C@H](O)CNC(=O)CO)c(C)c3)no2)s1 ZINC000043194063 563119249 /nfs/dbraw/zinc/11/92/49/563119249.db2.gz QFHYCYXRORRSRK-MRXNPFEDSA-N 0 0 445.541 2.883 1 0 IFAFRN C[C@@]1(C(=O)Nc2cnccn2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1 ZINC000045300508 563129102 /nfs/dbraw/zinc/12/91/02/563129102.db2.gz YSRFTZRNFJRVPH-QFIPXVFZSA-N 0 0 444.503 2.861 1 0 IFAFRN Cn1cc(C(=O)OC[C@H]2CNc3cn(CCc4ccccc4)nc3C(=O)N2)c2ccccc21 ZINC000045315757 563129874 /nfs/dbraw/zinc/12/98/74/563129874.db2.gz QFKXCBWWQQIGKD-GOSISDBHSA-N 0 0 443.507 2.998 1 0 IFAFRN Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NC[C@H](O)c3ccncc3)nn2)CC1 ZINC000045335844 563131418 /nfs/dbraw/zinc/13/14/18/563131418.db2.gz DLPFHBFBUBWLBM-QFIPXVFZSA-N 0 0 445.523 2.743 1 0 IFAFRN COc1c(N2CC[C@@H](C3([NH3+])CCC3)C2)c(F)cc2c(=O)c(C(=O)[O-])cn([C@@H]3C[C@@H]3F)c21 ZINC000045358785 563132889 /nfs/dbraw/zinc/13/28/89/563132889.db2.gz JPWSYLDCKLDHIC-DIOULYMOSA-N 0 0 433.455 2.838 1 0 IFAFRN CCCc1nc(-c2ccc(F)cc2)oc1C(=O)NCCN1CCN(c2ncccn2)CC1 ZINC000045367793 563133144 /nfs/dbraw/zinc/13/31/44/563133144.db2.gz VBLZZEZAMDMOAN-UHFFFAOYSA-N 0 0 438.507 2.775 1 0 IFAFRN CS(=O)(=O)Nc1ccc(OCC(=O)NCCNc2ccc(Cl)c(Cl)c2)cc1 ZINC000045391758 563134096 /nfs/dbraw/zinc/13/40/96/563134096.db2.gz RASKYMQICXHQMH-UHFFFAOYSA-N 0 0 432.329 2.972 1 0 IFAFRN CNC(=O)Cn1c2ccccc2n(C2CCN(Cc3ccc4ccccc4n3)CC2)c1=O ZINC000049033835 563136039 /nfs/dbraw/zinc/13/60/39/563136039.db2.gz KATQCYLUQBDXID-UHFFFAOYSA-N 0 0 429.524 2.934 1 0 IFAFRN CCCC[C@H](CN(O)C=O)C(=O)N1CC=C[C@H]1C(=O)Nc1cccc(Br)c1 ZINC000049035531 563136314 /nfs/dbraw/zinc/13/63/14/563136314.db2.gz SPHLCPSCFAGQKF-PBHICJAKSA-N 0 0 438.322 2.809 1 0 IFAFRN O=C(COc1cccc(F)c1C(=O)N1CCCCCC1)N[C@H](CO)Cc1ccccc1 ZINC000049067519 563137335 /nfs/dbraw/zinc/13/73/35/563137335.db2.gz KYUGBXNBDWAJRL-IBGZPJMESA-N 0 0 428.504 2.941 1 0 IFAFRN O=C(NCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)[C@@H]1COC(c2ccccc2)=N1 ZINC000049068343 563137617 /nfs/dbraw/zinc/13/76/17/563137617.db2.gz RWGWFVGUGLMQMY-SFHVURJKSA-N 0 0 429.402 2.807 1 0 IFAFRN CN1C(=O)NC(=O)[C@@]12Cc1cc3ccc(CN4C(=O)CCc5ccccc54)nc3cc1C2 ZINC000049112691 563138416 /nfs/dbraw/zinc/13/84/16/563138416.db2.gz YXAAGFHRLUCKJU-VWLOTQADSA-N 0 0 426.476 2.733 1 0 IFAFRN O=C(c1cc[n+]([O-])cc1)N1CCC[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 ZINC000055225145 563142409 /nfs/dbraw/zinc/14/24/09/563142409.db2.gz SVJIEKNSMHDHCS-FQEVSTJZSA-N 0 0 434.462 2.766 3 0 IFAFRN CS(=O)(=O)c1ccc(S(=O)(=O)NC[C@H](c2ccccc2)N2CCCCCC2)cc1 ZINC000058487801 563143580 /nfs/dbraw/zinc/14/35/80/563143580.db2.gz NEXATCSBJBFXDV-OAQYLSRUSA-N 0 0 436.599 2.986 1 0 IFAFRN COc1cc(C=C2NC(=N)N([C@H](CCO)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1 ZINC000058576253 563144841 /nfs/dbraw/zinc/14/48/41/563144841.db2.gz LZULQSAJDCFRRV-DEWISIQVSA-N 0 0 449.486 2.950 1 0 IFAFRN COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(Oc4ccncc4)cc3)NC(=O)NC1=O)C2 ZINC000058592423 563145595 /nfs/dbraw/zinc/14/55/95/563145595.db2.gz LBNRJKNNQUPQBH-DEOSSOPVSA-N 0 0 444.447 2.573 1 0 IFAFRN CC(C)OC(=O)N1CCC(COc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)CC1 ZINC000059068231 563146182 /nfs/dbraw/zinc/14/61/82/563146182.db2.gz POCVWVURFWNCKU-UHFFFAOYSA-N 0 0 448.541 2.877 1 0 IFAFRN COc1ccccc1Cn1c(C)c(C(=O)NCc2ccc3c(c2)OCCO3)sc1=O ZINC000061902384 563147796 /nfs/dbraw/zinc/14/77/96/563147796.db2.gz SOHWQWYALWIRHH-UHFFFAOYSA-N 0 0 426.494 2.976 3 0 IFAFRN CC(=O)OC[C@@H]1CN(Cc2ccccc2)C[C@H](n2cnc3c2ncnc3NC2CCC2)O1 ZINC000061929829 563150515 /nfs/dbraw/zinc/15/05/15/563150515.db2.gz ZOCRGATXFHOLND-VQTJNVASSA-N 0 0 436.516 2.753 3 0 IFAFRN O=C(C[C@H]1C/C=C\CCCC(=O)OC[C@H]2CCCN2C1=O)N(CCO)Cc1ccccc1 ZINC000061948438 563151662 /nfs/dbraw/zinc/15/16/62/563151662.db2.gz HPBDTHQQVNSAAJ-AWBKTLQXSA-N 0 0 442.556 2.678 3 0 IFAFRN CN(Cc1ccccc1)C(=O)c1nc[nH]c1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1 ZINC000061949659 563151830 /nfs/dbraw/zinc/15/18/30/563151830.db2.gz XJYZYQJRTZEFCX-UHFFFAOYSA-N 0 0 441.532 2.811 3 0 IFAFRN Fc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCN(C[C@@H]3CCCO3)CC2)cc1 ZINC000062225010 563152199 /nfs/dbraw/zinc/15/21/99/563152199.db2.gz KMTSJTZWICQBLS-XZOQPEGZSA-N 0 0 436.535 2.747 1 0 IFAFRN CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H](CC(=O)NCCc1c(C)[nH]c2ccccc21)C(C)C ZINC000064361637 563152620 /nfs/dbraw/zinc/15/26/20/563152620.db2.gz QBWGJPGORQZSRX-VAXXYWNWSA-N 0 0 443.544 2.592 1 0 IFAFRN O=C(NCCCSc1nnnn1-c1ccccc1)NC(=O)NCCCc1ccccc1 ZINC000064540521 563155342 /nfs/dbraw/zinc/15/53/42/563155342.db2.gz OOIBYINKUKPYAY-UHFFFAOYSA-N 0 0 439.545 2.786 1 0 IFAFRN CC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3cnc(-c4ccoc4)nc3)c2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000064560067 563156230 /nfs/dbraw/zinc/15/62/30/563156230.db2.gz UFDKYHZYVLFOIC-ADAARDCZSA-N 0 0 430.888 2.913 1 0 IFAFRN O=C1Cc2cc(S(=O)(=O)N3CCN(c4ccc(C(F)(F)F)cc4)CC3)ccc2N1 ZINC000064622524 563156537 /nfs/dbraw/zinc/15/65/37/563156537.db2.gz HVQJGSYCTPJCRE-UHFFFAOYSA-N 0 0 425.432 2.711 1 0 IFAFRN Cc1ccc(N2C(=O)C(Cl)=C(N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1 ZINC000064715083 563156691 /nfs/dbraw/zinc/15/66/91/563156691.db2.gz JBWZZCPXNIRDAJ-UHFFFAOYSA-N 0 0 439.899 2.865 1 0 IFAFRN Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N3CCOCC3)c2Cl)n[nH]1 ZINC000066100329 563158218 /nfs/dbraw/zinc/15/82/18/563158218.db2.gz WTMZMIXYYDZHKB-NSHDSACASA-N 0 0 433.879 2.844 1 0 IFAFRN Cn1ccc(NC(=O)[C@H](CC2CCCC2)n2ccc(S(=O)(=O)C3CCC3)cc2=O)n1 ZINC000071280815 563161429 /nfs/dbraw/zinc/16/14/29/563161429.db2.gz UWSICVKBJUIDIU-SFHVURJKSA-N 0 0 432.546 2.668 1 0 IFAFRN CC(=O)O[C@@H](CN1Cc2cc3ccccc3nc2C1=O)CN1CCN(c2ccccc2)CC1 ZINC000071296008 563161706 /nfs/dbraw/zinc/16/17/06/563161706.db2.gz SNBWWBPCYGJTTN-HSZRJFAPSA-N 0 0 444.535 2.945 1 0 IFAFRN CCSc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1 ZINC000072118182 563163768 /nfs/dbraw/zinc/16/37/68/563163768.db2.gz KKDNAOYRUUWZDB-LHKMKVQPSA-N 0 0 430.975 2.619 1 0 IFAFRN O=C(NCCN1CCOCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 ZINC000072180869 563167062 /nfs/dbraw/zinc/16/70/62/563167062.db2.gz JXTHWYAJDHDFKC-UHFFFAOYSA-N 0 0 436.516 2.506 1 0 IFAFRN COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)CC4CC4)c3F)cc12 ZINC000072182195 563167398 /nfs/dbraw/zinc/16/73/98/563167398.db2.gz RZQMYYLKHROHCG-UHFFFAOYSA-N 0 0 437.428 2.649 1 0 IFAFRN COc1[nH]nc2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)CC(C)C)c3F)cc21 ZINC000072182347 563167412 /nfs/dbraw/zinc/16/74/12/563167412.db2.gz NHTJBMHRXBEROC-UHFFFAOYSA-N 0 0 439.444 2.895 1 0 IFAFRN COc1cccc(S(=O)(=O)N2CCO[C@]23CCN(C(=O)Nc2ccccc2)C[C@@H]3F)c1 ZINC000073138659 563168793 /nfs/dbraw/zinc/16/87/93/563168793.db2.gz FIUPMMAMNDLSNH-FPOVZHCZSA-N 0 0 449.504 2.688 1 0 IFAFRN CC(=O)COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)cc1 ZINC000073223861 563170970 /nfs/dbraw/zinc/17/09/70/563170970.db2.gz DONJZHNFFPCUMH-UHFFFAOYSA-N 0 0 436.574 2.894 1 0 IFAFRN Cc1c(Nc2ccc(S(C)(=O)=O)nc2)ncnc1OC1CCN(C(=O)OC(C)C)CC1 ZINC000073386142 563172638 /nfs/dbraw/zinc/17/26/38/563172638.db2.gz WDWMROZWFVKIOA-UHFFFAOYSA-N 0 0 449.533 2.715 1 0 IFAFRN CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)/C=C/Cl)cc2)CC1 ZINC000084703880 563176619 /nfs/dbraw/zinc/17/66/19/563176619.db2.gz HSJFIKQFCGIASR-CMDGGOBGSA-N 0 0 429.926 2.619 1 0 IFAFRN COCON1C(=O)[C@H](CC(C)C)N(Cc2ccccc2)[C@@H]([C@H](O)c2ccccc2)C1=O ZINC000084707848 563176979 /nfs/dbraw/zinc/17/69/79/563176979.db2.gz CNDWLASFZYYAJL-FDFHNCONSA-N 0 0 426.513 2.910 1 0 IFAFRN Cn1cc(Nc2ncc(C(F)(F)F)c(N[C@@H]3[C@H]4C=C[C@H](C4)[C@@H]3C(=O)NC3CC3)n2)cn1 ZINC000084707327 563177034 /nfs/dbraw/zinc/17/70/34/563177034.db2.gz CIXLLNNDLZVHIJ-LZJQFABFSA-N 0 0 433.438 2.854 1 0 IFAFRN C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 ZINC000084731053 563178546 /nfs/dbraw/zinc/17/85/46/563178546.db2.gz GFUHZWGGEHHBLH-UHFFFAOYSA-N 0 0 440.447 2.736 1 0 IFAFRN Cc1c(Cn2c3nc(N4CCOCC4)sc3c(=O)nc2CO)cccc1C(F)(F)F ZINC000084741847 563179190 /nfs/dbraw/zinc/17/91/90/563179190.db2.gz QQGAYHWIOXRGNY-UHFFFAOYSA-N 0 0 440.447 2.557 1 0 IFAFRN Cc1cc2c(cc1Cl)[C@@](NC(=O)CN1CCN(C)CC1)(c1ccc(Cl)cc1)C(=O)N2 ZINC000095553261 563181013 /nfs/dbraw/zinc/18/10/13/563181013.db2.gz SHOFKFMTIQSOJI-QFIPXVFZSA-N 0 0 447.366 2.861 1 0 IFAFRN COc1cc(N2CCNC(=O)C2)ccc1-c1nc2c([nH]1)c(C)nn(C1CCCCC1)c2=O ZINC000095556231 563181467 /nfs/dbraw/zinc/18/14/67/563181467.db2.gz FUGCHDYJBSEBEZ-UHFFFAOYSA-N 0 0 436.516 2.545 1 0 IFAFRN CSCC[C@@H](c1nnnn1C(C)(C)C)N1CCC2(CC1)C(=O)NCN2c1ccccc1 ZINC000095567499 563183760 /nfs/dbraw/zinc/18/37/60/563183760.db2.gz DDJNRONEUQJHFQ-SFHVURJKSA-N 0 0 443.621 2.651 3 0 IFAFRN CCOC(=O)C=C1CCN(c2ccc(N3C[C@H](Cn4cc(F)nn4)OC3=O)cc2F)CC1 ZINC000095583245 563188191 /nfs/dbraw/zinc/18/81/91/563188191.db2.gz CASBSLYTBBQBNV-INIZCTEOSA-N 0 0 447.442 2.671 1 0 IFAFRN O=C1N=C2SC([N+](=O)[O-])=CN2C2=NC(=S)N[C@@H](c3c(Cl)cccc3Cl)[C@H]12 ZINC000095585616 563188932 /nfs/dbraw/zinc/18/89/32/563188932.db2.gz AMAAVTIAJSORPS-UWVGGRQHSA-N 0 0 428.282 2.958 1 0 IFAFRN COc1ccc(-c2ccc3c(n2)nc(-n2ccnc2)nc3N2CCOC[C@@H]2C)cc1CO ZINC000095591369 563190299 /nfs/dbraw/zinc/19/02/99/563190299.db2.gz BMOBPUAXMGRSJZ-HNNXBMFYSA-N 0 0 432.484 2.604 1 0 IFAFRN COc1cc(O)c([C@@H](CC(=O)N2CCC(CO)CC2)c2ccc3c(c2)OCO3)c(OC)c1 ZINC000095598109 563192085 /nfs/dbraw/zinc/19/20/85/563192085.db2.gz ZDZFHCHPTBAVBV-SFHVURJKSA-N 0 0 443.496 2.891 1 0 IFAFRN COCCC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCCF ZINC000095601229 563192799 /nfs/dbraw/zinc/19/27/99/563192799.db2.gz ARFCZUGOPLBBRE-HNNXBMFYSA-N 0 0 426.510 2.545 1 0 IFAFRN O=C(c1ccc(F)cc1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1 ZINC000095795032 563194465 /nfs/dbraw/zinc/19/44/65/563194465.db2.gz ZLPGUURDRHYGHW-AOHZBQACSA-N 0 0 431.467 2.699 1 0 IFAFRN O=C(c1ccccc1F)N1CC(=O)N2[C@@H](C1)[C@@H](c1ccc(-c3cccnc3)cc1)[C@H]2CO ZINC000095871628 563194639 /nfs/dbraw/zinc/19/46/39/563194639.db2.gz WHMFVSQRSYIDSS-WMTXJRDZSA-N 0 0 431.467 2.699 1 0 IFAFRN Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCn3cc(C4CCCC4)nn3)O[C@@H]2CO)cc1 ZINC000095903184 563194970 /nfs/dbraw/zinc/19/49/70/563194970.db2.gz AEHUBNOKDRALPB-KAGYGMCKSA-N 0 0 448.589 2.521 3 0 IFAFRN O=C(Nc1cc(-c2ccccn2)nn1CCO)c1nc(C2CC2)ccc1Nc1cncnc1 ZINC000096167383 563195128 /nfs/dbraw/zinc/19/51/28/563195128.db2.gz PNQGMRYTSZRWLB-UHFFFAOYSA-N 0 0 442.483 2.996 1 0 IFAFRN CNC(=O)c1ccccc1Nc1ncnc(Nc2ccc(N3CCOCC3)cc2OC)n1 ZINC000096273912 563196978 /nfs/dbraw/zinc/19/69/78/563196978.db2.gz MMFUMGAALISETK-UHFFFAOYSA-N 0 0 435.488 2.564 1 0 in-vitro IFAFRN CCN(C)C(=O)N1CCN(C(=S)SCc2cn(Cc3ccc(OC)cc3)nn2)CC1 ZINC000096927386 563198132 /nfs/dbraw/zinc/19/81/32/563198132.db2.gz BNBQUJMQVAPAMW-UHFFFAOYSA-N 0 0 448.618 2.542 1 0 IFAFRN COc1ccc(-c2ocnc2-c2cc(OC)c(OC)c(OC)c2)c2ncn(CC(N)=O)c21 ZINC000096931667 563198720 /nfs/dbraw/zinc/19/87/20/563198720.db2.gz WJDZBMYVUAWKGI-UHFFFAOYSA-N 0 0 438.440 2.878 1 0 IFAFRN CC(/C=C/[C@@H](C)O)=C\C(=O)NCC(C)(C)C(=O)C(C)(C)CNC(=O)/C=C(C)/C=C/[C@H](C)O ZINC000013372103 291339819 /nfs/dbraw/zinc/33/98/19/291339819.db2.gz QWDUIMTWTQIEFM-GXLIRYJSSA-N 0 0 448.604 2.607 1 0 biogenic,in-vitro IFAFRN CCCC[C@H](O)[C@H](O)/C=C/C=C(/CCCC[C@H](CCC(=O)[O-])[NH2+]CC)C[C@H](O)CO ZINC000085490903 291341997 /nfs/dbraw/zinc/34/19/97/291341997.db2.gz MZYRPLHXQKZCNR-AKPCFVCZSA-N 0 0 429.598 2.528 1 0 biogenic,in-vitro IFAFRN COc1cc(C[C@H]2CO[C@H](O)[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)cc2c1OCO2 ZINC000015271223 291345484 /nfs/dbraw/zinc/34/54/84/291345484.db2.gz ADGULOHTKSMBCP-PXAQALGRSA-N 0 0 432.469 2.816 1 0 biogenic,in-vivo IFAFRN NC(=O)c1cccc2[nH]c3c(ncnc3N3CCN(CCc4ccc(F)c(F)c4)CC3)c21 ZINC000003938328 132268033 /nfs/dbraw/zinc/26/80/33/132268033.db2.gz OSTWYWCXYVRVGR-UHFFFAOYSA-N 0 0 436.466 2.853 1 0 IFAFRN COc1ccc(-c2nc3cnc(N4CCOCC4)nc3n(-c3ccc(OC)cc3)c2=O)cc1 ZINC000004239015 132271234 /nfs/dbraw/zinc/27/12/34/132271234.db2.gz TWEGSPCKMWYBRO-UHFFFAOYSA-N 0 0 445.479 2.697 1 0 aggregator IFAFRN Cc1nc2ccn(Cc3cccs3)c(=O)c2cc1C(=O)N1CCN(c2ncccn2)CC1 ZINC000009686114 132325829 /nfs/dbraw/zinc/32/58/29/132325829.db2.gz MVFORGUGVHZRSW-UHFFFAOYSA-N 0 0 446.536 2.567 1 0 IFAFRN COC(=O)c1ccc(NC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@H]([C@@H](c5ccccc5)C4)[C@@H]3C2=O)cc1 ZINC000035354229 522092445 /nfs/dbraw/zinc/09/24/45/522092445.db2.gz WCRQSCXWTPREOC-NLXHMFRLSA-N 0 0 432.476 2.837 1 0 IFAFRN COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)c(CO)c2)cc1 ZINC000000589797 562918311 /nfs/dbraw/zinc/91/83/11/562918311.db2.gz MVZNVBXATDCMMJ-UHFFFAOYSA-N 0 0 427.404 2.706 1 0 IFAFRN Cc1ccc(-c2nnn(CC(=O)Nc3ccccc3-c3ccccc3)n2)c(-n2cnnn2)c1 ZINC000001361507 562921340 /nfs/dbraw/zinc/92/13/40/562921340.db2.gz VMCVSHUINMTREG-UHFFFAOYSA-N 0 0 437.467 2.930 3 0 IFAFRN COC(=O)[C@@H]1CCC(=O)N1[C@@H](c1ccc2c(c1)OCO2)c1cc(OC)c(OC)c(OC)c1 ZINC000001645061 562923651 /nfs/dbraw/zinc/92/36/51/562923651.db2.gz DKDFQLPOZLZRJO-BTYIYWSLSA-N 0 0 443.452 2.695 1 0 IFAFRN CCOc1cc(NC(C)=O)ccc1C(=O)NN1C(=O)CS[C@@H]1c1ccc(O)c(OC)c1 ZINC000001660599 562924305 /nfs/dbraw/zinc/92/43/05/562924305.db2.gz KXOLTSWJLMEOTO-OAQYLSRUSA-N 0 0 445.497 2.677 1 0 IFAFRN COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCCC[C@@H]1CCO ZINC000002305807 562926860 /nfs/dbraw/zinc/92/68/60/562926860.db2.gz UEMFFJCRKSGFLC-CYBMUJFWSA-N 0 0 438.322 2.892 3 0 IFAFRN CCCn1c(N)c(-c2nc(C3CC3)c(C(=O)c3ccc(F)cc3)s2)c(=O)n(C)c1=O ZINC000002659396 562929560 /nfs/dbraw/zinc/92/95/60/562929560.db2.gz ILLHHXFCYYULFJ-UHFFFAOYSA-N 0 0 428.489 2.910 3 0 IFAFRN CC(C)(C)OC(=O)N1C[C@@H](n2cc(-c3ccc(O)cc3)c3c2ncnc3N)C[C@@H]1CO ZINC000003827984 562938999 /nfs/dbraw/zinc/93/89/99/562938999.db2.gz XTBKOSKTJJXBTP-LSDHHAIUSA-N 0 0 425.489 2.929 1 0 IFAFRN COc1c(N2C[C@@H](C[NH3+])[C@H](C(F)(F)F)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000003828984 562939006 /nfs/dbraw/zinc/93/90/06/562939006.db2.gz FNLVMYDBCGAHSS-NOZJJQNGSA-N 0 0 443.397 2.756 1 0 IFAFRN CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCc4ccccc4C3)ccc21 ZINC000004035007 562940979 /nfs/dbraw/zinc/94/09/79/562940979.db2.gz NPOKKPDTQYJSKM-UHFFFAOYSA-N 0 0 426.538 2.734 3 0 IFAFRN Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NC2CCCCC2)C[C@@H]2CCCO2)c1 ZINC000004092765 562941656 /nfs/dbraw/zinc/94/16/56/562941656.db2.gz HARSNQPPMBIQIR-IBGZPJMESA-N 0 0 430.549 2.565 3 0 IFAFRN COc1cccc(C(=O)CSc2nc3ccccc3n2CC(=O)N2CCOCC2)c1 ZINC000004083474 562941684 /nfs/dbraw/zinc/94/16/84/562941684.db2.gz KZECSTGGOLYZLL-UHFFFAOYSA-N 0 0 425.510 2.879 3 0 IFAFRN COc1c2c(cc3c1[C@@H](CC(=O)c1ccc(N)cc1)[C@@H](C(N)=O)C(=N)O3)oc(C)cc2=O ZINC000005582341 562944277 /nfs/dbraw/zinc/94/42/77/562944277.db2.gz VRWBXMASPWFWQD-YJYMSZOUSA-N 0 0 435.436 2.520 1 0 IFAFRN CCOC(=O)C1=C(NC(=O)Cn2cnc3ccccc3c2=O)Nc2ccccc2N=C1CC ZINC000006498581 562946962 /nfs/dbraw/zinc/94/69/62/562946962.db2.gz LMEDHCNYZLPVSQ-UHFFFAOYSA-N 0 0 445.479 2.896 1 0 IFAFRN CC[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1C ZINC000006631781 562948110 /nfs/dbraw/zinc/94/81/10/562948110.db2.gz OYVSTHZBBWJWJC-HNNXBMFYSA-N 0 0 443.573 2.925 3 0 IFAFRN CCOC(=O)C1=C2C(=O)N(c3cc(C)cc(C)c3)C(=O)[C@@]2(c2ccc(Cl)cc2)NN1 ZINC000008451611 562949528 /nfs/dbraw/zinc/94/95/28/562949528.db2.gz VSOVJDMDOBUTKW-JTSKRJEESA-N 0 0 425.872 2.864 3 0 IFAFRN COc1ccccc1CNC(=O)CCn1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O ZINC000008593977 562952918 /nfs/dbraw/zinc/95/29/18/562952918.db2.gz IUZXIZDIYUXQPT-UHFFFAOYSA-N 0 0 431.496 2.914 1 0 IFAFRN O=C(CN1c2cc(C(=O)N3CCCC3)ccc2N2CCCC[C@@H]2C1=O)NCc1ccccc1 ZINC000008610718 562958224 /nfs/dbraw/zinc/95/82/24/562958224.db2.gz OPYSPLQJKVUORQ-JOCHJYFZSA-N 0 0 446.551 2.945 1 0 IFAFRN O=C(CC[C@H]1CCCN(C(=O)c2cc(C3CC3)n[nH]2)C1)N1CCN(c2ccccn2)CC1 ZINC000012303154 562981079 /nfs/dbraw/zinc/98/10/79/562981079.db2.gz HKVRXIQMBXMMQI-GOSISDBHSA-N 0 0 436.560 2.663 3 0 IFAFRN CCOC(=O)C[C@H]1COCCN1C(=O)c1cc(COc2ccc(F)cc2Cl)on1 ZINC000012716947 562982958 /nfs/dbraw/zinc/98/29/58/562982958.db2.gz LEICMLIJNVZFNN-ZDUSSCGKSA-N 0 0 426.828 2.840 3 0 IFAFRN CCCn1c2[nH]c(-c3ccc(I)cc3)nc2c(=O)n(CCC)c1=O ZINC000013472993 562988143 /nfs/dbraw/zinc/98/81/43/562988143.db2.gz VLLKJIKOSLBVIW-UHFFFAOYSA-N 0 0 438.269 2.978 1 0 IFAFRN COc1cc2ncnc(N3CCN(C(=O)Nc4ccc5c(c4)OCO5)CC3)c2cc1OC ZINC000013474797 562988815 /nfs/dbraw/zinc/98/88/15/562988815.db2.gz LBXBIZHFHJQNEC-UHFFFAOYSA-N 0 0 437.456 2.730 1 0 IFAFRN CCCCN1C(=O)C[C@H]2[C@@H]3CCc4cc(OS(N)(=O)=O)ccc4[C@H]3CC[C@]2(C)C1=O ZINC000013478323 562989135 /nfs/dbraw/zinc/98/91/35/562989135.db2.gz MKZFDUXWAFOLNS-IWQHBPENSA-N 0 0 434.558 2.890 1 0 IFAFRN Cc1cnc(NCC(C)(C)c2ccccc2)c(=O)n1CC(=O)NCc1ccc(N)nc1C ZINC000013493130 562990851 /nfs/dbraw/zinc/99/08/51/562990851.db2.gz YTDWOXUEZRXCIH-UHFFFAOYSA-N 0 0 434.544 2.543 1 0 IFAFRN CCO[C@H]1CN(CCCCn2c(=O)cc(Nc3ccc(C)c(CC)c3)[nH]c2=O)CCO1 ZINC000013522432 562991439 /nfs/dbraw/zinc/99/14/39/562991439.db2.gz KZGHUSUHKCLMBC-JOCHJYFZSA-N 0 0 430.549 2.626 1 0 IFAFRN O=c1[nH]c2c(s1)c(CC[NH2+]CCC[S@](=O)CCOCCc1ccccc1)ccc2[O-] ZINC000013524344 562991516 /nfs/dbraw/zinc/99/15/16/562991516.db2.gz UEJDYQVJLFIYIO-SSEXGKCCSA-N 0 0 448.610 2.825 1 0 IFAFRN O=C(CCOCCCc1ccccc1)NCC[NH2+]CCc1ccc([O-])c2[nH]c(=O)sc21 ZINC000013524284 562991585 /nfs/dbraw/zinc/99/15/85/562991585.db2.gz OIUMMBHRLISTHD-UHFFFAOYSA-N 0 0 443.569 2.583 1 0 IFAFRN Cc1ccc(S(=O)(=O)NCCCCOc2ccc(Cc3cnc(N)nc3N)cc2)cc1 ZINC000013532494 562992116 /nfs/dbraw/zinc/99/21/16/562992116.db2.gz BXUKXQCTXHHKOD-UHFFFAOYSA-N 0 0 441.557 2.678 1 0 IFAFRN CCOC(=O)CCCOc1ccc(OC)cc1Cc1cnc2nc(N)nc(N)c2c1C ZINC000013646403 562998765 /nfs/dbraw/zinc/99/87/65/562998765.db2.gz YDVFDQCYFMIIKR-UHFFFAOYSA-N 0 0 425.489 2.819 1 0 IFAFRN CC(=O)OCCOCn1c(=O)[nH]c(=O)c2c1Sc1ccccc1N[C@@H]2c1ccccc1 ZINC000013741656 563003318 /nfs/dbraw/zinc/00/33/18/563003318.db2.gz WPTNYBPUBUSYGK-LJQANCHMSA-N 0 0 439.493 2.740 1 0 IFAFRN COc1cc2c(c(C(C)C)c1)C(=O)N(COc1cc(C)oc(=O)c1Cl)S2(=O)=O ZINC000013744331 563003698 /nfs/dbraw/zinc/00/36/98/563003698.db2.gz PEVIQIXPBCSXTR-UHFFFAOYSA-N 0 0 427.862 2.915 1 0 IFAFRN NC(=[NH2+])c1ccc2oc(C(=O)N3CCC[C@@H]3C(=O)N[C@H](CC(=O)[O-])c3ccccc3)cc2c1 ZINC000013776158 563005864 /nfs/dbraw/zinc/00/58/64/563005864.db2.gz XYCWCOIUUFRLCR-QZTJIDSGSA-N 0 0 448.479 2.654 1 0 IFAFRN C[C@@H]1CN(S(=O)(=O)c2cccc3ccccc32)[C@@H](C)CN1C(=O)[C@@](C)(O)C(F)(F)F ZINC000013804135 563008230 /nfs/dbraw/zinc/00/82/30/563008230.db2.gz MJXDBAORYYDXKE-BIENJYKASA-N 0 0 444.475 2.763 1 0 IFAFRN CC(C)Nc1cccnc1N1CCN(C(=O)c2ccc(C(=O)NC3CCCC3)cn2)CC1 ZINC000013818472 563009676 /nfs/dbraw/zinc/00/96/76/563009676.db2.gz RDOSTESETXSLKZ-UHFFFAOYSA-N 0 0 436.560 2.932 1 0 IFAFRN Cc1cnc(NC[C@H](C)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2n[nH]cc2c1 ZINC000013818799 563009707 /nfs/dbraw/zinc/00/97/07/563009707.db2.gz MIJLSUGEGNHHNI-INIZCTEOSA-N 0 0 430.512 2.960 1 0 IFAFRN Cc1nc2cc(CNC(=O)Cn3c(C)cnc(NCCc4ccccc4)c3=O)ccc2[nH]1 ZINC000013818856 563009758 /nfs/dbraw/zinc/00/97/58/563009758.db2.gz RMOLGGGFOCOFKL-UHFFFAOYSA-N 0 0 430.512 2.707 1 0 IFAFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](CCO)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000013827865 563010787 /nfs/dbraw/zinc/01/07/87/563010787.db2.gz CNOQJWGKTBUUIW-JVPLYVEPSA-N 0 0 428.437 2.539 1 0 IFAFRN O=C(Nc1ccncc1)[C@@H](NS(=O)(=O)c1cccc2nsnc21)c1ccccc1 ZINC000016051895 563020823 /nfs/dbraw/zinc/02/08/23/563020823.db2.gz ADRNPUSZBRQDBG-KRWDZBQOSA-N 0 0 425.495 2.745 1 0 in-vivo IFAFRN CC(=O)c1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)[C@H](C)N2CCOCC2)C3)s1 ZINC000020109535 563023704 /nfs/dbraw/zinc/02/37/04/563023704.db2.gz CBEMCKKWNKOGTB-SUMWQHHRSA-N 0 0 432.517 2.897 1 0 IFAFRN O=C(NCc1ccccc1)[C@@H](NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1 ZINC000020285303 563024406 /nfs/dbraw/zinc/02/44/06/563024406.db2.gz INVNSZZUJLAMEX-QHCPKHFHSA-N 0 0 449.532 2.907 1 0 IFAFRN Cc1cc(C)n2c(Br)c(CN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)nc2n1 ZINC000023153926 563027115 /nfs/dbraw/zinc/02/71/15/563027115.db2.gz DGURRWRWPDALSQ-CABCVRRESA-N 0 0 428.334 2.890 3 0 IFAFRN COc1cc2nc(N3CCN(C(=O)[C@@H]4C[C@H]4c4ccccc4)CC3)nc(N)c2cc1OC ZINC000025963176 563027581 /nfs/dbraw/zinc/02/75/81/563027581.db2.gz QSRCXSDOJVDQBI-DLBZAZTESA-N 0 0 433.512 2.682 1 0 IFAFRN COc1ccc(S(=O)(=O)N(Cc2cccnc2)S(C)(=O)=O)cc1OC1CCCC1 ZINC000026579584 563034096 /nfs/dbraw/zinc/03/40/96/563034096.db2.gz OFYJYCKYDQNNHF-UHFFFAOYSA-N 0 0 440.543 2.562 1 0 IFAFRN CCOC(=O)C(C=C(O)c1cccc(OC)c1)(NC(=O)c1ccccc1)C(=O)OCC ZINC000026655082 563034798 /nfs/dbraw/zinc/03/47/98/563034798.db2.gz SQWCULCZMHGIPO-UHFFFAOYSA-N 0 0 427.453 2.563 1 0 IFAFRN C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4ccc(C[NH3+])cc4)cs3)[C@H](C)[C@H]12 ZINC000026675075 563035428 /nfs/dbraw/zinc/03/54/28/563035428.db2.gz YMBMYUJSNFRSFM-XEQNPHJVSA-N 0 0 431.539 2.515 1 0 IFAFRN COc1c(N2C[C@@H](C(F)(F)F)[C@H]([NH3+])C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000026728729 563035839 /nfs/dbraw/zinc/03/58/39/563035839.db2.gz VXCGPGODGKOOQK-DGCLKSJQSA-N 0 0 429.370 2.508 1 0 IFAFRN C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(c3cc4c5ccccc5oc4c(C4=[NH+]CCN4C)c3)C[C@H]12 ZINC000026749510 563036505 /nfs/dbraw/zinc/03/65/05/563036505.db2.gz IOEBXKUZRBNXIC-ZQBYOIRZSA-N 0 0 445.475 2.685 1 0 IFAFRN CC[C@H](C)NC(=O)C(=O)[C@H](CC)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1 ZINC000027093985 563039427 /nfs/dbraw/zinc/03/94/27/563039427.db2.gz IJIQMZWXUXFIHX-YTQUADARSA-N 0 0 433.549 2.706 1 0 IFAFRN COc1cc([C@@H]2OC(c3ccc(N(C)C)cc3)=NN2C(=O)CN(C)C)cc(OC)c1OC ZINC000027442937 563042458 /nfs/dbraw/zinc/04/24/58/563042458.db2.gz DYUCLKAUJCZVRG-QHCPKHFHSA-N 0 0 442.516 2.559 1 0 IFAFRN COC(=O)[C@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)C2CCCC2)c1 ZINC000027520902 563042765 /nfs/dbraw/zinc/04/27/65/563042765.db2.gz VXSHJWVNCUAPKN-VQTJNVASSA-N 0 0 426.513 2.828 1 0 IFAFRN O=C1C[C@]2(C(=O)N1)c1ccccc1S(=O)(=O)N2Cc1c(F)c(F)c(F)c(F)c1F ZINC000027523902 563042968 /nfs/dbraw/zinc/04/29/68/563042968.db2.gz FBNDRFZFPMPYHR-QGZVFWFLSA-N 0 0 432.326 2.669 1 0 IFAFRN COC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CC(=O)Oc2ccccc2)[C@H](O)C[C@@H]1O ZINC000027559151 563044047 /nfs/dbraw/zinc/04/40/47/563044047.db2.gz SWZYOVMFQDUIAO-CNAXQHPCSA-N 0 0 432.513 2.547 1 0 IFAFRN COc1c(N2CC[C@](CF)(C[NH+](C)C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000027559383 563044122 /nfs/dbraw/zinc/04/41/22/563044122.db2.gz GBMIWVMMLVLNAY-QFIPXVFZSA-N 0 0 435.471 2.910 1 0 IFAFRN COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N23)cc(OC)c1O ZINC000028252507 563052250 /nfs/dbraw/zinc/05/22/50/563052250.db2.gz KBWONIAAZHWKLL-NPPFBWRTSA-N 0 0 447.491 2.738 1 0 IFAFRN Cc1ccccc1N1CCN(c2ccc(N3C[C@H](CN(N)C=S)OC3=O)cc2F)CC1 ZINC000028351963 563053190 /nfs/dbraw/zinc/05/31/90/563053190.db2.gz OQLSZGOWOARLBK-SFHVURJKSA-N 0 0 443.548 2.919 1 0 IFAFRN COc1cc2c(cc1-c1cnco1)C(=O)N(C)[C@]1(CCN(C(=O)N3CCCCC3)C1)N2 ZINC000028529535 563057381 /nfs/dbraw/zinc/05/73/81/563057381.db2.gz RNJIYWDDFNGEMY-QFIPXVFZSA-N 0 0 425.489 2.856 1 0 IFAFRN COc1cc2c(cc1-c1cnco1)C(=O)N(C)[C@@]1(CCN(C(=O)N3CCCCC3)C1)N2 ZINC000028529537 563057384 /nfs/dbraw/zinc/05/73/84/563057384.db2.gz RNJIYWDDFNGEMY-JOCHJYFZSA-N 0 0 425.489 2.856 1 0 IFAFRN COc1nc2ccc(NC(=O)N3CCC[C@H](C(=O)N4CCCCC4)C3)cc2nc1OC ZINC000028702975 563061559 /nfs/dbraw/zinc/06/15/59/563061559.db2.gz RIKGHDVUNUAVKS-HNNXBMFYSA-N 0 0 427.505 2.903 1 0 IFAFRN O=C(Nc1ccc2c(c1)OCCO2)c1cnc(C(=O)Nc2ccc3c(c2)OCCO3)cn1 ZINC000028708354 563062304 /nfs/dbraw/zinc/06/23/04/563062304.db2.gz YIDORQHBVVKCFG-UHFFFAOYSA-N 0 0 434.408 2.524 1 0 IFAFRN COc1ccc(Cl)cc1C[C@@H]1CNC(=O)CN(C(=O)N[C@H](C)c2ccccc2)C1=O ZINC000028895005 563068726 /nfs/dbraw/zinc/06/87/26/563068726.db2.gz GPEPQPOPJWAZHO-RHSMWYFYSA-N 0 0 429.904 2.937 1 0 IFAFRN CN1CCc2nc(C(=O)N[C@@H]3C[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000028948613 563069341 /nfs/dbraw/zinc/06/93/41/563069341.db2.gz UHUYUJQWGJTBKA-LSDHHAIUSA-N 0 0 429.933 2.566 1 0 IFAFRN CC(=O)NC[C@H]1CN(c2cc(F)c3c(c2)CCCc2c(-c4ccno4)n[nH]c2-3)C(=O)O1 ZINC000028949266 563069420 /nfs/dbraw/zinc/06/94/20/563069420.db2.gz HWSJLOXUPQDYRG-AWEZNQCLSA-N 0 0 425.420 2.821 1 0 IFAFRN CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(-c4cc(C)n(C)n4)n[nH]c2-3)C(=O)O1 ZINC000028949234 563069433 /nfs/dbraw/zinc/06/94/33/563069433.db2.gz PTWDHMJKXQKURK-KRWDZBQOSA-N 0 0 434.500 2.736 1 0 IFAFRN O=C1NCCCC[C@H]1N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1 ZINC000028957551 563070418 /nfs/dbraw/zinc/07/04/18/563070418.db2.gz BABVQHAUMWGULB-QGZVFWFLSA-N 0 0 436.917 2.928 1 0 IFAFRN COc1ccc(CN([C@@H]2CCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1F ZINC000028957809 563070524 /nfs/dbraw/zinc/07/05/24/563070524.db2.gz FIECAIYCNXLTKA-QGZVFWFLSA-N 0 0 426.897 2.957 1 0 IFAFRN Cc1ccn(CCNc2cc[nH]c(=O)c2-c2nc3cc(N4CCOCC4)cc(C)c3[nH]2)n1 ZINC000029040953 563072077 /nfs/dbraw/zinc/07/20/77/563072077.db2.gz SNOTWCLMAWVNNM-UHFFFAOYSA-N 0 0 433.516 2.680 1 0 IFAFRN CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2COC(C)=O ZINC000029126831 563074747 /nfs/dbraw/zinc/07/47/47/563074747.db2.gz QWAQGAAYBRJCHK-XMMPIXPASA-N 0 0 434.448 2.533 1 0 IFAFRN CCCCn1c2ccsc2c(=O)n(CCN2CCN(c3ccccc3OC)CC2)c1=O ZINC000029481271 563081144 /nfs/dbraw/zinc/08/11/44/563081144.db2.gz DRFNFNJDXSTXEK-UHFFFAOYSA-N 0 0 442.585 2.856 1 0 IFAFRN CC(=O)OC[C@H]1O[C@@H](n2c(Cl)c(C(C)=O)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O ZINC000033505299 563084518 /nfs/dbraw/zinc/08/45/18/563084518.db2.gz PLUSJTHOGCKCFJ-DNNBLBMLSA-N 0 0 436.675 2.986 1 0 IFAFRN CCCOc1cc(-n2nnc3c(C(=O)OCC)c(SC)nn3c2=O)c(F)cc1Cl ZINC000035245058 563089544 /nfs/dbraw/zinc/08/95/44/563089544.db2.gz PIOIYKDKJYZMCA-UHFFFAOYSA-N 0 0 441.872 2.755 1 0 IFAFRN COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C1=NCC3(CCCCC3)CN21 ZINC000035933976 563090403 /nfs/dbraw/zinc/09/04/03/563090403.db2.gz UMFUNPLMLVDNME-INIZCTEOSA-N 0 0 431.558 2.851 1 0 IFAFRN O=C([O-])c1cc(-c2cccc(-c3nn4c(nc(N5CC[NH2+]CC5)cc4=O)s3)c2)cs1 ZINC000036381394 563093730 /nfs/dbraw/zinc/09/37/30/563093730.db2.gz GEENSHWZWWBIFC-UHFFFAOYSA-N 0 0 439.522 2.654 1 0 IFAFRN Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccnnc4)nc4ccccc43)CC2)cc1 ZINC000036382623 563094039 /nfs/dbraw/zinc/09/40/39/563094039.db2.gz FXHIYLMAYZYSIM-UHFFFAOYSA-N 0 0 446.536 2.906 1 0 IFAFRN COC(=O)[C@]1(C)N[C@H](c2ccc(SC3CCCCC3)c(OC)c2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000036386546 563094533 /nfs/dbraw/zinc/09/45/33/563094533.db2.gz XVPFCSAVEGHMGD-FZONSQQESA-N 0 0 446.569 2.927 3 0 IFAFRN COc1ccc2c(c1)CO[P@](=O)(OC[C@H]1CC[C@H](n3cnc4c3ncnc4N)O1)O2 ZINC000038146341 563096313 /nfs/dbraw/zinc/09/63/13/563096313.db2.gz KIVOXFXIRSBNQB-HLOCGFJZSA-N 0 0 433.361 2.829 1 0 IFAFRN NC(=O)c1cc(Nc2nccc(Nc3c4c(ccc3Cl)OCO4)n2)cc(C(N)=O)c1 ZINC000040393779 563100284 /nfs/dbraw/zinc/10/02/84/563100284.db2.gz MCPINKCJNXYHSN-UHFFFAOYSA-N 0 0 426.820 2.544 1 0 IFAFRN CN1CCN(C(=O)c2ccc3c(c2)C[C@@H](C(=O)Nc2ccc(-c4cn[nH]c4)cc2)CO3)CC1 ZINC000040412882 563101953 /nfs/dbraw/zinc/10/19/53/563101953.db2.gz BCRKOZGHEBYDJJ-HXUWFJFHSA-N 0 0 445.523 2.654 1 0 IFAFRN Nc1ccc([C@@H]2CN(c3c(F)cc4c(=O)c(C(=O)[O-])cn(C5CC5)c4c3F)C[C@@H]2[NH3+])cc1 ZINC000040492063 563104020 /nfs/dbraw/zinc/10/40/20/563104020.db2.gz DHEIORAGGLVSDE-YJBOKZPZSA-N 0 0 440.450 2.826 1 0 IFAFRN CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C/C=C/c4ccco4)CC3)c(F)c2)C(=O)O1 ZINC000040566795 563104971 /nfs/dbraw/zinc/10/49/71/563104971.db2.gz OBHAEWRAFLWHQM-ZFDYTMOGSA-N 0 0 442.491 2.715 1 0 IFAFRN COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c4ccccc4sc3c2=O)CC1 ZINC000040576960 563105386 /nfs/dbraw/zinc/10/53/86/563105386.db2.gz NFPVLBNNIZXLMJ-UHFFFAOYSA-N 0 0 436.537 2.735 1 0 IFAFRN C[C@@H](Nc1nc(N)nc(-c2ccc(C[C@@H]([NH3+])C(=O)[O-])nc2)n1)c1ccc2ccccc2c1 ZINC000040864414 563108622 /nfs/dbraw/zinc/10/86/22/563108622.db2.gz DIJNYDVGZLDZAL-BFUOFWGJSA-N 0 0 429.484 2.797 1 0 IFAFRN C=Cc1ccc(CN2c3ccc(S(=O)(=O)N4CCC[C@H]4COC)cc3C(=O)C2=O)cc1 ZINC000040874969 563109370 /nfs/dbraw/zinc/10/93/70/563109370.db2.gz IXNAXPALFGYLBG-SFHVURJKSA-N 0 0 440.521 2.859 1 0 IFAFRN Cn1c2cc(-c3ccc(COC(=O)N4CCc5ccccc5C4)cc3)[nH]c2c(=O)n(C)c1=O ZINC000040896981 563110547 /nfs/dbraw/zinc/11/05/47/563110547.db2.gz VSSYIBSAPKWPMX-UHFFFAOYSA-N 0 0 444.491 2.927 1 0 IFAFRN CCCCNC(=O)CC[C@H](NS(=O)(=O)c1cc(C)ccc1Cl)C(=O)NCCCC ZINC000040901575 563111045 /nfs/dbraw/zinc/11/10/45/563111045.db2.gz NSXPDQBWIVSVJB-KRWDZBQOSA-N 0 0 446.013 2.908 1 0 IFAFRN CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCC(N)=O ZINC000040933872 563112294 /nfs/dbraw/zinc/11/22/94/563112294.db2.gz NWUSHDACDTZXCD-UHFFFAOYSA-N 0 0 441.491 3.441 1 0 IFAFRN O=c1ccn([C@H]2CC[C@@H](CO[P@@](=O)(Oc3ccccc3)Oc3ccncc3)O2)c(=O)[nH]1 ZINC000043020405 563117172 /nfs/dbraw/zinc/11/71/72/563117172.db2.gz BXHVBXTXTTYMQJ-DDZAJARCSA-N 0 0 445.368 2.892 1 0 IFAFRN Cc1cc2ncc(C(N)=O)c(Nc3ccc(N4CCOCC4)cc3)c2cc1S(C)(=O)=O ZINC000045167812 563122449 /nfs/dbraw/zinc/12/24/49/563122449.db2.gz AVFSYGZWWOEIDA-UHFFFAOYSA-N 0 0 440.525 2.626 1 0 IFAFRN CNC(=O)Nc1ccc(-c2nc3c(cnn3CC(F)(F)F)c(N3C[C@@H]4C[C@H]3CO4)n2)cc1 ZINC000045245205 563126396 /nfs/dbraw/zinc/12/63/96/563126396.db2.gz GBTSKWANNRXPIL-KBPBESRZSA-N 0 0 447.421 2.784 1 0 IFAFRN CCC[C@@H](N)C(=O)O[C@@]1(CC)c2cc3n(c(=O)c2COC1=O)Cc1cc2ccccc2nc1-3 ZINC000045260046 563127662 /nfs/dbraw/zinc/12/76/62/563127662.db2.gz QKOINMCBPMALQF-CJAUYULYSA-N 0 0 447.491 2.758 1 0 IFAFRN Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)[C@H](C)O)c1=O ZINC000045287992 563128590 /nfs/dbraw/zinc/12/85/90/563128590.db2.gz VZQUYZBJYXLPLQ-AWEZNQCLSA-N 0 0 448.445 2.833 1 0 IFAFRN CCOC(=O)[C@@H](C)N1c2cc(N3C(=O)C4=C(CCCC4)C3=O)c(F)cc2O[C@H](C)C1=O ZINC000045299132 563128987 /nfs/dbraw/zinc/12/89/87/563128987.db2.gz ZTSLFICRFROITB-VXGBXAGGSA-N 0 0 430.432 2.635 1 0 IFAFRN C[C@H](CN1CCN(c2ncccn2)CC1)NC(=O)c1cc2c(-c3ccccc3)nn(C)c2o1 ZINC000045368096 563133216 /nfs/dbraw/zinc/13/32/16/563133216.db2.gz NHHOPGGRIJFZHR-QGZVFWFLSA-N 0 0 445.527 2.564 1 0 IFAFRN COc1ccc(Oc2ncnc(N3CCC(Oc4ncc(F)c(N)n4)CC3)c2F)cc1 ZINC000049021914 563135768 /nfs/dbraw/zinc/13/57/68/563135768.db2.gz UDVBFHPKSIMPAJ-UHFFFAOYSA-N 0 0 430.415 2.976 1 0 IFAFRN COc1ccc(-c2coc3cc(OC[C@@H](O)CN4CCOCC4)ccc3c2=O)cc1OC ZINC000049052081 563136931 /nfs/dbraw/zinc/13/69/31/563136931.db2.gz VISBHTIPWUVXBX-KRWDZBQOSA-N 0 0 441.480 2.549 1 0 IFAFRN COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](N2CCN(c3ccccc3)CC2)C1 ZINC000055035929 