smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4cc(OC)ccc4OC)c(=O)n32)cc1 ZINC000000635391 551506043 /nfs/dbraw/zinc/50/60/43/551506043.db2.gz FNQLYXVGOKZZLS-YMSBRDKKSA-N 0 3 508.596 3.213 50 0 KGAAHN Cc1ccc(N2CCN(C[C@@H](O)COc3ccc(OC[C@@H](O)CN4CCN(c5ccc(C)cc5)CC4)cc3)CC2)cc1 ZINC000000644501 551507375 /nfs/dbraw/zinc/50/73/75/551507375.db2.gz AANXFQCMBCZAOL-MEKGRNQZSA-N 0 3 574.766 3.427 50 0 KGAAHN Cc1ccc(N2CCN(C[C@@H](O)COc3ccc(OC[C@H](O)CN4CCN(c5ccc(C)cc5)CC4)cc3)CC2)cc1 ZINC000000644502 551507390 /nfs/dbraw/zinc/50/73/90/551507390.db2.gz AANXFQCMBCZAOL-ROJLCIKYSA-N 0 3 574.766 3.427 50 0 KGAAHN Cc1ccc(N2CCN(C[C@H](O)COc3ccc(OC[C@@H](O)CN4CCN(c5ccc(C)cc5)CC4)cc3)CC2)cc1 ZINC000000644503 551507352 /nfs/dbraw/zinc/50/73/52/551507352.db2.gz AANXFQCMBCZAOL-ACHIHNKUSA-N 0 3 574.766 3.427 50 0 KGAAHN Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)CSc1nc2c(c(=O)n(Cc3ccccc3Cl)c(=O)n2C)n1C ZINC000000719736 551536339 /nfs/dbraw/zinc/53/63/39/551536339.db2.gz QKSWXWAZXICSEC-NFBKMPQASA-N 0 3 579.126 3.370 50 0 KGAAHN Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl ZINC000000720391 551537221 /nfs/dbraw/zinc/53/72/21/551537221.db2.gz LAFHARLSRDFFQT-REWPJTCUSA-N 0 3 579.126 3.370 50 0 KGAAHN O=C(NCCCN1CCc2ccccc2C1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc21 ZINC000002923602 552222093 /nfs/dbraw/zinc/22/20/93/552222093.db2.gz RHYMMPFOGSERNB-UHFFFAOYSA-N 0 3 522.671 3.271 50 0 KGAAHN O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)c(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1 ZINC000002959334 552233122 /nfs/dbraw/zinc/23/31/22/552233122.db2.gz GOKNIICAPINIAX-FGZHOGPDSA-N 0 3 519.092 3.415 50 0 KGAAHN O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)c(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1 ZINC000002959336 552233117 /nfs/dbraw/zinc/23/31/17/552233117.db2.gz GOKNIICAPINIAX-YADHBBJMSA-N 0 3 519.092 3.415 50 0 KGAAHN O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3cccs3)C(=O)N21)NCc1ccco1 ZINC000002967711 552238189 /nfs/dbraw/zinc/23/81/89/552238189.db2.gz HGMFZFQUCFWDTF-IBGZPJMESA-N 0 3 507.597 3.056 50 0 KGAAHN O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3cccs3)C(=O)N21)NCc1ccco1 ZINC000002967712 552238254 /nfs/dbraw/zinc/23/82/54/552238254.db2.gz HGMFZFQUCFWDTF-LJQANCHMSA-N 0 3 507.597 3.056 50 0 KGAAHN COc1cccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccco4)C(=O)N32)c1 ZINC000002967860 552238480 /nfs/dbraw/zinc/23/84/80/552238480.db2.gz QDQUAUJPABUNDS-NRFANRHFSA-N 0 3 517.567 3.325 50 0 KGAAHN COc1cccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccco4)C(=O)N32)c1 ZINC000002967861 552238455 /nfs/dbraw/zinc/23/84/55/552238455.db2.gz QDQUAUJPABUNDS-OAQYLSRUSA-N 0 3 517.567 3.325 50 0 KGAAHN COc1ccccc1NC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccco3)C(=O)N21 ZINC000002967867 552238722 /nfs/dbraw/zinc/23/87/22/552238722.db2.gz RURFDXFRXCQVQH-FQEVSTJZSA-N 0 3 517.567 3.325 50 0 KGAAHN COc1ccccc1NC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccco3)C(=O)N21 ZINC000002967869 552238728 /nfs/dbraw/zinc/23/87/28/552238728.db2.gz RURFDXFRXCQVQH-HXUWFJFHSA-N 0 3 517.567 3.325 50 0 KGAAHN COc1ccc(OC)c(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccco4)C(=O)N32)c1 ZINC000002967878 552238735 /nfs/dbraw/zinc/23/87/35/552238735.db2.gz CQJDJVRDSHIAOE-NRFANRHFSA-N 0 3 547.593 3.334 50 0 KGAAHN COc1ccc(OC)c(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccco4)C(=O)N32)c1 ZINC000002967880 552238638 /nfs/dbraw/zinc/23/86/38/552238638.db2.gz CQJDJVRDSHIAOE-OAQYLSRUSA-N 0 3 547.593 3.334 50 0 KGAAHN COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccco4)C(=O)N32)cc1 ZINC000002967893 552238682 /nfs/dbraw/zinc/23/86/82/552238682.db2.gz HFLUVESPGJEHCM-NRFANRHFSA-N 0 3 517.567 3.325 50 0 KGAAHN COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccco4)C(=O)N32)cc1 ZINC000002967895 552238659 /nfs/dbraw/zinc/23/86/59/552238659.db2.gz HFLUVESPGJEHCM-OAQYLSRUSA-N 0 3 517.567 3.325 50 0 KGAAHN O=C(CC1N=C2c3ccccc3N=C(SCC(=O)Nc3ccc(F)cc3)N2C1=O)NCc1ccco1 ZINC000002967897 552238789 /nfs/dbraw/zinc/23/87/89/552238789.db2.gz YOWMERDYQUAMKO-FQEVSTJZSA-N 0 3 505.531 3.456 50 0 KGAAHN O=C(CC1N=C2c3ccccc3N=C(SCC(=O)Nc3ccc(F)cc3)N2C1=O)NCc1ccco1 ZINC000002967898 552238676 /nfs/dbraw/zinc/23/86/76/552238676.db2.gz YOWMERDYQUAMKO-HXUWFJFHSA-N 0 3 505.531 3.456 50 0 KGAAHN O=C(CC1N=C2c3ccccc3N=C(SCc3cc(=O)n4ccccc4n3)N2C1=O)NC1CCCCC1 ZINC000002967986 552239016 /nfs/dbraw/zinc/23/90/16/552239016.db2.gz XVYFPMQDANRMPE-NRFANRHFSA-N 0 3 514.611 3.425 50 0 KGAAHN O=C(CC1N=C2c3ccccc3N=C(SCc3cc(=O)n4ccccc4n3)N2C1=O)NC1CCCCC1 ZINC000002967987 552239087 /nfs/dbraw/zinc/23/90/87/552239087.db2.gz XVYFPMQDANRMPE-OAQYLSRUSA-N 0 3 514.611 3.425 50 0 KGAAHN O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccccc3)C(=O)N21)NCc1ccccc1 ZINC000002968111 552239338 /nfs/dbraw/zinc/23/93/38/552239338.db2.gz FWZBNJVAXMTZQT-QHCPKHFHSA-N 0 3 511.607 3.401 50 0 KGAAHN O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccccc3)C(=O)N21)NCc1ccccc1 ZINC000002968114 552239332 /nfs/dbraw/zinc/23/93/32/552239332.db2.gz FWZBNJVAXMTZQT-HSZRJFAPSA-N 0 3 511.607 3.401 50 0 KGAAHN O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccccc3)C(=O)N21)NCCc1ccccc1 ZINC000002968142 552239227 /nfs/dbraw/zinc/23/92/27/552239227.db2.gz WOSCPRYSFGJXIQ-DEOSSOPVSA-N 0 3 525.634 3.444 50 0 KGAAHN O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccccc3)C(=O)N21)NCCc1ccccc1 ZINC000002968145 552239262 /nfs/dbraw/zinc/23/92/62/552239262.db2.gz WOSCPRYSFGJXIQ-XMMPIXPASA-N 0 3 525.634 3.444 50 0 KGAAHN O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc(F)cc3)C(=O)N21)NCc1ccco1 ZINC000002968279 552239805 /nfs/dbraw/zinc/23/98/05/552239805.db2.gz LTGRRHCFFBAJAN-NRFANRHFSA-N 0 3 519.558 3.133 50 0 KGAAHN O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc(F)cc3)C(=O)N21)NCc1ccco1 ZINC000002968280 552239815 /nfs/dbraw/zinc/23/98/15/552239815.db2.gz LTGRRHCFFBAJAN-OAQYLSRUSA-N 0 3 519.558 3.133 50 0 KGAAHN O=C(CC1N=C2c3ccccc3N=C(SCc3cc(=O)n4ccccc4n3)N2C1=O)NCc1ccc(F)cc1 ZINC000002968299 552239872 /nfs/dbraw/zinc/23/98/72/552239872.db2.gz KDFMQUCWNUUCHU-QFIPXVFZSA-N 0 3 540.580 3.432 50 0 KGAAHN O=C(CC1N=C2c3ccccc3N=C(SCc3cc(=O)n4ccccc4n3)N2C1=O)NCc1ccc(F)cc1 ZINC000002968302 552239824 /nfs/dbraw/zinc/23/98/24/552239824.db2.gz KDFMQUCWNUUCHU-JOCHJYFZSA-N 0 3 540.580 3.432 50 0 KGAAHN COc1ccc(CNC(=O)CC2N=C3c4ccccc4N=C(SCC(=O)NCc4ccco4)N3C2=O)cc1 ZINC000002968397 552240372 /nfs/dbraw/zinc/24/03/72/552240372.db2.gz NIGTXCYPIWTWJN-QFIPXVFZSA-N 0 3 531.594 3.003 50 0 KGAAHN COc1ccc(CNC(=O)CC2N=C3c4ccccc4N=C(SCC(=O)NCc4ccco4)N3C2=O)cc1 ZINC000002968400 552240445 /nfs/dbraw/zinc/24/04/45/552240445.db2.gz NIGTXCYPIWTWJN-JOCHJYFZSA-N 0 3 531.594 3.003 50 0 KGAAHN COc1ccc(CNC(=O)CC2N=C3c4ccccc4N=C(SCc4cc(=O)n5ccccc5n4)N3C2=O)cc1 ZINC000002968422 552240465 /nfs/dbraw/zinc/24/04/65/552240465.db2.gz SPSQNUBLCUOKIU-QHCPKHFHSA-N 0 3 552.616 3.302 50 0 KGAAHN COc1ccc(CNC(=O)CC2N=C3c4ccccc4N=C(SCc4cc(=O)n5ccccc5n4)N3C2=O)cc1 ZINC000002968423 552240353 /nfs/dbraw/zinc/24/03/53/552240353.db2.gz SPSQNUBLCUOKIU-HSZRJFAPSA-N 0 3 552.616 3.302 50 0 KGAAHN COc1ccccc1CNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)NCc3ccco3)N2C1=O ZINC000002968489 552240909 /nfs/dbraw/zinc/24/09/09/552240909.db2.gz HPDXZIIWHCZAAR-NRFANRHFSA-N 0 3 531.594 3.003 50 0 KGAAHN COc1ccccc1CNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)NCc3ccco3)N2C1=O ZINC000002968490 552240765 /nfs/dbraw/zinc/24/07/65/552240765.db2.gz HPDXZIIWHCZAAR-OAQYLSRUSA-N 0 3 531.594 3.003 50 0 KGAAHN COc1ccccc1CNC(=O)CC1N=C2c3ccccc3N=C(SCc3cc(=O)n4ccccc4n3)N2C1=O ZINC000002968511 552241070 /nfs/dbraw/zinc/24/10/70/552241070.db2.gz VLPPQRJDMMLCRB-QFIPXVFZSA-N 0 3 552.616 3.302 50 0 KGAAHN COc1ccccc1CNC(=O)CC1N=C2c3ccccc3N=C(SCc3cc(=O)n4ccccc4n3)N2C1=O ZINC000002968513 552241124 /nfs/dbraw/zinc/24/11/24/552241124.db2.gz VLPPQRJDMMLCRB-JOCHJYFZSA-N 0 3 552.616 3.302 50 0 KGAAHN CC[C@@H](C)NC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccccc3OC)C(=O)N21 ZINC000002968515 552241079 /nfs/dbraw/zinc/24/10/79/552241079.db2.gz NCJHRQWPIYJBIT-UZLBHIALSA-N 0 3 507.616 3.008 50 0 KGAAHN CC[C@H](C)NC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccccc3OC)C(=O)N21 ZINC000002968517 552241154 /nfs/dbraw/zinc/24/11/54/552241154.db2.gz NCJHRQWPIYJBIT-JXFKEZNVSA-N 0 3 507.616 3.008 50 0 KGAAHN CC[C@@H](C)NC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccccc3OC)C(=O)N21 ZINC000002968519 552241119 /nfs/dbraw/zinc/24/11/19/552241119.db2.gz NCJHRQWPIYJBIT-OXQOHEQNSA-N 0 3 507.616 3.008 50 0 KGAAHN CC[C@H](C)NC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccccc3OC)C(=O)N21 ZINC000002968521 552241064 /nfs/dbraw/zinc/24/10/64/552241064.db2.gz NCJHRQWPIYJBIT-OXJNMPFZSA-N 0 3 507.616 3.008 50 0 KGAAHN COc1cccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccc5c(c4)OCO5)C(=O)N32)c1 ZINC000002968597 552241470 /nfs/dbraw/zinc/24/14/70/552241470.db2.gz GAGLCVGNZGLPTE-QFIPXVFZSA-N 0 3 571.615 3.461 50 0 KGAAHN COc1cccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccc5c(c4)OCO5)C(=O)N32)c1 ZINC000002968599 552241393 /nfs/dbraw/zinc/24/13/93/552241393.db2.gz GAGLCVGNZGLPTE-JOCHJYFZSA-N 0 3 571.615 3.461 50 0 KGAAHN COc1ccccc1NC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc4c(c3)OCO4)C(=O)N21 ZINC000002968605 552241555 /nfs/dbraw/zinc/24/15/55/552241555.db2.gz QRWVIQMJGSVTAH-NRFANRHFSA-N 0 3 571.615 3.461 50 0 KGAAHN COc1ccccc1NC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc4c(c3)OCO4)C(=O)N21 ZINC000002968607 552241569 /nfs/dbraw/zinc/24/15/69/552241569.db2.gz QRWVIQMJGSVTAH-OAQYLSRUSA-N 0 3 571.615 3.461 50 0 KGAAHN O=C(CC1N=C2c3ccccc3N=C(SCc3cc(=O)n4ccccc4n3)N2C1=O)NCc1ccc2c(c1)OCO2 ZINC000002968615 552241510 /nfs/dbraw/zinc/24/15/10/552241510.db2.gz PQODZPJFPLSOKC-NRFANRHFSA-N 0 3 566.599 3.022 50 0 KGAAHN O=C(CC1N=C2c3ccccc3N=C(SCc3cc(=O)n4ccccc4n3)N2C1=O)NCc1ccc2c(c1)OCO2 ZINC000002968617 552241561 /nfs/dbraw/zinc/24/15/61/552241561.db2.gz PQODZPJFPLSOKC-OAQYLSRUSA-N 0 3 566.599 3.022 50 0 KGAAHN COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccc5c(c4)OCO5)C(=O)N32)cc1 ZINC000002968632 552241742 /nfs/dbraw/zinc/24/17/42/552241742.db2.gz RFPGYOFVOQDLBB-QFIPXVFZSA-N 0 3 571.615 3.461 50 0 KGAAHN COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccc5c(c4)OCO5)C(=O)N32)cc1 ZINC000002968633 552241692 /nfs/dbraw/zinc/24/16/92/552241692.db2.gz RFPGYOFVOQDLBB-JOCHJYFZSA-N 0 3 571.615 3.461 50 0 KGAAHN O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NCCc3ccccc3)C(=O)N21)NCc1ccccc1 ZINC000002968692 552242055 /nfs/dbraw/zinc/24/20/55/552242055.db2.gz SHFGDQLIEFEJGR-DEOSSOPVSA-N 0 3 525.634 3.444 50 0 KGAAHN O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NCCc3ccccc3)C(=O)N21)NCc1ccccc1 ZINC000002968693 552242107 /nfs/dbraw/zinc/24/21/07/552242107.db2.gz SHFGDQLIEFEJGR-XMMPIXPASA-N 0 3 525.634 3.444 50 0 KGAAHN O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NCCc3ccccc3)C(=O)N21)NCc1ccco1 ZINC000002968698 552242133 /nfs/dbraw/zinc/24/21/33/552242133.db2.gz JQZRUQOLYDQCRF-QFIPXVFZSA-N 0 3 515.595 3.037 50 0 KGAAHN O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NCCc3ccccc3)C(=O)N21)NCc1ccco1 ZINC000002968700 552242093 /nfs/dbraw/zinc/24/20/93/552242093.db2.gz JQZRUQOLYDQCRF-JOCHJYFZSA-N 0 3 515.595 3.037 50 0 KGAAHN CCN1CCC[C@H]1CNC(=O)[C@]1(O)c2cc(Br)ccc2NC(=O)N1c1cccc(OC)c1 ZINC000003670516 552411472 /nfs/dbraw/zinc/41/14/72/552411472.db2.gz RYPFUQLCGLALBC-GAJHUEQPSA-N 0 3 503.397 3.255 50 0 KGAAHN CCN1CCC[C@@H]1CNC(=O)[C@]1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(OC)cc1OC ZINC000003670518 552411671 /nfs/dbraw/zinc/41/16/71/552411671.db2.gz XGMFRDMPEJCYLO-VOIUYBSRSA-N 0 3 533.423 3.264 50 0 KGAAHN CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 ZINC000003914596 552421956 /nfs/dbraw/zinc/42/19/56/552421956.db2.gz QWAXKHKRTORLEM-UGJKXSETSA-N 0 3 670.855 3.092 50 0 fda KGAAHN CC1(C)Cc2c(C(N)=O)c(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)sc2C(C)(C)N1 ZINC000004177821 552445593 /nfs/dbraw/zinc/44/55/93/552445593.db2.gz ALORJIASDJFNCM-UHFFFAOYSA-N 0 3 504.678 3.433 50 0 KGAAHN NC(=O)C1(N2CCCCC2)CCN(C(=O)CSc2nnc(-c3cccnc3)n2C2CCCCC2)CC1 ZINC000004574477 552468281 /nfs/dbraw/zinc/46/82/81/552468281.db2.gz NUCWKNCQDOBLOK-UHFFFAOYSA-N 0 3 511.696 3.270 50 0 KGAAHN COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCN4CCC(Cc5ccccc5)CC4)ccc3c2=O)cc1 ZINC000004791939 552484736 /nfs/dbraw/zinc/48/47/36/552484736.db2.gz ZVMRVRNSJIGOER-UHFFFAOYSA-N 0 3 526.637 3.431 50 0 KGAAHN COc1cc2[nH]c(=O)n(CCCCCC(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)c2cc1OC ZINC000004792785 552485269 /nfs/dbraw/zinc/48/52/69/552485269.db2.gz OWYPFHUHXMGOCB-UHFFFAOYSA-N 0 3 508.619 3.048 50 0 KGAAHN O=C1c2cccc3cccc(c32)C(=O)N1CC1CCN(C[C@H](O)COCc2ccc3c(c2)OCO3)CC1 ZINC000008431509 553023215 /nfs/dbraw/zinc/02/32/15/553023215.db2.gz OCWDPVFDNZNHQI-QFIPXVFZSA-N 0 3 502.567 3.454 50 0 KGAAHN O=C1c2cccc3cccc(c32)C(=O)N1CC1CCN(C[C@@H](O)COCc2ccc3c(c2)OCO3)CC1 ZINC000008431516 553023412 /nfs/dbraw/zinc/02/34/12/553023412.db2.gz OCWDPVFDNZNHQI-JOCHJYFZSA-N 0 3 502.567 3.454 50 0 KGAAHN CC1CCN(CCCNC(=O)c2cn(C)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3c2=O)CC1 ZINC000008596915 553091333 /nfs/dbraw/zinc/09/13/33/553091333.db2.gz CVCWGWWXDBNUIU-UHFFFAOYSA-N 0 3 516.708 3.344 50 0 KGAAHN C[C@@H]1CCCN(CCCNC(=O)c2cn(C)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3c2=O)C1 ZINC000008596975 553091661 /nfs/dbraw/zinc/09/16/61/553091661.db2.gz WSLUVIKNAUXLKC-HXUWFJFHSA-N 0 3 516.708 3.344 50 0 KGAAHN C[C@H]1CCCN(CCCNC(=O)c2cn(C)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3c2=O)C1 ZINC000008596978 553091637 /nfs/dbraw/zinc/09/16/37/553091637.db2.gz WSLUVIKNAUXLKC-FQEVSTJZSA-N 0 3 516.708 3.344 50 0 KGAAHN COc1ccc(OC)c(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccc5c(c4)OCO5)C(=O)N32)c1 ZINC000008608944 553100059 /nfs/dbraw/zinc/10/00/59/553100059.db2.gz GATJYJFJFPZNRN-JOCHJYFZSA-N 0 3 601.641 3.469 50 0 KGAAHN COc1ccc(OC)c(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccc5c(c4)OCO5)C(=O)N32)c1 ZINC000008608947 553100039 /nfs/dbraw/zinc/10/00/39/553100039.db2.gz GATJYJFJFPZNRN-QFIPXVFZSA-N 0 3 601.641 3.469 50 0 KGAAHN COc1ccc(NC(=O)C2(N(Cc3cccnc3)C(=O)CN3C[C@H](c4ccccc4)NC3=S)CCN(C)CC2)c(OC)c1 ZINC000008695940 553124529 /nfs/dbraw/zinc/12/45/29/553124529.db2.gz QMNVYZLWVNVCFI-HHHXNRCGSA-N 0 3 602.761 3.462 50 0 KGAAHN COc1ccc(NC(=O)C2(N(Cc3cccnc3)C(=O)CN3C[C@@H](c4ccccc4)NC3=S)CCN(C)CC2)c(OC)c1 ZINC000008695941 553124801 /nfs/dbraw/zinc/12/48/01/553124801.db2.gz QMNVYZLWVNVCFI-MHZLTWQESA-N 0 3 602.761 3.462 50 0 KGAAHN CN1CCC(C(=O)Nc2ccc(N3CCOCC3)cc2)(N(Cc2cccnc2)C(=O)CN2C[C@H](c3ccccc3)NC2=S)CC1 ZINC000008695942 553124844 /nfs/dbraw/zinc/12/48/44/553124844.db2.gz PTVPFKTVUOBZHW-SSEXGKCCSA-N 0 3 627.815 3.281 50 0 KGAAHN CN1CCC(C(=O)Nc2ccc(N3CCOCC3)cc2)(N(Cc2cccnc2)C(=O)CN2C[C@@H](c3ccccc3)NC2=S)CC1 ZINC000008695943 553124858 /nfs/dbraw/zinc/12/48/58/553124858.db2.gz PTVPFKTVUOBZHW-PMERELPUSA-N 0 3 627.815 3.281 50 0 KGAAHN CN1CCC(C(=O)Nc2ccc(N3CCOCC3)cc2)(N(Cc2ccco2)C(=O)CN2C[C@H](c3ccccc3)NC2=S)CC1 ZINC000008695946 553124813 /nfs/dbraw/zinc/12/48/13/553124813.db2.gz YGEUQVZGHJMRKH-GDLZYMKVSA-N 0 3 616.788 3.479 50 0 KGAAHN CN1CCC(C(=O)Nc2ccc(N3CCOCC3)cc2)(N(Cc2ccco2)C(=O)CN2C[C@@H](c3ccccc3)NC2=S)CC1 ZINC000008695947 553124780 /nfs/dbraw/zinc/12/47/80/553124780.db2.gz YGEUQVZGHJMRKH-LJAQVGFWSA-N 0 3 616.788 3.479 50 0 KGAAHN O=C(N[C@H](Cc1ccccc1)C(=O)N1CCC2(CC1)NCCc1nc[nH]c12)c1cccc(Br)c1 ZINC000008739337 553131390 /nfs/dbraw/zinc/13/13/90/553131390.db2.gz LZKSBOJLTXBGGR-JOCHJYFZSA-N 0 3 522.447 3.177 50 0 KGAAHN CN1CCC(C(=O)NC(C)(C)C)(N(CCc2c[nH]c3ccccc23)C(=O)CN2C(=O)c3ccccc3C2=O)CC1 ZINC000008753692 553135741 /nfs/dbraw/zinc/13/57/41/553135741.db2.gz UOVHDVVDFSIVQC-UHFFFAOYSA-N 0 3 543.668 3.214 50 0 KGAAHN O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC2(CC1)NCCc1nc[nH]c12)c1ccc(Br)cc1 ZINC000008791931 553147248 /nfs/dbraw/zinc/14/72/48/553147248.db2.gz UNOOOKSQFZFKDO-QFIPXVFZSA-N 