smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC[N@@H+](CCCNC(=O)CN1N=C(c2ccccc2)CCC1=O)Cc1ccccc1 ZINC000020688146 520501793 /nfs/dbraw/zinc/50/17/93/520501793.db2.gz MGLASPHVPYIZFE-UHFFFAOYSA-N 1 1 434.584 3.822 10 0 IHAEMO CCOC(=O)[C@H]1CCC[N@H+](Cc2nnn(-c3ccc(F)c(Cl)c3)c2-c2ccncc2)C1 ZINC000057345309 521301965 /nfs/dbraw/zinc/30/19/65/521301965.db2.gz KAKREXJUITVARD-INIZCTEOSA-N 1 1 443.910 3.897 10 0 IHAEMO CCOC(=O)[C@H]1CCC[N@@H+](Cc2nnn(-c3ccc(F)c(Cl)c3)c2-c2ccncc2)C1 ZINC000057345309 521301973 /nfs/dbraw/zinc/30/19/73/521301973.db2.gz KAKREXJUITVARD-INIZCTEOSA-N 1 1 443.910 3.897 10 0 IHAEMO C[C@@H](CNC(=O)c1ccc2ccccc2n1)Oc1cccc(C[N@H+](C)Cc2cnccn2)c1 ZINC000012135736 524721105 /nfs/dbraw/zinc/72/11/05/524721105.db2.gz RNDANHGQUOGUQC-IBGZPJMESA-N 1 1 441.535 3.854 10 0 IHAEMO C[C@@H](CNC(=O)c1ccc2ccccc2n1)Oc1cccc(C[N@@H+](C)Cc2cnccn2)c1 ZINC000012135736 524721116 /nfs/dbraw/zinc/72/11/16/524721116.db2.gz RNDANHGQUOGUQC-IBGZPJMESA-N 1 1 441.535 3.854 10 0 IHAEMO O=C1C[N@H+](Cc2cccc3nccnc23)C[C@@H](OCc2ccccn2)CN1C1CCCCC1 ZINC000020778783 527004244 /nfs/dbraw/zinc/00/42/44/527004244.db2.gz DCFSRGGZSKQZSA-HSZRJFAPSA-N 1 1 445.567 3.587 10 0 IHAEMO O=C1C[N@@H+](Cc2cccc3nccnc23)C[C@@H](OCc2ccccn2)CN1C1CCCCC1 ZINC000020778783 527004248 /nfs/dbraw/zinc/00/42/48/527004248.db2.gz DCFSRGGZSKQZSA-HSZRJFAPSA-N 1 1 445.567 3.587 10 0 IHAEMO CC(=O)N1CCN(Cc2ccc3c(c2)C[N@@H+](CC[C@H](C)c2ccc(C)o2)CCO3)CC1 ZINC000012128767 519587744 /nfs/dbraw/zinc/58/77/44/519587744.db2.gz BXZQGPXUBKHBQI-IBGZPJMESA-N 1 1 425.573 3.640 10 0 IHAEMO COc1ccc(CN(C)Cc2cccc(OC[C@@H](O)C[NH+]3CCCCCC3)c2)cc1OC ZINC000012744661 524006655 /nfs/dbraw/zinc/00/66/55/524006655.db2.gz XFCUVTADLGAOSU-QHCPKHFHSA-N 1 1 442.600 3.952 10 0 IHAEMO Cc1ccc2[nH]cc(C[N@H+](C)Cc3c(C(=O)N4CCOCC4)nc4c(C)cccn34)c2c1 ZINC000020204968 556997983 /nfs/dbraw/zinc/99/79/83/556997983.db2.gz SYXCIYSKNHXWLR-UHFFFAOYSA-N 1 1 431.540 3.537 10 0 IHAEMO CCN1CC[NH+](Cc2ccc(NC(=O)[C@@H]3CCCN(C(=O)c4cccc(C)c4)C3)cc2)CC1 ZINC000046044801 