563142221 /nfs/dbraw/zinc/14/22/21/563142221.db2.gz HCVIOBIQJFESBL-NRFANRHFSA-N 0 0 429.586 2.979 3 0 IFAFRN COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(-c4ccnc(C)c4)cc3)NC(=O)NC1=O)C2 ZINC000058592435 563145615 /nfs/dbraw/zinc/14/56/15/563145615.db2.gz HGPPYGXNQCWPLJ-VWLOTQADSA-N 0 0 442.475 2.756 1 0 IFAFRN COc1ccc(CCCNC(=O)[C@@H]2Cc3c(nccc3-c3cccc(C(N)=O)c3)O2)cc1 ZINC000061895689 563147167 /nfs/dbraw/zinc/14/71/67/563147167.db2.gz NSPQYVPYOWBFML-QFIPXVFZSA-N 0 0 431.492 2.909 3 0 IFAFRN CC(C)N(C)c1ncnc2c1ncn2[C@H]1CN(Cc2ccc(Cl)cc2)C[C@@H](CO)O1 ZINC000061902552 563147777 /nfs/dbraw/zinc/14/77/77/563147777.db2.gz CIRPYXQKTFNWIR-ZWKOTPCHSA-N 0 0 430.940 2.716 3 0 IFAFRN O=C(Nc1nnc([C@@H]2C[C@H](O)[C@@H](CO)O2)s1)NC(c1ccccc1)c1ccccc1 ZINC000061908296 563148966 /nfs/dbraw/zinc/14/89/66/563148966.db2.gz FNPPVNJTUJHDNM-YESZJQIVSA-N 0 0 426.498 2.632 3 0 IFAFRN COc1cc2nc3n(c(=O)c2cc1OC)-c1ncccc1C(=O)N[C@@H]3Cc1ccccc1 ZINC000061921441 563149226 /nfs/dbraw/zinc/14/92/26/563149226.db2.gz RWPHWEPJMPWLJZ-GOSISDBHSA-N 0 0 428.448 2.825 3 0 IFAFRN COc1ccc(CN2C(=O)[C@H](CC(=O)NCc3ccco3)CC(C(=O)N(C)C)=C2C)cc1 ZINC000061923375 563149567 /nfs/dbraw/zinc/14/95/67/563149567.db2.gz CNFVGTOFNGHETQ-SFHVURJKSA-N 0 0 439.512 2.705 3 0 IFAFRN CC(=O)NCCNC(=O)Cn1nnc(-c2ccccc2)c1COc1ccc2ccccc2c1 ZINC000061925751 563149756 /nfs/dbraw/zinc/14/97/56/563149756.db2.gz NZNLKPKBFHSAPL-UHFFFAOYSA-N 0 0 443.507 2.930 3 0 IFAFRN CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)CN(Cc3ccccc3)C(=O)[C@@]12C ZINC000061949425 563151742 /nfs/dbraw/zinc/15/17/42/563151742.db2.gz BSMHWEVFPKXVBI-LLHPUKMZSA-N 0 0 434.492 2.559 3 0 IFAFRN CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)CN(Cc3ccc(C)cc3)C(=O)[C@@]12C ZINC000061949427 563151831 /nfs/dbraw/zinc/15/18/31/563151831.db2.gz MAJBLWWTLCZSQT-BLZYYQICSA-N 0 0 448.519 2.867 3 0 IFAFRN O=c1c2ccccc2c(Cc2nnc(-c3ccc(F)cc3)o2)nn1CCN1CCOCC1 ZINC000064447943 563153339 /nfs/dbraw/zinc/15/33/39/563153339.db2.gz BDKDMWAATOSCQJ-UHFFFAOYSA-N 0 0 435.459 2.509 1 0 IFAFRN C[C@@H](CNC(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000066098277 563158009 /nfs/dbraw/zinc/15/80/09/563158009.db2.gz ATSPAYQRYCXFET-INIZCTEOSA-N 0 0 428.537 2.604 1 0 IFAFRN Cc1noc(-c2cc3cc(-c4nc(C(=O)NCc5ccc(=O)[nH]c5)[nH]c4C)ccc3[nH]2)n1 ZINC000068205677 563161189 /nfs/dbraw/zinc/16/11/89/563161189.db2.gz GLHZGJCELNGIJL-UHFFFAOYSA-N 0 0 429.440 2.843 1 0 IFAFRN COc1ccc(S(=O)(=O)NCc2cn(-c3cc(C)nc4ccc(OC)cc43)nn2)cc1 ZINC000071280579 563161422 /nfs/dbraw/zinc/16/14/22/563161422.db2.gz HCDUGMQVHFEUGS-UHFFFAOYSA-N 0 0 439.497 2.620 1 0 IFAFRN CS(=O)(=O)N(CCO)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1 ZINC000072142536 563164800 /nfs/dbraw/zinc/16/48/00/563164800.db2.gz SRJYCUWWNQFSQR-UHFFFAOYSA-N 0 0 445.549 2.619 1 0 IFAFRN COc1ccccc1C(=O)c1cnc(NC2CCN(C(=O)Cc3ccccc3)CC2)nc1N ZINC000072175595 563165428 /nfs/dbraw/zinc/16/54/28/563165428.db2.gz UBHDIMYWOYBHOB-UHFFFAOYSA-N 0 0 445.523 2.944 1 0 IFAFRN COc1ccccc1C(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)nc1N ZINC000072176953 563165752 /nfs/dbraw/zinc/16/57/52/563165752.db2.gz LKFCUYWUDZVYQC-UHFFFAOYSA-N 0 0 432.484 2.653 1 0 IFAFRN COc1ccc(S(=O)(=O)N2CCO[C@@]23CCN(C(=O)Nc2ccccc2)C[C@@H]3F)cc1 ZINC000073138661 563168818 /nfs/dbraw/zinc/16/88/18/563168818.db2.gz BPXDRPKLRNEUEM-PZJWPPBQSA-N 0 0 449.504 2.688 1 0 IFAFRN CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@@H]1CC[C@H](CO)C1 ZINC000073223621 563170855 /nfs/dbraw/zinc/17/08/55/563170855.db2.gz HPVRNFBFJICRER-QWHCGFSZSA-N 0 0 431.489 2.973 1 0 IFAFRN CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(N3CC[NH+](C)CC3)cc12)C(=O)[O-] ZINC000073224829 563171033 /nfs/dbraw/zinc/17/10/33/563171033.db2.gz WLOPIASEMSFICU-NRFANRHFSA-N 0 0 445.541 2.725 1 0 IFAFRN CCCn1c2[nH]c(-c3cc(OCc4nc5ccccc5[nH]4)no3)nc2c(=O)n(CCC)c1=O ZINC000073294108 563171980 /nfs/dbraw/zinc/17/19/80/563171980.db2.gz BFWGUIMAVHGBDL-UHFFFAOYSA-N 0 0 449.471 2.817 1 0 IFAFRN C=CC(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)OCc3ccccc3)CC2)cc1 ZINC000084690020 563176311 /nfs/dbraw/zinc/17/63/11/563176311.db2.gz UTOANJDVDDTCAE-UHFFFAOYSA-N 0 0 443.525 2.891 1 0 IFAFRN Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccn2c(c1)nnc2C(C)(C)NS(C)(=O)=O ZINC000084732973 563178762 /nfs/dbraw/zinc/17/87/62/563178762.db2.gz GLBGHBRMBGOVTM-UHFFFAOYSA-N 0 0 445.520 2.520 1 0 IFAFRN C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3C)CC2)cc1 ZINC000084741419 563179055 /nfs/dbraw/zinc/17/90/55/563179055.db2.gz FDPHLPHLATXLCE-UHFFFAOYSA-N 0 0 443.525 2.763 1 0 IFAFRN O[C@@](Cn1cncn1)(CN1CCN(Cc2cccc(Cl)c2)CC1)c1ccc(F)cc1F ZINC000084804838 563179874 /nfs/dbraw/zinc/17/98/74/563179874.db2.gz DYWWDCSPEYVCIX-JOCHJYFZSA-N 0 0 447.917 2.915 1 0 IFAFRN Cc1cc2c(cc1Cl)NC(=O)[C@@]2(NC(=O)CN1CCN(C)CC1)c1ccc(Cl)cc1 ZINC000095552066 563180721 /nfs/dbraw/zinc/18/07/21/563180721.db2.gz BTLACWYZZAXEDN-JOCHJYFZSA-N 0 0 447.366 2.861 1 0 IFAFRN Cc1ccc2c(c1Cl)[C@](NC(=O)CN1CCN(C)CC1)(c1ccc(Cl)cc1)C(=O)N2 ZINC000095555730 563181462 /nfs/dbraw/zinc/18/14/62/563181462.db2.gz GDOYTYFQBPWGIP-JOCHJYFZSA-N 0 0 447.366 2.861 1 0 IFAFRN O=c1nc(N2CCOCC2)cc(N(Cc2cccc3ccccc32)C[C@@H](O)C(F)(F)F)[nH]1 ZINC000095557153 563181612 /nfs/dbraw/zinc/18/16/12/563181612.db2.gz MXWJAQNSLIHCBU-GOSISDBHSA-N 0 0 448.445 2.690 1 0 IFAFRN CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc43)n2)CCOCC1 ZINC000095584151 563188506 /nfs/dbraw/zinc/18/85/06/563188506.db2.gz FMFDMLOLARMKOL-UHFFFAOYSA-N 0 0 442.541 2.512 1 0 IFAFRN Cc1cn([C@H]2CCCN(S(=O)(=O)c3cccc(Oc4ccccc4)c3)C2)c(=O)[nH]c1=O ZINC000095591940 563190450 /nfs/dbraw/zinc/19/04/50/563190450.db2.gz KEUUAZUMWNDMRG-KRWDZBQOSA-N 0 0 441.509 2.663 1 0 IFAFRN O=C(NCc1ccncc1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1ccccc1Cl ZINC000095598666 563192248 /nfs/dbraw/zinc/19/22/48/563192248.db2.gz QUQQPNIQKSAAEA-PMACEKPBSA-N 0 0 440.931 2.647 3 0 IFAFRN CC[C@@H](c1nnnn1-c1ccc2c(c1)OCCO2)N1CCN(c2ccccc2OC)CC1 ZINC000095599098 563192361 /nfs/dbraw/zinc/19/23/61/563192361.db2.gz SEXVYUBOYYSRPM-SFHVURJKSA-N 0 0 436.516 2.715 3 0 IFAFRN COc1ccc(CN2C(=O)CSC[C@@]2(C)C(=O)Nc2ccc3c(c2)OCCO3)cc1 ZINC000095600795 563192634 /nfs/dbraw/zinc/19/26/34/563192634.db2.gz QBXXXPHYWXXHFV-QFIPXVFZSA-N 0 0 428.510 2.939 3 0 IFAFRN COc1ccccc1NC(=O)N[C@H]1C=C[C@@H](CC(=O)N[C@H](C)c2ccccc2)O[C@H]1CO ZINC000095600629 563192638 /nfs/dbraw/zinc/19/26/38/563192638.db2.gz WADXMENNSPGANR-NTPMHYTDSA-N 0 0 439.512 2.769 1 0 IFAFRN COc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)c2ccccc2)c1 ZINC000095601707 563192870 /nfs/dbraw/zinc/19/28/70/563192870.db2.gz PCYKKAGGBYZDEG-VXKWHMMOSA-N 0 0 435.524 2.607 3 0 IFAFRN COC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)CN(Cc1cccn1-c1ncccn1)CCO2 ZINC000095602332 563193115 /nfs/dbraw/zinc/19/31/15/563193115.db2.gz NYBIHSAWMPFPQL-QFIPXVFZSA-N 0 0 447.539 2.799 1 0 IFAFRN CCOC(=O)c1ccc(N2CCCN(c3ccnc4sc(C(N)=O)c(N)c43)CC2)cc1 ZINC000095605243 563193966 /nfs/dbraw/zinc/19/39/66/563193966.db2.gz WBRWXEZWKFCOEA-UHFFFAOYSA-N 0 0 439.541 2.871 1 0 IFAFRN COc1ccccc1-c1cn(CC[C@H]2CC[C@@H](NC(=O)C3CCCC3)[C@@H](CO)O2)nn1 ZINC000095797011 563194569 /nfs/dbraw/zinc/19/45/69/563194569.db2.gz ITJYKBHCNFWCLH-SFGWALBWSA-N 0 0 428.533 2.559 1 0 IFAFRN COc1cc(Nc2ncnc(Nc3cccc(NS(C)(=O)=O)c3)n2)cc(OC)c1OC ZINC000096273901 563196932 /nfs/dbraw/zinc/19/69/32/563196932.db2.gz IXCXUKJDKANCHC-UHFFFAOYSA-N 0 0 446.489 2.756 1 0 IFAFRN CCN(C)C(=O)N1CCN(C(=S)SCc2cn(Cc3ccc(F)cc3)nn2)CC1 ZINC000096927391 563198102 /nfs/dbraw/zinc/19/81/02/563198102.db2.gz OATPFDWBIJXELP-UHFFFAOYSA-N 0 0 436.582 2.673 1 0 IFAFRN CC1(C)C[C@H](O)C[C@@]2(C)[C@H]1CC[C@H]1C[C@H]3C[C@]12CC[C@]3(C)O[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O ZINC000095918753 291341869 /nfs/dbraw/zinc/34/18/69/291341869.db2.gz DHEDLLKHIIIWOD-KTULUYSUSA-N 0 0 438.605 2.604 1 0 biogenic,in-vitro IFAFRN COc1cc(O)c([C@@]2(O)c3cccc(O)c3C(=O)c3c(O)cc(C)cc32)c(O)c1C(C)=O ZINC000015217320 291345452 /nfs/dbraw/zinc/34/54/52/291345452.db2.gz PPECOLGTSOQCTL-XMMPIXPASA-N 0 0 436.416 2.857 1 0 biogenic,in-vitro IFAFRN O=C1C=C[C@@H]2O[C@H](c3ccccc3)[C@@H](O[C@@H](c3ccccc3)[C@@H](O)[C@H]3CC=CC(=O)O3)[C@@H]2O1 ZINC000095911779 291351558 /nfs/dbraw/zinc/35/15/58/291351558.db2.gz PMXAPHLBNYPMGP-RHPPNAIYSA-N 0 0 448.471 2.967 1 0 biogenic,in-vitro IFAFRN Cc1nc(C=O)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=O)CC2 ZINC000003809074 132268110 /nfs/dbraw/zinc/26/81/10/132268110.db2.gz DKMLYADVVLIQTK-UHFFFAOYSA-N 0 0 425.452 2.924 1 0 IFAFRN COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(N4CCN(C)CC4)nc32)c1 ZINC000004238415 132271045 /nfs/dbraw/zinc/27/10/45/132271045.db2.gz OEVULQJWXGHHCA-UHFFFAOYSA-N 0 0 448.552 2.724 1 0 IFAFRN COc1cccc(Cn2c(=O)c(-c3ccc(F)cc3)nc3cnc(N4CCOCC4)nc32)c1 ZINC000004238920 132271239 /nfs/dbraw/zinc/27/12/39/132271239.db2.gz XLQXNJTTZLNORS-UHFFFAOYSA-N 0 0 447.470 2.886 1 0 IFAFRN Cc1cc(C)nc(N2CCC[C@@H](C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)C2)n1 ZINC000004411279 132271915 /nfs/dbraw/zinc/27/19/15/132271915.db2.gz YGRRSLVPOCGKEF-CQSZACIVSA-N 0 0 445.570 2.962 3 0 IFAFRN COc1ccc(-n2c(=O)c(-c3ccc(F)cc3)nc3cnc(N4CCOCC4)nc32)cc1 ZINC000004238798 536550025 /nfs/dbraw/zinc/55/00/25/536550025.db2.gz CVNQENILKYZNDB-UHFFFAOYSA-N 0 0 433.443 2.827 1 0 IFAFRN COC(=O)C[C@@H]1Nc2ccc(C(=O)N(C)Cc3cc4ccccc4n3C)cc2CN(C)C1=O ZINC000000602890 562918675 /nfs/dbraw/zinc/91/86/75/562918675.db2.gz SMHQHIYGXNMNCE-NRFANRHFSA-N 0 0 448.523 2.766 1 0 IFAFRN Cc1ccc2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3ccccc3)c3nnnn3c2c1 ZINC000001367327 562921398 /nfs/dbraw/zinc/92/13/98/562921398.db2.gz HEGAPMRLXAQUBN-IBGZPJMESA-N 0 0 437.525 2.956 3 0 IFAFRN COC(=O)[C@H]1CCC(=O)N1[C@@H](c1ccc(OC)cc1)c1cc(OC)c(OC)c(OC)c1 ZINC000001645062 562923655 /nfs/dbraw/zinc/92/36/55/562923655.db2.gz QAKWKFBDSZKEDA-UTKZUKDTSA-N 0 0 429.469 2.974 3 0 IFAFRN COC(=O)C(C(=O)OC)[C@H]1CC(=O)c2c(Br)sc(Br)c21 ZINC000001658690 562924152 /nfs/dbraw/zinc/92/41/52/562924152.db2.gz PKVHYYOFMBUTSA-BYPYZUCNSA-N 0 0 426.082 2.905 1 0 IFAFRN COc1c(N2C[C@H](C(F)(F)F)[C@@H](C[NH3+])C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000001904648 562925402 /nfs/dbraw/zinc/92/54/02/562925402.db2.gz FNLVMYDBCGAHSS-ZANVPECISA-N 0 0 443.397 2.756 1 0 IFAFRN C[C@@]1(c2ccccc2Cl)NC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O ZINC000002621988 562928542 /nfs/dbraw/zinc/92/85/42/562928542.db2.gz FWCMSUNKARMRMI-QFIPXVFZSA-N 0 0 442.903 2.582 3 0 IFAFRN C[C@]1(c2ccccc2Cl)NC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O ZINC000002621987 562928616 /nfs/dbraw/zinc/92/86/16/562928616.db2.gz FWCMSUNKARMRMI-JOCHJYFZSA-N 0 0 442.903 2.582 3 0 IFAFRN O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c1c(F)ccc2-c1ncon1 ZINC000003648835 562937368 /nfs/dbraw/zinc/93/73/68/562937368.db2.gz PWHYZONBXFMWNX-UHFFFAOYSA-N 0 0 447.426 2.524 1 0 IFAFRN O=C([C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc32)C1)N1CCc2ccccc21 ZINC000004143729 562942292 /nfs/dbraw/zinc/94/22/92/562942292.db2.gz UERFTSSINPQVDF-OAHLLOKOSA-N 0 0 428.539 2.681 3 0 IFAFRN CCOc1ccccc1N(CC(=O)NC(C)(C)C)C(=O)Cn1nnc(-c2ccc(C)o2)n1 ZINC000004411611 562943317 /nfs/dbraw/zinc/94/33/17/562943317.db2.gz MWRILPJPXCICPI-UHFFFAOYSA-N 0 0 440.504 2.588 3 0 IFAFRN O=S(=O)(NCCCN1CCN(c2ccccc2F)CC1)c1cccc2cccnc21 ZINC000004787634 562943539 /nfs/dbraw/zinc/94/35/39/562943539.db2.gz QXQLIYVEURRKHO-UHFFFAOYSA-N 0 0 428.533 2.865 3 0 IFAFRN CCOC(=O)N1CCC(N2C(=O)c3cc(C(=O)NC4CCCCC4)ccc3[C@@H]2O)CC1 ZINC000004940056 562943737 /nfs/dbraw/zinc/94/37/37/562943737.db2.gz RLAVJLJYOKXERO-NRFANRHFSA-N 0 0 429.517 2.817 3 0 IFAFRN C[C@H]1CCCC[C@H]1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1 ZINC000006578131 562948085 /nfs/dbraw/zinc/94/80/85/562948085.db2.gz WBWFMJXQPFMJCY-HNAYVOBHSA-N 0 0 433.574 2.667 3 0 IFAFRN COc1cc2cncc(Cc3nc4c([nH]3)n(CC(C)(C)C)c(=O)n(C)c4=O)c2cc1OC ZINC000008566316 562949612 /nfs/dbraw/zinc/94/96/12/562949612.db2.gz JRWLXSPESACIOZ-UHFFFAOYSA-N 0 0 437.500 2.626 1 0 IFAFRN O=C(CN1c2cc(C(=O)N3CCCC3)ccc2N2CCCC[C@H]2C1=O)NCc1ccccc1 ZINC000008610719 562958233 /nfs/dbraw/zinc/95/82/33/562958233.db2.gz OPYSPLQJKVUORQ-QFIPXVFZSA-N 0 0 446.551 2.945 1 0 IFAFRN Cc1cccc(NC(=O)Cn2c3ccccc3c(=O)n(Cc3ccc4c(c3)OCO4)c2=O)c1 ZINC000008648283 562960138 /nfs/dbraw/zinc/96/01/38/562960138.db2.gz ATSCEESUYQQGFS-UHFFFAOYSA-N 0 0 443.459 2.887 1 0 IFAFRN COc1cc(CCC(=O)OCC(=O)NC(=O)c2ccc(Cl)cc2)cc(OC)c1OC ZINC000009540341 562973110 /nfs/dbraw/zinc/97/31/10/562973110.db2.gz XGOJUGPZFKIFPX-UHFFFAOYSA-N 0 0 435.860 2.798 3 0 IFAFRN Cc1ccc(C(=O)NCCc2nnc3ccc(NCc4ccc5c(c4)OCO5)nn32)cc1 ZINC000009578756 562973479 /nfs/dbraw/zinc/97/34/79/562973479.db2.gz RHZAWNYSKKIJNG-UHFFFAOYSA-N 0 0 430.468 2.746 3 0 IFAFRN COc1ccc2c(c1)CCc1cnc(-n3ncc(C(=O)N[C@H]4CCOC4)c3C3CC3)nc1-2 ZINC000011839412 562979541 /nfs/dbraw/zinc/97/95/41/562979541.db2.gz RVOCAZBUPGTPRC-KRWDZBQOSA-N 0 0 431.496 2.833 1 0 IFAFRN CN(CCc1cn[nH]c1)C(=O)C[C@H]1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1 ZINC000011873085 562979579 /nfs/dbraw/zinc/97/95/79/562979579.db2.gz FVSLTJWPLHNWBI-QHCPKHFHSA-N 0 0 447.539 2.594 3 0 IFAFRN CCOC(=O)N1CCN(c2nc(CN3CCCC[C@@H]3CCO)nc3c(C)cccc32)CC1 ZINC000011976459 562980014 /nfs/dbraw/zinc/98/00/14/562980014.db2.gz YUAQLCCUDNYNBX-LJQANCHMSA-N 0 0 441.576 2.954 1 0 IFAFRN CCOC(=O)N1CCN(c2nc(CN3CCCC[C@H]3CCO)nc3c(C)cccc32)CC1 ZINC000011976468 562980099 /nfs/dbraw/zinc/98/00/99/562980099.db2.gz YUAQLCCUDNYNBX-IBGZPJMESA-N 0 0 441.576 2.954 1 0 IFAFRN COC(=O)c1cc(CNC(=O)c2cnsn2)cc(NC(=O)c2ccccc2OC)c1 ZINC000011983177 562980185 /nfs/dbraw/zinc/98/01/85/562980185.db2.gz FPEYJHAUHQANKV-UHFFFAOYSA-N 0 0 426.454 2.516 1 0 IFAFRN O=c1c2nccn2c2ccccc2n1CCNC(=S)Nc1ccc(Br)cn1 ZINC000012354056 562981229 /nfs/dbraw/zinc/98/12/29/562981229.db2.gz YOZNRICYONRPFZ-UHFFFAOYSA-N 0 0 443.330 2.793 1 0 IFAFRN COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccco1 ZINC000012479530 562982440 /nfs/dbraw/zinc/98/24/40/562982440.db2.gz RMGWZFHIQJVCSC-HNAYVOBHSA-N 0 0 444.509 2.756 3 0 IFAFRN COc1ccc([C@H](CNS(=O)(=O)c2ccc(NC(C)=O)c(OC)c2)N2CCCC2)cc1 ZINC000013138317 562985188 /nfs/dbraw/zinc/98/51/88/562985188.db2.gz TWMRTABUCVLGLY-NRFANRHFSA-N 0 0 447.557 2.778 3 0 IFAFRN CC(C)(C)NC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1nccs1 ZINC000013151131 562985427 /nfs/dbraw/zinc/98/54/27/562985427.db2.gz RZLLDODIRKVHSF-UHFFFAOYSA-N 0 0 446.529 2.534 3 0 IFAFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)[C@@H]32)OCO4)c(Cl)c(OC)c1O ZINC000013473820 562988526 /nfs/dbraw/zinc/98/85/26/562988526.db2.gz BZJLGKCNUIRGRX-TWUUUVDRSA-N 0 0 434.828 2.760 1 0 IFAFRN C/C=C\C=C\C(=O)N1C[C@@]2(CC(c3cccc(NC(=O)/C(C)=C\C)c3)=NO2)C[C@H]1C(N)=O ZINC000013478827 562989196 /nfs/dbraw/zinc/98/91/96/562989196.db2.gz HDEZDYWBJBSWFK-OBRVHYTLSA-N 0 0 436.512 2.673 3 0 IFAFRN C/C=C\C=C/C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)/C=C/CC)C3)c1 ZINC000013478983 562989221 /nfs/dbraw/zinc/98/92/21/562989221.db2.gz MFZRVIZLFDIOQP-JIUFZMQLSA-N 0 0 436.512 2.673 3 0 IFAFRN O=C(NC1(C(=O)N[C@@H]2C(=O)N[C@H]2Oc2ccccc2)CCCCC1)OCc1ccccc1 ZINC000013490373 562990236 /nfs/dbraw/zinc/99/02/36/562990236.db2.gz AOOLAAKZAJVJMI-CTNGQTDRSA-N 0 0 437.496 2.635 1 0 IFAFRN CN(C)c1ccc(-c2[nH]nc3c2C(=O)c2c-3cccc2NC(=O)CN2CCOCC2)cc1 ZINC000013492159 562990645 /nfs/dbraw/zinc/99/06/45/562990645.db2.gz DXVKJMDIJODFKP-UHFFFAOYSA-N 0 0 431.496 2.625 1 0 IFAFRN O=C(CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)N1CCCCCC1 ZINC000013544589 562992731 /nfs/dbraw/zinc/99/27/31/562992731.db2.gz AUQSHKUNFZCVLH-UHFFFAOYSA-N 0 0 438.663 2.550 3 0 IFAFRN COc1ccccc1N1CCN(CCn2nc(-c3ccccc3)c(C(C)=O)c(N)c2=O)CC1 ZINC000013558467 562993597 /nfs/dbraw/zinc/99/35/97/562993597.db2.gz HPKLBVVRBBCHTN-UHFFFAOYSA-N 0 0 447.539 2.526 1 0 IFAFRN C[NH2+][C@H](C(=O)N[C@@H](C)C(=O)N(C)[C@H](/C=C(\C)C(=O)[O-])C(C)C)C(C)(C)c1ccccc1 ZINC000013583059 562994891 /nfs/dbraw/zinc/99/48/91/562994891.db2.gz TVIHFYABUWMEFY-CRWUZUPWSA-N 0 0 431.577 2.571 1 0 IFAFRN CONC(=O)C[C@H]1c2ccccc2C(=O)N(Cc2ccc(Br)cc2F)C1=O ZINC000013601434 562996826 /nfs/dbraw/zinc/99/68/26/562996826.db2.gz RBXOGOXBJKSYMH-HNNXBMFYSA-N 0 0 435.249 2.922 1 0 IFAFRN Nc1nc(NC[C@H]2CCCN2Cc2c(F)cccc2F)nc2nc(-c3ccco3)nn21 ZINC000013612483 562998076 /nfs/dbraw/zinc/99/80/76/562998076.db2.gz YRPLILVYSXPQBM-GFCCVEGCSA-N 0 0 426.431 2.716 1 0 IFAFRN Nc1nc(NC[C@H]2CCCN2Cc2cc(F)c(F)cc2F)nc2nc(-c3ccco3)nn21 ZINC000013612486 562998098 /nfs/dbraw/zinc/99/80/98/562998098.db2.gz JLEKGSPJUIXPIU-GFCCVEGCSA-N 0 0 444.421 2.855 1 0 IFAFRN Nc1nc(NC[C@H]2CCCN2Cc2c(F)cc(F)cc2F)nc2nc(-c3ccco3)nn21 ZINC000013612494 562998129 /nfs/dbraw/zinc/99/81/29/562998129.db2.gz ZHCSPKNWHTYBEP-GFCCVEGCSA-N 0 0 444.421 2.855 1 0 IFAFRN C[C@H]1O[C@@H](n2c(Nc3ccccc3)nc3c2ncnc3N2CCc3ccccc32)[C@H](O)[C@@H]1O ZINC000013643663 562998642 /nfs/dbraw/zinc/99/86/42/562998642.db2.gz LXCXBRDVOKYSOA-DVHMWJAFSA-N 0 0 444.495 2.903 1 0 IFAFRN O=C(C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCCCCO)O1)N1CCOCC1 ZINC000013656813 562999392 /nfs/dbraw/zinc/99/93/92/562999392.db2.gz YNLIFEKUUUXABR-QFBILLFUSA-N 0 0 440.334 2.811 3 0 IFAFRN O=C1c2ccccc2C(=O)N1CCOCCN1CCN(c2nsc3ccccc32)CC1 ZINC000013745252 563003855 /nfs/dbraw/zinc/00/38/55/563003855.db2.gz ZNQUBZLVCKKPOH-UHFFFAOYSA-N 0 0 436.537 2.731 1 0 IFAFRN CCCOc1ccc(NC(=S)NC(=O)OCC)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1 ZINC000013755585 563004254 /nfs/dbraw/zinc/00/42/54/563004254.db2.gz GTJIAMAJUZVCPV-UHFFFAOYSA-N 0 0 444.517 2.864 1 0 IFAFRN NC(=O)c1cccc(CN2C(=O)N3[C@H]([C@@H]3Cc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)c1 ZINC000013782674 563006867 /nfs/dbraw/zinc/00/68/67/563006867.db2.gz SKMGKCYNGDWRTO-PTHZHQKWSA-N 0 0 441.531 2.989 1 0 IFAFRN C[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)[C@@H](C)CN1S(=O)(=O)c1cccc2ccccc21 ZINC000013804117 563008191 /nfs/dbraw/zinc/00/81/91/563008191.db2.gz MJXDBAORYYDXKE-IQUTYRLHSA-N 0 0 444.475 2.763 1 0 IFAFRN CC(C)C[C@H](NC(=O)CCSc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)O[C@H]1O ZINC000013819140 563009844 /nfs/dbraw/zinc/00/98/44/563009844.db2.gz NERMQYMDDXNPRD-SFYKDHMMSA-N 0 0 444.553 2.603 1 0 IFAFRN COc1ccccc1N1CC[NH+](CCCn2c([O-])nc3c4ccccc4[nH]c3c2=O)CC1 ZINC000013822190 563010155 /nfs/dbraw/zinc/01/01/55/563010155.db2.gz UZRVBSAZMGMVTH-UHFFFAOYSA-N 0 0 433.512 2.804 1 0 IFAFRN CC(=O)NCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1 ZINC000013832058 563011268 /nfs/dbraw/zinc/01/12/68/563011268.db2.gz NNKANQANGHLHLN-UHFFFAOYSA-N 0 0 435.524 2.786 1 0 IFAFRN CC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(C)C ZINC000013833748 563011833 /nfs/dbraw/zinc/01/18/33/563011833.db2.gz CQPKNOWRJNOBOI-MOPGFXCFSA-N 0 0 433.549 2.564 1 0 IFAFRN CCCCNS(=O)(=O)c1ccc(-n2nc(C(=O)OCC)c3c2-c2c[nH]nc2CC3)cc1 ZINC000014945840 563015373 /nfs/dbraw/zinc/01/53/73/563015373.db2.gz JUUPXCFAHCSJIF-UHFFFAOYSA-N 0 0 443.529 2.616 1 0 IFAFRN CC(=O)Nc1ccc(NC(=O)[C@H](NS(=O)(=O)c2cccc3nsnc32)C(C)C)cc1 ZINC000015935279 563018602 /nfs/dbraw/zinc/01/86/02/563018602.db2.gz QCUWHBKFEHKZTN-QGZVFWFLSA-N 0 0 447.542 2.591 3 0 IFAFRN Cc1c2c(nn1-c1ccc(C)cc1)c(N1CCC(C(=O)N3CCN(C)CC3)CC1)nnc2C ZINC000015942919 563019767 /nfs/dbraw/zinc/01/97/67/563019767.db2.gz VPGRVAQQXHHYHD-UHFFFAOYSA-N 0 0 447.587 2.731 3 0 IFAFRN CC(=O)c1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)[C@@H](C)N2CCOCC2)C3)s1 ZINC000020109534 563023645 /nfs/dbraw/zinc/02/36/45/563023645.db2.gz CBEMCKKWNKOGTB-CXAGYDPISA-N 0 0 432.517 2.897 1 0 IFAFRN COc1ccccc1[C@H]1CN(CCNC(=O)[C@@H]2CSC(=O)N2)Cc2ccccc2O1 ZINC000020212460 563024038 /nfs/dbraw/zinc/02/40/38/563024038.db2.gz PZQQPOANWRWWRM-FXAWDEMLSA-N 0 0 427.526 2.572 1 0 IFAFRN O=C1NCCN1CCN1CCN([C@H]2Cn3cccc3Sc3ccc(Cl)cc32)CC1 ZINC000022463651 563025709 /nfs/dbraw/zinc/02/57/09/563025709.db2.gz NPJJUFNUABZHLO-SFHVURJKSA-N 0 0 431.993 2.990 1 0 IFAFRN CC(C)n1c2ccccc2n(C(=O)NCCN2CCN(Cc3ccc(F)cc3)CC2)c1=O ZINC000022939338 563026735 /nfs/dbraw/zinc/02/67/35/563026735.db2.gz XXBHJFMTVZFUCA-UHFFFAOYSA-N 0 0 439.535 2.899 1 0 IFAFRN CC[NH2+]C[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(-c4nccs4)c3c2F)C1 ZINC000025963512 563027626 /nfs/dbraw/zinc/02/76/26/563027626.db2.gz MAVIDMIMQVTJOW-LLVKDONJSA-N 0 0 434.468 2.859 1 0 IFAFRN CC[NH+](CC)C[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)CCO1 ZINC000026288642 563030889 /nfs/dbraw/zinc/03/08/89/563030889.db2.gz QGJVTUIQIULLMU-AWEZNQCLSA-N 0 0 435.471 2.860 1 0 IFAFRN CC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCCC3=O)nc(N)n2)CC1 ZINC000026400967 563031827 /nfs/dbraw/zinc/03/18/27/563031827.db2.gz BFLQALILHDTZOK-UHFFFAOYSA-N 0 0 438.576 2.681 1 0 IFAFRN COCCC[C@@H](CC(=O)[O-])N1CCc2cc(OCc3ccc(C(N)=[NH2+])cc3)ccc2C1=O ZINC000026506466 563032953 /nfs/dbraw/zinc/03/29/53/563032953.db2.gz ALMYMTBIMMGZFT-IBGZPJMESA-N 0 0 439.512 2.818 1 0 IFAFRN O=c1ccc(Cl)nn1CCN1CCN(C[C@@H](O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000026637086 563034269 /nfs/dbraw/zinc/03/42/69/563034269.db2.gz MUMDNGAQWBHVJP-MRXNPFEDSA-N 0 0 431.751 2.555 1 0 IFAFRN COc1cc(OC[C@@H](O)CN2CCN(c3ccccc3SC)CC2)cc(OC)c1OC ZINC000026748729 563036507 /nfs/dbraw/zinc/03/65/07/563036507.db2.gz JLENDPAKESTKQS-KRWDZBQOSA-N 0 0 448.585 2.996 1 0 IFAFRN COc1ccccc1/C=C/C(=O)N1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1 ZINC000027408925 563041876 /nfs/dbraw/zinc/04/18/76/563041876.db2.gz MSHMCURNCQTBTP-CMDGGOBGSA-N 0 0 449.511 2.600 1 0 IFAFRN COc1ccccc1[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@@H]1[NH3+] ZINC000027417676 563042032 /nfs/dbraw/zinc/04/20/32/563042032.db2.gz VCHCNXOIPHDGLQ-QAPCUYQASA-N 0 0 438.459 2.508 1 0 IFAFRN COc1cc([C@@H]2c3cc4c(c(OC(C)=O)c3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000027654452 563045229 /nfs/dbraw/zinc/04/52/29/563045229.db2.gz HRHFCXBPZJZKOL-RQUSPXKASA-N 0 0 442.420 2.541 1 0 IFAFRN CC(=O)NC[C@H]1CN(c2ccc(-n3cc(NC(=O)OC(C)(C)C)cn3)c(F)c2)C(=O)O1 ZINC000028089391 563050343 /nfs/dbraw/zinc/05/03/43/563050343.db2.gz SJZORSJYTHEDBP-HNNXBMFYSA-N 0 0 433.440 2.820 1 0 IFAFRN CON(C=S)C[C@H]1CN(c2ccc(N3CCN(c4ccccn4)CC3)c(F)c2)C(=O)O1 ZINC000028367871 563053666 /nfs/dbraw/zinc/05/36/66/563053666.db2.gz QGBFWDJJCXCRSW-KRWDZBQOSA-N 0 0 445.520 2.693 1 0 IFAFRN C[NH2+][C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)[O-])C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 ZINC000028366459 563053683 /nfs/dbraw/zinc/05/36/83/563053683.db2.gz FJLMTHNGBKEQIW-IPMKNSEASA-N 0 0 433.593 2.651 1 0 IFAFRN O=C(c1ccncc1)N1CCc2cc(S(=O)(=O)N3C[C@H](c4ccccc4)NC3=O)ccc21 ZINC000028458283 563054849 /nfs/dbraw/zinc/05/48/49/563054849.db2.gz NULLMYNWZQLJGN-HXUWFJFHSA-N 0 0 448.504 2.740 1 0 IFAFRN CCc1c2c(nc3ccc4c(c31)C[C@@H](C)O4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC ZINC000028470923 563055577 /nfs/dbraw/zinc/05/55/77/563055577.db2.gz KRFSBASBXJUKNW-YDBLSZJJSA-N 0 0 432.476 2.965 1 0 IFAFRN CCOC(=O)N1CC[C@@H]2c3c(nc(-c4cc(OC)c(OC)c(OC)c4)[nH]c3=O)S[C@H]2C1 ZINC000028524613 563056527 /nfs/dbraw/zinc/05/65/27/563056527.db2.gz DURZBFLPZLXKKW-WFASDCNBSA-N 0 0 447.513 2.883 1 0 IFAFRN COc1cc(-c2nnc(S(=O)(=O)Cc3ccc(Cl)nc3)o2)cc(OC)c1OC ZINC000028649000 563061047 /nfs/dbraw/zinc/06/10/47/563061047.db2.gz OGQQBRPZDJNXTL-UHFFFAOYSA-N 0 0 425.850 2.785 1 0 IFAFRN C[S@@](=O)CCN1C(=O)[C@H](NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21 ZINC000028818226 563064921 /nfs/dbraw/zinc/06/49/21/563064921.db2.gz ITZHANABIRXRJA-SUMNFNSASA-N 0 0 435.958 2.949 1 0 IFAFRN Cc1cc(COc2ccc(NC(=O)CC3(C)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1 ZINC000028892543 563068470 /nfs/dbraw/zinc/06/84/70/563068470.db2.gz MGBNOWDPMVHDEX-UHFFFAOYSA-N 0 0 446.463 2.823 1 0 IFAFRN C[C@H](NC(=O)Cc1ccc2ccccc2c1)C(=O)N[C@H]1c2ccccc2C=NN(C)C1=O ZINC000028899665 563068959 /nfs/dbraw/zinc/06/89/59/563068959.db2.gz DFRGCSQJKLQXGZ-HJPURHCSSA-N 0 0 428.492 2.550 1 0 IFAFRN CC(C)C[C@H](NC(=O)Cc1cccc(F)c1)C(=O)N[C@@H]1c2ccccc2C=NN(C)C1=O ZINC000028899885 563069016 /nfs/dbraw/zinc/06/90/16/563069016.db2.gz XFMNJQXJJFEFMB-RBBKRZOGSA-N 0 0 438.503 2.563 1 0 IFAFRN C[C@@H](O)CN(C)Cc1cc2c(s1)n(C)cc(C(=O)NCc1ccc(Cl)cc1)c2=O ZINC000028901648 563069082 /nfs/dbraw/zinc/06/90/82/563069082.db2.gz SHTWNFWCUXHAJL-CYBMUJFWSA-N 0 0 433.961 2.996 1 0 IFAFRN O=C(NC[C@H]1CN(c2ccc3c(c2)CCCc2c(-c4ccno4)n[nH]c2-3)C(=O)O1)C(F)F ZINC000028949349 563069405 /nfs/dbraw/zinc/06/94/05/563069405.db2.gz JORMFBVKVNSUGG-ZDUSSCGKSA-N 0 0 443.410 2.927 1 0 IFAFRN C[C@@H]1C[C@H](C)CN(C(=O)c2cc(Br)ccc2NC(=O)NCC(=O)N(C)C)C1 ZINC000029044071 563072447 /nfs/dbraw/zinc/07/24/47/563072447.db2.gz ANYUESXJKVIZBA-BETUJISGSA-N 0 0 439.354 2.777 1 0 IFAFRN Cc1cccc2c1O[P@](=O)(OC[C@H]1C[C@@H](F)[C@@H](n3cnc4c3nc[nH]c4=O)O1)OC2 ZINC000029389805 563078891 /nfs/dbraw/zinc/07/88/91/563078891.db2.gz IYKVVAGXWCLMQP-POJUOMTCSA-N 0 0 436.336 2.788 1 0 IFAFRN Cc1cccc2c1O[P@](=O)(OC[C@H]1C[C@H](F)[C@@H](n3cnc4c3nc[nH]c4=O)O1)OC2 ZINC000029391561 563078946 /nfs/dbraw/zinc/07/89/46/563078946.db2.gz IYKVVAGXWCLMQP-PWRPRXFASA-N 0 0 436.336 2.788 1 0 IFAFRN Cc1cccc2c1O[P@](=O)(OC[C@@H]1C[C@H](F)[C@@H](n3cnc4c3nc[nH]c4=O)O1)OC2 ZINC000029391555 563079020 /nfs/dbraw/zinc/07/90/20/563079020.db2.gz IYKVVAGXWCLMQP-GWOPUDCCSA-N 0 0 436.336 2.788 1 0 IFAFRN CCOC(=O)c1cnc(-c2cccc(Br)c2)nc1NN1C(=O)C=C(C)C1=O ZINC000029396299 563079161 /nfs/dbraw/zinc/07/91/61/563079161.db2.gz XOHKOCNFVBVEEY-UHFFFAOYSA-N 0 0 431.246 2.725 1 0 IFAFRN CN(C(=O)OC(C)(C)C)[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000029399896 563079224 /nfs/dbraw/zinc/07/92/24/563079224.db2.gz PMOSFSDURALSCQ-VQTJNVASSA-N 0 0 425.529 2.677 1 0 IFAFRN CCOC(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@H](C(=O)OCC)C(=O)C[C@]1(O)c1ccccc1 ZINC000031870672 563083640 /nfs/dbraw/zinc/08/36/40/563083640.db2.gz HGAINBGRJFALTP-MTQWNXOMSA-N 0 0 440.492 2.998 1 0 IFAFRN COc1ccc2c(c1)CO[P@](=O)(OC[C@@H]1CC[C@H](n3cnc4c3ncnc4N)O1)O2 ZINC000032017113 563083996 /nfs/dbraw/zinc/08/39/96/563083996.db2.gz KIVOXFXIRSBNQB-ADPVGMCCSA-N 0 0 433.361 2.829 1 0 IFAFRN COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(C)=O ZINC000034391462 563086244 /nfs/dbraw/zinc/08/62/44/563086244.db2.gz AKGBMFQXMWKUPB-DLPLYFIVSA-N 0 0 426.421 2.835 1 0 IFAFRN O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c1c(F)cnc2-c1cnco1 ZINC000034820840 563088057 /nfs/dbraw/zinc/08/80/57/563088057.db2.gz BKTSRBTZGGUXTK-UHFFFAOYSA-N 0 0 447.426 2.524 1 0 IFAFRN CCCn1c2[nH]c(-c3cnn(Cc4c(F)cccc4F)c3)nc2c(=O)n(CCC)c1=O ZINC000035818717 563089972 /nfs/dbraw/zinc/08/99/72/563089972.db2.gz QZQKNNNGAPXOFV-UHFFFAOYSA-N 0 0 428.443 2.896 1 0 IFAFRN CCCn1c2[nH]c(-c3cnn(Cc4ccc(F)c(F)c4)c3)nc2c(=O)n(CCC)c1=O ZINC000035997817 563090622 /nfs/dbraw/zinc/09/06/22/563090622.db2.gz PFFIRNYRICYMOH-UHFFFAOYSA-N 0 0 428.443 2.896 1 0 IFAFRN COC(=O)[C@@H]1C[C@@H](N(C)C(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C ZINC000036221591 563092139 /nfs/dbraw/zinc/09/21/39/563092139.db2.gz FCIZZXSACGJLQG-MNGRFEMPSA-N 0 0 445.512 2.915 1 0 IFAFRN COc1ccc(CN2CC[C@H]3C=CC[C@@H](C(=O)NCc4cccnc4)[C@H]3C2=O)cc1OC ZINC000036382964 563094132 /nfs/dbraw/zinc/09/41/32/563094132.db2.gz VNPOPSPVZHTPDF-VIZSFHNOSA-N 0 0 435.524 2.956 1 0 IFAFRN CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)c3cc(OC)ccc3NC(=O)[C@@]12C ZINC000036387208 563094534 /nfs/dbraw/zinc/09/45/34/563094534.db2.gz DXROLRORGKHAFU-AYFLJRIOSA-N 0 0 436.464 2.791 3 0 IFAFRN CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)c3ccccc3NC(=O)[C@@]12C ZINC000036387219 563094657 /nfs/dbraw/zinc/09/46/57/563094657.db2.gz DMGPPVNQPVAUFF-AYFLJRIOSA-N 0 0 436.464 2.791 3 0 IFAFRN C[C@@H](NC(=O)c1[nH]cnc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1 ZINC000036388204 563094816 /nfs/dbraw/zinc/09/48/16/563094816.db2.gz LKFNNZJNUPGQIF-OAHLLOKOSA-N 0 0 427.505 2.594 3 0 IFAFRN CCCCN1CC(=O)N2[C@H]3c4cc(Cl)ccc4OC[C@@H]3[C@H](C(=O)OCC)[C@]2(C)C1=O ZINC000036389035 563094964 /nfs/dbraw/zinc/09/49/64/563094964.db2.gz OQLWKSCRXWJOBT-HCBXPFHNSA-N 0 0 434.920 2.812 3 0 IFAFRN O=C(Cn1ccc(NC(=O)OCc2ccccc2)nc1=O)NCc1ccc2[nH]ccc2c1 ZINC000036389494 563095075 /nfs/dbraw/zinc/09/50/75/563095075.db2.gz NKIOILUBBKRIMM-UHFFFAOYSA-N 0 0 431.452 2.790 3 0 IFAFRN CS(=O)(=O)n1c2cc(Cl)c(Cl)cc2nc1CCN1C(=O)c2ccccc2C1=O ZINC000036473796 563095420 /nfs/dbraw/zinc/09/54/20/563095420.db2.gz OBBGASGADJISLS-UHFFFAOYSA-N 0 0 438.292 2.990 1 0 IFAFRN CC(=O)O[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1 ZINC000040406447 563101345 /nfs/dbraw/zinc/10/13/45/563101345.db2.gz GSUDEUVOLMZIRK-BJKOFHAPSA-N 0 0 446.503 2.981 1 0 IFAFRN CN(CC[NH2+]CCc1ccc([O-])c2[nH]c(=O)sc21)C(=O)CCOCCc1ccccc1 ZINC000040698219 563105943 /nfs/dbraw/zinc/10/59/43/563105943.db2.gz NVQATEKCHLOWBW-UHFFFAOYSA-N 0 0 443.569 2.535 1 0 IFAFRN Nc1c(F)c(N2C[C@H]([NH3+])[C@H](c3ccccc3)C2)c(F)c2c1c(=O)c(C(=O)[O-])cn2C1CC1 ZINC000040709722 563106043 /nfs/dbraw/zinc/10/60/43/563106043.db2.gz XSGFILXQOLRWHQ-ZFWWWQNUSA-N 0 0 440.450 2.826 1 0 IFAFRN COc1cc(OC)c([C@@H]2COc3c(ccc4c3[C@H](O)[C@H](O)C(C)(C)O4)C2=O)cc1OC ZINC000040846504 563107514 /nfs/dbraw/zinc/10/75/14/563107514.db2.gz UEXMDRWEQGYGLV-JYYJXNPCSA-N 0 0 430.453 2.637 1 0 IFAFRN COc1ccc(OCCO)c(CCNC(=S)Nc2ccc(Br)cn2)c1 ZINC000040863763 563108564 /nfs/dbraw/zinc/10/85/64/563108564.db2.gz DBQCOQGCPASFBP-UHFFFAOYSA-N 0 0 426.336 2.753 1 0 IFAFRN CC(=O)c1ccccc1C[C@@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1 ZINC000040914470 563111198 /nfs/dbraw/zinc/11/11/98/563111198.db2.gz DQDBXDVDVBCLMH-ZCYQVOJMSA-N 0 0 444.531 2.950 1 0 IFAFRN COc1ccccc1N1CCN(CCN2C(=O)N[C@@H]3c4ccccc4S[C@H]3C2=O)CC1 ZINC000040937697 563113026 /nfs/dbraw/zinc/11/30/26/563113026.db2.gz JRTYMGUXHKIIRB-NHCUHLMSSA-N 0 0 438.553 2.585 1 0 IFAFRN CC(C)(C)OC(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)Oc1cncc(Cl)c1 ZINC000040951475 563114029 /nfs/dbraw/zinc/11/40/29/563114029.db2.gz QMHFICDTFZLPHF-MBNYWOFBSA-N 0 0 427.910 2.596 1 0 IFAFRN CCOC(=O)Cc1nnc2c(C(=O)N(CC)CC)c(NCC(C)C)c3cccnc3n12 ZINC000040954541 563114476 /nfs/dbraw/zinc/11/44/76/563114476.db2.gz VRFIAMGPRVSFAK-UHFFFAOYSA-N 0 0 426.521 2.933 1 0 IFAFRN CCSc1nnc(Cn2nc(-c3ccc(C)cc3)n(N)c2=O)n1-c1ccc(F)cc1 ZINC000043065316 563117817 /nfs/dbraw/zinc/11/78/17/563117817.db2.gz TVQWBTWQEIMTJG-UHFFFAOYSA-N 0 0 425.493 2.614 1 0 IFAFRN O=C(C(=O)N1CCN(C(=O)c2occc2Br)CC1)c1c[nH]c2cccc(F)c12 ZINC000045245252 563126383 /nfs/dbraw/zinc/12/63/83/563126383.db2.gz IYPXMIPOKQOBEL-UHFFFAOYSA-N 0 0 448.248 2.830 1 0 IFAFRN CCOC(=O)[C@@H](C)N1c2cc(N3C(=O)C4=C(CCCC4)C3=O)c(F)cc2O[C@@H](C)C1=O ZINC000045299139 563128984 /nfs/dbraw/zinc/12/89/84/563128984.db2.gz