0 3 522.447 3.177 50 0 biogenic KGAAHN CC(=O)Nc1ccc(S(=O)(=O)NCC2CCC(C(=O)NCCCN(C)Cc3ccccc3)CC2)cc1 ZINC000008813618 553151081 /nfs/dbraw/zinc/15/10/81/553151081.db2.gz LBDHDGSCQGZFLL-UHFFFAOYSA-N 0 3 514.692 3.368 50 0 KGAAHN O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC2(CC1)NCCc1nc[nH]c12)c1cccc(Br)c1 ZINC000009130711 553213479 /nfs/dbraw/zinc/21/34/79/553213479.db2.gz LZKSBOJLTXBGGR-QFIPXVFZSA-N 0 3 522.447 3.177 50 0 KGAAHN CC1CCN(C(=O)CCc2nc(CN3CCN(C(=O)c4ccc(CN5CCCCC5)cc4)CC3)no2)CC1 ZINC000009274666 553232463 /nfs/dbraw/zinc/23/24/63/553232463.db2.gz JCOFIADFBWSMAE-UHFFFAOYSA-N 0 3 522.694 3.205 50 0 KGAAHN O=C(CCc1nc(CN2CCN(C(=O)c3ccc(CN4CCCCC4)cc3)CC2)no1)N1CCCCCC1 ZINC000009274681 553232447 /nfs/dbraw/zinc/23/24/47/553232447.db2.gz ACWPMKBZDPHQJD-UHFFFAOYSA-N 0 3 522.694 3.349 50 0 KGAAHN O=C(NCCN1CCC(Cc2ccccc2)CC1)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1 ZINC000009529974 553277518 /nfs/dbraw/zinc/27/75/18/553277518.db2.gz WSACBQXXMSBODK-RPWUZVMVSA-N 0 3 512.701 3.051 50 0 KGAAHN O=C(NCCN1CCC(Cc2ccccc2)CC1)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1 ZINC000009529975 553277483 /nfs/dbraw/zinc/27/74/83/553277483.db2.gz WSACBQXXMSBODK-ZEQRLZLVSA-N 0 3 512.701 3.051 50 0 KGAAHN O=C(NCCN1CCC(Cc2ccccc2)CC1)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1 ZINC000009529976 553277540 /nfs/dbraw/zinc/27/75/40/553277540.db2.gz WSACBQXXMSBODK-DNQXCXABSA-N 0 3 512.701 3.051 50 0 KGAAHN O=C(NCCN1CCC(Cc2ccccc2)CC1)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1 ZINC000009529977 553277460 /nfs/dbraw/zinc/27/74/60/553277460.db2.gz WSACBQXXMSBODK-BJKOFHAPSA-N 0 3 512.701 3.051 50 0 KGAAHN CCN1CCN(c2ccc(NC(=O)c3ccc(C)c(NC4=N[C@@H]5CS(=O)(=O)C[C@@H]5S4)c3)cc2)CC1 ZINC000009530138 553277766 /nfs/dbraw/zinc/27/77/66/553277766.db2.gz ZWTMZUABVRRFMV-PKTZIBPZSA-N 0 3 513.689 3.070 50 0 KGAAHN CCN1CCN(c2ccc(NC(=O)c3ccc(C)c(NC4=N[C@H]5CS(=O)(=O)C[C@@H]5S4)c3)cc2)CC1 ZINC000009530139 553277756 /nfs/dbraw/zinc/27/77/56/553277756.db2.gz ZWTMZUABVRRFMV-GOTSBHOMSA-N 0 3 513.689 3.070 50 0 KGAAHN CCN1CCN(c2ccc(NC(=O)c3ccc(C)c(NC4=N[C@@H]5CS(=O)(=O)C[C@H]5S4)c3)cc2)CC1 ZINC000009530140 553277752 /nfs/dbraw/zinc/27/77/52/553277752.db2.gz ZWTMZUABVRRFMV-DHIUTWEWSA-N 0 3 513.689 3.070 50 0 KGAAHN CCN1CCN(c2ccc(NC(=O)c3ccc(C)c(NC4=N[C@H]5CS(=O)(=O)C[C@H]5S4)c3)cc2)CC1 ZINC000009530141 553277732 /nfs/dbraw/zinc/27/77/32/553277732.db2.gz ZWTMZUABVRRFMV-XZOQPEGZSA-N 0 3 513.689 3.070 50 0 KGAAHN O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)c(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1 ZINC000009591539 553283311 /nfs/dbraw/zinc/28/33/11/553283311.db2.gz GOKNIICAPINIAX-VXKWHMMOSA-N 0 3 519.092 3.415 50 0 KGAAHN O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)c(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1 ZINC000009591545 553283285 /nfs/dbraw/zinc/28/32/85/553283285.db2.gz GOKNIICAPINIAX-FCHUYYIVSA-N 0 3 519.092 3.415 50 0 KGAAHN CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccc(F)cc2s1 ZINC000009604245 553287239 /nfs/dbraw/zinc/28/72/39/553287239.db2.gz NBTVVHUNUKBIKO-UHFFFAOYSA-N 0 3 520.652 3.445 50 0 KGAAHN CCC[NH+](CCC)CCCNC(=O)[C@H]([N-]S(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1 ZINC000009610650 553288855 /nfs/dbraw/zinc/28/88/55/553288855.db2.gz WWSIVKPCIBNCNF-RUZDIDTESA-N 0 3 500.665 3.219 50 0 KGAAHN CCC[NH+](CCC)CCCNC(=O)[C@@H]([N-]S(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1 ZINC000009610651 553288881 /nfs/dbraw/zinc/28/88/81/553288881.db2.gz WWSIVKPCIBNCNF-VWLOTQADSA-N 0 3 500.665 3.219 50 0 KGAAHN CCN1CCC[C@H]1CNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C\c2ccc(OC)cc2)CC1 ZINC000009722497 553301175 /nfs/dbraw/zinc/30/11/75/553301175.db2.gz JGJGJJSEPMFNEQ-RYGYDFEPSA-N 0 3 516.664 3.163 50 0 KGAAHN COc1ccc(N(CC(=O)NC2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2c(C)noc2C)cc1 ZINC000009723475 553301300 /nfs/dbraw/zinc/30/13/00/553301300.db2.gz CFBSKYWFQGRYBI-UHFFFAOYSA-N 0 3 512.632 3.276 50 0 KGAAHN CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCN(Cc1ccccc1)C(C)C)cn2C ZINC000009724298 553301275 /nfs/dbraw/zinc/30/12/75/553301275.db2.gz IAESSUYRZJFGDT-UHFFFAOYSA-N 0 3 512.676 3.209 50 0 KGAAHN CCCCN(CCCC)CCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCCC3)cc2c1=O ZINC000009725766 553301803 /nfs/dbraw/zinc/30/18/03/553301803.db2.gz DBHYUYSCSLKCGX-UHFFFAOYSA-N 0 3 504.697 3.438 50 0 KGAAHN CCn1cc(C(=O)NCCN(Cc2ccccc2)C(C)C)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21 ZINC000009725781 553301797 /nfs/dbraw/zinc/30/17/97/553301797.db2.gz VWJXSCXFXLOJHT-UHFFFAOYSA-N 0 3 524.687 3.446 50 0 KGAAHN CCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)NC4CCN(Cc5ccccc5)CC4)cc3C2=O)CC1 ZINC000009835169 553310315 /nfs/dbraw/zinc/31/03/15/553310315.db2.gz RYCLHXMFNJMORS-UHFFFAOYSA-N 0 3 518.614 3.298 50 0 KGAAHN CCN1CCC[C@@H]1CNC(=O)[C@]1(O)c2cc(Br)ccc2NC(=O)N1c1cccc(OC)c1 ZINC000009836186 553310536 /nfs/dbraw/zinc/31/05/36/553310536.db2.gz RYPFUQLCGLALBC-UZUQRXQVSA-N 0 3 503.397 3.255 50 0 KGAAHN CCNC(=O)C[C@@H]1C(=O)N(c2ccc(OC)cc2)C(=S)N1CCN1CCC(Cc2ccccc2)CC1 ZINC000009850834 553312856 /nfs/dbraw/zinc/31/28/56/553312856.db2.gz GZCANOQMCSZUGI-RUZDIDTESA-N 0 3 508.688 3.478 50 0 KGAAHN CCNC(=O)C[C@H]1C(=O)N(c2ccc(OC)cc2)C(=S)N1CCN1CCC(Cc2ccccc2)CC1 ZINC000009850835 553312826 /nfs/dbraw/zinc/31/28/26/553312826.db2.gz GZCANOQMCSZUGI-VWLOTQADSA-N 0 3 508.688 3.478 50 0 KGAAHN Cc1c(C(=O)NCCCN(C)Cc2ccccc2)sc2ncn(CC(=O)N3CCCC[C@@H]3C)c(=O)c12 ZINC000010013292 553325799 /nfs/dbraw/zinc/32/57/99/553325799.db2.gz HQXZVVCWSAGBBU-IBGZPJMESA-N 0 3 509.676 3.419 50 0 KGAAHN Cc1c(C(=O)NCCCN(C)Cc2ccccc2)sc2ncn(CC(=O)N3CCCC[C@H]3C)c(=O)c12 ZINC000010013293 553325768 /nfs/dbraw/zinc/32/57/68/553325768.db2.gz HQXZVVCWSAGBBU-LJQANCHMSA-N 0 3 509.676 3.419 50 0 KGAAHN COc1ccccc1N1CCN([C@@H]2CCN(Cc3cccnc3)C[C@@H]2CCC(=O)NC[C@@H]2CCCO2)CC1 ZINC000011785512 553342647 /nfs/dbraw/zinc/34/26/47/553342647.db2.gz XFZWFTUMPODPSP-GMQQYTKMSA-N 0 3 521.706 3.178 50 0 KGAAHN COc1ccccc1N1CCN([C@@H]2CCN(Cc3cccnc3)C[C@@H]2CCC(=O)NC[C@H]2CCCO2)CC1 ZINC000011785513 553342607 /nfs/dbraw/zinc/34/26/07/553342607.db2.gz XFZWFTUMPODPSP-OYUWMTPXSA-N 0 3 521.706 3.178 50 0 KGAAHN Cc1[nH]c2c(cccc2C(=O)N2CCN(CCOc3cccc(CN(C)C[C@@H]4CCC(=O)N4)c3)CC2)c1C ZINC000012035575 1059557959 /nfs/dbraw/zinc/55/79/59/1059557959.db2.gz MNOLYELUYQDBMI-DEOSSOPVSA-N 0 3 517.674 3.332 50 0 KGAAHN Cc1[nH]c2c(cccc2C(=O)N2CCN(CCOc3cccc(CN(C)C[C@H]4CCC(=O)N4)c3)CC2)c1C ZINC000012035579 1059555927 /nfs/dbraw/zinc/55/59/27/1059555927.db2.gz MNOLYELUYQDBMI-XMMPIXPASA-N 0 3 517.674 3.332 50 0 KGAAHN COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3c[nH]c4ccccc34)N(C3C4CC5CC(C4)CC3C5)C2)nn1 ZINC000012040927 553350393 /nfs/dbraw/zinc/35/03/93/553350393.db2.gz AINVSHVYIXYTCR-LSJYAWFPSA-N 0 3 516.646 3.345 50 0 KGAAHN CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2c(cccc2F)s1 ZINC000012140866 553352325 /nfs/dbraw/zinc/35/23/25/553352325.db2.gz KIHVMWMGWYCUPN-UHFFFAOYSA-N 0 3 520.652 3.445 50 0 KGAAHN CCN(CCN(C)C)C(=O)C1CCN(c2cccc3c2C(=O)N(Cc2ccc(OC)cc2OC)C3=O)CC1 ZINC000012152388 553352836 /nfs/dbraw/zinc/35/28/36/553352836.db2.gz QWPWVKZBBYEACG-UHFFFAOYSA-N 0 3 522.646 3.127 50 0 KGAAHN O=C1c2cccc3cccc(c32)C(=O)N1CC1CCN(C[C@@H](O)COC[C@@H]2COc3ccccc3O2)CC1 ZINC000012170611 553353281 /nfs/dbraw/zinc/35/32/81/553353281.db2.gz XFQSJPBOBXUDHK-DHIUTWEWSA-N 0 3 516.594 3.365 50 0 KGAAHN O=C1c2cccc3cccc(c32)C(=O)N1CC1CCN(C[C@H](O)COC[C@@H]2COc3ccccc3O2)CC1 ZINC000012170618 553353257 /nfs/dbraw/zinc/35/32/57/553353257.db2.gz XFQSJPBOBXUDHK-XZOQPEGZSA-N 0 3 516.594 3.365 50 0 KGAAHN O=C1c2cccc3cccc(c32)C(=O)N1CC1CCN(C[C@@H](O)COC[C@H]2COc3ccccc3O2)CC1 ZINC000012170624 553353247 /nfs/dbraw/zinc/35/32/47/553353247.db2.gz XFQSJPBOBXUDHK-PKTZIBPZSA-N 0 3 516.594 3.365 50 0 KGAAHN O=C1c2cccc3cccc(c32)C(=O)N1CC1CCN(C[C@H](O)COC[C@H]2COc3ccccc3O2)CC1 ZINC000012170631 553353260 /nfs/dbraw/zinc/35/32/60/553353260.db2.gz XFQSJPBOBXUDHK-GOTSBHOMSA-N 0 3 516.594 3.365 50 0 KGAAHN CN(C)CCN(Cc1ccccc1)C(=O)C1CCN(c2cccc3c2C(=O)N(C[C@@H]2CCCO2)C3=O)CC1 ZINC000012247033 553355250 /nfs/dbraw/zinc/35/52/50/553355250.db2.gz HSYVSIHVIFOVJB-DEOSSOPVSA-N 0 3 518.658 3.268 50 0 KGAAHN CN(C)CCN(Cc1ccccc1)C(=O)C1CCN(c2cccc3c2C(=O)N(C[C@H]2CCCO2)C3=O)CC1 ZINC000012247034 553355234 /nfs/dbraw/zinc/35/52/34/553355234.db2.gz HSYVSIHVIFOVJB-XMMPIXPASA-N 0 3 518.658 3.268 50 0 KGAAHN O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(C2(c3ccccc3)CCCCC2)CC1 ZINC000012376043 553361245 /nfs/dbraw/zinc/36/12/45/553361245.db2.gz SRNGBEFHVKUQAR-UHFFFAOYSA-N 0 3 527.687 3.090 50 0 KGAAHN Cn1c2nc(SCCN3CCCCC3)n(CCc3cccc(Br)c3)c2c(=O)n(C)c1=O ZINC000012647423 553409092 /nfs/dbraw/zinc/40/90/92/553409092.db2.gz GVMITRZDPQCKCP-UHFFFAOYSA-N 0 3 506.470 3.017 50 0 KGAAHN COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)NC2CCN(Cc4ccccc4)CC2)C(=O)[C@]31C ZINC000012870856 553423930 /nfs/dbraw/zinc/42/39/30/553423930.db2.gz ZWCCRPJSIQVJAC-ADSBAMQRSA-N 0 3 529.641 3.381 50 0 biogenic KGAAHN COc1ccc([C@@H](CNC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)N2CCCC2)cc1 ZINC000013005171 553432056 /nfs/dbraw/zinc/43/20/56/553432056.db2.gz PAIIHBQTFHVKNR-OAQYLSRUSA-N 0 3 510.454 3.079 50 0 KGAAHN COc1ccc([C@H](CNC(=O)CCNS(=O)(=O)c2ccc(Br)cc2)N2CCCC2)cc1 ZINC000013005174 553432043 /nfs/dbraw/zinc/43/20/43/553432043.db2.gz PAIIHBQTFHVKNR-NRFANRHFSA-N 0 3 510.454 3.079 50 0 KGAAHN O=C(C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)N1CCN(C2CCCCC2)CC1 ZINC000013136085 553452822 /nfs/dbraw/zinc/45/28/22/553452822.db2.gz RAHCKECIYKCEPV-UHFFFAOYSA-N 0 3 504.516 3.388 50 0 KGAAHN COc1ccccc1NC(=O)COc1cc(Br)c(CNCCCN2CCOCC2)cc1OC ZINC000013152817 553456869 /nfs/dbraw/zinc/45/68/69/553456869.db2.gz ORIODWDGSVPLBH-UHFFFAOYSA-N 0 3 522.440 3.296 50 0 KGAAHN O=C(N[C@H](Cc1ccccc1)C(=O)N1CCC2(CC1)NCCc1nc[nH]c12)c1ccc(Br)cc1 ZINC000013571704 553474128 /nfs/dbraw/zinc/47/41/28/553474128.db2.gz UNOOOKSQFZFKDO-JOCHJYFZSA-N 0 3 522.447 3.177 50 0 KGAAHN COCCCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(Cc2ccc(OC)c(OC)c2)C1 ZINC000014535805 553518090 /nfs/dbraw/zinc/51/80/90/553518090.db2.gz HSWLUGAJKASCQM-BJKOFHAPSA-N 0 3 509.647 3.422 50 0 KGAAHN O=C(NCCCN1CCOCC1)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(Cc2ccncc2)C1 ZINC000014742769 553519627 /nfs/dbraw/zinc/51/96/27/553519627.db2.gz WGZJPVUEBTVBQE-XZOQPEGZSA-N 0 3 520.596 3.456 50 0 KGAAHN O=C(NCCN1CCOCC1)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)CN(Cc2ccncc2)C1 ZINC000014746563 1060020333 /nfs/dbraw/zinc/02/03/33/1060020333.db2.gz OISWLUMZOBYUOT-FCHUYYIVSA-N 0 3 506.569 3.066 50 0 KGAAHN COc1ccc(CN2C[C@H](C(=O)NCCCN3CCOCC3)C[C@H](COc3cccc(F)c3)C2)cc1OC ZINC000014748386 1060020605 /nfs/dbraw/zinc/02/06/05/1060020605.db2.gz JQUTYDZFUOGYDW-BJKOFHAPSA-N 0 3 529.653 3.199 50 0 KGAAHN Cc1nn(C)c(C)c1CNC(=O)c1ccc(CN2CC[C@@](O)(c3ccccc3)[C@H]3CCCC[C@@H]32)[nH]c1=O ZINC000014885642 553521237 /nfs/dbraw/zinc/52/12/37/553521237.db2.gz QFQKNAFDTFZJKL-QXTIUPHPSA-N 0 3 503.647 3.308 50 0 KGAAHN CN(Cc1cccc(OCCN2CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000014889145 1060021117 /nfs/dbraw/zinc/02/11/17/1060021117.db2.gz XYLKEXVDZLAGDG-DEOSSOPVSA-N 0 3 532.607 3.182 50 0 KGAAHN CN(Cc1cccc(OCCN2CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000014889147 1060021516 /nfs/dbraw/zinc/02/15/16/1060021516.db2.gz XYLKEXVDZLAGDG-XMMPIXPASA-N 0 3 532.607 3.182 50 0 KGAAHN COc1cc2c(cc1OC)CN([C@@H]1CCN(Cc3ccc(Cl)cc3)C[C@@H]1CCC(=O)NCCO)CC2 ZINC000014966139 553522721 /nfs/dbraw/zinc/52/27/21/553522721.db2.gz CDXYGHKKYMDJJR-WIOPSUGQSA-N 0 3 516.082 3.495 50 0 KGAAHN CN(Cc1cccc(OCCN2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000014974149 1060021405 /nfs/dbraw/zinc/02/14/05/1060021405.db2.gz ZFYWHIPDLFDKPU-NRFANRHFSA-N 0 3 518.580 3.253 50 0 KGAAHN CN(Cc1cccc(OCCN2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000014974153 1059133738 /nfs/dbraw/zinc/13/37/38/1059133738.db2.gz ZFYWHIPDLFDKPU-OAQYLSRUSA-N 0 3 518.580 3.253 50 0 KGAAHN Cc1[nH]c2ccc(C(=O)N3CCN(CCOc4cccc(CN(C)C[C@@H]5CCC(=O)N5)c4)CC3)cc2c1C ZINC000014991215 1059559787 /nfs/dbraw/zinc/55/97/87/1059559787.db2.gz KJLXQAJPLVEJFH-VWLOTQADSA-N 0 3 517.674 3.332 50 0 KGAAHN Cc1[nH]c2ccc(C(=O)N3CCN(CCOc4cccc(CN(C)C[C@H]5CCC(=O)N5)c4)CC3)cc2c1C ZINC000014991218 1060022408 /nfs/dbraw/zinc/02/24/08/1060022408.db2.gz KJLXQAJPLVEJFH-RUZDIDTESA-N 0 3 517.674 3.332 50 0 KGAAHN CN(Cc1cccc(OCCN2CCN(C(=O)c3cccc4ccccc43)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000014992848 1059559637 /nfs/dbraw/zinc/55/96/37/1059559637.db2.gz UZQCESIULMPTLR-VWLOTQADSA-N 0 3 500.643 3.387 50 0 KGAAHN CN(Cc1cccc(OCCN2CCN(C(=O)c3cccc4ccccc43)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000014992851 1059559469 /nfs/dbraw/zinc/55/94/69/1059559469.db2.gz UZQCESIULMPTLR-RUZDIDTESA-N 0 3 500.643 3.387 50 0 KGAAHN CN(Cc1cccc(OCCN2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000015006235 1060022290 /nfs/dbraw/zinc/02/22/90/1060022290.db2.gz ULTIROGBAPNDCO-QHCPKHFHSA-N 0 3 518.580 3.253 50 0 KGAAHN CN(Cc1cccc(OCCN2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000015006238 1060022170 /nfs/dbraw/zinc/02/21/70/1060022170.db2.gz ULTIROGBAPNDCO-HSZRJFAPSA-N 0 3 518.580 3.253 50 0 KGAAHN CN(Cc1cccc(OCCN2CCN(C(=O)/C=C/c3ccccc3Cl)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000015067806 1060023098 /nfs/dbraw/zinc/02/30/98/1060023098.db2.gz FVEMVKSUDIBGBZ-LUFJGRFYSA-N 0 3 511.066 3.287 50 0 KGAAHN CN(Cc1cccc(OCCN2CCN(C(=O)/C=C/c3ccccc3Cl)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000015067809 1060023464 /nfs/dbraw/zinc/02/34/64/1060023464.db2.gz FVEMVKSUDIBGBZ-XJCKULRNSA-N 0 3 511.066 3.287 50 0 KGAAHN C[N@@H+](Cc1cccc(OC[C@@H]2CCCN(C(=O)c3c[nH]c(=O)[n-]c3=O)C2)c1)Cc1ccc2ncccc2c1 ZINC000015069082 1060023186 /nfs/dbraw/zinc/02/31/86/1060023186.db2.gz IDQBSSNOLNLZRX-JOCHJYFZSA-N 0 3 513.598 3.175 50 0 KGAAHN C[N@H+](Cc1cccc(OC[C@@H]2CCCN(C(=O)c3c[nH]c(=O)[n-]c3=O)C2)c1)Cc1ccc2ncccc2c1 ZINC000015069082 1060023165 /nfs/dbraw/zinc/02/31/65/1060023165.db2.gz IDQBSSNOLNLZRX-JOCHJYFZSA-N 0 3 513.598 3.175 50 0 KGAAHN C[N@@H+](Cc1cccc(OC[C@H]2CCCN(C(=O)c3c[nH]c(=O)[n-]c3=O)C2)c1)Cc1ccc2ncccc2c1 ZINC000015069084 1060023319 /nfs/dbraw/zinc/02/33/19/1060023319.db2.gz IDQBSSNOLNLZRX-QFIPXVFZSA-N 0 3 513.598 3.175 50 0 KGAAHN C[N@H+](Cc1cccc(OC[C@H]2CCCN(C(=O)c3c[nH]c(=O)[n-]c3=O)C2)c1)Cc1ccc2ncccc2c1 ZINC000015069084 1060023298 /nfs/dbraw/zinc/02/32/98/1060023298.db2.gz IDQBSSNOLNLZRX-QFIPXVFZSA-N 0 3 513.598 3.175 50 0 KGAAHN COc1ccc2nc(N3CCN(C)CC3)c(-c3nnc4c(N5CCN(C)CC5)nc5ccccc5n34)cc2c1 ZINC000015224951 553529172 /nfs/dbraw/zinc/52/91/72/553529172.db2.gz WICDDLZAAQDUEE-UHFFFAOYSA-N 0 3 523.645 3.005 50 0 KGAAHN COc1ccc(C2=C(C)C(=O)N(Cc3ccc(C(=O)NCCN4CCCC[C@@H]4C)cc3)S2(=O)=O)cc1 ZINC000015732928 553535685 /nfs/dbraw/zinc/53/56/85/553535685.db2.gz DQLJIMXTPXRMJF-IBGZPJMESA-N 0 3 511.644 3.403 50 0 KGAAHN COc1ccc(C2=C(C)C(=O)N(Cc3ccc(C(=O)NCCN4CCCC[C@H]4C)cc3)S2(=O)=O)cc1 ZINC000015732929 553535691 /nfs/dbraw/zinc/53/56/91/553535691.db2.gz DQLJIMXTPXRMJF-LJQANCHMSA-N 0 3 511.644 3.403 50 0 KGAAHN O=C(c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2cccs2)c1)N1CCC([NH+]2CCCCC2)CC1 ZINC000015864320 553538857 /nfs/dbraw/zinc/53/88/57/553538857.db2.gz OSGYWUQJLCWTPN-UHFFFAOYSA-N 0 3 517.721 3.049 50 0 KGAAHN COc1ccc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cc1CN1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000016028250 1059539276 /nfs/dbraw/zinc/53/92/76/1059539276.db2.gz KXXWMEFKAIBNPA-ISZCSIQKSA-N 0 3 501.543 3.148 50 0 KGAAHN CCOc1cc(CNC(C)(C)CO)cc(I)c1OCC(=O)NCCc1ccccc1 ZINC000016448022 553564763 /nfs/dbraw/zinc/56/47/63/553564763.db2.gz XTEYRIVMJUVDBY-UHFFFAOYSA-N 0 3 526.415 3.288 50 0 KGAAHN COc1cc(CNCCCN2CCOCC2)cc(Br)c1OCC(=O)NCCc1ccccc1 ZINC000016448677 553565114 /nfs/dbraw/zinc/56/51/14/553565114.db2.gz POIDSQUZYKNHEI-UHFFFAOYSA-N 0 3 520.468 3.007 50 0 KGAAHN Cc1ccc(NC(=O)Cn2c3ccccc3c(=O)n(CCC(=O)NC3CCN(Cc4ccccc4)CC3)c2=O)cc1 ZINC000017434272 553596238 /nfs/dbraw/zinc/59/62/38/553596238.db2.gz