557025519 /nfs/dbraw/zinc/02/55/19/557025519.db2.gz VSBLMHIVOBHFGI-XMMPIXPASA-N 1 1 448.611 3.623 10 0 IHAEMO O=C(c1ccc(N2CCC([N@H+]3CC[C@H](c4ccc(F)cc4)C3)CC2)cc1)N1CCOCC1 ZINC000299757402 568755385 /nfs/dbraw/zinc/75/53/85/568755385.db2.gz JDVDTJMNZJQQOH-QFIPXVFZSA-N 1 1 437.559 3.756 10 0 IHAEMO O=C(NCC[N@H+]1CCc2ccccc2C1)c1ccc2c(c1)CC(=O)N2Cc1ccccc1 ZINC000096386246 569398451 /nfs/dbraw/zinc/39/84/51/569398451.db2.gz PQPOKPUIGVWNGK-UHFFFAOYSA-N 1 1 425.532 3.564 10 0 IHAEMO CCOC(=O)c1c(NC(=O)[C@H]([NH2+]CCN(C)C)c2ccccc2)sc2c1CCCC2 ZINC000022038361 521410414 /nfs/dbraw/zinc/41/04/14/521410414.db2.gz DJFIQLKIRFLHOF-HXUWFJFHSA-N 1 1 429.586 3.635 10 0 IHAEMO CCOC(=O)c1c(NC(=O)[C@@H]([NH2+]CCN(C)C)c2ccccc2)sc2c1CCCC2 ZINC000022038364 521410675 /nfs/dbraw/zinc/41/06/75/521410675.db2.gz DJFIQLKIRFLHOF-FQEVSTJZSA-N 1 1 429.586 3.635 10 0 IHAEMO COc1cc2c(cc1OC)C[N@H+]([C@H]1CCCN(C(=O)c3cn(C)c4ccccc34)C1)CC2 ZINC000012297864 523033448 /nfs/dbraw/zinc/03/34/48/523033448.db2.gz LJRBNTJUJPJLKG-FQEVSTJZSA-N 1 1 433.552 3.858 10 0 IHAEMO CN1CC[NH+](CCC(=O)N2CCc3c4ccccc4[nH]c3[C@@H]2c2ccccc2Cl)CC1 ZINC000020600445 523894424 /nfs/dbraw/zinc/89/44/24/523894424.db2.gz WKXHOMYEEQOYFN-VWLOTQADSA-N 1 1 436.987 3.933 10 0 IHAEMO C[N@H+]1CCC[C@H]1CCNC(=O)c1cnc(-c2ccc3c(c2)OCO3)nc1Nc1ccccc1 ZINC000034921913 555932343 /nfs/dbraw/zinc/93/23/43/555932343.db2.gz PPFMNWISMORWTE-IBGZPJMESA-N 1 1 445.523 3.830 10 0 IHAEMO COc1cc(=O)n2c(c1C(=O)N[C@H](C)c1ccco1)CC[N@H+](Cc1ccc(C)c(C)c1)CC2 ZINC000020598439 557126904 /nfs/dbraw/zinc/12/69/04/557126904.db2.gz YWIHBJJYPBAPQE-LJQANCHMSA-N 1 1 449.551 3.616 10 0 IHAEMO O=C1CC[C@@H]2C[N@@H+](Cc3cccc4ncccc34)CC[C@@H]2N1Cc1ccc2c(c1)OCO2 ZINC000299801800 568758183 /nfs/dbraw/zinc/75/81/83/568758183.db2.gz YDBCQAADPDLRLE-OFNKIYASSA-N 1 1 429.520 3.977 10 0 IHAEMO CN(Cc1cccnc1)C(=O)C1CC[NH+](C2CCN(CCCc3ccccc3)CC2)CC1 ZINC000012448501 523413500 /nfs/dbraw/zinc/41/35/00/523413500.db2.gz VEGZUZKIANFMTL-UHFFFAOYSA-N 1 1 434.628 3.849 10 0 IHAEMO CN(Cc1cccnc1)C(=O)C1CCN(C2CC[NH+](CCCc3ccccc3)CC2)CC1 