ZTSLFICRFROITB-NEPJUHHUSA-N 0 0 430.432 2.635 1 0 IFAFRN O=C(C(=O)N1CCN(C(=O)c2cc(F)c(F)c(F)c2F)CC1)c1c[nH]c2ccccc12 ZINC000045324052 563130782 /nfs/dbraw/zinc/13/07/82/563130782.db2.gz REUQOFLJGRBNGW-UHFFFAOYSA-N 0 0 433.361 2.892 1 0 IFAFRN COc1ccc2c(c1)SCC(=O)N2C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000045337800 563131659 /nfs/dbraw/zinc/13/16/59/563131659.db2.gz GZKLUMRJLRBGLF-HXUWFJFHSA-N 0 0 432.452 2.592 1 0 IFAFRN O=C(NC[C@@H](O)c1ccccc1)c1ccc(N2CCC3(Cc4ccccc4C3=O)CC2)nn1 ZINC000045350639 563132266 /nfs/dbraw/zinc/13/22/66/563132266.db2.gz VNTNEWYQZVBSIS-JOCHJYFZSA-N 0 0 442.519 2.966 1 0 IFAFRN Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NC[C@@H](O)c3cccnc3)nn2)CC1 ZINC000045390446 563133982 /nfs/dbraw/zinc/13/39/82/563133982.db2.gz OJLASFAHNJPVLA-JOCHJYFZSA-N 0 0 445.523 2.743 1 0 IFAFRN O=c1cc(OCCN2CCOCC2)cc2oc(-c3ccc4c(c3)OCCO4)cc(O)c1-2 ZINC000045506072 563134813 /nfs/dbraw/zinc/13/48/13/563134813.db2.gz LGWVRJNVEGULJE-UHFFFAOYSA-N 0 0 425.437 2.648 1 0 IFAFRN CC(C)Nc1nc2cc3cc(Cl)c(Cl)cc3cc2n1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000049018458 563135533 /nfs/dbraw/zinc/13/55/33/563135533.db2.gz FDNUGRXVUFPIMX-TVFCKZIOSA-N 0 0 426.300 2.928 1 0 IFAFRN COC[C@H]1C(=O)c2n[nH]cc2[C@@H](C2CC2)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000049035850 563136384 /nfs/dbraw/zinc/13/63/84/563136384.db2.gz FQLKSOWAKJHXNY-GOEBONIOSA-N 0 0 429.420 2.782 1 0 IFAFRN OC[C@H]1O[C@H](n2cnc3c2ncnc3NC2CCCCCCCCCCC2)[C@H](O)[C@@H]1O ZINC000049053850 563137064 /nfs/dbraw/zinc/13/70/64/563137064.db2.gz JOVCERVYWHVXTF-KIQACKJLSA-N 0 0 433.553 2.523 1 0 IFAFRN CC(C)CNC(=O)CC[C@H](NS(=O)(=O)c1cccc2ccccc21)C(=O)NCC(C)C ZINC000049112036 563138282 /nfs/dbraw/zinc/13/82/82/563138282.db2.gz ZGLXMRNPZDBRKN-FQEVSTJZSA-N 0 0 447.601 2.811 1 0 IFAFRN CC(C)S(=O)(=O)N[C@H]1Cc2ccc(-c3cccc(CN4CCCS4(=O)=O)c3)cc2C1 ZINC000058541495 563144191 /nfs/dbraw/zinc/14/41/91/563144191.db2.gz QFISGDWUAHNUKJ-QFIPXVFZSA-N 0 0 448.610 2.684 1 0 IFAFRN CCOC(=O)C1=C(C)N[C@@H](OC)N(CC(=O)c2ccc(OC)cc2)[C@H]1c1ccc(O)cc1 ZINC000058598912 563145678 /nfs/dbraw/zinc/14/56/78/563145678.db2.gz SZDRIMLSGMYDSU-LADGPHEKSA-N 0 0 440.496 2.997 1 0 IFAFRN CNc1nc(C)nc(N2CCC(C(=O)NCc3ccc(OC)cc3C(F)(F)F)CC2)n1 ZINC000059255388 563146423 /nfs/dbraw/zinc/14/64/23/563146423.db2.gz TZYZYEHSCMXUFK-UHFFFAOYSA-N 0 0 438.454 2.782 1 0 IFAFRN CNc1nc(C)nc(N2CCC(C(=O)NCc3ccc(F)cc3C(F)(F)F)CC2)n1 ZINC000059255390 563146448 /nfs/dbraw/zinc/14/64/48/563146448.db2.gz VOMILUPVYJHBMC-UHFFFAOYSA-N 0 0 426.418 2.912 1 0 IFAFRN O=C(NCc1cccnc1)c1cc([C@@H]2CCCCN2S(=O)(=O)c2ccccc2)on1 ZINC000061906808 563148663 /nfs/dbraw/zinc/14/86/63/563148663.db2.gz CTDJZQYBINMQBE-IBGZPJMESA-N 0 0 426.498 2.916 3 0 IFAFRN COc1cc2nc3n(c(=O)c2cc1OC)-c1ncccc1C(=O)N[C@H]3Cc1ccccc1 ZINC000061921442 563149232 /nfs/dbraw/zinc/14/92/32/563149232.db2.gz RWPHWEPJMPWLJZ-SFHVURJKSA-N 0 0 428.448 2.825 3 0 IFAFRN O=C(Nc1nnc([C@H]2C[C@H](O)[C@@H](CO)O2)s1)NC(c1ccccc1)c1ccccc1 ZINC000061928013 563150296 /nfs/dbraw/zinc/15/02/96/563150296.db2.gz FNPPVNJTUJHDNM-GVDBMIGSSA-N 0 0 426.498 2.632 3 0 IFAFRN Cc1c(C(=O)NCc2cccc(C)c2)sc(=O)n1Cc1ccc(S(C)(=O)=O)cc1 ZINC000061929017 563150408 /nfs/dbraw/zinc/15/04/08/563150408.db2.gz LXUFCDNCTJVCFI-UHFFFAOYSA-N 0 0 430.551 2.908 3 0 IFAFRN C[C@]1(C(=O)N2CCN(C(=O)c3ccco3)CC2)CCN1Cc1ccccc1OC(F)F ZINC000061930318 563150612 /nfs/dbraw/zinc/15/06/12/563150612.db2.gz GEZMNBFGRNCPBY-JOCHJYFZSA-N 0 0 433.455 2.830 3 0 IFAFRN CNC(=O)c1cn(C)c2c1CCc1cnc(NC3CCN(C(=O)c4ccccc4)CC3)nc1-2 ZINC000064511904 563153997 /nfs/dbraw/zinc/15/39/97/563153997.db2.gz VLBVJPDXCSRGGN-UHFFFAOYSA-N 0 0 444.539 2.657 1 0 IFAFRN CCOC(=O)c1cn(C2CC2)c2cc(N3CCN(c4ccccn4)CC3)c(N)cc2c1=O ZINC000064540678 563155322 /nfs/dbraw/zinc/15/53/22/563155322.db2.gz QQIARWJNVJMLPH-UHFFFAOYSA-N 0 0 433.512 2.817 1 0 IFAFRN Cc1cccc(N2C(=O)C(Cl)=C(N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)c1 ZINC000064693584 563156662 /nfs/dbraw/zinc/15/66/62/563156662.db2.gz MOSOSXSFXKOVLS-UHFFFAOYSA-N 0 0 439.899 2.865 1 0 IFAFRN O=C(CN1CCN(c2ccnc(NCCc3ccc(Cl)cc3)n2)CC1)N1CCCCC1 ZINC000071318182 563162034 /nfs/dbraw/zinc/16/20/34/563162034.db2.gz UGDOVVZYCODAOQ-UHFFFAOYSA-N 0 0 442.995 2.919 1 0 IFAFRN CCCS(=O)(=O)Nc1ccc(OC)c(C(=O)Nc2cnc3n[nH]c(OC)c3c2)c1F ZINC000072142835 563164892 /nfs/dbraw/zinc/16/48/92/563164892.db2.gz AHNLMXJLZJEFPI-UHFFFAOYSA-N 0 0 437.453 2.518 1 0 IFAFRN O=C(OCc1cc(F)cc(F)c1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O ZINC000073138816 563168814 /nfs/dbraw/zinc/16/88/14/563168814.db2.gz GIMNCTGYDFLCOU-UHFFFAOYSA-N 0 0 449.435 2.901 1 0 IFAFRN O=C(CNS(=O)(=O)NCc1cccc(Oc2ccccc2)c1)NCCc1ccccc1 ZINC000073280450 563171821 /nfs/dbraw/zinc/17/18/21/563171821.db2.gz SNYZUBCRCIUOTO-UHFFFAOYSA-N 0 0 439.537 2.762 1 0 IFAFRN CN(CCCc1ccccc1)Cc1cn(C[C@@H](O)COC(=O)NCc2ccccc2)nn1 ZINC000082150640 563173080 /nfs/dbraw/zinc/17/30/80/563173080.db2.gz NQCWWSMJXDRDBC-HSZRJFAPSA-N 0 0 437.544 2.630 1 0 IFAFRN COc1ccc(NC(=O)COc2cc3oc(=O)c(NC(C)=O)cc3cc2OC)cc1OC ZINC000084672177 563175562 /nfs/dbraw/zinc/17/55/62/563175562.db2.gz FLROUTXCGQARMR-UHFFFAOYSA-N 0 0 442.424 2.795 1 0 IFAFRN C=CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)OCc3ccccc3)CC2)cc1 ZINC000084690019 563176302 /nfs/dbraw/zinc/17/63/02/563176302.db2.gz COYVFVIKFYVYSP-UHFFFAOYSA-N 0 0 443.525 2.891 1 0 IFAFRN Cn1cc(-c2c[nH]c(=O)c(NC(=O)[C@H](Cc3ccccc3)NCc3cscn3)c2)cn1 ZINC000084713823 563177897 /nfs/dbraw/zinc/17/78/97/563177897.db2.gz YQNXDEQPYRYJGP-IBGZPJMESA-N 0 0 434.525 2.572 1 0 IFAFRN C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1 ZINC000084739190 563178863 /nfs/dbraw/zinc/17/88/63/563178863.db2.gz YLFFVZRZVCYQKV-UHFFFAOYSA-N 0 0 440.447 2.736 1 0 IFAFRN CCOC(=O)[C@@H]1CS[C@@H](c2ccccc2)N1C(=O)c1cn(CCCCCCO)nn1 ZINC000084741468 563179110 /nfs/dbraw/zinc/17/91/10/563179110.db2.gz RORMYTVAPRHRJP-ICSRJNTNSA-N 0 0 432.546 2.650 1 0 IFAFRN CCc1cc2c(nccc2-c2ccc(S(=O)(=O)NC3CCS(=O)(=O)CC3)cc2)[nH]1 ZINC000095553560 563181025 /nfs/dbraw/zinc/18/10/25/563181025.db2.gz SITLTVJDDVYTEN-UHFFFAOYSA-N 0 0 433.555 2.648 1 0 IFAFRN Cc1cc2c(cc1Cl)NC(=O)[C@@]2(NC(=O)CN1CCN(C)CC1)c1ccccc1Cl ZINC000095554427 563181262 /nfs/dbraw/zinc/18/12/62/563181262.db2.gz JEJMGRCSHMSQSA-JOCHJYFZSA-N 0 0 447.366 2.861 1 0 IFAFRN Cc1cc(CN2CCN(c3c4[nH]c(-c5cn(C)nc5C)nc4ncc3Cl)CC2)no1 ZINC000095561010 563182357 /nfs/dbraw/zinc/18/23/57/563182357.db2.gz GOTODHLHVSBWDG-UHFFFAOYSA-N 0 0 426.912 2.939 1 0 IFAFRN CC(C)Oc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(OC(C)C)O[C@H]2[C@@]1(C)F ZINC000095573212 563185041 /nfs/dbraw/zinc/18/50/41/563185041.db2.gz RPLIQXGXCXIYIQ-QOOYFGEHSA-N 0 0 445.388 2.770 1 0 IFAFRN C=CC(=O)N[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)C1 ZINC000095575492 563185709 /nfs/dbraw/zinc/18/57/09/563185709.db2.gz RUXONRXGJGKSCU-IBGZPJMESA-N 0 0 443.525 2.891 1 0 IFAFRN COC[C@H](O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cccc(Cl)c2)n1 ZINC000095577649 563186414 /nfs/dbraw/zinc/18/64/14/563186414.db2.gz HBFIQYJFDZYJOK-OAHLLOKOSA-N 0 0 426.864 2.506 1 0 IFAFRN C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCC3CCCCC3)cc2)CC1 ZINC000095577801 563186465 /nfs/dbraw/zinc/18/64/65/563186465.db2.gz VZIOBSQTAULERQ-UHFFFAOYSA-N 0 0 447.601 2.842 1 0 IFAFRN CCOC(=O)CC1=CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 ZINC000095581735 563187680 /nfs/dbraw/zinc/18/76/80/563187680.db2.gz YCHLDXAEZSCUQJ-KRWDZBQOSA-N 0 0 429.452 2.532 1 0 IFAFRN O=C(Cc1ccccn1)NCC[C@@H]1CC[C@@H](NC(=O)Nc2ccc(Cl)cc2)[C@H](CO)O1 ZINC000095599443 563192401 /nfs/dbraw/zinc/19/24/01/563192401.db2.gz JTIOTWTUDVMQPE-ZCNNSNEGSA-N 0 0 446.935 2.514 1 0 IFAFRN C[C@]1(C(=O)Nc2ccc3c(c2)OCCO3)CSCC(=O)N1CCOc1ccccc1 ZINC000095603065 563193369 /nfs/dbraw/zinc/19/33/69/563193369.db2.gz WJWPQSOZKJUPHW-JOCHJYFZSA-N 0 0 428.510 2.809 3 0 IFAFRN CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)CCC)cc3C(=O)N2C)O1 ZINC000095603440 563193471 /nfs/dbraw/zinc/19/34/71/563193471.db2.gz ASJCWGXGCFMQIX-HQRMLTQVSA-N 0 0 431.533 2.722 1 0 IFAFRN CCCNC(=O)N1CCC2(CC1)CN(C(C)=O)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 ZINC000095664310 563194324 /nfs/dbraw/zinc/19/43/24/563194324.db2.gz JSLPAFAIFVLDPF-IBGZPJMESA-N 0 0 428.533 2.525 1 0 IFAFRN CCc1ccc(Nc2cncnc2)c(C(=O)Nc2cc(-c3ccccn3)nn2CCO)n1 ZINC000096167405 563195120 /nfs/dbraw/zinc/19/51/20/563195120.db2.gz WWCIYWZWNMUYBW-UHFFFAOYSA-N 0 0 430.472 2.681 1 0 IFAFRN CNC(=O)CN1CC(Oc2cc3c(cc2OC)ncnc3Nc2cccc(Cl)c2F)C1 ZINC000096911238 563197778 /nfs/dbraw/zinc/19/77/78/563197778.db2.gz JAIRZGVAFGHMJA-UHFFFAOYSA-N 0 0 445.882 2.984 1 0 IFAFRN COc1ccc(-n2nc(CCC(=O)N3CCOCC3)cc2-c2ccc(Cl)cc2)nn1 ZINC000096928100 563198296 /nfs/dbraw/zinc/19/82/96/563198296.db2.gz WLJONGMMPQAIKJ-UHFFFAOYSA-N 0 0 427.892 2.783 1 0 IFAFRN CC(C)C1=C2[C@@H]3CC[C@H]4[C@@H]5[C@@H](O[C@@H]6OC[C@@H](O)[C@@H](O[C@@H]4O)[C@@]56O)[C@@]3(C)CC[C@@]2(C)CC1 ZINC000100776811 574418673 /nfs/dbraw/zinc/41/86/73/574418673.db2.gz FTZQOXPOWUWXJV-AHCPGBHJSA-N 0 0 434.573 2.746 1 0 endogenous,in-man IFAFRN COc1cc(CC[C@@H](C[C@@H](O)CCc2cc(OC)c(O)c(OC)c2)OCO)ccc1O ZINC000085595734 291345471 /nfs/dbraw/zinc/34/54/71/291345471.db2.gz QCYVDCCTIVWDMX-ROUUACIJSA-N 0 0 436.501 2.775 1 0 biogenic,in-vitro IFAFRN COc1ccc(-c2nc3cnc(N4CCOCC4)nc3n(CCc3ccccc3)c2=O)cc1 ZINC000004238870 132271269 /nfs/dbraw/zinc/27/12/69/132271269.db2.gz LIKFEOSVWIXPMP-UHFFFAOYSA-N 0 0 443.507 2.941 1 0 IFAFRN CC[NH2+]C[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])c4scc5n4c3c2N(C)C5)C1 ZINC000009132853 132306230 /nfs/dbraw/zinc/30/62/30/132306230.db2.gz MBDWCRQJINDTHQ-LLVKDONJSA-N 0 0 430.505 2.737 1 0 IFAFRN CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)C[C@@H]2C[C@H]3CC[C@@H]2C3)ccc1Cl ZINC000012603406 521971087 /nfs/dbraw/zinc/97/10/87/521971087.db2.gz JOLLQMKTBNRFLD-MJBXVCDLSA-N 0 0 428.938 2.898 1 0 IFAFRN Cn1c(SCC(=O)NCc2ccc(F)cc2)ncc(C(=O)Nc2ccccc2)c1=O ZINC000012236782 527082534 /nfs/dbraw/zinc/08/25/34/527082534.db2.gz VWCZZSCPYBUBRZ-UHFFFAOYSA-N 0 0 426.473 2.580 3 0 IFAFRN COc1ccc(-n2c(=O)c(-c3cccs3)nc3cnc(N4CCN(C)CC4)nc32)cc1 ZINC000004239163 536550750 /nfs/dbraw/zinc/55/07/50/536550750.db2.gz VWYYTRWPVCSDDJ-UHFFFAOYSA-N 0 0 434.525 2.665 1 0 IFAFRN COc1ccccc1N1CCN(C(=O)CCCC2=NS(=O)(=O)c3ccccc3N2)CC1 ZINC000006577909 537063564 /nfs/dbraw/zinc/06/35/64/537063564.db2.gz QDCFLPBGKWAMKE-UHFFFAOYSA-N 0 0 442.541 2.727 3 0 aggregator IFAFRN O=C(CCN1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O)OCC(=O)c1ccc(Br)cc1 ZINC000008449999 556181081 /nfs/dbraw/zinc/18/10/81/556181081.db2.gz NUTXLJRMNAMPLA-GGNLRSJOSA-N 0 0 434.286 2.596 1 0 IFAFRN COC(=O)C[C@H]1Nc2ccc(C(=O)N(C)Cc3cc4ccccc4n3C)cc2CN(C)C1=O ZINC000000589751 562918305 /nfs/dbraw/zinc/91/83/05/562918305.db2.gz SMHQHIYGXNMNCE-OAQYLSRUSA-N 0 0 448.523 2.766 1 0 IFAFRN COc1cc2c(c(C(C)C)c1)C(=O)N(COC1=C(c3ccccc3)C(=O)OC1)S2(=O)=O ZINC000000607553 562918764 /nfs/dbraw/zinc/91/87/64/562918764.db2.gz BGWUSOLMGXQVKF-UHFFFAOYSA-N 0 0 443.477 2.905 1 0 IFAFRN Cc1cc(C)n(-c2ccc(S(=O)(=O)N3CC(=O)N(c4ccccc4)C3=S)cc2)n1 ZINC000001576523 562923085 /nfs/dbraw/zinc/92/30/85/562923085.db2.gz RXIHEMAIFQWDBH-UHFFFAOYSA-N 0 0 426.523 2.812 1 0 IFAFRN COC(=O)N1[C@@H]2[C@H](C[C@@]1(C)C(=O)OC)c1ccccc1N2S(=O)(=O)c1ccccc1 ZINC000001639339 562923502 /nfs/dbraw/zinc/92/35/02/562923502.db2.gz LHLBHWPRGUKPKV-MMOPVJDHSA-N 0 0 430.482 2.709 1 0 IFAFRN COC(=O)c1c2ccccn2c(-c2cc(OC)c(Br)c(=O)o2)c1C(=O)OC ZINC000001639359 562923561 /nfs/dbraw/zinc/92/35/61/562923561.db2.gz IKSGZDAENJMMAU-UHFFFAOYSA-N 0 0 436.214 2.904 1 0 IFAFRN COC(=O)[C@H]1CCC(=O)N1[C@@H](c1ccc2c(c1)OCO2)c1cc(OC)c(OC)c(OC)c1 ZINC000001645059 562923620 /nfs/dbraw/zinc/92/36/20/562923620.db2.gz DKDFQLPOZLZRJO-VFNWGFHPSA-N 0 0 443.452 2.695 1 0 IFAFRN COc1cc([C@@H]2c3cc(OC)c(OC)c(O)c3C(=O)[C@@H]3CCC(=O)N32)cc(OC)c1OC ZINC000001654658 562923952 /nfs/dbraw/zinc/92/39/52/562923952.db2.gz RLOKLHMSZGDOPT-ORAYPTAESA-N 0 0 443.452 2.712 1 0 IFAFRN Cc1c(C(=O)N2CCC(C)CC2)sc2ncn(CC(=O)N3CCC(C)CC3)c(=O)c12 ZINC000002922620 562930555 /nfs/dbraw/zinc/93/05/55/562930555.db2.gz CENIVPJWCHWPOZ-UHFFFAOYSA-N 0 0 430.574 2.897 3 0 IFAFRN CCc1ccc(Nc2nnc(SCC(=O)NCCN3C(=O)CSC3=O)s2)cc1 ZINC000003322718 562934205 /nfs/dbraw/zinc/93/42/05/562934205.db2.gz ACIVJTXNWZWPJR-UHFFFAOYSA-N 0 0 437.572 2.748 3 0 IFAFRN O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c1c(F)c(F)c(F)c2F ZINC000003591447 562936684 /nfs/dbraw/zinc/93/66/84/562936684.db2.gz BDEQBANKDGSIBF-UHFFFAOYSA-N 0 0 433.361 2.892 1 0 IFAFRN OCCOc1cccc(-c2cc(Nc3ccc4n[nH]cc4c3)nc(N3CCOCC3)n2)c1 ZINC000003820615 562938838 /nfs/dbraw/zinc/93/88/38/562938838.db2.gz LRNVEZDSWWKBKJ-UHFFFAOYSA-N 0 0 432.484 2.971 1 0 IFAFRN CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCc1cc(OC)c(OC)c(OC)c1 ZINC000003929131 562939448 /nfs/dbraw/zinc/93/94/48/562939448.db2.gz JTUDMGXLSBMLDN-INIZCTEOSA-N 0 0 435.517 2.794 1 0 IFAFRN CC1CCN(C(=O)[C@H](NS(=O)(=O)c2cccc3nsnc32)c2ccccc2)CC1 ZINC000003959714 562940088 /nfs/dbraw/zinc/94/00/88/562940088.db2.gz VWKHFCPEISNOGQ-GOSISDBHSA-N 0 0 430.555 2.969 3 0 IFAFRN O=C(Cn1ccc(C(F)(F)F)n1)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 ZINC000004144841 562942393 /nfs/dbraw/zinc/94/23/93/562942393.db2.gz UUYVDPLCMMQQJZ-UHFFFAOYSA-N 0 0 428.392 2.612 3 0 IFAFRN CCOC(=O)N1CCC(N2C(=O)c3cc(C(=O)NC4CCCCC4)ccc3[C@H]2O)CC1 ZINC000004940055 562943724 /nfs/dbraw/zinc/94/37/24/562943724.db2.gz RLAVJLJYOKXERO-OAQYLSRUSA-N 0 0 429.517 2.817 3 0 IFAFRN COC(=O)C[C@@H](NC(=O)OCc1ccccc1)[C@@H](C(C)=O)C(=O)OCc1ccccc1 ZINC000005835500 562945044 /nfs/dbraw/zinc/94/50/44/562945044.db2.gz PSPFLYBTFUPGPA-TZIWHRDSSA-N 0 0 427.453 2.793 1 0 IFAFRN COC(=O)C[C@H](NC(=O)OCc1ccccc1)[C@@H](C(C)=O)C(=O)OCc1ccccc1 ZINC000005835510 562945049 /nfs/dbraw/zinc/94/50/49/562945049.db2.gz PSPFLYBTFUPGPA-PZJWPPBQSA-N 0 0 427.453 2.793 1 0 IFAFRN COC(=O)C(C(=O)OC)[C@@H]1CC(=O)c2c(Br)sc(Br)c21 ZINC000006018904 562945829 /nfs/dbraw/zinc/94/58/29/562945829.db2.gz PKVHYYOFMBUTSA-SCSAIBSYSA-N 0 0 426.082 2.905 1 0 IFAFRN O=C(CSc1n[nH]c(-c2ccc(S(=O)(=O)NC3CCCCC3)cc2)n1)N1CCCC1 ZINC000006552381 562947323 /nfs/dbraw/zinc/94/73/23/562947323.db2.gz YWMZXRMVTLYECI-UHFFFAOYSA-N 0 0 449.602 2.797 3 0 IFAFRN O=C(NC[C@H]1CCCO1)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1 ZINC000006577395 562947603 /nfs/dbraw/zinc/94/76/03/562947603.db2.gz GGGANVJWJLGSAX-CYBMUJFWSA-N 0 0 428.304 2.925 3 0 IFAFRN O=C(NC[C@@H]1CCCO1)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1 ZINC000006577394 562947619 /nfs/dbraw/zinc/94/76/19/562947619.db2.gz GGGANVJWJLGSAX-ZDUSSCGKSA-N 0 0 428.304 2.925 3 0 IFAFRN C[C@H]1CCCC[C@@H]1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1 ZINC000006578129 562948060 /nfs/dbraw/zinc/94/80/60/562948060.db2.gz WBWFMJXQPFMJCY-KXBFYZLASA-N 0 0 433.574 2.667 3 0 IFAFRN CCOC(=O)C1=C2C(=O)N(c3cc(C)cc(C)c3)C(=O)[C@]2(c2ccc(Cl)cc2)NN1 ZINC000008451613 562949512 /nfs/dbraw/zinc/94/95/12/562949512.db2.gz VSOVJDMDOBUTKW-VGOFRKELSA-N 0 0 425.872 2.864 3 0 IFAFRN CN1c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)Nc3ccc(F)cc3)cc2C(C)(C)C1=O ZINC000008589328 562951123 /nfs/dbraw/zinc/95/11/23/562951123.db2.gz KNGSKLJGLIVAFM-IBGZPJMESA-N 0 0 445.516 2.872 1 0 IFAFRN Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOC(=O)Nc3ccc(F)cc3)CC2)cc1 ZINC000008680061 562961425 /nfs/dbraw/zinc/96/14/25/562961425.db2.gz DBOIRMRDVWDZMC-UHFFFAOYSA-N 0 0 449.504 2.606 3 0 IFAFRN CCOC(=O)CNC(=O)O[C@@H]1C(=O)c2cc(OC)ccc2O[C@H]1c1cccc(OC)c1 ZINC000008681971 562961691 /nfs/dbraw/zinc/96/16/91/562961691.db2.gz QARGSWCMJGRLCW-LEWJYISDSA-N 0 0 429.425 2.678 1 0 IFAFRN CC(=O)O[C@@H]1CC[C@]2(C#N)[C@H]3CC[C@]4(C)[C@H]([C@@H]5C=CC(=O)O5)CC[C@]4(O)[C@@H]3CC[C@]2(O)C1 ZINC000008740224 562963818 /nfs/dbraw/zinc/96/38/18/562963818.db2.gz SHENECVDVUHQOP-NLJGXWHYSA-N 0 0 443.540 2.792 3 0 IFAFRN Cc1ccc(NC(=O)OCCN2CCN(S(=O)(=O)c3ccc(C)cc3)CCC2=O)cc1 ZINC000008801899 562964281 /nfs/dbraw/zinc/96/42/81/562964281.db2.gz FYOJSRMYWYSNDG-UHFFFAOYSA-N 0 0 445.541 2.775 3 0 IFAFRN CCOC(=O)N1CCN(C(=O)c2cccn3c(=O)c4c(nc23)sc2c4CCCC2)CC1 ZINC000009677762 562975417 /nfs/dbraw/zinc/97/54/17/562975417.db2.gz KDRYRMAYYKELFU-UHFFFAOYSA-N 0 0 440.525 2.702 3 0 IFAFRN O=C(C[C@H]1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1)NCCOc1cccnc1 ZINC000012449023 562982117 /nfs/dbraw/zinc/98/21/17/562982117.db2.gz GBFBXWIZYNCBMI-DEOSSOPVSA-N 0 0 444.535 2.634 3 0 IFAFRN C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(S(=O)(=O)NCCc2ccncc2)cc1 ZINC000013084620 562984323 /nfs/dbraw/zinc/98/43/23/562984323.db2.gz AAYBGVSEAPIDAV-CALCHBBNSA-N 0 0 437.587 2.554 3 0 IFAFRN Cn1c(=O)c2c(n(C)c1=O)NC(c1ccccc1Cl)=NC2(C(F)(F)F)C(F)(F)F ZINC000013118175 562984554 /nfs/dbraw/zinc/98/45/54/562984554.db2.gz AQNZSQBYNNZMKQ-UHFFFAOYSA-N 0 0 440.731 2.739 3 0 IFAFRN O=C(C1CCC1)N1CCC(c2nc3c(nnn3Cc3c(F)cccc3Cl)c(=O)[nH]2)CC1 ZINC000013118162 562984560 /nfs/dbraw/zinc/98/45/60/562984560.db2.gz VAURZQUWMDNFAW-UHFFFAOYSA-N 0 0 444.898 2.862 1 0 IFAFRN Cn1c(CN2CCN(Cc3ccc4c(N)ncnc4c3)C(=O)C2)nc2ccc(Cl)cc21 ZINC000013439854 562986154 /nfs/dbraw/zinc/98/61/54/562986154.db2.gz IGIWBKNHJHMYIS-UHFFFAOYSA-N 0 0 435.919 2.597 1 0 IFAFRN C/C=C/C=C\C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)/C(C)=C/C)C3)c1 ZINC000013478803 562989213 /nfs/dbraw/zinc/98/92/13/562989213.db2.gz SZSYXAMBJQHJDE-AJVJWRDQSA-N 0 0 436.512 2.673 3 0 IFAFRN C/C=C\C=C/C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)C2(C)CC2)C3)c1 ZINC000013478918 562989234 /nfs/dbraw/zinc/98/92/34/562989234.db2.gz QJTTZEMRSNNKTB-QZSBBSRZSA-N 0 0 436.512 2.507 3 0 IFAFRN NC(=O)C1CCN(CC(=O)Nc2cccc3c2C(=O)c2c-3n[nH]c2C2CCCCC2)CC1 ZINC000013492177 562990590 /nfs/dbraw/zinc/99/05/90/562990590.db2.gz SJTMBARMWBHQAM-UHFFFAOYSA-N 0 0 435.528 2.805 1 0 IFAFRN CN(C)c1ccc(-c2[nH]nc3c2C(=O)c2c-3cccc2NC(=O)CN2CCC(O)CC2)cc1 ZINC000013492160 562990681 /nfs/dbraw/zinc/99/06/81/562990681.db2.gz ITGHQSNMEJUHKF-UHFFFAOYSA-N 0 0 445.523 2.749 1 0 IFAFRN Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc(N)nc2)n1 ZINC000013527791 562991830 /nfs/dbraw/zinc/99/18/30/562991830.db2.gz OHDSMQQIKBOXTD-UHFFFAOYSA-N 0 0 448.508 2.725 1 0 IFAFRN O=C1c2ccccc2C(=O)N1CCn1c(=O)c2ccccc2c(=O)n1Cc1ccccc1 ZINC000013559963 562994130 /nfs/dbraw/zinc/99/41/30/562994130.db2.gz QQIBMZAMFFACSP-UHFFFAOYSA-N 0 0 425.444 2.508 1 0 IFAFRN NS(=O)(=O)c1ccc(NC(=O)c2c(F)c(F)cc(F)c2F)c(Br)c1 ZINC000013561057 562994250 /nfs/dbraw/zinc/99/42/50/562994250.db2.gz NQSWDDBATNLGJO-UHFFFAOYSA-N 0 0 427.173 2.905 1 0 IFAFRN Cc1cccc2c1O[P@](=O)(OC[C@@H]1C=C[C@H](n3cnc4c3nc(N)[nH]c4=O)C1)OC2 ZINC000013561140 562994302 /nfs/dbraw/zinc/99/43/02/562994302.db2.gz LHGAUFVMLCRJDH-DUVCIEFOSA-N 0 0 429.373 2.861 1 0 IFAFRN COc1ccccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)c(CO)c1 ZINC000013589020 562996204 /nfs/dbraw/zinc/99/62/04/562996204.db2.gz UHYRKCYAIABMIQ-UHFFFAOYSA-N 0 0 427.404 2.706 1 0 IFAFRN COC(=O)C1=C[C@H](OC(C)=O)[C@H](O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C ZINC000013607523 562997421 /nfs/dbraw/zinc/99/74/21/562997421.db2.gz IGQMBQQLKAUYLJ-XMTZKCFKSA-N 0 0 432.469 2.712 1 0 IFAFRN COC(=O)COc1cc2c(c3c1c(C(=O)C(N)=O)c(C)n3Cc1ccc(F)cc1)CCC2 ZINC000013608888 562997595 /nfs/dbraw/zinc/99/75/95/562997595.db2.gz SFRHPDAELMPMGD-UHFFFAOYSA-N 0 0 438.455 2.846 1 0 IFAFRN O=C(C[C@@H]1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1)NCCc1ccccn1 ZINC000013636781 562998334 /nfs/dbraw/zinc/99/83/34/562998334.db2.gz NNKTWRSHPASACV-XMMPIXPASA-N 0 0 428.536 2.798 3 0 IFAFRN O[C@@H]1CO[C@@H](n2cc(-c3ccccc3)c3c2ncnc3Nc2ccc3c(c2)OCCO3)[C@@H]1O ZINC000013674245 563000298 /nfs/dbraw/zinc/00/02/98/563000298.db2.gz DOZXAOAJOARXES-NYQDVAGCSA-N 0 0 446.463 2.864 1 0 IFAFRN CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(=O)[C@H]2SC1 ZINC000013765870 563005622 /nfs/dbraw/zinc/00/56/22/563005622.db2.gz OWJTUOWTSLZREV-JOCHJYFZSA-N 0 0 437.473 2.621 1 0 IFAFRN CN(CCC(=O)N[C@@H](CC(=O)[O-])c1ccccc1)C(=O)c1cc2cc(C(N)=[NH2+])ccc2o1 ZINC000013776137 563005860 /nfs/dbraw/zinc/00/58/60/563005860.db2.gz BKAFLTJDDHLGDJ-KRWDZBQOSA-N 0 0 436.468 2.511 1 0 IFAFRN Cc1cnc(NC(C)(C)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(N)nc1C ZINC000013781856 563006726 /nfs/dbraw/zinc/00/67/26/563006726.db2.gz GFWVZRBBUJMRSI-UHFFFAOYSA-N 0 0 434.544 2.587 1 0 IFAFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](CCCO)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000013827869 563010782 /nfs/dbraw/zinc/01/07/82/563010782.db2.gz YKJVPYSYVNFMQQ-MXXPLISTSA-N 0 0 442.464 2.929 1 0 IFAFRN CCCCc1nn([C@@H](C)CO)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013832681 563011420 /nfs/dbraw/zinc/01/14/20/563011420.db2.gz ODIKHAXFUUMWOA-INIZCTEOSA-N 0 0 433.516 2.836 1 0 IFAFRN CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccc(Br)cc2cc1C3 ZINC000013832878 563011643 /nfs/dbraw/zinc/01/16/43/563011643.db2.gz JXXYQDITBGSAMV-FQEVSTJZSA-N 0 0 427.254 2.842 1 0 IFAFRN OC[C@H]1COC[C@@H](CN2CCN(C3=Nc4ccccc4Sc4ccccc43)CC2)O1 ZINC000013861689 563012819 /nfs/dbraw/zinc/01/28/19/563012819.db2.gz FISAHGXZGIYRLA-MSOLQXFVSA-N 0 0 425.554 2.623 1 0 IFAFRN Cc1ccc(C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N1CCOCC1 ZINC000014688371 563014837 /nfs/dbraw/zinc/01/48/37/563014837.db2.gz OHUWYUPGBKXSBH-UHFFFAOYSA-N 0 0 432.586 2.962 1 0 IFAFRN CCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(Cc3nccn3C)nc2c(=O)[nH]1 ZINC000014955552 563015785 /nfs/dbraw/zinc/01/57/85/563015785.db2.gz SKPWBUIUFSHXIX-UHFFFAOYSA-N 0 0 435.488 2.930 1 0 IFAFRN CC(=O)Nc1ccc(NC(=O)[C@@H](NS(=O)(=O)c2cccc3nsnc32)C(C)C)cc1 ZINC000015935280 563018617 /nfs/dbraw/zinc/01/86/17/563018617.db2.gz QCUWHBKFEHKZTN-KRWDZBQOSA-N 0 0 447.542 2.591 3 0 IFAFRN COC(=O)c1c(OCc2ccccc2)cc(=O)n2c1CCN(Cc1cccc(C)n1)CC2 ZINC000019835995 563023173 /nfs/dbraw/zinc/02/31/73/563023173.db2.gz NXRHOIYAIOHEON-UHFFFAOYSA-N 0 0 433.508 2.976 1 0 IFAFRN Cc1cn([C@@H]2C=C[C@H](CO[P@@]3(=O)OCc4cc(Cl)ccc4O3)O2)c(=O)[nH]c1=O ZINC000025991637 563028051 /nfs/dbraw/zinc/02/80/51/563028051.db2.gz RVLRBHLDPAIIAN-YCYNLCBSSA-N 0 0 426.749 2.686 1 0 IFAFRN COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3CO[C@H](CCO)[C@@H]32)OCO4)cc(OC)c1OC ZINC000026250434 563030010 /nfs/dbraw/zinc/03/00/10/563030010.db2.gz WQFMBDQNOZXBLC-MODIDLPISA-N 0 0 444.480 2.634 1 0 IFAFRN O=c1ccc(Cl)nn1CCN1CCN(C[C@H](O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000026637080 563034267 /nfs/dbraw/zinc/03/42/67/563034267.db2.gz MUMDNGAQWBHVJP-INIZCTEOSA-N 0 0 431.751 2.555 1 0 IFAFRN CCOc1cc2cc(CO)c(CO)c(C3=CCN(CCOC)C(=O)C3)c2cc1OCC ZINC000026640978 563034354 /nfs/dbraw/zinc/03/43/54/563034354.db2.gz GYWUGVJOJQNFHF-UHFFFAOYSA-N 0 0 429.513 2.884 1 0 IFAFRN O=C([O-])c1cn(-c2ccc(F)cc2F)c2nc(N3C[C@@H]4CCC[NH2+][C@@H]4C3)c(F)cc2c1=O ZINC000026935648 563037800 /nfs/dbraw/zinc/03/78/00/563037800.db2.gz RRZDFVOTCHLZPM-APPDUMDISA-N 0 0 444.413 2.689 1 0 IFAFRN C[C@H](O)[C@H]1C(=O)N=C2Nc3ccc(OCCCC(=O)N(C)C4CCCCC4)cc3CN21 ZINC000026952351 563038144 /nfs/dbraw/zinc/03/81/44/563038144.db2.gz HCBHJNHOGXHCLR-BTYIYWSLSA-N 0 0 428.533 2.510 1 0 IFAFRN CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)N(CC)CC ZINC000027090759 563039358 /nfs/dbraw/zinc/03/93/58/563039358.db2.gz HFYOGNGOLJYRDM-OALUTQOASA-N 0 0 433.549 2.660 1 0 IFAFRN COc1cc2nc(N3CCN(C(=O)/C=C/c4sccc4C)CC3)nc(N)c2cc1OC ZINC000027412935 563041977 /nfs/dbraw/zinc/04/19/77/563041977.db2.gz NEDRFEALQZOSBC-SNAWJCMRSA-N 0 0 439.541 2.961 1 0 IFAFRN CCCS(=O)(=O)c1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N ZINC000027874409 563047772 /nfs/dbraw/zinc/04/77/72/563047772.db2.gz KDOGJERAHGLYKR-UHFFFAOYSA-N 0 0 426.477 2.842 1 0 IFAFRN C[C@H](NC(=O)Cc1cccc(O)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C ZINC000028107237 563050753 /nfs/dbraw/zinc/05/07/53/563050753.db2.gz QDWCKGBYIGMOES-JXFKEZNVSA-N 0 0 426.513 2.509 1 0 IFAFRN CC(=O)N1CCn2cc(C3=C(c4cccc5c4OCC5)C(=O)NC3=O)c3cccc(c32)C1 ZINC000028128326 563051282 /nfs/dbraw/zinc/05/12/82/563051282.db2.gz YUFANAGBOIXUIR-UHFFFAOYSA-N 0 0 427.460 2.506 1 0 IFAFRN CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(C)=O ZINC000028222514 563051714 /nfs/dbraw/zinc/05/17/14/563051714.db2.gz MOEYMSJZJSGNST-DNQXCXABSA-N 0 0 445.523 2.518 1 0 IFAFRN CCCCn1c2ncn(S(=O)(=O)c3cc(C)ccc3C)c2c(=O)n(CCCC)c1=O ZINC000028231526 563051921 /nfs/dbraw/zinc/05/19/21/563051921.db2.gz DVZGVZSJXJHOAV-UHFFFAOYSA-N 0 0 432.546 2.814 1 0 IFAFRN Cc1noc2c1c(=O)n(CCCN1CCN(c3ccccn3)CC1)nc2-c1ccccc1 ZINC000028604383 563059764 /nfs/dbraw/zinc/05/97/64/563059764.db2.gz MBKKOIUVQHETSK-UHFFFAOYSA-N 0 0 430.512 2.967 1 0 IFAFRN O=C(CCCN1CCN(C[C@H]2CC(=O)NN=C2c2ccccc2)CC1)c1ccc(F)cc1 ZINC000028701599 563061455 /nfs/dbraw/zinc/06/14/55/563061455.db2.gz CCMZORNFIBAFSX-OAQYLSRUSA-N 0 0 436.531 2.947 1 0 IFAFRN CNC(=O)c1cccnc1NCC(=O)N1CCC(Oc2ccccc2C(F)(F)F)CC1 ZINC000028704849 563061895 /nfs/dbraw/zinc/06/18/95/563061895.db2.gz HHULYCMTTKGQKM-UHFFFAOYSA-N 0 0 436.434 2.942 1 0 IFAFRN CNC(=O)c1nccnc1NCC(=O)N1CCC(Oc2c(Cl)cccc2Cl)CC1 ZINC000028704945 563061901 /nfs/dbraw/zinc/06/19/01/563061901.db2.gz CEEQUJHKPMIHJH-UHFFFAOYSA-N 0 0 438.315 2.625 1 0 IFAFRN CNC(=O)c1ncccc1NCC(=O)N1CCC(Oc2ccccc2C(F)(F)F)CC1 ZINC000028704853 563061909 /nfs/dbraw/zinc/06/19/09/563061909.db2.gz XVAYTWRBNSFEAT-UHFFFAOYSA-N 0 0 436.434 2.942 1 0 IFAFRN CN(C)C(=O)CN1C(=O)[C@@H](NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21 ZINC000028818257 563064945 /nfs/dbraw/zinc/06/49/45/563064945.db2.gz BDFSITGJCZCMTL-AWEZNQCLSA-N 0 0 430.917 2.659 1 0 IFAFRN CCS(=O)(=O)CCCn1c2ccccc2nc1Cn1c2cnccc2n(C(F)F)c1=O ZINC000028821039 563065380 /nfs/dbraw/zinc/06/53/80/563065380.db2.gz KYVJJNZSKNTRLX-UHFFFAOYSA-N 0 0 449.483 2.816 1 0 IFAFRN CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cccnc1)n2CCC(N)=O)C1CCCCC1 ZINC000028822752 563065725 /nfs/dbraw/zinc/06/57/25/563065725.db2.gz CFPKBGQZSYJRNG-UHFFFAOYSA-N 0 0 448.527 2.964 1 0 IFAFRN C[C@@H]1CN(C(=O)c2ccc3scnc3c2)CCN1S(=O)(=O)c1c[nH]c2ncccc12 ZINC000028826922 563066588 /nfs/dbraw/zinc/06/65/88/563066588.db2.gz LJOKUTFVULXIIN-CYBMUJFWSA-N 0 0 441.538 2.708 1 0 IFAFRN COc1ccc(Cl)cc1C[C@H]1CNC(=O)CN(C(=O)N[C@@H](C)c2ccccc2)C1=O ZINC000028894999 563068708 /nfs/dbraw/zinc/06/87/08/563068708.db2.gz GPEPQPOPJWAZHO-YOEHRIQHSA-N 0 0 429.904 2.937 1 0 IFAFRN O=C1NCCCC[C@@H]1N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1 ZINC000028957549 563070446 /nfs/dbraw/zinc/07/04/46/563070446.db2.gz BABVQHAUMWGULB-KRWDZBQOSA-N 0 0 436.917 2.928 1 0 IFAFRN O=C1c2c(c(N3CCCS3(=O)=O)c3cccnc3c2O)CN1Cc1ccc(F)cc1 ZINC000028979481 563071570 /nfs/dbraw/zinc/07/15/70/563071570.db2.gz MMBBJCRSMKEDSV-UHFFFAOYSA-N 0 0 427.457 2.775 1 0 IFAFRN CCCn1c(=O)c2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)[nH]c2n(C)c1=O ZINC000029055920 563073368 /nfs/dbraw/zinc/07/33/68/563073368.db2.gz BWVLVKYENDCAHC-UHFFFAOYSA-N 0 0 432.406 2.764 1 0 IFAFRN O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC(O)CC1)c1cc2cc(Cl)ccc2[nH]1 ZINC000029056809 563073470 /nfs/dbraw/zinc/07/34/70/563073470.db2.gz ADFNBTIKKFYADI-NRFANRHFSA-N 0 0 441.915 2.851 1 0 IFAFRN COc1cc2c(cc1OC)[C@@H](c1ccc(Cl)cc1)N(C(=O)C(=O)N1CCOCC1)CC2 ZINC000029124229 563074115 /nfs/dbraw/zinc/07/41/15/563074115.db2.gz HMORVVYYXCMDPD-OAQYLSRUSA-N 0 0 444.915 2.690 1 0 IFAFRN CC(C)(C)OC(=O)N[C@H](Cc1ccc(NC(=O)c2cccc(NC(N)=[NH2+])c2)cc1)C(=O)[O-] ZINC000029248751 563077261 /nfs/dbraw/zinc/07/72/61/563077261.db2.gz DIMDWQUSJSWNOO-QGZVFWFLSA-N 0 0 441.488 2.765 1 0 IFAFRN CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@](C)(Cc1ccccc1)C(N)=O ZINC000029393527 563079070 /nfs/dbraw/zinc/07/90/70/563079070.db2.gz SAUWLAWCAKJKAX-DVECYGJZSA-N 0 0 425.529 2.725 1 0 IFAFRN CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000029399893 563079287 /nfs/dbraw/zinc/07/92/87/563079287.db2.gz PMOSFSDURALSCQ-PMACEKPBSA-N 0 0 425.529 2.677 1 0 IFAFRN CC(C)(C)OC(=O)N[C@@](C)(Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000029405300 563079562 /nfs/dbraw/zinc/07/95/62/563079562.db2.gz YWNMWDMPRXDQSP-CYFREDJKSA-N 0 0 425.529 2.725 1 0 IFAFRN CC(C)Nc1nc2cc3cc(Cl)c(Cl)cc3cc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000032138687 563084122 /nfs/dbraw/zinc/08/41/22/563084122.db2.gz FDNUGRXVUFPIMX-BRSBDYLESA-N 0 0 426.300 2.928 1 0 IFAFRN Nc1ccccc1NC(=O)c1ccc(N2CCC3(CC2)C(=O)NCN3c2ccccc2)nc1 ZINC000034997318 563088682 /nfs/dbraw/zinc/08/86/82/563088682.db2.gz BMXDSXPQVASKNI-UHFFFAOYSA-N 0 0 442.523 2.849 1 0 IFAFRN COc1cc2c(c(OC)c1)[C@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1cccs1 ZINC000035920518 563090389 /nfs/dbraw/zinc/09/03/89/563090389.db2.gz DUZJHLXCAPABTB-GQIGUUNPSA-N 0 0 440.521 2.837 1 0 IFAFRN Cn1nc(C[C@H](CC(=O)[O-])c2ccc3c(c2)OCO3)cc1OCCCNC1=[NH+]CCCC1 ZINC000036269304 563092391 /nfs/dbraw/zinc/09/23/91/563092391.db2.gz MNSHWMCGPFNHKK-QGZVFWFLSA-N 0 0 442.516 2.891 1 0 IFAFRN Nc1c(F)c(N2C[C@@H](c3ccccc3)[C@H]([NH3+])C2)c(F)c2c1c(=O)c(C(=O)[O-])cn2C1CC1 ZINC000038800632 563098362 /nfs/dbraw/zinc/09/83/62/563098362.db2.gz XSGFILXQOLRWHQ-DZGCQCFKSA-N 0 0 440.450 2.826 1 0 IFAFRN CCCCNC(=O)CC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)C(=O)NCCCC ZINC000040402960 563100962 /nfs/dbraw/zinc/10/09/62/563100962.db2.gz JTWXAHVVKHHRHX-GOSISDBHSA-N 0 0 425.595 2.563 1 0 IFAFRN Cc1ccc(CN2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000040564148 563104597 /nfs/dbraw/zinc/10/45/97/563104597.db2.gz RDGBMHVGYQWFOU-QHCPKHFHSA-N 0 0 427.499 2.570 1 0 IFAFRN CC(=O)O[C@H]1C[C@@H](C(=O)N(C)C)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O ZINC000040763053 563106415 /nfs/dbraw/zinc/10/64/15/563106415.db2.gz SCFOTQFUDWXWNV-WFOQEEKOSA-N 0 0 445.512 2.915 1 0 IFAFRN COc1cc(OC)c([C@H]2COc3c(ccc4c3[C@H](O)[C@H](O)C(C)(C)O4)C2=O)cc1OC ZINC000040846502 563107499 /nfs/dbraw/zinc/10/74/99/563107499.db2.gz UEXMDRWEQGYGLV-XOJPMGEXSA-N 0 0 430.453 2.637 1 0 IFAFRN CC(=O)c1cc(C)c2c(c1)CO[P@@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)O2 ZINC000040848888 563107882 /nfs/dbraw/zinc/10/78/82/563107882.db2.gz WGKVBROTOJMXQI-KEGLGMRESA-N 0 0 448.368 2.544 1 0 IFAFRN CCC[C@H]1C(=O)N([C@@H](CCC(=O)OC)Sc2ccc(Cl)cc2)S(=O)(=O)N1C ZINC000040877869 563109592 /nfs/dbraw/zinc/10/95/92/563109592.db2.gz AITWOGXCAJAHPU-LSDHHAIUSA-N 0 0 434.967 2.899 1 0 IFAFRN O=C(C[C@@H]1NC(=O)NC1=O)N=c1scc(-c2ccccc2)n1-c1ccc(Cl)cc1 ZINC000040901293 563111035 /nfs/dbraw/zinc/11/10/35/563111035.db2.gz OXJJDJZIANPWPD-DCBSDEPNSA-N 0 0 426.885 2.885 1 0 IFAFRN COc1cc2c(cc1OS(C)(=O)=O)[nH]cc2C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000040918904 563111922 /nfs/dbraw/zinc/11/19/22/563111922.db2.gz OQYJCDSMMFAWMY-UHFFFAOYSA-N 0 0 435.454 2.772 1 0 