smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])[C@H]1CCC[N@@H+](Cc2nnn(-c3ccc(OC(F)(F)F)cc3)c2-c2ccncc2)C1 ZINC000057345436 526322899 /nfs/dbraw/zinc/32/28/99/526322899.db2.gz USRQBMHRFMNTDC-HNNXBMFYSA-N 0 1 447.417 3.525 10 0 IHAEMN NC(=O)C1(N2CCCCC2)CCN(c2nncc(-c3ccc(C4CCCCC4)cc3)n2)CC1 ZINC000011952000 556676559 /nfs/dbraw/zinc/67/65/59/556676559.db2.gz AVCFATJYQVKJOG-UHFFFAOYSA-N 0 1 448.615 3.897 10 0 IHAEMN Cc1ccccc1NS(=O)(=O)c1cc2c(cc1Br)CCN2C(=O)C1CC1 ZINC000045913561 568783458 /nfs/dbraw/zinc/78/34/58/568783458.db2.gz BGOFEMATLVNQQI-UHFFFAOYSA-N 0 1 435.343 3.857 10 0 IHAEMN O=C([O-])COc1nc(Nc2ccc(F)c(F)c2)nc2c1C[N@H+](Cc1ccccc1)CC2 ZINC000073702105 527619734 /nfs/dbraw/zinc/61/97/34/527619734.db2.gz FYFTZAHEJNIQAN-UHFFFAOYSA-N 0 1 426.423 3.520 10 0 IHAEMN O=C([O-])COc1nc(Nc2ccc(F)c(F)c2)nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000073702105 527619741 /nfs/dbraw/zinc/61/97/41/527619741.db2.gz FYFTZAHEJNIQAN-UHFFFAOYSA-N 0 1 426.423 3.520 10 0 IHAEMN Cc1ccc2[nH]cc(CN(C)Cc3c(C(=O)N4CCOCC4)nc4c(C)cccn34)c2c1 ZINC000020204968 556997986 /nfs/dbraw/zinc/99/79/86/556997986.db2.gz SYXCIYSKNHXWLR-UHFFFAOYSA-N 0 1 431.540 3.537 10 0 IHAEMN O=C(NCCN1CCc2ccccc2C1)c1ccc2c(c1)CC(=O)N2Cc1ccccc1 ZINC000096386246 569398452 /nfs/dbraw/zinc/39/84/52/569398452.db2.gz PQPOKPUIGVWNGK-UHFFFAOYSA-N 0 1 425.532 3.564 10 0 IHAEMN Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)Cc2noc3ccccc32)CC1 ZINC000006781731 132278889 /nfs/dbraw/zinc/27/88/89/132278889.db2.gz ZUGAQXCNNWDZIZ-UHFFFAOYSA-N 0 1 426.948 3.661 10 0 IHAEMN COc1cc2c(cc1OC)CN([C@H]1CCCN(C(=O)c3cn(C)c4ccccc34)C1)CC2 ZINC000012297864 523033457 /nfs/dbraw/zinc/03/34/57/523033457.db2.gz LJRBNTJUJPJLKG-FQEVSTJZSA-N 0 1 433.552 3.858 10 0 IHAEMN COc1cc(=O)n2c(c1C(=O)N[C@H](C)c1ccco1)CCN(Cc1ccc(C)c(C)c1)CC2 ZINC000020598439 557126908 /nfs/dbraw/zinc/12/69/08/557126908.db2.gz YWIHBJJYPBAPQE-LJQANCHMSA-N 0 1 449.551 3.616 10 0 IHAEMN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3cccc(F)c3)c21 ZINC000002459247 557225506 /nfs/dbraw/zinc/22/55/06/557225506.db2.gz JWHCQZFPFOCEHK-UHFFFAOYSA-N 