ZINC000012448501 523413506 /nfs/dbraw/zinc/41/35/06/523413506.db2.gz VEGZUZKIANFMTL-UHFFFAOYSA-N 1 1 434.628 3.849 10 0 IHAEMO O=C(NCc1ccncc1)c1nnc(-c2ccc(C[N@H+]3CCc4ccccc4C3)cc2)o1 ZINC000021366839 526795563 /nfs/dbraw/zinc/79/55/63/526795563.db2.gz KZJWLJVKLBUFRH-UHFFFAOYSA-N 1 1 425.492 3.620 10 0 IHAEMO Cc1nc(NCc2cccc3c2OCO3)sc1-c1ccn(C[C@H]2CCC[N@H+](C)C2)n1 ZINC000012122834 527000372 /nfs/dbraw/zinc/00/03/72/527000372.db2.gz HVBXGEWLOVAXRL-INIZCTEOSA-N 1 1 425.558 3.998 10 0 IHAEMO C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3CC[C@]4(O)[C@H](C[C@@H]5[C@@H]4C[C@H](O)[C@@H]4C[C@H](O)CC[C@]54C)[C@@H]3C[N@H+]2C1 ZINC000242575052 557848008 /nfs/dbraw/zinc/84/80/08/557848008.db2.gz NQGYOUYEGZOZBN-DKELPQMZSA-N 1 1 431.661 3.678 10 0 IHAEMO CCCNC(=O)N[C@@H](C)[C@H]1c2cc(OC)c(OC)cc2CC[N@H+]1Cc1cccc(OC)c1 ZINC000036043237 568944114 /nfs/dbraw/zinc/94/41/14/568944114.db2.gz BSIUWBZADPXBNE-XDHUDOTRSA-N 1 1 441.572 3.910 10 0 IHAEMO CCCNC(=O)N[C@@H](C)[C@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1Cc1cccc(OC)c1 ZINC000036043237 568944117 /nfs/dbraw/zinc/94/41/17/568944117.db2.gz BSIUWBZADPXBNE-XDHUDOTRSA-N 1 1 441.572 3.910 10 0 IHAEMO CCN(Cc1ccncc1)Cc1ccc(OC)c(OC[C@H](O)C[N@H+](C)Cc2ccccc2)c1 ZINC000012202374 521422640 /nfs/dbraw/zinc/42/26/40/521422640.db2.gz NQZXBOQXTJGZSX-RUZDIDTESA-N 1 1 449.595 3.984 10 0 IHAEMO CCN(Cc1ccncc1)Cc1ccc(OC)c(OC[C@H](O)C[N@@H+](C)Cc2ccccc2)c1 ZINC000012202374 521422650 /nfs/dbraw/zinc/42/26/50/521422650.db2.gz NQZXBOQXTJGZSX-RUZDIDTESA-N 1 1 449.595 3.984 10 0 IHAEMO O=C1N(C2Cc3ccccc3C2)C[C@@H]2C[C@@H](c3cccn3-c3nccs3)[N@H+]3CCC[C@@]123 ZINC000012588399 527036737 /nfs/dbraw/zinc/03/67/37/527036737.db2.gz FBHKYZVSUMFQLQ-JTJYXVOQSA-N 1 1 430.577 3.839 10 0 IHAEMO COc1cc(NC(=O)C2(N(C=O)C[C@H]3CCC[N@H+]4CCCC[C@@H]34)CCCC2)cc(OC)c1 ZINC000033435682 556564301 /nfs/dbraw/zinc/56/43/01/556564301.db2.gz MGSWHVFPRFGUNA-XXBNENTESA-N 1 1 443.588 3.678 10 0 IHAEMO CC[NH+]1CCN(C(=O)c2cnc(-c3cccc(C)c3)nc2N2CCc3ccccc3C2)CC1 