IFAFRN Cc1cc2c(nccc2-c2ccc(S(=O)(=O)N(C)C3CCS(=O)(=O)CC3)cc2)[nH]1 ZINC000040940499 563113591 /nfs/dbraw/zinc/11/35/91/563113591.db2.gz JVYHBYVCMJECCB-UHFFFAOYSA-N 0 0 433.555 2.736 1 0 IFAFRN C[C@H](/C=C/[C@H](C)CO)[C@H]1C[C@@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000042850999 563115730 /nfs/dbraw/zinc/11/57/30/563115730.db2.gz BHGXXPKHMZXFLF-UVKCRJDQSA-N 0 0 436.633 2.739 1 0 IFAFRN C[C@H](Cc1ccc2c(c1)OS(=O)(=O)O2)[C@@H](C)Cc1ccc2c(c1)OS(=O)(=O)O2 ZINC000043076615 563118302 /nfs/dbraw/zinc/11/83/02/563118302.db2.gz MUWQYZCMBMBTKC-TXEJJXNPSA-N 0 0 426.468 2.776 1 0 IFAFRN Cc1nonc1C(=O)N[C@H]1CCCc2c1cnn2-c1ccc(NC(=O)C(F)(F)F)cc1 ZINC000045245247 563126398 /nfs/dbraw/zinc/12/63/98/563126398.db2.gz APBPQHDQKUSHHL-AWEZNQCLSA-N 0 0 434.378 2.872 1 0 IFAFRN CCOC(=O)[C@@H](CC)N1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21 ZINC000045286052 563128287 /nfs/dbraw/zinc/12/82/87/563128287.db2.gz SPIQHPCAUPKLPA-OAHLLOKOSA-N 0 0 430.432 2.637 1 0 IFAFRN C[C@@H]1Oc2ccc(NCc3ccc(Cl)c(Cl)c3)cc2N(CCNC(=O)CO)C1=O ZINC000045286203 563128312 /nfs/dbraw/zinc/12/83/12/563128312.db2.gz KVQKFFCAVDEFET-LBPRGKRZSA-N 0 0 438.311 2.828 1 0 IFAFRN CNC(=O)[C@H]1Cc2c3cccc(C)c3[nH]c2[C@@]2(N1)C(=O)Nc1ccc(OC(F)(F)F)cc12 ZINC000045323155 563130637 /nfs/dbraw/zinc/13/06/37/563130637.db2.gz NHJHKSZFYRFJIO-IIBYNOLFSA-N 0 0 444.413 2.831 1 0 IFAFRN O=C(NCCO)Nc1ccc(-c2nc3ccsc3c(N3C[C@H]4CC[C@@H](C3)O4)n2)cc1 ZINC000045349271 563132119 /nfs/dbraw/zinc/13/21/19/563132119.db2.gz VTZPAZFULIFFPW-IYBDPMFKSA-N 0 0 425.514 2.840 1 0 IFAFRN CC(=O)Oc1cc(OC(C)=O)cc(C(=O)O[C@H]2Cc3ccccc3C[C@H]2OC(C)=O)c1 ZINC000045358688 563132872 /nfs/dbraw/zinc/13/28/72/563132872.db2.gz VHWBEUHMNAVYIU-YADHBBJMSA-N 0 0 426.421 2.793 1 0 IFAFRN O=C(NC[C@@H](O)c1ccccc1)c1ccc(N2CCC3(CC2)Oc2ccccc2C3=O)nn1 ZINC000045386021 563133812 /nfs/dbraw/zinc/13/38/12/563133812.db2.gz ZVZNQIQSIUMNAS-HXUWFJFHSA-N 0 0 444.491 2.554 1 0 IFAFRN COc1cc(CN/C=C2\C(=O)NC(=O)c3ccc(Br)cc32)cc(O)c1OC ZINC000045484302 563134221 /nfs/dbraw/zinc/13/42/21/563134221.db2.gz WQLDJWGOTMSDSG-ZROIWOOFSA-N 0 0 433.258 2.573 1 0 IFAFRN CCOC(=O)c1c(NC(=O)CN2CCN(c3ccccc3)CC2)sc2c1CCN(C)C2 ZINC000049053859 563137119 /nfs/dbraw/zinc/13/71/19/563137119.db2.gz VOWQPTGGVHBWHJ-UHFFFAOYSA-N 0 0 442.585 2.673 1 0 IFAFRN OC[C@H]1C[C@@H](n2cnc3c2ncnc3SCc2ccc(Cl)cc2Cl)[C@H](O)[C@@H]1O ZINC000049784457 563139689 /nfs/dbraw/zinc/13/96/89/563139689.db2.gz TYXHQXWKPBYPDZ-NMFKLSHFSA-N 0 0 441.340 2.701 1 0 IFAFRN CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2ccn(CC(C)(C)C)n2)CC1 ZINC000060326920 563146994 /nfs/dbraw/zinc/14/69/94/563146994.db2.gz QGQLMQKKRGXLTO-VQTJNVASSA-N 0 0 434.531 2.894 1 0 IFAFRN O=C(NCc1cccnc1)c1cc([C@H]2CCCN(C(=O)c3ccc4c(c3)CCO4)C2)on1 ZINC000061905684 563148395 /nfs/dbraw/zinc/14/83/95/563148395.db2.gz VDIXWDVIXDAALM-IBGZPJMESA-N 0 0 432.480 2.954 3 0 IFAFRN COc1cccc(CN2CC[C@@]2(C)C(=O)Nc2cccc(NS(C)(=O)=O)c2)c1OC ZINC000061906133 563148483 /nfs/dbraw/zinc/14/84/83/563148483.db2.gz CXLGZOSKMBRZAJ-NRFANRHFSA-N 0 0 433.530 2.678 3 0 IFAFRN COc1cc(C(=O)N2CCCC[C@H]2c2cc(C(=O)N3CCOCC3)no2)cc(OC)c1C ZINC000061907378 563148724 /nfs/dbraw/zinc/14/87/24/563148724.db2.gz RULVMBWSXDMHAY-SFHVURJKSA-N 0 0 443.500 2.840 3 0 IFAFRN O=C(Nc1nnc([C@@H]2C[C@H](O)[C@@H](CO)O2)s1)Nc1ccc(OCc2ccccc2)cc1 ZINC000061908463 563148960 /nfs/dbraw/zinc/14/89/60/563148960.db2.gz HKQZTGHGMAJUKE-OKZBNKHCSA-N 0 0 442.497 2.944 3 0 IFAFRN CCN(CC)C(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)[C@@H](CC(=O)NC2CC2)C1 ZINC000061923570 563149568 /nfs/dbraw/zinc/14/95/68/563149568.db2.gz IDGCGFVYRFHCIN-GOSISDBHSA-N 0 0 427.545 2.855 3 0 IFAFRN COc1ccc(CN2C(=O)[C@@H](CC(=O)NCc3ccco3)CC(C(=O)N(C)C)=C2C)cc1 ZINC000061923374 563149577 /nfs/dbraw/zinc/14/95/77/563149577.db2.gz CNFVGTOFNGHETQ-GOSISDBHSA-N 0 0 439.512 2.705 3 0 IFAFRN CCN1C(=O)[C@H]2[C@H]3CN=C(SCc4ccc(Cl)cc4)N3[C@@](CC)(C(=O)OC)[C@H]2C1=O ZINC000061944621 563151047 /nfs/dbraw/zinc/15/10/47/563151047.db2.gz FGFYOOZWMDRQLO-DXEZIKHYSA-N 0 0 449.960 2.570 3 0 IFAFRN Fc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCN(C[C@H]3CCCO3)CC2)cc1 ZINC000062225013 563152197 /nfs/dbraw/zinc/15/21/97/563152197.db2.gz KMTSJTZWICQBLS-DHIUTWEWSA-N 0 0 436.535 2.747 1 0 IFAFRN CS(=O)(=O)c1ccc(S(=O)(=O)NC[C@@H](c2ccccc2)N2CCCCCC2)cc1 ZINC000064251831 563152437 /nfs/dbraw/zinc/15/24/37/563152437.db2.gz NEXATCSBJBFXDV-NRFANRHFSA-N 0 0 436.599 2.986 1 0 IFAFRN CCCCCn1cc(CN(C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C2CC2)nn1 ZINC000064394282 563152809 /nfs/dbraw/zinc/15/28/09/563152809.db2.gz PAAREALBFARKGJ-QFIPXVFZSA-N 0 0 445.518 2.890 1 0 IFAFRN CN(C)c1nc2sc3c(ncnc3NCCN3CCOCC3)c2c2c1COC(C)(C)C2 ZINC000064540184 563155246 /nfs/dbraw/zinc/15/52/46/563155246.db2.gz DITHSWKFXOPMHH-UHFFFAOYSA-N 0 0 442.589 2.901 1 0 IFAFRN CNC(=O)C(=O)[C@@H](C)NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl ZINC000064559161 563155901 /nfs/dbraw/zinc/15/59/01/563155901.db2.gz IKTYGNJRDVXHJL-SNVBAGLBSA-N 0 0 443.809 2.766 1 0 IFAFRN CC[C@@H](NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)C(=O)C(N)=O ZINC000064573785 563156460 /nfs/dbraw/zinc/15/64/60/563156460.db2.gz VMSZYKRQEOLBRN-GFCCVEGCSA-N 0 0 443.809 2.896 1 0 IFAFRN CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(=O)c1cnc2sc(C(=O)c3ccc(F)cc3)cn12 ZINC000066099710 563158080 /nfs/dbraw/zinc/15/80/80/563158080.db2.gz SIGLFFPNIYUEQG-FCGDIQPGSA-N 0 0 446.456 2.840 1 0 IFAFRN COc1ccc(S(=O)(=O)N2CCS[C@@H]2C(=O)NC2C3CC4CC(C3)CC2C4)cc1 ZINC000066258889 563160312 /nfs/dbraw/zinc/16/03/12/563160312.db2.gz PLOHHELARDKNLH-VZINHPKJSA-N 0 0 436.599 2.700 1 0 IFAFRN CCCCNc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(OCC)O[C@H]2[C@@]1(C)F ZINC000066259667 563160586 /nfs/dbraw/zinc/16/05/86/563160586.db2.gz UKCIEZPTUUUZBH-MMVPDAFWSA-N 0 0 444.404 2.806 1 0 IFAFRN COc1cc2nc([S@@](=O)Cc3nccc(OC)c3OC)[nH]c2cc1NC(=O)C1CC1 ZINC000072170742 563164929 /nfs/dbraw/zinc/16/49/29/563164929.db2.gz COHXFLTYXYEPGE-SSEXGKCCSA-N 0 0 430.486 2.640 1 0 IFAFRN COC(=O)c1nnn([C@@H]2C(=O)N(c3ccc(C)cc3)[C@@H]2/C=C/c2ccccc2)c1C(=O)OC ZINC000072177825 563166110 /nfs/dbraw/zinc/16/61/10/563166110.db2.gz UMUQJHBIGXJYSD-ZLKQTWRCSA-N 0 0 446.463 2.830 1 0 IFAFRN Cn1cnc(-c2c(Br)csc2NC(=O)CN2C(=O)CCc3ncccc32)n1 ZINC000072181730 563167345 /nfs/dbraw/zinc/16/73/45/563167345.db2.gz RDFFZPKZBXFQEF-UHFFFAOYSA-N 0 0 447.318 2.619 1 0 IFAFRN CN(CCCc1ccccc1)Cc1cn(C[C@H](O)COC(=O)NCc2ccccc2)nn1 ZINC000082150636 563173098 /nfs/dbraw/zinc/17/30/98/563173098.db2.gz NQCWWSMJXDRDBC-QHCPKHFHSA-N 0 0 437.544 2.630 1 0 IFAFRN COc1ccc(CNC2=NC(=O)C(=C3CCNC(=O)c4[nH]c(-c5ccccc5)cc43)N2)cc1 ZINC000082153803 563173494 /nfs/dbraw/zinc/17/34/94/563173494.db2.gz PRWHEVDDTCYVMS-UZYVYHOESA-N 0 0 441.491 2.811 1 0 IFAFRN CCOC(=O)c1ccc(NC(=O)c2cccnc2)c(N2CCN(c3cnccn3)CC2)c1 ZINC000084605058 563174223 /nfs/dbraw/zinc/17/42/23/563174223.db2.gz YUCVFFLWKXEKOZ-UHFFFAOYSA-N 0 0 432.484 2.627 1 0 IFAFRN CC(=O)N1CCN(c2nc3c(c(NCc4ccc(Cl)cc4)n2)CN(C(C)C)C3=O)CC1 ZINC000084605012 563174225 /nfs/dbraw/zinc/17/42/25/563174225.db2.gz ZLRNQUFXMFIXFC-UHFFFAOYSA-N 0 0 442.951 2.775 1 0 IFAFRN Cc1ccc(-c2cnc(Nc3cc(N4CCN(S(C)(=O)=O)CC4)ccn3)s2)cn1 ZINC000084605396 563174276 /nfs/dbraw/zinc/17/42/76/563174276.db2.gz QARVJXQVKYKZPA-UHFFFAOYSA-N 0 0 430.559 2.734 1 0 IFAFRN CC(C)(C)OC(=O)N1CCN(c2cnc(OCc3ccc(S(C)(=O)=O)cc3)nc2)CC1 ZINC000084732514 563178727 /nfs/dbraw/zinc/17/87/27/563178727.db2.gz ZJBKMINXKKATNV-UHFFFAOYSA-N 0 0 448.545 2.516 1 0 IFAFRN C=CC(=O)Nc1ccc(S(=O)(=O)N[C@@H]2CCN(C(=O)OCc3ccccc3)C2)cc1 ZINC000084738738 563178888 /nfs/dbraw/zinc/17/88/88/563178888.db2.gz PAVNCPWGPWLGKA-GOSISDBHSA-N 0 0 429.498 2.501 1 0 IFAFRN Cc1ccccc1Cn1c(N2CCC[C@@H]([NH3+])C2)nc2c1c(=O)n(C)c1ccc(C(=O)[O-])cc21 ZINC000095561585 563182491 /nfs/dbraw/zinc/18/24/91/563182491.db2.gz GLOBWOHBNRGVCT-GOSISDBHSA-N 0 0 445.523 2.871 1 0 IFAFRN COCC[C@@H](Oc1ncnc2c1cnn2-c1ccccc1OC)C(=O)Nc1ccc(C)cn1 ZINC000095562853 563182780 /nfs/dbraw/zinc/18/27/80/563182780.db2.gz GFGJRYIVRRQONC-LJQANCHMSA-N 0 0 448.483 2.950 1 0 IFAFRN CSCC[C@H](c1nnnn1C(C)(C)C)N1CCC2(CC1)C(=O)NCN2c1ccccc1 ZINC000095567498 563183758 /nfs/dbraw/zinc/18/37/58/563183758.db2.gz DDJNRONEUQJHFQ-GOSISDBHSA-N 0 0 443.621 2.651 3 0 IFAFRN COC[C@@H](O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cccc(Cl)c2)n1 ZINC000095577650 563186338 /nfs/dbraw/zinc/18/63/38/563186338.db2.gz HBFIQYJFDZYJOK-HNNXBMFYSA-N 0 0 426.864 2.506 1 0 IFAFRN O=C1N=C2SC([N+](=O)[O-])=CN2C2=NC(=S)N[C@H](c3ccccc3C(F)(F)F)[C@H]12 ZINC000095584826 563188613 /nfs/dbraw/zinc/18/86/13/563188613.db2.gz VDQVWCNZXOPOSI-VHSXEESVSA-N 0 0 427.389 2.670 1 0 IFAFRN COC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccccc4)cc3C(=O)N2C)O1 ZINC000095601256 563192797 /nfs/dbraw/zinc/19/27/97/563192797.db2.gz YMMCQQLHTFZNMG-DSKINZAPSA-N 0 0 438.480 2.883 1 0 IFAFRN O=C(Cc1ccccn1)NCC[C@H]1CC[C@H](NC(=O)Nc2ccc(Cl)cc2)[C@H](CO)O1 ZINC000095604563 563193703 /nfs/dbraw/zinc/19/37/03/563193703.db2.gz JTIOTWTUDVMQPE-AABGKKOBSA-N 0 0 446.935 2.514 1 0 IFAFRN NC(=O)CN1CCC(F)(COc2cccc3ccc(-c4nnc5ccccn54)nc32)CC1 ZINC000096175059 563196154 /nfs/dbraw/zinc/19/61/54/563196154.db2.gz PQACSMVQKDXJMY-UHFFFAOYSA-N 0 0 434.475 2.613 1 0 IFAFRN OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4cccnc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000096282340 563197100 /nfs/dbraw/zinc/19/71/00/563197100.db2.gz IGJJKMHUZMYSHL-VOFPXKNKSA-N 0 0 447.940 2.569 1 0 IFAFRN CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2[C@H](OC(C)=O)C(=O)[C@]2(C)[C@@H]4CC[C@]32OC4=O)C1 ZINC000096927209 563198149 /nfs/dbraw/zinc/19/81/49/563198149.db2.gz GLRAJMZTKYLLDO-BTJOPTGFSA-N 0 0 432.513 2.977 1 0 IFAFRN CC(C)C1=C2[C@H]3CC=C(CO)[C@H]4O[C@@H]5[C@@H](O)[C@H](O)CO[C@H]5O[C@@H]4[C@]3(C)CC[C@@]2(C)CC1 ZINC000085505156 291341161 /nfs/dbraw/zinc/34/11/61/291341161.db2.gz DMPGFSQMXITJPT-ZCKYJUNOSA-N 0 0 434.573 2.709 1 0 biogenic,in-vitro IFAFRN COc1cc(CCC(=O)C[C@@H](CCc2ccc(O)c(OCCO)c2)OC(C)=O)ccc1O ZINC000085595868 291345447 /nfs/dbraw/zinc/34/54/47/291345447.db2.gz VIZNCHTXGZUENQ-HXUWFJFHSA-N 0 0 446.496 2.934 1 0 biogenic,in-vitro IFAFRN C[C@@]1(O)CCC[C@@H]2c3c(cc4oc(CO)c(CCO)c(=O)c4c3OC3CCCC3)O[C@@H]21 ZINC000085594427 291347975 /nfs/dbraw/zinc/34/79/75/291347975.db2.gz RIRYOHBUQCGXCU-ZNZBMKLDSA-N 0 0 430.497 2.921 1 0 biogenic,in-vitro IFAFRN COc1ccc(-c2nc3cnc(N4CCOCC4)nc3n(Cc3cccs3)c2=O)cc1 ZINC000004238896 132271165 /nfs/dbraw/zinc/27/11/65/132271165.db2.gz CYOBABHDMPKIGL-UHFFFAOYSA-N 0 0 435.509 2.809 1 0 IFAFRN CCOC(=O)[C@@H]1CCCN(C(=O)c2sc3nc(C)nc(N4CCOCC4)c3c2C)C1 ZINC000000752904 535521627 /nfs/dbraw/zinc/52/16/27/535521627.db2.gz CJHLUADBJBMDRT-OAHLLOKOSA-N 0 0 432.546 2.560 3 0 IFAFRN Nc1nnc(SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)n1-c1ccccc1 ZINC000000624961 562918875 /nfs/dbraw/zinc/91/88/75/562918875.db2.gz QHIIMQHGRKBEBC-UHFFFAOYSA-N 0 0 428.949 2.944 3 0 IFAFRN CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(C)=O)(c3cccc(F)c3)CC2)cc1 ZINC000001344245 562921351 /nfs/dbraw/zinc/92/13/51/562921351.db2.gz PHMNIQBNUTUENB-UHFFFAOYSA-N 0 0 433.505 2.600 3 0 IFAFRN CCS(=O)(=O)CCC(=O)NCC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21 ZINC000001535882 562922577 /nfs/dbraw/zinc/92/25/77/562922577.db2.gz UNUFNTGDXWPZFI-UHFFFAOYSA-N 0 0 436.917 2.920 1 0 IFAFRN COC(=O)[C@@H]1CCC(=O)N1[C@@H](c1ccc(OC)cc1)c1cc(OC)c(OC)c(OC)c1 ZINC000001645064 562923622 /nfs/dbraw/zinc/92/36/22/562923622.db2.gz QAKWKFBDSZKEDA-UWJYYQICSA-N 0 0 429.469 2.974 3 0 IFAFRN COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCCC[C@H]1CCO ZINC000002305805 562926857 /nfs/dbraw/zinc/92/68/57/562926857.db2.gz UEMFFJCRKSGFLC-ZDUSSCGKSA-N 0 0 438.322 2.892 3 0 IFAFRN Cc1sc2c(c1C)c(=O)n(-c1ccc(F)cc1)c(=O)n2CC(=O)NCc1ccco1 ZINC000002466835 562928095 /nfs/dbraw/zinc/92/80/95/562928095.db2.gz VRCHRQJCHWUQMU-UHFFFAOYSA-N 0 0 427.457 2.879 3 0 IFAFRN COc1cc(O)c2c(c1C)C(=O)OCCCCC(=O)N[C@H](c1nc(C)no1)CSC2 ZINC000003823776 562938896 /nfs/dbraw/zinc/93/88/96/562938896.db2.gz UPDXISSKAIJRGQ-AWEZNQCLSA-N 0 0 435.502 2.832 1 0 IFAFRN COc1c2c(cc3c1[C@H](CC(=O)c1ccc(N)cc1)[C@H](C(N)=O)C(=N)O3)oc(C)cc2=O ZINC000005582344 562944308 /nfs/dbraw/zinc/94/43/08/562944308.db2.gz VRWBXMASPWFWQD-ORAYPTAESA-N 0 0 435.436 2.520 1 0 IFAFRN COC(=O)C[C@H](NC(=O)OCc1ccccc1)[C@H](C(C)=O)C(=O)OCc1ccccc1 ZINC000005835503 562945046 /nfs/dbraw/zinc/94/50/46/562945046.db2.gz PSPFLYBTFUPGPA-FPOVZHCZSA-N 0 0 427.453 2.793 1 0 IFAFRN COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3ccccn3)CC2)o1 ZINC000006577591 562947735 /nfs/dbraw/zinc/94/77/35/562947735.db2.gz BWFOEVJBINVQOD-UHFFFAOYSA-N 0 0 441.509 2.620 3 0 aggregator IFAFRN COCCn1nnnc1CN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCC1 ZINC000008582639 562949681 /nfs/dbraw/zinc/94/96/81/562949681.db2.gz RIZVYWAVIONQML-UHFFFAOYSA-N 0 0 442.520 2.535 3 0 IFAFRN Cc1ccc(CCNC(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)cc1 ZINC000008588769 562950888 /nfs/dbraw/zinc/95/08/88/562950888.db2.gz BNEHJINPKPICDH-UHFFFAOYSA-N 0 0 436.917 2.502 1 0 IFAFRN COc1cc(OC)c(OC)cc1CN1CCC[C@@H](n2cc(C(=O)N3CCCCC3)nn2)C1 ZINC000012079983 562980803 /nfs/dbraw/zinc/98/08/03/562980803.db2.gz YWOVTWYLSBKMDX-GOSISDBHSA-N 0 0 443.548 2.767 1 0 IFAFRN Cc1cc(CN(C)C(=O)C[C@H]2C(=O)NCCN2Cc2ccc(-c3ccccc3)cc2)on1 ZINC000012372925 562981806 /nfs/dbraw/zinc/98/18/06/562981806.db2.gz KJAPSDYIKFIXCC-QHCPKHFHSA-N 0 0 432.524 2.999 3 0 IFAFRN O=C(NC1CCCCC1)[C@@H](c1ccncc1)N(C[C@H]1CCCO1)C(=O)[C@@H]1CSC(=O)C1 ZINC000013116550 562984534 /nfs/dbraw/zinc/98/45/34/562984534.db2.gz LNKWBWHOWAEXJE-FBBABVLZSA-N 0 0 445.585 2.859 3 0 IFAFRN CCCCCC(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)C2(C)CC2)C3)c1 ZINC000013478699 562989189 /nfs/dbraw/zinc/98/91/89/562989189.db2.gz DPQDWEHFRSGZNY-CYFREDJKSA-N 0 0 440.544 2.955 3 0 IFAFRN C/C=C(/C)C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@H](C(N)=O)N(C(=O)c2ccccc2)C3)c1 ZINC000013478968 562989202 /nfs/dbraw/zinc/98/92/02/562989202.db2.gz DIHZUGAJTIHPPI-JYZKOAPWSA-N 0 0 446.507 2.855 3 0 IFAFRN COc1ccc(-c2[nH]nc3c2C(=O)c2c-3cccc2NC(=O)CN2CCC(CO)CC2)cc1 ZINC000013492136 562990631 /nfs/dbraw/zinc/99/06/31/562990631.db2.gz XLXZTAYYSLKIHA-UHFFFAOYSA-N 0 0 446.507 2.940 1 0 IFAFRN COc1ccc(-c2[nH]nc3c2C(=O)c2c-3cccc2NC(=O)NN2CCN(C)CC2)cc1 ZINC000013492145 562990675 /nfs/dbraw/zinc/99/06/75/562990675.db2.gz ZBSWOVCMSGDLDX-UHFFFAOYSA-N 0 0 432.484 2.581 1 0 IFAFRN Nc1ncc(OCc2ccc(OCCCCN3C(=O)c4ccccc4C3=O)cc2)c(N)n1 ZINC000013532507 562992172 /nfs/dbraw/zinc/99/21/72/562992172.db2.gz FQBOXGPZSPTXDC-UHFFFAOYSA-N 0 0 433.468 2.675 1 0 IFAFRN CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCC(N)=O)CCCC3)C(=O)N2 ZINC000013588482 562995999 /nfs/dbraw/zinc/99/59/99/562995999.db2.gz YAAKXNXVUNFSPT-ATVHPVEESA-N 0 0 427.526 2.598 1 0 IFAFRN CONC(=O)C[C@@H]1c2ccccc2C(=O)N(Cc2ccc(Br)cc2F)C1=O ZINC000013601436 562996812 /nfs/dbraw/zinc/99/68/12/562996812.db2.gz RBXOGOXBJKSYMH-OAHLLOKOSA-N 0 0 435.249 2.922 1 0 IFAFRN CCCCS(=O)(=O)N[C@H](CC(=O)[O-])Cc1ccc(OCCCC2CC[NH2+]CC2)cc1 ZINC000013738130 563002743 /nfs/dbraw/zinc/00/27/43/563002743.db2.gz KNHAFBVTSZFRPS-FQEVSTJZSA-N 0 0 440.606 2.951 1 0 IFAFRN CCNC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cccc2ccccc21 ZINC000013759600 563004780 /nfs/dbraw/zinc/00/47/80/563004780.db2.gz XWPMWIRSEUHFET-SFTDATJTSA-N 0 0 439.556 2.513 1 0 IFAFRN CCC[C@@H](NC(=O)c1ccc(C(N)=[NH2+])cc1)C(C)(C)C(=O)N1CCC(CC(=O)[O-])CC1 ZINC000013779855 563006214 /nfs/dbraw/zinc/00/62/14/563006214.db2.gz ZFSXCHHVEXOSLC-GOSISDBHSA-N 0 0 430.549 2.609 1 0 IFAFRN C[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CCN1C(=O)c1ccc(C(=O)c2ccccc2)cc1 ZINC000013804080 563008200 /nfs/dbraw/zinc/00/82/00/563008200.db2.gz DOIKJELPDLOURI-IVZQSRNASA-N 0 0 448.441 2.904 1 0 IFAFRN COC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(C)n(CCN2CCOCC2)c2ccccc21 ZINC000013817270 563009564 /nfs/dbraw/zinc/00/95/64/563009564.db2.gz BIGBNLVWLAWOLK-QFIPXVFZSA-N 0 0 449.551 2.796 1 0 IFAFRN CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(C)C ZINC000013833749 563011846 /nfs/dbraw/zinc/01/18/46/563011846.db2.gz CQPKNOWRJNOBOI-OALUTQOASA-N 0 0 433.549 2.564 1 0 IFAFRN CC(=O)Nc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1ccncc1)C(=O)N3CC2 ZINC000013835625 563012161 /nfs/dbraw/zinc/01/21/61/563012161.db2.gz LZXIKYNEHKHNCH-QHCPKHFHSA-N 0 0 439.475 2.536 1 0 IFAFRN CCOC(=O)/C=C1\CN(Cc2cc(OC)c(OC)c(OC)c2)S(=O)(=O)c2ccccc21 ZINC000015934993 563018516 /nfs/dbraw/zinc/01/85/16/563018516.db2.gz XOAIDSPAPGQSTE-FOWTUZBSSA-N 0 0 447.509 2.863 3 0 IFAFRN COC(=O)N1[C@@H]2[C@@H](C[C@@]1(C)C(=O)OC)c1ccccc1N2S(=O)(=O)c1ccccc1 ZINC000017249336 563021808 /nfs/dbraw/zinc/02/18/08/563021808.db2.gz LHLBHWPRGUKPKV-MDKPJZGXSA-N 0 0 430.482 2.709 1 0 IFAFRN O=C(Nc1ccc(Cl)cc1)OCCn1nnnc1[C@@H](c1ccccc1)N1CCOCC1 ZINC000020037779 563023501 /nfs/dbraw/zinc/02/35/01/563023501.db2.gz FHUVGNKIGBLKCO-LJQANCHMSA-N 0 0 442.907 2.997 3 0 IFAFRN O=C(NCCN1CCOCC1)C1CCN(c2ncnc3c2sc2cccc(F)c23)CC1 ZINC000020415123 563024710 /nfs/dbraw/zinc/02/47/10/563024710.db2.gz KOHWNGMMGLSWMT-UHFFFAOYSA-N 0 0 443.548 2.648 3 0 IFAFRN COC(=O)[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000022454056 563025561 /nfs/dbraw/zinc/02/55/61/563025561.db2.gz FZEKBTQTBQVMTK-NRFANRHFSA-N 0 0 427.932 2.589 1 0 IFAFRN COc1ccc(/C=C/C(=O)N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)CC2)cc1 ZINC000025963811 563027722 /nfs/dbraw/zinc/02/77/22/563027722.db2.gz SXZDDXORUMVOLG-RMKNXTFCSA-N 0 0 449.511 2.600 1 0 IFAFRN CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](OCCc3ccccc3)[C@H]2SC1 ZINC000026500646 563032784 /nfs/dbraw/zinc/03/27/84/563032784.db2.gz DXCNNMBUZIQBEA-AZUAARDMSA-N 0 0 433.526 2.688 1 0 IFAFRN O=S(=O)(c1ccc(N2CCOCC2)cc1)N(CCc1ccccc1F)Cc1c[nH]cn1 ZINC000026661039 563035023 /nfs/dbraw/zinc/03/50/23/563035023.db2.gz SSPOEJNIXCJANS-UHFFFAOYSA-N 0 0 444.532 2.819 1 0 IFAFRN COC(=O)/C(=C/Cn1c(=O)c(NC(=O)OCc2ccccc2)cnc1-c1ccccc1)CO ZINC000027102618 563039655 /nfs/dbraw/zinc/03/96/55/563039655.db2.gz LIRKKNJPAWDJLB-XDHOZWIPSA-N 0 0 449.463 2.751 1 0 IFAFRN CCO[C@H]1c2c(nc3ccc(O)cc3c2CC)-c2cc3c(c(=O)n21)COC(=O)[C@]3(O)CC ZINC000027192893 563040414 /nfs/dbraw/zinc/04/04/14/563040414.db2.gz YRMLKLVDUZLNSL-UPVQGACJSA-N 0 0 436.464 2.883 1 0 IFAFRN Cc1cc(C)cc(S(=O)(=O)c2c3cc(Cl)ccc3[nH]c2C(=O)N[C@@H](C)C(N)=O)c1 ZINC000027307253 563041265 /nfs/dbraw/zinc/04/12/65/563041265.db2.gz UDJDZBKDACDLLY-LBPRGKRZSA-N 0 0 433.917 2.875 1 0 IFAFRN O=S(=O)(c1ccc(-c2ccnc(Nc3ccc(F)c(F)c3)n2)cc1)N1CCNCC1 ZINC000027406382 563041778 /nfs/dbraw/zinc/04/17/78/563041778.db2.gz UCALGAJMXMXUOX-UHFFFAOYSA-N 0 0 431.468 2.759 1 0 IFAFRN [NH3+][C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@@H]1c1ccc(O)cc1 ZINC000027412812 563041949 /nfs/dbraw/zinc/04/19/49/563041949.db2.gz YLEJQHLTZCZLCP-CRAIPNDOSA-N 0 0 441.434 2.950 1 0 IFAFRN COc1cc2c(cc1Br)[C@@H]1C[C@@H]3[C@H](CCCN3S(C)(=O)=O)CN1CC2 ZINC000027851481 563047299 /nfs/dbraw/zinc/04/72/99/563047299.db2.gz QYEXYOUREGOEJA-XYPHTWIQSA-N 0 0 429.380 2.801 1 0 IFAFRN CC(C)(C)OC(=O)N1C[C@H](n2cc(-c3ccc(O)cc3)c3c2ncnc3N)C[C@@H]1CO ZINC000027990988 563048984 /nfs/dbraw/zinc/04/89/84/563048984.db2.gz XTBKOSKTJJXBTP-HUUCEWRRSA-N 0 0 425.489 2.929 1 0 IFAFRN Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN3CCOCC3)ccc21 ZINC000028526188 563056882 /nfs/dbraw/zinc/05/68/82/563056882.db2.gz SXLQSQMKOYVAAW-UHFFFAOYSA-N 0 0 425.916 2.954 1 0 IFAFRN O=C1CCCN1CCCNc1ncccc1-c1nc(Nc2ccc3c(c2)OCCO3)n[nH]1 ZINC000028564280 563057831 /nfs/dbraw/zinc/05/78/31/563057831.db2.gz XSGOLIKFHAQXPQ-UHFFFAOYSA-N 0 0 435.488 2.806 1 0 IFAFRN COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)c3c(C)onc3-c3ccccc3Cl)[C@H]2SC1(C)C ZINC000028754725 563063334 /nfs/dbraw/zinc/06/33/34/563063334.db2.gz SXMINDUFMFBCLB-RVKKMQEKSA-N 0 0 449.916 2.637 1 0 IFAFRN O=C(NCCCn1ccnc1)OC[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000028816477 563064533 /nfs/dbraw/zinc/06/45/33/563064533.db2.gz OHFJICWVVWUTLZ-KRWDZBQOSA-N 0 0 440.953 2.896 1 0 IFAFRN [NH3+][C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@H]1c1ccc(F)cc1 ZINC000028823761 563065980 /nfs/dbraw/zinc/06/59/80/563065980.db2.gz GWMPMXXJEAVCDZ-YJBOKZPZSA-N 0 0 426.423 2.639 1 0 IFAFRN CC(C)C[C@H](NC(=O)Cc1ccccc1F)C(=O)N[C@H]1c2ccccc2C=NN(C)C1=O ZINC000028899900 563069025 /nfs/dbraw/zinc/06/90/25/563069025.db2.gz OOBIJSQKFMWPBV-UNMCSNQZSA-N 0 0 438.503 2.563 1 0 IFAFRN O=c1[nH]c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2c(=O)n1CC1CC1 ZINC000029037301 563071585 /nfs/dbraw/zinc/07/15/85/563071585.db2.gz MEVIOSZNKOHQTG-UHFFFAOYSA-N 0 0 430.390 2.754 1 0 IFAFRN CCCn1c(=O)c2nc(-c3cnn(-c4ccc(C(F)(F)F)nc4)c3)[nH]c2n(CC)c1=O ZINC000029056576 563073502 /nfs/dbraw/zinc/07/35/02/563073502.db2.gz NEWRGCNLXGPNIV-UHFFFAOYSA-N 0 0 433.394 2.583 1 0 IFAFRN C[C@H]([C@](O)(Cn1cncn1)c1ccc(F)cc1F)S(=O)(=O)CCCCCCCCO ZINC000029244630 563077177 /nfs/dbraw/zinc/07/71/77/563077177.db2.gz YGOYPBDVLQNBON-OXQOHEQNSA-N 0 0 445.532 2.580 1 0 IFAFRN COc1ccc(NC(=O)C[C@H]2CCc3cc(Br)cc4[nH]c(=O)c(=O)n2c34)cc1 ZINC000029327363 563078003 /nfs/dbraw/zinc/07/80/03/563078003.db2.gz ZMQKGIWFNQBKSX-CQSZACIVSA-N 0 0 444.285 2.977 1 0 IFAFRN COCO[C@@H]1CC(=O)O[C@H](C)[C@H](C)C(=O)O[C@@H](C(C)C)C(=O)N(C)[C@H]1Cc1ccccc1 ZINC000029331471 563078096 /nfs/dbraw/zinc/07/80/96/563078096.db2.gz RUUILPBPMVBRRX-ASTLDXIKSA-N 0 0 449.544 2.585 1 0 IFAFRN CCOc1ccc(-c2ccc(OC[C@H](CN3C(=O)NC(C)(C)C3=O)N(O)C=O)cc2)cc1 ZINC000029328302 563078101 /nfs/dbraw/zinc/07/81/01/563078101.db2.gz GTNUMHYGLZBCGR-SFHVURJKSA-N 0 0 441.484 2.678 1 0 IFAFRN CN(C(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](Cc1ccccc1)C(N)=O ZINC000029393625 563079098 /nfs/dbraw/zinc/07/90/98/563079098.db2.gz DABGQNDZZXUUFS-WOJBJXKFSA-N 0 0 425.529 2.677 1 0 IFAFRN CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O ZINC000029402538 563079377 /nfs/dbraw/zinc/07/93/77/563079377.db2.gz PMOSFSDURALSCQ-UXHICEINSA-N 0 0 425.529 2.677 1 0 IFAFRN C[C@@H](O)C(=O)OCO/C(c1cccs1)=C1\c2cc(F)c(Cl)cc2N(C(N)=O)C1=O ZINC000029470249 563080581 /nfs/dbraw/zinc/08/05/81/563080581.db2.gz JEWVUZWESNTJCE-AWZIEEHFSA-N 0 0 440.836 2.732 1 0 IFAFRN O=C(NCCC1CC1)c1ccc(N2CCN(C(=O)c3cc(F)ccc3Cl)CC2)nn1 ZINC000034565828 563086399 /nfs/dbraw/zinc/08/63/99/563086399.db2.gz LMLXNRYGWLSELC-UHFFFAOYSA-N 0 0 431.899 2.761 1 0 IFAFRN CCCC[C@H](O)CCC(=O)O[C@@H]1[C@@H](C)[C@@H]2OC(=O)[C@H](C)[C@H](OC(C)=O)[C@@]2(C)O[C@H]1C ZINC000034636491 563086684 /nfs/dbraw/zinc/08/66/84/563086684.db2.gz IYTJBDCGCIESLE-SPVCLDLCSA-N 0 0 428.522 2.536 1 0 IFAFRN O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c1c(F)cnc2-c1ncco1 ZINC000034820830 563088061 /nfs/dbraw/zinc/08/80/61/563088061.db2.gz IZRBUYMJJJICFD-UHFFFAOYSA-N 0 0 447.426 2.524 1 0 IFAFRN CCOC(=O)c1c(SC)nn2c1nnn(-c1ccc(Cl)c(C(F)(F)F)c1)c2=O ZINC000035245073 563089508 /nfs/dbraw/zinc/08/95/08/563089508.db2.gz NHSSYSPNPUTJDX-UHFFFAOYSA-N 0 0 433.799 2.846 1 0 IFAFRN NC(=O)c1ccccc1OCc1cccc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)c1 ZINC000035801259 563089921 /nfs/dbraw/zinc/08/99/21/563089921.db2.gz AKPOXCRWIFVINR-UHFFFAOYSA-N 0 0 435.524 2.839 1 0 IFAFRN CCC(=O)N[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O ZINC000036221586 563092121 /nfs/dbraw/zinc/09/21/21/563092121.db2.gz XIFKPFWFJRCLFX-ZWLNRFIDSA-N 0 0 445.512 2.963 1 0 IFAFRN Cn1nc(C[C@@H](CC(=O)[O-])c2ccc3c(c2)OCO3)cc1OCCCNC1=[NH+]CCCC1 ZINC000036269299 563092392 /nfs/dbraw/zinc/09/23/92/563092392.db2.gz MNSHWMCGPFNHKK-KRWDZBQOSA-N 0 0 442.516 2.891 1 0 IFAFRN CNC(=O)c1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)n1 ZINC000036348641 563093016 /nfs/dbraw/zinc/09/30/16/563093016.db2.gz CFVFPPBLSQGGFD-UHFFFAOYSA-N 0 0 434.456 2.945 1 0 IFAFRN Cc1ccc(CN2C(=O)[C@@H](C)Nc3ncnc(N4CCN(c5ccccn5)CC4)c32)cc1 ZINC000036382458 563094027 /nfs/dbraw/zinc/09/40/27/563094027.db2.gz YUSNTAVQQIXIQO-GOSISDBHSA-N 0 0 429.528 2.854 3 0 IFAFRN COc1ccc(CN2C(=O)[C@H](Cc3ccccc3)Nc3ncnc(N4CCOCC4)c32)cc1 ZINC000036382451 563094040 /nfs/dbraw/zinc/09/40/40/563094040.db2.gz IMRWGSMJDRWFMR-NRFANRHFSA-N 0 0 445.523 2.892 3 0 IFAFRN CC[NH2+]C[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)C1 ZINC000038841021 563098416 /nfs/dbraw/zinc/09/84/16/563098416.db2.gz VJYQAJRYRDRRCI-LBPRGKRZSA-N 0 0 446.429 2.937 1 0 IFAFRN Cc1c(N2C[C@H]3[C@@H](C2)CC[C@H]2C[C@]23[NH3+])c(F)c(N)c2c(=O)c(C(=O)[O-])cn([C@@H]3C[C@@H]3F)c12 ZINC000038941060 563098647 /nfs/dbraw/zinc/09/86/47/563098647.db2.gz MQSJWSMNALARNP-YXKLKYLKSA-N 0 0 444.482 2.576 1 0 IFAFRN CCCN1COc2ccc3nc4c(cc3c2C1)Cn1c-4cc2c(c1=O)COC(=O)[C@]2(O)CC ZINC000040835178 563107124 /nfs/dbraw/zinc/10/71/24/563107124.db2.gz SHVGODKUBFQSKG-VWLOTQADSA-N 0 0 447.491 2.642 1 0 IFAFRN COc1cc(Nc2nc(NCc3ccc(CO)cc3)n3ccnc3c2C(N)=O)cc(OC)c1 ZINC000040919255 563112111 /nfs/dbraw/zinc/11/21/11/563112111.db2.gz MQPRYPLDZSYDOO-UHFFFAOYSA-N 0 0 448.483 2.693 1 0 IFAFRN CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccno1)n2CCC(N)=O ZINC000040937896 563113044 /nfs/dbraw/zinc/11/30/44/563113044.db2.gz GJFNMUWEVMCZTD-UHFFFAOYSA-N 0 0 438.488 2.695 1 0 IFAFRN COC(=O)[C@@H]1C(CO)=Cc2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3 ZINC000040938550 563113218 /nfs/dbraw/zinc/11/32/18/563113218.db2.gz KKQMQYZIOMFSMC-NHCUHLMSSA-N 0 0 428.437 2.752 1 0 IFAFRN C[C@H](/C=C/[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CO ZINC000042850996 563115766 /nfs/dbraw/zinc/11/57/66/563115766.db2.gz BHGXXPKHMZXFLF-AOOMBYRZSA-N 0 0 436.633 2.739 1 0 IFAFRN CN(C(=O)c1cc(C(F)(F)F)nn1C)c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000042922017 563116143 /nfs/dbraw/zinc/11/61/43/563116143.db2.gz YVCIIXMXWHGIBX-UHFFFAOYSA-N 0 0 430.452 2.890 1 0 IFAFRN O=c1ccn([C@H]2CC[C@@H](CO[P@@](=O)(Oc3ccccc3)Oc3cccnc3)O2)c(=O)[nH]1 ZINC000043075454 563118219 /nfs/dbraw/zinc/11/82/19/563118219.db2.gz XDBQBACBOMSSGX-DDZAJARCSA-N 0 0 445.368 2.892 1 0 IFAFRN Cc1ccc(S(=O)(=O)Oc2cc(N)nc(SCCNC(=O)OC(C)(C)C)n2)cc1 ZINC000043122046 563118985 /nfs/dbraw/zinc/11/89/85/563118985.db2.gz QIXVMDLZEXPAAA-UHFFFAOYSA-N 0 0 440.547 2.752 1 0 IFAFRN COc1ccc([C@@H]2OC(c3cc(OC)c(OC)c(OC)c3)=NN2C(C)=O)cc1OC(C)=O ZINC000045245563 563126582 /nfs/dbraw/zinc/12/65/82/563126582.db2.gz BCGUXEJRYGTIIU-QFIPXVFZSA-N 0 0 444.440 2.885 1 0 IFAFRN O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(O)CC1 ZINC000045259711 563127642 /nfs/dbraw/zinc/12/76/42/563127642.db2.gz IUARSNIFGNVMMB-MLGOLLRUSA-N 0 0 449.420 2.768 1 0 IFAFRN COc1ccc(CCCN2C(=O)N(NS(C)(=O)=O)C[C@@H]2c2ccc(OC)cc2)cc1 ZINC000045319834 563130129 /nfs/dbraw/zinc/13/01/29/563130129.db2.gz CZGKLRUJJXPRFH-HXUWFJFHSA-N 0 0 433.530 2.580 1 0 IFAFRN CCNC(=O)Nc1cn2c(cc(-c3ccn(CCOC)c(=O)c3)cc2-c2ncc(C)cn2)n1 ZINC000045321210 563130190 /nfs/dbraw/zinc/13/01/90/563130190.db2.gz XRJJMGUVFQTPKV-UHFFFAOYSA-N 0 0 447.499 2.716 1 0 IFAFRN CCn1nnc2c1nc(-c1ccc(NC(=O)Nc3cccnc3)cc1)nc2N1CCOCC1 ZINC000045337325 563131613 /nfs/dbraw/zinc/13/16/13/563131613.db2.gz UOXOWFBZFQTLKZ-UHFFFAOYSA-N 0 0 445.487 2.784 1 0 IFAFRN CC(C)N(C(=O)c1ccc([C@@H](C)NC(=O)C2(NC(=O)c3cncnc3)CC2)cc1)C(C)C ZINC000045338524 563131744 /nfs/dbraw/zinc/13/17/44/563131744.db2.gz WTDBEUJPIJVINL-QGZVFWFLSA-N 0 0 437.544 2.875 1 0 IFAFRN O=C(Cc1nnc(-c2ccc(Cl)cc2)o1)N1CCC(n2c(=O)[nH]c3ncccc32)CC1 ZINC000045368555 563133224 /nfs/dbraw/zinc/13/32/24/563133224.db2.gz YSGAMQLHHFPJMU-UHFFFAOYSA-N 0 0 438.875 2.834 1 0 IFAFRN COc1ccc(-c2ccc(N3C(=O)C(SCCO)=C(SCCO)C3=O)cc2)cc1 ZINC000049802930 563140059 /nfs/dbraw/zinc/14/00/59/563140059.db2.gz ZPZHHKPGFQTNBD-UHFFFAOYSA-N 0 0 431.535 2.898 1 0 IFAFRN COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](N2CCN(c3ccccc3)CC2)C1 ZINC000055035931 563142210 /nfs/dbraw/zinc/14/22/10/563142210.db2.gz HCVIOBIQJFESBL-OAQYLSRUSA-N 0 0 429.586 2.979 3 0 IFAFRN CN1CCC[C@H](n2cc(S(=O)(=O)C3=C(Cl)N[C@H]4SC=CN34)c3cccnc32)C1 ZINC000055646896 563142604 /nfs/dbraw/zinc/14/26/04/563142604.db2.gz AGURDUIHGPJRCR-KPZWWZAWSA-N 0 0 437.978 2.849 1 0 IFAFRN Cc1[nH]c2ccccc2c1C1=C(C(=O)N2CCN(c3ccccc3)CC2)C(=O)N(C)C1=O ZINC000059096078 563146177 /nfs/dbraw/zinc/14/61/77/563146177.db2.gz DDMYLDHTQKICHQ-UHFFFAOYSA-N 0 0 428.492 2.577 1 0 IFAFRN Cc1cc(CNC(=O)C[C@H]2C(=O)NCCN2CC(c2ccccc2)c2ccccc2)on1 ZINC000059796168 563146733 /nfs/dbraw/zinc/14/67/33/563146733.db2.gz WNXLWPJFYKCXRM-QHCPKHFHSA-N 0 0 432.524 2.622 3 0 IFAFRN CN(C)c1ncnc2c1ncn2[C@H]1CN(Cc2ccc(-c3ccccc3)cc2)C[C@@H](CO)O1 ZINC000061905407 563148312 /nfs/dbraw/zinc/14/83/12/563148312.db2.gz PCKCHCKKJZSMFE-FCHUYYIVSA-N 0 0 444.539 2.951 3 0 IFAFRN COc1cc(C(=O)N2CCCC[C@@H]2c2cc(C(=O)N3CCOCC3)no2)cc(OC)c1C ZINC000061907377 563148716 /nfs/dbraw/zinc/14/87/16/563148716.db2.gz RULVMBWSXDMHAY-GOSISDBHSA-N 0 0 443.500 2.840 3 0 IFAFRN CC(=O)OC[C@@H]1CN(Cc2ccccc2)C[C@H](n2cnc3c2ncnc3NCC(C)C)O1 ZINC000061930984 563150646 /nfs/dbraw/zinc/15/06/46/563150646.db2.gz ICRGILHCWKQVHE-VQTJNVASSA-N 0 0 438.532 2.857 3 0 IFAFRN COc1ccc(CN(C)C(=O)Cn2cnc(C(=O)Nc3ccc(C)c(C)c3)n2)cc1OC ZINC000061945186 563151068 /nfs/dbraw/zinc/15/10/68/563151068.db2.gz ZNNVUCWTYAFNAR-UHFFFAOYSA-N 0 0 437.500 2.823 3 0 IFAFRN COc1cc(NC(=O)Cn2cnc(C(=O)Nc3ccc(C)c(C)c3)n2)cc(OC)c1OC ZINC000061945202 563151072 /nfs/dbraw/zinc/15/10/72/563151072.db2.gz YEXWXVKFDKSGQG-UHFFFAOYSA-N 0 0 439.472 2.812 3 0 IFAFRN CC(C)(C)[C@H]1COC(=O)CC/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 ZINC000061948579 563151677 /nfs/dbraw/zinc/15/16/77/563151677.db2.gz ZYRGGPKLNWJXMQ-HNEQCIKNSA-N 0 0 444.572 2.828 3 0 IFAFRN O=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccn1)c1ccc(F)cc1 ZINC000064573774 563156474 /nfs/dbraw/zinc/15/64/74/563156474.db2.gz PEADHCKFIGCGNC-UHFFFAOYSA-N 0 0 438.484 2.996 1 0 IFAFRN COc1cc2nnc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1 ZINC000066079966 563157987 /nfs/dbraw/zinc/15/79/87/563157987.db2.gz HETJBEPGHHRWCC-UHFFFAOYSA-N 0 0 428.443 2.511 1 0 IFAFRN CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CO[C@]3(C)CCO)cc1 ZINC000071318696 563162206 /nfs/dbraw/zinc/16/22/06/563162206.db2.gz KTDFILJQDSUXIQ-NPMXOYFQSA-N 0 0 441.532 2.638 1 0 IFAFRN COc1ccccc1N1CCN(CCN2C(=O)CC3(CCc4ccccc43)CC2=O)CC1 ZINC000072174379 563165185 /nfs/dbraw/zinc/16/51/85/563165185.db2.gz RTQLJFPZJBGGOG-UHFFFAOYSA-N 0 0 433.552 2.850 1 0 IFAFRN CCc1c(=O)n(-c2cc(C(=O)NCCO)ccc2C)cnc1OCc1ccc(F)cc1F ZINC000072175476 563165384 /nfs/dbraw/zinc/16/53/84/563165384.db2.gz TZPMPKKHGISYQB-UHFFFAOYSA-N 0 0 443.450 2.683 1 0 IFAFRN CC1(C)CO[C@H]1CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1 ZINC000073158789 563169264 /nfs/dbraw/zinc/16/92/64/563169264.db2.gz MNURMQZMJMYZFQ-KGLIPLIRSA-N 0 0 442.887 2.952 1 0 IFAFRN