0 1 427.295 3.688 10 0 IHAEMN CCN(CC)C(=O)COc1ccc(NC(=O)[C@@]2(N(C)C)CCc3ccccc32)cc1Cl ZINC000170620898 569147843 /nfs/dbraw/zinc/14/78/43/569147843.db2.gz WXCXOMABGAXGBP-XMMPIXPASA-N 0 1 443.975 3.929 10 0 IHAEMN Cc1cccc2c1nc(CNC(=O)CCc1nc3ccc(F)cc3[nH]1)nc2N1CCCC1 ZINC000012099675 524966214 /nfs/dbraw/zinc/96/62/14/524966214.db2.gz BOQKWHGWWFNNPF-UHFFFAOYSA-N 0 1 432.503 3.803 10 0 IHAEMN O=C1N(C2Cc3ccccc3C2)C[C@@H]2C[C@@H](c3cccn3-c3nccs3)N3CCC[C@@]123 ZINC000012588399 527036741 /nfs/dbraw/zinc/03/67/41/527036741.db2.gz FBHKYZVSUMFQLQ-JTJYXVOQSA-N 0 1 430.577 3.839 10 0 IHAEMN Nc1cc(Cl)c(CC[NH+]2CCN(c3nsc4ccccc43)CC2)cc1CC(=O)[O-] ZINC000044136669 557220956 /nfs/dbraw/zinc/22/09/56/557220956.db2.gz VMQKWKNTSXIWGW-UHFFFAOYSA-N 0 1 430.961 3.524 10 0 in-vitro IHAEMN COc1cccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@@H](C)C3)c1 ZINC000004732352 568790393 /nfs/dbraw/zinc/79/03/93/568790393.db2.gz MYFRIBZFYQEAOU-NSHDSACASA-N 0 1 439.331 3.556 10 0 IHAEMN CCOc1ccccc1CNc1nc2c(c(OCC(=O)[O-])n1)C[N@H+](Cc1ccccc1)CC2 ZINC000073705829 521507864 /nfs/dbraw/zinc/50/78/64/521507864.db2.gz RUXAOLRPUYWJOA-UHFFFAOYSA-N 0 1 448.523 3.509 10 0 IHAEMN CCOc1ccccc1CNc1nc2c(c(OCC(=O)[O-])n1)C[N@@H+](Cc1ccccc1)CC2 ZINC000073705829 521507873 /nfs/dbraw/zinc/50/78/73/521507873.db2.gz RUXAOLRPUYWJOA-UHFFFAOYSA-N 0 1 448.523 3.509 10 0 IHAEMN O=C([O-])[C@@H]1CCC[N@@H+](Cc2nnn(-c3cccc(C(F)(F)F)c3)c2-c2ccncc2)C1 ZINC000057345341 526272585 /nfs/dbraw/zinc/27/25/85/526272585.db2.gz NBGJTWVVPSYQSR-OAHLLOKOSA-N 0 1 431.418 3.645 10 0 IHAEMN O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2[nH]nc(C(=O)NCc3ccccc3)c2C1 ZINC000034797124 527219996 /nfs/dbraw/zinc/21/99/96/527219996.db2.gz BLPBHMQGODQTNL-UHFFFAOYSA-N 0 1 443.334 3.774 10 0 IHAEMN O=C(NCc1ccc(F)cc1)C1CCN(c2nc3ccc(Br)cc3[nH]2)CC1 ZINC000033071247 556851586 /nfs/dbraw/zinc/85/15/86/556851586.db2.gz NTCSRJOHNQPJJO-UHFFFAOYSA-N 0 1 431.309 3.997 10 0 IHAEMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(F)cc3)cc2)n1 ZINC000012572036 524590769 /nfs/dbraw/zinc/59/07/69/524590769.db2.gz LPJIDYJNVXEORA-UHFFFAOYSA-N 