ZINC000096210137 557183006 /nfs/dbraw/zinc/18/30/06/557183006.db2.gz MOEKGNOBIJZFFX-UHFFFAOYSA-N 1 1 441.579 3.792 10 0 IHAEMO CC[NH+]1CCN(C(=O)[C@H]2c3ccccc3C(=O)N(CC(C)C)[C@H]2c2cccs2)CC1 ZINC000020508371 521668748 /nfs/dbraw/zinc/66/87/48/521668748.db2.gz NMVKDCWZBYHAJA-VXKWHMMOSA-N 1 1 425.598 3.849 10 0 IHAEMO COCCC[N@H+](Cc1cccn1Cc1cccc(OC)c1)C[C@H](O)COc1ccccc1 ZINC000035840863 523264392 /nfs/dbraw/zinc/26/43/92/523264392.db2.gz OFIRBZXQOVHGNI-DEOSSOPVSA-N 1 1 438.568 3.823 10 0 IHAEMO COC(=O)Cn1cc(C[N@H+]2CCC[C@H](Nc3ccc(OC)c(OC)c3)C2)c2ccccc21 ZINC000012319754 523395047 /nfs/dbraw/zinc/39/50/47/523395047.db2.gz IQGSHNGSXVBJHV-FQEVSTJZSA-N 1 1 437.540 3.908 10 0 IHAEMO CCN1CC[NH+](Cc2ccc(NC(=O)[C@H]3CCCN(C(=O)c4cccc(C)c4)C3)cc2)CC1 ZINC000046044805 557025478 /nfs/dbraw/zinc/02/54/78/557025478.db2.gz VSBLMHIVOBHFGI-DEOSSOPVSA-N 1 1 448.611 3.623 10 0 IHAEMO C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3CC[C@]4(O)[C@H](C[C@@H]5[C@@H]4C[C@H](O)[C@@H]4C[C@H](O)CC[C@]54C)[C@H]3C[N@H+]2C1 ZINC000242575055 557847992 /nfs/dbraw/zinc/84/79/92/557847992.db2.gz NQGYOUYEGZOZBN-WPMCEVKCSA-N 1 1 431.661 3.678 10 0 IHAEMO O=C(NCc1ccccn1)[C@H]1CCC[N@@H+](Cc2cnn(-c3ccccc3)c2-n2cccc2)C1 ZINC000002960503 562931293 /nfs/dbraw/zinc/93/12/93/562931293.db2.gz PUTSMOPOQMAYBU-NRFANRHFSA-N 1 1 440.551 3.586 10 0 IHAEMO COC(=O)c1sc2nc(C[N@@H+](C)C(C)C)ccc2c1NC(=O)COc1ccccc1 ZINC000012243714 522430603 /nfs/dbraw/zinc/43/06/03/522430603.db2.gz RFXIWQAFRQKKLP-UHFFFAOYSA-N 1 1 427.526 3.941 10 0 IHAEMO O=C1C[N@H+](Cc2cccc3nccnc23)C[C@H](OCc2ccccn2)CN1C1CCCCC1 ZINC000020778787 527003975 /nfs/dbraw/zinc/00/39/75/527003975.db2.gz DCFSRGGZSKQZSA-QHCPKHFHSA-N 1 1 445.567 3.587 10 0 IHAEMO O=C1C[N@@H+](Cc2cccc3nccnc23)C[C@H](OCc2ccccn2)CN1C1CCCCC1 ZINC000020778787 527003980 /nfs/dbraw/zinc/00/39/80/527003980.db2.gz DCFSRGGZSKQZSA-QHCPKHFHSA-N 1 1 445.567 3.587 10 0 IHAEMO O=C(Nc1ccc(-c2cc[nH]n2)cc1)[C@H]1CCC[N@@H+](Cc2cc(=O)c3ccccc3[nH]2)C1 ZINC000020598909 527138344 /nfs/dbraw/zinc/13/83/44/527138344.db2.gz