smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(/C=C/c1ccc(O)c(O)c1)NCCCCCNC(=O)/C=C/c1ccc(O)c(O)c1 ZINC000028530565 563057579 /nfs/dbraw/zinc/05/75/79/563057579.db2.gz GRGISMWLVHLPGG-JMQWPVDRSA-N 0 0 426.469 2.638 1 10 IFCFRN C[C@@H](C(=O)N1CCOCC1)N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S ZINC000028714329 563063249 /nfs/dbraw/zinc/06/32/49/563063249.db2.gz NFLJIEYTKIMWIW-HKLRHMNMSA-N 0 0 441.372 2.898 1 10 IFCFRN Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)[O-])ccc1-c1ccc(N2CC[NH2+]CC2)cc1 ZINC000072122930 563163990 /nfs/dbraw/zinc/16/39/90/563163990.db2.gz PNFQLTFHCMCCHD-UHFFFAOYSA-N 0 0 432.524 2.978 1 10 IFCFRN COc1c(OC)c(OC)c2c(c1OC)C(=O)c1c(OC)c(OC)c(OC)c(OC)c1C2=O ZINC000029563442 563082501 /nfs/dbraw/zinc/08/25/01/563082501.db2.gz ARXMABBLYLZTCF-UHFFFAOYSA-N 0 0 448.424 2.531 1 10 IFCFRN O=C(NCCCN1CCOCC1)[C@@H]1Nc2ccc(OC(F)(F)F)cc2[C@@H]2C=CC[C@H]21 ZINC000059846717 563146799 /nfs/dbraw/zinc/14/67/99/563146799.db2.gz HXNNJBCZWCQEBJ-GPMSIDNRSA-N 0 0 425.451 2.878 3 10 IFCFRN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(O)c(Sc3ncnc4[nH]cnc43)c2)cc1 ZINC000096932734 563198893 /nfs/dbraw/zinc/19/88/93/563198893.db2.gz ZUZMMQCQKMOOPA-UHFFFAOYSA-N 0 0 444.454 2.919 1 10 IFCFRN NS(=O)(=O)c1ccc(Nc2c3ccccc3nc3c(C(=O)NCCO)cccc32)cc1 ZINC000005742193 562944617 /nfs/dbraw/zinc/94/46/17/562944617.db2.gz YOVNKCPYSFMDPL-UHFFFAOYSA-N 0 0 436.493 2.501 1 10 IFCFRN COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1[N-]S(=O)(=O)c1ccc(-n2cccn2)cc1 ZINC000029124610 563074184 /nfs/dbraw/zinc/07/41/84/563074184.db2.gz KXVOBFXEPYLPBS-CALCHBBNSA-N 0 0 441.557 2.868 1 10 IFCFRN CN(C)c1ccc(/C=C2\C[C@](CO)(COC(=O)c3ccc([N+](=O)[O-])cc3)OC2=O)cc1 ZINC000040392328 563099918 /nfs/dbraw/zinc/09/99/18/563099918.db2.gz FYPSFKVUNBXRFF-BVZCLVNKSA-N 0 0 426.425 2.579 1 10 IFCFRN O=C(Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1)c1cc(O)c(O)c(O)c1 ZINC000042989847 563116360 /nfs/dbraw/zinc/11/63/60/563116360.db2.gz VYZUGUMDCRPGDQ-UHFFFAOYSA-N 0 0 445.409 2.765 1 10 IFCFRN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(O)c(O)c(O)c3)cc2)cc1 ZINC000043012417 563116536 /nfs/dbraw/zinc/11/65/36/563116536.db2.gz