0 1 431.518 3.842 10 0 IHAEMN COCCN1CCCN(C(=O)Cc2c(C)nn(-c3ccc(Cl)cc3Cl)c2C)CC1 ZINC000072273646 556452046 /nfs/dbraw/zinc/45/20/46/556452046.db2.gz XOAQJHVCOBTNTB-UHFFFAOYSA-N 0 1 439.387 3.519 10 0 IHAEMN CCOC(=O)N1CCC(N2C[C@@H]3C[C@H]2C(=O)N3c2cc(-c3ccccc3)ccc2OC)CC1 ZINC000014957192 557176432 /nfs/dbraw/zinc/17/64/32/557176432.db2.gz DKXWHLQTKJIDTA-GMAHTHKFSA-N 0 1 449.551 3.773 10 0 IHAEMN Cc1onc(-c2ccncc2)c1C(=O)NCCCN1CCN(c2cc(C)ccc2C)CC1 ZINC000035478635 569587715 /nfs/dbraw/zinc/58/77/15/569587715.db2.gz RJXHIIAJBWAQRC-UHFFFAOYSA-N 0 1 433.556 3.604 10 0 IHAEMN O=C(NCCN1CCC(c2ccccc2)CC1)c1cn(Cc2ccc(F)cc2Cl)nn1 ZINC000012836997 526300390 /nfs/dbraw/zinc/30/03/90/526300390.db2.gz GRGKWQDUVQXGIA-UHFFFAOYSA-N 0 1 441.938 3.728 10 0 IHAEMN O=C([O-])COc1nc(Nc2c(F)cccc2F)nc2c1C[N@H+](Cc1ccccc1)CC2 ZINC000073702016 527620170 /nfs/dbraw/zinc/62/01/70/527620170.db2.gz WOYYBFWMQBSTQG-UHFFFAOYSA-N 0 1 426.423 3.520 10 0 IHAEMN O=C([O-])COc1nc(Nc2c(F)cccc2F)nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000073702016 527620174 /nfs/dbraw/zinc/62/01/74/527620174.db2.gz WOYYBFWMQBSTQG-UHFFFAOYSA-N 0 1 426.423 3.520 10 0 IHAEMN COc1ccc(C(=O)NC2CC2)c(OC2CCN(Cc3cc(=O)c4ccccc4[nH]3)CC2)c1 ZINC000012435796 523684038 /nfs/dbraw/zinc/68/40/38/523684038.db2.gz ZUNHHORLWNSEBE-UHFFFAOYSA-N 0 1 447.535 3.885 10 0 IHAEMN COc1ccc(-c2nc(CN3CCC(C(=O)NC4CCCC4)CC3)c(C)o2)cc1OC ZINC000005043064 562943839 /nfs/dbraw/zinc/94/38/39/562943839.db2.gz GSOGEUGLDVAYNR-UHFFFAOYSA-N 0 1 427.545 3.938 10 0 IHAEMN CCOC(=O)CN1c2ccccc2CC[C@H](Sc2nc(-c3ccc(C)cc3)n[nH]2)C1=O ZINC000008681101 562961636 /nfs/dbraw/zinc/96/16/36/562961636.db2.gz ZPFPOOIJAQITQP-IBGZPJMESA-N 0 1 436.537 3.783 10 0 IHAEMN COc1cccc(CNC(=O)CC[C@H]2CCCN(c3cc(C)nc(N4CCCC4)n3)C2)c1 ZINC000013594333 132351394 /nfs/dbraw/zinc/35/13/94/132351394.db2.gz OODPIASNBQPUTF-HXUWFJFHSA-N 0 1 437.588 3.707 10 0 IHAEMN C[C@@H]1Cc2ccccc2N1c1nc2c(c(OCC(=O)[O-])n1)C[N@H+](Cc1ccccc1)CC2 ZINC000073698691 525537154 /nfs/dbraw/zinc/53/71/54/525537154.db2.gz ABJYBCORKOVUMW-QGZVFWFLSA-N 0 1 430.508 3.581 10 0 IHAEMN