COc1cc2ncnc(Nc3cnn(CC(=O)Nc4ccc(N(C)C)cn4)c3)c2cc1OC ZINC000073221976 563170645 /nfs/dbraw/zinc/17/06/45/563170645.db2.gz OTLBXDXENSMYGU-UHFFFAOYSA-N 0 0 448.487 2.687 1 0 IFAFRN O[C@@](Cc1cn(Cc2cccc(Cl)c2)nn1)(Cn1cncn1)c1ccc(F)cc1F ZINC000084617291 563174426 /nfs/dbraw/zinc/17/44/26/563174426.db2.gz QYMZAZKGXRJXGY-FQEVSTJZSA-N 0 0 430.846 2.980 1 0 IFAFRN NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(I)cc2)cc1 ZINC000084670599 563175260 /nfs/dbraw/zinc/17/52/60/563175260.db2.gz NUXDIUJRAZEEGP-UHFFFAOYSA-N 0 0 433.227 2.518 1 0 IFAFRN CC1(C)C=Cc2c3[nH]c4c(c3ccc2O1)[C@H](O)[C@@]12NC(=O)[C@]3(CCCN3C1=O)C[C@H]2C4(C)C ZINC000084704680 563176719 /nfs/dbraw/zinc/17/67/19/563176719.db2.gz BKNDRWLBSMZASB-MRNHWPAESA-N 0 0 447.535 2.926 1 0 IFAFRN C=CC(=O)Nc1ccc(S(=O)(=O)N2CC[C@@H](NC(=O)OCc3ccccc3)C2)cc1 ZINC000084738916 563178886 /nfs/dbraw/zinc/17/88/86/563178886.db2.gz DJMTYLNAGSTKIS-GOSISDBHSA-N 0 0 429.498 2.501 1 0 IFAFRN C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1F ZINC000084742056 563179201 /nfs/dbraw/zinc/17/92/01/563179201.db2.gz HRHWWFULDGQDHN-UHFFFAOYSA-N 0 0 447.488 2.593 1 0 IFAFRN CCOC(=O)[C@@H](CO)NC(=O)c1cc(-c2ccc(Cl)cc2)nn1Cc1ccccc1 ZINC000095552595 563180867 /nfs/dbraw/zinc/18/08/67/563180867.db2.gz JZXALBOQZHGVKQ-LJQANCHMSA-N 0 0 427.888 2.906 1 0 IFAFRN Cc1cc2c(cc1Cl)[C@](NC(=O)CN1CCN(C)CC1)(c1ccc(Cl)cc1)C(=O)N2 ZINC000095553260 563181007 /nfs/dbraw/zinc/18/10/07/563181007.db2.gz SHOFKFMTIQSOJI-JOCHJYFZSA-N 0 0 447.366 2.861 1 0 IFAFRN CC(C)(NC(=O)OCc1ccccc1)C1=NC(C(=O)NCc2ccccc2)C(=O)C(=O)N1 ZINC000095561773 563182473 /nfs/dbraw/zinc/18/24/73/563182473.db2.gz KSZPZESNCYQQGF-UHFFFAOYSA-N 0 0 436.468 2.979 1 0 IFAFRN CCOC(=O)C(=O)N(Cc1cc(F)cc(F)c1)c1ccc2c(c1)O[C@@](C)(CO)CN2C ZINC000095564434 563183176 /nfs/dbraw/zinc/18/31/76/563183176.db2.gz PHBZPHZFKWGSFE-JOCHJYFZSA-N 0 0 434.439 2.641 1 0 IFAFRN O=C1C(=O)N(c2cc(F)ccc2N2CCOCC2)CCN1Cc1ccc(F)cc1Cl ZINC000095565078 563183235 /nfs/dbraw/zinc/18/32/35/563183235.db2.gz OWSMHHVUUSRXNV-UHFFFAOYSA-N 0 0 435.858 2.830 1 0 IFAFRN CC1=C(C(=O)N2CCOCC2)C[C@@H](CC(=O)NC2CC2)C(=O)N1CCC1=CCCCC1 ZINC000095565752 563183334 /nfs/dbraw/zinc/18/33/34/563183334.db2.gz DBGOXESYNGUYIK-IBGZPJMESA-N 0 0 429.561 2.527 3 0 IFAFRN CC(C)(C)n1nnnc1[C@@H](c1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 ZINC000095567879 563183825 /nfs/dbraw/zinc/18/38/25/563183825.db2.gz SSLMGAAYPQHRDQ-OAQYLSRUSA-N 0 0 445.571 2.946 3 0 IFAFRN O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1c2ccccc2OCC(=O)N1Cc1ccccn1 ZINC000095568985 563184010 /nfs/dbraw/zinc/18/40/10/563184010.db2.gz NXGJRVMWSFDXAP-QHCPKHFHSA-N 0 0 431.448 2.954 3 0 IFAFRN COc1cccc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c1C(=O)N(C)C ZINC000095578578 563186800 /nfs/dbraw/zinc/18/68/00/563186800.db2.gz PHVFORWYAJGQOQ-UHFFFAOYSA-N 0 0 433.472 2.850 1 0 IFAFRN C=CC(=O)N[C@@H]1CCN(S(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)C1 ZINC000095580446 563187296 /nfs/dbraw/zinc/18/72/96/563187296.db2.gz HYENKMMXIIWENP-GOSISDBHSA-N 0 0 429.498 2.501 1 0 IFAFRN COc1ccc2nc(NC(=O)CNC(=O)c3ccc(=O)n(-c4ccccc4)c3)sc2c1 ZINC000095582849 563188122 /nfs/dbraw/zinc/18/81/22/563188122.db2.gz UGPBQXSUWKGYGK-UHFFFAOYSA-N 0 0 434.477 2.824 1 0 IFAFRN CCOC(=O)C(C)=C1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 ZINC000095584077 563188497 /nfs/dbraw/zinc/18/84/97/563188497.db2.gz UZQVLEVCAOLZGL-SFHVURJKSA-N 0 0 443.479 2.922 1 0 IFAFRN COc1ccc(CCn2c(=O)nc3c4ncn(Cc5ccc(OC)cc5)c4ncnc2-3)cc1 ZINC000095584951 563188703 /nfs/dbraw/zinc/18/87/03/563188703.db2.gz BNYJAZZUVPNBJK-UHFFFAOYSA-N 0 0 442.479 2.796 1 0 IFAFRN CCOP(=O)(OCC)[C@H]1C[C@H](C(=O)Nc2cc(OC)c(OC)c(OC)c2)ON1C ZINC000095586975 563189345 /nfs/dbraw/zinc/18/93/45/563189345.db2.gz RBRHKROWQVMRET-CVEARBPZSA-N 0 0 432.410 2.879 1 0 IFAFRN O=C(NCc1ccccc1)[C@H](c1ccc(F)cc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000095600166 563192581 /nfs/dbraw/zinc/19/25/81/563192581.db2.gz AFRJYKCOPXXLJI-VXKWHMMOSA-N 0 0 425.504 2.506 3 0 IFAFRN CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(Cl)c(Cl)c2)O1 ZINC000095605133 563193895 /nfs/dbraw/zinc/19/38/95/563193895.db2.gz YJLZEKXXFSNZLA-RGCFKVTRSA-N 0 0 431.360 2.629 1 0 IFAFRN O=C(c1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1 ZINC000095795759 563194438 /nfs/dbraw/zinc/19/44/38/563194438.db2.gz NJAGQZRFVGVPNU-CQOQZXRMSA-N 0 0 431.467 2.699 1 0 IFAFRN CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NC3CCCCC3)O[C@H]1CO2 ZINC000095889518 563194947 /nfs/dbraw/zinc/19/49/47/563194947.db2.gz SDFDDXJULRMKKP-UZKOGDIHSA-N 0 0 443.544 2.865 1 0 IFAFRN CC(=O)N1CCC(c2nccnc2OC2CCN(C(=O)c3nc4ccccc4[nH]3)CC2)CC1 ZINC000096168902 563195378 /nfs/dbraw/zinc/19/53/78/563195378.db2.gz ZDRYCZKKMLJHSO-UHFFFAOYSA-N 0 0 448.527 2.762 1 0 IFAFRN COCC(=O)N1CCC(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1 ZINC000096168866 563195403 /nfs/dbraw/zinc/19/54/03/563195403.db2.gz RMLHNXUOEFXCLM-UHFFFAOYSA-N 0 0 433.512 2.645 1 0 IFAFRN CCNC(=O)N1CCN(C(=S)SCc2cn(Cc3ccc(Cl)cc3)nn2)CC1 ZINC000096927609 563198175 /nfs/dbraw/zinc/19/81/75/563198175.db2.gz XGBPGXUVFLVONI-UHFFFAOYSA-N 0 0 439.010 2.845 1 0 IFAFRN Nc1nc(N)c2cc(CSC(=S)N3CCN(c4ccc(O)cc4)CC3)ccc2n1 ZINC000096928674 563198390 /nfs/dbraw/zinc/19/83/90/563198390.db2.gz RYWUBUFIPRUYIA-UHFFFAOYSA-N 0 0 426.571 2.840 1 0 IFAFRN CC(C)C1=C2[C@@H]3CC=C(CO)[C@@H]4O[C@H]5[C@H](OC[C@H](O)[C@@H]5O)O[C@@H]4[C@@]3(C)CC[C@@]2(C)CC1 ZINC000015203075 571735255 /nfs/dbraw/zinc/73/52/55/571735255.db2.gz DMPGFSQMXITJPT-VFRZWKCYSA-N 0 0 434.573 2.709 1 0 endogenous,in-man IFAFRN COc1cc2c(c(OC)c1OC)-c1c(cc(O)c(OC)c1OC)C[C@](C)(O)[C@](C)(O)C2 ZINC000003825655 291345770 /nfs/dbraw/zinc/34/57/70/291345770.db2.gz CEJIPXOCYAJTPZ-XZOQPEGZSA-N 0 0 434.485 2.703 1 0 biogenic,in-vitro IFAFRN CC[NH2+]C[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])c4scc5n4c3c2N(C)C5)C1 ZINC000003782330 132268075 /nfs/dbraw/zinc/26/80/75/132268075.db2.gz MBDWCRQJINDTHQ-NSHDSACASA-N 0 0 430.505 2.737 1 0 IFAFRN Cc1cc(N2CCC(C(=O)N3CCN(c4cccc(C)c4C)CC3)CC2)n2ncnc2n1 ZINC000004092006 132269564 /nfs/dbraw/zinc/26/95/64/132269564.db2.gz PKOKVYHKIGONQL-UHFFFAOYSA-N 0 0 433.560 2.615 3 0 IFAFRN COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(N4CCOCC4)nc32)c1 ZINC000004239032 132271174 /nfs/dbraw/zinc/27/11/74/132271174.db2.gz DMIXGFLEYCRSLX-UHFFFAOYSA-N 0 0 435.509 2.809 1 0 IFAFRN CN1CCN(c2ncc3nc(-c4cccs4)c(=O)n(Cc4ccc(F)cc4)c3n2)CC1 ZINC000004238985 132271220 /nfs/dbraw/zinc/27/12/20/132271220.db2.gz XQKDSHZMYUGMMV-UHFFFAOYSA-N 0 0 436.516 2.854 1 0 IFAFRN Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2[C@H](C)C(=O)N1CCN(c2ccccc2)CC1 ZINC000008605378 132287273 /nfs/dbraw/zinc/28/72/73/132287273.db2.gz GVFRDNFBJXVESG-OAHLLOKOSA-N 0 0 447.461 2.972 1 0 IFAFRN CCOc1ccccc1-n1c(=O)c2ccccc2nc1SCC(=O)N1CCOCC1 ZINC000000905627 562919520 /nfs/dbraw/zinc/91/95/20/562919520.db2.gz PHVKLJGUKGTQKT-UHFFFAOYSA-N 0 0 425.510 2.735 3 0 IFAFRN O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCc3ccccn3)c21 ZINC000002459257 562928000 /nfs/dbraw/zinc/92/80/00/562928000.db2.gz PIKRNZMPJIATLR-UHFFFAOYSA-N 0 0 436.331 2.622 3 0 IFAFRN O=C(NCCc1c[nH]c2ccccc12)C1CCN(c2nnc(N3CCCC3=O)s2)CC1 ZINC000002960634 562931265 /nfs/dbraw/zinc/93/12/65/562931265.db2.gz FNSMKAFZZJLDNY-UHFFFAOYSA-N 0 0 438.557 2.722 3 0 IFAFRN Cc1cc(NC(=O)c2ccc(C(=O)N3CCN(c4ncccc4NC(C)C)CC3)nc2)no1 ZINC000003592318 562936700 /nfs/dbraw/zinc/93/67/00/562936700.db2.gz VZDPFYHRBHPKPD-UHFFFAOYSA-N 0 0 449.515 2.808 1 0 IFAFRN CCC[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1 ZINC000006501066 562946959 /nfs/dbraw/zinc/94/69/59/562946959.db2.gz KTDNHGBLENHVMI-HNNXBMFYSA-N 0 0 447.536 2.838 3 0 IFAFRN O=C(NC1CCCC1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2 ZINC000006577327 562947573 /nfs/dbraw/zinc/94/75/73/562947573.db2.gz LVQNLGKDQHSMDO-OAQYLSRUSA-N 0 0 441.553 2.520 3 0 aggregator IFAFRN O=C(NC1CCCC1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2 ZINC000006577326 562947575 /nfs/dbraw/zinc/94/75/75/562947575.db2.gz LVQNLGKDQHSMDO-NRFANRHFSA-N 0 0 441.553 2.520 3 0 aggregator IFAFRN CCN1c2cc(C(=O)NCCCN3CCCC3=O)ccc2[S@@](=O)c2ccccc2C1=O ZINC000006577876 562947849 /nfs/dbraw/zinc/94/78/49/562947849.db2.gz CZQLXSBTIJIQLJ-WJOKGBTCSA-N 0 0 439.537 2.576 3 0 IFAFRN COCCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccccn43)n2)cc1 ZINC000006716034 562948225 /nfs/dbraw/zinc/94/82/25/562948225.db2.gz JDXDUTOQTGQWJD-UHFFFAOYSA-N 0 0 438.513 2.850 1 0 IFAFRN O=C(CCNS(=O)(=O)c1ccc2c(c1)CCCC(=O)N2)NCc1ccccc1Cl ZINC000008598775 562954451 /nfs/dbraw/zinc/95/44/51/562954451.db2.gz UFJKNEQHMZDYPI-UHFFFAOYSA-N 0 0 435.933 2.600 1 0 IFAFRN COc1ccccc1NC(=O)C1CCN(C(=O)c2sc3[nH]cnc(=O)c3c2C)CC1 ZINC000008600225 562954994 /nfs/dbraw/zinc/95/49/94/562954994.db2.gz OCKLOOMVVJJZHM-UHFFFAOYSA-N 0 0 426.498 2.793 1 0 IFAFRN CCOC(=O)N1CCC(n2c(=O)c3ccccc3nc2SCC(=O)N2CCCC2)CC1 ZINC000008672609 562961073 /nfs/dbraw/zinc/96/10/73/562961073.db2.gz CBPXHGBWCHLQMG-UHFFFAOYSA-N 0 0 444.557 2.904 3 0 IFAFRN O=C(Cn1ccnc1)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1 ZINC000009132941 562967669 /nfs/dbraw/zinc/96/76/69/562967669.db2.gz OPZCLJWDQNPUHB-KRWDZBQOSA-N 0 0 447.430 2.584 1 0 IFAFRN CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)[C@H]2CC(=O)N(CCc3ccccc3)C2)cc1 ZINC000009465966 562971610 /nfs/dbraw/zinc/97/16/10/562971610.db2.gz MSFCMVJUJGWJLJ-LPHOPBHVSA-N 0 0 437.496 2.606 3 0 IFAFRN Cc1ccc(OCCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1 ZINC000009539548 562973031 /nfs/dbraw/zinc/97/30/31/562973031.db2.gz NLVQSSMVCJIVSO-UHFFFAOYSA-N 0 0 434.514 2.505 3 0 IFAFRN COc1cc(CC(=O)N2CCC(n3nccc3NC(=O)C3CC3)CC2)cc(OC)c1OC ZINC000011839068 562979522 /nfs/dbraw/zinc/97/95/22/562979522.db2.gz GWCXIIYEZWVJOM-UHFFFAOYSA-N 0 0 442.516 2.664 3 0 IFAFRN CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)OCC1CCCCC1 ZINC000012479130 562982357 /nfs/dbraw/zinc/98/23/57/562982357.db2.gz HNEWHXUMPORIIP-SVFBPWRDSA-N 0 0 446.569 2.736 3 0 IFAFRN CCOC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1Cc1cc(OC)c(OC)c(OC)c1 ZINC000012479057 562982375 /nfs/dbraw/zinc/98/23/75/562982375.db2.gz GHERPZVJNBKISD-INIZCTEOSA-N 0 0 435.498 2.911 3 0 IFAFRN COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CC(C)=O)CC2 ZINC000013432808 562985953 /nfs/dbraw/zinc/98/59/53/562985953.db2.gz GDIQBIGGQLDOAP-KRWDZBQOSA-N 0 0 441.480 2.831 1 0 IFAFRN CCCCOC(=O)N[C@@H](CCC(=O)N1CCC2(CCN(c3cc[nH+]cc3)C2)CC1)C(=O)[O-] ZINC000013440620 562986250 /nfs/dbraw/zinc/98/62/50/562986250.db2.gz NHGBKPGAKQVOMR-IBGZPJMESA-N 0 0 446.548 2.660 1 0 IFAFRN C/C=C\C=C\C(=O)N1C[C@]2(CC(c3cccc(NC(=O)/C(C)=C\C)c3)=NO2)C[C@H]1C(N)=O ZINC000013478824 562989200 /nfs/dbraw/zinc/98/92/00/562989200.db2.gz HDEZDYWBJBSWFK-RIRIKXOFSA-N 0 0 436.512 2.673 3 0 IFAFRN COC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OCCCCCCC(=O)N1 ZINC000013559801 562994090 /nfs/dbraw/zinc/99/40/90/562994090.db2.gz ZJEIIKLPTXHKEO-HNNXBMFYSA-N 0 0 439.530 2.721 1 0 IFAFRN Nc1nc(N2CCN(Cc3c(Cl)cccc3Cl)CC2)nc2nc(-c3ccco3)nn21 ZINC000013581756 562994705 /nfs/dbraw/zinc/99/47/05/562994705.db2.gz FXSJZDLVCLGPJW-UHFFFAOYSA-N 0 0 445.314 2.991 1 0 IFAFRN O=c1[nH]c(=O)n(COCCO)cc1Cc1cccc(Oc2cccc(C(F)(F)F)c2)c1 ZINC000013605709 562997294 /nfs/dbraw/zinc/99/72/94/562997294.db2.gz BFXVKHMQXUUYNZ-UHFFFAOYSA-N 0 0 436.386 2.905 1 0 IFAFRN Nc1nc(NC[C@H]2CCCN2Cc2cc(F)ccc2F)nc2nc(-c3ccco3)nn21 ZINC000013612470 562998118 /nfs/dbraw/zinc/99/81/18/562998118.db2.gz RDQRCQMYXHQJHW-CQSZACIVSA-N 0 0 426.431 2.716 1 0 IFAFRN CN(C[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)C(=O)c1ccc(Cl)s1 ZINC000013673247 563000207 /nfs/dbraw/zinc/00/02/07/563000207.db2.gz FAQYFCCIHWKTEZ-HNNXBMFYSA-N 0 0 449.916 2.862 1 0 IFAFRN COCCN1C(=S)N[C@H](c2cccc(C(F)(F)F)c2)C(C(=O)N2CCOCC2)=C1C ZINC000013685255 563001107 /nfs/dbraw/zinc/00/11/07/563001107.db2.gz RYTPIAYKGVHCFC-QGZVFWFLSA-N 0 0 443.491 2.716 3 0 IFAFRN CC(C)(C)[NH2+]C[C@@H](O)COc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)[O-])cc1 ZINC000013731000 563001804 /nfs/dbraw/zinc/00/18/04/563001804.db2.gz CDHVLQSLOGCKJZ-CTNGQTDRSA-N 0 0 444.528 2.737 1 0 IFAFRN O=C(NC[C@H]1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23)Nc1ccccc1 ZINC000013739775 563002954 /nfs/dbraw/zinc/00/29/54/563002954.db2.gz JJTHSCWJHQONTF-CQSZACIVSA-N 0 0 429.274 2.761 1 0 IFAFRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@](C)(Cc1ccccc1)C(N)=O ZINC000013755599 563004312 /nfs/dbraw/zinc/00/43/12/563004312.db2.gz SAUWLAWCAKJKAX-YADARESESA-N 0 0 425.529 2.725 1 0 IFAFRN CCn1c2nc(NC3CCCC3)n(Cc3ccc(OC)c(F)c3)c2c(=O)n(CC)c1=O ZINC000013860295 563012478 /nfs/dbraw/zinc/01/24/78/563012478.db2.gz GNRVXAHTANFKEJ-UHFFFAOYSA-N 0 0 429.496 2.950 1 0 IFAFRN OC[C@@H]1COC[C@H](CN2CCN(C3=Nc4ccccc4Sc4ccccc43)CC2)O1 ZINC000013861690 563012798 /nfs/dbraw/zinc/01/27/98/563012798.db2.gz FISAHGXZGIYRLA-ZWKOTPCHSA-N 0 0 425.554 2.623 1 0 IFAFRN COC(=O)[C@H](Cc1ccc2c(c1)OCO2)[C@H](Cc1cc2c(c(OC)c1)OCO2)C(=O)OC ZINC000015268418 563017789 /nfs/dbraw/zinc/01/77/89/563017789.db2.gz KTVCMDZMYIVGEN-CVEARBPZSA-N 0 0 444.436 2.516 1 0 IFAFRN CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)ccc21 ZINC000020181963 563023979 /nfs/dbraw/zinc/02/39/79/563023979.db2.gz CHRVPHUVXLCABI-UHFFFAOYSA-N 0 0 441.553 2.699 1 0 IFAFRN O=C(NCc1ccccc1)[C@H](NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1 ZINC000020285298 563024358 /nfs/dbraw/zinc/02/43/58/563024358.db2.gz INVNSZZUJLAMEX-HSZRJFAPSA-N 0 0 449.532 2.907 1 0 IFAFRN CC[NH2+]C[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CC(F)(F)F)c3c2F)C1 ZINC000025962833 563027630 /nfs/dbraw/zinc/02/76/30/563027630.db2.gz ZZNFWBPQXYSWJZ-JTQLQIEISA-N 0 0 433.377 2.976 1 0 IFAFRN COc1cc2nc(N3CCN(C(=O)/C=C/c4cccc(F)c4)CC3)nc(N)c2cc1OC ZINC000025963818 563027675 /nfs/dbraw/zinc/02/76/75/563027675.db2.gz COUFSDYBPKMKIF-VOTSOKGWSA-N 0 0 437.475 2.730 1 0 IFAFRN COc1cccc(C(=O)N(C)CCCN(C)c2nc(N)c3cc(OC)c(OC)cc3n2)c1 ZINC000026504439 563032898 /nfs/dbraw/zinc/03/28/98/563032898.db2.gz JKMTXZUZHSBERW-UHFFFAOYSA-N 0 0 439.516 2.836 1 0 IFAFRN COc1cc([C@@H]2c3cc4c(cc3C[C@@H]3COC(=O)[C@H]32)OCO4)cc(OC)c1OC(C)=O ZINC000026722019 563035758 /nfs/dbraw/zinc/03/57/58/563035758.db2.gz AKGBMFQXMWKUPB-XMDBHEJHSA-N 0 0 426.421 2.835 1 0 IFAFRN CCOC(=O)COc1cccc(N(Cc2cccnc2)S(=O)(=O)CC(F)(F)F)c1 ZINC000026848987 563037734 /nfs/dbraw/zinc/03/77/34/563037734.db2.gz HCFHMWMIALGRQP-UHFFFAOYSA-N 0 0 432.420 2.922 1 0 IFAFRN CC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)N(CC)CC ZINC000027090753 563039360 /nfs/dbraw/zinc/03/93/60/563039360.db2.gz HFYOGNGOLJYRDM-MOPGFXCFSA-N 0 0 433.549 2.660 1 0 IFAFRN CC[NH2+]C[C@H]1CCN(c2c(F)c(NC(C)=O)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1 ZINC000027525915 563043278 /nfs/dbraw/zinc/04/32/78/563043278.db2.gz ILSWBOXSTIRMDL-GFCCVEGCSA-N 0 0 448.470 2.707 1 0 IFAFRN CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)[C@@H]1Oc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1 ZINC000027868153 563047643 /nfs/dbraw/zinc/04/76/43/563047643.db2.gz YYMDJUMNYIUJRS-DENIHFKCSA-N 0 0 439.512 2.904 1 0 IFAFRN CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)[C@H]1Oc1ccc(C[C@H]([NH3+])C(=O)[O-])cc1 ZINC000027868175 563047677 /nfs/dbraw/zinc/04/76/77/563047677.db2.gz YYMDJUMNYIUJRS-UGKGYDQZSA-N 0 0 439.512 2.904 1 0 IFAFRN C/C=C(/C)C(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1 ZINC000028020645 563050060 /nfs/dbraw/zinc/05/00/60/563050060.db2.gz MNFBYZLQXDHLKV-FDGRZWCWSA-N 0 0 432.590 2.885 1 0 IFAFRN CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1 ZINC000028094571 563050392 /nfs/dbraw/zinc/05/03/92/563050392.db2.gz ZLAWHQNYVGYHNG-KKSFZXQISA-N 0 0 445.510 2.656 1 0 IFAFRN C[C@@H](c1nc2ccccc2c(=O)n1N1CCN(C)CC1)N(C)C(=O)Nc1ccc(F)cc1 ZINC000028368849 563053676 /nfs/dbraw/zinc/05/36/76/563053676.db2.gz LKRUNXUJUFCVMX-INIZCTEOSA-N 0 0 438.507 2.644 1 0 IFAFRN CCc1c2c(nc3ccc4c(c31)C[C@H](C)O4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC ZINC000028470919 563055542 /nfs/dbraw/zinc/05/55/42/563055542.db2.gz KRFSBASBXJUKNW-VDBVYFBLSA-N 0 0 432.476 2.965 1 0 IFAFRN COc1ccc(Cl)cc1CNc1nc(Cl)nc2c1ncn2[C@@H]1SC[C@@H](O)[C@H]1O ZINC000028656136 563061441 /nfs/dbraw/zinc/06/14/41/563061441.db2.gz LJLMHEFJMXWPHX-CKUKBARFSA-N 0 0 442.328 2.721 1 0 IFAFRN CC(C)CNC(=O)c1nccnc1NCC(=O)N1CCC(Oc2ccccc2Cl)CC1 ZINC000028704884 563061921 /nfs/dbraw/zinc/06/19/21/563061921.db2.gz VAPVQZVTHURTBU-UHFFFAOYSA-N 0 0 445.951 2.998 1 0 IFAFRN O=C(CNS(=O)(=O)c1cccc2ccccc21)N1CCN(CCc2ccccc2)CC1 ZINC000028705207 563061990 /nfs/dbraw/zinc/06/19/90/563061990.db2.gz DRSNVEHHPZZUQD-UHFFFAOYSA-N 0 0 437.565 2.505 1 0 IFAFRN CS(=O)(=O)CCCn1c(Cn2c3cnccc3n(C3CCC3)c2=O)nc2ccccc21 ZINC000028820889 563065378 /nfs/dbraw/zinc/06/53/78/563065378.db2.gz XUEDTVQOUIYROS-UHFFFAOYSA-N 0 0 439.541 2.756 1 0 IFAFRN COc1cc2cncc([C@H](C)c3nc4c([nH]3)n(CC(C)C)c(=O)n(C)c4=O)c2cc1OC ZINC000028881939 563067795 /nfs/dbraw/zinc/06/77/95/563067795.db2.gz JCTTXTFNXRWTHE-ZDUSSCGKSA-N 0 0 437.500 2.797 1 0 IFAFRN Cc1cc(-n2ccnc2)cc2nc(-c3c(N[C@H](CO)Cc4ccccn4)cc[nH]c3=O)[nH]c21 ZINC000028893896 563068585 /nfs/dbraw/zinc/06/85/85/563068585.db2.gz JZXNAQZSGJVBNO-KRWDZBQOSA-N 0 0 441.495 2.823 1 0 IFAFRN CC(C)C[C@H](NC(=O)Cc1ccccc1F)C(=O)N[C@@H]1c2ccccc2C=NN(C)C1=O ZINC000028899905 563069012 /nfs/dbraw/zinc/06/90/12/563069012.db2.gz OOBIJSQKFMWPBV-RBBKRZOGSA-N 0 0 438.503 2.563 1 0 IFAFRN CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2COC(C)=O ZINC000029126832 563074711 /nfs/dbraw/zinc/07/47/11/563074711.db2.gz QWAQGAAYBRJCHK-DEOSSOPVSA-N 0 0 434.448 2.533 1 0 IFAFRN O=C(c1cccc(OCCCNC2=NS(=O)(=O)c3cscc32)c1)N1CCCCC1 ZINC000029254583 563077387 /nfs/dbraw/zinc/07/73/87/563077387.db2.gz OELAEAGFRMWIPA-UHFFFAOYSA-N 0 0 433.555 2.882 1 0 IFAFRN COc1ccc2c(c1)CO[P@](=O)(OC[C@H]1CC[C@@H](n3cnc4c3ncnc4N)O1)O2 ZINC000029329306 563078066 /nfs/dbraw/zinc/07/80/66/563078066.db2.gz KIVOXFXIRSBNQB-PWZVPDBLSA-N 0 0 433.361 2.829 1 0 IFAFRN CCCC[C@H]1OC(=O)C[C@H](OCOC)[C@H](Cc2ccccc2)N(C)C(=O)COC(=O)[C@H]1C ZINC000029332369 563078173 /nfs/dbraw/zinc/07/81/73/563078173.db2.gz HAHGQVNMKLTSCY-WJMWBRGCSA-N 0 0 449.544 2.730 1 0 IFAFRN Cc1ccc(-c2ccc(OC[C@H](CN3C(=O)N(C)C(C)(C)C3=O)N(O)C=O)cc2)cc1 ZINC000029340240 563078423 /nfs/dbraw/zinc/07/84/23/563078423.db2.gz KLPXBGLTDZNLHF-IBGZPJMESA-N 0 0 425.485 2.930 1 0 IFAFRN C[C@H](O)C(=O)OCO/C(c1cccs1)=C1\c2cc(F)c(Cl)cc2N(C(N)=O)C1=O ZINC000029470253 563080628 /nfs/dbraw/zinc/08/06/28/563080628.db2.gz JEWVUZWESNTJCE-WWHLIQMBSA-N 0 0 440.836 2.732 1 0 IFAFRN CCOC(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@H](C(=O)OCC)C(=O)C[C@]1(O)c1ccccc1 ZINC000031870670 563083579 /nfs/dbraw/zinc/08/35/79/563083579.db2.gz HGAINBGRJFALTP-APDHKMKFSA-N 0 0 440.492 2.998 1 0 IFAFRN C[C@H]1COC(=O)CCCC/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 ZINC000034128753 563085630 /nfs/dbraw/zinc/08/56/30/563085630.db2.gz INZBWQPUYVGOIC-LZNLIQBCSA-N 0 0 430.545 2.582 3 0 IFAFRN COC(=O)[C@H]1[C@H](CO)Cc2cc(OC)c(OC)c(OC)c2[C@@H]1c1ccc(O)c(OC)c1 ZINC000035034256 563088982 /nfs/dbraw/zinc/08/89/82/563088982.db2.gz VFUGENWPKDSREU-DCPHZVHLSA-N 0 0 432.469 2.512 1 0 IFAFRN Cc1cc(N2CCCC[C@H]2CC(=O)NCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1 ZINC000035272715 563089725 /nfs/dbraw/zinc/08/97/25/563089725.db2.gz SAKNCIOIYNBASO-SFHVURJKSA-N 0 0 434.500 2.765 1 0 IFAFRN COc1ccc(NC(C)=O)cc1S(=O)(=O)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000035457645 563089910 /nfs/dbraw/zinc/08/99/10/563089910.db2.gz XAKWSVIQOLPJDQ-RMKNXTFCSA-N 0 0 429.542 2.673 3 0 IFAFRN COc1cc2nccc(Oc3ccc(NC(=O)NCC(=O)N(C)C)nc3)c2cc1OC ZINC000035919822 563090354 /nfs/dbraw/zinc/09/03/54/563090354.db2.gz OGLHSNZESNVNTL-UHFFFAOYSA-N 0 0 425.445 2.649 1 0 IFAFRN CCCn1c2[nH]c(-c3cnn(Cc4ccc(F)cc4F)c3)nc2c(=O)n(CCC)c1=O ZINC000036190428 563091995 /nfs/dbraw/zinc/09/19/95/563091995.db2.gz QWPYZQMUUROYGA-UHFFFAOYSA-N 0 0 428.443 2.896 1 0 IFAFRN O=C(CN1CCN(c2nc(-c3ccccc3)cs2)CC1)NCc1ccc2c(c1)OCO2 ZINC000036372508 563093515 /nfs/dbraw/zinc/09/35/15/563093515.db2.gz WQNRABNOJWBXPJ-UHFFFAOYSA-N 0 0 436.537 2.977 3 0 IFAFRN Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4cncn4C)nc4ccccc43)CC2)cc1 ZINC000036382624 563094015 /nfs/dbraw/zinc/09/40/15/563094015.db2.gz IOOBOLJCXGGHRR-UHFFFAOYSA-N 0 0 448.552 2.850 1 0 IFAFRN CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)CN(Cc3ccccc3)C(=O)[C@@]12C ZINC000036389025 563094978 /nfs/dbraw/zinc/09/49/78/563094978.db2.gz PJUNMOQNWHMZRM-BLZYYQICSA-N 0 0 448.519 2.867 3 0 IFAFRN COC(=O)/C(=C/c1ccc2c(c1)OCO2)[C@@H](Cc1cc2c(c(OC)c1)OCO2)C(=O)OC ZINC000038657139 563098162 /nfs/dbraw/zinc/09/81/62/563098162.db2.gz QOUBFZQTKRLGGJ-KNDGBBJPSA-N 0 0 442.420 2.741 1 0 IFAFRN COC(=O)/C(=C/c1ccc2c(c1)OCO2)[C@H](Cc1cc2c(c(OC)c1)OCO2)C(=O)OC ZINC000038657136 563098179 /nfs/dbraw/zinc/09/81/79/563098179.db2.gz QOUBFZQTKRLGGJ-KBHCHJSJSA-N 0 0 442.420 2.741 1 0 IFAFRN COc1cc([C@H]2[C@@H](O)N(C)C(=O)[C@]23CCC=N3)c(Br)cc1Br ZINC000038940331 563098602 /nfs/dbraw/zinc/09/86/02/563098602.db2.gz BYQNGGZSSNMKGE-GUTXKFCHSA-N 0 0 432.112 2.698 1 0 IFAFRN Cc1cc(C(=O)N2CCN(c3ncnc4c3CN(Cc3ccccc3)CC4)CC2)c(C)n1C ZINC000039267432 563099079 /nfs/dbraw/zinc/09/90/79/563099079.db2.gz BQSJOMIHRYFMRV-UHFFFAOYSA-N 0 0 444.583 2.953 1 0 IFAFRN C[C@H](Nc1nc(NC[C@@H](O)CO)cc(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1 ZINC000040380713 563099736 /nfs/dbraw/zinc/09/97/36/563099736.db2.gz VAOFWFFZGFBOFY-BLLLJJGKSA-N 0 0 427.484 2.898 1 0 IFAFRN CCOC(=O)CC[C@H](NC(=O)[C@H]1CCn2c(C(=O)c3ccccc3)ccc21)C(=O)OCC ZINC000040846837 563107511 /nfs/dbraw/zinc/10/75/11/563107511.db2.gz PRWXTYKHPDJLQP-ROUUACIJSA-N 0 0 440.496 2.598 1 0 IFAFRN CC(=O)c1cc(C)c2c(c1)CO[P@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)O2 ZINC000040848890 563107851 /nfs/dbraw/zinc/10/78/51/563107851.db2.gz WGKVBROTOJMXQI-VCJKXJKGSA-N 0 0 448.368 2.544 1 0 IFAFRN CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCC(=O)N[C@@H](C)C(=O)N1 ZINC000040873645 563109194 /nfs/dbraw/zinc/10/91/94/563109194.db2.gz PVWMLHKWYLFFBM-SLHNCBLASA-N 0 0 425.614 2.660 1 0 IFAFRN CCC[C@@H](O)Cn1ncc(C(=O)OCC)c1NC(=O)N1CCN(Cc2ccccc2)CC1 ZINC000040878322 563109605 /nfs/dbraw/zinc/10/96/05/563109605.db2.gz SENYTGIDEPDYTK-LJQANCHMSA-N 0 0 443.548 2.571 1 0 IFAFRN CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3cccc(C(F)(F)F)n3)CC1)C(=O)C2 ZINC000040878998 563109644 /nfs/dbraw/zinc/10/96/44/563109644.db2.gz WGMWRAJLSXVDFJ-AUUYWEPGSA-N 0 0 445.507 2.948 1 0 IFAFRN CO[C@H]1[C@@H](O)CC/C(C)=C/[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](CC(C)C)NC(=O)[C@]32C(=O)C[C@@H]1O ZINC000040934504 563112490 /nfs/dbraw/zinc/11/24/90/563112490.db2.gz VDFBOYQHOXIVOC-LJICDNDHSA-N 0 0 433.589 2.782 1 0 IFAFRN OC[C@H]1O[C@@H](n2ccc3c2ncnc3SCc2ccc(Cl)cc2Cl)[C@H](O)[C@@H]1O ZINC000040934968 563112575 /nfs/dbraw/zinc/11/25/75/563112575.db2.gz SVGDRRULRBIIRH-ATNYBXOESA-N 0 0 442.324 2.642 1 0 IFAFRN COCCOc1ccc(CN/C=C2\C(=O)NC(=O)c3ccc(Br)cc32)cc1O ZINC000040937483 563112913 /nfs/dbraw/zinc/11/29/13/563112913.db2.gz UPIZQESQERKFHQ-WJDWOHSUSA-N 0 0 447.285 2.581 1 0 IFAFRN COc1ccccc1N1CCN(CCN2C(=O)N[C@H]3c4ccccc4S[C@@H]3C2=O)CC1 ZINC000040937698 563113082 /nfs/dbraw/zinc/11/30/82/563113082.db2.gz JRTYMGUXHKIIRB-SFTDATJTSA-N 0 0 438.553 2.585 1 0 IFAFRN COC(=O)c1sccc1S(=O)(=O)N1c2cc(F)ccc2NC(=O)[C@H]1CCSC ZINC000040952673 563114162 /nfs/dbraw/zinc/11/41/62/563114162.db2.gz ANKYSSKFBWJNPZ-GFCCVEGCSA-N 0 0 444.531 2.943 1 0 IFAFRN Cc1ccc(CN2CCN(c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)CC2)o1 ZINC000042922755 563116197 /nfs/dbraw/zinc/11/61/97/563116197.db2.gz XULIMTZCNBPRKD-IBGZPJMESA-N 0 0 440.479 2.666 1 0 IFAFRN CS(=O)(=O)c1ccc([C@@H](CCNC(=O)c2ccc(=O)[nH]c2)c2ccc(F)cc2)cc1 ZINC000043064015 563117839 /nfs/dbraw/zinc/11/78/39/563117839.db2.gz MZFCKIHKZFJAOJ-FQEVSTJZSA-N 0 0 428.485 2.870 1 0 IFAFRN C[C@@H](NC(=O)C1(NC(=O)c2cncnc2)CC1)c1ccc(C(=O)N2[C@@H](C)CC[C@@H]2C)cc1 ZINC000045339227 563131853 /nfs/dbraw/zinc/13/18/53/563131853.db2.gz VZTOQTNAMXNNBP-YESZJQIVSA-N 0 0 435.528 2.629 1 0 IFAFRN CC(=O)N1CCN(C[C@H](C)NC(=O)c2cc3c(-c4ccccc4)nn(C)c3s2)CC1 ZINC000045357434 563132742 /nfs/dbraw/zinc/13/27/42/563132742.db2.gz WLMBSKSEPQCRJV-HNNXBMFYSA-N 0 0 425.558 2.584 1 0 IFAFRN CCCC[C@H](CN(O)C=O)C(=O)N1CC=C[C@H]1C(=O)Nc1ccccc1Br ZINC000049035249 563136195 /nfs/dbraw/zinc/13/61/95/563136195.db2.gz BUFQOGUYJOHGFA-PBHICJAKSA-N 0 0 438.322 2.809 1 0 IFAFRN CC(C)CNC(=O)CC[C@@H](NS(=O)(=O)c1cccc2ccccc21)C(=O)NCC(C)C ZINC000049112037 563138273 /nfs/dbraw/zinc/13/82/73/563138273.db2.gz ZGLXMRNPZDBRKN-HXUWFJFHSA-N 0 0 447.601 2.811 1 0 IFAFRN CCN1CCN(C(=O)c2ccc3c(c2)-c2nc(N)nc(-c4ccc(F)cc4)c2C3=O)CC1 ZINC000049114667 563138657 /nfs/dbraw/zinc/13/86/57/563138657.db2.gz LOSSCOJTSWWTQO-UHFFFAOYSA-N 0 0 431.471 2.854 1 0 IFAFRN CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc(NC(C)=O)c1c2C ZINC000049803104 563140020 /nfs/dbraw/zinc/14/00/20/563140020.db2.gz NZSWXZSBJQSLEK-DEOSSOPVSA-N 0 0 433.464 2.737 1 0 IFAFRN CCO[C@H]1OC(=O)C[C@@H]1NC(=O)[C@@H](CC(=O)NCCc1c(C)[nH]c2ccccc21)C(C)C ZINC000058580879 563144963 /nfs/dbraw/zinc/14/49/63/563144963.db2.gz QBWGJPGORQZSRX-WXVUKLJWSA-N 0 0 443.544 2.592 1 0 IFAFRN NS(=O)(=O)c1cc(C(=O)CSc2nc3cc4c(cc3[nH]2)OCCO4)ccc1Cl ZINC000058650314 563145983 /nfs/dbraw/zinc/14/59/83/563145983.db2.gz CPDWGRXCTGPNOE-UHFFFAOYSA-N 0 0 439.902 2.610 1 0 in-vitro IFAFRN O=C(c1cccc(Cl)c1)N1CCCN(Cc2nc3cccc4c(=O)[nH]nc([nH]2)c34)CC1 ZINC000059276421 563146413 /nfs/dbraw/zinc/14/64/13/563146413.db2.gz NUXDIRYBSBDRSD-UHFFFAOYSA-N 0 0 436.903 2.801 1 0 IFAFRN CC(=O)Nc1ccc(C(=O)N2CCOC[C@H]2c2cc(C(=O)NCc3ccccc3)no2)cc1 ZINC000061902334 563147757 /nfs/dbraw/zinc/14/77/57/563147757.db2.gz PDEXQWNTYZKUTA-NRFANRHFSA-N 0 0 448.479 2.777 3 0 IFAFRN CCCNC(=O)c1cc([C@@H]2CCCN(S(=O)(=O)c3cccc4cccnc43)C2)on1 ZINC000061905100 563148242 /nfs/dbraw/zinc/14/82/42/563148242.db2.gz BVWYTRQWPAJYED-MRXNPFEDSA-N 0 0 428.514 2.931 3 0 IFAFRN OC[C@@H]1CN(Cc2cccc(C(F)(F)F)c2)C[C@H](n2cnc3c2ncnc3NC2CC2)O1 ZINC000061905460 563148379 /nfs/dbraw/zinc/14/83/79/563148379.db2.gz DTZFQHAFDIPKIS-DLBZAZTESA-N 0 0 448.449 2.811 3 0 IFAFRN CC1=C(C(=O)N2CCOCC2)C[C@@H](CC(=O)NC2CCCC2)C(=O)N1Cc1ccccc1 ZINC000061922006 563149290 /nfs/dbraw/zinc/14/92/90/563149290.db2.gz FYEFDVPEBDBHFH-FQEVSTJZSA-N 0 0 439.556 2.617 3 0 IFAFRN CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NCCc2ccccn2)C(=O)N1Cc1ccccc1 ZINC000061923468 563149558 /nfs/dbraw/zinc/14/95/58/563149558.db2.gz BUBACVCJOJVMOV-FQEVSTJZSA-N 0 0 434.540 2.541 3 0 IFAFRN Cn1nc(C(C)(C)C)cc1C(=O)N1CCCC[C@H]1c1cc(C(=O)N2CCOCC2)no1 ZINC000061927514 563150189 /nfs/dbraw/zinc/15/01/89/563150189.db2.gz PUEPRUULMINJND-INIZCTEOSA-N 0 0 429.521 2.545 3 0 IFAFRN COc1cc(/C=c2\[nH]c3n(c2=O)[C@@H](c2ccc(F)cc2)CCCN=3)ccc1-n1cnc(C)c1 ZINC000064361649 563152634 /nfs/dbraw/zinc/15/26/34/563152634.db2.gz DXWQSSGEGUJTAI-GUBQRQEFSA-N 0 0 445.498 2.650 1 0 IFAFRN Cc1c(N2C(=O)C(Cl)=C(NCCc3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000064446897 563153143 /nfs/dbraw/zinc/15/31/43/563153143.db2.gz AWHNQAOEIUUAFA-UHFFFAOYSA-N 0 0 436.899 2.640 1 0 IFAFRN C[C@H](CNC(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000066098278 563158063 /nfs/dbraw/zinc/15/80/63/563158063.db2.gz ATSPAYQRYCXFET-MRXNPFEDSA-N 0 0 428.537 2.604 1 0 IFAFRN Cc1cc(F)ccc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1 ZINC000071282434 563161544 /nfs/dbraw/zinc/16/15/44/563161544.db2.gz NYSZVCQWENKRKM-UHFFFAOYSA-N 0 0 442.553 2.505 1 0 IFAFRN O=C1NCCN1c1ccc(S(=O)(=O)Oc2cccc(I)c2)cc1 ZINC000072108521 563163171 /nfs/dbraw/zinc/16/31/71/563163171.db2.gz FRNPGLVJURLOFF-UHFFFAOYSA-N 0 0 444.250 2.589 1 0 IFAFRN CN(C)S(=O)(=O)N1CCC[C@@H](Oc2cc(F)cc(NC(=O)Nc3cccnc3)c2)C1 ZINC000072112344 563163470 /nfs/dbraw/zinc/16/34/70/563163470.db2.gz BHGOQLGLRLNDFG-QGZVFWFLSA-N 0 0 437.497 2.514 1 0 IFAFRN CCCS(=O)(=O)Nc1cc(F)cc(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1F ZINC000072178914 563166371 /nfs/dbraw/zinc/16/63/71/563166371.db2.gz PREGAMPTNSRJSM-UHFFFAOYSA-N 0 0 425.417 2.649 1 0 IFAFRN O=C(Cn1c(=O)ccc2cnccc21)Nc1scc(Br)c1-c1nnc[nH]1 ZINC000072180253 563166845 /nfs/dbraw/zinc/16/68/45/563166845.db2.gz UJLHONOXXNLUDV-UHFFFAOYSA-N 0 0 431.275 2.644 1 0 IFAFRN COc1cccc(S(=O)(=O)N2CCO[C@@]23CCN(C(=O)Nc2ccccc2)C[C@@H]3F)c1 ZINC000073138655 563168823 /nfs/dbraw/zinc/16/88/23/563168823.db2.gz FIUPMMAMNDLSNH-PZJWPPBQSA-N 0 0 449.504 2.688 1 0 IFAFRN NC(=O)[C@@H](CCC(F)(F)F)N(CC1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000073158069 563169187 /nfs/dbraw/zinc/16/91/87/563169187.db2.gz NAUFYJYYOZPDMK-OAHLLOKOSA-N 0 0 442.887 2.954 1 0 IFAFRN O=C(CNS(=O)(=O)NCc1cccc(Oc2ccccc2)c1)NCc1ccccc1 ZINC000073280118 563171827 /nfs/dbraw/zinc/17/18/27/563171827.db2.gz QWTYBPYYKPMYRW-UHFFFAOYSA-N 0 0 425.510 2.719 1 0 IFAFRN Cc1nn(C)c(C)c1[N-]S(=O)(=O)c1ccc(N(C)Cc2ccc(C[NH+](C)C)cc2)nc1 ZINC000073280661 563171833 /nfs/dbraw/zinc/17/18/33/563171833.db2.gz JHCHRYZKNSMXII-UHFFFAOYSA-N 0 0 442.589 2.931 1 0 IFAFRN CSc1nn2c(nc(N3CCOCC3)cc2=O)n1Cc1cccc(Cl)c1Cl ZINC000084619693 563174720 /nfs/dbraw/zinc/17/47/20/563174720.db2.gz QZBWMSUPQAMTOI-UHFFFAOYSA-N 0 0 426.329 2.805 1 0 IFAFRN C=CC(=O)Nc1ccc(S(=O)(=O)N(C)CCN(C)C(=O)OCc2ccccc2)cc1 ZINC000084738925 563178920 /nfs/dbraw/zinc/17/89/20/563178920.db2.gz ZHCPWDNILMTDFE-UHFFFAOYSA-N 0 0 431.514 2.700 1 0 IFAFRN O[C@](Cn1cncn1)(CN1CCN(Cc2cccc(Cl)c2)CC1)c1ccc(F)cc1F ZINC000084804840 563179883 /nfs/dbraw/zinc/17/98/83/563179883.db2.gz DYWWDCSPEYVCIX-QFIPXVFZSA-N 0 0 447.917 2.915 1 0 IFAFRN CN1C(=O)N(c2nccc(C(F)(F)F)n2)C[C@H]1C(=O)NCc1ccc(F)cc1Cl ZINC000095566127 563183389 /nfs/dbraw/zinc/18/33/89/563183389.db2.gz GHCYPAGNANSAFX-LBPRGKRZSA-N 0 0 431.777 2.845 1 0 IFAFRN CCNC(=O)c1cc2c(c(-c3cccc(-c4cncnc4)c3)n1)[C@@H](CCO)N(C(C)=O)C2 ZINC000095568736 563183940 /nfs/dbraw/zinc/18/39/40/563183940.db2.gz KYUSNWFIEQEQHP-OAQYLSRUSA-N 0 0 431.496 2.741 3 0 IFAFRN CNc1nc(Nc2cc(OC)c(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F ZINC000095575295 563185640 /nfs/dbraw/zinc/18/56/40/563185640.db2.gz AVURIMQQYOEIAY-UHFFFAOYSA-N 0 0 441.410 2.770 1 0 IFAFRN C=CC(=O)N[C@H]1CCN(S(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)C1 ZINC000095575493 563185702 /nfs/dbraw/zinc/18/57/02/563185702.db2.gz HYENKMMXIIWENP-SFHVURJKSA-N 0 0 429.498 2.501 1 0 IFAFRN COc1ccc(Cn2cnc3c4nc(=O)n(Cc5ccc(OC)cc5)c-4nc(C)nc32)cc1 ZINC000095583552 563188366 /nfs/dbraw/zinc/18/83/66/563188366.db2.gz SXAVIEOFIPNGHZ-UHFFFAOYSA-N 0 0 442.479 2.910 1 0 IFAFRN COc1ccc(Cn2cnc3c4nc(=O)n(Cc5ccccc5OC)c-4ncnc32)cc1 ZINC000095584873 563188627 /nfs/dbraw/zinc/18/86/27/563188627.db2.gz KPRYUUVHOLFPFP-UHFFFAOYSA-N 0 0 428.452 2.602 1 0 IFAFRN CC(C)(C)NC(=O)NCCN1CCO[C@H](CNC(=O)c2cc(Cl)cc(Cl)c2)C1 ZINC000095590038 563189822 /nfs/dbraw/zinc/18/98/22/563189822.db2.gz VJRFWUNVUAFEDP-MRXNPFEDSA-N 0 0 431.364 2.522 1 0 IFAFRN COc1cccc(CN2CCC3(CCN(C(=O)CNC(C)=O)CC3)Oc3ccccc32)c1 ZINC000095596557 563191615 /nfs/dbraw/zinc/19/16/15/563191615.db2.gz CCUHMZFDDXPVDM-UHFFFAOYSA-N 0 0 437.540 2.982 1 0 IFAFRN C[C@@]1(C(=O)Nc2ccc3c(c2)OCCO3)CSCC(=O)N1CCOc1ccccc1 ZINC000095603066 563193367 /nfs/dbraw/zinc/19/33/67/563193367.db2.gz WJWPQSOZKJUPHW-QFIPXVFZSA-N 0 0 428.510 2.809 3 0 IFAFRN O=C(c1ccc(F)cc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1 ZINC000095795034 563194437 /nfs/dbraw/zinc/19/44/37/563194437.db2.gz ZLPGUURDRHYGHW-CQOQZXRMSA-N 0 0 431.467 2.699 1 0 IFAFRN O=C(c1ccccc1F)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1 ZINC000095871592 563194635 /nfs/dbraw/zinc/19/46/35/563194635.db2.gz WHMFVSQRSYIDSS-CQOQZXRMSA-N 0 0 431.467 2.699 1 0 IFAFRN O=C1[C@H](Cc2c[nH]c3ccccc23)NCCC12CCN(c1nccc(-n3cccn3)n1)CC2 ZINC000096173215 563195892 /nfs/dbraw/zinc/19/58/92/563195892.db2.gz QZSHBQLZNKETMJ-NRFANRHFSA-N 0 0 441.539 2.904 1 0 IFAFRN O=C1[C@@H](Cc2c[nH]c3ccccc23)NCCC12CCN(c1nccc(-n3cccn3)n1)CC2 ZINC000096173214 563195901 /nfs/dbraw/zinc/19/59/01/563195901.db2.gz QZSHBQLZNKETMJ-OAQYLSRUSA-N 0 0 441.539 2.904 1 0 IFAFRN COC(=O)[C@H](CC(C)C)NC(=O)CC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000096282501 563197062 /nfs/dbraw/zinc/19/70/62/563197062.db2.gz ODVMFVSTPSIKQQ-MSOLQXFVSA-N 0 0 434.533 2.786 1 0 IFAFRN COc1ccc(-c2ocnc2-c2cc(OC)c(OC)c(OC)c2)c2c1ncn2CC(N)=O ZINC000096931686 563198746 /nfs/dbraw/zinc/19/87/46/563198746.db2.gz DEWHVBLDWICICP-UHFFFAOYSA-N 0 0 438.440 2.878 1 0 IFAFRN CCCC(=O)NCCCn1c(=O)c(O)c(C(=O)NCc2ccc(F)cc2)nc1C(C)(C)C ZINC000096940403 563200203 /nfs/dbraw/zinc/20/02/03/563200203.db2.gz AUVYPTNRIKIXEQ-UHFFFAOYSA-N 0 0 446.523 2.622 1 0 IFAFRN COc1cc(/C=C/C(=O)NCCCCNC(=O)/C=C\c2ccc(O)c(OC)c2)ccc1O ZINC000095918952 291345152 /nfs/dbraw/zinc/34/51/52/291345152.db2.gz CHEMZHJQHCVLFI-NTLHZVPKSA-N 0 0 440.496 2.854 1 0 biogenic,in-vitro IFAFRN COc1cc(CC[C@H]2C[C@H](O)[C@H](CCO)[C@@H](c3cc(OC)c(O)c(OC)c3)O2)ccc1O ZINC000085596666 291345491 /nfs/dbraw/zinc/34/54/91/291345491.db2.gz WPROOIYPNXKDCW-QPBWXXGLSA-N 0 0 448.512 2.946 1 0 biogenic,in-vitro IFAFRN Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@]3(CNC(=S)Nc3ccc(F)cc3)O2)cc1 ZINC000015974125 524929839 /nfs/dbraw/zinc/92/98/39/524929839.db2.gz ACFCHHALVAZPES-CROMWVBPSA-N 0 0 437.496 2.934 1 0 IFAFRN Cc1nc(C)c(-c2n[nH]c3c2C(=O)c2c-3cccc2NC(=O)NN2CCN(C)CC2)s1 ZINC000000595002 562918421 /nfs/dbraw/zinc/91/84/21/562918421.db2.gz KRKQVGZXTNLQSV-UHFFFAOYSA-N 0 0 437.529 2.645 1 0 in-vivo IFAFRN CCNc1cnc(-c2cccs2)n(CC(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C)c1=O ZINC000001535349 562922441 /nfs/dbraw/zinc/92/24/41/562922441.db2.gz JPCPBCLMBUCKBM-CQSZACIVSA-N 0 0 430.452 2.676 1 0 IFAFRN CCOc1c(Br)cc([C@@H]2NS(=O)(=O)N=C3CCCCCN32)cc1OC ZINC000002660032 562929661 /nfs/dbraw/zinc/92/96/61/562929661.db2.gz OIEVXYJHIHYXKM-MRXNPFEDSA-N 0 0 432.340 2.978 3 0 IFAFRN O=C(CCC(=O)N(CC(=O)NCc1ccco1)Cc1ccc(F)cc1)Nc1ccccn1 ZINC000004092501 562941681 /nfs/dbraw/zinc/94/16/81/562941681.db2.gz TWJICNJVYDAEPO-UHFFFAOYSA-N 0 0 438.459 2.878 3 0 IFAFRN O=C(c1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1)N1CCN(c2ccccc2)CC1 ZINC000004763700 562943538 /nfs/dbraw/zinc/94/35/38/562943538.db2.gz MKPRBADKSRGHDI-UHFFFAOYSA-N 0 0 446.532 2.762 3 0 IFAFRN COC(=O)C[C@@H](NC(=O)OCc1ccccc1)[C@H](C(C)=O)C(=O)OCc1ccccc1 ZINC000005835495 562944983 /nfs/dbraw/zinc/94/49/83/562944983.db2.gz PSPFLYBTFUPGPA-CTNGQTDRSA-N 0 0 427.453 2.793 1 0 IFAFRN CCOc1cc(NC(C)=O)ccc1C(=O)NN1C(=O)CS[C@H]1c1ccc(O)c(OC)c1 ZINC000006040791 562945987 /nfs/dbraw/zinc/94/59/87/562945987.db2.gz KXOLTSWJLMEOTO-NRFANRHFSA-N 0 0 445.497 2.677 1 0 IFAFRN CCC[C@H](C(=O)NCCC(C)C)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N ZINC000006501465 562946961 /nfs/dbraw/zinc/94/69/61/562946961.db2.gz LFSAEXJZSHHPBK-MRXNPFEDSA-N 0 0 445.589 2.798 3 0 IFAFRN O=C(Nc1ccc2c(c1)OCCO2)[C@H]1CCCN1S(=O)(=O)c1cccc2cccnc21 ZINC000006577376 562947635 /nfs/dbraw/zinc/94/76/35/562947635.db2.gz YGRIAEZBSQKRPR-QGZVFWFLSA-N 0 0 439.493 2.798 3 0 IFAFRN CO[C@H]1OC[C@@]2(C)[C@@H]3C4=C(CN2C(=O)OC(C)(C)C)[C@H](C)[C@H](CO)[C@H](CO)[C@H]4CC[C@H]13 ZINC000008021671 562948920 /nfs/dbraw/zinc/94/89/20/562948920.db2.gz WEMWXXJMGGSPCU-YMTAWLFQSA-N 0 0 437.577 2.804 1 0 IFAFRN COc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)C2)c1 ZINC000008583821 562949886 /nfs/dbraw/zinc/94/98/86/562949886.db2.gz PYAFGIPVCPFKMN-MRXNPFEDSA-N 0 0 441.509 2.576 1 0 IFAFRN COc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)C2)c1 ZINC000008583822 562949852 /nfs/dbraw/zinc/94/98/52/562949852.db2.gz PYAFGIPVCPFKMN-INIZCTEOSA-N 0 0 441.509 2.576 1 0 IFAFRN CC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@@H]3C(=O)Nc3cccc(F)c3)cc2C[C@H]1C ZINC000009428896 562970564 /nfs/dbraw/zinc/97/05/64/562970564.db2.gz KLRBJWHLBIVOQP-SPLOXXLWSA-N 0 0 445.516 2.915 3 0 IFAFRN CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)C2)cc1 ZINC000009465962 562971615 /nfs/dbraw/zinc/97/16/15/562971615.db2.gz MSFCMVJUJGWJLJ-VQIMIIECSA-N 0 0 437.496 2.606 3 0 IFAFRN COc1cccc(COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1OC ZINC000009465823 562971640 /nfs/dbraw/zinc/97/16/40/562971640.db2.gz IFICVDRZQMVLSF-UHFFFAOYSA-N 0 0 425.528 2.909 3 0 IFAFRN Cc1ncc2c(c1CNS(=O)(=O)N(C)C)CCN(C(=O)/C=C/c1ccccc1Cl)C2 ZINC000011995951 562980224 /nfs/dbraw/zinc/98/02/24/562980224.db2.gz ISJMAQIZABPCGG-CMDGGOBGSA-N 0 0 448.976 2.538 1 0 IFAFRN Cc1cnc(-n2ncc(C(=O)NC[C@@H]3COCCO3)c2C2CC2)nc1-c1cccs1 ZINC000012079494 562980650 /nfs/dbraw/zinc/98/06/50/562980650.db2.gz VBQYSWRDXQFDIO-OAHLLOKOSA-N 0 0 425.514 2.722 1 0 IFAFRN COc1cc(CN2CCC[C@@H](n3cc(C(=O)N4CCCCC4)nn3)C2)cc(OC)c1OC ZINC000012126174 562980779 /nfs/dbraw/zinc/98/07/79/562980779.db2.gz AIOJGDIPHMLQHU-GOSISDBHSA-N 0 0 443.548 2.767 1 0 IFAFRN COC(=O)/C=C/c1ccc2c(c1)S(=O)(=O)N(c1cccc(OC)c1)[C@H]2CC(=O)OC ZINC000012478789 562982352 /nfs/dbraw/zinc/98/23/52/562982352.db2.gz SYVPERZYXOAHCD-LNENJAERSA-N 0 0 431.466 2.695 3 0 IFAFRN C/C=C(/C)C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@H](C(N)=O)N(C(=O)c2ccccc2)C3)c1 ZINC000013478970 562989223 /nfs/dbraw/zinc/98/92/23/562989223.db2.gz DIHZUGAJTIHPPI-QCBWBPOVSA-N 0 0 446.507 2.855 3 0 IFAFRN CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)Cc1ccccc1)C(C)C ZINC000013488648 562989734 /nfs/dbraw/zinc/98/97/34/562989734.db2.gz VOHJEUUAZSQHKE-ACIOBRDBSA-N 0 0 446.588 2.749 1 0 IFAFRN CN1CCN(c2nc(NCCc3ccc(O)cc3)nc(OCCCc3ccccc3)n2)CC1 ZINC000013492561 562990776 /nfs/dbraw/zinc/99/07/76/562990776.db2.gz BJSIBLAVYSQLDC-UHFFFAOYSA-N 0 0 448.571 2.995 1 0 IFAFRN Cc1ccnc(CNC(=O)Cn2c(C)cnc(NCC(F)(F)c3ccccc3)c2=O)c1 ZINC000013493142 562990857 /nfs/dbraw/zinc/99/08/57/562990857.db2.gz LBLGAOMZMYPAKE-UHFFFAOYSA-N 0 0 427.455 2.775 1 0 IFAFRN Cc1ccnc(CNC(=O)Cn2c(C)cnc(NCC(F)(F)c3ccccc3)c2=O)c1F ZINC000013493144 562990863 /nfs/dbraw/zinc/99/08/63/562990863.db2.gz ISVTWMHMTZONOV-UHFFFAOYSA-N 0 0 445.445 2.915 1 0 IFAFRN COc1ccc(Cc2cnc(N)nc2N)cc1OCCCCN1C(=O)c2ccccc2C1=O ZINC000013532488 562992141 /nfs/dbraw/zinc/99/21/41/562992141.db2.gz IOXBFROQBBWJBD-UHFFFAOYSA-N 0 0 447.495 2.696 1 0 IFAFRN COc1ccc(Cc2cn(Cc3ccc(OC)cc3)c(NC3=NC(=O)N(C)C3=O)n2)cc1 ZINC000013555906 562993146 /nfs/dbraw/zinc/99/31/46/562993146.db2.gz USFHMQUNULPGAQ-UHFFFAOYSA-N 0 0 433.468 2.942 3 0 IFAFRN COc1ccc2c(c1)CO[P@](=O)(OC[C@@H]1C=C[C@H](n3cnc4c3ncnc4N)O1)O2 ZINC000013561213 562994417 /nfs/dbraw/zinc/99/44/17/562994417.db2.gz HXQYDBZWQGKLTA-ADPVGMCCSA-N 0 0 431.345 2.605 1 0 IFAFRN CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1ccc(N2CCOCC2)cc1)C(C)(C)C ZINC000013588290 562995885 /nfs/dbraw/zinc/99/58/85/562995885.db2.gz RMFDZNQYKLNRBN-DENIHFKCSA-N 0 0 447.576 2.891 1 0 IFAFRN COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1[C@@H](O)O[C@H](c3ccoc3)C[C@@]12C ZINC000013607537 562997541 /nfs/dbraw/zinc/99/75/41/562997541.db2.gz GBFCRFCLNSWPNN-JGOLWJLGSA-N 0 0 434.485 2.792 1 0 IFAFRN COc1cc([C@@H]2c3[nH]c4ccccc4c3[C@@H](OCCO)[C@H]3COC(=O)N32)cc(OC)c1O ZINC000013652052 562999289 /nfs/dbraw/zinc/99/92/89/562999289.db2.gz KZCZUWMFDUSQSG-QPJICYPMSA-N 0 0 440.452 2.865 1 0 IFAFRN O=C1c2ccccc2C(=O)N1CCCOc1ccc2c(=O)cc(N3CCOCC3)oc2c1 ZINC000013676994 563000627 /nfs/dbraw/zinc/00/06/27/563000627.db2.gz CTPRUQNDGQBGQG-UHFFFAOYSA-N 0 0 434.448 2.695 1 0 IFAFRN COCCOCC[N@@H+]1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)[O-])[C@H]1c1ccc(OC)cc1 ZINC000013746882 563004179 /nfs/dbraw/zinc/00/41/79/563004179.db2.gz PUULHSKEAHPNQB-AJSBUHFISA-N 0 0 443.496 2.928 1 0 IFAFRN NC(=O)c1cccc(CN2C(=O)N3[C@H](Cc4ccccc4)[C@@H]3[C@@H](O)[C@H]2Cc2ccccc2)c1 ZINC000013782673 563006887 /nfs/dbraw/zinc/00/68/87/563006887.db2.gz SKMGKCYNGDWRTO-QZFNVYCHSA-N 0 0 441.531 2.989 1 0 IFAFRN CCCCSc1ncnc2c1c(I)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O ZINC000013809473 563008860 /nfs/dbraw/zinc/00/88/60/563008860.db2.gz LQQNUTDNTDAZFF-PMXXHBEXSA-N 0 0 449.314 2.567 1 0 IFAFRN CC(C)Nc1cccnc1N1CCN(C(=O)c2ccc(C(=O)Nc3ccccn3)cn2)CC1 ZINC000013818483 563009694 /nfs/dbraw/zinc/00/96/94/563009694.db2.gz LRXGSAWZESCFRF-UHFFFAOYSA-N 0 0 445.527 2.907 1 0 IFAFRN CS(=O)(=O)c1ccc(CNC(=O)[C@]2(C(F)(F)F)C/C(=C/CCO)CCCO2)cc1 ZINC000013829197 563010885 /nfs/dbraw/zinc/01/08/85/563010885.db2.gz VIZDLFSGEMIVID-UWUILNLYSA-N 0 0 435.464 2.517 3 0 IFAFRN CS(=O)(=O)c1ccc(CNC(=O)[C@@]2(C(F)(F)F)C/C(=C/CCO)CCCO2)cc1 ZINC000013829195 563010923 /nfs/dbraw/zinc/01/09/23/563010923.db2.gz VIZDLFSGEMIVID-DCHWLEDHSA-N 0 0 435.464 2.517 3 0 IFAFRN CS(=O)(=O)c1ccc(CNC(=O)[C@]2(C(F)(F)F)C[C@@H](CCCO)CCCO2)cc1 ZINC000013829144 563010928 /nfs/dbraw/zinc/01/09/28/563010928.db2.gz MLCPHCWQPWCFJO-KSSFIOAISA-N 0 0 437.480 2.597 3 0 IFAFRN O=CNCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1 ZINC000013832056 563011287 /nfs/dbraw/zinc/01/12/87/563011287.db2.gz VZHGOJYRHRQVCT-UHFFFAOYSA-N 0 0 435.524 2.786 1 0 IFAFRN CCCCc1nn([C@H](C)CO)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013832682 563011461 /nfs/dbraw/zinc/01/14/61/563011461.db2.gz ODIKHAXFUUMWOA-MRXNPFEDSA-N 0 0 433.516 2.836 1 0 IFAFRN CCCCNC(=O)C(=O)[C@@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 ZINC000013833746 563011848 /nfs/dbraw/zinc/01/18/48/563011848.db2.gz GOYRCQFAGVGQLH-MOPGFXCFSA-N 0 0 433.549 2.708 1 0 IFAFRN COc1cc(Cn2cnc3c2nc(N)[nH]c3=S)c(Br)c(OC)c1OC ZINC000014974573 563016805 /nfs/dbraw/zinc/01/68/05/563016805.db2.gz RWNQSAJAMOFEFO-UHFFFAOYSA-N 0 0 426.296 2.908 1 0 IFAFRN COCCN1CCN(C(=O)c2ccc3nc(Cc4ccc(OC)c(OC)c4)oc3c2)CC1 ZINC000014979391 563017259 /nfs/dbraw/zinc/01/72/59/563017259.db2.gz MKBXYVIVKHASKA-UHFFFAOYSA-N 0 0 439.512 2.840 3 0 IFAFRN CC(=O)N1CCc2cc(S(=O)(=O)N[C@H](C(=O)N[C@@H](C)c3ccccc3)C(C)C)ccc21 ZINC000015890116 563018277 /nfs/dbraw/zinc/01/82/77/563018277.db2.gz WSBKTZHSUAZLNL-AOMKIAJQSA-N 0 0 443.569 2.776 3 0 IFAFRN CCN1C(=O)[C@@H]2[C@H](C1=O)[C@]1(C)C(=O)N(c3ccc(OC)cc3)C(=O)N1[C@@H]2c1ccc(C)cc1 ZINC000015936626 563018856 /nfs/dbraw/zinc/01/88/56/563018856.db2.gz QZRAJORBFCKZFY-KYCQWFEFSA-N 0 0 447.491 2.907 3 0 IFAFRN COC(=O)[C@](Cc1ccc2c(c1)OCO2)(NC(=O)c1ccccc1)P(=O)(OC)OC ZINC000017211144 563021669 /nfs/dbraw/zinc/02/16/69/563021669.db2.gz SKONUVMCTZPLQM-HXUWFJFHSA-N 0 0 435.369 2.743 1 0 IFAFRN CCOC(=O)N1CCC(Nc2c(=O)c(=O)c2NCCCN(CC)c2cccc(C)c2)CC1 ZINC000017836796 563022094 /nfs/dbraw/zinc/02/20/94/563022094.db2.gz FIIIEFCNMIRWPL-IGTPHTRBSA-N 0 0 442.560 2.621 1 0 IFAFRN CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)[C@H]2CC(=O)N(CCc3ccccc3)C2)cc1 ZINC000023762216 563027244 /nfs/dbraw/zinc/02/72/44/563027244.db2.gz MSFCMVJUJGWJLJ-APWZRJJASA-N 0 0 437.496 2.606 3 0 IFAFRN COc1cc2nc(N3CCN(C(=O)[C@H]4C[C@@H]4c4ccccc4)CC3)nc(N)c2cc1OC ZINC000025963171 563027614 /nfs/dbraw/zinc/02/76/14/563027614.db2.gz QSRCXSDOJVDQBI-SJORKVTESA-N 0 0 433.512 2.682 1 0 IFAFRN COc1cc2nc(N3CCN(C(=O)[C@H]4C[C@H]4c4ccccc4)CC3)nc(N)c2cc1OC ZINC000025963182 563027621 /nfs/dbraw/zinc/02/76/21/563027621.db2.gz QSRCXSDOJVDQBI-IRXDYDNUSA-N 0 0 433.512 2.682 1 0 IFAFRN Cc1cc(-c2nnn(C)n2)cc(C)c1OCCCCCc1cc(COCOCCO)no1 ZINC000025965905 563027717 /nfs/dbraw/zinc/02/77/17/563027717.db2.gz MSILANCOODDISV-UHFFFAOYSA-N 0 0 445.520 2.757 1 0 IFAFRN COc1cc2c(c(OC)c1)C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O ZINC000026027101 563028806 /nfs/dbraw/zinc/02/88/06/563028806.db2.gz SJVAVJFCYQMQJM-UHFFFAOYSA-N 0 0 446.264 2.970 1 0 IFAFRN COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3CO[C@@H](CCO)[C@@H]32)OCO4)cc(OC)c1OC ZINC000026250438 563030032 /nfs/dbraw/zinc/03/00/32/563030032.db2.gz WQFMBDQNOZXBLC-XMLDOQAMSA-N 0 0 444.480 2.634 1 0 IFAFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3CO[C@@H](CC(C)=O)[C@H]32)OCO4)cc(OC)c1O ZINC000026252987 563030034 /nfs/dbraw/zinc/03/00/34/563030034.db2.gz BOXQRICWXXMORN-UYZHFKKYSA-N 0 0 442.464 2.927 1 0 IFAFRN CN(NS(=O)(=O)/C=C/c1ccccc1)S(=O)(=O)c1ccc(Br)cc1 ZINC000026251855 563030091 /nfs/dbraw/zinc/03/00/91/563030091.db2.gz CIMCKYLZVDHCST-VAWYXSNFSA-N 0 0 431.333 2.575 1 0 IFAFRN CC(C)N1Cc2ccc(C(=O)N(C)CCC3CC[NH2+]CC3)cc2C[C@H](CC(=O)[O-])C1=O ZINC000026498084 563032590 /nfs/dbraw/zinc/03/25/90/563032590.db2.gz SILCDNIUFOQMNJ-OAQYLSRUSA-N 0 0 429.561 2.532 1 0 IFAFRN CC(C)N1Cc2ccc(C(=O)N(C)CCC3CC[NH2+]CC3)cc2C[C@@H](CC(=O)[O-])C1=O ZINC000026498081 563032621 /nfs/dbraw/zinc/03/26/21/563032621.db2.gz SILCDNIUFOQMNJ-NRFANRHFSA-N 0 0 429.561 2.532 1 0 IFAFRN Cc1cn([C@@H]2C=C[C@@H](CO[P@@]3(=O)OCc4c(Cl)cccc4O3)O2)c(=O)[nH]c1=O ZINC000026726823 563035845 /nfs/dbraw/zinc/03/58/45/563035845.db2.gz IMUOYDBGQMLQRT-FKHOADLQSA-N 0 0 426.749 2.686 1 0 IFAFRN COc1cc(OC[C@H](O)CN2CCN(c3ccccc3Cl)CC2)cc(OC)c1OC ZINC000026751093 563036642 /nfs/dbraw/zinc/03/66/42/563036642.db2.gz UTEIUZMKZCJZGB-MRXNPFEDSA-N 0 0 436.936 2.928 1 0 IFAFRN COc1ccc([S@@](=O)[C@@H]2CC(=O)O[C@@H](C)CCCC=C[C@@H]3C[C@H](O)C[C@H]3[C@@H]2O)cc1 ZINC000027073770 563038975 /nfs/dbraw/zinc/03/89/75/563038975.db2.gz LNLIDCISFIYWLB-DSGLJZNOSA-N 0 0 436.570 2.981 1 0 IFAFRN CC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(C)C ZINC000027097896 563039533 /nfs/dbraw/zinc/03/95/33/563039533.db2.gz CQPKNOWRJNOBOI-RBUKOAKNSA-N 0 0 433.549 2.564 1 0 IFAFRN CC(C)N1C(=O)c2ccccc2[C@@H](NC(=O)[C@H](C)NC(=O)CC2CCCCC2)C(=O)N1C ZINC000027109075 563040031 /nfs/dbraw/zinc/04/00/31/563040031.db2.gz JLQLEAFPUREBCN-HRAATJIYSA-N 0 0 442.560 2.557 1 0 IFAFRN COc1ccc([C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)C[C@@H]2[NH3+])cc1 ZINC000027410893 563041894 /nfs/dbraw/zinc/04/18/94/563041894.db2.gz GHJQPYXMXWLRCK-APWZRJJASA-N 0 0 438.459 2.508 1 0 IFAFRN COc1cccc(/C=C/C(=O)N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)CC2)c1 ZINC000027415522 563041954 /nfs/dbraw/zinc/04/19/54/563041954.db2.gz UNKUWABQOAKROC-BQYQJAHWSA-N 0 0 449.511 2.600 1 0 IFAFRN O=C1O[C@@H](COc2ccon2)CN1c1ccc(C2=CCN(C(=S)CO)CC2)c(F)c1 ZINC000027415443 563041960 /nfs/dbraw/zinc/04/19/60/563041960.db2.gz DSFZWSHBZLNVOR-OAHLLOKOSA-N 0 0 433.461 2.627 1 0 IFAFRN COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(C)s4)CC3)nc(N)c2cc1OC ZINC000027421134 563042066 /nfs/dbraw/zinc/04/20/66/563042066.db2.gz ISKJYFIPUQHVNA-VOTSOKGWSA-N 0 0 439.541 2.961 1 0 IFAFRN Cc1oc(-c2ccccc2)nc1CCN1[C@]2(CC(=O)NC2=O)c2ccccc2S1(=O)=O ZINC000027524078 563043021 /nfs/dbraw/zinc/04/30/21/563043021.db2.gz WVDZEIYQUZYZPK-JOCHJYFZSA-N 0 0 437.477 2.979 1 0 IFAFRN CC(=O)Nc1ccc(-c2nnc(=O)n3c(Br)c(Br)[nH]c23)cc1 ZINC000028013748 563049773 /nfs/dbraw/zinc/04/97/73/563049773.db2.gz SJTOZAWOROCTBQ-UHFFFAOYSA-N 0 0 427.056 2.980 1 0 IFAFRN CC(C)CC(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1 ZINC000028100386 563050642 /nfs/dbraw/zinc/05/06/42/563050642.db2.gz HKVBUWBJODATAO-UHFFFAOYSA-N 0 0 434.606 2.965 1 0 IFAFRN C[C@H](NC(=O)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C ZINC000028113653 563050915 /nfs/dbraw/zinc/05/09/15/563050915.db2.gz FMCPYCIRHKDRPT-JXFKEZNVSA-N 0 0 426.513 2.509 1 0 IFAFRN Cc1c(N2C[C@H]3[C@@H](C2)CCC[C@H]3[NH3+])c(F)c(N)c2c(=O)c(C(=O)[O-])cn([C@@H]3C[C@@H]3F)c12 ZINC000028389953 563054342 /nfs/dbraw/zinc/05/43/42/563054342.db2.gz SXRKWXPUDGZSID-ZVJHWVFESA-N 0 0 432.471 2.576 1 0 IFAFRN CNC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O ZINC000028524003 563056341 /nfs/dbraw/zinc/05/63/41/563056341.db2.gz ZVDXMVLKAYBGOS-WTRWFAFPSA-N 0 0 447.484 2.793 1 0 IFAFRN CCNC(=O)C(CC)(CC)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O ZINC000028822900 563065773 /nfs/dbraw/zinc/06/57/73/563065773.db2.gz ISYBSPODGQIOTR-OAQYLSRUSA-N 0 0 434.540 2.885 1 0 IFAFRN COc1ccc(Cl)cc1C[C@@H]1CNC(=O)CN(C(=O)N[C@@H](C)c2ccccc2)C1=O ZINC000028894994 563068706 /nfs/dbraw/zinc/06/87/06/563068706.db2.gz GPEPQPOPJWAZHO-WMLDXEAASA-N 0 0 429.904 2.937 1 0 IFAFRN CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c-3n[nH]c2-c2snnc2C)C(=O)O1 ZINC000028949220 563069395 /nfs/dbraw/zinc/06/93/95/563069395.db2.gz FSSZAHJZGXJJHL-HNNXBMFYSA-N 0 0 438.513 2.854 1 0 IFAFRN CCS(=O)(=O)n1c2ccc(C(=O)N3CCC(C)CC3)cc2c2c1CN([C@H]1CCOC1)C2 ZINC000028955327 563070176 /nfs/dbraw/zinc/07/01/76/563070176.db2.gz BHSKDPVGAWQFCB-SFHVURJKSA-N 0 0 445.585 2.816 1 0 IFAFRN CCn1c2[nH]c(-c3cnn(-c4ccc(C(F)(F)F)nc4)c3)nc2c(=O)n(CC2CC2)c1=O ZINC000029056571 563073512 /nfs/dbraw/zinc/07/35/12/563073512.db2.gz OQUMIZKQRHEKML-UHFFFAOYSA-N 0 0 445.405 2.583 1 0 IFAFRN CCn1c2[nH]c(-c3cnn(-c4ccc(C(F)(F)F)nc4)c3)nc2c(=O)n(CC(C)C)c1=O ZINC000029056567 563073513 /nfs/dbraw/zinc/07/35/13/563073513.db2.gz XCXPBKCUKHGLIE-UHFFFAOYSA-N 0 0 447.421 2.829 1 0 IFAFRN CNC(=O)N[C@@H](C(=O)NC)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1 ZINC000029127909 563075035 /nfs/dbraw/zinc/07/50/35/563075035.db2.gz OPSAGGTUXAUPMW-LJQANCHMSA-N 0 0 437.525 2.966 1 0 IFAFRN Cn1cc(-c2ccccc2)cc(NC(=O)N2CCC(n3c4cccnc4[nH]c3=O)CC2)c1=O ZINC000029128754 563075221 /nfs/dbraw/zinc/07/52/21/563075221.db2.gz ANGZYJHVTPDSFK-UHFFFAOYSA-N 0 0 444.495 2.959 1 0 IFAFRN COc1ccc(NC(=O)C[C@@H]2CCc3cc(Br)cc4[nH]c(=O)c(=O)n2c34)cc1 ZINC000029327358 563078004 /nfs/dbraw/zinc/07/80/04/563078004.db2.gz ZMQKGIWFNQBKSX-AWEZNQCLSA-N 0 0 444.285 2.977 1 0 IFAFRN COC(=O)[C@@H](NC(=O)c1ccccc1)c1ccc(OC)c(I)c1 ZINC000040584553 563105373 /nfs/dbraw/zinc/10/53/73/563105373.db2.gz KZGNVWOLJFURSX-HNNXBMFYSA-N 0 0 425.222 2.944 1 0 IFAFRN CN(C(=O)OC(C)(C)C)[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O ZINC000029402541 563079348 /nfs/dbraw/zinc/07/93/48/563079348.db2.gz PMOSFSDURALSCQ-WOJBJXKFSA-N 0 0 425.529 2.677 1 0 IFAFRN CCOC(=O)[C@]1(C(=O)[O-])Oc2ccc(C[C@@H](C)[NH2+]C[C@H](O)c3cccc(Cl)c3)cc2O1 ZINC000029560801 563082407 /nfs/dbraw/zinc/08/24/07/563082407.db2.gz YYYUACPGSFCIFC-LEXZLQQCSA-N 0 0 449.887 2.709 1 0 IFAFRN O=C(c1c2cc(Cl)c(Cl)cc2n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1Cl)C(F)(F)F ZINC000033505290 563084508 /nfs/dbraw/zinc/08/45/08/563084508.db2.gz STPOFQBEBXSRKU-IDTAVKCVSA-N 0 0 448.608 2.958 1 0 IFAFRN CC1CCC(NC(=O)c2cn(CCN3CCOCC3)c3nc(Cl)ccc3c2=O)CC1 ZINC000035050274 563089091 /nfs/dbraw/zinc/08/90/91/563089091.db2.gz PAFOFDRTWYLLEW-UHFFFAOYSA-N 0 0 432.952 2.691 1 0 IFAFRN CCOC(=O)c1c(SC)nn2c1nnn(-c1cc(OC(C)C)c(Cl)cc1F)c2=O ZINC000035245060 563089567 /nfs/dbraw/zinc/08/95/67/563089567.db2.gz UOTKOUJWALBVQC-UHFFFAOYSA-N 0 0 441.872 2.754 1 0 IFAFRN CCc1cc(N2CCC[C@@H]2CC(=O)NCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1 ZINC000035273343 563089763 /nfs/dbraw/zinc/08/97/63/563089763.db2.gz QZMBUROFNSSUCP-GOSISDBHSA-N 0 0 434.500 2.629 1 0 IFAFRN COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccccc1 ZINC000035827474 563090049 /nfs/dbraw/zinc/09/00/49/563090049.db2.gz YFQHJDFCAGQPRS-DXIQSLLYSA-N 0 0 434.492 2.776 1 0 IFAFRN COC(=O)Cn1cc(-c2cc(NCCc3c(F)cccc3Cl)nc(OC)n2)ccc1=O ZINC000035984704 563090610 /nfs/dbraw/zinc/09/06/10/563090610.db2.gz KHARTMVADHNSCA-UHFFFAOYSA-N 0 0 446.866 2.934 1 0 IFAFRN Cn1ncnc1COc1nn2c(cnnc2-c2ccccc2F)c1-c1cccc(CO)c1 ZINC000036088270 563090843 /nfs/dbraw/zinc/09/08/43/563090843.db2.gz NKSBSXBZWIZUKS-UHFFFAOYSA-N 0 0 431.431 2.797 1 0 IFAFRN O=C([O-])c1ccc(-c2cccc(-c3nn4c(nc(N5CC[NH2+]CC5)cc4=O)s3)c2)cc1 ZINC000036381006 563093742 /nfs/dbraw/zinc/09/37/42/563093742.db2.gz IPUKQDAXCONVQT-UHFFFAOYSA-N 0 0 433.493 2.593 3 0 IFAFRN COc1cc([C@H]2[C@@H](O)N(C)C(=O)[C@]23CCCN3C)c(Br)cc1Br ZINC000036445370 563095287 /nfs/dbraw/zinc/09/52/87/563095287.db2.gz XPXNSHHFRHGAHC-LZWOXQAQSA-N 0 0 448.155 2.559 1 0 IFAFRN O=CN1CCN(/C=C2\N=C3CN=C(c4ccccc4)c4cc(Cl)ccc4N3C2=O)CC1 ZINC000039215748 563098908 /nfs/dbraw/zinc/09/89/08/563098908.db2.gz ABEXNVZPPKWUGG-RGEXLXHISA-N 0 0 433.899 2.552 1 0 IFAFRN CC(=O)O[C@H]1CCC(C)(C)[C@]2(O)[C@@H](OC(C)=O)[C@@H]3OC(=O)[C@@H]4c5ccoc5C[C@@H]([C@@H]34)[C@@]12C ZINC000040392496 563099913 /nfs/dbraw/zinc/09/99/13/563099913.db2.gz QAYOIGPJKWWLOT-WXRFRXGMSA-N 0 0 446.496 2.512 1 0 in-vitro IFAFRN COCCOCCOCCOc1ccc(C2=N[C@@](C)(C(=O)OC(C)C)CS2)c(O)c1 ZINC000040564482 563104689 /nfs/dbraw/zinc/10/46/89/563104689.db2.gz ADQJLJMIJZXDEQ-OAQYLSRUSA-N 0 0 441.546 2.654 1 0 IFAFRN CC(C)(C)[C@H]1C(=O)C(C2=NS(=O)(=O)c3ccccc3N2)C(=O)N1Cc1ccccn1 ZINC000040764043 563106489 /nfs/dbraw/zinc/10/64/89/563106489.db2.gz BRDHLAMUNUCOII-GOSISDBHSA-N 0 0 426.498 2.864 1 0 IFAFRN COc1ccc2c(=O)cc(C(=O)N[C@H]3CCCN(Cc4ccc5c(c4)OCO5)C3)oc2c1 ZINC000040810620 563106855 /nfs/dbraw/zinc/10/68/55/563106855.db2.gz DWQFUFCYKVFGPY-INIZCTEOSA-N 0 0 436.464 2.925 1 0 IFAFRN CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCC(N)=O ZINC000040848498 563107776 /nfs/dbraw/zinc/10/77/76/563107776.db2.gz ILVXQPRFMVXZRH-UHFFFAOYSA-N 0 0 447.520 3.502 1 0 IFAFRN CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3cc(C(F)(F)F)ccn3)CC1)C(=O)C2 ZINC000040874000 563109286 /nfs/dbraw/zinc/10/92/86/563109286.db2.gz NFEGXFQTMLGKTQ-AUUYWEPGSA-N 0 0 445.507 2.948 1 0 IFAFRN COc1ccccc1CNc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1C(N)=O ZINC000040894016 563110235 /nfs/dbraw/zinc/11/02/35/563110235.db2.gz RODYBVRGIWUXPS-UHFFFAOYSA-N 0 0 434.500 2.776 1 0 IFAFRN CCCCNC(=O)CC[C@@H](NS(=O)(=O)c1cc(C)ccc1Cl)C(=O)NCCCC ZINC000040901578 563111020 /nfs/dbraw/zinc/11/10/20/563111020.db2.gz NSXPDQBWIVSVJB-QGZVFWFLSA-N 0 0 446.013 2.908 1 0 IFAFRN CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CC3)cc1 ZINC000040915414 563111359 /nfs/dbraw/zinc/11/13/59/563111359.db2.gz CMCGTVHKVIHYHE-UHFFFAOYSA-N 0 0 432.523 2.859 1 0 IFAFRN CC(C)(C)c1ccc(CSc2ncnc3c2ccn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 ZINC000040919139 563112036 /nfs/dbraw/zinc/11/20/36/563112036.db2.gz MZUBWQKPLLCRFU-NEYJZJCJSA-N 0 0 429.542 2.633 1 0 IFAFRN COc1c(C)c(OC)c(OC)c2c1C[C@H]1CN(C)CC(=O)N1[C@H]2COCc1ccccc1 ZINC000040938617 563113206 /nfs/dbraw/zinc/11/32/06/563113206.db2.gz PHTRCYKJPVIUAJ-ICSRJNTNSA-N 0 0 440.540 2.977 1 0 IFAFRN COCCNc1ncc2c(n1)n(-c1cccc(OC)c1)c(=O)n2Cc1c(F)cccc1F ZINC000040949357 563113704 /nfs/dbraw/zinc/11/37/04/563113704.db2.gz JVPIASFXOWDRKZ-UHFFFAOYSA-N 0 0 441.438 2.976 1 0 IFAFRN CCOC(=O)N1CC=C(c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)CC1 ZINC000040952142 563114096 /nfs/dbraw/zinc/11/40/96/563114096.db2.gz WYXBFEBWEUPQSH-UHFFFAOYSA-N 0 0 444.435 2.784 1 0 IFAFRN O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCN(C(=O)C2CC2)CC1 ZINC000040957067 563114825 /nfs/dbraw/zinc/11/48/25/563114825.db2.gz HMBFKXWVDIGBEJ-UHFFFAOYSA-N 0 0 448.498 2.738 1 0 IFAFRN COc1ccc(S(=O)(=O)N[C@H](C)CCN2CCN(c3ccccc3OC)CC2)cc1 ZINC000040972489 563114909 /nfs/dbraw/zinc/11/49/09/563114909.db2.gz AKVGJPMPJJAWLP-GOSISDBHSA-N 0 0 433.574 2.583 1 0 IFAFRN CCCCCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 ZINC000040974136 563115141 /nfs/dbraw/zinc/11/51/41/563115141.db2.gz XUEPOKTYBGGXOG-SFHVURJKSA-N 0 0 444.511 2.672 1 0 IFAFRN COc1ccc([C@H]2CC(c3ccc(OC)c(OC)c3)=NN2C(=O)CO[N+](=O)[O-])c(OC)c1 ZINC000043077408 563118419 /nfs/dbraw/zinc/11/84/19/563118419.db2.gz CJUSRFWYSOUUIC-QGZVFWFLSA-N 0 0 445.428 2.607 1 0 IFAFRN CCOC(=O)[C@H](C)N1c2cc(N3C(=O)C4=C(CCCC4)C3=O)c(F)cc2O[C@H](C)C1=O ZINC000045299136 563128979 /nfs/dbraw/zinc/12/89/79/563128979.db2.gz ZTSLFICRFROITB-NWDGAFQWSA-N 0 0 430.432 2.635 1 0 IFAFRN CCN1CN(Cc2cccc(NC(=O)NCCc3ccccc3)c2)S(=O)(=O)N1CC ZINC000045369117 563133344 /nfs/dbraw/zinc/13/33/44/563133344.db2.gz OLTLTSGBJPGSRR-UHFFFAOYSA-N 0 0 431.562 2.628 1 0 IFAFRN CCSCCn1c(=O)c2c(nc(Cc3cccs3)n2C)n(Cc2ccco2)c1=O ZINC000045375322 563133717 /nfs/dbraw/zinc/13/37/17/563133717.db2.gz QZPINWXZBCTSMC-UHFFFAOYSA-N 0 0 430.555 2.943 1 0 IFAFRN C[C@H]1CN(C(=O)c2ccc(N3CCOCC3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1 ZINC000049054688 563137157 /nfs/dbraw/zinc/13/71/57/563137157.db2.gz OFKXOYWUQSXFMA-SFHVURJKSA-N 0 0 432.524 2.991 1 0 IFAFRN Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC[C@H](C(=O)N[C@@H]2CCCC[C@@H]2C)C1 ZINC000049694026 563139048 /nfs/dbraw/zinc/13/90/48/563139048.db2.gz PPZYXLPJPZNQIS-MBQAQYTJSA-N 0 0 438.594 2.611 3 0 IFAFRN CC(=O)O[C@]1(C)CC[C@H](C(C)C)[C@H]2[C@H]3O[C@H](C[C@](C)(O)[C@@H](O)CC[C@@]3(C)OC(C)=O)[C@H]21 ZINC000049783958 563139605 /nfs/dbraw/zinc/13/96/05/563139605.db2.gz KHUQOYYLDDDPIZ-WBTRQGOWSA-N 0 0 440.577 2.992 1 0 IFAFRN COc1ccccc1[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C[C@H]1[NH3+] ZINC000058504210 563143680 /nfs/dbraw/zinc/14/36/80/563143680.db2.gz VCHCNXOIPHDGLQ-MAUKXSAKSA-N 0 0 438.459 2.508 1 0 IFAFRN CCN(CC)c1ncnc2c1ncn2[C@H]1CN(Cc2ccc(Cl)cc2)C[C@@H](CO)O1 ZINC000061907739 563148906 /nfs/dbraw/zinc/14/89/06/563148906.db2.gz NFWPNFCWEGBIBK-ZWKOTPCHSA-N 0 0 430.940 2.718 3 0 IFAFRN C[C@@]1(C(=O)N2CCN(C(=O)c3ccco3)CC2)CCN1Cc1ccccc1OC(F)F ZINC000061930320 563150591 /nfs/dbraw/zinc/15/05/91/563150591.db2.gz GEZMNBFGRNCPBY-QFIPXVFZSA-N 0 0 433.455 2.830 3 0 IFAFRN COc1ccc(CNC(=O)[C@]2(C)Cc3c(nccc3-c3ccc(C(N)=O)cc3)O2)cc1OC ZINC000061930301 563150608 /nfs/dbraw/zinc/15/06/08/563150608.db2.gz VMWYSLOOSCLXQA-VWLOTQADSA-N 0 0 447.491 2.875 3 0 IFAFRN COC(=O)[C@H](Cc1ccccc1)NCCCn1cnc(C(=O)Nc2ccc(C)c(C)c2)n1 ZINC000061936015 563150847 /nfs/dbraw/zinc/15/08/47/563150847.db2.gz DCYQLNNCMLZOTP-NRFANRHFSA-N 0 0 435.528 2.911 3 0 IFAFRN CCOC(=O)C1=CN(Cc2cccc(-c3ccc4c(c3)OCO4)c2)S(=O)(=O)N(C)[C@@H]1C ZINC000061958936 563152010 /nfs/dbraw/zinc/15/20/10/563152010.db2.gz KNRCEVXTSNLYDH-OAHLLOKOSA-N 0 0 444.509 2.910 3 0 IFAFRN Fc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(C[C@H]3CCCO3)CC2)cc1 ZINC000062225017 563152178 /nfs/dbraw/zinc/15/21/78/563152178.db2.gz KMTSJTZWICQBLS-PKTZIBPZSA-N 0 0 436.535 2.747 1 0 IFAFRN CC(C)S(=O)(=O)N[C@@H]1Cc2ccc(-c3cccc(CN4CCCS4(=O)=O)c3)cc2C1 ZINC000064311426 563152694 /nfs/dbraw/zinc/15/26/94/563152694.db2.gz QFISGDWUAHNUKJ-JOCHJYFZSA-N 0 0 448.610 2.684 1 0 IFAFRN NC(=O)c1c2c(sc1NC(=O)Cn1nc(C(F)(F)F)c3c1CCCC3)COCC2 ZINC000064540654 563155344 /nfs/dbraw/zinc/15/53/44/563155344.db2.gz WQJFHQIXQCJIBQ-UHFFFAOYSA-N 0 0 428.436 2.653 1 0 IFAFRN O=C1Cc2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2N1 ZINC000064621978 563156608 /nfs/dbraw/zinc/15/66/08/563156608.db2.gz BVJMWXIGDMKQEZ-UHFFFAOYSA-N 0 0 425.432 2.711 1 0 IFAFRN Cc1ccc(Cl)cc1CNC(=O)Cn1c(C)cnc(NCCc2ccccn2)c1=O ZINC000066079635 563157821 /nfs/dbraw/zinc/15/78/21/563157821.db2.gz DGCSOSQLSURUSC-UHFFFAOYSA-N 0 0 425.920 2.880 1 0 IFAFRN CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(=O)c1cnc2sc(C(=O)c3ccccc3)cn12 ZINC000066112482 563159031 /nfs/dbraw/zinc/15/90/31/563159031.db2.gz GDVYUAPABYRIHG-FCGDIQPGSA-N 0 0 428.466 2.701 1 0 IFAFRN COc1cc(-c2nc(CN3CCN(C(=O)c4ccco4)CC3)co2)cc(OC)c1OC ZINC000072182559 563167490 /nfs/dbraw/zinc/16/74/90/563167490.db2.gz NFHWKXLROVAZCI-UHFFFAOYSA-N 0 0 427.457 2.918 1 0 IFAFRN NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCCOC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000073158066 563169223 /nfs/dbraw/zinc/16/92/23/563169223.db2.gz LPLQFQASZSTOMW-SWLSCSKDSA-N 0 0 442.887 2.954 1 0 IFAFRN NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCCOC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000073163404 563169614 /nfs/dbraw/zinc/16/96/14/563169614.db2.gz LPLQFQASZSTOMW-IUODEOHRSA-N 0 0 442.887 2.954 1 0 IFAFRN O=C(NCc1ccccc1)OC[C@@H](O)Cn1cc(CN2CCC(c3ccccc3)CC2)nn1 ZINC000073198555 563170097 /nfs/dbraw/zinc/17/00/97/563170097.db2.gz GXPRLRVJFRBHSS-DEOSSOPVSA-N 0 0 449.555 2.945 1 0 IFAFRN CC(C)(C)OC(=O)N1CCN(c2cnc(OCc3ccc(S(C)(=O)=O)cc3)cn2)CC1 ZINC000084690615 563176424 /nfs/dbraw/zinc/17/64/24/563176424.db2.gz RJSYUHPZVHYMGW-UHFFFAOYSA-N 0 0 448.545 2.516 1 0 IFAFRN COc1cc2c(cc1O)[C@@H]1CCc3cc(OC)c(OC)c(OC)c3[C@H]2CN1S(C)(=O)=O ZINC000084756854 563179281 /nfs/dbraw/zinc/17/92/81/563179281.db2.gz WSJQTGPZBMJSRF-HOTGVXAUSA-N 0 0 449.525 2.821 1 0 IFAFRN O[C@](Cn1cncn1)(CN1CCN(Cc2ccccc2Cl)CC1)c1ccc(F)cc1F ZINC000084804822 563179853 /nfs/dbraw/zinc/17/98/53/563179853.db2.gz OMTHNKRPXKPCLN-QFIPXVFZSA-N 0 0 447.917 2.915 1 0 IFAFRN Cc1cc2c(cc1Cl)NC(=O)[C@]2(NC(=O)CN1CCN(C)CC1)c1ccc(Cl)cc1 ZINC000095552065 563180754 /nfs/dbraw/zinc/18/07/54/563180754.db2.gz BTLACWYZZAXEDN-QFIPXVFZSA-N 0 0 447.366 2.861 1 0 IFAFRN Cc1nc(Nc2cnn([C@H]3CCOC3)c2)cc(-c2c(Nc3cc[nH]n3)nc3cccnn32)n1 ZINC000095555263 563181322 /nfs/dbraw/zinc/18/13/22/563181322.db2.gz BODKINCAIVHOBM-HNNXBMFYSA-N 0 0 443.475 2.863 1 0 IFAFRN Cc1c(CN2CCOCC2)cccc1N1CCN(Cc2ccc(F)cc2Cl)C(=O)C1=O ZINC000095565849 563183383 /nfs/dbraw/zinc/18/33/83/563183383.db2.gz RVYLLAJXRMSDEG-UHFFFAOYSA-N 0 0 445.922 2.995 1 0 IFAFRN CC[C@@H](c1nnnn1-c1ccc(OC)cc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 ZINC000095566490 563183561 /nfs/dbraw/zinc/18/35/61/563183561.db2.gz NTVFAWKMTKCBAH-NRFANRHFSA-N 0 0 447.543 2.551 3 0 IFAFRN COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]2N1Cc1cccc(F)c1 ZINC000095568501 563183929 /nfs/dbraw/zinc/18/39/29/563183929.db2.gz DKHNPUUYEPMQAF-ZQRMPTRQSA-N 0 0 448.494 2.991 1 0 IFAFRN C=CC(=O)N[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)C1 ZINC000095572478 563184783 /nfs/dbraw/zinc/18/47/83/563184783.db2.gz RUXONRXGJGKSCU-LJQANCHMSA-N 0 0 443.525 2.891 1 0 IFAFRN Fc1ccc2[nH]ccc2c1-c1nc2ccc(CN3CCOCC3)nc2c(N2CCOCC2)n1 ZINC000095577203 563186216 /nfs/dbraw/zinc/18/62/16/563186216.db2.gz WWKWKMNWCVHWGF-UHFFFAOYSA-N 0 0 448.502 2.981 1 0 IFAFRN CC(C)N1C[C@H](c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](CO)OC(=O)N43)cn2)OC1=O ZINC000095582267 563187866 /nfs/dbraw/zinc/18/78/66/563187866.db2.gz JRPZTMIRCLOWKY-SXLOBPIMSA-N 0 0 425.441 2.729 1 0 IFAFRN CC(C)(C)NC(=O)NCCN1CCO[C@@H](CNC(=O)c2cc(Cl)cc(Cl)c2)C1 ZINC000095590039 