YGXVKVIBKZJSOZ-UHFFFAOYSA-N 0 0 430.438 2.865 1 10 IFCFRN O=C(Nc1ccc(S(=O)(=O)NCc2ccc(F)cc2)cc1)c1cc(O)c(O)c(O)c1 ZINC000043072696 563118144 /nfs/dbraw/zinc/11/81/44/563118144.db2.gz YCTVAXHLBWQLLM-UHFFFAOYSA-N 0 0 432.429 2.673 1 10 IFCFRN CCCOCCn1c2cc(-c3ccc(OC)nc3)cnc2nc(NCc2cnccn2)c1=O ZINC000045260453 563127717 /nfs/dbraw/zinc/12/77/17/563127717.db2.gz QOCNJEYUBJPSAC-UHFFFAOYSA-N 0 0 447.499 2.691 1 10 IFCFRN COc1ccc(NC(=O)COc2ccc(C[C@H]3SC(=S)NC3=O)cc2OC)cc1 ZINC000049048463 563136790 /nfs/dbraw/zinc/13/67/90/563136790.db2.gz KYGZCJFHRFLYRH-QGZVFWFLSA-N 0 0 432.523 2.780 1 10 IFCFRN COC(=O)c1ccc2c3c(n(CCCN4CCOCC4)c(=O)c2c1)-c1ccccc1C3=O ZINC000095583849 563188444 /nfs/dbraw/zinc/18/84/44/563188444.db2.gz QHXGLDVICRZNBA-UHFFFAOYSA-N 0 0 432.476 2.722 1 10 IFCFRN COc1ccc2c(c1)-c1c(c3ccc([N+](=O)[O-])cc3c(=O)n1CCCN1CCOCC1)C2=O ZINC000095594171 563190980 /nfs/dbraw/zinc/19/09/80/563190980.db2.gz IUKDGEDYLBGBJQ-UHFFFAOYSA-N 0 0 449.463 2.852 1 10 IFCFRN CN(C)c1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000026364093 563031086 /nfs/dbraw/zinc/03/10/86/563031086.db2.gz ONKSJAPCWBFMMV-FQEVSTJZSA-N 0 0 437.548 2.635 3 10 IFCFRN CCOC(=O)COc1ccc(S(=O)(=O)c2ccc([O-])c(C[NH3+])c2)c(Cl)c1Cl ZINC000028020916 563050026 /nfs/dbraw/zinc/05/00/26/563050026.db2.gz ALANKILOFFKDDJ-UHFFFAOYSA-N 0 0 434.297 2.932 1 10 IFCFRN Nc1ccc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(O)c(O)c2)cc1 ZINC000028825693 563066306 /nfs/dbraw/zinc/06/63/06/563066306.db2.gz FQFNEQAVIIFAEY-TZIWHRDSSA-N 0 0 425.393 2.699 1 10 IFCFRN CN(C)c1ccc(CN2CCc3nc(N4CCN(c5ccccn5)CC4)ncc3C2)cc1 ZINC000034870519 563088403 /nfs/dbraw/zinc/08/84/03/563088403.db2.gz RIRFYKAYGKQCSK-UHFFFAOYSA-N 0 0 429.572 2.823 1 10 IFCFRN COc1ccc(NC(=O)COc2ccc(C[C@@H]3SC(=S)NC3=O)cc2OC)cc1 ZINC000049048467 563136766 /nfs/dbraw/zinc/13/67/66/563136766.db2.gz KYGZCJFHRFLYRH-KRWDZBQOSA-N 0 0 432.523 2.780 1 10 IFCFRN COc1cccc([C@@H]2SCC(=O)N2NC(=O)CSc2nc3ccccc3[nH]2)c1O ZINC000049053409 563137062 /nfs/dbraw/zinc/13/70/62/563137062.db2.gz RBMVQHNFJMMCKP-SFHVURJKSA-N 0 0 430.511 2.675 1 10 IFCFRN COc1cccc([C@H]2SCC(=O)N2NC(=O)CSc2nc3ccccc3[nH]2)c1O ZINC000049053405 563137063 /nfs/dbraw/zinc/13/70/63/563137063.db2.gz RBMVQHNFJMMCKP-GOSISDBHSA-N 0 0 430.511 2.675 1 10 IFCFRN CC(=O)O[C@@H](COC(=O)/C=C/c1ccc(O)cc1)COC(=O)/C=C/c1ccc(O)c(O)c1 ZINC000049784523 563139704 /nfs/dbraw/zinc/13/97/04/563139704.db2.gz GLVFLAONFKWEJN-AKJPVRNSSA-N 0 0 442.420 2.548 1 10 IFCFRN O=C(NCCCN1CCOCC1)[C@@H]1Nc2ccc(OC(F)(F)F)cc2[C@@H]2C=CC[C@@H]21 ZINC000059846714 563146803 /nfs/dbraw/zinc/14/68/03/563146803.db2.gz HXNNJBCZWCQEBJ-JTDSTZFVSA-N 0 0 425.451 2.878 3 10 IFCFRN Nc1ccc(NC(=O)C[C@H]2CCc3cc(Br)cc4[nH]c(=O)c(=O)n2c34)cc1 ZINC000029326342 563078008 /nfs/dbraw/zinc/07/80/08/563078008.db2.gz RLNCVHPIPJYFSQ-CQSZACIVSA-N 0 0 429.274 2.551 1 10 IFCFRN CCCOCCn1c2cc(-c3ccc(OC)nc3)ncc2nc(NC[C@@H]2CCCO2)c1=O ZINC000043151016 563119067 /nfs/dbraw/zinc/11/90/67/563119067.db2.gz WQNRPUZSDCBDJG-KRWDZBQOSA-N 0 0 439.516 2.880 1 10 IFCFRN Nc1ccc(NC(=O)C[C@@H]2CCc3cc(Br)cc4[nH]c(=O)c(=O)n2c34)cc1 ZINC000029326338 563078022 /nfs/dbraw/zinc/07/80/22/563078022.db2.gz RLNCVHPIPJYFSQ-AWEZNQCLSA-N 0 0 429.274 2.551 1 10 IFCFRN CC[C@@H](c1nnnn1-c1ccc2c(c1)OCCO2)N1CCN(c2ccc(OC)cc2)CC1 ZINC000095567873 563183810 /nfs/dbraw/zinc/18/38/10/563183810.db2.gz VUVKLEXVNPPSHO-FQEVSTJZSA-N 0 0 436.516 2.715 3 10 IFCFRN COc1cc2c3c(n(CCCn4ccnc4)c(=O)c2cc1O)-c1cc2c(cc1C3=O)OCO2 ZINC000095575725 563185833 /nfs/dbraw/zinc/18/58/33/563185833.db2.gz RFRQXMPMSQOGQU-UHFFFAOYSA-N 0 0 445.431 2.943 1 10 IFCFRN O=C1c2ccccc2C(=O)c2c(NCCSCCO)ccc(NCCSCCO)c21 ZINC000005385615 562943939 /nfs/dbraw/zinc/94/39/39/562943939.db2.gz AMSSDFXLTLVWDA-UHFFFAOYSA-N 0 0 446.594 2.737 1 10 IFCFRN CN(C)c1ccc(CNC(=O)c2ccc(CNc3c(=O)c(=O)c3N3CCCCC3)cc2)cc1 ZINC000008912324 562965994 /nfs/dbraw/zinc/96/59/94/562965994.db2.gz IKBGLPRWBFDKIP-UHFFFAOYSA-N 0 0 446.551 2.881 3 10 IFCFRN O=C(NCCCN1CCOCC1)[C@@H]1Nc2ccc(OC(F)(F)F)cc2[C@H]2C=CC[C@@H]21 ZINC000015952417 563020406 /nfs/dbraw/zinc/02/04/06/563020406.db2.gz HXNNJBCZWCQEBJ-TXPKVOOTSA-N 0 0 425.451 2.878 3 10 IFCFRN CCCOCCn1c2cc(-c3ccc(OC)nc3)ncc2nc(NC[C@H]2CCCO2)c1=O ZINC000045314884 563129792 /nfs/dbraw/zinc/12/97/92/563129792.db2.gz WQNRPUZSDCBDJG-QGZVFWFLSA-N 0 0 439.516 2.880 1 10 IFCFRN COc1ccc(N2CCN(C3=C(Cl)C(=O)N(c4cccc(OC)c4)C3=O)CC2)cc1 