C[C@@H]1Cc2ccccc2N1c1nc2c(c(OCC(=O)[O-])n1)C[N@@H+](Cc1ccccc1)CC2 ZINC000073698691 525537166 /nfs/dbraw/zinc/53/71/66/525537166.db2.gz ABJYBCORKOVUMW-QGZVFWFLSA-N 0 1 430.508 3.581 10 0 IHAEMN O=C([O-])[C@@H]1CCC[N@@H+](Cc2nnn(-c3ccc(C(F)(F)F)cc3)c2-c2ccncc2)C1 ZINC000057345376 526272806 /nfs/dbraw/zinc/27/28/06/526272806.db2.gz ABAIMDROAOOJOQ-OAHLLOKOSA-N 0 1 431.418 3.645 10 0 IHAEMN Cc1nn(-c2ccc(C)cc2)c2nc(N3CCC[C@H](C(=O)NCc4cn[nH]c4C)C3)sc12 ZINC000097937932 556626503 /nfs/dbraw/zinc/62/65/03/556626503.db2.gz WONGNJAMFXTKPJ-KRWDZBQOSA-N 0 1 449.584 3.663 10 0 IHAEMN COc1ccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@@H](C)C3)cc1 ZINC000004732360 568790442 /nfs/dbraw/zinc/79/04/42/568790442.db2.gz CUQATYNGLHCACX-NSHDSACASA-N 0 1 439.331 3.556 10 0 IHAEMN CCc1nc(-c2ccc(C)c(S(=O)(=O)NC3CCN(Cc4ccccc4)CC3)c2)no1 ZINC000035453874 522146833 /nfs/dbraw/zinc/14/68/33/522146833.db2.gz LEAWZUITNGYQPW-UHFFFAOYSA-N 0 1 440.569 3.550 10 0 IHAEMN O=C(CCc1nc2ccc(F)cc2[nH]1)N1CC[C@H]2[C@H](CCC(=O)N2CCc2ccccc2)C1 ZINC000299791671 568757765 /nfs/dbraw/zinc/75/77/65/568757765.db2.gz FACJWGNXKMHRMJ-XXBNENTESA-N 0 1 448.542 3.717 10 0 IHAEMN O=C(OCc1ccccc1)[C@H]1CN(Cc2cccnc2)C[C@@H]1C(=O)OCc1ccccc1 ZINC000575444894 568884609 /nfs/dbraw/zinc/88/46/09/568884609.db2.gz ZWFLOOQFVICMGV-ZEQRLZLVSA-N 0 1 430.504 3.616 10 0 IHAEMN Cc1ccc(NC(=O)CN2CCN(C(C)C)CC2)cc1Nc1nccc(-c2cccnc2)n1 ZINC000091362124 525052280 /nfs/dbraw/zinc/05/22/80/525052280.db2.gz WGYFYPNXFDKOED-UHFFFAOYSA-N 0 1 445.571 3.555 10 0 IHAEMN C[C@H](NC(=O)C1CC1)c1nnc2n1CCN(Cc1ccc(OCc3ccccc3)cc1)CC2 ZINC000011981544 556678580 /nfs/dbraw/zinc/67/85/80/556678580.db2.gz SLWNOHBTQQILME-IBGZPJMESA-N 0 1 445.567 3.503 10 0 IHAEMN O=C(Cc1ccnc(Cl)n1)c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F ZINC000095912912 557161387 /nfs/dbraw/zinc/16/13/87/557161387.db2.gz JENXIOQPSJSXEN-UHFFFAOYSA-N 0 1 441.818 3.774 10 0 IHAEMN CCN1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2cc(-c3cccs3)on2)CC1 ZINC000021707536 521697765 /nfs/dbraw/zinc/69/77/65/521697765.db2.gz DFHXVRICBSZUEE-UHFFFAOYSA-N 0 1 440.525 3.584 