ZLRHDXVJDHENEG-SFHVURJKSA-N 1 1 427.508 3.769 10 0 IHAEMO COCCC[N@H+](Cc1cccn1Cc1ccccc1F)C[C@@H](O)COc1ccccc1 ZINC000004513698 556386441 /nfs/dbraw/zinc/38/64/41/556386441.db2.gz OZHBWGOUFPSUKA-HSZRJFAPSA-N 1 1 426.532 3.954 10 0 IHAEMO COCC[N@H+]1CCCN(C(=O)Cc2c(C)nn(-c3ccc(Cl)cc3Cl)c2C)CC1 ZINC000072273646 556452041 /nfs/dbraw/zinc/45/20/41/556452041.db2.gz XOAQJHVCOBTNTB-UHFFFAOYSA-N 1 1 439.387 3.519 10 0 IHAEMO CCOC(=O)N1CCC([N@H+]2C[C@@H]3C[C@H]2C(=O)N3c2cc(-c3ccccc3)ccc2OC)CC1 ZINC000014957192 557176428 /nfs/dbraw/zinc/17/64/28/557176428.db2.gz DKXWHLQTKJIDTA-GMAHTHKFSA-N 1 1 449.551 3.773 10 0 IHAEMO COc1ccc(CN2C[C@H](OCc3ccccc3F)C[N@@H+]([C@H]3CCSC3)CC2=O)cc1 ZINC000104640244 557456954 /nfs/dbraw/zinc/45/69/54/557456954.db2.gz REZOQRSLJZOJNE-RBBKRZOGSA-N 1 1 444.572 3.569 10 0 IHAEMO COc1ccc(CN2C[C@H](OCc3ccccc3F)C[N@H+]([C@H]3CCSC3)CC2=O)cc1 ZINC000104640244 557456957 /nfs/dbraw/zinc/45/69/57/557456957.db2.gz REZOQRSLJZOJNE-RBBKRZOGSA-N 1 1 444.572 3.569 10 0 IHAEMO COc1ccc(-c2nn(-c3ccccc3)cc2C[NH2+]CCCN2CCC[C@H](O)C2)c(F)c1 ZINC000055132840 569290486 /nfs/dbraw/zinc/29/04/86/569290486.db2.gz ZSVZYEIOBHFQKI-NRFANRHFSA-N 1 1 438.547 3.623 10 0 IHAEMO COc1ccc(-c2nn(-c3ccccc3)cc2CNCCC[N@@H+]2CCC[C@H](O)C2)c(F)c1 ZINC000055132840 569290488 /nfs/dbraw/zinc/29/04/88/569290488.db2.gz ZSVZYEIOBHFQKI-NRFANRHFSA-N 1 1 438.547 3.623 10 0 IHAEMO COc1ccc(-c2nn(-c3ccccc3)cc2CNCCC[N@H+]2CCC[C@H](O)C2)c(F)c1 ZINC000055132840 569290489 /nfs/dbraw/zinc/29/04/89/569290489.db2.gz ZSVZYEIOBHFQKI-NRFANRHFSA-N 1 1 438.547 3.623 10 0 IHAEMO CCC(=O)N1CCN(C(=O)CC[N@H+]2CCc3sccc3[C@@H]2c2ccccc2C)C[C@H]1C ZINC000034830255 569586784 /nfs/dbraw/zinc/58/67/84/569586784.db2.gz SVRCEDUZIGLANW-CLOONOSVSA-N 1 1 439.625 3.863 10 0 IHAEMO C[N@H+]1CCC[C@@H]1CCNC(=O)c1cnc(-c2ccc3c(c2)OCO3)nc1Nc1ccccc1 ZINC000034921912 555932322 /nfs/dbraw/zinc/93/23/22/555932322.db2.gz PPFMNWISMORWTE-LJQANCHMSA-N 1 1 445.523 3.830 10 0 IHAEMO COc1ccc(CN2C[C@@H](OCc3ccccc3F)C[N@@H+]([C@H]3CCSC3)CC2=O)cc1 