RGJLMHTYOPQRMF-UHFFFAOYSA-N 0 3 553.663 3.281 50 0 KGAAHN COc1ccc(-c2ccc(C(=O)N3CCC(C(N)=O)(N4CCCCC4)CC3)c(N3CCSCC3)n2)cc1 ZINC000019147957 1060023926 /nfs/dbraw/zinc/02/39/26/1060023926.db2.gz JDORTTBETORFQP-UHFFFAOYSA-N 0 3 523.703 3.256 50 0 KGAAHN COc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CCN2CCN(CCO)CC2)cc1 ZINC000020057649 553671123 /nfs/dbraw/zinc/67/11/23/553671123.db2.gz SEVWQVZRKMZFJP-DEOSSOPVSA-N 0 3 515.452 3.135 50 0 KGAAHN CCN1CCN(CCCNC(=O)[C@@H]2CCC(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)CC1 ZINC000020104410 553688486 /nfs/dbraw/zinc/68/84/86/553688486.db2.gz WBMNHFPSFIELTC-IXCJQBJRSA-N 0 3 508.663 3.332 50 0 KGAAHN CCN1CCN(CCCNC(=O)[C@H]2CCC(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)CC1 ZINC000020104412 553688418 /nfs/dbraw/zinc/68/84/18/553688418.db2.gz WBMNHFPSFIELTC-XTEPFMGCSA-N 0 3 508.663 3.332 50 0 KGAAHN CCN1CCN(CCCNC(=O)[C@@H]2CCC(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)CC1 ZINC000020104414 553688409 /nfs/dbraw/zinc/68/84/09/553688409.db2.gz WBMNHFPSFIELTC-IAPPQJPRSA-N 0 3 508.663 3.332 50 0 KGAAHN CCN1CCN(CCCNC(=O)[C@H]2CCC(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)CC1 ZINC000020104416 553688537 /nfs/dbraw/zinc/68/85/37/553688537.db2.gz WBMNHFPSFIELTC-XCZPVHLTSA-N 0 3 508.663 3.332 50 0 KGAAHN CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2CCCN2CCN(CC)CC2)cc1 ZINC000020107964 553690902 /nfs/dbraw/zinc/69/09/02/553690902.db2.gz UUFQGGVPUPMACM-VWLOTQADSA-N 0 3 523.703 3.444 50 0 KGAAHN CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2CCCN2CCN(CC)CC2)cc1 ZINC000020107966 553690866 /nfs/dbraw/zinc/69/08/66/553690866.db2.gz UUFQGGVPUPMACM-RUZDIDTESA-N 0 3 523.703 3.444 50 0 KGAAHN CCOc1ccc(CC2(CN3CCc4cc(OC)c(OC)cc4[C@@H]3C)C(=O)N(C)C(=O)N(C)C2=O)cc1 ZINC000020112534 553694583 /nfs/dbraw/zinc/69/45/83/553694583.db2.gz GYTOKEQPMBGCLR-SFHVURJKSA-N 0 3 509.603 3.301 50 0 biogenic KGAAHN CCN1CCN(CCCNC(=O)[C@@H]2CCC(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)c(OC)c2)CC1 ZINC000020113668 553695418 /nfs/dbraw/zinc/69/54/18/553695418.db2.gz PYYXJBCIMIGQET-VAVYLYDRSA-N 0 3 538.689 3.341 50 0 KGAAHN CCN1CCN(CCCNC(=O)[C@H]2CCC(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)c(OC)c2)CC1 ZINC000020113670 553695455 /nfs/dbraw/zinc/69/54/55/553695455.db2.gz PYYXJBCIMIGQET-ABYGYWHVSA-N 0 3 538.689 3.341 50 0 KGAAHN CCN1CCN(CCCNC(=O)[C@@H]2CCC(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)c(OC)c2)CC1 ZINC000020113673 553695350 /nfs/dbraw/zinc/69/53/50/553695350.db2.gz PYYXJBCIMIGQET-IRPSRAIASA-N 0 3 538.689 3.341 50 0 KGAAHN CCN1CCN(CCCNC(=O)[C@H]2CCC(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)c(OC)c2)CC1 ZINC000020113676 553695387 /nfs/dbraw/zinc/69/53/87/553695387.db2.gz PYYXJBCIMIGQET-SVEHJYQDSA-N 0 3 538.689 3.341 50 0 KGAAHN CCN1CCN(CCCN2C(=S)N(c3ccc(C)cc3)C(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)CC1 ZINC000020115124 553696597 /nfs/dbraw/zinc/69/65/97/553696597.db2.gz HZACSGRHVRGXRM-DEOSSOPVSA-N 0 3 511.667 3.493 50 0 KGAAHN CCN1CCN(CCCN2C(=S)N(c3ccc(C)cc3)C(=O)[C@H]2CC(=O)Nc2ccc(F)cc2)CC1 ZINC000020115126 553696570 /nfs/dbraw/zinc/69/65/70/553696570.db2.gz HZACSGRHVRGXRM-XMMPIXPASA-N 0 3 511.667 3.493 50 0 KGAAHN CCN1CCN(CCCN2C(=S)N(c3cccc(OC)c3)C(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)CC1 ZINC000020115128 553696612 /nfs/dbraw/zinc/69/66/12/553696612.db2.gz XYYIHWXWRBXZFH-DEOSSOPVSA-N 0 3 527.666 3.193 50 0 KGAAHN CCN1CCN(CCCN2C(=S)N(c3cccc(OC)c3)C(=O)[C@H]2CC(=O)Nc2ccc(F)cc2)CC1 ZINC000020115130 553696624 /nfs/dbraw/zinc/69/66/24/553696624.db2.gz XYYIHWXWRBXZFH-XMMPIXPASA-N 0 3 527.666 3.193 50 0 KGAAHN COc1cc2c(cc1OC)[C@@H](C(=O)NCCCN1CCN(C)CC1)[C@@H](c1ccc(SC)cc1)N(C)C2=O ZINC000020117355 553590926 /nfs/dbraw/zinc/59/09/26/553590926.db2.gz DYUOZYJGJMVYMV-CLJLJLNGSA-N 0 3 526.703 3.090 50 0 KGAAHN COc1cc2c(cc1OC)[C@H](C(=O)NCCCN1CCN(C)CC1)[C@@H](c1ccc(SC)cc1)N(C)C2=O ZINC000020117357 553591022 /nfs/dbraw/zinc/59/10/22/553591022.db2.gz DYUOZYJGJMVYMV-IZZNHLLZSA-N 0 3 526.703 3.090 50 0 KGAAHN COc1cc2c(cc1OC)[C@@H](C(=O)NCCCN1CCN(C)CC1)[C@H](c1ccc(SC)cc1)N(C)C2=O ZINC000020117359 553590907 /nfs/dbraw/zinc/59/09/07/553590907.db2.gz DYUOZYJGJMVYMV-FTJBHMTQSA-N 0 3 526.703 3.090 50 0 KGAAHN COc1cc2c(cc1OC)[C@H](C(=O)NCCCN1CCN(C)CC1)[C@H](c1ccc(SC)cc1)N(C)C2=O ZINC000020117361 553591008 /nfs/dbraw/zinc/59/10/08/553591008.db2.gz DYUOZYJGJMVYMV-UIOOFZCWSA-N 0 3 526.703 3.090 50 0 KGAAHN Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)CCC(=O)N3CCN(C4CCCCC4)CC3)cc12 ZINC000020136326 553593839 /nfs/dbraw/zinc/59/38/39/553593839.db2.gz DXUIEHRNOQANJL-UHFFFAOYSA-N 0 3 506.695 3.491 50 0 KGAAHN CCOc1cc2c(cc1OCC)[C@@H]1[C@@H](C(=O)NCCCN3CCN(C)CC3)c3ccccc3C(=O)N1CC2 ZINC000020155475 553599481 /nfs/dbraw/zinc/59/94/81/553599481.db2.gz ZNDQSLWMGZSNQX-WUFINQPMSA-N 0 3 520.674 3.075 50 0 KGAAHN CCOc1cc2c(cc1OCC)[C@H]1[C@@H](C(=O)NCCCN3CCN(C)CC3)c3ccccc3C(=O)N1CC2 ZINC000020155477 553599404 /nfs/dbraw/zinc/59/94/04/553599404.db2.gz ZNDQSLWMGZSNQX-NSOVKSMOSA-N 0 3 520.674 3.075 50 0 KGAAHN CCOc1cc2c(cc1OCC)[C@@H]1[C@H](C(=O)NCCCN3CCN(C)CC3)c3ccccc3C(=O)N1CC2 ZINC000020155479 553599434 /nfs/dbraw/zinc/59/94/34/553599434.db2.gz ZNDQSLWMGZSNQX-VSGBNLITSA-N 0 3 520.674 3.075 50 0 KGAAHN CCOc1cc2c(cc1OCC)[C@H]1[C@H](C(=O)NCCCN3CCN(C)CC3)c3ccccc3C(=O)N1CC2 ZINC000020155481 553599467 /nfs/dbraw/zinc/59/94/67/553599467.db2.gz ZNDQSLWMGZSNQX-IZLXSDGUSA-N 0 3 520.674 3.075 50 0 KGAAHN CCOc1cc2c(cc1OCC)[C@@H]1[C@@H](C(=O)NCCCN3CCN(CC)CC3)c3ccccc3C(=O)N1CC2 ZINC000020155495 553599399 /nfs/dbraw/zinc/59/93/99/553599399.db2.gz SPXLOTSDYPBALC-URLMMPGGSA-N 0 3 534.701 3.465 50 0 KGAAHN CCOc1cc2c(cc1OCC)[C@H]1[C@@H](C(=O)NCCCN3CCN(CC)CC3)c3ccccc3C(=O)N1CC2 ZINC000020155497 553599458 /nfs/dbraw/zinc/59/94/58/553599458.db2.gz SPXLOTSDYPBALC-VMPREFPWSA-N 0 3 534.701 3.465 50 0 KGAAHN CCOc1cc2c(cc1OCC)[C@@H]1[C@H](C(=O)NCCCN3CCN(CC)CC3)c3ccccc3C(=O)N1CC2 ZINC000020155498 553599418 /nfs/dbraw/zinc/59/94/18/553599418.db2.gz SPXLOTSDYPBALC-FQLXRVMXSA-N 0 3 534.701 3.465 50 0 KGAAHN CCOc1cc2c(cc1OCC)[C@H]1[C@H](C(=O)NCCCN3CCN(CC)CC3)c3ccccc3C(=O)N1CC2 ZINC000020155500 553599443 /nfs/dbraw/zinc/59/94/43/553599443.db2.gz SPXLOTSDYPBALC-WDYNHAJCSA-N 0 3 534.701 3.465 50 0 KGAAHN CCCN1CCN(CCCNC(=O)c2nn(-c3ccc(OC)cc3)c(=O)c3c2c2ccccc2n3C)CC1 ZINC000020216365 553614370 /nfs/dbraw/zinc/61/43/70/553614370.db2.gz QYFXLXJXBNEERY-UHFFFAOYSA-N 0 3 516.646 3.034 50 0 KGAAHN CCCN1CCN(CCCNC(=O)c2nn(-c3ccc(C)cc3)c(=O)c3c2c2ccccc2n3C)CC1 ZINC000020216412 553614418 /nfs/dbraw/zinc/61/44/18/553614418.db2.gz ZAVVKOJEUHNYEH-UHFFFAOYSA-N 0 3 500.647 3.333 50 0 KGAAHN CCN1CCC[C@@H]1CNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C\c2ccc(OC)cc2)CC1 ZINC000020239380 553625140 /nfs/dbraw/zinc/62/51/40/553625140.db2.gz JGJGJJSEPMFNEQ-REBWPMHBSA-N 0 3 516.664 3.163 50 0 KGAAHN CC(C)N(CCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCCC3)cc2c1=O)Cc1ccccc1 ZINC000020240266 553626195 /nfs/dbraw/zinc/62/61/95/553626195.db2.gz PWCMXJJGFRQBGL-UHFFFAOYSA-N 0 3 524.687 3.354 50 0 KGAAHN O=C(C1CCC(CNS(=O)(=O)c2cccc3nsnc32)CC1)N1CCN(C2CCCCC2)CC1 ZINC000020281614 553631383 /nfs/dbraw/zinc/63/13/83/553631383.db2.gz HJJOWHTZNCLTEH-UHFFFAOYSA-N 0 3 505.710 3.253 50 0 KGAAHN CCOC(=O)C1C(CN2CCN(c3cccc(C)c3)[C@@H](C)C2)=NC(=O)N[C@@H]1c1cccc(OC)c1OC ZINC000020283648 553631699 /nfs/dbraw/zinc/63/16/99/553631699.db2.gz ZEPGDUXOKIBORH-UQBPGWFLSA-N 0 3 508.619 3.394 50 0 KGAAHN Cc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)N1CCN(C2CCCC2)CC1)c1ccc(C(C)C)cc1 ZINC000020323160 553638260 /nfs/dbraw/zinc/63/82/60/553638260.db2.gz DSAPXICLZWEUNS-UHFFFAOYSA-N 0 3 501.697 3.442 50 0 KGAAHN CCOc1cc2sc(N3CCC(C(=O)NCCCN4CCN(C)CC4)CC3)nc2cc1Br ZINC000020388807 553644423 /nfs/dbraw/zinc/64/44/23/553644423.db2.gz LAHQBZMJHBDAQK-UHFFFAOYSA-N 0 3 524.529 3.428 50 0 KGAAHN COc1ccc(-c2noc(N3CCC[C@@H](C(=O)NCCCN4CCN(Cc5ccccc5)CC4)C3)n2)cc1 ZINC000020530661 553670010 /nfs/dbraw/zinc/67/00/10/553670010.db2.gz JNXMVMOPYTUPPL-RUZDIDTESA-N 0 3 518.662 3.286 50 0 KGAAHN COc1ccc(-c2noc(N3CCC[C@H](C(=O)NCCCN4CCN(Cc5ccccc5)CC4)C3)n2)cc1 ZINC000020530664 553670061 /nfs/dbraw/zinc/67/00/61/553670061.db2.gz JNXMVMOPYTUPPL-VWLOTQADSA-N 0 3 518.662 3.286 50 0 KGAAHN CC1=C(C(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)C2(CCN(Cc3ccccc3)CC2)OC1=O ZINC000020531717 553670072 /nfs/dbraw/zinc/67/00/72/553670072.db2.gz WLVWAUVWBULCRT-UHFFFAOYSA-N 0 3 520.649 3.362 50 0 biogenic KGAAHN COc1ccc(-n2ncc(C(=O)NCCCN3CCN(C)CC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1 ZINC000020576007 553675748 /nfs/dbraw/zinc/67/57/48/553675748.db2.gz GLRRXDBCNJDJAX-UHFFFAOYSA-N 0 3 540.709 3.363 50 0 KGAAHN CN1CCN(CCCNC(=O)c2cnn(-c3ccccc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1 ZINC000020576059 553675775 /nfs/dbraw/zinc/67/57/75/553675775.db2.gz WZVRHFFNHKHIFG-UHFFFAOYSA-N 0 3 510.683 3.354 50 0 KGAAHN CN1CCN(CCCNC(=O)c2cnn(-c3ccc(F)cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1 ZINC000020576125 553676106 /nfs/dbraw/zinc/67/61/06/553676106.db2.gz JWKDWLIKKFBINJ-UHFFFAOYSA-N 0 3 528.673 3.493 50 0 KGAAHN CC[C@@H](SC1=Nc2ccccc2C2=NC(CC(=O)NCc3cccs3)C(=O)N21)C(=O)NCCCOC ZINC000020642994 553682868 /nfs/dbraw/zinc/68/28/68/553682868.db2.gz MJFFDJWCFNYXBE-VQTJNVASSA-N 0 3 527.672 3.078 50 0 KGAAHN CC[C@H](SC1=Nc2ccccc2C2=NC(CC(=O)NCc3cccs3)C(=O)N21)C(=O)NCCCOC ZINC000020642996 553682900 /nfs/dbraw/zinc/68/29/00/553682900.db2.gz MJFFDJWCFNYXBE-PMACEKPBSA-N 0 3 527.672 3.078 50 0 KGAAHN CC[C@@H](SC1=Nc2ccccc2C2=NC(CC(=O)NCc3cccs3)C(=O)N21)C(=O)NCCCOC ZINC000020642998 553682795 /nfs/dbraw/zinc/68/27/95/553682795.db2.gz MJFFDJWCFNYXBE-WOJBJXKFSA-N 0 3 527.672 3.078 50 0 KGAAHN CC[C@H](SC1=Nc2ccccc2C2=NC(CC(=O)NCc3cccs3)C(=O)N21)C(=O)NCCCOC ZINC000020643000 553682818 /nfs/dbraw/zinc/68/28/18/553682818.db2.gz MJFFDJWCFNYXBE-UXHICEINSA-N 0 3 527.672 3.078 50 0 KGAAHN CCCCNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)Nc3cc(OC)ccc3OC)N2C1=O ZINC000020643096 553683148 /nfs/dbraw/zinc/68/31/48/553683148.db2.gz BCOZFKHBRLRTFP-FQEVSTJZSA-N 0 3 523.615 3.341 50 0 KGAAHN CCCCNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)Nc3cc(OC)ccc3OC)N2C1=O ZINC000020643098 553683224 /nfs/dbraw/zinc/68/32/24/553683224.db2.gz BCOZFKHBRLRTFP-HXUWFJFHSA-N 0 3 523.615 3.341 50 0 KGAAHN CC[C@@H](SC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccccc3)C(=O)N21)C(=O)NCCCOC ZINC000020643214 553683227 /nfs/dbraw/zinc/68/32/27/553683227.db2.gz JAJPOVYJGKGHQY-FCHUYYIVSA-N 0 3 521.643 3.016 50 0 KGAAHN CC[C@H](SC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccccc3)C(=O)N21)C(=O)NCCCOC ZINC000020643216 553683154 /nfs/dbraw/zinc/68/31/54/553683154.db2.gz JAJPOVYJGKGHQY-VXKWHMMOSA-N 0 3 521.643 3.016 50 0 KGAAHN CC[C@@H](SC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccccc3)C(=O)N21)C(=O)NCCCOC ZINC000020643218 553683180 /nfs/dbraw/zinc/68/31/80/553683180.db2.gz JAJPOVYJGKGHQY-FGZHOGPDSA-N 0 3 521.643 3.016 50 0 KGAAHN CC[C@H](SC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccccc3)C(=O)N21)C(=O)NCCCOC ZINC000020643220 553683245 /nfs/dbraw/zinc/68/32/45/553683245.db2.gz JAJPOVYJGKGHQY-YADHBBJMSA-N 0 3 521.643 3.016 50 0 KGAAHN C[C@@H]1CCCCN1S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCCCN3CCc4ccccc4C3)c2c1 ZINC000020686675 553689290 /nfs/dbraw/zinc/68/92/90/553689290.db2.gz GYCBEEARDLAWRF-HXUWFJFHSA-N 0 3 522.671 3.269 50 0 KGAAHN C[C@H]1CCCCN1S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCCCN3CCc4ccccc4C3)c2c1 ZINC000020686679 553689226 /nfs/dbraw/zinc/68/92/26/553689226.db2.gz GYCBEEARDLAWRF-FQEVSTJZSA-N 0 3 522.671 3.269 50 0 KGAAHN COc1ccc(/C=C2\Oc3ccccc3N(CC(=O)NCCN3CCCC3)C2=O)cc1Br ZINC000020732431 553692433 /nfs/dbraw/zinc/69/24/33/553692433.db2.gz YUPVSNSVGJMYKX-JCMHNJIXSA-N 0 3 500.393 3.436 50 0 KGAAHN O=C(c1ccc2c(c1)NC(=O)[C@H](CS(=O)(=O)Cc1ccc(F)cc1)N2)N1CCN(C2CCCCC2)CC1 ZINC000020767972 553697725 /nfs/dbraw/zinc/69/77/25/553697725.db2.gz PTGIHPRAJCDGSD-VWLOTQADSA-N 0 3 528.650 3.264 50 0 KGAAHN O=C(c1ccc2c(c1)NC(=O)[C@@H](CS(=O)(=O)Cc1ccc(F)cc1)N2)N1CCN(C2CCCCC2)CC1 ZINC000020767978 553697732 /nfs/dbraw/zinc/69/77/32/553697732.db2.gz PTGIHPRAJCDGSD-RUZDIDTESA-N 0 3 528.650 3.264 50 0 KGAAHN CCN1CCC[C@@H]1CNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/c2ccccc2F)CC1 ZINC000021648059 553715488 /nfs/dbraw/zinc/71/54/88/553715488.db2.gz ZLZGJQHPXNZUMZ-RQWLHQTBSA-N 0 3 504.628 3.294 50 0 KGAAHN CCN1CCC[C@H]1CNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/c2ccccc2F)CC1 ZINC000021648064 553715549 /nfs/dbraw/zinc/71/55/49/553715549.db2.gz ZLZGJQHPXNZUMZ-ZJVMWOEPSA-N 0 3 504.628 3.294 50 0 KGAAHN CCN1CCN(CCNC(=O)CN(C)c2nn3c(nc(-c4cccc(C)c4)c3NC(C)(C)C)s2)CC1 ZINC000021884002 553720798 /nfs/dbraw/zinc/72/07/98/553720798.db2.gz CDDPUDZLUXIMRG-UHFFFAOYSA-N 0 3 512.728 3.167 50 0 KGAAHN OCCN1CCN(C[C@@H](O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)CC1 ZINC000022798223 553751162 /nfs/dbraw/zinc/75/11/62/553751162.db2.gz WVHKIMWWXXERDR-QGZVFWFLSA-N 0 3 511.258 3.290 50 0 KGAAHN OCCN1CCN(C[C@H](O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)CC1 ZINC000022798230 553751130 /nfs/dbraw/zinc/75/11/30/553751130.db2.gz WVHKIMWWXXERDR-KRWDZBQOSA-N 0 3 511.258 3.290 50 0 KGAAHN COc1ccc(CCNC(=O)CC[C@H]2CN(Cc3ccccc3)CC[C@H]2N2CCN(C)CC2)cc1OC ZINC000022912014 553766423 /nfs/dbraw/zinc/76/64/23/553766423.db2.gz XANMSHLZUJDIKO-RRPNLBNLSA-N 0 3 508.707 3.281 50 0 KGAAHN COc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CCN2CCN(CCO)CC2)cc1 ZINC000022930887 553767765 /nfs/dbraw/zinc/76/77/65/553767765.db2.gz SEVWQVZRKMZFJP-XMMPIXPASA-N 0 3 515.452 3.135 50 0 KGAAHN CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 ZINC000026571964 553819459 /nfs/dbraw/zinc/81/94/59/553819459.db2.gz QWAXKHKRTORLEM-NSVAWXKESA-N 0 3 670.855 3.092 50 0 KGAAHN Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)CSc1nc2c(c(=O)n(Cc3ccccc3Cl)c(=O)n2C)n1C ZINC000029748744 553850133 /nfs/dbraw/zinc/85/01/33/553850133.db2.gz QKSWXWAZXICSEC-NZQKXSOJSA-N 0 3 579.126 3.370 50 0 KGAAHN Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)CSc1nc2c(c(=O)n(Cc3ccccc3Cl)c(=O)n2C)n1C ZINC000029748746 553850142 /nfs/dbraw/zinc/85/01/42/553850142.db2.gz QKSWXWAZXICSEC-REWPJTCUSA-N 0 3 579.126 3.370 50 0 KGAAHN O=C(CC1N=C2c3ccccc3N=C(SCC(=O)N3CCN(c4ccccc4)CC3)N2C1=O)NCc1ccc2c(c1)OCO2 ZINC000029749134 553850993 /nfs/dbraw/zinc/85/09/93/553850993.db2.gz ZTYSBKOQJVEEDB-VWLOTQADSA-N 0 3 610.696 3.162 50 0 KGAAHN O=C(CC1N=C2c3ccccc3N=C(SCC(=O)N3CCN(c4ccccc4)CC3)N2C1=O)NCc1ccc2c(c1)OCO2 ZINC000029749139 553851040 /nfs/dbraw/zinc/85/10/40/553851040.db2.gz ZTYSBKOQJVEEDB-RUZDIDTESA-N 0 3 610.696 3.162 50 0 KGAAHN O=C(NCCN1CCCCCC1)c1ccc2c(c1)NC(=O)[C@H](CS(=O)(=O)Cc1cccc(Br)c1)N2 ZINC000029749687 553852502 /nfs/dbraw/zinc/85/25/02/553852502.db2.gz YRKWWYHSTFQIRY-QHCPKHFHSA-N 0 3 563.518 3.403 50 0 KGAAHN O=C(NCCN1CCCCCC1)c1ccc2c(c1)NC(=O)[C@@H](CS(=O)(=O)Cc1cccc(Br)c1)N2 ZINC000029749689 553852472 /nfs/dbraw/zinc/85/24/72/553852472.db2.gz YRKWWYHSTFQIRY-HSZRJFAPSA-N 0 3 563.518 3.403 50 0 KGAAHN CCN(CC)C(=O)Cn1c2ccccc2c(=O)n(Cc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)c1=O ZINC000029749906 553852828 /nfs/dbraw/zinc/85/28/28/553852828.db2.gz XKHXGQDRRUNGLW-UHFFFAOYSA-N 0 3 581.717 3.474 50 0 KGAAHN CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(C(=O)OCC)cc3)C(=S)N2CCCN2CCN(CC)CC2)cc1 ZINC000029752635 553853996 /nfs/dbraw/zinc/85/39/96/553853996.db2.gz HFFOXGYSNMZOAK-MHZLTWQESA-N 0 3 623.776 3.399 50 0 KGAAHN CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C(=O)OCC)cc3)C(=S)N2CCCN2CCN(CC)CC2)cc1 ZINC000029752636 553853975 /nfs/dbraw/zinc/85/39/75/553853975.db2.gz HFFOXGYSNMZOAK-HHHXNRCGSA-N 0 3 623.776 3.399 50 0 KGAAHN COCCn1c(SCC(=O)NC[C@H](c2ccccc2)N(C)C)nc2sc3c(c2c1=O)CCCC3 ZINC000032636319 553871234 /nfs/dbraw/zinc/87/12/34/553871234.db2.gz RHZHAWKAZJUPTF-LJQANCHMSA-N 0 3 500.690 3.494 50 0 KGAAHN COCCn1c(SCC(=O)NC[C@@H](c2ccccc2)N(C)C)nc2sc3c(c2c1=O)CCCC3 ZINC000032636321 553871274 /nfs/dbraw/zinc/87/12/74/553871274.db2.gz RHZHAWKAZJUPTF-IBGZPJMESA-N 0 3 500.690 3.494 50 0 KGAAHN