10 0 IHAEMN COc1ccc([C@@H](CC(=O)NCCCN2CCN(c3ccccc3)CC2)n2cccc2)cc1 ZINC000020997642 525169475 /nfs/dbraw/zinc/16/94/75/525169475.db2.gz COYOBHNLLHTGPO-AREMUKBSSA-N 0 1 446.595 3.805 10 0 IHAEMN O=C([O-])[C@H]1CCC[N@@H+](Cc2nnn(-c3cccc(C(F)(F)F)c3)c2-c2ccncc2)C1 ZINC000057345336 526322823 /nfs/dbraw/zinc/32/28/23/526322823.db2.gz NBGJTWVVPSYQSR-HNNXBMFYSA-N 0 1 431.418 3.645 10 0 IHAEMN CCC(=O)N[C@@H](c1nnc2n1CCN(Cc1c(OC)ccc3ccccc31)CC2)C(C)C ZINC000014889194 556456186 /nfs/dbraw/zinc/45/61/86/556456186.db2.gz FDEAUEXRIUECSC-XMMPIXPASA-N 0 1 435.572 3.722 10 0 IHAEMN CCc1ccc(CNc2nc3c(c(OCC(=O)[O-])n2)C[N@H+](Cc2ccccc2)CC3)cc1 ZINC000073705346 523949498 /nfs/dbraw/zinc/94/94/98/523949498.db2.gz MRCPNWRBFLVOKL-UHFFFAOYSA-N 0 1 432.524 3.673 10 0 IHAEMN CCc1ccc(CNc2nc3c(c(OCC(=O)[O-])n2)C[N@@H+](Cc2ccccc2)CC3)cc1 ZINC000073705346 523949504 /nfs/dbraw/zinc/94/95/04/523949504.db2.gz MRCPNWRBFLVOKL-UHFFFAOYSA-N 0 1 432.524 3.673 10 0 IHAEMN Cc1ccc(CNCc2cccn2-c2nnc(N3CCN(c4ccccc4)CC3)s2)o1 ZINC000020942762 524585211 /nfs/dbraw/zinc/58/52/11/524585211.db2.gz VHORNFMHHHBMST-UHFFFAOYSA-N 0 1 434.569 3.847 10 0 IHAEMN COc1ccc([C@H](CC(=O)NCCCN2CCN(c3ccccc3)CC2)n2cccc2)cc1 ZINC000020997644 525344200 /nfs/dbraw/zinc/34/42/00/525344200.db2.gz COYOBHNLLHTGPO-SANMLTNESA-N 0 1 446.595 3.805 10 0 IHAEMN O=C([O-])[C@@H]1CCC[N@@H+](Cc2nnn(-c3cccc(OC(F)(F)F)c3)c2-c2ccncc2)C1 ZINC000057345404 526273181 /nfs/dbraw/zinc/27/31/81/526273181.db2.gz JNOHLLOGQBDVDK-OAHLLOKOSA-N 0 1 447.417 3.525 10 0 IHAEMN O=C(CSc1nc2[nH]ncc2c(=O)n1-c1cccc2ccccc21)NCc1cccs1 ZINC000003019131 569435601 /nfs/dbraw/zinc/43/56/01/569435601.db2.gz BMYQHBXSKKDJFK-UHFFFAOYSA-N 0 1 447.545 3.732 10 0 IHAEMN O=C([O-])COc1nc(NCCCc2ccccc2)nc2c1C[N@H+](Cc1ccccc1)CC2 ZINC000073707863 527619932 /nfs/dbraw/zinc/61/99/32/527619932.db2.gz QNHCRTGTJFTANL-UHFFFAOYSA-N 0 1 432.524 3.543 10 0 IHAEMN O=C([O-])COc1nc(NCCCc2ccccc2)nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000073707863 527619936 /nfs/dbraw/zinc/61/99/36/527619936.db2.gz QNHCRTGTJFTANL-UHFFFAOYSA-N 0 1 432.524 3.543 10 0 IHAEMN