ZINC000104640241 557456999 /nfs/dbraw/zinc/45/69/99/557456999.db2.gz REZOQRSLJZOJNE-UNMCSNQZSA-N 1 1 444.572 3.569 10 0 IHAEMO COc1ccc(CN2C[C@@H](OCc3ccccc3F)C[N@H+]([C@H]3CCSC3)CC2=O)cc1 ZINC000104640241 557457003 /nfs/dbraw/zinc/45/70/03/557457003.db2.gz REZOQRSLJZOJNE-UNMCSNQZSA-N 1 1 444.572 3.569 10 0 IHAEMO COc1cccc(/C=C/C(=O)N2CC[NH+](C)CC2)c1OCc1ccc(Br)cc1 ZINC000048545365 569258233 /nfs/dbraw/zinc/25/82/33/569258233.db2.gz ULKXPKCTXKWLCD-DHZHZOJOSA-N 1 1 445.357 3.824 10 0 IHAEMO CN1CC[NH+](CCC(=O)N2CCc3c4ccccc4[nH]c3[C@H]2c2ccccc2Cl)CC1 ZINC000020600446 523895270 /nfs/dbraw/zinc/89/52/70/523895270.db2.gz WKXHOMYEEQOYFN-RUZDIDTESA-N 1 1 436.987 3.933 10 0 IHAEMO O=C1CC[C@@H]2C[N@H+](Cc3cn(-c4ccccc4)nc3-c3ccccc3)CC[C@@H]2N1CCCO ZINC000011838893 556363863 /nfs/dbraw/zinc/36/38/63/556363863.db2.gz DCZLQLPFTATLDJ-RDGATRHJSA-N 1 1 444.579 3.735 10 0 IHAEMO COc1ccc(/C=C/C[N@H+]2CC[C@H]3[C@H](CCC(=O)N3Cc3ccc4c(c3)OCO4)C2)cc1 ZINC000011880478 556372498 /nfs/dbraw/zinc/37/24/98/556372498.db2.gz AHEMNZNMKKQXDE-UFVPFTPSSA-N 1 1 434.536 3.950 10 0 IHAEMO COc1cc(CN2C(=O)CC[C@@H]3C[N@H+](C/C=C/c4ccco4)CC[C@@H]32)cc(OC)c1OC ZINC000014995752 556477570 /nfs/dbraw/zinc/47/75/70/556477570.db2.gz PTEOULBJSBSHCX-CMVQJDTNSA-N 1 1 440.540 3.832 10 0 IHAEMO Cc1nc(NCc2cccc3c2OCO3)sc1-c1ccn(C[C@@H]2CCC[N@H+](C)C2)n1 ZINC000012122822 527000171 /nfs/dbraw/zinc/00/01/71/527000171.db2.gz HVBXGEWLOVAXRL-MRXNPFEDSA-N 1 1 425.558 3.998 10 0 IHAEMO O=C(NCc1cccnc1)[C@@H]1C[C@@H](Sc2ccc(F)cc2)C[N@H+]1Cc1ccc(O)cc1 ZINC000015001555 556479719 /nfs/dbraw/zinc/47/97/19/556479719.db2.gz SCWFKMGETAWKEH-PKTZIBPZSA-N 1 1 437.540 3.978 10 0 IHAEMO O=C(NCc1cccnc1)[C@@H]1C[C@@H](Sc2ccc(F)cc2)C[N@@H+]1Cc1ccc(O)cc1 ZINC000015001555 556479721 /nfs/dbraw/zinc/47/97/21/556479721.db2.gz SCWFKMGETAWKEH-PKTZIBPZSA-N 1 1 437.540 3.978 10 0 IHAEMO COc1cc(Cl)ccc1C(=O)N1CCN(c2nc(C[NH+]3CCCCC3)cs2)CC1 ZINC000065200475 569115183 /nfs/dbraw/zinc/11/51/83/569115183.db2.gz ANJOMYQTTXQZEX-UHFFFAOYSA-N 1 1 434.993 3.753 10 0 IHAEMO