CN(C)[C@@H](CNC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)c1ccccc1 ZINC000032989057 553886815 /nfs/dbraw/zinc/88/68/15/553886815.db2.gz YAWMZCKLDJDBHO-SANMLTNESA-N 0 3 510.635 3.369 50 0 KGAAHN CN(C)[C@H](CNC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)c1ccccc1 ZINC000032989059 553886804 /nfs/dbraw/zinc/88/68/04/553886804.db2.gz YAWMZCKLDJDBHO-AREMUKBSSA-N 0 3 510.635 3.369 50 0 KGAAHN Cc1ccc(NC(=O)c2nnc(C(=O)N3CCC(CC(=O)NCCN4CCCCCC4)CC3)s2)cc1 ZINC000033024858 553889509 /nfs/dbraw/zinc/88/95/09/553889509.db2.gz WATMEOCIHKQQCQ-UHFFFAOYSA-N 0 3 512.680 3.333 50 0 KGAAHN Cc1ccc(NC(=O)c2nnc(C(=O)N3CCC(CC(=O)NCCN4CCCC[C@H]4C)CC3)s2)cc1 ZINC000033024859 553889440 /nfs/dbraw/zinc/88/94/40/553889440.db2.gz AEEMAMRYKHTSFI-LJQANCHMSA-N 0 3 512.680 3.332 50 0 KGAAHN Cc1ccc(NC(=O)c2nnc(C(=O)N3CCC(CC(=O)NCCN4CCCC[C@@H]4C)CC3)s2)cc1 ZINC000033024860 553889474 /nfs/dbraw/zinc/88/94/74/553889474.db2.gz AEEMAMRYKHTSFI-IBGZPJMESA-N 0 3 512.680 3.332 50 0 KGAAHN O=C(CC1CCN(C(=O)c2nnc(C(=O)Nc3cccc(Cl)c3)s2)CC1)NCCN1CCCCC1 ZINC000033024892 553889488 /nfs/dbraw/zinc/88/94/88/553889488.db2.gz OITSEEZWGNLTCF-UHFFFAOYSA-N 0 3 519.071 3.288 50 0 KGAAHN O=C(CC1CCN(C(=O)c2nnc(C(=O)Nc3ccc(Cl)cc3)s2)CC1)NCCN1CCCCC1 ZINC000033025058 553890358 /nfs/dbraw/zinc/89/03/58/553890358.db2.gz DHEZXRBTUBXISE-UHFFFAOYSA-N 0 3 519.071 3.288 50 0 KGAAHN CCN1CCN(CCCNC(=O)c2cccc(NC(=O)c3nnc(COc4ccccc4)s3)c2)CC1 ZINC000033027257 553891026 /nfs/dbraw/zinc/89/10/26/553891026.db2.gz DVUNVPJRQSNGPC-UHFFFAOYSA-N 0 3 508.648 3.127 50 0 KGAAHN CCN1CCN(CCCNC(=O)c2ccc(NC(=O)c3nnc(COc4ccccc4)s3)cc2)CC1 ZINC000033027995 553891125 /nfs/dbraw/zinc/89/11/25/553891125.db2.gz HCWRXKJPIYRXKZ-UHFFFAOYSA-N 0 3 508.648 3.127 50 0 KGAAHN COc1ccc(OCc2nnc(C(=O)Nc3ccc(C(=O)NCCN4CCCC4)cc3)s2)cc1OC ZINC000033032036 553891678 /nfs/dbraw/zinc/89/16/78/553891678.db2.gz SGEZHEPRDLUNEP-UHFFFAOYSA-N 0 3 511.604 3.212 50 0 KGAAHN CCN1CCC[C@@H]1CNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/c2ccc(F)cc2F)CC1 ZINC000033059055 553905126 /nfs/dbraw/zinc/90/51/26/553905126.db2.gz CCAHHCZVQYLNCV-WFNSPDMASA-N 0 3 522.618 3.433 50 0 KGAAHN CCN1CCC[C@H]1CNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/c2ccc(F)cc2F)CC1 ZINC000033059056 553905158 /nfs/dbraw/zinc/90/51/58/553905158.db2.gz CCAHHCZVQYLNCV-OEAKIKGJSA-N 0 3 522.618 3.433 50 0 KGAAHN Cc1noc(/C=C/c2ccc(F)cc2F)c1S(=O)(=O)N1CCC(C(=O)NCCN2CCCC2)CC1 ZINC000033059078 553905099 /nfs/dbraw/zinc/90/50/99/553905099.db2.gz XIOLDVOPKDODBE-FNORWQNLSA-N 0 3 508.591 3.044 50 0 KGAAHN Cc1nn(CCCC(=O)NCCN2CCCC[C@H]2C)c(=O)c2c1nn(-c1ccccc1)c2-n1cccc1 ZINC000033261393 553916345 /nfs/dbraw/zinc/91/63/45/553916345.db2.gz JMYFLVVQJAVSQU-OAQYLSRUSA-N 0 3 501.635 3.452 50 0 KGAAHN Cc1nn(CCCC(=O)NCCN2CCCC[C@@H]2C)c(=O)c2c1nn(-c1ccccc1)c2-n1cccc1 ZINC000033261394 553916235 /nfs/dbraw/zinc/91/62/35/553916235.db2.gz JMYFLVVQJAVSQU-NRFANRHFSA-N 0 3 501.635 3.452 50 0 KGAAHN O=C(CCn1c(=O)c2ccccc2n(CC(=O)NCCC2=CCCCC2)c1=O)NC1CCN(Cc2ccccc2)CC1 ZINC000033356049 553938602 /nfs/dbraw/zinc/93/86/02/553938602.db2.gz LMPFVUAKGGRPEM-UHFFFAOYSA-N 0 3 571.722 3.341 50 0 KGAAHN CN(C)c1nc(N2CCN(C3CCCCC3)CC2)nc2c1CN(S(=O)(=O)c1cccc(Cl)c1)CC2 ZINC000034676885 553983303 /nfs/dbraw/zinc/98/33/03/553983303.db2.gz IXMGZKIZLDPGCU-UHFFFAOYSA-N 0 3 519.115 3.398 50 0 KGAAHN O=C(NCCN1CCCC1)[C@H](CN(Cc1ccc2c(c1)OCO2)C[C@@H]1CCCO1)Oc1ccccc1F ZINC000034708258 553994529 /nfs/dbraw/zinc/99/45/29/553994529.db2.gz YXBOXFZQKMGSAA-CUNXSJBXSA-N 0 3 513.610 3.195 50 0 KGAAHN O=C(NCCN1CCCC1)[C@@H](CN(Cc1ccc2c(c1)OCO2)C[C@@H]1CCCO1)Oc1ccccc1F ZINC000034708259 553994430 /nfs/dbraw/zinc/99/44/30/553994430.db2.gz YXBOXFZQKMGSAA-WXVAWEFUSA-N 0 3 513.610 3.195 50 0 KGAAHN CN(C)c1nc(N2CCN(C3CCCCC3)CC2)nc2c1CN(S(=O)(=O)c1ccc(Cl)cc1)CC2 ZINC000034756694 553999474 /nfs/dbraw/zinc/99/94/74/553999474.db2.gz TXXHIVRLPOSTON-UHFFFAOYSA-N 0 3 519.115 3.398 50 0 KGAAHN CN(C)CCN(Cc1ccccc1)C(=O)CN1CC2=C(C1=O)[C@H](c1ccccc1C(F)(F)F)NC(=O)N2C ZINC000034792119 554007827 /nfs/dbraw/zinc/00/78/27/554007827.db2.gz WJVZBUCNGVJCSU-DEOSSOPVSA-N 0 3 529.563 3.088 50 0 KGAAHN CN(C)CCN(Cc1ccccc1)C(=O)CN1CC2=C(C1=O)[C@@H](c1ccccc1C(F)(F)F)NC(=O)N2C ZINC000034792120 554007748 /nfs/dbraw/zinc/00/77/48/554007748.db2.gz WJVZBUCNGVJCSU-XMMPIXPASA-N 0 3 529.563 3.088 50 0 KGAAHN CCN1C2=C(C(=O)N(CC(=O)N3CCN(C4CCCC4)CC3)C2)[C@H](c2ccc(Cl)cc2Cl)NC1=O ZINC000034793363 554008553 /nfs/dbraw/zinc/00/85/53/554008553.db2.gz HKMBEGRYKDXPSK-QHCPKHFHSA-N 0 3 520.461 3.263 50 0 KGAAHN CCN1C2=C(C(=O)N(CC(=O)N3CCN(C4CCCC4)CC3)C2)[C@@H](c2ccc(Cl)cc2Cl)NC1=O ZINC000034793365 554008596 /nfs/dbraw/zinc/00/85/96/554008596.db2.gz HKMBEGRYKDXPSK-HSZRJFAPSA-N 0 3 520.461 3.263 50 0 KGAAHN CCN1C2=C(C(=O)N(CCC(=O)NCCN3CCCCC3)C2)[C@H](c2ccc(Cl)cc2Cl)NC1=O ZINC000034793486 554008616 /nfs/dbraw/zinc/00/86/16/554008616.db2.gz SJMGIIAVLYTMQW-QFIPXVFZSA-N 0 3 508.450 3.168 50 0 KGAAHN CCN1C2=C(C(=O)N(CCC(=O)NCCN3CCCCC3)C2)[C@@H](c2ccc(Cl)cc2Cl)NC1=O ZINC000034793489 554008624 /nfs/dbraw/zinc/00/86/24/554008624.db2.gz SJMGIIAVLYTMQW-JOCHJYFZSA-N 0 3 508.450 3.168 50 0 KGAAHN CCN(CC)CCN(CC(=O)N1CCCN(c2ccc(-c3cccc(OC)c3)nn2)CC1)C(=O)C1CCC1 ZINC000035709419 554065892 /nfs/dbraw/zinc/06/58/92/554065892.db2.gz XVGHYYOTQHIMNW-UHFFFAOYSA-N 0 3 522.694 3.161 50 0 KGAAHN CC(=O)N1CCN(C(=O)[C@@H]2Cc3cc(C(F)(F)F)ccc3N3CCN(CCc4ccccc4)C[C@H]23)CC1 ZINC000035871978 554086457 /nfs/dbraw/zinc/08/64/57/554086457.db2.gz KQPCLFDKEKBKET-AOYPEHQESA-N 0 3 514.592 3.302 50 0 KGAAHN CC(=O)N1CCN(C(=O)[C@H]2Cc3cc(C(F)(F)F)ccc3N3CCN(CCc4ccccc4)C[C@H]23)CC1 ZINC000035871979 554086549 /nfs/dbraw/zinc/08/65/49/554086549.db2.gz KQPCLFDKEKBKET-AZGAKELHSA-N 0 3 514.592 3.302 50 0 KGAAHN CC(=O)N1CCN(C(=O)[C@@H]2Cc3cc(C(F)(F)F)ccc3N3CCN(CCOc4ccccc4)C[C@H]23)CC1 ZINC000035872013 554086447 /nfs/dbraw/zinc/08/64/47/554086447.db2.gz NSLZKXNHQBOZDG-AOYPEHQESA-N 0 3 530.591 3.138 50 0 KGAAHN CC(=O)N1CCN(C(=O)[C@H]2Cc3cc(C(F)(F)F)ccc3N3CCN(CCOc4ccccc4)C[C@H]23)CC1 ZINC000035872014 554086429 /nfs/dbraw/zinc/08/64/29/554086429.db2.gz NSLZKXNHQBOZDG-AZGAKELHSA-N 0 3 530.591 3.138 50 0 KGAAHN O=C(NCCN1CCCCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(C(=O)c3ccco3)C[C@@H]12 ZINC000035907972 554092241 /nfs/dbraw/zinc/09/22/41/554092241.db2.gz GHSWTMLHFLHBQJ-UNMCSNQZSA-N 0 3 504.553 3.404 50 0 KGAAHN O=C(NCCN1CCCCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(C(=O)c3ccco3)C[C@@H]12 ZINC000035907973 554092365 /nfs/dbraw/zinc/09/23/65/554092365.db2.gz GHSWTMLHFLHBQJ-IRLDBZIGSA-N 0 3 504.553 3.404 50 0 KGAAHN O=C(NCCN1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CCc3ccccc3)C[C@@H]12 ZINC000035908051 554092262 /nfs/dbraw/zinc/09/22/62/554092262.db2.gz MJNCCEMAUJEBTE-AHWVRZQESA-N 0 3 516.608 3.059 50 0 KGAAHN COc1ccccc1-n1nc(-c2c(C)nc3scc(CC(=O)NCCN4CCCCC4)n3c2=O)cc1C ZINC000035912044 554095945 /nfs/dbraw/zinc/09/59/45/554095945.db2.gz UKXCAUIODKOYRM-UHFFFAOYSA-N 0 3 520.659 3.379 50 0 KGAAHN CCCC[C@@H](CC)C(=O)N1CCN(c2nc(CN(C)CCc3ccc(OC)c(OC)c3)cc(=O)[nH]2)CC1 ZINC000035926311 554099345 /nfs/dbraw/zinc/09/93/45/554099345.db2.gz XEINAVWQASDXOS-JOCHJYFZSA-N 0 3 513.683 3.327 50 0 KGAAHN CCCC[C@H](CC)C(=O)N1CCN(c2nc(CN(C)CCc3ccc(OC)c(OC)c3)cc(=O)[nH]2)CC1 ZINC000035926312 554099222 /nfs/dbraw/zinc/09/92/22/554099222.db2.gz XEINAVWQASDXOS-QFIPXVFZSA-N 0 3 513.683 3.327 50 0 KGAAHN O=C(c1ccccc1Cl)N1CCCN(c2nc(CN3CCN(CCc4ccccc4)CC3)cc(=O)[nH]2)CC1 ZINC000035926593 554100037 /nfs/dbraw/zinc/10/00/37/554100037.db2.gz AJRYKLAKGRILDV-UHFFFAOYSA-N 0 3 535.092 3.136 50 0 KGAAHN O=C(CCC1CCCC1)N1CCCN(c2nc(CN3CCN(CCc4ccccc4)CC3)cc(=O)[nH]2)CC1 ZINC000035926597 554100109 /nfs/dbraw/zinc/10/01/09/554100109.db2.gz DYZVVFGVLSZVHU-UHFFFAOYSA-N 0 3 520.722 3.139 50 0 KGAAHN O=C(c1ccccc1Cl)N1CCCN(c2nc(CN3CC[NH+](C4CCCCC4)CC3)cc(=O)[n-]2)CC1 ZINC000035926698 554100449 /nfs/dbraw/zinc/10/04/49/554100449.db2.gz KMTZNNFRQUWNES-UHFFFAOYSA-N 0 3 513.086 3.226 50 0 KGAAHN COc1ccc(CN(CCN(C)C)C(=O)C2CCC2)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000036008555 554132321 /nfs/dbraw/zinc/13/23/21/554132321.db2.gz LCFYULFCUNUEJY-UHFFFAOYSA-N 0 3 503.621 3.112 50 0 KGAAHN COc1ccc(CN(CCN(C)C)C(=O)NC(C)(C)C)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000036008561 554132370 /nfs/dbraw/zinc/13/23/70/554132370.db2.gz RCNHKLSSMXULSK-UHFFFAOYSA-N 0 3 520.652 3.293 50 0 KGAAHN CCN(CC)CCN(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)cc3)nn2)CC1)C(=O)c1ccco1 ZINC000036073763 554171991 /nfs/dbraw/zinc/17/19/91/554171991.db2.gz JYCLWCHRAKBXHS-UHFFFAOYSA-N 0 3 534.661 3.268 50 0 KGAAHN CCN(CC)CCN(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)cc3)nn2)CC1)C(=O)C1CCC1 ZINC000036073764 554171924 /nfs/dbraw/zinc/17/19/24/554171924.db2.gz WXVRXRNHQIIZHD-UHFFFAOYSA-N 0 3 522.694 3.161 50 0 KGAAHN CCN(CC)CCN(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)cc3)nn2)CC1)C(=O)CC(C)C ZINC000036073765 554171997 /nfs/dbraw/zinc/17/19/97/554171997.db2.gz UAYASWPZUJFZTJ-UHFFFAOYSA-N 0 3 524.710 3.407 50 0 KGAAHN CCN(CC)CCN(CC(=O)N1CCN(c2ccc(-c3cccc(OC)c3)nn2)CC1)C(=O)CC(C)C ZINC000036074027 554172493 /nfs/dbraw/zinc/17/24/93/554172493.db2.gz UQJVXXGSDBTJLG-UHFFFAOYSA-N 0 3 510.683 3.017 50 0 KGAAHN CCN(CC)CCN(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)cc3)nn2)CC1)C(=O)NC(C)(C)C ZINC000036074121 554173021 /nfs/dbraw/zinc/17/30/21/554173021.db2.gz AIYJOJOHSGKEEK-UHFFFAOYSA-N 0 3 539.725 3.343 50 0 KGAAHN CCN(CC)CCN(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)cc3)nn2)CC1)C(=S)NC(C)C ZINC000036074197 554173338 /nfs/dbraw/zinc/17/33/38/554173338.db2.gz GWARHACUQMKUOZ-UHFFFAOYSA-N 0 3 541.766 3.118 50 0 KGAAHN CCN(CC)CCN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)cc3OC)nn2)CC1)C(=O)CC(C)C ZINC000036083292 554175173 /nfs/dbraw/zinc/17/51/73/554175173.db2.gz SHOLXRXXZMCZMD-UHFFFAOYSA-N 0 3 540.709 3.026 50 0 KGAAHN CCN(CC)CCN(CC(=O)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1)C(=O)NC(C)C ZINC000036083329 554175473 /nfs/dbraw/zinc/17/54/73/554175473.db2.gz MJASIUUWWBCDKS-UHFFFAOYSA-N 0 3 513.662 3.083 50 0 KGAAHN CCOC(=O)C1C(CN2CCN(c3cccc(C)c3)[C@H](C)C2)=NC(=O)N[C@@H]1c1cccc(OC)c1OC ZINC000036092192 554177546 /nfs/dbraw/zinc/17/75/46/554177546.db2.gz ZEPGDUXOKIBORH-KBMIEXCESA-N 0 3 508.619 3.394 50 0 KGAAHN CCOC(=O)C1C(CN2CCN(c3cccc(C)c3)[C@H](C)C2)=NC(=O)N[C@H]1c1cccc(OC)c1OC ZINC000036092193 554177592 /nfs/dbraw/zinc/17/75/92/554177592.db2.gz ZEPGDUXOKIBORH-CLOONOSVSA-N 0 3 508.619 3.394 50 0 KGAAHN CCNC(=O)N(CCN1CCCC1)CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC ZINC000036122404 554193874 /nfs/dbraw/zinc/19/38/74/554193874.db2.gz VUGYYHRUNVBUAJ-NRFANRHFSA-N 0 3 500.665 3.389 50 0 KGAAHN CCNC(=O)N(CCN1CCCC1)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC ZINC000036122405 554193824 /nfs/dbraw/zinc/19/38/24/554193824.db2.gz VUGYYHRUNVBUAJ-OAQYLSRUSA-N 0 3 500.665 3.389 50 0 KGAAHN COCCCN(Cc1c(-c2ccc(F)cc2)noc1N1CCOCC1)C[C@H](O)COCc1ccco1 ZINC000036249706 554210182 /nfs/dbraw/zinc/21/01/82/554210182.db2.gz NTRCQVPWCKOIMG-QFIPXVFZSA-N 0 3 503.571 3.327 50 0 KGAAHN COCCCN(Cc1c(-c2ccc(F)cc2)noc1N1CCOCC1)C[C@@H](O)COCc1ccco1 ZINC000036249707 554210156 /nfs/dbraw/zinc/21/01/56/554210156.db2.gz NTRCQVPWCKOIMG-JOCHJYFZSA-N 0 3 503.571 3.327 50 0 KGAAHN O=C(NCCN1CCCCC1)[C@H](C1CCCC1)N1CCN(C(=O)c2cccc(Br)c2)CC1 ZINC000036255047 554210609 /nfs/dbraw/zinc/21/06/09/554210609.db2.gz YRGQIDPRDXYKRQ-QHCPKHFHSA-N 0 3 505.501 3.368 50 0 KGAAHN O=C(NCCN1CCCCC1)[C@@H](C1CCCC1)N1CCN(C(=O)c2cccc(Br)c2)CC1 ZINC000036255048 554210632 /nfs/dbraw/zinc/21/06/32/554210632.db2.gz YRGQIDPRDXYKRQ-HSZRJFAPSA-N 0 3 505.501 3.368 50 0 KGAAHN COc1ccc(-n2nc3nc(N4CCN(CCN(C)C)CC4)nc(-c4cccc(F)c4F)c3c2N)cc1 ZINC000037359950 554235044 /nfs/dbraw/zinc/23/50/44/554235044.db2.gz RYIIOWWNPGLLFG-UHFFFAOYSA-N 0 3 508.577 3.035 50 0 KGAAHN CCc1ccccc1OCC(=O)c1ccc2c(c1)N(Cc1ccc(C(=O)NCCN(C)C)o1)C(=O)CO2 ZINC000037510682 554249001 /nfs/dbraw/zinc/24/90/01/554249001.db2.gz BPLQDZQTVQPPRP-UHFFFAOYSA-N 0 3 505.571 3.321 50 0 KGAAHN CCc1cccc(OCC(=O)c2ccc3c(c2)N(Cc2ccc(C(=O)NCCN(C)C)o2)C(=O)CO3)c1 ZINC000037510971 554249181 /nfs/dbraw/zinc/24/91/81/554249181.db2.gz PZLCNSRXYWVTDU-UHFFFAOYSA-N 0 3 505.571 3.321 50 0 KGAAHN CC[C@@H](C)N(CCC(=O)NCCN1CCCCC1)C(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O ZINC000037578182 554252810 /nfs/dbraw/zinc/25/28/10/554252810.db2.gz FNTXLEWXHVBWGQ-HSZRJFAPSA-N 0 3 522.694 3.162 50 0 KGAAHN CC[C@H](C)N(CCC(=O)NCCN1CCCCC1)C(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O ZINC000037578185 554252785 /nfs/dbraw/zinc/25/27/85/554252785.db2.gz FNTXLEWXHVBWGQ-QHCPKHFHSA-N 0 3 522.694 3.162 50 0 KGAAHN CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2cc3c(cc2s1)OCCO3 ZINC000038144543 554266146 /nfs/dbraw/zinc/26/61/46/554266146.db2.gz DUBLXKGZUATCJI-UHFFFAOYSA-N 0 3 560.698 3.077 50 0 KGAAHN COc1ccc(-c2ccc(C(=O)Nc3cccc(Cn4ncc(N5CCNCC5)cc4=O)c3C)cc2)cn1 ZINC000040917971 554291792 /nfs/dbraw/zinc/29/17/92/554291792.db2.gz IFWGJAXMPXZADJ-UHFFFAOYSA-N 0 3 510.598 3.333 50 0 KGAAHN COc1cc(CNCCCN2CCOCC2)cc(I)c1OCC(=O)Nc1ccc(C)cc1 ZINC000059608410 554410993 /nfs/dbraw/zinc/41/09/93/554410993.db2.gz QDFZYIWNOOTMRC-UHFFFAOYSA-N 0 3 553.441 3.438 50 0 KGAAHN CCOc1cc(CNCCCN2CCOCC2)cc(I)c1OCC(=O)NCc1ccccc1 ZINC000059627036 554415515 /nfs/dbraw/zinc/41/55/15/554415515.db2.gz UEDYHBWOFFZFBE-UHFFFAOYSA-N 0 3 567.468 3.197 50 0 KGAAHN COc1cc(CNCCCN2CCOCC2)cc(I)c1OCC(=O)Nc1ccccc1C ZINC000059630845 554416324 /nfs/dbraw/zinc/41/63/24/554416324.db2.gz BJWMMGDMFRLQOH-UHFFFAOYSA-N 0 3 553.441 3.438 50 0 KGAAHN Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl ZINC000059677159 554423730 /nfs/dbraw/zinc/42/37/30/554423730.db2.gz LAFHARLSRDFFQT-OFNKIYASSA-N 0 3 579.126 3.370 50 0 KGAAHN Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)CSc1nc2c(c(=O)n(Cc3ccccc3Cl)c(=O)n2C)n1C ZINC000059677167 554423708 /nfs/dbraw/zinc/42/37/08/554423708.db2.gz QKSWXWAZXICSEC-OFNKIYASSA-N 0 3 579.126 3.370 50 0 KGAAHN CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2cc3c(cc2s1)OCO3 ZINC000060210031 554503773 /nfs/dbraw/zinc/50/37/73/554503773.db2.gz MYEIYEWOFAITKF-UHFFFAOYSA-N 0 3 546.671 3.035 50 0 KGAAHN CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2cc(OC)c(OC)cc2s1 ZINC000060210110 554503986 /nfs/dbraw/zinc/50/39/86/554503986.db2.gz IWKFFPGCRVPHPR-UHFFFAOYSA-N 0 3 562.714 3.323 50 0 KGAAHN CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2cc(OC)ccc2s1 ZINC000060210150 554504052 /nfs/dbraw/zinc/50/40/52/554504052.db2.gz HOXUJOFRKFWZQM-UHFFFAOYSA-N 0 3 532.688 3.314 50 0 KGAAHN CCOc1ccc(NC(=O)Cn2c3ccccc3c(=O)n(CCC(=O)NC3CCN(Cc4ccccc4)CC3)c2=O)cc1 ZINC000060210820 554504522 /nfs/dbraw/zinc/50/45/22/554504522.db2.gz UOYNIVFXYDKCOW-UHFFFAOYSA-N 0 3 583.689 3.372 50 0 KGAAHN CCO[C@H]1CN(C2CCC(O)(c3ccc4c(c3)OCO4)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1 ZINC000064559635 554512096 /nfs/dbraw/zinc/51/20/96/554512096.db2.gz MZEOSVPWMSEFPW-XYCDVDSTSA-N 0 3 577.600 3.200 50 0 in-vitro KGAAHN Cc1cccc(-c2nc3sc(N(C)CC(=O)NCCCN4CCN(C)CC4)nn3c2NC(C)(C)C)c1 ZINC000064703695 554514011 /nfs/dbraw/zinc/51/40/11/554514011.db2.gz DOISNBKFLXAXBB-UHFFFAOYSA-N 0 3 512.728 3.167 50 0 KGAAHN Cc1ccc(-c2nc3sc(N(C)CC(=O)NCCCN4CCN(C)CC4)nn3c2NC(C)(C)C)cc1 ZINC000064704125 554514553 /nfs/dbraw/zinc/51/45/53/554514553.db2.gz YOPYXRHSRNTFNA-UHFFFAOYSA-N 0 3 512.728 3.167 50 0 KGAAHN CCN1CCN(CCNC(=O)CN(C)c2nn3c(nc(-c4ccc(C)cc4)c3NC(C)(C)C)s2)CC1 ZINC000064704141 554514546 /nfs/dbraw/zinc/51/45/46/554514546.db2.gz IQTHTJDBYWNFEE-UHFFFAOYSA-N 0 3 512.728 3.167 50 0 KGAAHN CCN1CCN(CCCNC(=O)CN(C)c2nn3c(nc(-c4ccccc4)c3NC(C)(C)C)s2)CC1 ZINC000064704453 554514943 /nfs/dbraw/zinc/51/49/43/554514943.db2.gz QSYVMWXIPWRNEW-UHFFFAOYSA-N 0 3 512.728 3.248 50 0 KGAAHN CCOc1ccccc1N1C(=O)[N-]C(=O)C(Cc2ccc(OC)cc2OC)(C[N@H+]2CC3CC(C2)c2cccc(=O)n2C3)C1=O ZINC000070671984 553601460 /nfs/dbraw/zinc/60/14/60/553601460.db2.gz PEVSCFOOQCXDTB-BRGUJNTOSA-N 0 3 600.672 3.195 50 0 biogenic KGAAHN CCOc1ccccc1N1C(=O)[N-]C(=O)C(Cc2ccc(OC)cc2OC)(C[N@@H+]2CC3CC(C2)c2cccc(=O)n2C3)C1=O ZINC000070671984 553601459 /nfs/dbraw/zinc/60/14/59/553601459.db2.gz PEVSCFOOQCXDTB-BRGUJNTOSA-N 