CC(C)C[C@H](NC(=O)[C@@H](N[C@H](CO)c1ccccc1)C(C)C)C(=O)Nc1ccccc1 ZINC000071788325 556888326 /nfs/dbraw/zinc/88/83/26/556888326.db2.gz ZQVWSJFZTHUZSC-ZRBLBEILSA-N 0 1 425.573 3.504 10 0 IHAEMN CN(c1nc2ccccc2s1)C1CCN(C[C@H](O)COc2ccc(F)c(F)c2)CC1 ZINC000000537944 562918114 /nfs/dbraw/zinc/91/81/14/562918114.db2.gz OZFSWVOEXHGDES-INIZCTEOSA-N 0 1 433.524 3.915 10 0 in-man IHAEMN CCN(c1cccc(C)c1)c1nc2c(c(OCC(=O)[O-])n1)C[N@H+](Cc1ccccc1)CC2 ZINC000073698423 521496896 /nfs/dbraw/zinc/49/68/96/521496896.db2.gz LCSGQVSIYIPYMK-UHFFFAOYSA-N 0 1 432.524 3.965 10 0 IHAEMN CCN(c1cccc(C)c1)c1nc2c(c(OCC(=O)[O-])n1)C[N@@H+](Cc1ccccc1)CC2 ZINC000073698423 521496904 /nfs/dbraw/zinc/49/69/04/521496904.db2.gz LCSGQVSIYIPYMK-UHFFFAOYSA-N 0 1 432.524 3.965 10 0 IHAEMN CCN1CCN(c2cc(C(C)C)nc(SCc3ccc(C(=O)NC4CC4)cc3)n2)CC1 ZINC000036049752 521696487 /nfs/dbraw/zinc/69/64/87/521696487.db2.gz LPVAYUHNMAAGSO-UHFFFAOYSA-N 0 1 439.629 3.926 10 0 IHAEMN O=C([O-])[C@@H]1CCC[N@@H+](Cc2nnn(-c3ccc(OC(F)(F)F)cc3)c2-c2ccncc2)C1 ZINC000057345441 526272418 /nfs/dbraw/zinc/27/24/18/526272418.db2.gz USRQBMHRFMNTDC-OAHLLOKOSA-N 0 1 447.417 3.525 10 0 IHAEMN C[C@@H](c1ccon1)N(C)C1CCN(c2ccc(CC(=O)NCc3ccccn3)cc2)CC1 ZINC000011786045 132339756 /nfs/dbraw/zinc/33/97/56/132339756.db2.gz PUPXFDFDHFWWDD-IBGZPJMESA-N 0 1 433.556 3.590 10 0 IHAEMN C[C@H]1Cc2ccccc2N1c1nc2c(c(OCC(=O)[O-])n1)C[N@H+](Cc1ccccc1)CC2 ZINC000073698695 524994017 /nfs/dbraw/zinc/99/40/17/524994017.db2.gz ABJYBCORKOVUMW-KRWDZBQOSA-N 0 1 430.508 3.581 10 0 IHAEMN C[C@H]1Cc2ccccc2N1c1nc2c(c(OCC(=O)[O-])n1)C[N@@H+](Cc1ccccc1)CC2 ZINC000073698695 524994026 /nfs/dbraw/zinc/99/40/26/524994026.db2.gz ABJYBCORKOVUMW-KRWDZBQOSA-N 0 1 430.508 3.581 10 0 IHAEMN O=C([O-])COc1nc(NCc2ccc(Cl)cc2)nc2c1C[N@H+](Cc1ccccc1)CC2 ZINC000073706560 527620629 /nfs/dbraw/zinc/62/06/29/527620629.db2.gz VENRHHUAUNSTLY-UHFFFAOYSA-N 0 1 438.915 3.764 10 0 IHAEMN O=C([O-])COc1nc(NCc2ccc(Cl)cc2)nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000073706560 527620632 /nfs/dbraw/zinc/62/06/32/527620632.db2.gz VENRHHUAUNSTLY-UHFFFAOYSA-N 0 1 438.915 3.764 10 0 IHAEMN