563189803 /nfs/dbraw/zinc/18/98/03/563189803.db2.gz VJRFWUNVUAFEDP-INIZCTEOSA-N 0 0 431.364 2.522 1 0 IFAFRN O=C1c2ccccc2[C@@H](c2nnnn2-c2ccc3c(c2)OCCO3)N1Cc1cccnc1 ZINC000095599118 563192378 /nfs/dbraw/zinc/19/23/78/563192378.db2.gz QMNVEROFWCOCSQ-NRFANRHFSA-N 0 0 426.436 2.574 3 0 IFAFRN C[C@@]1(c2nnnn2-c2ccc3c(c2)OCCO3)CCC(=O)N1CCc1c[nH]c2ccccc12 ZINC000095604066 563193645 /nfs/dbraw/zinc/19/36/45/563193645.db2.gz KMFBDBYFHRAFTR-DEOSSOPVSA-N 0 0 444.495 2.995 3 0 IFAFRN COc1cccc(CN2[C@@H](CO)[C@H](c3ccccc3)C23CN(C(=O)C2CCOCC2)C3)c1 ZINC000095667593 563194351 /nfs/dbraw/zinc/19/43/51/563194351.db2.gz KZESWFZLPBKHKH-ZEQRLZLVSA-N 0 0 436.552 2.663 1 0 IFAFRN O=C(c1cccc(F)c1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1 ZINC000095795698 563194478 /nfs/dbraw/zinc/19/44/78/563194478.db2.gz NJAGQZRFVGVPNU-AOHZBQACSA-N 0 0 431.467 2.699 1 0 IFAFRN CC[C@@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(OC(F)F)cc3)ccc2NC1=O ZINC000096909534 563197706 /nfs/dbraw/zinc/19/77/06/563197706.db2.gz QBHUGPKPNMGAOH-LJQANCHMSA-N 0 0 439.440 2.939 1 0 IFAFRN COc1cc([C@H]2Oc3c4oc(=O)ccc4cc(OC)c3O[C@@H]2COC(C)=O)ccc1O ZINC000013400426 291345749 /nfs/dbraw/zinc/34/57/49/291345749.db2.gz OPHOIUCADFRJAM-IEBWSBKVSA-N 0 0 428.393 2.960 1 0 biogenic,in-vitro IFAFRN CN1CCN(c2ncc3nc(-c4ccccc4)c(=O)n(Cc4ccc(F)cc4)c3n2)CC1 ZINC000004238389 132270999 /nfs/dbraw/zinc/27/09/99/132270999.db2.gz SBCCSJPMICDSGK-UHFFFAOYSA-N 0 0 430.487 2.793 1 0 IFAFRN CCOC(=O)C1CCN(c2cc3c(cc2NC(=O)c2ccccc2)n(C)c(=O)n3C)CC1 ZINC000009561474 535604039 /nfs/dbraw/zinc/60/40/39/535604039.db2.gz NLCSVVNROTZLAQ-UHFFFAOYSA-N 0 0 436.512 2.909 3 0 IFAFRN COc1cc2c(C)ncc(Cc3nc4c([nH]3)n(CC(C)C)c(=O)n(C)c4=O)c2cc1OC ZINC000000593198 562918375 /nfs/dbraw/zinc/91/83/75/562918375.db2.gz OSJLVSRRJGXCFA-UHFFFAOYSA-N 0 0 437.500 2.544 1 0 IFAFRN COC(=O)[C@@H]1CCC(=O)N1[C@H](c1ccc(OC)cc1)c1cc(OC)c(OC)c(OC)c1 ZINC000001645065 562923653 /nfs/dbraw/zinc/92/36/53/562923653.db2.gz QAKWKFBDSZKEDA-LAUBAEHRSA-N 0 0 429.469 2.974 3 0 IFAFRN CC(C)C(=O)N1C(=O)C2(CCC2)[C@@H]2[C@@H]1CCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C ZINC000003649687 562937404 /nfs/dbraw/zinc/93/74/04/562937404.db2.gz SJCAVACKNRXRRM-ULQDDVLXSA-N 0 0 435.565 2.700 1 0 IFAFRN O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CO)CCn1cc2c2ccccc21 ZINC000003825435 562938895 /nfs/dbraw/zinc/93/88/95/562938895.db2.gz BGVKOUSMQGMSDY-INIZCTEOSA-N 0 0 441.487 2.944 1 0 in-vivo IFAFRN CC1CCN(C(=O)[C@@H](NS(=O)(=O)c2cccc3nsnc32)c2ccccc2)CC1 ZINC000003959723 562940139 /nfs/dbraw/zinc/94/01/39/562940139.db2.gz VWKHFCPEISNOGQ-SFHVURJKSA-N 0 0 430.555 2.969 3 0 IFAFRN CCC(=O)N1CCc2cc(S(=O)(=O)N[C@H](C(=O)Nc3cccc(C)n3)C(C)C)ccc21 ZINC000004057331 562941349 /nfs/dbraw/zinc/94/13/49/562941349.db2.gz KPXNGFNVPMHGRO-NRFANRHFSA-N 0 0 444.557 2.631 3 0 IFAFRN O=C([C@H]1CCCN(S(=O)(=O)c2cccc3nsnc32)C1)N1CCc2ccccc21 ZINC000004143730 562942324 /nfs/dbraw/zinc/94/23/24/562942324.db2.gz UERFTSSINPQVDF-HNNXBMFYSA-N 0 0 428.539 2.681 3 0 IFAFRN CCn1c2nc(NC3CCCCC3)n(Cc3ccc4c(c3)OCO4)c2c(=O)n(CC)c1=O ZINC000004199926 562942624 /nfs/dbraw/zinc/94/26/24/562942624.db2.gz AOUMHQCAXWEBTH-UHFFFAOYSA-N 0 0 439.516 2.921 1 0 IFAFRN CCC[C@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1 ZINC000006501404 562946945 /nfs/dbraw/zinc/94/69/45/562946945.db2.gz KTDNHGBLENHVMI-OAHLLOKOSA-N 0 0 447.536 2.838 3 0 IFAFRN O=C([C@H]1CCCN1S(=O)(=O)c1cccc2cccnc21)N1CCn2c3ccccc3nc21 ZINC000006577529 562947690 /nfs/dbraw/zinc/94/76/90/562947690.db2.gz QNEZKPVRJPTWRI-LJQANCHMSA-N 0 0 447.520 2.784 3 0 IFAFRN COc1cc(OC)cc(-n2nnnc2SCC(=O)Nc2nc3c(s2)CCCC3)c1 ZINC000006905945 562948550 /nfs/dbraw/zinc/94/85/50/562948550.db2.gz IQKHTFZKHLUOQS-UHFFFAOYSA-N 0 0 432.531 2.746 3 0 IFAFRN COc1ccc2cc(CN(CCO)C(=O)c3ccc(Br)cc3)c(=O)[nH]c2c1 ZINC000008582573 562949678 /nfs/dbraw/zinc/94/96/78/562949678.db2.gz IUBUGQSQEFTLNB-UHFFFAOYSA-N 0 0 431.286 2.934 3 0 IFAFRN CCN(CC)c1nn2c(ncc(C(=O)NCc3ccccc3Br)c2=O)s1 ZINC000008604083 562956312 /nfs/dbraw/zinc/95/63/12/562956312.db2.gz WGXQPWFAPDXDPH-UHFFFAOYSA-N 0 0 436.335 2.690 1 0 IFAFRN CCc1nnc(NC(=O)C2CCC(CNc3c(=O)c(=O)c3N3CCC(C)CC3)CC2)s1 ZINC000009407275 562970204 /nfs/dbraw/zinc/97/02/04/562970204.db2.gz ITMYRNBODZDYIF-UHFFFAOYSA-N 0 0 445.589 2.790 3 0 IFAFRN O=C(Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccccc3)ccc21)NC1CCCCC1 ZINC000009830666 562977348 /nfs/dbraw/zinc/97/73/48/562977348.db2.gz LGGORGLZEOACSB-UHFFFAOYSA-N 0 0 443.525 2.522 1 0 IFAFRN Cc1ccc2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccccc3)c3nnnn3c2c1 ZINC000012493510 562982498 /nfs/dbraw/zinc/98/24/98/562982498.db2.gz HEGAPMRLXAQUBN-LJQANCHMSA-N 0 0 437.525 2.956 3 0 IFAFRN Cc1ccc(C)c(N(CC(=O)NC[C@H]2CCCO2)C(=O)CCC(=O)Nc2nccs2)c1 ZINC000013151099 562985391 /nfs/dbraw/zinc/98/53/91/562985391.db2.gz ZMGUEDVOTHJWED-QGZVFWFLSA-N 0 0 444.557 2.807 3 0 IFAFRN COc1cc(Cc2cnc(N)nc2N)ccc1OCc1cc(OC)c(OC)c(OC)c1 ZINC000013472740 562987995 /nfs/dbraw/zinc/98/79/95/562987995.db2.gz JGBQPWLBLRDKLQ-UHFFFAOYSA-N 0 0 426.473 2.845 1 0 IFAFRN C/C=C\C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)CCCCC)C3)c1 ZINC000013478631 562989151 /nfs/dbraw/zinc/98/91/51/562989151.db2.gz XETOSRAZIGCGML-XPONYHDPSA-N 0 0 426.517 2.731 3 0 IFAFRN C/C=C\C=C\C(=O)N1C[C@]2(CC(c3cccc(NC(=O)/C=C\C=C/C)c3)=NO2)C[C@H]1C(N)=O ZINC000013479010 562989194 /nfs/dbraw/zinc/98/91/94/562989194.db2.gz ZYCVRKKKINHNJG-MBZSTGMVSA-N 0 0 448.523 2.839 3 0 IFAFRN CCOC(=O)c1sc(NC(=O)CCN2C[C@@H](C)O[C@@H](C)C2)c(C(=O)OCC)c1C ZINC000013479372 562989269 /nfs/dbraw/zinc/98/92/69/562989269.db2.gz VPLBGNREFOSRMZ-BETUJISGSA-N 0 0 426.535 2.848 3 0 IFAFRN NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@@H]2CC(c3ccc(O)cc3)=NO2)cc1 ZINC000013489920 562990115 /nfs/dbraw/zinc/99/01/15/562990115.db2.gz QJMJIMCIHCYGLU-FQEVSTJZSA-N 0 0 437.477 2.838 1 0 IFAFRN CN1CCN(C(=O)C2=C[C@@H](c3ccc(C(F)(F)F)cc3)C[C@@H](OCCCCO)O2)CC1 ZINC000013656892 562999412 /nfs/dbraw/zinc/99/94/12/562999412.db2.gz LGXJRNOXOGGYME-XLIONFOSSA-N 0 0 442.478 2.982 3 0 IFAFRN CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN(C)S(C)(=O)=O)n2C)CC1 ZINC000013743840 563003724 /nfs/dbraw/zinc/00/37/24/563003724.db2.gz LHSABXGRGVEJGB-UHFFFAOYSA-N 0 0 434.606 2.526 1 0 IFAFRN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@](C)(Cc1ccccc1)C(N)=O ZINC000013755598 563004267 /nfs/dbraw/zinc/00/42/67/563004267.db2.gz SAUWLAWCAKJKAX-CYFREDJKSA-N 0 0 425.529 2.725 1 0 IFAFRN CCCCc1cc2c(cn1)=C(OC(=O)c1ccc(Cl)nc1)[C@@](C)(OC(=O)CC)C(=O)C=2 ZINC000013817885 563009617 /nfs/dbraw/zinc/00/96/17/563009617.db2.gz IPPVJLGZHOTZDK-QHCPKHFHSA-N 0 0 442.899 2.513 1 0 IFAFRN COc1c(C)cnc(C[S@](=O)c2nc3ccccc3n2CCN2CCOCC2)c1C ZINC000013820804 563010070 /nfs/dbraw/zinc/01/00/70/563010070.db2.gz ZBOAVKJLHNIWDW-SSEXGKCCSA-N 0 0 428.558 2.697 1 0 IFAFRN Cc1ccc(S(=O)(=O)N2CCc3[nH]c(=O)n4nc(-c5ccccc5F)nc4c3C2)cc1 ZINC000013824544 563010428 /nfs/dbraw/zinc/01/04/28/563010428.db2.gz MVJARNKALYGNNL-UHFFFAOYSA-N 0 0 439.472 2.691 1 0 IFAFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](CCCO)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000013827872 563010858 /nfs/dbraw/zinc/01/08/58/563010858.db2.gz YKJVPYSYVNFMQQ-PYMKGJPVSA-N 0 0 442.464 2.929 1 0 IFAFRN CS(=O)(=O)c1ccc(CNC(=O)[C@]2(C(F)(F)F)C[C@H](CCCO)CCCO2)cc1 ZINC000013829148 563010931 /nfs/dbraw/zinc/01/09/31/563010931.db2.gz MLCPHCWQPWCFJO-KDOFPFPSSA-N 0 0 437.480 2.597 3 0 IFAFRN CCOC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)CCCCc1ccccc1 ZINC000013833718 563011829 /nfs/dbraw/zinc/01/18/29/563011829.db2.gz BJEHDFJENJGXGI-PMACEKPBSA-N 0 0 432.561 2.957 1 0 IFAFRN CCOC(=O)C(=O)[C@@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)CCCCc1ccccc1 ZINC000013833717 563011838 /nfs/dbraw/zinc/01/18/38/563011838.db2.gz BJEHDFJENJGXGI-UXHICEINSA-N 0 0 432.561 2.957 1 0 IFAFRN CC[C@H](C)NC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 ZINC000013833753 563011843 /nfs/dbraw/zinc/01/18/43/563011843.db2.gz IJIQMZWXUXFIHX-WDSOQIARSA-N 0 0 433.549 2.706 1 0 IFAFRN O=c1c2cccn2c2ncccc2n1CCNC(=S)Nc1ccc(Br)cn1 ZINC000013861549 563012801 /nfs/dbraw/zinc/01/28/01/563012801.db2.gz XRESPDQVPMSLGC-UHFFFAOYSA-N 0 0 443.330 2.793 1 0 IFAFRN COc1cc(-c2oc3c(OC)c(OC)c(OC)c(O)c3c(=O)c2OC)cc(O)c1OC ZINC000014616666 563014640 /nfs/dbraw/zinc/01/46/40/563014640.db2.gz GIEYELPGDHOPHM-UHFFFAOYSA-N 0 0 434.397 2.923 1 0 IFAFRN CN(Cc1ccccc1)[C@H]1CCCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc21 ZINC000014979464 563017247 /nfs/dbraw/zinc/01/72/47/563017247.db2.gz SAUVKIVZRRWJCU-IBGZPJMESA-N 0 0 436.487 2.985 1 0 IFAFRN CC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](C(=O)N[C@@H](C)c3ccccc3)C(C)C)ccc21 ZINC000015890113 563018226 /nfs/dbraw/zinc/01/82/26/563018226.db2.gz WSBKTZHSUAZLNL-KSFYIVLOSA-N 0 0 443.569 2.776 3 0 IFAFRN COc1ccc(N(C)C(=O)[C@H]2CCCN2S(=O)(=O)c2cccc3nsnc32)cc1 ZINC000015943995 563020168 /nfs/dbraw/zinc/02/01/68/563020168.db2.gz CSSADNGLQFHWFP-MRXNPFEDSA-N 0 0 432.527 2.516 3 0 IFAFRN CCOC(=O)c1ccc(NC(=O)c2nc[nH]c2C(=O)N2CCN(c3ccccc3)CC2)cc1 ZINC000015952251 563020408 /nfs/dbraw/zinc/02/04/08/563020408.db2.gz QHJJQDGMEUECLN-UHFFFAOYSA-N 0 0 447.495 2.801 3 0 IFAFRN COc1ccccc1[C@@H]1CN(CCNC(=O)[C@@H]2CSC(=O)N2)Cc2ccccc2O1 ZINC000020212456 563024001 /nfs/dbraw/zinc/02/40/01/563024001.db2.gz PZQQPOANWRWWRM-PXNSSMCTSA-N 0 0 427.526 2.572 1 0 IFAFRN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)NCc1ccccc1 ZINC000023242821 563027039 /nfs/dbraw/zinc/02/70/39/563027039.db2.gz WPAHAASQRUNVPD-QOJBNDRUSA-N 0 0 444.484 2.580 1 0 IFAFRN CC1CCC2(CC1)NC(=O)N(NC(=O)C1CCN(C(=O)c3ccc(Cl)cc3)CC1)C2=O ZINC000023674289 563027257 /nfs/dbraw/zinc/02/72/57/563027257.db2.gz WWRYNDOABSLNIE-UHFFFAOYSA-N 0 0 446.935 2.724 3 0 IFAFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3CO[C@H](CC(C)=O)[C@H]32)OCO4)cc(OC)c1O ZINC000026252980 563030090 /nfs/dbraw/zinc/03/00/90/563030090.db2.gz BOXQRICWXXMORN-WCXFGFJMSA-N 0 0 442.464 2.927 1 0 IFAFRN CCCN1c2ccccc2C(N2CCN(C)CC2)=N[C@H](NC(=O)Nc2cccc(C)c2)C1=O ZINC000026822606 563036923 /nfs/dbraw/zinc/03/69/23/563036923.db2.gz HIDXDIXMVZDVNO-JOCHJYFZSA-N 0 0 448.571 2.893 1 0 IFAFRN CC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)N(CC)CC ZINC000027090746 563039333 /nfs/dbraw/zinc/03/93/33/563039333.db2.gz HFYOGNGOLJYRDM-RBUKOAKNSA-N 0 0 433.549 2.660 1 0 IFAFRN CCOC(=O)C(=O)[C@H](CC)NC(=O)[C@@H](CC(C)C)NC(=O)CCCCc1ccccc1 ZINC000027097605 563039549 /nfs/dbraw/zinc/03/95/49/563039549.db2.gz BJEHDFJENJGXGI-VQTJNVASSA-N 0 0 432.561 2.957 1 0 IFAFRN Nc1ccc([C@H]2CN(c3c(F)cc4c(=O)c(C(=O)[O-])cn(C5CC5)c4c3F)C[C@@H]2[NH3+])cc1 ZINC000027409658 563041834 /nfs/dbraw/zinc/04/18/34/563041834.db2.gz DHEIORAGGLVSDE-QAPCUYQASA-N 0 0 440.450 2.826 1 0 IFAFRN COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(C)cc4)CC3)nc(N)c2cc1OC ZINC000027412083 563041855 /nfs/dbraw/zinc/04/18/55/563041855.db2.gz JPTYJSOZTPOYRN-CMDGGOBGSA-N 0 0 433.512 2.900 1 0 IFAFRN [NH3+][C@H]1CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@@H]1c1ccc(O)cc1 ZINC000027412818 563041943 /nfs/dbraw/zinc/04/19/43/563041943.db2.gz YLEJQHLTZCZLCP-QAPCUYQASA-N 0 0 441.434 2.950 1 0 IFAFRN COc1cc([C@@H]2CN=C(c3ccc4c(ccn4S(C)(=O)=O)c3)O2)cc(OC)c1OC ZINC000027524120 563042961 /nfs/dbraw/zinc/04/29/61/563042961.db2.gz GURGLVGHUACRCX-IBGZPJMESA-N 0 0 430.482 2.993 1 0 IFAFRN CC[NH2+]C[C@@H]1CCN(c2c(F)c(NC(C)=O)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1 ZINC000027525913 563043295 /nfs/dbraw/zinc/04/32/95/563043295.db2.gz ILSWBOXSTIRMDL-LBPRGKRZSA-N 0 0 448.470 2.707 1 0 IFAFRN COc1c(N2CC[C@H]([NH3+])C2)c(F)cc2c(=O)c(C(=O)[O-])cn(-c3ccc(F)cc3F)c21 ZINC000027525940 563043296 /nfs/dbraw/zinc/04/32/96/563043296.db2.gz PTODIPXGVWPMOP-NSHDSACASA-N 0 0 433.386 2.652 1 0 IFAFRN COc1cc(Cl)c(C)cc1[N-]S(=O)(=O)c1ccc(OC)c(N2CC[NH2+]CC2)c1 ZINC000027656683 563045334 /nfs/dbraw/zinc/04/53/34/563045334.db2.gz ZSAWOSLZSDFTLC-UHFFFAOYSA-N 0 0 425.938 2.876 1 0 IFAFRN C[NH2+][C@H](C)[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)C1 ZINC000027989542 563048980 /nfs/dbraw/zinc/04/89/80/563048980.db2.gz BXXYTJKVSWNESQ-NEPJUHHUSA-N 0 0 446.429 2.935 1 0 IFAFRN C[C@H](NC(=O)Cc1ccccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C ZINC000028110765 563050837 /nfs/dbraw/zinc/05/08/37/563050837.db2.gz OFSPRPULKDVGOH-LPHOPBHVSA-N 0 0 426.513 2.509 1 0 IFAFRN COc1ccc2c(c1)c(CC(=O)OC(CO)CO)c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000028222751 563051696 /nfs/dbraw/zinc/05/16/96/563051696.db2.gz DHOGCIVQOCRRHQ-UHFFFAOYSA-N 0 0 431.872 2.739 1 0 IFAFRN C[NH2+][C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)[O-])C(C)C)C(C)(C)C ZINC000028458409 563054908 /nfs/dbraw/zinc/05/49/08/563054908.db2.gz WZLJYUDYRZOTKD-JPYMPUFUSA-N 0 0 445.604 2.862 1 0 IFAFRN OCCN1CCN(c2nc(Nc3ccc(F)cc3)nc(Nc3ccc(F)cc3)n2)CC1 ZINC000028571057 563059220 /nfs/dbraw/zinc/05/92/20/563059220.db2.gz SPOMVEGBVZIORU-UHFFFAOYSA-N 0 0 427.459 2.751 1 0 IFAFRN O=C(CNS(=O)(=O)c1cccc2ccccc21)N1CCN(c2ccccc2F)CC1 ZINC000028705051 563062003 /nfs/dbraw/zinc/06/20/03/563062003.db2.gz YCQKPUGSRZEJBB-UHFFFAOYSA-N 0 0 427.501 2.606 1 0 IFAFRN C[S@](=O)CCN1C(=O)[C@H](NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21 ZINC000028818228 563064986 /nfs/dbraw/zinc/06/49/86/563064986.db2.gz ITZHANABIRXRJA-GMYLUUGSSA-N 0 0 435.958 2.949 1 0 IFAFRN O=C(N[C@@H]1CCCCN(CC2CC2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1 ZINC000028824277 563066036 /nfs/dbraw/zinc/06/60/36/563066036.db2.gz LWPQGRUYRXAUBV-OAQYLSRUSA-N 0 0 439.560 2.999 1 0 IFAFRN COCCNC(=O)c1c(C)nc2c3c(c(C(=O)N(C)C)cn21)CC[C@H](c1ccccc1)O3 ZINC000028867335 563067325 /nfs/dbraw/zinc/06/73/25/563067325.db2.gz GXVACLPBBHWGFW-LJQANCHMSA-N 0 0 436.512 2.787 1 0 IFAFRN COc1cc2cncc([C@@H](C)c3nc4c([nH]3)n(CC(C)C)c(=O)n(C)c4=O)c2cc1OC ZINC000028881933 563067818 /nfs/dbraw/zinc/06/78/18/563067818.db2.gz JCTTXTFNXRWTHE-CYBMUJFWSA-N 0 0 437.500 2.797 1 0 IFAFRN C[NH2+]CCc1cn(C2=C(c3c[nH]c4ccc(C(=O)[O-])cc43)C(=O)NC2=O)c2ccccc12 ZINC000029125497 563074355 /nfs/dbraw/zinc/07/43/55/563074355.db2.gz RDUARXQWNJFXGN-UHFFFAOYSA-N 0 0 428.448 2.607 1 0 IFAFRN Cc1csc2c1ncnc2N[C@@H](C)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000029126986 563074755 /nfs/dbraw/zinc/07/47/55/563074755.db2.gz YRDZGZDBPOVNRI-KRWDZBQOSA-N 0 0 445.614 2.948 1 0 IFAFRN CC(C)(C)OC(=O)N[C@@H](Cc1ccc(NC(=O)c2cccc(NC(N)=[NH2+])c2)cc1)C(=O)[O-] ZINC000029248745 563077307 /nfs/dbraw/zinc/07/73/07/563077307.db2.gz DIMDWQUSJSWNOO-KRWDZBQOSA-N 0 0 441.488 2.765 1 0 IFAFRN CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(N)=O ZINC000029404649 563079390 /nfs/dbraw/zinc/07/93/90/563079390.db2.gz DABGQNDZZXUUFS-PMACEKPBSA-N 0 0 425.529 2.677 1 0 IFAFRN CCN(CC)c1nc(NC[C@@H](O)c2ccc(O)c(CO)c2)nc2cc(OC)c(OC)cc21 ZINC000029405336 563079575 /nfs/dbraw/zinc/07/95/75/563079575.db2.gz VWPRQMWUKDVXCS-LJQANCHMSA-N 0 0 442.516 2.837 1 0 IFAFRN CC(=O)OCC(=O)O/C(c1cccs1)=C1/c2cc(F)c(Cl)cc2N(C(N)=O)C1=O ZINC000029477333 563080937 /nfs/dbraw/zinc/08/09/37/563080937.db2.gz OPJLPCPGLZUFEG-NXVVXOECSA-N 0 0 438.820 2.941 1 0 IFAFRN O=C(C[C@@H]1C/C=C\CCCC(=O)OC[C@@H]2CCCN2C1=O)N(CCO)Cc1ccccc1 ZINC000033413084 563084510 /nfs/dbraw/zinc/08/45/10/563084510.db2.gz HPBDTHQQVNSAAJ-FJAFWSFVSA-N 0 0 442.556 2.678 3 0 IFAFRN CC(C)n1c(=O)c(O)c2c(c1C(=O)N(C)C)CCN(Cc1ccc(F)c(Cl)c1)C2=O ZINC000034086839 563085569 /nfs/dbraw/zinc/08/55/69/563085569.db2.gz HFCJYZIWLQSWGP-UHFFFAOYSA-N 0 0 435.883 2.828 1 0 in-vivo IFAFRN Nc1ncc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)nc1C(=O)Nc1cccnc1 ZINC000034298540 563086015 /nfs/dbraw/zinc/08/60/15/563086015.db2.gz IEEBCOQGVKHYNM-UHFFFAOYSA-N 0 0 438.513 2.548 1 0 IFAFRN COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCOC[C@H]1C(N)=O ZINC000034800046 563087274 /nfs/dbraw/zinc/08/72/74/563087274.db2.gz MRMPJCJPMMLVBE-KRWDZBQOSA-N 0 0 445.882 2.861 1 0 IFAFRN COc1ccc(CNC(=O)C[C@H]2CCCCN2c2ccnc(-n3ccnc3)n2)cc1OC ZINC000035271149 563089735 /nfs/dbraw/zinc/08/97/35/563089735.db2.gz XBKKUUPXEKAGJX-GOSISDBHSA-N 0 0 436.516 2.745 1 0 IFAFRN CCC(=O)N[C@@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O ZINC000036221588 563092123 /nfs/dbraw/zinc/09/21/23/563092123.db2.gz XIFKPFWFJRCLFX-CKYUGBRGSA-N 0 0 445.512 2.963 1 0 IFAFRN CC(C)(C)OC(=O)NCCCCCNC(=O)c1nc[nH]c1C(=O)NCc1ccccc1 ZINC000036388114 563094736 /nfs/dbraw/zinc/09/47/36/563094736.db2.gz XPXHLUATXYTINU-UHFFFAOYSA-N 0 0 429.521 2.765 3 0 IFAFRN COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C4(C(C)=O)CC4)cc2)CC3)cc1 ZINC000040391224 563099773 /nfs/dbraw/zinc/09/97/73/563099773.db2.gz JODUKPWAQXFJJC-UHFFFAOYSA-N 0 0 444.491 2.803 1 0 IFAFRN C/C(Cl)=C\CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)CCc1ccccc1 ZINC000040394160 563100354 /nfs/dbraw/zinc/10/03/54/563100354.db2.gz SCRFATXHLQNDDY-VOMSXAGXSA-N 0 0 434.949 2.652 1 0 IFAFRN COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)c[nH]c2c1OS(C)(=O)=O ZINC000040404573 563101130 /nfs/dbraw/zinc/10/11/30/563101130.db2.gz HGAHERGMLDVIGA-UHFFFAOYSA-N 0 0 435.454 2.772 1 0 IFAFRN CCN(CC)c1nc2ccccc2c(NCCNC(=O)c2cc(O)c(OC)c(O)c2)n1 ZINC000040465834 563103825 /nfs/dbraw/zinc/10/38/25/563103825.db2.gz MZNPZYOWWZMZBT-UHFFFAOYSA-N 0 0 425.489 2.738 1 0 IFAFRN CCNC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C ZINC000040567089 563104966 /nfs/dbraw/zinc/10/49/66/563104966.db2.gz RZGMMSUMAGPXEO-WFOQEEKOSA-N 0 0 445.512 2.963 1 0 IFAFRN NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)CCO3)cc1CO ZINC000040762756 563106343 /nfs/dbraw/zinc/10/63/43/563106343.db2.gz LCQAXSHQQXBLJK-UHFFFAOYSA-N 0 0 439.415 2.633 1 0 IFAFRN COc1ccc2c(=O)cc(C(=O)N[C@@H]3CCCN(Cc4ccc5c(c4)OCO5)C3)oc2c1 ZINC000040810619 563106892 /nfs/dbraw/zinc/10/68/92/563106892.db2.gz DWQFUFCYKVFGPY-MRXNPFEDSA-N 0 0 436.464 2.925 1 0 IFAFRN CCOC(=O)CC[C@@H](NC(=O)[C@H]1CCn2c(C(=O)c3ccccc3)ccc21)C(=O)OCC ZINC000040846839 563107586 /nfs/dbraw/zinc/10/75/86/563107586.db2.gz PRWXTYKHPDJLQP-ZWKOTPCHSA-N 0 0 440.496 2.598 1 0 IFAFRN COC(=O)[C@H](Cc1ccc(O)cc1)N1C(=O)[C@@H]2Cc3c4ccccc4[nH]c3CN2C1(C)C ZINC000040916069 563111367 /nfs/dbraw/zinc/11/13/67/563111367.db2.gz OGNSDMZOBJRGRC-VXKWHMMOSA-N 0 0 433.508 2.963 1 0 IFAFRN COc1ccccc1N1CCN(CCN2C(=O)N[C@@H]3c4ccccc4S[C@@H]3C2=O)CC1 ZINC000040937695 563113015 /nfs/dbraw/zinc/11/30/15/563113015.db2.gz JRTYMGUXHKIIRB-RTWAWAEBSA-N 0 0 438.553 2.585 1 0 IFAFRN CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1CCCCCCCCCC(=O)N[C@@H](C)C(=O)N1 ZINC000040949826 563113794 /nfs/dbraw/zinc/11/37/94/563113794.db2.gz LDOIFDPEQRPVBI-FYQPLNBISA-N 0 0 425.614 2.804 1 0 IFAFRN CN1CCN(Cc2cc3nc(-c4cccc5n[nH]cc54)nc(N4CCOCC4)c3s2)CC1 ZINC000040953753 563114389 /nfs/dbraw/zinc/11/43/89/563114389.db2.gz XXHROJHHXVCFML-UHFFFAOYSA-N 0 0 449.584 2.819 1 0 IFAFRN COc1ccc(S(=O)(=O)N[C@@H](C)CCN2CCN(c3ccccc3OC)CC2)cc1 ZINC000040972487 563114899 /nfs/dbraw/zinc/11/48/99/563114899.db2.gz AKVGJPMPJJAWLP-SFHVURJKSA-N 0 0 433.574 2.583 1 0 IFAFRN CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCOCC4)cc3)nc1-2 ZINC000042201295 563115667 /nfs/dbraw/zinc/11/56/67/563115667.db2.gz GPJNTQGFTWMDLA-UHFFFAOYSA-N 0 0 447.543 2.651 1 0 IFAFRN O=c1ccn([C@H]2CC[C@@H](CO[P@](=O)(Oc3ccccc3)Oc3ccncc3)O2)c(=O)[nH]1 ZINC000043020402 563117097 /nfs/dbraw/zinc/11/70/97/563117097.db2.gz BXHVBXTXTTYMQJ-VRKJNYRMSA-N 0 0 445.368 2.892 1 0 IFAFRN CCOC(=O)C1=C(C)N[C@H](OC)N(CC(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(O)cc1 ZINC000043066089 563117842 /nfs/dbraw/zinc/11/78/42/563117842.db2.gz SZDRIMLSGMYDSU-VWNXMTODSA-N 0 0 440.496 2.997 1 0 IFAFRN Fc1ccc(Cn2nnc3ncc(-c4ccc(OCCN5CCOCC5)cc4)nc32)cc1 ZINC000043082731 563118581 /nfs/dbraw/zinc/11/85/81/563118581.db2.gz QSQIRXILSAGPRP-UHFFFAOYSA-N 0 0 434.475 2.787 1 0 IFAFRN NS(=O)(=O)c1cccc(-c2ccc3nccc(-c4cccc(S(N)(=O)=O)c4)c3c2)c1 ZINC000045201118 563124735 /nfs/dbraw/zinc/12/47/35/563124735.db2.gz MBEIAQGTADXGFD-UHFFFAOYSA-N 0 0 439.518 2.864 1 0 IFAFRN CC(C)(C)OC(=O)N1C[C@H]2Cc3n[nH]cc3[C@@H](C1)N2S(=O)(=O)c1ccc(Cl)cc1 ZINC000045259303 563127557 /nfs/dbraw/zinc/12/75/57/563127557.db2.gz BJZVQXNWHYKLNJ-CXAGYDPISA-N 0 0 438.937 2.971 1 0 IFAFRN O=C(NCCC1CC1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1 ZINC000045283655 563127932 /nfs/dbraw/zinc/12/79/32/563127932.db2.gz OCXBYYNZEUUCEO-UHFFFAOYSA-N 0 0 447.461 2.988 1 0 IFAFRN O=C(NC[C@H]1CCCO1)c1cnc(NCCCn2ccnc2)nc1NCCc1ccccc1 ZINC000045322242 563130489 /nfs/dbraw/zinc/13/04/89/563130489.db2.gz HSXXBCKLZUJMDT-HXUWFJFHSA-N 0 0 449.559 2.739 1 0 IFAFRN C[C@@H](NC(=O)C1(NC(=O)c2cncnc2)CC1)c1ccc(C(=O)N2[C@H](C)CC[C@H]2C)cc1 ZINC000045339229 563131858 /nfs/dbraw/zinc/13/18/58/563131858.db2.gz VZTOQTNAMXNNBP-BRWVUGGUSA-N 0 0 435.528 2.629 1 0 IFAFRN CC(=O)N1CCN(C[C@@H](C)NC(=O)c2cc3c(-c4ccc(C)cc4)nn(C)c3s2)CC1 ZINC000045357442 563132755 /nfs/dbraw/zinc/13/27/55/563132755.db2.gz HXEWFZXRPYVCFM-MRXNPFEDSA-N 0 0 439.585 2.893 1 0 IFAFRN Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NC[C@H](O)c3cccnc3)nn2)CC1 ZINC000045390442 563133989 /nfs/dbraw/zinc/13/39/89/563133989.db2.gz OJLASFAHNJPVLA-QFIPXVFZSA-N 0 0 445.523 2.743 1 0 IFAFRN CCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)cn1 ZINC000049066685 563137254 /nfs/dbraw/zinc/13/72/54/563137254.db2.gz PBFHWAXLKCTDCS-UHFFFAOYSA-N 0 0 447.417 2.845 1 0 IFAFRN COc1cc(C)c(Cc2ccc(C(C)C)cc2)cc1[C@@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000049073471 563137962 /nfs/dbraw/zinc/13/79/62/563137962.db2.gz HTWHMNISZAPAQO-SJSRKZJXSA-N 0 0 432.582 2.949 1 0 IFAFRN Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H]3C[C@@H](C2)N(c2ncc4ccccc4n2)C3)c1 ZINC000049111201 563138217 /nfs/dbraw/zinc/13/82/17/563138217.db2.gz DAHCXLGKBDYGNR-MJGOQNOKSA-N 0 0 425.496 2.870 1 0 IFAFRN CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(-n4cnnn4)cc3)sc21 ZINC000053312902 563142130 /nfs/dbraw/zinc/14/21/30/563142130.db2.gz MUHRVLKUZLOTCU-UHFFFAOYSA-N 0 0 437.485 2.906 1 0 IFAFRN CCN1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CCC4)c2COC)CC1 ZINC000055393751 563142525 /nfs/dbraw/zinc/14/25/25/563142525.db2.gz NTUHNNMJNGPCSF-UHFFFAOYSA-N 0 0 446.555 2.742 1 0 IFAFRN COc1cc(C=C2NC(=N)N([C@H](CO)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1 ZINC000058581905 563145068 /nfs/dbraw/zinc/14/50/68/563145068.db2.gz CZNFTZRVADOGMD-BFHGZXLWSA-N 0 0 435.459 2.769 1 0 IFAFRN CC(C)C[C@H]1C(=O)N(COC(=O)c2ccccc2O)S(=O)(=O)N1Cc1ccccc1 ZINC000058583806 563145325 /nfs/dbraw/zinc/14/53/25/563145325.db2.gz GBGFMQPUVHQANX-SFHVURJKSA-N 0 0 432.498 2.510 1 0 IFAFRN COc1ccc(CCCNC(=O)[C@H]2Cc3c(nccc3-c3cccc(C(N)=O)c3)O2)cc1 ZINC000061895690 563147180 /nfs/dbraw/zinc/14/71/80/563147180.db2.gz NSPQYVPYOWBFML-JOCHJYFZSA-N 0 0 431.492 2.909 3 0 IFAFRN CNc1ncnc2c1ncn2[C@H]1CN(Cc2ccc(-c3ccccc3)cc2)C[C@@H](CO)O1 ZINC000061907754 563148872 /nfs/dbraw/zinc/14/88/72/563148872.db2.gz XSZSRPDOYQUVHW-LEWJYISDSA-N 0 0 430.512 2.927 3 0 IFAFRN COC(=O)c1ccc(CNC(=O)Cn2cnc3c2ncnc3NCc2ccccc2)cc1 ZINC000061945217 563151083 /nfs/dbraw/zinc/15/10/83/563151083.db2.gz GEWZTJIFQGEUKH-UHFFFAOYSA-N 0 0 430.468 2.541 3 0 IFAFRN CC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)cn3)c2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000064541163 563155333 /nfs/dbraw/zinc/15/53/33/563155333.db2.gz XUPGVSNPRBPZJE-OSKXVONFSA-N 0 0 430.888 2.913 1 0 IFAFRN CCOc1ccc(C(=O)N[C@H](C)C(=O)C(=O)Nc2cc[nH]n2)c(Cl)c1C(F)(F)F ZINC000064559778 563156055 /nfs/dbraw/zinc/15/60/55/563156055.db2.gz SVWMYRNQZSRCPR-MRVPVSSYSA-N 0 0 432.786 2.807 1 0 IFAFRN CCOC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@@H](C)Cc2ccccc2S1(=O)=O ZINC000072122876 563163974 /nfs/dbraw/zinc/16/39/74/563163974.db2.gz JXNTWEZCHZFFFF-DZFGPLHGSA-N 0 0 446.569 2.588 1 0 IFAFRN O=C1NCN(c2ccccc2)C12CCN([C@H](c1nnnn1Cc1ccccc1)C1CC1)CC2 ZINC000072139573 563164367 /nfs/dbraw/zinc/16/43/67/563164367.db2.gz FBSPTKAJJVTTDD-QFIPXVFZSA-N 0 0 443.555 2.601 3 0 IFAFRN COc1ccc2c(oc(/C=C/C(N)=O)c2C(=O)c2cc(OC)c(OC)c(OC)c2)c1O ZINC000072142468 563164783 /nfs/dbraw/zinc/16/47/83/563164783.db2.gz ZCXIFSYDVLGANP-BQYQJAHWSA-N 0 0 427.409 2.902 1 0 IFAFRN COC(=O)c1nnn([C@@H]2C(=O)N(C3CCCCC3)[C@@H]2/C=C/c2ccccc2)c1C(=O)OC ZINC000072177911 563166109 /nfs/dbraw/zinc/16/61/09/563166109.db2.gz WTGOUVPSORICAT-WXVNRZFOSA-N 0 0 438.484 2.649 1 0 IFAFRN COc1ccc(S(=O)(=O)N2CCO[C@]23CCN(C(=O)Nc2ccccc2)C[C@@H]3F)cc1 ZINC000073138664 563168802 /nfs/dbraw/zinc/16/88/02/563168802.db2.gz BPXDRPKLRNEUEM-FPOVZHCZSA-N 0 0 449.504 2.688 1 0 IFAFRN O=C(Nc1ccccc1)N1CC[C@]2(OCCN2S(=O)(=O)c2ccccc2)C(F)(F)C1 ZINC000073140861 563168944 /nfs/dbraw/zinc/16/89/44/563168944.db2.gz APTFLOPURRQKRQ-FQEVSTJZSA-N 0 0 437.468 2.977 1 0 IFAFRN Cc1nc(NCC(C)C)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1 ZINC000084616215 563174348 /nfs/dbraw/zinc/17/43/48/563174348.db2.gz NMAOITPXCOBGTP-LRHNDGHRSA-N 0 0 443.573 2.644 1 0 IFAFRN O[C@](Cc1cn(Cc2ccc(Cl)cc2)nn1)(Cn1cncn1)c1ccc(F)cc1F ZINC000084617293 563174421 /nfs/dbraw/zinc/17/44/21/563174421.db2.gz SBPXEIBUHONPIJ-HXUWFJFHSA-N 0 0 430.846 2.980 1 0 IFAFRN Cc1cc(Nc2nc(NCc3cc(C(=O)N4CCCC4)no3)ncc2Br)n[nH]1 ZINC000084732101 563178808 /nfs/dbraw/zinc/17/88/08/563178808.db2.gz LLOWDDRQFFYWBN-UHFFFAOYSA-N 0 0 447.297 2.850 1 0 IFAFRN C=CC(=O)Nc1ccc(S(=O)(=O)N2CC[C@H](NC(=O)OCc3ccccc3)C2)cc1 ZINC000084739079 563178929 /nfs/dbraw/zinc/17/89/29/563178929.db2.gz DJMTYLNAGSTKIS-SFHVURJKSA-N 0 0 429.498 2.501 1 0 IFAFRN Cn1cncc1-c1nnc(NC(=O)[C@H](Cc2ccccc2)NCc2cscn2)s1 ZINC000095552149 563180877 /nfs/dbraw/zinc/18/08/77/563180877.db2.gz ALDSBCKBDPTGFE-HNNXBMFYSA-N 0 0 425.543 2.735 1 0 IFAFRN Cc1ccc2c(c1Cl)[C@@](NC(=O)CN1CCN(C)CC1)(c1ccc(Cl)cc1)C(=O)N2 ZINC000095555731 563181448 /nfs/dbraw/zinc/18/14/48/563181448.db2.gz GDOYTYFQBPWGIP-QFIPXVFZSA-N 0 0 447.366 2.861 1 0 IFAFRN OC[C@H]1O[C@@H](n2c3ccc(-c4ccco4)cc3c3c2ncnc3-c2ccco2)[C@H](O)[C@@H]1O ZINC000095559276 563181981 /nfs/dbraw/zinc/18/19/81/563181981.db2.gz WYINLGZDOWXWDZ-XMXZMMKCSA-N 0 0 433.420 2.716 1 0 IFAFRN Cc1nc(N)nc(-c2cccnc2Nc2cnc(Cl)c(NS(=O)(=O)C3CC3)c2)n1 ZINC000095562368 563182674 /nfs/dbraw/zinc/18/26/74/563182674.db2.gz FOVDAQSOCPEZCB-UHFFFAOYSA-N 0 0 432.897 2.520 1 0 IFAFRN OC[C@H]1O[C@@H](n2c3ccc(-c4ccoc4)cc3c3c2ncnc3-c2ccco2)[C@H](O)[C@@H]1O ZINC000095563574 563182908 /nfs/dbraw/zinc/18/29/08/563182908.db2.gz FHEKOVGUIKENLR-XMXZMMKCSA-N 0 0 433.420 2.716 1 0 IFAFRN CN1C(=O)N(c2cc(C(F)(F)F)ncn2)C[C@H]1C(=O)NCc1ccc(F)c(F)c1Cl ZINC000095565439 563183302 /nfs/dbraw/zinc/18/33/02/563183302.db2.gz NKOVRTRXVRFXIM-JTQLQIEISA-N 0 0 449.767 2.984 1 0 IFAFRN CNc1nc(Nc2cc(F)c(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F ZINC000095574429 563185328 /nfs/dbraw/zinc/18/53/28/563185328.db2.gz XRGIIJXYVHEZPX-UHFFFAOYSA-N 0 0 429.374 2.901 1 0 IFAFRN COc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(OC3CCCC3)O[C@H]2[C@@]1(C)F ZINC000095574388 563185336 /nfs/dbraw/zinc/18/53/36/563185336.db2.gz WAJKSHRLIZQLOD-QOOYFGEHSA-N 0 0 443.372 2.525 1 0 IFAFRN CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(CCNC(C)=O)c(-c3cccc(C)c3)c2)OC1(C)C ZINC000095574882 563185463 /nfs/dbraw/zinc/18/54/63/563185463.db2.gz VJJCASHYKLQLOQ-OLKYXYMISA-N 0 0 443.540 2.591 1 0 IFAFRN CCOC(=O)c1c2c(c(C)n1C)-c1[nH]c(=O)c(S(=O)(=O)c3ccccc3)cc1CC2 ZINC000095578795 563186738 /nfs/dbraw/zinc/18/67/38/563186738.db2.gz OKHLPWHCQJJBAE-UHFFFAOYSA-N 0 0 426.494 2.797 1 0 IFAFRN Cc1nn2c(nc(N3CCOCC3)cc2C(N)=O)c1Cc1cccc(C(F)(F)F)c1C ZINC000095581742 563187655 /nfs/dbraw/zinc/18/76/55/563187655.db2.gz MPKBKADDZUNUKC-UHFFFAOYSA-N 0 0 433.434 2.891 1 0 IFAFRN COc1cc(O)c([C@H](CC(=O)N2CCC[C@@H](O)C2)c2ccc3c(c2)OCO3)c(OC)c1 ZINC000095593028 563190630 /nfs/dbraw/zinc/19/06/30/563190630.db2.gz NTULMWLCXCGGDU-NVXWUHKLSA-N 0 0 429.469 2.643 1 0 IFAFRN O=C(Cc1ccccn1)NCC[C@@H]1CC[C@@H](NC(=O)Nc2ccc(Cl)cc2)[C@@H](CO)O1 ZINC000095598792 563192261 /nfs/dbraw/zinc/19/22/61/563192261.db2.gz JTIOTWTUDVMQPE-XUVXKRRUSA-N 0 0 446.935 2.514 1 0 IFAFRN CN1[C@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@@H]1[C@@H](CO)[C@@H]2C(=O)NC1CCCC1 ZINC000095797401 563194517 /nfs/dbraw/zinc/19/45/17/563194517.db2.gz LKWCOTDHYCTJLE-PFVHYTGSSA-N 0 0 433.552 2.671 1 0 IFAFRN Cn1c(=O)cc(Nc2ccc(Br)cc2Cl)c2c(=O)n(CCCO)cnc21 ZINC000096167564 563195210 /nfs/dbraw/zinc/19/52/10/563195210.db2.gz HBXWYXXFPMFBFN-UHFFFAOYSA-N 0 0 439.697 2.637 1 0 IFAFRN C[C@H](O)CNc1nccc(-c2nc(C3CC3)[nH]c2-c2cccc(NS(C)(=O)=O)c2F)n1 ZINC000096174603 563196142 /nfs/dbraw/zinc/19/61/42/563196142.db2.gz YMIRHCWJMCLISL-NSHDSACASA-N 0 0 446.508 2.714 1 0 IFAFRN Cc1cc(CN2CCN(c3ccc(C(=O)NC4CC4)cc3)CC2)cc2c1O[C@@H](C)C(=O)N2 ZINC000096274148 563197025 /nfs/dbraw/zinc/19/70/25/563197025.db2.gz ODABPGDGTYGIAU-KRWDZBQOSA-N 0 0 434.540 2.929 1 0 IFAFRN O[C@](Cn1cncn1)(CN1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc(F)cc1F ZINC000096902336 563197512 /nfs/dbraw/zinc/19/75/12/563197512.db2.gz GDFXWNXJSIRPJH-QFIPXVFZSA-N 0 0 447.917 2.915 1 0 IFAFRN CC(C)NC(=O)N1CCN(C(=S)SCc2cn(Cc3ccc(F)cc3)nn2)CC1 ZINC000096927820 563198277 /nfs/dbraw/zinc/19/82/77/563198277.db2.gz ZGPGTSYMMAEGGA-UHFFFAOYSA-N 0 0 436.582 2.719 1 0 IFAFRN COc1cc(CCC(=O)C[C@H](OC(C)=O)[C@H](O)Cc2ccc(O)c(OC)c2)ccc1O ZINC000085595870 291345496 /nfs/dbraw/zinc/34/54/96/291345496.db2.gz ATXLJCIFXHBJMJ-OFNKIYASSA-N 0 0 432.469 2.542 1 0 biogenic,in-vitro IFAFRN Cc1ccc(NC(=O)C[S@](=O)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1Cl ZINC000008582611 132282269 /nfs/dbraw/zinc/28/22/69/132282269.db2.gz OSMRQQWFFUNYPB-PMERELPUSA-N 0 0 449.960 2.811 3 0 IFAFRN O=C(c1cccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)c1)N1CCN(c2ccccc2)CC1 ZINC000013298066 132346312 /nfs/dbraw/zinc/34/63/12/132346312.db2.gz JDCBJHNAWMIKLP-SGNKAXLRSA-N 0 0 427.504 2.961 1 0 IFAFRN CN1CCN(c2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(-c4ccccc4)c3n2)CC1 ZINC000004238359 536426594 /nfs/dbraw/zinc/42/65/94/536426594.db2.gz ILQRFJKSMSHYMW-UHFFFAOYSA-N 0 0 434.450 2.873 1 0 IFAFRN CCOC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccc(Br)cc1 ZINC000169293891 557201079 /nfs/dbraw/zinc/20/10/79/557201079.db2.gz NTNFVQUAJMSDFP-YKTARERQSA-N 0 0 427.291 2.615 1 0 IFAFRN O=C1C[C@@]2(C(=O)N1)c1ccccc1S(=O)(=O)N2Cc1ccc(Br)cc1F ZINC000000597487 562918510 /nfs/dbraw/zinc/91/85/10/562918510.db2.gz WBVUGCWQLGRRSY-KRWDZBQOSA-N 0 0 439.262 2.875 1 0 IFAFRN CCOC(=O)[C@H]1CCCN(C(=O)c2sc3nc(C)nc(N4CCOCC4)c3c2C)C1 ZINC000000752903 562919092 /nfs/dbraw/zinc/91/90/92/562919092.db2.gz CJHLUADBJBMDRT-HNNXBMFYSA-N 0 0 432.546 2.560 3 0 IFAFRN COc1c2c(cc3c1[C@@H](CC(=O)c1ccc(N)cc1)[C@H](C(N)=O)C(=N)O3)oc(C)cc2=O ZINC000001654872 562923984 /nfs/dbraw/zinc/92/39/84/562923984.db2.gz VRWBXMASPWFWQD-BFUOFWGJSA-N 0 0 