0 3 600.672 3.195 50 0 biogenic KGAAHN O=C1[C@@H]2[C@@H]3C[C@@H]([C@@H](O)C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc32)CC1 ZINC000077300583 1060056034 /nfs/dbraw/zinc/05/60/34/1060056034.db2.gz JVTNTCYRWHASTQ-DTBHKWNKSA-N 0 3 508.688 3.227 50 0 KGAAHN Cn1c(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CCC(Cc2ccccc2)CC1 ZINC000079191115 553668034 /nfs/dbraw/zinc/66/80/34/553668034.db2.gz QKYSNDZSMKJQCB-RPBOFIJWSA-N 0 3 514.670 3.327 50 0 biogenic KGAAHN COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C ZINC000084605049 553677729 /nfs/dbraw/zinc/67/77/29/553677729.db2.gz IWMCPJZTADUIFX-UHFFFAOYSA-N 0 3 570.698 3.439 50 0 in-vitro KGAAHN Cn1c(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CC=C(c2ccc(F)cc2)CC1 ZINC000085876788 553689056 /nfs/dbraw/zinc/68/90/56/553689056.db2.gz GKZMRJMHDYDIGH-OFNKIYASSA-N 0 3 516.617 3.300 50 0 biogenic KGAAHN COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C ZINC000096271651 553732005 /nfs/dbraw/zinc/73/20/05/553732005.db2.gz DJNZZLZKAXGMMC-UHFFFAOYSA-N 0 3 543.619 3.414 50 0 in-vitro KGAAHN Cc1ccccc1N1CCN(C[C@@H](O)COc2ccc(OC[C@@H](O)CN3CCN(c4ccccc4C)CC3)cc2)CC1 ZINC000097944199 553769034 /nfs/dbraw/zinc/76/90/34/553769034.db2.gz UFMXKSSLKOBCSH-RNPORBBMSA-N 0 3 574.766 3.427 50 0 KGAAHN Cc1ccccc1N1CCN(C[C@@H](O)COc2ccc(OC[C@H](O)CN3CCN(c4ccccc4C)CC3)cc2)CC1 ZINC000097944200 553769056 /nfs/dbraw/zinc/76/90/56/553769056.db2.gz UFMXKSSLKOBCSH-LOYHVIPDSA-N 0 3 574.766 3.427 50 0 KGAAHN Cc1ccccc1N1CCN(C[C@H](O)COc2ccc(OC[C@@H](O)CN3CCN(c4ccccc4C)CC3)cc2)CC1 ZINC000097944201 553769075 /nfs/dbraw/zinc/76/90/75/553769075.db2.gz UFMXKSSLKOBCSH-KYJUHHDHSA-N 0 3 574.766 3.427 50 0 KGAAHN CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(=O)OC)CC(C)(C)NC4(C)C)cc2)CC1 ZINC000097963588 553892018 /nfs/dbraw/zinc/89/20/18/553892018.db2.gz JZGLHFIFESORHS-UHFFFAOYSA-N 0 3 592.740 3.409 50 0 KGAAHN COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CC(C)(C)NC3(C)C)cc1 ZINC000097963590 553891991 /nfs/dbraw/zinc/89/19/91/553891991.db2.gz QZAODXKBQPDTKF-UHFFFAOYSA-N 0 3 567.730 3.230 50 0 KGAAHN O[C@@H](COc1ccccc1)CN(CCN(C[C@H](O)COc1ccccc1)C[C@H](O)COc1ccccc1)C[C@H](O)COc1ccccc1 ZINC000098003545 554055166 /nfs/dbraw/zinc/05/51/66/554055166.db2.gz HCUDPSKBBAXQAJ-GZXHTMMISA-N 0 3 660.808 3.350 50 0 KGAAHN O[C@H](COc1ccccc1)CN(CCN(C[C@H](O)COc1ccccc1)C[C@H](O)COc1ccccc1)C[C@H](O)COc1ccccc1 ZINC000098003546 554055060 /nfs/dbraw/zinc/05/50/60/554055060.db2.gz HCUDPSKBBAXQAJ-CUPIEXAXSA-N 0 3 660.808 3.350 50 0 KGAAHN O[C@@H](COc1ccccc1)CN(CCN(C[C@@H](O)COc1ccccc1)C[C@H](O)COc1ccccc1)C[C@H](O)COc1ccccc1 ZINC000098003547 554055144 /nfs/dbraw/zinc/05/51/44/554055144.db2.gz HCUDPSKBBAXQAJ-WKKVWOBLSA-N 0 3 660.808 3.350 50 0 KGAAHN CCOC(=O)c1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(OCC)cc3)N(CCCN3CCC(C(N)=O)CC3)C2=S)cc1 ZINC000098005927 554059593 /nfs/dbraw/zinc/05/95/93/554059593.db2.gz OPAFBWLGTFEJCF-AREMUKBSSA-N 0 3 609.749 3.180 50 0 KGAAHN CCOC(=O)c1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(OCC)cc3)N(CCCN3CCC(C(N)=O)CC3)C2=S)cc1 ZINC000098005928 554059569 /nfs/dbraw/zinc/05/95/69/554059569.db2.gz OPAFBWLGTFEJCF-SANMLTNESA-N 0 3 609.749 3.180 50 0 KGAAHN COc1cccc(C(=O)N2[C@H](C(=O)NCCN(C)C)COC23CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC3)c1 ZINC000098014986 554094535 /nfs/dbraw/zinc/09/45/35/554094535.db2.gz NWOKPHZCTCLGFP-QHCPKHFHSA-N 0 3 563.482 3.153 50 0 KGAAHN COc1cccc(C(=O)N2[C@@H](C(=O)NCCN(C)C)COC23CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC3)c1 ZINC000098014987 554094469 /nfs/dbraw/zinc/09/44/69/554094469.db2.gz NWOKPHZCTCLGFP-HSZRJFAPSA-N 0 3 563.482 3.153 50 0 KGAAHN CN(CCO)C[C@H](O)Cn1c2ccc(I)cc2c2cc(I)ccc21 ZINC000098048129 554159753 /nfs/dbraw/zinc/15/97/53/554159753.db2.gz RJSKBBOJOKMQOC-AWEZNQCLSA-N 0 3 550.178 3.289 50 0 KGAAHN CN(CCO)C[C@@H](O)Cn1c2ccc(I)cc2c2cc(I)ccc21 ZINC000098048130 554159907 /nfs/dbraw/zinc/15/99/07/554159907.db2.gz RJSKBBOJOKMQOC-CQSZACIVSA-N 0 3 550.178 3.289 50 0 KGAAHN O[C@@H](Cn1c2ccccc2nc1C(F)(F)F)CN1CCN(C[C@H](O)Cn2c3ccccc3nc2C(F)(F)F)CC1 ZINC000098048154 554160162 /nfs/dbraw/zinc/16/01/62/554160162.db2.gz BYNFJCKUSSLWES-HDICACEKSA-N 0 3 570.538 3.463 50 0 KGAAHN O=C1C[C@@H](N2CCC(C3CCN([C@H]4CC(=O)N(c5ccccc5)C4=O)CC3)CC2)C(=O)N1c1ccccc1 ZINC000100204084 554247425 /nfs/dbraw/zinc/24/74/25/554247425.db2.gz BLYAALBYUKFIRH-WMPKNSHKSA-N 0 3 514.626 3.075 50 0 KGAAHN Cc1c2c(=O)n(-c3ccccc3)nc-2c2c(n1CCCN1CCOCC1)OC(=O)CC2C(=O)Nc1ccccc1 ZINC000100432826 554392427 /nfs/dbraw/zinc/39/24/27/554392427.db2.gz YSCOTVJDKCHUSK-QHCPKHFHSA-N 0 3 541.608 3.201 50 0 KGAAHN Cc1c2c(=O)n(-c3ccccc3)nc-2c2c(n1CCCN1CCOCC1)OC(=O)CC2C(=O)Nc1ccccc1 ZINC000100432827 554392450 /nfs/dbraw/zinc/39/24/50/554392450.db2.gz YSCOTVJDKCHUSK-HSZRJFAPSA-N 0 3 541.608 3.201 50 0 KGAAHN O=C1[C@@H]2CC=C(Cl)C[C@@H]2C(=O)N1CCCCN1CCN(CCCCN2C(=O)[C@@H]3CC=C(Cl)C[C@@H]3C2=O)CC1 ZINC000100729712 554459314 /nfs/dbraw/zinc/45/93/14/554459314.db2.gz RDYNLGDFVJMISN-LWSSLDFYSA-N 0 3 565.542 3.200 50 0 KGAAHN O=C1[C@@H]2CC=C(Cl)C[C@@H]2C(=O)N1CCCCN1CCN(CCCCN2C(=O)[C@H]3CC=C(Cl)C[C@@H]3C2=O)CC1 ZINC000100729715 554459436 /nfs/dbraw/zinc/45/94/36/554459436.db2.gz RDYNLGDFVJMISN-KIHHCIJBSA-N 0 3 565.542 3.200 50 0 KGAAHN O=C1[C@@H]2CC=C(Cl)C[C@H]2C(=O)N1CCCCN1CCN(CCCCN2C(=O)[C@@H]3CC=C(Cl)C[C@@H]3C2=O)CC1 ZINC000100729717 554459365 /nfs/dbraw/zinc/45/93/65/554459365.db2.gz RDYNLGDFVJMISN-YCAMKHIRSA-N 0 3 565.542 3.200 50 0 KGAAHN O=C1[C@@H]2CC=C(Cl)C[C@@H]2C(=O)N1CCCCN1CCN(CCCCN2C(=O)[C@@H]3CC(Cl)=CC[C@@H]3C2=O)CC1 ZINC000100729720 554459430 /nfs/dbraw/zinc/45/94/30/554459430.db2.gz RDYNLGDFVJMISN-NVPYSNMXSA-N 0 3 565.542 3.200 50 0 KGAAHN CC(=O)Oc1ccc(N2C(=O)C3=C(C(O)n4nnc5ccccc54)N4c5ccccc5C=C[C@H]4C3C2=O)cc1 ZINC000100852474 554492824 /nfs/dbraw/zinc/49/28/24/554492824.db2.gz HBMOWCNXOACRIR-ASDGIDEWSA-N 0 3 519.517 3.087 50 0 KGAAHN O=C(CCn1c(=O)c2ccccc2n(CC(=O)NCc2ccccc2Cl)c1=O)NC1CCN(Cc2ccccc2)CC1 ZINC000100852568 554492767 /nfs/dbraw/zinc/49/27/67/554492767.db2.gz QTFKISJAMVGUNK-UHFFFAOYSA-N 0 3 588.108 3.304 50 0 KGAAHN CC(=O)c1ccc(N2C(=O)C3=C(C(O)n4nnc5ccccc54)N4c5ccccc5C=C[C@H]4C3C2=O)cc1 ZINC000100869028 554497481 /nfs/dbraw/zinc/49/74/81/554497481.db2.gz XPHRLBUFNSRYCN-ASDGIDEWSA-N 0 3 503.518 3.364 50 0 KGAAHN CN(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC(C)(C)NC3(C)C)cc1 ZINC000100911031 554517555 /nfs/dbraw/zinc/51/75/55/554517555.db2.gz QCIGODYCRXZSSC-INIZCTEOSA-N 0 3 534.704 3.058 50 0 KGAAHN CN(C[C@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC(C)(C)NC3(C)C)cc1 ZINC000100911033 554517549 /nfs/dbraw/zinc/51/75/49/554517549.db2.gz QCIGODYCRXZSSC-MRXNPFEDSA-N 0 3 534.704 3.058 50 0 KGAAHN CCN(CC)CCN(CC(=O)N1CCN(c2ccc(-c3cccc(OC)c3)nn2)CC1)C(=O)c1ccc2c(c1)OCO2 ZINC000101093313 554583295 /nfs/dbraw/zinc/58/32/95/554583295.db2.gz RMILMSKECHATPN-UHFFFAOYSA-N 0 3 574.682 3.014 50 0 KGAAHN CCN(CC)CCN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)c(OC)c3)nn2)CC1)C(=O)c1cccc(OC)c1 ZINC000101093446 554583569 /nfs/dbraw/zinc/58/35/69/554583569.db2.gz DOFOEJNPQFHMBW-UHFFFAOYSA-N 0 3 590.725 3.302 50 0 KGAAHN CCN(CC)CCN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)c(OC)c3)nn2)CC1)C(=O)c1ccc(OC)cc1 ZINC000101093462 554583564 /nfs/dbraw/zinc/58/35/64/554583564.db2.gz FKELTQBXISLGBM-UHFFFAOYSA-N 0 3 590.725 3.302 50 0 KGAAHN CCN(CC)CCN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)cc3OC)nn2)CC1)C(=O)c1cccc(OC)c1 ZINC000101095192 554584393 /nfs/dbraw/zinc/58/43/93/554584393.db2.gz YNZTXSAQIZOKFC-UHFFFAOYSA-N 0 3 590.725 3.302 50 0 KGAAHN CCN1CCN(CCN2C(=O)[C@H]3[C@@H](C(=O)Nc4cc(Cl)cc(Cl)c4)[C@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)CC1 ZINC000101202501 554673133 /nfs/dbraw/zinc/67/31/33/554673133.db2.gz HMVIGEPJFCBGAK-URAJONJJSA-N 0 3 604.579 3.169 50 0 biogenic KGAAHN CCN1CCN(CCN2C(=O)[C@H]3[C@@H](C(=O)Nc4cc(Cl)cc(Cl)c4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)CC1 ZINC000101202505 554673141 /nfs/dbraw/zinc/67/31/41/554673141.db2.gz HMVIGEPJFCBGAK-SJNNHYBDSA-N 0 3 604.579 3.169 50 0 biogenic KGAAHN CCN1CCN(CCN2C(=O)[C@H]3[C@@H](C(=O)Nc4ccc(Cl)c(Cl)c4)[C@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)CC1 ZINC000101202906 554673468 /nfs/dbraw/zinc/67/34/68/554673468.db2.gz NLSIQFRYUNRCKU-URAJONJJSA-N 0 3 604.579 3.169 50 0 biogenic KGAAHN CCN1CCN(CCN2C(=O)[C@H]3[C@@H](C(=O)Nc4ccc(Cl)c(Cl)c4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)CC1 ZINC000101202911 554673422 /nfs/dbraw/zinc/67/34/22/554673422.db2.gz NLSIQFRYUNRCKU-SJNNHYBDSA-N 0 3 604.579 3.169 50 0 biogenic KGAAHN CCOC(=O)c1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(CCCN3CCN(CC)CC3)C2=S)cc1 ZINC000101216337 554683349 /nfs/dbraw/zinc/68/33/49/554683349.db2.gz ABCUITZXCFTYMT-RUZDIDTESA-N 0 3 569.703 3.361 50 0 KGAAHN CCOC(=O)c1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(CCCN3CCN(CC)CC3)C2=S)cc1 ZINC000101216340 554683432 /nfs/dbraw/zinc/68/34/32/554683432.db2.gz ABCUITZXCFTYMT-VWLOTQADSA-N 0 3 569.703 3.361 50 0 KGAAHN CCOC(=O)c1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(OC)cc3)N(CCCN3CCN(CC)CC3)C2=S)cc1 ZINC000101216371 554683464 /nfs/dbraw/zinc/68/34/64/554683464.db2.gz UHVCFVDVCKLLMC-AREMUKBSSA-N 0 3 581.739 3.230 50 0 KGAAHN CCOC(=O)c1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(OC)cc3)N(CCCN3CCN(CC)CC3)C2=S)cc1 ZINC000101216374 554683356 /nfs/dbraw/zinc/68/33/56/554683356.db2.gz UHVCFVDVCKLLMC-SANMLTNESA-N 0 3 581.739 3.230 50 0 KGAAHN CCN1CCN(CCCN2C(=S)N(c3ccc(OC)cc3)C(=O)[C@H]2CC(=O)Nc2ccc(OC)cc2)CC1 ZINC000101216396 554683458 /nfs/dbraw/zinc/68/34/58/554683458.db2.gz DTDVWBSMHPLAME-RUZDIDTESA-N 0 3 539.702 3.062 50 0 KGAAHN CCN1CCN(CCCN2C(=S)N(c3ccc(OC)cc3)C(=O)[C@@H]2CC(=O)Nc2ccc(OC)cc2)CC1 ZINC000101216400 554683451 /nfs/dbraw/zinc/68/34/51/554683451.db2.gz DTDVWBSMHPLAME-VWLOTQADSA-N 0 3 539.702 3.062 50 0 KGAAHN CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2CCCN2CCN(CC)CC2)cc1 ZINC000101216416 554683667 /nfs/dbraw/zinc/68/36/67/554683667.db2.gz RONPPAPRHQFSSL-AREMUKBSSA-N 0 3 581.739 3.230 50 0 KGAAHN CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2CCCN2CCN(CC)CC2)cc1 ZINC000101216420 554683629 /nfs/dbraw/zinc/68/36/29/554683629.db2.gz RONPPAPRHQFSSL-SANMLTNESA-N 0 3 581.739 3.230 50 0 KGAAHN CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2CCCN2CCN(CC)CC2)cc1 ZINC000101216698 554684336 /nfs/dbraw/zinc/68/43/36/554684336.db2.gz DGXQRXHOPMPSNZ-AREMUKBSSA-N 0 3 553.729 3.452 50 0 KGAAHN CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2CCCN2CCN(CC)CC2)cc1 ZINC000101216702 554684228 /nfs/dbraw/zinc/68/42/28/554684228.db2.gz DGXQRXHOPMPSNZ-SANMLTNESA-N 0 3 553.729 3.452 50 0 KGAAHN CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2CCCN2CCN(CC)CC2)cc1 ZINC000101216732 554684542 /nfs/dbraw/zinc/68/45/42/554684542.db2.gz KOVFUOIPMMXCNY-RUZDIDTESA-N 0 3 551.713 3.222 50 0 KGAAHN CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2CCCN2CCN(CC)CC2)cc1 ZINC000101216736 554684576 /nfs/dbraw/zinc/68/45/76/554684576.db2.gz KOVFUOIPMMXCNY-VWLOTQADSA-N 0 3 551.713 3.222 50 0 KGAAHN CCN1CCC[C@H]1CNC(=O)[C@]1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(OC)cc1OC ZINC000101232710 554689568 /nfs/dbraw/zinc/68/95/68/554689568.db2.gz XGMFRDMPEJCYLO-UPCLLVRISA-N 0 3 533.423 3.264 50 0 KGAAHN CCN1CCN(CCCNC(=O)[C@@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@@H]2c2ccc(SC)cc2)CC1 ZINC000101268161 554699727 /nfs/dbraw/zinc/69/97/27/554699727.db2.gz ZLHCUCPYBXEDKX-KAYWLYCHSA-N 0 3 540.730 3.480 50 0 KGAAHN CCN1CCN(CCCNC(=O)[C@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@@H]2c2ccc(SC)cc2)CC1 ZINC000101268162 554699792 /nfs/dbraw/zinc/69/97/92/554699792.db2.gz ZLHCUCPYBXEDKX-RRPNLBNLSA-N 0 3 540.730 3.480 50 0 KGAAHN CCN1CCN(CCCNC(=O)[C@@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@H]2c2ccc(SC)cc2)CC1 ZINC000101268163 554699744 /nfs/dbraw/zinc/69/97/44/554699744.db2.gz ZLHCUCPYBXEDKX-SXOMAYOGSA-N 0 3 540.730 3.480 50 0 KGAAHN CCN1CCN(CCCNC(=O)[C@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@H]2c2ccc(SC)cc2)CC1 ZINC000101268165 554699735 /nfs/dbraw/zinc/69/97/35/554699735.db2.gz ZLHCUCPYBXEDKX-SVBPBHIXSA-N 0 3 540.730 3.480 50 0 KGAAHN Cc1cc(NC(=O)Cn2c3ccccc3c(=O)n(Cc3ccc(C(=O)NC4CCN(Cc5ccccc5)CC4)cc3)c2=O)n[nH]1 ZINC000101330357 554731217 /nfs/dbraw/zinc/73/12/17/554731217.db2.gz SNWIZEPLUDEHSS-UHFFFAOYSA-N 0 3 605.699 3.276 50 0 KGAAHN C[C@@H]1C[C@H](C)CN(C(=O)Cn2c3ccccc3c(=O)n(CCCC(=O)NC3CCN(Cc4ccccc4)CC3)c2=O)C1 ZINC000101330621 554731241 /nfs/dbraw/zinc/73/12/41/554731241.db2.gz MCGHKDBIWTUTPX-PLQXJYEYSA-N 0 3 573.738 3.229 50 0 KGAAHN C[C@H]1C[C@H](C)CN(C(=O)Cn2c3ccccc3c(=O)n(CCCC(=O)NC3CCN(Cc4ccccc4)CC3)c2=O)C1 ZINC000101330623 554731324 /nfs/dbraw/zinc/73/13/24/554731324.db2.gz MCGHKDBIWTUTPX-DQEYMECFSA-N 0 3 573.738 3.229 50 0 KGAAHN C[C@@H]1C[C@@H](C)CN(C(=O)Cn2c3ccccc3c(=O)n(CCCC(=O)NC3CCN(Cc4ccccc4)CC3)c2=O)C1 ZINC000101330625 554731313 /nfs/dbraw/zinc/73/13/13/554731313.db2.gz MCGHKDBIWTUTPX-JWQCQUIFSA-N 0 3 573.738 3.229 50 0 KGAAHN O=C(CC1N=C2c3ccccc3N=C(SCC(=O)N3CCN(c4ccccc4)CC3)N2C1=O)NCc1cccs1 ZINC000101385318 554749410 /nfs/dbraw/zinc/74/94/10/554749410.db2.gz LVKRGLIEMXNWII-XMMPIXPASA-N 0 3 572.716 3.495 50 0 KGAAHN O=C(CC1N=C2c3ccccc3N=C(SCC(=O)N3CCN(c4ccccc4)CC3)N2C1=O)NCc1cccs1 ZINC000101385322 554749465 /nfs/dbraw/zinc/74/94/65/554749465.db2.gz LVKRGLIEMXNWII-DEOSSOPVSA-N 0 3 572.716 3.495 50 0 KGAAHN CCCCNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)N3CCN(c4ccccc4)CC3)N2C1=O ZINC000101385369 554749454 /nfs/dbraw/zinc/74/94/54/554749454.db2.gz XRXSCBRJUQWTTE-HSZRJFAPSA-N 0 3 532.670 3.034 50 0 KGAAHN CCCCNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)N3CCN(c4ccccc4)CC3)N2C1=O ZINC000101385372 554749446 /nfs/dbraw/zinc/74/94/46/554749446.db2.gz XRXSCBRJUQWTTE-QHCPKHFHSA-N 0 3 532.670 3.034 50 0 KGAAHN COc1ccccc1CNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)N3CCN(c4ccccc4)CC3)N2C1=O ZINC000101385440 554749460 /nfs/dbraw/zinc/74/94/60/554749460.db2.gz YTJUPLDKCMOJKL-AREMUKBSSA-N 0 3 596.713 3.442 50 0 KGAAHN COc1ccccc1CNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)N3CCN(c4ccccc4)CC3)N2C1=O ZINC000101385443 554749421 /nfs/dbraw/zinc/74/94/21/554749421.db2.gz YTJUPLDKCMOJKL-SANMLTNESA-N 0 3 596.713 3.442 50 0 KGAAHN O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)N3CCN(c4ccccc4)CC3)C(=O)N21)NCc1ccco1 ZINC000101385739 554750145 /nfs/dbraw/zinc/75/01/45/554750145.db2.gz CLBLUMGDQCCFGK-XMMPIXPASA-N 0 3 556.648 3.027 50 0 KGAAHN O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)N3CCN(c4ccccc4)CC3)C(=O)N21)NCc1ccco1 ZINC000101385744 554750227 /nfs/dbraw/zinc/75/02/27/554750227.db2.gz CLBLUMGDQCCFGK-DEOSSOPVSA-N 0 3 556.648 3.027 50 0 KGAAHN CC[C@@H](C)NC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)N3CCN(c4ccccc4)CC3)C(=O)N21 ZINC000101385788 554750186 /nfs/dbraw/zinc/75/01/86/554750186.db2.gz MRUWBHGTOXJEKG-AUSIDOKSSA-N 0 3 532.670 3.032 50 0 KGAAHN CC[C@H](C)NC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)N3CCN(c4ccccc4)CC3)C(=O)N21 ZINC000101385792 554750213 /nfs/dbraw/zinc/75/02/13/554750213.db2.gz MRUWBHGTOXJEKG-WMZHIEFXSA-N 0 3 532.670 3.032 50 0 KGAAHN CC[C@@H](C)NC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)N3CCN(c4ccccc4)CC3)C(=O)N21 ZINC000101385795 554750281 /nfs/dbraw/zinc/75/02/81/554750281.db2.gz MRUWBHGTOXJEKG-XXBNENTESA-N 0 3 532.670 3.032 50 0 KGAAHN CC[C@H](C)NC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)N3CCN(c4ccccc4)CC3)C(=O)N21 ZINC000101385798 554750161 /nfs/dbraw/zinc/75/01/61/554750161.db2.gz MRUWBHGTOXJEKG-CVDCTZTESA-N 0 3 532.670 3.032 50 0 KGAAHN O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)N3CCN(c4ccccc4)CC3)C(=O)N21)N1CCN(c2ccccc2)CC1 ZINC000101385817 554750510 /nfs/dbraw/zinc/75/05/10/554750510.db2.gz VSGCDFNWDCQFAN-GDLZYMKVSA-N 0 3 621.767 3.466 50 0 KGAAHN O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)N3CCN(c4ccccc4)CC3)C(=O)N21)N1CCN(c2ccccc2)CC1 ZINC000101385822 554750470 /nfs/dbraw/zinc/75/04/70/554750470.db2.gz VSGCDFNWDCQFAN-LJAQVGFWSA-N 0 3 621.767 3.466 50 0 KGAAHN