CCOc1ccccc1Nc1nc2c(c(OCC(=O)[O-])n1)C[N@H+](Cc1ccccc1)CC2 ZINC000073699727 521556692 /nfs/dbraw/zinc/55/66/92/521556692.db2.gz JEDDQUNNAXKKKA-UHFFFAOYSA-N 0 1 434.496 3.641 10 0 IHAEMN CCOc1ccccc1Nc1nc2c(c(OCC(=O)[O-])n1)C[N@@H+](Cc1ccccc1)CC2 ZINC000073699727 521556701 /nfs/dbraw/zinc/55/67/01/521556701.db2.gz JEDDQUNNAXKKKA-UHFFFAOYSA-N 0 1 434.496 3.641 10 0 IHAEMN COCCNC(=O)c1ccc(OC)cc1OC1CCN(Cc2ccc3ccccc3n2)CC1 ZINC000012307821 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O=C([O-])COc1nc(Nc2ccc3c(c2)CCC3)nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000073697956 527619831 /nfs/dbraw/zinc/61/98/31/527619831.db2.gz CRVNDCCIGGQKAB-UHFFFAOYSA-N 0 1 430.508 3.731 10 0 IHAEMN O=C(NC1CCCC1)c1cn([C@@H]2CCCN(Cc3ccc(OC(F)(F)F)cc3)C2)nn1 ZINC000012279173 527511730 /nfs/dbraw/zinc/51/17/30/527511730.db2.gz CDWJCWCSWDMMFK-QGZVFWFLSA-N 0 1 437.466 3.686 10 0 IHAEMN CCOc1ccc(Nc2nc3c(c(OCC(=O)[O-])n2)C[N@H+](Cc2ccccc2)CC3)cc1 ZINC000073699810 521140233 /nfs/dbraw/zinc/14/02/33/521140233.db2.gz RHDDTYFQOPMVTC-UHFFFAOYSA-N 0 1 434.496 3.641 10 0 IHAEMN CCOc1ccc(Nc2nc3c(c(OCC(=O)[O-])n2)C[N@@H+](Cc2ccccc2)CC3)cc1 ZINC000073699810 521140245 /nfs/dbraw/zinc/14/02/45/521140245.db2.gz RHDDTYFQOPMVTC-UHFFFAOYSA-N 0 1 434.496 3.641 10 0 IHAEMN O=C(NCc1ccccn1)[C@@H]1Cc2ccccc2N2CCN(Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000035869957 526764185 /nfs/dbraw/zinc/76/41/85/526764185.db2.gz HCJTURAXIVHSFD-NOZRDPDXSA-N 0 1 446.982 3.915 10 0 IHAEMN O=C([O-])COc1nc(NCc2cccc(Cl)c2)nc2c1C[N@H+](Cc1ccccc1)CC2 ZINC000073706476 527620127 /nfs/dbraw/zinc/62/01/27/527620127.db2.gz WQDMOQDGELWWMT-UHFFFAOYSA-N 0 1 438.915 3.764 10 0 IHAEMN O=C([O-])COc1nc(NCc2cccc(Cl)c2)nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000073706476 527620132 /nfs/dbraw/zinc/62/01/32/527620132.db2.gz WQDMOQDGELWWMT-UHFFFAOYSA-N 0 1 438.915 3.764 10 0 IHAEMN CC(C)C[C@H](NC(=O)[C@@H](N[C@@H](CO)c1ccccc1)C(C)C)C(=O)Nc1ccccc1 ZINC000071788324 556888233 /nfs/dbraw/zinc/88/82/33/556888233.db2.gz ZQVWSJFZTHUZSC-VABKMULXSA-N 0 1 425.573 3.504 10 0 IHAEMN CC(C)C[C@H](NC(=O)[C@H](N[C@@H](CO)c1ccccc1)C(C)C)C(=O)Nc1ccccc1 