ZINC000064596972 563156598 /nfs/dbraw/zinc/15/65/98/563156598.db2.gz AARFYULSFOAWTK-UHFFFAOYSA-N 0 0 427.888 2.850 1 10 IFCFRN COc1cc(CCC(=O)C[C@H](O)CCc2cc(O)c(O)c(OCCCCO)c2)ccc1O ZINC000085625582 291345464 /nfs/dbraw/zinc/34/54/64/291345464.db2.gz NXJFZPXRASCOES-LJQANCHMSA-N 0 0 448.512 2.849 1 10 biogenic,in-vitro IFCFRN COc1ccc(N2CCN(C(=O)CCCC3=NS(=O)(=O)c4ccccc4N3)CC2)cc1 ZINC000004056885 562941319 /nfs/dbraw/zinc/94/13/19/562941319.db2.gz MIZHIDOGSVLAAH-UHFFFAOYSA-N 0 0 442.541 2.727 3 10 IFCFRN CN(C)c1ccc(/C=C2\C[C@@](CO)(COC(=O)c3ccc([N+](=O)[O-])cc3)OC2=O)cc1 ZINC000040392325 563099922 /nfs/dbraw/zinc/09/99/22/563099922.db2.gz FYPSFKVUNBXRFF-JRVGGCGHSA-N 0 0 426.425 2.579 1 10 IFCFRN CC(C)NC(=O)N1CCCN(c2ccc(CNC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1 ZINC000040565188 563104764 /nfs/dbraw/zinc/10/47/64/563104764.db2.gz GKOHUTDMBTZDHE-UHFFFAOYSA-N 0 0 429.477 2.748 1 10 IFCFRN O=C(NN1C(=O)/C(=C\[C@@H]2C(=O)Nc3ccccc32)SC1=S)c1cccc([N+](=O)[O-])c1 ZINC000049111332 563138241 /nfs/dbraw/zinc/13/82/41/563138241.db2.gz LUVLOPAQSZGUFA-NCPSJORJSA-N 0 0 440.462 2.720 1 10 IFCFRN CN(C)c1ccc(CNC(=O)[C@]2(C)Cc3c(nccc3-c3cccc(C(N)=O)c3)O2)cc1 ZINC000061929332 563150437 /nfs/dbraw/zinc/15/04/37/563150437.db2.gz DCSSVQXRXURRPN-VWLOTQADSA-N 0 0 430.508 2.924 3 10 IFCFRN COc1ccc(N2CCN(C3=C(Cl)C(=O)N(c4ccnc(Cl)c4)C3=O)CC2)cc1 ZINC000064712218 563156707 /nfs/dbraw/zinc/15/67/07/563156707.db2.gz GPWAJMQYJFEJHU-UHFFFAOYSA-N 0 0 433.295 2.889 1 10 IFCFRN COc1ccc(N2CCOCC2)cc1N1CCN(Cc2ccc(F)cc2Cl)C(=O)C1=O ZINC000095565359 563183238 /nfs/dbraw/zinc/18/32/38/563183238.db2.gz CYRPQEAYVKUZFO-UHFFFAOYSA-N 0 0 447.894 2.700 1 10 IFCFRN COc1cc2c(cc1O)c1c(n(CCCn3ccnc3)c2=O)-c2cc3c(cc2C1=O)OCO3 ZINC000095573973 563185217 /nfs/dbraw/zinc/18/52/17/563185217.db2.gz KNBSZXMDORKFHN-UHFFFAOYSA-N 0 0 445.431 2.943 1 10 IFCFRN CC(=O)OC[C@H]1[C@@H](COC(C)=O)[C@H](c2ccc(O)c(O)c2)O[C@@H]1c1ccc(O)c(O)c1 ZINC000095909802 291340710 /nfs/dbraw/zinc/34/07/10/291340710.db2.gz CLHSJKAIBATYFJ-WGKKAQPQSA-N 0 0 432.425 2.680 1 10 biogenic,in-vitro IFCFRN CNCNc1cc(CC/C(C)=C/C[C@@]23O[C@]2(C(=O)OC)C(=O)c2ccccc2C3=O)ccn1 ZINC000085592719 291344017 /nfs/dbraw/zinc/34/40/17/291344017.db2.gz