COc1ccc(NC(=O)C2(N(C(=O)CN3C[C@H](c4ccccc4)NC3=S)C3CC3)CCN(C)CC2)c(OC)c1 ZINC000101386723 554752801 /nfs/dbraw/zinc/75/28/01/554752801.db2.gz XHNQEXBBMAAPJW-XMMPIXPASA-N 0 3 551.713 3.029 50 0 KGAAHN COc1ccc(NC(=O)C2(N(C(=O)CN3C[C@@H](c4ccccc4)NC3=S)C3CC3)CCN(C)CC2)c(OC)c1 ZINC000101386725 554752827 /nfs/dbraw/zinc/75/28/27/554752827.db2.gz XHNQEXBBMAAPJW-DEOSSOPVSA-N 0 3 551.713 3.029 50 0 KGAAHN CCOC(=O)c1ccc(N2N=C(C)[C@]3(Cc4cc(C(F)(F)F)ccc4N4CCN(CCO)C[C@@H]43)C2=O)cc1 ZINC000101391623 554755210 /nfs/dbraw/zinc/75/52/10/554755210.db2.gz BTODOKUVNWTBCC-BVAGGSTKSA-N 0 3 530.547 3.330 50 0 KGAAHN CCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4cc(C(F)(F)F)ccc4N4CCN(CCO)C[C@@H]43)C2=O)cc1 ZINC000101391626 554755180 /nfs/dbraw/zinc/75/51/80/554755180.db2.gz BTODOKUVNWTBCC-ZEQKJWHPSA-N 0 3 530.547 3.330 50 0 KGAAHN CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCN(Cc5ccccc5)CC4)CC3)cc2C[C@H]1C ZINC000101420483 554766939 /nfs/dbraw/zinc/76/69/39/554766939.db2.gz CPQFSJLFDJLZBE-OAQYLSRUSA-N 0 3 538.714 3.166 50 0 KGAAHN CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCN(Cc5ccccc5)CC4)CC3)cc2C[C@@H]1C ZINC000101420484 554766929 /nfs/dbraw/zinc/76/69/29/554766929.db2.gz CPQFSJLFDJLZBE-NRFANRHFSA-N 0 3 538.714 3.166 50 0 KGAAHN O=C(NC1CCN(Cc2ccccc2)CC1)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc21 ZINC000101430038 554770049 /nfs/dbraw/zinc/77/00/49/554770049.db2.gz RXKDYOTXAZDRNP-DEOSSOPVSA-N 0 3 535.695 3.362 50 0 KGAAHN O=C(NC1CCN(Cc2ccccc2)CC1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc21 ZINC000101430040 554770043 /nfs/dbraw/zinc/77/00/43/554770043.db2.gz RXKDYOTXAZDRNP-XMMPIXPASA-N 0 3 535.695 3.362 50 0 KGAAHN CC(=O)N1CCCc2cc(S(=O)(=O)N3CCC(C(=O)NC4CCN(Cc5ccccc5)CC4)CC3)ccc21 ZINC000101438620 554772501 /nfs/dbraw/zinc/77/25/01/554772501.db2.gz KKHFEZOBGOSDTM-UHFFFAOYSA-N 0 3 538.714 3.167 50 0 KGAAHN CCn1cc(C(=O)NCCN2CCCCCC2)c(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21 ZINC000101448380 554774988 /nfs/dbraw/zinc/77/49/88/554774988.db2.gz LHNMPBWSVGEMHI-UHFFFAOYSA-N 0 3 536.698 3.374 50 0 KGAAHN CCN1CCN(CCNC(=O)c2ccc3c(c2)N(Cc2cccc(C)c2)C(=O)c2ccccc2S3(=O)=O)CC1 ZINC000101456072 554777208 /nfs/dbraw/zinc/77/72/08/554777208.db2.gz JNCVYDJSDQUGRW-UHFFFAOYSA-N 0 3 546.693 3.356 50 0 KGAAHN CCN1CCN(CCNC(=O)c2ccc3c(c2)N(Cc2ccccc2)C(=O)c2ccccc2S3(=O)=O)CC1 ZINC000101457035 554777868 /nfs/dbraw/zinc/77/78/68/554777868.db2.gz GYBJWQJYUPWENE-UHFFFAOYSA-N 0 3 532.666 3.047 50 0 KGAAHN CCN(CC)CCN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)cc3OC)nn2)CC1)C(=O)c1ccccc1F ZINC000101642767 554814699 /nfs/dbraw/zinc/81/46/99/554814699.db2.gz VTPPEFSLVSJQCS-UHFFFAOYSA-N 0 3 578.689 3.433 50 0 KGAAHN CCN(CC)CCN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)cc3OC)nn2)CC1)C(=O)c1cccc(F)c1 ZINC000101642775 554814670 /nfs/dbraw/zinc/81/46/70/554814670.db2.gz FYPFSONAOAPWPB-UHFFFAOYSA-N 0 3 578.689 3.433 50 0 KGAAHN CCN(CC)CCN(CC(=O)N1CCN(c2ccc(-c3cccc(OC)c3)nn2)CC1)C(=O)c1cccc(OC)c1 ZINC000101642977 554814728 /nfs/dbraw/zinc/81/47/28/554814728.db2.gz MEJVQUDUWRYBCA-UHFFFAOYSA-N 0 3 560.699 3.294 50 0 KGAAHN CCN(CC)CCN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)cc3OC)nn2)CC1)C(=O)c1cccs1 ZINC000101643312 554814723 /nfs/dbraw/zinc/81/47/23/554814723.db2.gz CUVSJVCKYVNYBP-UHFFFAOYSA-N 0 3 566.728 3.355 50 0 KGAAHN CCN(CC)CCN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)cc3OC)nn2)CC1)C(=O)c1ccc(F)cc1 ZINC000101643332 554814714 /nfs/dbraw/zinc/81/47/14/554814714.db2.gz DPEDPKYMCWXWLL-UHFFFAOYSA-N 0 3 578.689 3.433 50 0 KGAAHN CCN(CC)CCN(CC(=O)N1CCN(c2ccc(-c3cccc(OC)c3)nn2)CC1)C(=O)c1ccc(OC)cc1 ZINC000101643448 554814706 /nfs/dbraw/zinc/81/47/06/554814706.db2.gz FZBWGPXSLHSOTP-UHFFFAOYSA-N 0 3 560.699 3.294 50 0 KGAAHN CCN(CC)CCN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)c(OC)c3)nn2)CC1)C(=O)c1ccccc1 ZINC000101644385 554814906 /nfs/dbraw/zinc/81/49/06/554814906.db2.gz PENUIAPMTOTQHY-UHFFFAOYSA-N 0 3 560.699 3.294 50 0 KGAAHN CCN(CC)CCN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)c(OC)c3)nn2)CC1)C(=O)c1cccc(F)c1 ZINC000101644519 554814879 /nfs/dbraw/zinc/81/48/79/554814879.db2.gz BLGDZGGCRXCACA-UHFFFAOYSA-N 0 3 578.689 3.433 50 0 KGAAHN CCN(CC)CCN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)c(OC)c3)nn2)CC1)C(=O)c1cccs1 ZINC000101644524 554814804 /nfs/dbraw/zinc/81/48/04/554814804.db2.gz LCINIOVDGFYBEQ-UHFFFAOYSA-N 0 3 566.728 3.355 50 0 KGAAHN CCN(CC)CCN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)c(OC)c3)nn2)CC1)C(=O)c1ccc(F)cc1 ZINC000101644529 554814874 /nfs/dbraw/zinc/81/48/74/554814874.db2.gz MVVCDFSJDRCIJD-UHFFFAOYSA-N 0 3 578.689 3.433 50 0 KGAAHN O=C(NCCCN1CCN(Cc2ccccc2)CC1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc21 ZINC000101683635 554828905 /nfs/dbraw/zinc/82/89/05/554828905.db2.gz WFFIFCUROBIYFS-UHFFFAOYSA-N 0 3 565.740 3.031 50 0 KGAAHN CC(C)(C)c1ccc(C(=O)N2CCN(c3nc(CN4CCN(CCc5ccccc5)CC4)cc(=O)[nH]3)CC2)cc1 ZINC000101749371 554834754 /nfs/dbraw/zinc/83/47/54/554834754.db2.gz PBQDRGUGIRFUET-UHFFFAOYSA-N 0 3 542.728 3.390 50 0 KGAAHN COc1ccc(-c2c(C(=O)NCCN3CCCCC3)nn3c2nc(C)cc3C)cc1S(=O)(=O)N1CCCC1 ZINC000101820639 554840935 /nfs/dbraw/zinc/84/09/35/554840935.db2.gz OEMZXZPWHIPQLV-UHFFFAOYSA-N 0 3 540.690 3.022 50 0 KGAAHN C[C@@H]1Cc2cc(S(=O)(=O)N3CCC(C(=O)N4CCN(C5CCCCC5)CC4)CC3)ccc2N1C(=O)C1CC1 ZINC000102050799 554871056 /nfs/dbraw/zinc/87/10/56/554871056.db2.gz NAILRBIXTOCPDU-OAQYLSRUSA-N 0 3 542.746 3.252 50 0 KGAAHN C[C@H]1Cc2cc(S(=O)(=O)N3CCC(C(=O)N4CCN(C5CCCCC5)CC4)CC3)ccc2N1C(=O)C1CC1 ZINC000102050806 554870964 /nfs/dbraw/zinc/87/09/64/554870964.db2.gz NAILRBIXTOCPDU-NRFANRHFSA-N 0 3 542.746 3.252 50 0 KGAAHN CCN(CC)CCN(CC(=O)N1CCN(c2ccc(-c3cccc(OC)c3)nn2)CC1)C(=O)c1cccc(F)c1 ZINC000102194054 554895471 /nfs/dbraw/zinc/89/54/71/554895471.db2.gz VJBIOZFINFMOHX-UHFFFAOYSA-N 0 3 548.663 3.424 50 0 KGAAHN COc1cc(CN2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)N2CCCN(C)CC2)cc(OC)c1OC ZINC000102322539 554912144 /nfs/dbraw/zinc/91/21/44/554912144.db2.gz XQWHNKCIPIPORT-OFNKIYASSA-N 0 3 539.702 3.488 50 0 KGAAHN Cc1[nH]c(C)c(S(=O)(=O)N2CCC(C(=O)N3CCN(C4CCCCC4)CC3)CC2)c1C(=O)N1CCCCC1 ZINC000102341418 554913133 /nfs/dbraw/zinc/91/31/33/554913133.db2.gz QEXLHEXDHAUGOF-UHFFFAOYSA-N 0 3 547.766 3.135 50 0 KGAAHN CCN(CC)C(=O)CO[C@H]1CN(Cc2ccc(OC)cc2)C(=O)CN(C(=O)c2ccc(CN3CCCCC3)cc2)C1 ZINC000102403759 554920348 /nfs/dbraw/zinc/92/03/48/554920348.db2.gz BSURIHACICKZQB-LJAQVGFWSA-N 0 3 564.727 3.419 50 0 KGAAHN CCN(CC)C(=O)CO[C@@H]1CN(Cc2ccc(OC)cc2)C(=O)CN(C(=O)c2ccc(CN3CCCCC3)cc2)C1 ZINC000102403762 554920291 /nfs/dbraw/zinc/92/02/91/554920291.db2.gz BSURIHACICKZQB-GDLZYMKVSA-N 0 3 564.727 3.419 50 0 KGAAHN CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN3CCCC3)N2[C@@H]1c1cc(OC)cc(OC)c1 ZINC000102531256 554953876 /nfs/dbraw/zinc/95/38/76/554953876.db2.gz KKDUJWCILUSPQA-XMMPIXPASA-N 0 3 514.648 3.444 50 0 KGAAHN CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN3CCCC3)N2[C@H]1c1cc(OC)cc(OC)c1 ZINC000102531262 554953920 /nfs/dbraw/zinc/95/39/20/554953920.db2.gz KKDUJWCILUSPQA-DEOSSOPVSA-N 0 3 514.648 3.444 50 0 KGAAHN CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN3CCCC3)N2[C@@H]1c1cc(OC)ccc1OC ZINC000102531302 554953922 /nfs/dbraw/zinc/95/39/22/554953922.db2.gz BPKIVRDAPZATMT-XMMPIXPASA-N 0 3 514.648 3.444 50 0 KGAAHN CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN3CCCC3)N2[C@H]1c1cc(OC)ccc1OC ZINC000102531309 554953931 /nfs/dbraw/zinc/95/39/31/554953931.db2.gz BPKIVRDAPZATMT-DEOSSOPVSA-N 0 3 514.648 3.444 50 0 KGAAHN COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN3CCCC3)N2[C@H]1c1ccc(OC)cc1OC ZINC000102532214 554954240 /nfs/dbraw/zinc/95/42/40/554954240.db2.gz PIRCKJYQZPCTLF-QHCPKHFHSA-N 0 3 500.621 3.054 50 0 KGAAHN COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN3CCCC3)N2[C@@H]1c1ccc(OC)cc1OC ZINC000102532219 554954127 /nfs/dbraw/zinc/95/41/27/554954127.db2.gz PIRCKJYQZPCTLF-HSZRJFAPSA-N 0 3 500.621 3.054 50 0 KGAAHN COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN3CCCC3)N2[C@H]1c1ccc(OC)c(OC)c1 ZINC000102532368 554954507 /nfs/dbraw/zinc/95/45/07/554954507.db2.gz GNGZHCLCILLVIJ-QHCPKHFHSA-N 0 3 500.621 3.054 50 0 KGAAHN COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN3CCCC3)N2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000102532371 554954459 /nfs/dbraw/zinc/95/44/59/554954459.db2.gz GNGZHCLCILLVIJ-HSZRJFAPSA-N 0 3 500.621 3.054 50 0 KGAAHN COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)N=C3SC=C(CC(=O)NCCN(C)C)N32)c1OC ZINC000102533006 554954740 /nfs/dbraw/zinc/95/47/40/554954740.db2.gz UZXMYQUMDYQFTP-QFIPXVFZSA-N 0 3 502.637 3.298 50 0 KGAAHN COc1cccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3SC=C(CC(=O)NCCN(C)C)N32)c1OC ZINC000102533010 554954686 /nfs/dbraw/zinc/95/46/86/554954686.db2.gz UZXMYQUMDYQFTP-JOCHJYFZSA-N 0 3 502.637 3.298 50 0 KGAAHN COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=C3SC=C(CC(=O)NCCN(C)C)N32)c(OC)c1 ZINC000102533021 554954755 /nfs/dbraw/zinc/95/47/55/554954755.db2.gz GZEMRKIHLHEAON-QHCPKHFHSA-N 0 3 502.637 3.298 50 0 KGAAHN COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3SC=C(CC(=O)NCCN(C)C)N32)c(OC)c1 ZINC000102533024 554954831 /nfs/dbraw/zinc/95/48/31/554954831.db2.gz GZEMRKIHLHEAON-HSZRJFAPSA-N 0 3 502.637 3.298 50 0 KGAAHN COc1cc(OC)cc([C@H]2C(C(=O)OC(C)C)=C(C)N=C3SC=C(CC(=O)NCCN(C)C)N32)c1 ZINC000102536272 554955680 /nfs/dbraw/zinc/95/56/80/554955680.db2.gz FHVADJMHSFPJQO-QHCPKHFHSA-N 0 3 502.637 3.298 50 0 KGAAHN COc1cc(OC)cc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3SC=C(CC(=O)NCCN(C)C)N32)c1 ZINC000102536276 554955634 /nfs/dbraw/zinc/95/56/34/554955634.db2.gz FHVADJMHSFPJQO-HSZRJFAPSA-N 0 3 502.637 3.298 50 0 KGAAHN COc1ccc(CN2C[C@H](C(=O)Nc3ccc4c(c3)CCC4)C[C@H](C(=O)NCCCN3CCOCC3)C2)cc1OC ZINC000102564557 554969483 /nfs/dbraw/zinc/96/94/83/554969483.db2.gz NRAYRVGXXAEVDK-RRPNLBNLSA-N 0 3 564.727 3.108 50 0 KGAAHN CCN1CCN(CCCNC(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccc(C)cc3)CC2)CC1 ZINC000102613011 554982338 /nfs/dbraw/zinc/98/23/38/554982338.db2.gz BFDQTVUPZXXHRI-ZHACJKMWSA-N 0 3 543.734 3.006 50 0 KGAAHN O=S(=O)(c1ccc(OC[C@H](O)CN2CCCC2)c(Cl)c1)c1ccc(OC[C@@H](O)CN2CCCC2)c(Cl)c1 ZINC000102629579 554989148 /nfs/dbraw/zinc/98/91/48/554989148.db2.gz OBMPSPOYMXVKIW-BGYRXZFFSA-N 0 3 573.539 3.497 50 0 KGAAHN CCn1c2c(C(=O)NC3CCN(Cc4ccccc4)CC3)cnn2c(=O)c2c1CCN(Cc1ccc(OC)cc1)C2 ZINC000102634398 554990246 /nfs/dbraw/zinc/99/02/46/554990246.db2.gz XSLFLGZBHBCMRR-UHFFFAOYSA-N 0 3 554.695 3.477 50 0 KGAAHN Cc1cc(C)n(Cc2cccc(C(=O)N3CCN(CCOc4cccc(CN(C)C[C@@H]5CCC(=O)N5)c4)CC3)c2)n1 ZINC000102636490 1059019312 /nfs/dbraw/zinc/01/93/12/1059019312.db2.gz AIKYKRFZZCBLSB-LJAQVGFWSA-N 0 3 558.727 3.095 50 0 KGAAHN Cc1cc(C)n(Cc2cccc(C(=O)N3CCN(CCOc4cccc(CN(C)C[C@H]5CCC(=O)N5)c4)CC3)c2)n1 ZINC000102636492 1059019175 /nfs/dbraw/zinc/01/91/75/1059019175.db2.gz AIKYKRFZZCBLSB-GDLZYMKVSA-N 0 3 558.727 3.095 50 0 KGAAHN C[C@@H]1CCC[C@H](C)N1CCNC(=O)c1cc(-c2ccccn2)nc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000102648059 554993794 /nfs/dbraw/zinc/99/37/94/554993794.db2.gz GWUKBDGWCPTNTF-OYRHEFFESA-N 0 3 537.686 3.310 50 0 KGAAHN C[C@H]1CCC[C@H](C)N1CCNC(=O)c1cc(-c2ccccn2)nc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000102648063 554993806 /nfs/dbraw/zinc/99/38/06/554993806.db2.gz GWUKBDGWCPTNTF-SFTDATJTSA-N 0 3 537.686 3.310 50 0 KGAAHN C[C@@H]1CCC[C@@H](C)N1CCNC(=O)c1cc(-c2ccccn2)nc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000102648064 554993816 /nfs/dbraw/zinc/99/38/16/554993816.db2.gz GWUKBDGWCPTNTF-NHCUHLMSSA-N 0 3 537.686 3.310 50 0 KGAAHN C[C@@H]1CCCCN1S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCCCN3CCN(Cc4ccccc4)CC3)c2c1 ZINC000102662720 555000970 /nfs/dbraw/zinc/00/09/70/555000970.db2.gz KMKSYYFMGAFDPJ-HSZRJFAPSA-N 0 3 565.740 3.029 50 0 KGAAHN C[C@H]1CCCCN1S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCCCN3CCN(Cc4ccccc4)CC3)c2c1 ZINC000102662723 555001007 /nfs/dbraw/zinc/00/10/07/555001007.db2.gz KMKSYYFMGAFDPJ-QHCPKHFHSA-N 0 3 565.740 3.029 50 0 KGAAHN COc1ccc(CN2C[C@H](C(=O)NCCN3CCOCC3)C[C@H](COc3ccc4c(c3)CCC4)C2)cc1OC ZINC000102725750 555021528 /nfs/dbraw/zinc/02/15/28/555021528.db2.gz YELCIKNYKSAWSX-RPLLCQBOSA-N 0 3 537.701 3.158 50 0 KGAAHN CC[C@H](SC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccccc3OC)C(=O)N21)C(=O)NCCCOC ZINC000102739159 555027753 /nfs/dbraw/zinc/02/77/53/555027753.db2.gz YKLXLQMMULQJNL-GGAORHGYSA-N 0 3 551.669 3.025 50 0 KGAAHN CC[C@@H](SC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccccc3OC)C(=O)N21)C(=O)NCCCOC ZINC000102739161 555027584 /nfs/dbraw/zinc/02/75/84/555027584.db2.gz YKLXLQMMULQJNL-FYYLOGMGSA-N 0 3 551.669 3.025 50 0 KGAAHN CC[C@H](SC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccccc3OC)C(=O)N21)C(=O)NCCCOC ZINC000102739164 555027577 /nfs/dbraw/zinc/02/75/77/555027577.db2.gz YKLXLQMMULQJNL-GMAHTHKFSA-N 0 3 551.669 3.025 50 0 KGAAHN CC[C@@H](SC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccccc3OC)C(=O)N21)C(=O)NCCCOC ZINC000102739165 555027728 /nfs/dbraw/zinc/02/77/28/555027728.db2.gz YKLXLQMMULQJNL-JTHBVZDNSA-N 0 3 551.669 3.025 50 0 KGAAHN O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc4c(c3)OCO4)C(=O)N21)NC1CCCCC1 ZINC000102739624 555028139 /nfs/dbraw/zinc/02/81/39/555028139.db2.gz JJOPWCFYYLNLFO-OAQYLSRUSA-N 0 3 547.637 3.262 50 0 KGAAHN O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc4c(c3)OCO4)C(=O)N21)NC1CCCCC1 ZINC000102739626 555028099 /nfs/dbraw/zinc/02/80/99/555028099.db2.gz JJOPWCFYYLNLFO-NRFANRHFSA-N 0 3 547.637 3.262 50 0 KGAAHN COc1ccc(CCNC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccco4)C(=O)N32)cc1OC ZINC000102739752 555028414 /nfs/dbraw/zinc/02/84/14/555028414.db2.gz WUKDYMATQPEBJN-JOCHJYFZSA-N 0 3 575.647 3.054 50 0 KGAAHN COc1ccc(CCNC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccco4)C(=O)N32)cc1OC ZINC000102739754 555028623 /nfs/dbraw/zinc/02/86/23/555028623.db2.gz WUKDYMATQPEBJN-QFIPXVFZSA-N 0 3 575.647 3.054 50 0 KGAAHN O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NCCc3ccccc3)C(=O)N21)NCCc1ccccc1 ZINC000102739927 555028916 /nfs/dbraw/zinc/02/89/16/555028916.db2.gz XWKOIGDXEQDHEJ-RUZDIDTESA-N 0 3 539.661 3.486 50 0 KGAAHN O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NCCc3ccccc3)C(=O)N21)NCCc1ccccc1 ZINC000102739931 555028935 /nfs/dbraw/zinc/02/89/35/555028935.db2.gz XWKOIGDXEQDHEJ-VWLOTQADSA-N 0 3 539.661 3.486 50 0 KGAAHN CC[C@H](SC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc(F)cc3)C(=O)N21)C(=O)NCCCOC ZINC000102740642 555029539 /nfs/dbraw/zinc/02/95/39/555029539.db2.gz CYKCBHDDUUBCFM-YADHBBJMSA-N 0 3 539.633 3.155 50 0 KGAAHN CC[C@@H](SC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc(F)cc3)C(=O)N21)C(=O)NCCCOC ZINC000102740645 555029616 /nfs/dbraw/zinc/02/96/16/555029616.db2.gz CYKCBHDDUUBCFM-FGZHOGPDSA-N 0 3 539.633 3.155 50 0 KGAAHN CC[C@H](SC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc(F)cc3)C(=O)N21)C(=O)NCCCOC ZINC000102740647 555029638 /nfs/dbraw/zinc/02/96/38/555029638.db2.gz CYKCBHDDUUBCFM-VXKWHMMOSA-N 0 3 539.633 3.155 50 0 KGAAHN CC[C@@H](SC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc(F)cc3)C(=O)N21)C(=O)NCCCOC ZINC000102740650 555029574 /nfs/dbraw/zinc/02/95/74/555029574.db2.gz CYKCBHDDUUBCFM-FCHUYYIVSA-N 0 3 539.633 3.155 50 0 KGAAHN CC[C@H](SC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc(OC)cc3)C(=O)N21)C(=O)NCCCOC ZINC000102741173 555030006 /nfs/dbraw/zinc/03/00/06/555030006.db2.gz BINSITJXKUDMBI-PKTZIBPZSA-N 0 3 551.669 3.025 50 0 KGAAHN CC[C@@H](SC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc(OC)cc3)C(=O)N21)C(=O)NCCCOC ZINC000102741175 555030030 /nfs/dbraw/zinc/03/00/30/555030030.db2.gz BINSITJXKUDMBI-DHIUTWEWSA-N 0 3 551.669 3.025 50 0 KGAAHN CC[C@H](SC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc(OC)cc3)C(=O)N21)C(=O)NCCCOC ZINC000102741177 555029995 /nfs/dbraw/zinc/02/99/95/555029995.db2.gz BINSITJXKUDMBI-GOTSBHOMSA-N 0 3 551.669 3.025 50 0 KGAAHN CC[C@@H](SC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc(OC)cc3)C(=O)N21)C(=O)NCCCOC ZINC000102741180 