ZINC000213081734 557043110 /nfs/dbraw/zinc/04/31/10/557043110.db2.gz ZQVWSJFZTHUZSC-RJGXRXQPSA-N 0 1 425.573 3.504 10 0 IHAEMN Cc1ccc(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@H]5CCCO5)cc4c3)CC2)o1 ZINC000012200664 524441230 /nfs/dbraw/zinc/44/12/30/524441230.db2.gz VZOLBBZQSUFHAJ-HXUWFJFHSA-N 0 1 438.524 3.727 10 0 IHAEMN COc1ccc(NC(=O)c2cncc(NS(=O)(=O)c3ccc(C)cc3C)c2)c(OC)c1 ZINC000021931897 524653539 /nfs/dbraw/zinc/65/35/39/524653539.db2.gz DTPVLVXYCQAMJJ-UHFFFAOYSA-N 0 1 441.509 3.769 10 0 IHAEMN CSc1cccc(Nc2nc3c(c(OCC(=O)[O-])n2)C[N@H+](Cc2ccccc2)CC3)c1 ZINC000073700133 526140404 /nfs/dbraw/zinc/14/04/04/526140404.db2.gz WRHXUWMXPVGVPL-UHFFFAOYSA-N 0 1 436.537 3.964 10 0 IHAEMN CSc1cccc(Nc2nc3c(c(OCC(=O)[O-])n2)C[N@@H+](Cc2ccccc2)CC3)c1 ZINC000073700133 526140414 /nfs/dbraw/zinc/14/04/14/526140414.db2.gz WRHXUWMXPVGVPL-UHFFFAOYSA-N 0 1 436.537 3.964 10 0 IHAEMN O=C([O-])[C@H]1CCC[N@@H+](Cc2nnn(-c3cccc(OC(F)(F)F)c3)c2-c2ccncc2)C1 ZINC000057345400 526322344 /nfs/dbraw/zinc/32/23/44/526322344.db2.gz JNOHLLOGQBDVDK-HNNXBMFYSA-N 0 1 447.417 3.525 10 0 IHAEMN O=C(NC1CCCC1)c1cn([C@H]2CCCN(Cc3ccc(OC(F)(F)F)cc3)C2)nn1 ZINC000012279174 527511510 /nfs/dbraw/zinc/51/15/10/527511510.db2.gz CDWJCWCSWDMMFK-KRWDZBQOSA-N 0 1 437.466 3.686 10 0 IHAEMN O=C([O-])COc1nc(Nc2ccc(F)cc2F)nc2c1C[N@H+](Cc1ccccc1)CC2 ZINC000073701879 527620042 /nfs/dbraw/zinc/62/00/42/527620042.db2.gz DGIYTMKUKMNBLL-UHFFFAOYSA-N 0 1 426.423 3.520 10 0 IHAEMN O=C([O-])COc1nc(Nc2ccc(F)cc2F)nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000073701879 527620045 /nfs/dbraw/zinc/62/00/45/527620045.db2.gz DGIYTMKUKMNBLL-UHFFFAOYSA-N 0 1 426.423 3.520 10 0 IHAEMN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)Nc2cccc(F)c2)C[C@@H]1C ZINC000002459352 557225783 /nfs/dbraw/zinc/22/57/83/557225783.db2.gz BJQMSLDZPWAGQB-JTQLQIEISA-N 0 1 427.295 3.687 10 0 IHAEMN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)Nc2cccc(F)c2)C[C@H]1C ZINC000002459353 557225808 /nfs/dbraw/zinc/22/58/08/557225808.db2.gz BJQMSLDZPWAGQB-SNVBAGLBSA-N 0 1 427.295 3.687 10 0 IHAEMN