UFMYCMKMLHCDRK-LRZGTAGESA-N 0 0 449.507 2.699 1 10 biogenic,in-vitro IFCFRN COc1ccc(N2CCN(C3=C(Cl)C(=O)N(c4ccc(Cl)nc4)C3=O)CC2)cc1 ZINC000064728768 563156780 /nfs/dbraw/zinc/15/67/80/563156780.db2.gz KNJAZWBSHBRZEI-UHFFFAOYSA-N 0 0 433.295 2.889 1 10 IFCFRN COc1ccc(-c2c3c(nc4[nH]c(=O)[nH]c(=O)c42)-c2ccccc2C3=O)c(OC)c1OC ZINC000071329829 563162392 /nfs/dbraw/zinc/16/23/92/563162392.db2.gz UFKDFFJHVIUZAG-UHFFFAOYSA-N 0 0 431.404 2.928 1 10 IFCFRN O=C(CN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)c1ccc(O)c(O)c1 ZINC000036227706 563092199 /nfs/dbraw/zinc/09/21/99/563092199.db2.gz XUTBTACLXHTKRT-UHFFFAOYSA-N 0 0 445.324 2.594 3 10 IFCFRN CCCOCCn1c2cc(-c3ccc(OC)nc3)ncc2nc(NCCOCC)c1=O ZINC000045245001 563126301 /nfs/dbraw/zinc/12/63/01/563126301.db2.gz QCMMNJFPGDDWAP-UHFFFAOYSA-N 0 0 427.505 2.737 1 10 IFCFRN CCCOCCn1c2cc(-c3ccc(OC)nc3)cnc2nc(NCCOCC)c1=O ZINC000045314898 563129769 /nfs/dbraw/zinc/12/97/69/563129769.db2.gz ZJXUPMOMUGREPT-UHFFFAOYSA-N 0 0 427.505 2.737 1 10 IFCFRN N[C@@H](Cc1c[nH]cn1)C(=O)CCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 ZINC000064447936 563153307 /nfs/dbraw/zinc/15/33/07/563153307.db2.gz LOMBCTOGZLZSKL-FQEVSTJZSA-N 0 0 426.476 2.855 1 10 IFCFRN N[C@H](Cc1c[nH]cn1)C(=O)CCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 ZINC000064447933 563153312 /nfs/dbraw/zinc/15/33/12/563153312.db2.gz LOMBCTOGZLZSKL-HXUWFJFHSA-N 0 0 426.476 2.855 1 10 IFCFRN CC[C@H](c1nnnn1-c1ccc2c(c1)OCCO2)N1CCN(c2ccc(OC)cc2)CC1 ZINC000095567874 563183852 /nfs/dbraw/zinc/18/38/52/563183852.db2.gz VUVKLEXVNPPSHO-HXUWFJFHSA-N 0 0 436.516 2.715 3 10 IFCFRN COc1ccc(Cn2cnc3c4nc(=O)n(Cc5ccc(N(C)C)cc5)c-4ncnc32)cc1 ZINC000095582994 563188149 /nfs/dbraw/zinc/18/81/49/563188149.db2.gz QRQFEPAATVHOHX-UHFFFAOYSA-N 0 0 441.495 2.659 1 10 IFCFRN CCOC(=O)CN(CCN(CC(=O)OCC)Cc1ccccc1O)Cc1ccccc1O ZINC000028233494 563051887 /nfs/dbraw/zinc/05/18/87/563051887.db2.gz AFXRWJHARZRDJX-UHFFFAOYSA-N 0 0 444.528 2.528 1 10 IFCFRN CN1CCN(C)C1c1ccc(N2CCN(c3ccc(C4N(C)CCN4C)cc3)CC2)cc1 ZINC000029345075 563078638 /nfs/dbraw/zinc/07/86/38/563078638.db2.gz IDRQWHHJOQTROJ-UHFFFAOYSA-N 0 0 434.632 2.765 1 10 IFCFRN