555030251 /nfs/dbraw/zinc/03/02/51/555030251.db2.gz BINSITJXKUDMBI-XZOQPEGZSA-N 0 3 551.669 3.025 50 0 KGAAHN Cc1cccc(N2CCN(CCCNC(=O)c3ccc(NC4=N[C@@H]5CS(=O)(=O)C[C@@H]5S4)cc3)C[C@@H]2C)c1 ZINC000102744121 555035320 /nfs/dbraw/zinc/03/53/20/555035320.db2.gz GDVHZUOOZSKIQX-AMDXRBSFSA-N 0 3 541.743 3.006 50 0 KGAAHN COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN3CCCC3)N2[C@H]1c1cc(OC)ccc1OC ZINC000102746793 555039563 /nfs/dbraw/zinc/03/95/63/555039563.db2.gz KIDKHDHPMVLSRI-QHCPKHFHSA-N 0 3 500.621 3.054 50 0 KGAAHN COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN3CCCC3)N2[C@@H]1c1cc(OC)ccc1OC ZINC000102746794 555039674 /nfs/dbraw/zinc/03/96/74/555039674.db2.gz KIDKHDHPMVLSRI-HSZRJFAPSA-N 0 3 500.621 3.054 50 0 KGAAHN COc1ccccc1CNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)NCCc3ccc(OC)c(OC)c3)N2C1=O ZINC000102746926 555040128 /nfs/dbraw/zinc/04/01/28/555040128.db2.gz DIHDBJGOBDYACB-XMMPIXPASA-N 0 3 615.712 3.470 50 0 KGAAHN COc1ccccc1CNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)NCCc3ccc(OC)c(OC)c3)N2C1=O ZINC000102746929 555040118 /nfs/dbraw/zinc/04/01/18/555040118.db2.gz DIHDBJGOBDYACB-DEOSSOPVSA-N 0 3 615.712 3.470 50 0 KGAAHN COc1ccc(CCNC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccc5c(c4)OCO5)C(=O)N32)cc1OC ZINC000102747152 555040668 /nfs/dbraw/zinc/04/06/68/555040668.db2.gz YGNKRISPXWCEOF-HSZRJFAPSA-N 0 3 629.695 3.190 50 0 KGAAHN COc1ccc(CCNC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccc5c(c4)OCO5)C(=O)N32)cc1OC ZINC000102747156 555040663 /nfs/dbraw/zinc/04/06/63/555040663.db2.gz YGNKRISPXWCEOF-QHCPKHFHSA-N 0 3 629.695 3.190 50 0 KGAAHN CC[C@H](SC1=Nc2ccccc2C2=NC(CC(=O)NCCc3ccccc3)C(=O)N21)C(=O)NCCCOC ZINC000102752051 555044731 /nfs/dbraw/zinc/04/47/31/555044731.db2.gz YAJRGIRGJHXNEP-PKTZIBPZSA-N 0 3 535.670 3.059 50 0 KGAAHN CC[C@@H](SC1=Nc2ccccc2C2=NC(CC(=O)NCCc3ccccc3)C(=O)N21)C(=O)NCCCOC ZINC000102752053 555044900 /nfs/dbraw/zinc/04/49/00/555044900.db2.gz YAJRGIRGJHXNEP-DHIUTWEWSA-N 0 3 535.670 3.059 50 0 KGAAHN CC[C@H](SC1=Nc2ccccc2C2=NC(CC(=O)NCCc3ccccc3)C(=O)N21)C(=O)NCCCOC ZINC000102752055 555044677 /nfs/dbraw/zinc/04/46/77/555044677.db2.gz YAJRGIRGJHXNEP-GOTSBHOMSA-N 0 3 535.670 3.059 50 0 KGAAHN CC[C@@H](SC1=Nc2ccccc2C2=NC(CC(=O)NCCc3ccccc3)C(=O)N21)C(=O)NCCCOC ZINC000102752058 555044757 /nfs/dbraw/zinc/04/47/57/555044757.db2.gz YAJRGIRGJHXNEP-XZOQPEGZSA-N 0 3 535.670 3.059 50 0 KGAAHN COc1ccc(CN2C[C@H](C(=O)Nc3ccc4c(c3)CCC4)C[C@H](C(=O)NCCc3cnc[nH]3)C2)cc1OC ZINC000102781498 555066241 /nfs/dbraw/zinc/06/62/41/555066241.db2.gz OYRNUSTUXAINLT-BJKOFHAPSA-N 0 3 531.657 3.351 50 0 KGAAHN COc1ccc(CN2C[C@H](C(=O)Nc3ccc4c(c3)CCC4)C[C@H](C(=O)NCCc3c[nH]cn3)C2)cc1OC ZINC000102781498 555066238 /nfs/dbraw/zinc/06/62/38/555066238.db2.gz OYRNUSTUXAINLT-BJKOFHAPSA-N 0 3 531.657 3.351 50 0 KGAAHN CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CCC[C@H](C(=O)NCCN4CCCC[C@@H]4C)C3)cc21 ZINC000102793049 555070358 /nfs/dbraw/zinc/07/03/58/555070358.db2.gz RNOGSFPUCUUSHE-ICSRJNTNSA-N 0 3 569.566 3.140 50 0 KGAAHN CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CCC[C@@H](C(=O)NCCN4CCCC[C@@H]4C)C3)cc21 ZINC000102793051 555070340 /nfs/dbraw/zinc/07/03/40/555070340.db2.gz RNOGSFPUCUUSHE-AZUAARDMSA-N 0 3 569.566 3.140 50 0 KGAAHN COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)NC[C@@H](c3ccc(OC)cc3)N(C)C)c2)N(C)C)cc1 ZINC000102856165 555087740 /nfs/dbraw/zinc/08/77/40/555087740.db2.gz QJSUBOHMALVPTA-NSOVKSMOSA-N 0 3 554.713 3.318 50 0 KGAAHN COc1ccc([C@H](CNS(=O)(=O)c2cccc(C(=O)NC[C@H](c3ccc(OC)cc3)N(C)C)c2)N(C)C)cc1 ZINC000102856166 555087725 /nfs/dbraw/zinc/08/77/25/555087725.db2.gz QJSUBOHMALVPTA-IZLXSDGUSA-N 0 3 554.713 3.318 50 0 KGAAHN COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)NC[C@H](c3ccc(OC)cc3)N(C)C)c2)N(C)C)cc1 ZINC000102856168 555087734 /nfs/dbraw/zinc/08/77/34/555087734.db2.gz QJSUBOHMALVPTA-WUFINQPMSA-N 0 3 554.713 3.318 50 0 KGAAHN COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)NC[C@H](c3ccc(OC)cc3)N(C)C)c2)N(C)C)cc1 ZINC000102856170 555087708 /nfs/dbraw/zinc/08/77/08/555087708.db2.gz QJSUBOHMALVPTA-VSGBNLITSA-N 0 3 554.713 3.318 50 0 KGAAHN CCN(CC)CCn1c(N)c([C@@H](c2ccc(C(F)(F)F)cc2)N2CCN(c3ccccc3)CC2)c(=O)[nH]c1=O ZINC000102908511 555141583 /nfs/dbraw/zinc/14/15/83/555141583.db2.gz KKSQQFHYGWGTEY-XMMPIXPASA-N 0 3 544.622 3.391 50 0 KGAAHN CCN(CC)CCn1c(N)c([C@H](c2ccc(C(F)(F)F)cc2)N2CCN(c3ccccc3)CC2)c(=O)[nH]c1=O ZINC000102908513 555141591 /nfs/dbraw/zinc/14/15/91/555141591.db2.gz KKSQQFHYGWGTEY-DEOSSOPVSA-N 0 3 544.622 3.391 50 0 KGAAHN CCCOc1ccc(N2C(=O)CC(n3nc(-c4cccc(S(=O)(=O)N5CCOCC5)c4)oc3=S)C2=O)cc1 ZINC000102921425 555146819 /nfs/dbraw/zinc/14/68/19/555146819.db2.gz DCHXIZXOMCMGLC-NRFANRHFSA-N 0 3 558.638 3.187 50 0 KGAAHN CCCOc1ccc(N2C(=O)CC(n3nc(-c4cccc(S(=O)(=O)N5CCOCC5)c4)oc3=S)C2=O)cc1 ZINC000102921427 555146799 /nfs/dbraw/zinc/14/67/99/555146799.db2.gz DCHXIZXOMCMGLC-OAQYLSRUSA-N 0 3 558.638 3.187 50 0 KGAAHN Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl ZINC000103000675 555200520 /nfs/dbraw/zinc/20/05/20/555200520.db2.gz LAFHARLSRDFFQT-NZQKXSOJSA-N 0 3 579.126 3.370 50 0 KGAAHN Cc1c(N(C)S(=O)(=O)c2cccc(C(=O)NC[C@@H](c3ccccc3)N(C)C)c2)c(=O)n(-c2ccccc2)n1C ZINC000103022750 555213621 /nfs/dbraw/zinc/21/36/21/555213621.db2.gz ZFMYSKUGAFMSTC-SANMLTNESA-N 0 3 547.681 3.342 50 0 KGAAHN Cc1c(N(C)S(=O)(=O)c2cccc(C(=O)NC[C@H](c3ccccc3)N(C)C)c2)c(=O)n(-c2ccccc2)n1C ZINC000103022752 555213635 /nfs/dbraw/zinc/21/36/35/555213635.db2.gz ZFMYSKUGAFMSTC-AREMUKBSSA-N 0 3 547.681 3.342 50 0 KGAAHN CCN(CC)CCN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)c(OC)c3)nn2)CC1)C(=O)c1ccc2c(c1)OCO2 ZINC000103049993 555232292 /nfs/dbraw/zinc/23/22/92/555232292.db2.gz ZRKZZRMAOIQGDP-UHFFFAOYSA-N 0 3 604.708 3.022 50 0 KGAAHN CCN1C2=C(C(=O)N([C@@H](Cc3ccccc3)C(=O)NCCN(C)C)C2)[C@H](c2ccc(C(F)(F)F)cc2)NC1=O ZINC000103053785 555235602 /nfs/dbraw/zinc/23/56/02/555235602.db2.gz NJCLYYFHJPNUOL-URXFXBBRSA-N 0 3 543.590 3.177 50 0 KGAAHN CCN1C2=C(C(=O)N([C@@H](Cc3ccccc3)C(=O)NCCN(C)C)C2)[C@@H](c2ccc(C(F)(F)F)cc2)NC1=O ZINC000103053787 555235612 /nfs/dbraw/zinc/23/56/12/555235612.db2.gz NJCLYYFHJPNUOL-XUZZJYLKSA-N 0 3 543.590 3.177 50 0 KGAAHN CCN1C2=C(C(=O)N([C@H](Cc3ccccc3)C(=O)NCCN(C)C)C2)[C@H](c2ccc(C(F)(F)F)cc2)NC1=O ZINC000103053789 555235607 /nfs/dbraw/zinc/23/56/07/555235607.db2.gz NJCLYYFHJPNUOL-QPPBQGQZSA-N 0 3 543.590 3.177 50 0 KGAAHN CCN1C2=C(C(=O)N([C@H](Cc3ccccc3)C(=O)NCCN(C)C)C2)[C@@H](c2ccc(C(F)(F)F)cc2)NC1=O ZINC000103053793 555235593 /nfs/dbraw/zinc/23/55/93/555235593.db2.gz NJCLYYFHJPNUOL-ZJSXRUAMSA-N 0 3 543.590 3.177 50 0 KGAAHN CN1C2=C(C(=O)N([C@@H](Cc3ccccc3)C(=O)NCCN3CCCCC3)C2)[C@H](c2ccc(Cl)cc2)NC1=O ZINC000103057463 555238368 /nfs/dbraw/zinc/23/83/68/555238368.db2.gz WRCGQXPUIJXXSM-OZXSUGGESA-N 0 3 536.076 3.346 50 0 KGAAHN CN1C2=C(C(=O)N([C@@H](Cc3ccccc3)C(=O)NCCN3CCCCC3)C2)[C@@H](c2ccc(Cl)cc2)NC1=O ZINC000103057466 555238403 /nfs/dbraw/zinc/23/84/03/555238403.db2.gz WRCGQXPUIJXXSM-JYFHCDHNSA-N 0 3 536.076 3.346 50 0 KGAAHN CN1C2=C(C(=O)N([C@H](Cc3ccccc3)C(=O)NCCN3CCCCC3)C2)[C@H](c2ccc(Cl)cc2)NC1=O ZINC000103057468 555238384 /nfs/dbraw/zinc/23/83/84/555238384.db2.gz WRCGQXPUIJXXSM-BVAGGSTKSA-N 0 3 536.076 3.346 50 0 KGAAHN CN1C2=C(C(=O)N([C@H](Cc3ccccc3)C(=O)NCCN3CCCCC3)C2)[C@@H](c2ccc(Cl)cc2)NC1=O ZINC000103057470 555238310 /nfs/dbraw/zinc/23/83/10/555238310.db2.gz WRCGQXPUIJXXSM-ZEQKJWHPSA-N 0 3 536.076 3.346 50 0 KGAAHN CN1C2=C(C(=O)N(CC(=O)NC3CCN(Cc4ccccc4)CC3)C2)[C@H](c2ccccc2C(F)(F)F)NC1=O ZINC000103058606 555239366 /nfs/dbraw/zinc/23/93/66/555239366.db2.gz GXKVPBCGLRBERA-VWLOTQADSA-N 0 3 541.574 3.279 50 0 KGAAHN CN1C2=C(C(=O)N(CC(=O)NC3CCN(Cc4ccccc4)CC3)C2)[C@@H](c2ccccc2C(F)(F)F)NC1=O ZINC000103058608 555239328 /nfs/dbraw/zinc/23/93/28/555239328.db2.gz GXKVPBCGLRBERA-RUZDIDTESA-N 0 3 541.574 3.279 50 0 KGAAHN CCN1C2=C(C(=O)N([C@@H](Cc3ccccc3)C(=O)NCCN(C)C)C2)[C@H](c2ccccc2C(F)(F)F)NC1=O ZINC000103059617 555239996 /nfs/dbraw/zinc/23/99/96/555239996.db2.gz ZNTWDSSBBIIDKK-URXFXBBRSA-N 0 3 543.590 3.177 50 0 KGAAHN CCN1C2=C(C(=O)N([C@@H](Cc3ccccc3)C(=O)NCCN(C)C)C2)[C@@H](c2ccccc2C(F)(F)F)NC1=O ZINC000103059619 555239982 /nfs/dbraw/zinc/23/99/82/555239982.db2.gz ZNTWDSSBBIIDKK-XUZZJYLKSA-N 0 3 543.590 3.177 50 0 KGAAHN CCN1C2=C(C(=O)N([C@H](Cc3ccccc3)C(=O)NCCN(C)C)C2)[C@H](c2ccccc2C(F)(F)F)NC1=O ZINC000103059621 555240006 /nfs/dbraw/zinc/24/00/06/555240006.db2.gz ZNTWDSSBBIIDKK-QPPBQGQZSA-N 0 3 543.590 3.177 50 0 KGAAHN CCN1C2=C(C(=O)N([C@H](Cc3ccccc3)C(=O)NCCN(C)C)C2)[C@@H](c2ccccc2C(F)(F)F)NC1=O ZINC000103059624 555239960 /nfs/dbraw/zinc/23/99/60/555239960.db2.gz ZNTWDSSBBIIDKK-ZJSXRUAMSA-N 0 3 543.590 3.177 50 0 KGAAHN CCCCOc1ccc(C(=O)N2CCN(c3nc(CN4CCN(CCc5ccccc5)CC4)cc(=O)[nH]3)CC2)cc1 ZINC000103132372 555301982 /nfs/dbraw/zinc/30/19/82/555301982.db2.gz SFCZRTYELUUHNK-UHFFFAOYSA-N 0 3 558.727 3.272 50 0 KGAAHN CCN1CCC[C@@H]1CNC(=O)[C@@]1(O)c2cc(Br)ccc2NC(=O)N1c1cccc(OC)c1 ZINC000103582081 555451294 /nfs/dbraw/zinc/45/12/94/555451294.db2.gz RYPFUQLCGLALBC-HXOBKFHXSA-N 0 3 503.397 3.255 50 0 KGAAHN CCN1CCC[C@H]1CNC(=O)[C@@]1(O)c2cc(Br)ccc2NC(=O)N1c1cccc(OC)c1 ZINC000103582086 555451114 /nfs/dbraw/zinc/45/11/14/555451114.db2.gz RYPFUQLCGLALBC-SBUREZEXSA-N 0 3 503.397 3.255 50 0 KGAAHN CCN1CCC[C@@H]1CNC(=O)[C@@]1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(OC)cc1OC ZINC000103582095 555451583 /nfs/dbraw/zinc/45/15/83/555451583.db2.gz XGMFRDMPEJCYLO-GYCJOSAFSA-N 0 3 533.423 3.264 50 0 KGAAHN CCN1CCC[C@H]1CNC(=O)[C@@]1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(OC)cc1OC ZINC000103582101 555451573 /nfs/dbraw/zinc/45/15/73/555451573.db2.gz XGMFRDMPEJCYLO-FYSMJZIKSA-N 0 3 533.423 3.264 50 0 KGAAHN CCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4cc(C(F)(F)F)ccc4N4CCN(CCO)C[C@H]43)C2=O)cc1 ZINC000103899961 571368960 /nfs/dbraw/zinc/36/89/60/571368960.db2.gz BTODOKUVNWTBCC-JYFHCDHNSA-N 0 3 530.547 3.330 50 0 KGAAHN O=C(NCCN1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CCc3ccccc3)C[C@H]12 ZINC000104919490 571387550 /nfs/dbraw/zinc/38/75/50/571387550.db2.gz MJNCCEMAUJEBTE-AOYPEHQESA-N 0 3 516.608 3.059 50 0 KGAAHN O=C(NCCN1CCOCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CCc3ccccc3)C[C@H]12 ZINC000104919494 571387603 /nfs/dbraw/zinc/38/76/03/571387603.db2.gz MJNCCEMAUJEBTE-AZGAKELHSA-N 0 3 516.608 3.059 50 0 KGAAHN O=C(NCCN1CCCCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(C(=O)c3ccco3)C[C@H]12 ZINC000104920853 571387967 /nfs/dbraw/zinc/38/79/67/571387967.db2.gz GHSWTMLHFLHBQJ-IFMALSPDSA-N 0 3 504.553 3.404 50 0 KGAAHN O=C(NCCN1CCCCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(C(=O)c3ccco3)C[C@H]12 ZINC000104920857 571387957 /nfs/dbraw/zinc/38/79/57/571387957.db2.gz GHSWTMLHFLHBQJ-RBBKRZOGSA-N 0 3 504.553 3.404 50 0 KGAAHN CSc1ccc(-c2ccc(C(=O)N3CCC(C(N)=O)(N4CCCCC4)CC3)c(N(C)C[C@@H]3COCCO3)n2)cc1 ZINC000106728283 1059134426 /nfs/dbraw/zinc/13/44/26/1059134426.db2.gz YRVPNUDXKDFIET-HSZRJFAPSA-N 0 3 567.756 3.268 50 0 KGAAHN CSc1ccc(-c2ccc(C(=O)N3CCC(C(N)=O)(N4CCCCC4)CC3)c(N(C)C[C@H]3COCCO3)n2)cc1 ZINC000106728286 1059134349 /nfs/dbraw/zinc/13/43/49/1059134349.db2.gz YRVPNUDXKDFIET-QHCPKHFHSA-N 0 3 567.756 3.268 50 0 KGAAHN Cn1ccc2cc(NC(=O)C3(N(Cc4cccnc4)C(=O)CN4C(=O)c5ccccc5C4=O)CCN(C)CC3)ccc21 ZINC000109831630 571430120 /nfs/dbraw/zinc/43/01/20/571430120.db2.gz ZWNHJPQIZMFSJR-UHFFFAOYSA-N 0 3 564.646 3.301 50 0 KGAAHN COc1ccc(CCNC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)N4CCN(c5ccccc5)CC4)C(=O)N32)cc1OC ZINC000150408587 571480875 /nfs/dbraw/zinc/48/08/75/571480875.db2.gz JHSYJCZWCFFEIY-HHHXNRCGSA-N 0 3 640.766 3.493 50 0 KGAAHN COc1ccc(CCNC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)N4CCN(c5ccccc5)CC4)C(=O)N32)cc1OC ZINC000150408590 571480936 /nfs/dbraw/zinc/48/09/36/571480936.db2.gz JHSYJCZWCFFEIY-MHZLTWQESA-N 0 3 640.766 3.493 50 0 KGAAHN CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 ZINC000150656808 571527026 /nfs/dbraw/zinc/52/70/26/571527026.db2.gz QWAXKHKRTORLEM-PLNRFVDVSA-N 0 3 670.855 3.092 50 0 KGAAHN O[C@@H](COc1ccccc1)CN(CCN(C[C@H](O)COc1ccccc1)C[C@H](O)COc1ccccc1)C[C@@H](O)COc1ccccc1 ZINC000150660581 571527173 /nfs/dbraw/zinc/52/71/73/571527173.db2.gz HCUDPSKBBAXQAJ-OUGJZSPCSA-N 0 3 660.808 3.350 50 0 KGAAHN CC(=O)N1CCN(C(=O)[C@@H]2Cc3cc(C(F)(F)F)ccc3N3CCN(CCOc4ccccc4)C[C@@H]23)CC1 ZINC000169677284 571554861 /nfs/dbraw/zinc/55/48/61/571554861.db2.gz NSLZKXNHQBOZDG-RSXGOPAZSA-N 0 3 530.591 3.138 50 0 KGAAHN CC(=O)N1CCN(C(=O)[C@H]2Cc3cc(C(F)(F)F)ccc3N3CCN(CCOc4ccccc4)C[C@@H]23)CC1 ZINC000169677285 571554824 /nfs/dbraw/zinc/55/48/24/571554824.db2.gz NSLZKXNHQBOZDG-AHWVRZQESA-N 0 3 530.591 3.138 50 0 KGAAHN O=C(NCCN1CCOCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CCc3ccccc3)C[C@@H]12 ZINC000169677725 571555402 /nfs/dbraw/zinc/55/54/02/571555402.db2.gz MJNCCEMAUJEBTE-RSXGOPAZSA-N 0 3 516.608 3.059 50 0 KGAAHN CC(=O)N1CCN(C(=O)[C@@H]2Cc3cc(C(F)(F)F)ccc3N3CCN(CCc4ccccc4)C[C@@H]23)CC1 ZINC000169677748 571555373 /nfs/dbraw/zinc/55/53/73/571555373.db2.gz KQPCLFDKEKBKET-RSXGOPAZSA-N 0 3 514.592 3.302 50 0 KGAAHN CC(=O)N1CCN(C(=O)[C@H]2Cc3cc(C(F)(F)F)ccc3N3CCN(CCc4ccccc4)C[C@@H]23)CC1 ZINC000169677749 571555257 /nfs/dbraw/zinc/55/52/57/571555257.db2.gz KQPCLFDKEKBKET-AHWVRZQESA-N 0 3 514.592 3.302 50 0 KGAAHN COc1ccc(CN2C[C@H](C(=O)NCCN3CCNC3=O)C[C@H](COc3cccc(C(F)(F)F)c3)C2)cc1OC ZINC000199822827 1060002248 /nfs/dbraw/zinc/00/22/48/1060002248.db2.gz BZQVRKGJJJTZQV-LEWJYISDSA-N 0 3 564.605 3.381 50 0 KGAAHN CCN1CCN(CCN2C(=O)[C@H]3[C@H](C(=O)Nc4cc(Cl)cc(Cl)c4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)CC1 ZINC000225380839 571748472 /nfs/dbraw/zinc/74/84/72/571748472.db2.gz HMVIGEPJFCBGAK-BFDLQSRTSA-N 0 3 604.579 3.169 50 0 KGAAHN CCN1CCN(CCN2C(=O)[C@H]3[C@H](C(=O)Nc4cc(Cl)cc(Cl)c4)[C@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)CC1 ZINC000225380867 571748549 /nfs/dbraw/zinc/74/85/49/571748549.db2.gz HMVIGEPJFCBGAK-JHBWFYOTSA-N 0 3 604.579 3.169 50 0 KGAAHN CCN1CCN(CCN2C(=O)[C@H]3[C@H](C(=O)Nc4ccc(Cl)c(Cl)c4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)CC1 ZINC000225382849 571750806 /nfs/dbraw/zinc/75/08/06/571750806.db2.gz NLSIQFRYUNRCKU-BFDLQSRTSA-N 0 3 604.579 3.169 50 0 KGAAHN CCN1CCN(CCN2C(=O)[C@H]3[C@H](C(=O)Nc4ccc(Cl)c(Cl)c4)[C@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)CC1 ZINC000225382881 571750958 /nfs/dbraw/zinc/75/09/58/571750958.db2.gz NLSIQFRYUNRCKU-JHBWFYOTSA-N 0 3 604.579 3.169 50 0 KGAAHN Cc1cccc(N2CCN(CCCNC(=O)c3ccc(NC4=N[C@@H]5CS(=O)(=O)C[C@@H]5S4)cc3)C[C@H]2C)c1 ZINC000230046559 572181523 /nfs/dbraw/zinc/18/15/23/572181523.db2.gz GDVHZUOOZSKIQX-ZPZUNKDASA-N 0 3 541.743 3.006 50 0 KGAAHN Cc1cccc(N2CCN(CCCNC(=O)c3ccc(NC4=N[C@@H]5CS(=O)(=O)C[C@H]5S4)cc3)C[C@@H]2C)c1 ZINC000245343120 572237273 /nfs/dbraw/zinc/23/72/73/572237273.db2.gz GDVHZUOOZSKIQX-BUUDZMLXSA-N 0 3 541.743 3.006 50 0 KGAAHN Cc1cccc(N2CCN(CCCNC(=O)c3ccc(NC4=N[C@@H]5CS(=O)(=O)C[C@H]5S4)cc3)C[C@H]2C)c1 ZINC000245343121 572237762 /nfs/dbraw/zinc/23/77/62/572237762.db2.gz GDVHZUOOZSKIQX-NIJXNBFTSA-N 0 3 541.743 3.006 50 0 KGAAHN CCOC(=O)C1C(CN2CCN(c3cccc(C)c3)[C@@H](C)C2)=NC(=O)N[C@H]1c1cccc(OC)c1OC ZINC000245380985 572240584 /nfs/dbraw/zinc/24/05/84/572240584.db2.gz ZEPGDUXOKIBORH-DFBJGRDBSA-N 0 3 508.619 3.394 50 0 KGAAHN O=C(NCCN1CCCC1)[C@@H](CN(Cc1ccc2c(c1)OCO2)C[C@H]1CCCO1)Oc1ccccc1F ZINC000247447895 572242233 /nfs/dbraw/zinc/24/22/33/572242233.db2.gz YXBOXFZQKMGSAA-AJTFRIOCSA-N 0 3 513.610 3.195 50 0 KGAAHN O=C(NCCN1CCCC1)[C@H](CN(Cc1ccc2c(c1)OCO2)C[C@H]1CCCO1)Oc1ccccc1F ZINC000247447902 572242112 /nfs/dbraw/zinc/24/21/12/572242112.db2.gz YXBOXFZQKMGSAA-AMGIVPHBSA-N 0 3 513.610 3.195 50 0 KGAAHN CCOC(=O)c1ccc(N2N=C(C)[C@]3(Cc4cc(C(F)(F)F)ccc4N4CCN(CCO)C[C@H]43)C2=O)cc1 ZINC000248241090 572256884 /nfs/dbraw/zinc/25/68/84/572256884.db2.gz BTODOKUVNWTBCC-OZXSUGGESA-N 0 3 530.547 3.330 50 0 KGAAHN Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)CSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl ZINC000252430802 572260740 /nfs/dbraw/zinc/26/07/40/572260740.db2.gz LAFHARLSRDFFQT-NFBKMPQASA-N 0 3 579.126 3.370 50 0 KGAAHN