435.436 2.520 1 0 IFAFRN NS(=O)(=O)c1ccc(CNC(=S)NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 ZINC000001655057 562923995 /nfs/dbraw/zinc/92/39/95/562923995.db2.gz DLLSQQSPPYJHJW-UHFFFAOYSA-N 0 0 433.342 2.837 1 0 IFAFRN O=C(CCC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)NCc1ccccc1C(F)(F)F ZINC000002105849 562925813 /nfs/dbraw/zinc/92/58/13/562925813.db2.gz OHODUYHHLPTPIC-WBVHZDCISA-N 0 0 447.457 2.909 3 0 IFAFRN COC(=O)C1CCN(CC(=O)Nc2ccc(C(=O)Nc3ccccc3OC)cc2)CC1 ZINC000002630837 562928838 /nfs/dbraw/zinc/92/88/38/562928838.db2.gz DLAYCIWDDTYUCS-UHFFFAOYSA-N 0 0 425.485 2.771 3 0 IFAFRN O=C(COC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)N1CCc2ccccc21 ZINC000002662526 562929718 /nfs/dbraw/zinc/92/97/18/562929718.db2.gz REBIACRSALOIJD-LJQANCHMSA-N 0 0 448.928 2.626 3 0 IFAFRN COc1ccc(-c2noc(N3CCC(C(=O)N4CCN(c5ccccn5)CC4)CC3)n2)cc1 ZINC000003007404 562931569 /nfs/dbraw/zinc/93/15/69/562931569.db2.gz LXAYWXHBTYQZBJ-UHFFFAOYSA-N 0 0 448.527 2.705 3 0 IFAFRN CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)[C@H]1CCCN1C(=O)c1cccs1 ZINC000003411470 562935352 /nfs/dbraw/zinc/93/53/52/562935352.db2.gz UYYZLOCAFPDIET-CYBMUJFWSA-N 0 0 425.432 2.867 3 0 IFAFRN COC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OCCCCC(=S)N1 ZINC000003823774 562938886 /nfs/dbraw/zinc/93/88/86/562938886.db2.gz CBVTUGDRZQEVMK-ZDUSSCGKSA-N 0 0 427.544 2.742 1 0 IFAFRN CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCN(C(=O)OCc2ccccc2)CC3)C(=O)O1 ZINC000003980057 562940359 /nfs/dbraw/zinc/94/03/59/562940359.db2.gz IGCXIDONKXRKRF-QFIPXVFZSA-N 0 0 437.496 2.885 1 0 IFAFRN CCOC(=O)N1CCN(C(=O)c2ccc(-n3c(=O)c4ccccc4[nH]c3=S)cc2)CC1 ZINC000004003720 562940642 /nfs/dbraw/zinc/94/06/42/562940642.db2.gz TUIVKMJOAKYKTQ-UHFFFAOYSA-N 0 0 438.509 2.963 1 0 IFAFRN O=C(Cc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1)N1CCN(c2ccccc2)CC1 ZINC000004004015 562940736 /nfs/dbraw/zinc/94/07/36/562940736.db2.gz KCEAJKSGRZBQMC-UHFFFAOYSA-N 0 0 440.503 2.570 3 0 IFAFRN CCN(CCCNC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O)c1ccccc1 ZINC000004057625 562941351 /nfs/dbraw/zinc/94/13/51/562941351.db2.gz SXTNWSISJGURIM-UHFFFAOYSA-N 0 0 434.540 2.541 3 0 IFAFRN COc1ccc(N(CC(=O)NCc2cccs2)S(=O)(=O)c2c(C)n[nH]c2C)cc1 ZINC000004077543 562941512 /nfs/dbraw/zinc/94/15/12/562941512.db2.gz YELFUJGDTMJJCQ-UHFFFAOYSA-N 0 0 434.543 2.608 3 0 IFAFRN CCCCOc1ccc(-c2nnn(CC(=O)Nc3ncc(CC(=O)OCC)s3)n2)cc1 ZINC000004409864 562943223 /nfs/dbraw/zinc/94/32/23/562943223.db2.gz IRZHWAKXYKJKOX-UHFFFAOYSA-N 0 0 444.517 2.720 3 0 IFAFRN CC[C@@H](C)NC(=O)c1cnc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2c1O ZINC000004654436 562943427 /nfs/dbraw/zinc/94/34/27/562943427.db2.gz RSZIEWFFKVHYGW-CQSZACIVSA-N 0 0 425.510 2.808 1 0 IFAFRN CCC[C@@H](C(=O)NCCC(C)C)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N ZINC000006501154 562946950 /nfs/dbraw/zinc/94/69/50/562946950.db2.gz LFSAEXJZSHHPBK-INIZCTEOSA-N 0 0 445.589 2.798 3 0 IFAFRN CCOC(=O)Cn1c2ccc(S(=O)(=O)N[C@@H]3CCCc4ccccc43)cc2oc1=O ZINC000006577775 562947856 /nfs/dbraw/zinc/94/78/56/562947856.db2.gz PMODJMYAKREISB-QGZVFWFLSA-N 0 0 430.482 2.514 3 0 IFAFRN COc1ccc(C)cc1NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 ZINC000006577808 562947891 /nfs/dbraw/zinc/94/78/91/562947891.db2.gz XVSXBVBMUORHRU-LJQANCHMSA-N 0 0 443.525 2.680 3 0 IFAFRN CCOC(=O)C1=C2C(=O)N(c3cc(C)cc(C)c3)C(=O)[C@@]2(c2ccc(Cl)cc2)NN1 ZINC000008451615 562949520 /nfs/dbraw/zinc/94/95/20/562949520.db2.gz VSOVJDMDOBUTKW-VGSWGCGISA-N 0 0 425.872 2.864 3 0 IFAFRN COc1ccc2c(c1)C[C@@H](C(=O)NCCCN1CCN(c3ccccc3F)CC1)CO2 ZINC000008610505 562958189 /nfs/dbraw/zinc/95/81/89/562958189.db2.gz MYDDKOVLWKFJKA-LJQANCHMSA-N 0 0 427.520 2.714 1 0 IFAFRN C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(S(=O)(=O)NCCc2ccncc2)cc1 ZINC000008680012 562961409 /nfs/dbraw/zinc/96/14/09/562961409.db2.gz AAYBGVSEAPIDAV-IRXDYDNUSA-N 0 0 437.587 2.554 3 0 IFAFRN COCCCn1c(Cc2csc(Nc3ccc(F)cc3)n2)nnc1SCC(N)=O ZINC000008772899 562964012 /nfs/dbraw/zinc/96/40/12/562964012.db2.gz OFCDIZYCKYKPJA-UHFFFAOYSA-N 0 0 436.538 2.822 3 0 IFAFRN CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1 ZINC000009439309 562971176 /nfs/dbraw/zinc/97/11/76/562971176.db2.gz NKGMBQZQEUREDH-DYVFJYSZSA-N 0 0 429.498 2.882 3 0 IFAFRN COc1ccc(N(CC(=O)N[C@@H]2CCCC[C@@H]2C)S(=O)(=O)c2c(C)nn(C)c2C)cc1 ZINC000009723006 562976058 /nfs/dbraw/zinc/97/60/58/562976058.db2.gz UEEHFZUGKZZWLP-MGPUTAFESA-N 0 0 448.589 2.936 3 0 IFAFRN O=C(Cc1cscn1)N1CCOc2ccc(CN3CCN(c4ccccn4)CC3)cc2C1 ZINC000012047792 562980519 /nfs/dbraw/zinc/98/05/19/562980519.db2.gz UHKOSGDTGCBIRO-UHFFFAOYSA-N 0 0 449.580 2.824 1 0 IFAFRN COc1cc(OC)c(OC)cc1CN1CCC[C@H](n2cc(C(=O)N3CCCCC3)nn2)C1 ZINC000012079984 562980737 /nfs/dbraw/zinc/98/07/37/562980737.db2.gz YWOVTWYLSBKMDX-SFHVURJKSA-N 0 0 443.548 2.767 1 0 IFAFRN Cc1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3c[nH]cn3)C2)ccc1Br ZINC000013132222 562985034 /nfs/dbraw/zinc/98/50/34/562985034.db2.gz MWSBNSSTYFLTGD-GFCCVEGCSA-N 0 0 427.324 2.520 3 0 IFAFRN C/C=C\C=C\C(=O)N1C[C@@]2(CC(c3cccc(NC(=O)/C=C\C=C/C)c3)=NO2)C[C@H]1C(N)=O ZINC000013479008 562989186 /nfs/dbraw/zinc/98/91/86/562989186.db2.gz ZYCVRKKKINHNJG-BYPIRMQYSA-N 0 0 448.523 2.839 3 0 IFAFRN COCCCCn1c(=O)cc(Nc2ccc(C)c(I)c2)[nH]c1=O ZINC000013522329 562991350 /nfs/dbraw/zinc/99/13/50/562991350.db2.gz HIZXOBHUPWSQDK-UHFFFAOYSA-N 0 0 429.258 2.620 1 0 IFAFRN CC[C@H](CO)Nc1nc2c(nc(NCCCO)n2C(C)C)c(NCc2ccccc2)n1 ZINC000013538313 562992582 /nfs/dbraw/zinc/99/25/82/562992582.db2.gz OJRTVAGTPUZAKG-QGZVFWFLSA-N 0 0 427.553 2.996 1 0 IFAFRN O=S(=O)(c1ccc(-c2ccnc(Nc3cc(F)cc(F)c3)n2)cc1)N1CCNCC1 ZINC000013588911 562996104 /nfs/dbraw/zinc/99/61/04/562996104.db2.gz HBYPREBTROOPQE-UHFFFAOYSA-N 0 0 431.468 2.759 1 0 IFAFRN COC(=O)[C@@H]1C[C@H](OC(C)=O)[C@H](O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C ZINC000013607530 562997522 /nfs/dbraw/zinc/99/75/22/562997522.db2.gz YHFLKSRDBKJFAZ-OENGMGLDSA-N 0 0 434.485 2.792 1 0 IFAFRN Nc1nc(NC[C@H]2CCCN2Cc2ccc(F)cc2F)nc2nc(-c3ccco3)nn21 ZINC000013612473 562998123 /nfs/dbraw/zinc/99/81/23/562998123.db2.gz NBWTZSVKJSJXTR-CQSZACIVSA-N 0 0 426.431 2.716 1 0 IFAFRN O=C1C[C@]2(C(=O)N1)c1ccccc1S(=O)(=O)N2Cc1ccc(Oc2ccccc2)cc1 ZINC000013651441 562999163 /nfs/dbraw/zinc/99/91/63/562999163.db2.gz NTVLBNKXIAKAGK-HSZRJFAPSA-N 0 0 434.473 2.925 1 0 IFAFRN CCOC(=O)C1(C[C@@H]2CCCCO2)CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 ZINC000013659311 562999441 /nfs/dbraw/zinc/99/94/41/562999441.db2.gz ZFPQUHGPIAELHA-SFHVURJKSA-N 0 0 425.547 2.988 3 0 IFAFRN CCOC(=O)C1(C[C@H]2CCCCO2)CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 ZINC000013659314 562999450 /nfs/dbraw/zinc/99/94/50/562999450.db2.gz ZFPQUHGPIAELHA-GOSISDBHSA-N 0 0 425.547 2.988 3 0 IFAFRN CC(=O)Nc1ccc(-c2ccccc2)n(CC(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c1=O ZINC000013738721 563002844 /nfs/dbraw/zinc/00/28/44/563002844.db2.gz QPCWIYWAIOFNGK-SFHVURJKSA-N 0 0 437.418 2.746 1 0 IFAFRN O=C(CCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)C1=NCCS1 ZINC000013738818 563002906 /nfs/dbraw/zinc/00/29/06/563002906.db2.gz SMJAWGWUXMNXLE-OALUTQOASA-N 0 0 427.570 2.706 1 0 IFAFRN O=C(NC[C@@H]1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23)Nc1ccccc1 ZINC000013739774 563002936 /nfs/dbraw/zinc/00/29/36/563002936.db2.gz JJTHSCWJHQONTF-AWEZNQCLSA-N 0 0 429.274 2.761 1 0 IFAFRN CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2cnc(Br)cc2c(C)c1C3 ZINC000013740825 563003160 /nfs/dbraw/zinc/00/31/60/563003160.db2.gz WBLBIGPXRKCBEI-FQEVSTJZSA-N 0 0 442.269 2.546 1 0 in-vitro IFAFRN NC(=[NH2+])c1ccc2oc(C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(=O)[O-])c3ccccc3)cc2c1 ZINC000013776150 563005893 /nfs/dbraw/zinc/00/58/93/563005893.db2.gz XYCWCOIUUFRLCR-ROUUACIJSA-N 0 0 448.479 2.654 1 0 IFAFRN C[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1 ZINC000013804097 563008201 /nfs/dbraw/zinc/00/82/01/563008201.db2.gz XMILVXPPOUIKMM-FZKQIMNGSA-N 0 0 436.496 2.519 1 0 IFAFRN CCOC(=O)c1cnc(N(C(=O)c2ccccc2)N2C(=O)C=C(C)C2=O)nc1C(F)(F)F ZINC000013818124 563009657 /nfs/dbraw/zinc/00/96/57/563009657.db2.gz OBAQDZOSQCJNLB-UHFFFAOYSA-N 0 0 448.357 2.549 1 0 IFAFRN Cc1n[nH]c2ccc(CNC(=O)Cn3c(C)cnc(NCCc4ccccc4)c3=O)cc12 ZINC000013818865 563009782 /nfs/dbraw/zinc/00/97/82/563009782.db2.gz IIAJZMJWNROMQQ-UHFFFAOYSA-N 0 0 430.512 2.707 1 0 IFAFRN CS(=O)(=O)c1ccc(CNC(=O)[C@@]2(C(F)(F)F)C[C@H](CCCO)CCCO2)cc1 ZINC000013829146 563010934 /nfs/dbraw/zinc/01/09/34/563010934.db2.gz MLCPHCWQPWCFJO-RDTXWAMCSA-N 0 0 437.480 2.597 3 0 IFAFRN CS(=O)(=O)c1ccc(CNC(=O)[C@@]2(C(F)(F)F)C[C@@H](CCCO)CCCO2)cc1 ZINC000013829142 563010947 /nfs/dbraw/zinc/01/09/47/563010947.db2.gz MLCPHCWQPWCFJO-KBXCAEBGSA-N 0 0 437.480 2.597 3 0 IFAFRN OC[C@H]1COC[C@H](CN2CCN(C3=Nc4ccccc4Sc4ccccc43)CC2)O1 ZINC000013861691 563012805 /nfs/dbraw/zinc/01/28/05/563012805.db2.gz FISAHGXZGIYRLA-ROUUACIJSA-N 0 0 425.554 2.623 1 0 IFAFRN CNC(=O)c1cc2c(cncc2Oc2ccc(C(=O)NCCN3CCOCC3)cc2)s1 ZINC000013864439 563013616 /nfs/dbraw/zinc/01/36/16/563013616.db2.gz DVPVDMKZGKPWDE-UHFFFAOYSA-N 0 0 440.525 2.510 1 0 IFAFRN O=C(Nc1ccnn1C1CCN(C(=O)CCN2CCCO2)CC1)Nc1cccc(F)c1 ZINC000014976985 563017081 /nfs/dbraw/zinc/01/70/81/563017081.db2.gz DVMVZCIMSYZJGT-UHFFFAOYSA-N 0 0 430.484 2.857 3 0 IFAFRN COC(=O)[C@@H](Cc1ccc2c(c1)OCO2)[C@H](Cc1cc2c(c(OC)c1)OCO2)C(=O)OC ZINC000015268416 563017767 /nfs/dbraw/zinc/01/77/67/563017767.db2.gz KTVCMDZMYIVGEN-HOTGVXAUSA-N 0 0 444.436 2.516 1 0 IFAFRN COc1ccc(N(C)C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3nsnc32)cc1 ZINC000015943993 563020145 /nfs/dbraw/zinc/02/01/45/563020145.db2.gz CSSADNGLQFHWFP-INIZCTEOSA-N 0 0 432.527 2.516 3 0 IFAFRN Cn1c(=O)oc2cc(C(=O)CN3CCN(Cc4ccc5c(c4)OCO5)CC3)c(Cl)cc21 ZINC000019367578 563022691 /nfs/dbraw/zinc/02/26/91/563022691.db2.gz FOBSUYQVPNGGJB-UHFFFAOYSA-N 0 0 443.887 2.514 1 0 IFAFRN O=S(=O)(N[C@H]1c2cccc3cccc(c23)[C@@H]1N1CCN(CCO)CC1)c1ccccc1 ZINC000019972564 563023350 /nfs/dbraw/zinc/02/33/50/563023350.db2.gz JQAJLVIVGYEBAG-ZEQRLZLVSA-N 0 0 437.565 2.524 3 0 IFAFRN O=S(=O)(N[C@H]1c2cccc3cccc(c23)[C@H]1N1CCN(CCO)CC1)c1ccccc1 ZINC000019972565 563023352 /nfs/dbraw/zinc/02/33/52/563023352.db2.gz JQAJLVIVGYEBAG-BJKOFHAPSA-N 0 0 437.565 2.524 3 0 IFAFRN Cc1ccc(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)cc1Cl ZINC000020487661 563024983 /nfs/dbraw/zinc/02/49/83/563024983.db2.gz ZHVFZSHUOOSFOX-UHFFFAOYSA-N 0 0 447.742 2.695 3 0 IFAFRN CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CN1C(=O)NC2(CCCCC2)C1=O ZINC000023819540 563027310 /nfs/dbraw/zinc/02/73/10/563027310.db2.gz XHRFYQZNNFXLEO-UHFFFAOYSA-N 0 0 431.518 2.791 3 0 IFAFRN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)NC1CCCCC1 ZINC000025702481 563027494 /nfs/dbraw/zinc/02/74/94/563027494.db2.gz FOAZCGBJXSPHSO-WENBPLFZSA-N 0 0 436.505 2.712 1 0 IFAFRN CC[NH2+]C[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(-c4nccs4)c3c2F)C1 ZINC000025963508 563027612 /nfs/dbraw/zinc/02/76/12/563027612.db2.gz MAVIDMIMQVTJOW-NSHDSACASA-N 0 0 434.468 2.859 1 0 IFAFRN CCCCN1Cc2ccc(C(=O)N(C)CCC3CC[NH2+]CC3)cc2C[C@H](CC(=O)[O-])C1=O ZINC000026499614 563032670 /nfs/dbraw/zinc/03/26/70/563032670.db2.gz AQDWTTAFCBSSHY-JOCHJYFZSA-N 0 0 443.588 2.924 1 0 IFAFRN CO[C@H](C)[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)OCc2ccccc2)C1 ZINC000026506850 563032969 /nfs/dbraw/zinc/03/29/69/563032969.db2.gz FFXNCMCGFGZVNQ-OVTMVEJHSA-N 0 0 445.556 2.882 1 0 IFAFRN O=C(CCCOc1ccc2[nH]c3nc(=O)[nH]c-3cc2c1)N1CCN(Cc2ccccc2)CC1 ZINC000026647957 563034596 /nfs/dbraw/zinc/03/45/96/563034596.db2.gz AZQVUHNTWGVLBF-UHFFFAOYSA-N 0 0 445.523 2.908 1 0 IFAFRN CC[C@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccc(Br)cc2cc1C3 ZINC000026650905 563034618 /nfs/dbraw/zinc/03/46/18/563034618.db2.gz JXXYQDITBGSAMV-HXUWFJFHSA-N 0 0 427.254 2.842 1 0 IFAFRN COc1cc([C@@H]2c3cc4c(cc3C[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(C)=O ZINC000026722008 563035737 /nfs/dbraw/zinc/03/57/37/563035737.db2.gz AKGBMFQXMWKUPB-IFZYUDKTSA-N 0 0 426.421 2.835 1 0 IFAFRN C[S@](=O)c1nccc(-c2c(-c3ccc(F)cc3)ncn2CCCN2CCOCC2)n1 ZINC000026833142 563037243 /nfs/dbraw/zinc/03/72/43/563037243.db2.gz OAGKJAFFWNYRCK-SSEXGKCCSA-N 0 0 429.521 2.606 1 0 IFAFRN CC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)N[C@@H](C)CC ZINC000027093972 563039409 /nfs/dbraw/zinc/03/94/09/563039409.db2.gz IJIQMZWXUXFIHX-QXAKKESOSA-N 0 0 433.549 2.706 1 0 IFAFRN CCOC(=O)C(=O)[C@@H](CC)NC(=O)[C@@H](CC(C)C)NC(=O)CCCCc1ccccc1 ZINC000027097597 563039564 /nfs/dbraw/zinc/03/95/64/563039564.db2.gz BJEHDFJENJGXGI-WOJBJXKFSA-N 0 0 432.561 2.957 1 0 IFAFRN CCNC(=O)C(=O)[C@@H](CC)NC(=O)[C@@H](CC(C)C)NC(=O)Cc1cccc2ccccc21 ZINC000027327013 563041610 /nfs/dbraw/zinc/04/16/10/563041610.db2.gz XWPMWIRSEUHFET-NHCUHLMSSA-N 0 0 439.556 2.513 1 0 IFAFRN COc1cc([C@@H]2OC(c3ccc(N(C)C)cc3)=NN2C(C)=O)cc(OC)c1OC(C)=O ZINC000027517371 563042465 /nfs/dbraw/zinc/04/24/65/563042465.db2.gz ZLJMQKUGGCJUMT-QFIPXVFZSA-N 0 0 427.457 2.934 1 0 IFAFRN CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)[C@@H]1Oc1ccc(C[C@H]([NH3+])C(=O)[O-])cc1 ZINC000027868167 563047619 /nfs/dbraw/zinc/04/76/19/563047619.db2.gz YYMDJUMNYIUJRS-SIKLNZKXSA-N 0 0 439.512 2.904 1 0 IFAFRN CC(=O)Nc1ccc(Sc2ccc(N3C[C@H](CNC(=S)NN)OC3=O)cc2F)cc1 ZINC000028372781 563053885 /nfs/dbraw/zinc/05/38/85/563053885.db2.gz AGSHQFAPVYPRHQ-AWEZNQCLSA-N 0 0 449.533 2.598 1 0 IFAFRN Cc1cc2c(cc1C)C(=O)N(NC(=O)c1ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc1)C2=O ZINC000028523370 563056268 /nfs/dbraw/zinc/05/62/68/563056268.db2.gz GSNUGZMQTMFXLE-QZTJIDSGSA-N 0 0 443.459 2.700 1 0 IFAFRN O=C(COC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1)c1ccc2c(c1)OCCO2 ZINC000028524414 563056432 /nfs/dbraw/zinc/05/64/32/563056432.db2.gz UPHOXCOHYGKJBL-OALUTQOASA-N 0 0 447.443 2.953 1 0 IFAFRN O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)c1ccc2c(c1)OCO2 ZINC000028524681 563056526 /nfs/dbraw/zinc/05/65/26/563056526.db2.gz MFTXDPOTERBYOR-QZTJIDSGSA-N 0 0 433.416 2.911 1 0 IFAFRN CS(=O)(=O)c1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000028770072 563064455 /nfs/dbraw/zinc/06/44/55/563064455.db2.gz WQKRRUDWJUIGNO-UHFFFAOYSA-N 0 0 427.454 2.528 1 0 IFAFRN O=C(NCCCn1ccnc1)OC[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000028816475 563064492 /nfs/dbraw/zinc/06/44/92/563064492.db2.gz OHFJICWVVWUTLZ-QGZVFWFLSA-N 0 0 440.953 2.896 1 0 IFAFRN O=C(N[C@@H](CCCN1C(=O)C=CC1=O)C(=O)OCc1ccccc1)OCc1ccccc1 ZINC000028818737 563065015 /nfs/dbraw/zinc/06/50/15/563065015.db2.gz SCQRQAHNCHHVAG-FQEVSTJZSA-N 0 0 436.464 2.730 1 0 IFAFRN C[C@H]1CN(C(=O)c2ccc3scnc3c2)CCN1S(=O)(=O)c1c[nH]c2ncccc12 ZINC000028826923 563066587 /nfs/dbraw/zinc/06/65/87/563066587.db2.gz LJOKUTFVULXIIN-ZDUSSCGKSA-N 0 0 441.538 2.708 1 0 IFAFRN O=C1CN(S(=O)(=O)c2ccc(Cl)cc2)C(=O)[C@H](Cc2ccc3ccccc3c2)CN1 ZINC000028894220 563068615 /nfs/dbraw/zinc/06/86/15/563068615.db2.gz GHXJYQHSECMOLE-GOSISDBHSA-N 0 0 442.924 2.999 1 0 IFAFRN CC(C)C[C@H](NC(=O)Cc1cccc(F)c1)C(=O)N[C@H]1c2ccccc2C=NN(C)C1=O ZINC000028899880 563069031 /nfs/dbraw/zinc/06/90/31/563069031.db2.gz XFMNJQXJJFEFMB-UNMCSNQZSA-N 0 0 438.503 2.563 1 0 IFAFRN CN1CCc2nc(C(=O)N[C@@H]3CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000028948619 563069319 /nfs/dbraw/zinc/06/93/19/563069319.db2.gz IBKSUPDBSPALDK-LSDHHAIUSA-N 0 0 443.960 2.957 1 0 IFAFRN CN1CCc2nc(C(=O)N[C@@H]3C[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000028948617 563069329 /nfs/dbraw/zinc/06/93/29/563069329.db2.gz UHUYUJQWGJTBKA-HUUCEWRRSA-N 0 0 429.933 2.566 1 0 IFAFRN CC[C@@H](C)CC(=O)O[C@H]1C=C2C(COC(C)=O)=CO[C@@H](OC(=O)C=C(C)C)[C@@H]2[C@@]12CO2 ZINC000028972671 563071301 /nfs/dbraw/zinc/07/13/01/563071301.db2.gz KLQIXIQHWLZXBE-OMQKOBJPSA-N 0 0 434.485 2.972 1 0 IFAFRN COc1ccc(-n2nc(C(N)=O)cc2C(=O)Cc2ccc(-n3ccccc3=O)cc2F)cc1 ZINC000029037718 563071539 /nfs/dbraw/zinc/07/15/39/563071539.db2.gz MRPLIGSOQUCMBC-UHFFFAOYSA-N 0 0 446.438 2.695 1 0 IFAFRN CCn1cnc(CCNc2cc[nH]c(=O)c2-c2nc3cc(N4CCOCC4)cc(C)c3[nH]2)c1 ZINC000029040915 563072055 /nfs/dbraw/zinc/07/20/55/563072055.db2.gz XPTGLYUBKGLQML-UHFFFAOYSA-N 0 0 447.543 2.934 1 0 IFAFRN CN(C(=O)NC1CCN(c2ccc(F)c(Cl)c2)CC1)C1CCN(S(C)(=O)=O)CC1 ZINC000029126463 563074649 /nfs/dbraw/zinc/07/46/49/563074649.db2.gz QLLGDBSPFCBZLC-UHFFFAOYSA-N 0 0 446.976 2.513 1 0 IFAFRN COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc(OC)c1O ZINC000029346998 563078772 /nfs/dbraw/zinc/07/87/72/563078772.db2.gz KBWONIAAZHWKLL-SPEDKVCISA-N 0 0 447.491 2.738 1 0 IFAFRN CN(C(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(N)=O ZINC000029393623 563079085 /nfs/dbraw/zinc/07/90/85/563079085.db2.gz DABGQNDZZXUUFS-UXHICEINSA-N 0 0 425.529 2.677 1 0 IFAFRN CC(C)(C)c1cccc2c1C(=O)N(CSc1nnnn1-c1ccccc1)S2(=O)=O ZINC000029484091 563081249 /nfs/dbraw/zinc/08/12/49/563081249.db2.gz IKOIUKCRVUDMIF-UHFFFAOYSA-N 0 0 429.527 2.854 1 0 IFAFRN COC(=O)OC[C@H]1O[C@@H](n2c(Cl)c(C=O)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O ZINC000033505303 563084613 /nfs/dbraw/zinc/08/46/13/563084613.db2.gz PVADVLLJHQWJLX-RGCMKSIDSA-N 0 0 438.647 2.816 1 0 IFAFRN CC(C)(C)[C@H]1COC(=O)CC/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 ZINC000034127184 563085667 /nfs/dbraw/zinc/08/56/67/563085667.db2.gz ZYRGGPKLNWJXMQ-IZRQAOQISA-N 0 0 444.572 2.828 3 0 IFAFRN O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)OC1CCCCC1 ZINC000034874149 563088339 /nfs/dbraw/zinc/08/83/39/563088339.db2.gz KORMDLJAEKFPQK-MJGOQNOKSA-N 0 0 437.537 2.607 1 0 IFAFRN O=C(NCc1cccc(CNC(=O)OCCCc2c[nH]cn2)c1)OCCCc1c[nH]cn1 ZINC000036289069 563092593 /nfs/dbraw/zinc/09/25/93/563092593.db2.gz ANTZCCLUSVYIOC-UHFFFAOYSA-N 0 0 440.504 2.851 1 0 IFAFRN Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccs4)nc4nc[nH]c43)CC2)cc1 ZINC000036381489 563093760 /nfs/dbraw/zinc/09/37/60/563093760.db2.gz ZRVWUUJDOGOYGQ-UHFFFAOYSA-N 0 0 440.554 2.901 1 0 IFAFRN CC(C)(C)OC(=O)NOCC(=O)N(Cc1ccccc1)C[C@@H](O)COc1ccccc1 ZINC000036384223 563094284 /nfs/dbraw/zinc/09/42/84/563094284.db2.gz SOHLAYOCHOCUIZ-LJQANCHMSA-N 0 0 430.501 2.911 3 0 IFAFRN CCCC(=O)O[C@@H]1[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]2CC[C@H]3C(=O)O[C@H]4O[C@@H](O)[C@@]2([C@@H]34)[C@@H]1O ZINC000040406699 563101328 /nfs/dbraw/zinc/10/13/28/563101328.db2.gz AGZDIYGEWDGBQP-ZYALCZKASA-N 0 0 436.545 2.766 1 0 IFAFRN CN1CCN(C(=O)c2ccc3c(c2)C[C@H](C(=O)Nc2ccc(-c4cn[nH]c4)cc2)CO3)CC1 ZINC000040412879 563101947 /nfs/dbraw/zinc/10/19/47/563101947.db2.gz BCRKOZGHEBYDJJ-FQEVSTJZSA-N 0 0 445.523 2.654 1 0 IFAFRN CCNC(=O)Nc1nc2cc(-n3cnc(C(=O)NC4CC4)c3)cc(-c3ccccn3)c2[nH]1 ZINC000040421520 563102361 /nfs/dbraw/zinc/10/23/61/563102361.db2.gz XTMGTPTXHXWURI-UHFFFAOYSA-N 0 0 430.472 2.844 1 0 IFAFRN O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(c2ccccn2)CC1 ZINC000040429760 563103254 /nfs/dbraw/zinc/10/32/54/563103254.db2.gz KTPOWDHTPBPVFM-UHFFFAOYSA-N 0 0 425.492 2.871 1 0 IFAFRN Cc1ccc(CN2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000040564145 563104576 /nfs/dbraw/zinc/10/45/76/563104576.db2.gz RDGBMHVGYQWFOU-HSZRJFAPSA-N 0 0 427.499 2.570 1 0 IFAFRN CCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccno1)n2CCC(N)=O ZINC000040873056 563109092 /nfs/dbraw/zinc/10/90/92/563109092.db2.gz KSAYXIAZOJMFBP-UHFFFAOYSA-N 0 0 446.467 2.819 1 0 IFAFRN CCc1ccc(S(=O)(=O)c2ccccc2)cc1S(=O)(=O)NCCCN1CCCC1 ZINC000040900554 563110914 /nfs/dbraw/zinc/11/09/14/563110914.db2.gz BIBIRYOMYMGACJ-UHFFFAOYSA-N 0 0 436.599 2.846 1 0 IFAFRN COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3CC(C)C)n2)cc1 ZINC000040938213 563113164 /nfs/dbraw/zinc/11/31/64/563113164.db2.gz DHWHLFAGRRCACI-UHFFFAOYSA-N 0 0 444.561 2.973 1 0 IFAFRN COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OCCN4CCOCC4)cc3o2)cc1 ZINC000040940368 563113429 /nfs/dbraw/zinc/11/34/29/563113429.db2.gz ZSZWQKNERKRAOO-UHFFFAOYSA-N 0 0 427.453 2.894 1 0 IFAFRN COc1ccccc1N1CCN([C@H](C)CN2C(=O)[C@@H]3Nc4ccccc4[C@H]3N(C)C2=O)CC1 ZINC000040943351 563113632 /nfs/dbraw/zinc/11/36/32/563113632.db2.gz UCBWPLMMPGNDKQ-NLSFWIRASA-N 0 0 449.555 2.635 1 0 IFAFRN COc1cc(C(C)C)c(Oc2cnc(NCCO)nc2N)cc1I ZINC000040950525 563113883 /nfs/dbraw/zinc/11/38/83/563113883.db2.gz QEDZJVBTAIIIKK-UHFFFAOYSA-N 0 0 444.273 2.992 1 0 IFAFRN COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2Cc3ccccc3C=N2)c1OC ZINC000043009190 563116364 /nfs/dbraw/zinc/11/63/64/563116364.db2.gz MBIDZIJEACDFQR-BQYQJAHWSA-N 0 0 444.495 2.639 1 0 IFAFRN CS(=O)(=O)c1ccc([C@H](CCNC(=O)c2ccc(=O)[nH]c2)c2ccc(F)cc2)cc1 ZINC000043064019 563117852 /nfs/dbraw/zinc/11/78/52/563117852.db2.gz MZFCKIHKZFJAOJ-HXUWFJFHSA-N 0 0 428.485 2.870 1 0 IFAFRN COc1cc(C(=O)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)ccc1-c1cc[nH]n1 ZINC000043075991 563118326 /nfs/dbraw/zinc/11/83/26/563118326.db2.gz MEYSBZZZIHBAOV-MRXNPFEDSA-N 0 0 432.480 2.641 1 0 IFAFRN Cc1nonc1C(=O)N[C@@H]1CCCc2c1cnn2-c1ccc(NC(=O)C(F)(F)F)cc1 ZINC000045245246 563126384 /nfs/dbraw/zinc/12/63/84/563126384.db2.gz APBPQHDQKUSHHL-CQSZACIVSA-N 0 0 434.378 2.872 1 0 IFAFRN CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(NS(C)(=O)=O)cc2)o1)C1CCCCC1 ZINC000045259039 563127593 /nfs/dbraw/zinc/12/75/93/563127593.db2.gz HCMPACJNNFMHLB-IBGZPJMESA-N 0 0 433.530 2.743 1 0 IFAFRN Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)CCO)c1=O ZINC000045287407 563128501 /nfs/dbraw/zinc/12/85/01/563128501.db2.gz OPWMHRPIBJVJTC-UHFFFAOYSA-N 0 0 448.445 2.834 1 0 IFAFRN CNC(=O)[C@@H]1Cc2c3cccc(C)c3[nH]c2[C@]2(N1)C(=O)Nc1ccc(OC(F)(F)F)cc12 ZINC000045323152 563130674 /nfs/dbraw/zinc/13/06/74/563130674.db2.gz NHJHKSZFYRFJIO-KKSFZXQISA-N 0 0 444.413 2.831 1 0 IFAFRN O=C(Cc1nnc(-c2ccccc2Cl)o1)N1CCC(n2c(=O)[nH]c3ncccc32)CC1 ZINC000045371163 563133343 /nfs/dbraw/zinc/13/33/43/563133343.db2.gz RAHHKSHSCHFSMU-UHFFFAOYSA-N 0 0 438.875 2.834 1 0 IFAFRN CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCN(C(=O)NC)CC1 ZINC000045385918 563133849 /nfs/dbraw/zinc/13/38/49/563133849.db2.gz CWPCNIVHZRCJAE-OAHLLOKOSA-N 0 0 431.512 2.509 1 0 IFAFRN O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(Cc3cccs3)CC2)c(F)c1 ZINC000045497655 563134517 /nfs/dbraw/zinc/13/45/17/563134517.db2.gz SXMRZWZYZNTAJW-KRWDZBQOSA-N 0 0 442.520 2.826 1 0 IFAFRN OC[C@H]1O[C@@H](n2cnc3c2ncnc3NC2CCCCCCCCCCC2)[C@H](O)[C@@H]1O ZINC000049053853 563137042 /nfs/dbraw/zinc/13/70/42/563137042.db2.gz JOVCERVYWHVXTF-WGQQHEPDSA-N 0 0 433.553 2.523 1 0 IFAFRN CCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3ccccn3)nc2C(F)(F)F)cc1 ZINC000049067245 563137337 /nfs/dbraw/zinc/13/73/37/563137337.db2.gz DVIVYBXEYFCOEC-UHFFFAOYSA-N 0 0 447.417 2.845 1 0 IFAFRN Cn1c(=O)nc2n(CCCC(F)(F)F)nc(-c3cccc(OC(F)(F)F)c3)nc-2c1=O ZINC000049088364 563138048 /nfs/dbraw/zinc/13/80/48/563138048.db2.gz KEMWLZIUZDNNQP-UHFFFAOYSA-N 0 0 449.311 2.745 1 0 IFAFRN OC[C@H]1C[C@@H](n2cnc3c2ncnc3SCc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H]1O ZINC000049784458 563139687 /nfs/dbraw/zinc/13/96/87/563139687.db2.gz WHHRBYMKUCJKAW-NMFKLSHFSA-N 0 0 441.340 2.701 1 0 IFAFRN OC[C@@H]1CN(Cc2ccc(F)cc2)C[C@H](n2cnc3c2ncnc3NCc2ccco2)O1 ZINC000061902840 563147845 /nfs/dbraw/zinc/14/78/45/563147845.db2.gz WZJXIXDSHRBQEE-RBUKOAKNSA-N 0 0 438.463 2.562 3 0 IFAFRN COc1ccc(CNC(=O)[C@@]2(C)Cc3c(nccc3-c3ccc(C(N)=O)cc3)O2)cc1OC ZINC000061930300 563150605 /nfs/dbraw/zinc/15/06/05/563150605.db2.gz VMWYSLOOSCLXQA-RUZDIDTESA-N 0 0 447.491 2.875 3 0 IFAFRN COc1ccc(NC2=C(Cl)C(=O)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1 ZINC000064448579 563153394 /nfs/dbraw/zinc/15/33/94/563153394.db2.gz ZFXUCHRQSQYVTA-UHFFFAOYSA-N 0 0 438.871 2.929 1 0 IFAFRN CNC(=O)C(=O)[C@H](C)NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl ZINC000064559160 563155903 /nfs/dbraw/zinc/15/59/03/563155903.db2.gz IKTYGNJRDVXHJL-JTQLQIEISA-N 0 0 443.809 2.766 1 0 IFAFRN COc1ccc(Cn2cnc3c4nc(=O)n(Cc5cccc(OC)c5)c-4ncnc32)cc1 ZINC000066073894 563157299 /nfs/dbraw/zinc/15/72/99/563157299.db2.gz UUVOQKYWZSLHJL-UHFFFAOYSA-N 0 0 428.452 2.602 1 0 IFAFRN COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N3CCOCC3)c2Cl)[nH]n1 ZINC000066099925 563158197 /nfs/dbraw/zinc/15/81/97/563158197.db2.gz UXPJEUHRPHLFQP-JTQLQIEISA-N 0 0 449.878 2.544 1 0 IFAFRN COCCOc1cnc2ccc(Cn3nnc4ccn(-c5cc(C)ns5)c(=O)c43)cc2c1 ZINC000068152020 563161049 /nfs/dbraw/zinc/16/10/49/563161049.db2.gz YHLFNYJSVQHEJN-UHFFFAOYSA-N 0 0 448.508 2.969 1 0 IFAFRN OC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c2cccc3Cl)[C@H](O)[C@@H](O)[C@@H]1O ZINC000071295899 563161655 /nfs/dbraw/zinc/16/16/55/563161655.db2.gz XPBIIANBNARGIV-PFKOEMKTSA-N 0 0 443.927 2.735 1 0 IFAFRN O=C(NCc1cccc(F)c1)c1nc(N2CCCCS2(=O)=O)c2ccccc2c1O ZINC000073141197 563168983 /nfs/dbraw/zinc/16/89/83/563168983.db2.gz PQNCAUDNKBPRMY-UHFFFAOYSA-N 0 0 429.473 2.940 1 0 IFAFRN C[C@@H]1CN(S(=O)(=O)NCCCCCNc2nc(-c3ccccn3)cs2)C[C@@H](C)O1 ZINC000073140726 563168991 /nfs/dbraw/zinc/16/89/91/563168991.db2.gz NQYAYRLQJGLJPY-HZPDHXFCSA-N 0 0 439.607 2.731 1 0 IFAFRN O=C(NCc1ccccc1)[C@H]1CNCC(=O)N1c1ccc(COC(=O)c2ccccc2)cc1 ZINC000082150951 563173271 /nfs/dbraw/zinc/17/32/71/563173271.db2.gz VGFDQNBTXOZDTJ-HSZRJFAPSA-N 0 0 443.503 2.665 1 0 IFAFRN COc1ccc(C(=O)C2CCN([C@@H]3CN(C(=O)c4cccs4)CC[C@H]3O)CC2)cc1 ZINC000084689072 563176075 /nfs/dbraw/zinc/17/60/75/563176075.db2.gz PXTWBDBXLYIQNL-WOJBJXKFSA-N 0 0 428.554 2.927 1 0 IFAFRN CCNC(=O)c1cc2c(ncc(-c3cncc(C(N)=O)c3)c2-n2ccc(C(F)(F)F)n2)[nH]1 ZINC000084690409 563176436 /nfs/dbraw/zinc/17/64/36/563176436.db2.gz PPUPPIFFQORBOU-UHFFFAOYSA-N 0 0 443.389 2.678 1 0 IFAFRN CC(C)CC(=O)N(Cc1ccc(S(C)(=O)=O)cc1)c1cc(F)cc(-c2nn[nH]n2)c1 ZINC000084706957 563177015 /nfs/dbraw/zinc/17/70/15/563177015.db2.gz SILQXRSMAJOSCL-UHFFFAOYSA-N 0 0 431.493 2.989 1 0 IFAFRN COc1cc(COC(C)=O)c(-c2c3c(c(OC)cc2COC(C)=O)OCO3)c2c1OCO2 ZINC000084741667 563179185 /nfs/dbraw/zinc/17/91/85/563179185.db2.gz VBUROBUNEMAWFL-UHFFFAOYSA-N 0 0 446.408 2.954 1 0 IFAFRN O[C@@](Cn1cncn1)(CN1CCN(Cc2ccccc2Cl)CC1)c1ccc(F)cc1F ZINC000084804820 563179845 /nfs/dbraw/zinc/17/98/45/563179845.db2.gz OMTHNKRPXKPCLN-JOCHJYFZSA-N 0 0 447.917 2.915 1 0 IFAFRN Cc1nc(Nc2cnn([C@@H]3CCOC3)c2)cc(-c2c(Nc3cc[nH]n3)nc3cccnn32)n1 ZINC000095555262 563181294 /nfs/dbraw/zinc/18/12/94/563181294.db2.gz BODKINCAIVHOBM-OAHLLOKOSA-N 0 0 443.475 2.863 1 0 IFAFRN O=C(NCCN1CCOCC1)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2 ZINC000095555986 563181422 /nfs/dbraw/zinc/18/14/22/563181422.db2.gz ODDAZTKYEFUEQO-ZHZULCJRSA-N 0 0 427.501 2.973 1 0 IFAFRN O=S(=O)(NC1CCS(=O)(=O)CC1)c1ccc(-c2ccnc3[nH]c(C4CC4)cc32)cc1 ZINC000095556865 563181607 /nfs/dbraw/zinc/18/16/07/563181607.db2.gz RAJZSJJGBPCVAC-UHFFFAOYSA-N 0 0 445.566 2.963 1 0 IFAFRN COCC[C@H](Oc1ncnc2c1cnn2-c1ccccc1OC)C(=O)Nc1ccc(C)cn1 ZINC000095559422 563182002 /nfs/dbraw/zinc/18/20/02/563182002.db2.gz GFGJRYIVRRQONC-IBGZPJMESA-N 0 0 448.483 2.950 1 0 IFAFRN Cn1c2ccc(C(=O)[O-])cc2c2nc(N3CCC[C@@H]([NH3+])C3)n(Cc3ccccc3)c2c1=O ZINC000095559243 563182016 /nfs/dbraw/zinc/18/20/16/563182016.db2.gz WKMUNCXGZIVVJV-QGZVFWFLSA-N 0 0 431.496 2.562 1 0 IFAFRN CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=[S@@]2c1ccc(Br)cc1 ZINC000095564146 563183097 /nfs/dbraw/zinc/18/30/97/563183097.db2.gz FTHJFVFBNZYSBE-NRFANRHFSA-N 0 0 435.346 2.743 1 0 IFAFRN CC[C@H](c1nnnn1-c1ccc(OC)cc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 ZINC000095566491 563183574 /nfs/dbraw/zinc/18/35/74/563183574.db2.gz NTVFAWKMTKCBAH-OAQYLSRUSA-N 0 0 447.543 2.551 3 0 IFAFRN CC(C)(C)n1nnnc1[C@H](c1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 ZINC000095567880 563183839 /nfs/dbraw/zinc/18/38/39/563183839.db2.gz SSLMGAAYPQHRDQ-NRFANRHFSA-N 0 0 445.571 2.946 3 0 IFAFRN O=S(=O)(N[C@@H]1CCCN(Cc2ccc(OCCO)cc2)C1)c1cccc2cccnc21 ZINC000095568542 563183926 /nfs/dbraw/zinc/18/39/26/563183926.db2.gz ZWVACULNZPCZHE-HXUWFJFHSA-N 0 0 441.553 2.549 1 0 IFAFRN CC(C)Oc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(OC(C)C)O[C@H]2[C@@]1(C)F ZINC000095573213 563185079 /nfs/dbraw/zinc/18/50/79/563185079.db2.gz RPLIQXGXCXIYIQ-MMVPDAFWSA-N 0 0 445.388 2.770 1 0 IFAFRN COc1cc2c(cc1OC)[C@@H]1[C@@H](O)[C@@H]3CCC(=O)N3C[C@@H]1c1cc(OC)c(OC)cc1-2 ZINC000095573937 563185264 /nfs/dbraw/zinc/18/52/64/563185264.db2.gz KIQPXAFGDZHFOT-QFUWZBAQSA-N 0 0 425.481 2.934 1 0 IFAFRN O=C(c1cccc(CN2CCN(C(=O)n3nnc4ccccc43)CC2)c1)N1CCCCC1 ZINC000095576771 563185994 /nfs/dbraw/zinc/18/59/94/563185994.db2.gz XCIPQKNYTRLMII-UHFFFAOYSA-N 0 0 432.528 2.843 1 0 IFAFRN CC(C)N1C[C@@H](c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](CO)OC(=O)N43)cn2)OC1=O ZINC000095582268 563187869 /nfs/dbraw/zinc/18/78/69/563187869.db2.gz JRPZTMIRCLOWKY-IHPCNDPISA-N 0 0 425.441 2.729 1 0 IFAFRN O=C1N=C2SC([N+](=O)[O-])=CN2C2=NC(=S)N[C@H](c3ccccc3C(F)(F)F)[C@@H]12 ZINC000095584824 563188605 /nfs/dbraw/zinc/18/86/05/563188605.db2.gz VDQVWCNZXOPOSI-NXEZZACHSA-N 0 0 427.389 2.670 1 0 IFAFRN O=C1N=C2SC([N+](=O)[O-])=CN2C2=NC(=S)N[C@H](c3c(Cl)cccc3Cl)[C@@H]12 ZINC000095585613 563188948 /nfs/dbraw/zinc/18/89/48/563188948.db2.gz AMAAVTIAJSORPS-NXEZZACHSA-N 0 0 428.282 2.958 1 0 IFAFRN NC(=O)c1nc(C2CC2)nc2c1CN(C(=O)CCc1ccc(OC(F)(F)F)cc1)CC2 ZINC000095592731 563190554 /nfs/dbraw/zinc/19/05/54/563190554.db2.gz MKQSXFDTQJFJRI-UHFFFAOYSA-N 0 0 434.418 2.869 1 0 IFAFRN O=C(NCc1ccccc1)[C@H](c1ccc(F)cc1)N1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000095600168 563192587 /nfs/dbraw/zinc/19/25/87/563192587.db2.gz AFRJYKCOPXXLJI-YADHBBJMSA-N 0 0 425.504 2.506 3 0 IFAFRN CC(C)(C)OC(=O)C1CCN(c2ccc3c(c2)-n2c(nc4ncccc4c2=O)C3=O)CC1 ZINC000095605294 563193971 /nfs/dbraw/zinc/19/39/71/563193971.db2.gz DVGJWUJXSUBTLC-UHFFFAOYSA-N 0 0 432.480 2.883 1 0 IFAFRN O=C1N(c2ccc(OCC(F)(F)F)cc2)C[C@@H]2C[C@@](O)(COCC(F)(F)F)CN12 ZINC000096168562 563195313 /nfs/dbraw/zinc/19/53/13/563195313.db2.gz WASHSTOVADCPRC-WFASDCNBSA-N 0 0 428.329 2.952 1 0 IFAFRN Cc1nc(N)ncc1-c1ccc(C2(c3noc(-c4cnn(CC(C)(C)O)c4)n3)CCC2)cn1 ZINC000096175584 563196245 /nfs/dbraw/zinc/19/62/45/563196245.db2.gz YTRARBBJQRIUSL-UHFFFAOYSA-N 0 0 446.515 2.917 1 0 IFAFRN O[C@@](Cn1cncn1)(CN1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc(F)cc1F ZINC000096902335 563197494 /nfs/dbraw/zinc/19/74/94/563197494.db2.gz GDFXWNXJSIRPJH-JOCHJYFZSA-N 0 0 447.917 2.915 1 0 IFAFRN COc1cc(C(C)C)c(Cn2cnc3nc(N)nc(N)c32)cc1I ZINC000096924156 563198039 /nfs/dbraw/zinc/19/80/39/563198039.db2.gz AIOSARROJVJYTM-UHFFFAOYSA-N 0 0 438.273 2.776 1 0 IFAFRN CO[C@H]1O[C@H]2O[C@]3(CC[C@@]2(O)[C@@H]1O)[C@H](C)C[C@@H](OC(C)=O)[C@H]1C(C)(C)CCC[C@@]13C ZINC000096932721 563198866 /nfs/dbraw/zinc/19/88/66/563198866.db2.gz GSXSRLNHVCOZGT-XFUNCDTHSA-N 0 0 426.550 2.761 1 0 IFAFRN