O=C(/C=C/c1ccc(Cl)cc1)N1CCN(CCCNC(=O)c2ccc(O)c(O)c2)CC1 ZINC000058591113 563145513 /nfs/dbraw/zinc/14/55/13/563145513.db2.gz VUQZTRRWGYRXSQ-RUDMXATFSA-N 0 0 443.931 2.729 1 10 IFCFRN O=C1c2cccc(O)c2C(=O)c2c(OCCN(CCO)Cc3ccccc3)ccc(O)c21 ZINC000013602177 562996893 /nfs/dbraw/zinc/99/68/93/562996893.db2.gz QOOGCUNFIKRTJR-UHFFFAOYSA-N 0 0 433.460 2.747 1 10 IFCFRN NS(=O)(=O)c1ccc(NC=C2C(=O)N(c3ccccc3)N(c3ccccc3)C2=O)cc1 ZINC000017064564 563021319 /nfs/dbraw/zinc/02/13/19/563021319.db2.gz UUKHYAAKMGREPA-UHFFFAOYSA-N 0 0 434.477 2.625 1 10 IFCFRN O=C(CN1C(=O)C(=Cc2ccc(-c3ccc(Cl)cc3)o2)SC1=S)Nc1nn[nH]n1 ZINC000040864771 563108635 /nfs/dbraw/zinc/10/86/35/563108635.db2.gz GOVBGQIBBJZMFO-QPEQYQDCSA-N 0 0 446.901 2.953 1 10 IFCFRN CC(=O)O[C@H](COC(=O)/C=C/c1ccc(O)cc1)COC(=O)/C=C/c1ccc(O)c(O)c1 ZINC000049784524 563139688 /nfs/dbraw/zinc/13/96/88/563139688.db2.gz GLVFLAONFKWEJN-ROFDTJRBSA-N 0 0 442.420 2.548 1 10 IFCFRN S=C(NCCc1ccccc1)N1Cc2cnnn2-c2ccc(N3CCOCC3)cc2C1 ZINC000072138631 563164335 /nfs/dbraw/zinc/16/43/35/563164335.db2.gz YVRKFZCTIWDDNZ-UHFFFAOYSA-N 0 0 434.569 2.537 3 10 IFCFRN CCOC(=O)N1CCN(CCCOc2cc(O)c3c(c2)C(=O)c2ccccc2C3=O)CC1 ZINC000072181019 563167015 /nfs/dbraw/zinc/16/70/15/563167015.db2.gz OBSOQAKZHOUCLK-UHFFFAOYSA-N 0 0 438.480 2.711 1 10 IFCFRN [NH3+]CCCn1c2c(c3ccc(NC(=O)CCCC(=O)[O-])cc3c1=O)C(=O)c1ccccc1-2 ZINC000095584725 563188641 /nfs/dbraw/zinc/18/86/41/563188641.db2.gz OMEMXMSANXHZLV-UHFFFAOYSA-N 0 0 433.464 2.755 1 10 IFCFRN CN(C)c1ccc([C@H](c2nnnn2C(C)(C)C)N2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000026364089 563031110 /nfs/dbraw/zinc/03/11/10/563031110.db2.gz ONKSJAPCWBFMMV-HXUWFJFHSA-N 0 0 437.548 2.635 3 10 IFCFRN COc1ccc(N2CCN(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)CC2)cc1 ZINC000027984604 563048767 /nfs/dbraw/zinc/04/87/67/563048767.db2.gz RTVPKUKFQHKIRB-FQEVSTJZSA-N 0 0 442.491 2.622 1 10 IFCFRN O=C(/C=C/c1ccc(O)c(O)c1)OCCn1cc(COC(=O)/C=C/c2ccccc2)nn1 ZINC000040865931 563108705 /nfs/dbraw/zinc/10/87/05/563108705.db2.gz KETMVSVVUMRVOJ-AMMQDNIMSA-N 0 0 435.436 2.703 1 10 IFCFRN CCCOCCn1c2cc(-c3ccc(OC)nc3)ncc2nc(NCc2cnccn2)c1=O ZINC000045245642 563126584 /nfs/dbraw/zinc/12/65/84/563126584.db2.gz