CCCCN(C)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@H]1CCCC[C@H]1C ZINC000252584974 572264275 /nfs/dbraw/zinc/26/42/75/572264275.db2.gz FEGXOTHIJLNQEW-CCODFCGZSA-N 0 3 552.716 3.211 50 0 KGAAHN CCCCN(C)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C ZINC000252584975 572264302 /nfs/dbraw/zinc/26/43/02/572264302.db2.gz FEGXOTHIJLNQEW-IIFMPASPSA-N 0 3 552.716 3.211 50 0 KGAAHN CCCCN(C)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1C ZINC000252584976 572264289 /nfs/dbraw/zinc/26/42/89/572264289.db2.gz FEGXOTHIJLNQEW-PJAGRKSFSA-N 0 3 552.716 3.211 50 0 KGAAHN CCCCN(C)CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1C ZINC000252584977 572264281 /nfs/dbraw/zinc/26/42/81/572264281.db2.gz FEGXOTHIJLNQEW-XVTGJZINSA-N 0 3 552.716 3.211 50 0 KGAAHN CCN1CCN(CCCN2C(=O)[C@H]3[C@H](C(=O)Nc4cccc(SC)c4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)CC1 ZINC000252585286 572264532 /nfs/dbraw/zinc/26/45/32/572264532.db2.gz HNZUVVFVVSIPSU-HNMGSOKFSA-N 0 3 623.864 3.466 50 0 KGAAHN CCN1CCN(CCCN2C(=O)[C@H]3[C@H](C(=O)Nc4cccc(SC)c4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)CC1 ZINC000252585287 572264515 /nfs/dbraw/zinc/26/45/15/572264515.db2.gz HNZUVVFVVSIPSU-SUHMZQMOSA-N 0 3 623.864 3.466 50 0 KGAAHN CCN1CCN(CCCN2C(=O)[C@H]3[C@H](C(=O)Nc4cccc(SC)c4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)CC1 ZINC000252585288 572264525 /nfs/dbraw/zinc/26/45/25/572264525.db2.gz HNZUVVFVVSIPSU-ULGNZFCMSA-N 0 3 623.864 3.466 50 0 KGAAHN CCN1CCN(CCCN2C(=O)[C@H]3[C@H](C(=O)Nc4cccc(SC)c4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)CC1 ZINC000252585289 572264512 /nfs/dbraw/zinc/26/45/12/572264512.db2.gz HNZUVVFVVSIPSU-YDSVMRRDSA-N 0 3 623.864 3.466 50 0 KGAAHN CCN1CCN(CCN2C(=O)[C@H]3[C@H](C(=O)Nc4cccc(SC)c4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)CC1 ZINC000252585548 572264682 /nfs/dbraw/zinc/26/46/82/572264682.db2.gz JILZOJYEDAWQGU-IFBKVWNHSA-N 0 3 609.837 3.076 50 0 KGAAHN CCN1CCN(CCN2C(=O)[C@H]3[C@H](C(=O)Nc4cccc(SC)c4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)CC1 ZINC000252585549 572264689 /nfs/dbraw/zinc/26/46/89/572264689.db2.gz JILZOJYEDAWQGU-LKXZCJLHSA-N 0 3 609.837 3.076 50 0 KGAAHN CCN1CCN(CCN2C(=O)[C@H]3[C@H](C(=O)Nc4cccc(SC)c4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)CC1 ZINC000252585550 572264700 /nfs/dbraw/zinc/26/47/00/572264700.db2.gz JILZOJYEDAWQGU-VYTMLQIFSA-N 0 3 609.837 3.076 50 0 KGAAHN CCN1CCN(CCN2C(=O)[C@H]3[C@H](C(=O)Nc4cccc(SC)c4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)CC1 ZINC000252585551 572264703 /nfs/dbraw/zinc/26/47/03/572264703.db2.gz JILZOJYEDAWQGU-YUQCNNNTSA-N 0 3 609.837 3.076 50 0 KGAAHN CCN1CCN(CCN2C(=O)[C@H]3[C@H](C(=O)Nc4ccc(F)c(Cl)c4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)CC1 ZINC000252586226 572265213 /nfs/dbraw/zinc/26/52/13/572265213.db2.gz OINKBIOQNOEMIE-CWRANRHESA-N 0 3 616.178 3.147 50 0 KGAAHN CCN1CCN(CCN2C(=O)[C@H]3[C@H](C(=O)Nc4ccc(F)c(Cl)c4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)CC1 ZINC000252586227 572265232 /nfs/dbraw/zinc/26/52/32/572265232.db2.gz OINKBIOQNOEMIE-DEMPKNSMSA-N 0 3 616.178 3.147 50 0 KGAAHN CCN1CCN(CCN2C(=O)[C@H]3[C@H](C(=O)Nc4ccc(F)c(Cl)c4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)CC1 ZINC000252586228 572265218 /nfs/dbraw/zinc/26/52/18/572265218.db2.gz OINKBIOQNOEMIE-HFRZGSPSSA-N 0 3 616.178 3.147 50 0 KGAAHN CCN1CCN(CCN2C(=O)[C@H]3[C@H](C(=O)Nc4ccc(F)c(Cl)c4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)CC1 ZINC000252586229 572265208 /nfs/dbraw/zinc/26/52/08/572265208.db2.gz OINKBIOQNOEMIE-LXFSMYQBSA-N 0 3 616.178 3.147 50 0 KGAAHN CCN1CCC[C@@H]1CN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(C)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1C ZINC000252586299 572265266 /nfs/dbraw/zinc/26/52/66/572265266.db2.gz OYJAGWBVJSCPKR-AJYWREJVSA-N 0 3 534.701 3.263 50 0 KGAAHN CCN1CCC[C@@H]1CN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(C)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@H]1CCCC[C@@H]1C ZINC000252586300 572265255 /nfs/dbraw/zinc/26/52/55/572265255.db2.gz OYJAGWBVJSCPKR-PCHOAQRKSA-N 0 3 534.701 3.263 50 0 KGAAHN CCN1CCC[C@@H]1CN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(C)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1C ZINC000252586301 572265261 /nfs/dbraw/zinc/26/52/61/572265261.db2.gz OYJAGWBVJSCPKR-RAKQSQEBSA-N 0 3 534.701 3.263 50 0 KGAAHN CCN1CCC[C@@H]1CN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(C)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@H]1CCCC[C@H]1C ZINC000252586302 572265272 /nfs/dbraw/zinc/26/52/72/572265272.db2.gz OYJAGWBVJSCPKR-VIKRUHJBSA-N 0 3 534.701 3.263 50 0 KGAAHN CCN1CCN(CCCN2C(=O)[C@H]3[C@H](C(=O)Nc4cccc(Cl)c4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)CC1 ZINC000252587149 572265982 /nfs/dbraw/zinc/26/59/82/572265982.db2.gz VWHYZMLYYOVUPO-IFBKVWNHSA-N 0 3 612.215 3.398 50 0 KGAAHN CCN1CCN(CCCN2C(=O)[C@H]3[C@H](C(=O)Nc4cccc(Cl)c4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)CC1 ZINC000252587150 572266001 /nfs/dbraw/zinc/26/60/01/572266001.db2.gz VWHYZMLYYOVUPO-LKXZCJLHSA-N 0 3 612.215 3.398 50 0 KGAAHN CCN1CCN(CCCN2C(=O)[C@H]3[C@H](C(=O)Nc4cccc(Cl)c4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)CC1 ZINC000252587151 572265989 /nfs/dbraw/zinc/26/59/89/572265989.db2.gz VWHYZMLYYOVUPO-VYTMLQIFSA-N 0 3 612.215 3.398 50 0 KGAAHN CCN1CCN(CCCN2C(=O)[C@H]3[C@H](C(=O)Nc4cccc(Cl)c4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)CC1 ZINC000252587152 572265993 /nfs/dbraw/zinc/26/59/93/572265993.db2.gz VWHYZMLYYOVUPO-YUQCNNNTSA-N 0 3 612.215 3.398 50 0 KGAAHN COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)NCCCN(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000253403031 572285709 /nfs/dbraw/zinc/28/57/09/572285709.db2.gz GWKMRXKCHRCYFQ-ZCYQVOJMSA-N 0 3 600.782 3.465 50 0 KGAAHN COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NCCCN(C)C)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000253408460 572286859 /nfs/dbraw/zinc/28/68/59/572286859.db2.gz KTISMPRPMWTYRV-FIPFOOKPSA-N 0 3 568.715 3.367 50 0 KGAAHN CC(=O)Oc1ccc(N2C(=O)C3=C(C(O)n4nnc5ccccc54)N4c5ccccc5C=C[C@H]4C3C2=O)cc1 ZINC000253487222 572290362 /nfs/dbraw/zinc/29/03/62/572290362.db2.gz HBMOWCNXOACRIR-CQJMVLFOSA-N 0 3 519.517 3.087 50 0 KGAAHN CC(=O)Oc1ccc(N2C(=O)C3=C(C(O)n4nnc5ccccc54)N4c5ccccc5C=C[C@@H]4C3C2=O)cc1 ZINC000253487223 572290394 /nfs/dbraw/zinc/29/03/94/572290394.db2.gz HBMOWCNXOACRIR-KEVKATSASA-N 0 3 519.517 3.087 50 0 KGAAHN CC(=O)Oc1ccc(N2C(=O)C3=C(C(O)n4nnc5ccccc54)N4c5ccccc5C=C[C@@H]4C3C2=O)cc1 ZINC000253487224 572290325 /nfs/dbraw/zinc/29/03/25/572290325.db2.gz HBMOWCNXOACRIR-RSYZFUPGSA-N 0 3 519.517 3.087 50 0 KGAAHN CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CCC[C@H](C(=O)NCCN4CCCC[C@H]4C)C3)cc21 ZINC000254812673 572303605 /nfs/dbraw/zinc/30/36/05/572303605.db2.gz RNOGSFPUCUUSHE-QUCCMNQESA-N 0 3 569.566 3.140 50 0 KGAAHN CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CCC[C@@H](C(=O)NCCN4CCCC[C@H]4C)C3)cc21 ZINC000254812674 572303568 /nfs/dbraw/zinc/30/35/68/572303568.db2.gz RNOGSFPUCUUSHE-UYAOXDASSA-N 0 3 569.566 3.140 50 0 KGAAHN O=[S@](O[C@@]1(C2=NCCN2)[C@@H]([S@@](=O)Oc2ccccc2)N2CCNC2=C(S(=O)(=O)c2ccccc2)[C@H]1c1cccnc1)c1ccccc1 ZINC000254851696 572303748 /nfs/dbraw/zinc/30/37/48/572303748.db2.gz NUYBYFCXANVATG-GBHMJUBSSA-N 0 3 689.841 3.276 50 0 KGAAHN O=[S@](O[C@]1(C2=NCCN2)[C@H](c2cccnc2)C(S(=O)(=O)c2ccccc2)=C2NCCN2[C@H]1[S@@](=O)Oc1ccccc1)c1ccccc1 ZINC000254851700 572303786 /nfs/dbraw/zinc/30/37/86/572303786.db2.gz NUYBYFCXANVATG-KRXMAHKASA-N 0 3 689.841 3.276 50 0 KGAAHN O=C(NCC1CCN(Cc2ccc(F)cc2)CC1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)CCC(=O)NCC1 ZINC000257179286 1059079141 /nfs/dbraw/zinc/07/91/41/1059079141.db2.gz IINAYMVWSQDBLX-RUZDIDTESA-N 0 3 558.720 3.151 50 0 KGAAHN O=C(NCC1CCN(Cc2ccc(F)cc2)CC1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)CCC(=O)NCC1 ZINC000257179288 1059079056 /nfs/dbraw/zinc/07/90/56/1059079056.db2.gz IINAYMVWSQDBLX-VWLOTQADSA-N 0 3 558.720 3.151 50 0 KGAAHN COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@@H](CO)[C@@H]2C(=O)NCCCN2CCc3ccccc3C2)OCO4)cc(OC)c1OC ZINC000257190327 1059082749 /nfs/dbraw/zinc/08/27/49/1059082749.db2.gz ONYNQCZXQGZGQL-AUSNPOTESA-N 0 3 604.700 3.409 50 0 KGAAHN COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@@H](CO)[C@@H]2C(=O)N(CCN(C)C)Cc2ccccc2)OCO4)cc(OC)c1OC ZINC000257193867 1059083438 /nfs/dbraw/zinc/08/34/38/1059083438.db2.gz SBNZJAREDGTPBL-ONEAYSBLSA-N 0 3 592.689 3.435 50 0 KGAAHN CN1C(=O)C(Cc2c(Cl)cccc2Cl)(CN2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)C(=O)N(C)C1=S ZINC000263585918 572121244 /nfs/dbraw/zinc/12/12/44/572121244.db2.gz NWAGSDVYYITWJG-JKSUJKDBSA-N 0 3 533.481 3.019 50 0 KGAAHN COC(=O)c1cn([C@H]2C[C@@H](C(=O)NC3CCCCCC3)N(C3CCN(Cc4ccccc4)CC3)C2)nn1 ZINC000299770837 572135725 /nfs/dbraw/zinc/13/57/25/572135725.db2.gz MWCPPSMGYWUXIR-AHWVRZQESA-N 0 3 508.667 3.184 50 0 KGAAHN CN(C(=O)C1CCN(c2cccc3c2C(=O)N(CCc2ccccc2F)C3=O)CC1)C1CCN(C)CC1 ZINC000299779482 572136192 /nfs/dbraw/zinc/13/61/92/572136192.db2.gz FUHZCPNDVFKBDA-UHFFFAOYSA-N 0 3 506.622 3.433 50 0 KGAAHN COc1c2c(c(CNC(=O)c3ccc(NC(=O)COc4ccccc4)cc3)c3c1CN(C)CC3)OCO2 ZINC000524729358 1059011515 /nfs/dbraw/zinc/01/15/15/1059011515.db2.gz PQZIGQULILFWNW-UHFFFAOYSA-N 0 3 503.555 3.359 50 0 KGAAHN COc1ccc(OCC(=O)Nc2ccc(C(=O)NCc3c4c(c(OC)c5c3CCN(C)C5)OCO4)cc2)cc1 ZINC000524729850 1059012288 /nfs/dbraw/zinc/01/22/88/1059012288.db2.gz LTGWRNTVVYHTBD-UHFFFAOYSA-N 0 3 533.581 3.368 50 0 KGAAHN COc1c2c(c(CNC(=O)c3cccc(NC(=O)COc4ccccc4)c3)c3c1CN(C)CC3)OCO2 ZINC000524729937 1059012060 /nfs/dbraw/zinc/01/20/60/1059012060.db2.gz OYSADJQTNNRUKQ-UHFFFAOYSA-N 0 3 503.555 3.359 50 0 KGAAHN COc1ccc(OCC(=O)Nc2cccc(C(=O)NCc3c4c(c(OC)c5c3CCN(C)C5)OCO4)c2)cc1 ZINC000524730436 1059012907 /nfs/dbraw/zinc/01/29/07/1059012907.db2.gz JBMVFLYWEAVUEY-UHFFFAOYSA-N 0 3 533.581 3.368 50 0 KGAAHN Cn1ccc2cc(NC(=O)C3(N(Cc4ccco4)C(=O)CN4C(=O)c5ccccc5C4=O)CCN(C)CC3)ccc21 ZINC000575442998 1059539533 /nfs/dbraw/zinc/53/95/33/1059539533.db2.gz MVQLGGXPFYXLEJ-UHFFFAOYSA-N 0 3 553.619 3.499 50 0 KGAAHN CN1CCC(C(=O)NCCCN2CCOCC2)(N(CCc2c[nH]c3ccccc23)C(=O)c2ccccc2)CC1 ZINC000575443622 1059539333 /nfs/dbraw/zinc/53/93/33/1059539333.db2.gz DXOODUIPQIZPEF-UHFFFAOYSA-N 0 3 531.701 3.156 50 0 KGAAHN CN1CCC(C(=O)NCc2cccnc2)(N(CCc2c[nH]c3ccccc23)C(=O)CN2C(=O)c3ccccc3C2=O)CC1 ZINC000575443666 1059539220 /nfs/dbraw/zinc/53/92/20/1059539220.db2.gz GZAAFVGAPOXDGT-UHFFFAOYSA-N 0 3 578.673 3.011 50 0 KGAAHN CNC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1C1CCN(Cc2ccc(OC)c(Cn3cccn3)c2)CC1 ZINC000575553110 1059575841 /nfs/dbraw/zinc/57/58/41/1059575841.db2.gz VFOXHGBFNDLVNG-SVBPBHIXSA-N 0 3 503.647 3.172 50 0 KGAAHN Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(N2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)CC1 ZINC000618255831 1059569418 /nfs/dbraw/zinc/56/94/18/1059569418.db2.gz ALSUJTOEKLKWJA-UHFFFAOYSA-N 0 3 501.575 3.147 50 0 KGAAHN CCCNc1ncc(CN2CC[C@@]34c5ccccc5N(CC(=O)NCCCOc5cccc(c5)[C@H]23)C4=O)cn1 ZINC000952856577 1059586542 /nfs/dbraw/zinc/58/65/42/1059586542.db2.gz OVRKLEMHFHGHNA-BHBYDHKZSA-N 0 3 526.641 3.429 50 0 KGAAHN O=C1NCCc2ccc(cc2)OCCCn2cc(nn2)CC12CCN(Cc1ccc(N3CCCC3=O)cc1)CC2 ZINC000952856787 1059587777 /nfs/dbraw/zinc/58/77/77/1059587777.db2.gz BJHPPMYIEFYPBN-UHFFFAOYSA-N 0 3 542.684 3.371 50 0 KGAAHN COc1ccc2cc1OCCn1cc(nn1)CO[C@H]1CN(C(=O)c3ccc(CN4CCc5ccccc5C4)cc3)C[C@@H]1NC2=O ZINC000952856996 1059589468 /nfs/dbraw/zinc/58/94/68/1059589468.db2.gz GBJFSDOCLJHMRR-NYDCQLBNSA-N 0 3 608.699 3.077 50 0 KGAAHN O=C(CN1CCCCCC1)N1CC[C@@]23c4ccccc4N(CC(=O)NCCCOc4cccc(c4)[C@H]12)C3=O ZINC000952857433 1059591592 /nfs/dbraw/zinc/59/15/92/1059591592.db2.gz GXUSGSYELDLBLP-MFMCTBQISA-N 0 3 516.642 3.019 50 0 KGAAHN COc1ccc2cc1OCc1cn(nn1)CCCN(Cc1sccc1Cl)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC2=O ZINC000952857789 1059593461 /nfs/dbraw/zinc/59/34/61/1059593461.db2.gz UTVGCPUPVOQSMI-AUUGNALLSA-N 0 3 704.294 3.393 50 0 KGAAHN COc1ccc2cc1OCc1cn(nn1)CCCN(Cc1ccc(F)cc1Cl)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC2=O ZINC000952857828 1059593713 /nfs/dbraw/zinc/59/37/13/1059593713.db2.gz PYZPPERDCFQZNL-RKYHASQBSA-N 0 3 716.255 3.471 50 0 KGAAHN C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCN(Cc2cc(CN3CCCCC3)cs2)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C ZINC000952859388 1059595593 /nfs/dbraw/zinc/59/55/93/1059595593.db2.gz UVJBREWYOZHYDH-QGLCMICJSA-N 0 3 711.933 3.449 50 0 KGAAHN COCCN1CC(=O)N[C@H]2CN(CC3(C)CCOCC3)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O ZINC000952859539 1059595509 /nfs/dbraw/zinc/59/55/09/1059595509.db2.gz YCJXOVMEFYHBKY-FIBWVYCGSA-N 0 3 595.737 3.411 50 0 KGAAHN CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CN(C3CCN(C(C)=O)CC3)CC[C@H]1OCc1cccc(c1)O2 ZINC000952861450 1059596108 /nfs/dbraw/zinc/59/61/08/1059596108.db2.gz AFXNNUPHIHSWEK-URLMMPGGSA-N 0 3 564.683 3.050 50 0 KGAAHN CC(C)(C(=O)N1CC[C@@]23c4ccccc4N(CC(=O)NCCCOc4cccc(c4)[C@H]12)C3=O)N1CCCC1 ZINC000952861999 1059598676 /nfs/dbraw/zinc/59/86/76/1059598676.db2.gz HRGMCDGAIASRBA-FREGXXQWSA-N 0 3 516.642 3.018 50 0 KGAAHN CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CN(C3CCN(C(=O)c4cnccn4)CC3)CC[C@H]1OCc1cccc(c1)O2 ZINC000952862486 1059602927 /nfs/dbraw/zinc/60/29/27/1059602927.db2.gz AJKHYAILUCUSFM-IOWSJCHKSA-N 0 3 628.730 3.134 50 0 KGAAHN O=C1NCCCn2cc(nn2)CC2(CCN(Cc3ccc(F)cc3Cl)CC2)C(=O)N[C@H]1Cc1ccccc1 ZINC000952862561 1059604256 /nfs/dbraw/zinc/60/42/56/1059604256.db2.gz BGPLPROAFZLRJG-VWLOTQADSA-N 0 3 539.055 3.143 50 0 KGAAHN CCOc1cc2cc(c1)C(=O)N(C)CC(=O)N[C@H]1CN(C(=O)CN3CCCCCC3)CC[C@H]1OCc1cccc(c1)O2 ZINC000952863397 1059612028 /nfs/dbraw/zinc/61/20/28/1059612028.db2.gz VTKRTLOXEJBTQP-URLMMPGGSA-N 0 3 578.710 3.442 50 0 KGAAHN COc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(Cc3cccn(C)c3=O)C[C@@H]1NC(=O)CC2 ZINC000952864144 1059624090 /nfs/dbraw/zinc/62/40/90/1059624090.db2.gz LRWHETCLCXOWPO-LOSJGSFVSA-N 0 3 503.599 3.408 50 0 KGAAHN CN(C)c1ccc(CN2CC[C@@]34c5ccccc5N(CC(=O)NCCCOc5cccc(c5)[C@H]23)C4=O)cn1 ZINC000952864329 1059626216 /nfs/dbraw/zinc/62/62/16/1059626216.db2.gz FLPILJQSXXOHOB-MFMCTBQISA-N 0 3 511.626 3.278 50 0 KGAAHN CCCCc1ncc(CN2CCC3(Cc4cn(nn4)CCCOc4ccc(cc4)CCNC3=O)CC2)[nH]1 ZINC000952864354 1059626275 /nfs/dbraw/zinc/62/62/75/1059626275.db2.gz FPYPWISBRAEWBO-UHFFFAOYSA-N 0 3 505.667 3.310 50 0 KGAAHN COc1cccc2c1OCCCn1cc(nn1)CCN(Cc1ccc(N3CCCC3=O)cc1)CCNC(=O)[C@H](Cc1ccccc1)NC2=O ZINC000952864396 1059627277 /nfs/dbraw/zinc/62/72/77/1059627277.db2.gz VNKBJUGBHZTAJV-YTTGMZPUSA-N 0 3 665.795 3.398 50 0 KGAAHN Cc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)CN3CCCCCC3)C[C@@H]1NC(=O)CN(C)C2=O ZINC000952865392 1059637035 /nfs/dbraw/zinc/63/70/35/1059637035.db2.gz WZRQWRNJMODBTL-RRPNLBNLSA-N 0 3 548.684 3.351 50 0 KGAAHN COc1cccc2c1OCCCn1cc(nn1)CCN(Cc1ccc(OCC(=O)N3CCCC3)cc1)CCNC(=O)[C@H](Cc1ccccc1)NC2=O ZINC000952865466 1059636826 /nfs/dbraw/zinc/63/68/26/1059636826.db2.gz QRGMZAGWZZWGMP-UMSFTDKQSA-N 0 3 709.848 3.273 50 0 KGAAHN COCCN1CC(=O)N[C@H]2CN(CCCn3ccnc3C)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O ZINC000952865765 1059641271 /nfs/dbraw/zinc/64/12/71/1059641271.db2.gz SGSZVQYPPGIEOF-IZEXYCQBSA-N 0 3 605.736 3.190 50 0 KGAAHN O=C1NCCCn2cc(nn2)CC2(CCN(Cc3ccccc3Cl)CC2)C(=O)N[C@H]1Cc1ccccc1 ZINC000952865951 1059643181 /nfs/dbraw/zinc/64/31/81/1059643181.db2.gz YNESMIBXRHKCBG-VWLOTQADSA-N 0 3 521.065 3.004 50 0 KGAAHN Cc1cc(N2C[C@@H]3NC(=O)CN(C4CC4)Cc4cccc(c4)Oc4cccc(c4)CO[C@H]3C2)nc(N)n1 ZINC000952866508 1059645288 /nfs/dbraw/zinc/64/52/88/1059645288.db2.gz AGRSGCAUMLYQEF-DQEYMECFSA-N 0 3 500.603 3.028 50 0 KGAAHN COc1cccc2c1OCCCn1cc(nn1)CCN(Cc1ccc3c(c1)CCO3)CCNC(=O)[C@H](Cc1ccccc1)NC2=O ZINC000952967292 1059648359 /nfs/dbraw/zinc/64/83/59/1059648359.db2.gz AIAGUDXKLSMGJZ-PMERELPUSA-N 0 3 624.742 3.206 50 0 KGAAHN COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CN(CC3(C)CCOCC3)C[C@@H]1NC(=O)CN(C)C2 ZINC000952971695 1059647490 /nfs/dbraw/zinc/64/74/90/1059647490.db2.gz FVMHGAFGQKYBID-IGKIAQTJSA-N 0 3 509.647 3.435 50 0 KGAAHN