HCCNBKFJYUWLEX-UHFFFAOYSA-N 0 0 447.499 2.691 1 10 in-vitro IFCFRN O=C(NCCCN1CCOCC1)[C@@H]1Nc2ccc(OC(F)(F)F)cc2[C@H]2C=CC[C@H]21 ZINC000015952415 563020422 /nfs/dbraw/zinc/02/04/22/563020422.db2.gz HXNNJBCZWCQEBJ-FRQCXROJSA-N 0 0 425.451 2.878 3 10 IFCFRN CCN(CC)c1nc2ccccc2c(NCCNC(=O)c2cc(O)c(O)c(OC)c2)n1 ZINC000040631659 563105636 /nfs/dbraw/zinc/10/56/36/563105636.db2.gz VGWOUOKOAXQVQV-UHFFFAOYSA-N 0 0 425.489 2.738 1 10 IFCFRN O=C(/C=C/c1ccccc1)OCCn1cc(COC(=O)/C=C/c2ccc(O)c(O)c2)nn1 ZINC000040865933 563108712 /nfs/dbraw/zinc/10/87/12/563108712.db2.gz ANAQNPMWXNHDKD-AMMQDNIMSA-N 0 0 435.436 2.703 1 10 IFCFRN COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1[N-]S(=O)(=O)c1ccc2c(c1)OCCN2C ZINC000034636923 563086710 /nfs/dbraw/zinc/08/67/10/563086710.db2.gz ZRUNANSKDLPRLV-IYBDPMFKSA-N 0 0 446.573 2.511 1 10 IFCFRN Cc1ccc(S(=O)(=O)n2cc(C=C3C(=O)N(C)C(=O)N(C)C3=O)c3ccccc32)cc1 ZINC000040394912 563100610 /nfs/dbraw/zinc/10/06/10/563100610.db2.gz OKDQQPUPIWSHAJ-UHFFFAOYSA-N 0 0 437.477 2.621 1 10 IFCFRN O=C(/C=C/c1ccccc1Cl)N1CCN(CCCNC(=O)c2ccc(O)c(O)c2)CC1 ZINC000058591382 563145543 /nfs/dbraw/zinc/14/55/43/563145543.db2.gz SXHQOGHVICOPJM-VQHVLOKHSA-N 0 0 443.931 2.729 1 10 IFCFRN COc1ccc(N2CCN(c3cc(C(=O)NC4CCCCC4)ncn3)CC2)cc1OC ZINC000061906243 563148562 /nfs/dbraw/zinc/14/85/62/563148562.db2.gz FKRRAJJNXBAQIA-UHFFFAOYSA-N 0 0 425.533 2.883 3 10 IFCFRN CN(C)c1ccc(CNC(=O)[C@@]2(C)Cc3c(nccc3-c3cccc(C(N)=O)c3)O2)cc1 ZINC000061929329 563150422 /nfs/dbraw/zinc/15/04/22/563150422.db2.gz DCSSVQXRXURRPN-RUZDIDTESA-N 0 0 430.508 2.924 3 10 IFCFRN O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2ccccc2O)CC1 ZINC000095582675 563187958 /nfs/dbraw/zinc/18/79/58/563187958.db2.gz GYFBJHJJDNSIBH-UHFFFAOYSA-N 0 0 425.573 2.759 1 10 IFCFRN CN(C)c1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NCc3cc(F)ccc3F)O[C@@H](CO)[C@@H]1O2 ZINC000095901431 563194969 /nfs/dbraw/zinc/19/49/69/563194969.db2.gz PXUWSZVSXCWDJI-DJTDUFQSSA-N 0 0 432.467 2.732 1 10 IFCFRN CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)NC3CCCC3)cc1C2=O ZINC000098082428 563200590 /nfs/dbraw/zinc/20/05/90/563200590.db2.gz UMZHLCLQBHPPIC-UHFFFAOYSA-N 0 0 435.432 2.985 1 10 IFCFRN