CCC(=O)N1CCN(C(=O)CC[N@H+]2CCc3sccc3[C@@H]2c2ccccc2C)C[C@@H]1C ZINC000034830254 569586755 /nfs/dbraw/zinc/58/67/55/569586755.db2.gz SVRCEDUZIGLANW-DFBJGRDBSA-N 1 1 439.625 3.863 10 0 IHAEMO CC(C)N(Cc1nccn1C)Cc1ccccc1OC[C@@H](O)C[N@H+]1CCc2ccccc2C1 ZINC000012442127 519664434 /nfs/dbraw/zinc/66/44/34/519664434.db2.gz DNAMRRZIEZVGQA-VWLOTQADSA-N 1 1 448.611 3.629 10 0 IHAEMO CCN(Cc1ccncc1)Cc1ccc(OC)c(OC[C@@H](O)C[N@H+](C)Cc2ccccc2)c1 ZINC000012202367 521423044 /nfs/dbraw/zinc/42/30/44/521423044.db2.gz NQZXBOQXTJGZSX-VWLOTQADSA-N 1 1 449.595 3.984 10 0 IHAEMO CCN(Cc1ccncc1)Cc1ccc(OC)c(OC[C@@H](O)C[N@@H+](C)Cc2ccccc2)c1 ZINC000012202367 521423053 /nfs/dbraw/zinc/42/30/53/521423053.db2.gz NQZXBOQXTJGZSX-VWLOTQADSA-N 1 1 449.595 3.984 10 0 IHAEMO O[C@@H](COc1ccccc1C[NH2+]Cc1cc2ccccc2s1)CN1CCSCC1 ZINC000012472117 527662285 /nfs/dbraw/zinc/66/22/85/527662285.db2.gz UHLGEAKDYMLVEG-HXUWFJFHSA-N 1 1 428.623 3.980 10 0 IHAEMO CCc1c(C(=O)N2CCc3c4ccccc4[nH]c3C2)c(=O)cc(C)n1C[C@H]1CCC[N@@H+]1CC ZINC000015066704 556492986 /nfs/dbraw/zinc/49/29/86/556492986.db2.gz JMMUJXKKZJFODV-LJQANCHMSA-N 1 1 446.595 3.883 10 0 IHAEMO COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@H+](C)CC3)N(Cc3ccccc3)C2)cc1 ZINC000015070184 556494941 /nfs/dbraw/zinc/49/49/41/556494941.db2.gz KCKHCHINMAQFEC-RPWUZVMVSA-N 1 1 439.625 3.595 10 0 IHAEMO COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@@H+](C)CC3)N(Cc3ccccc3)C2)cc1 ZINC000015070184 556494944 /nfs/dbraw/zinc/49/49/44/556494944.db2.gz KCKHCHINMAQFEC-RPWUZVMVSA-N 1 1 439.625 3.595 10 0 IHAEMO COC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)C[N@@H+](Cc1ccc(OC(F)F)cc1)CCO2 ZINC000011982005 556678615 /nfs/dbraw/zinc/67/86/15/556678615.db2.gz JZHCCCXPUDZXRE-NRFANRHFSA-N 1 1 446.494 3.820 10 0 IHAEMO COC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)C[N@H+](Cc1ccc(OC(F)F)cc1)CCO2 ZINC000011982005 556678617 /nfs/dbraw/zinc/67/86/17/556678617.db2.gz JZHCCCXPUDZXRE-NRFANRHFSA-N 1 1 446.494 3.820 10 0 IHAEMO CC[N@@H+](CCO)Cc1ccc2c(n1)sc(C(=O)OC)c2NC(=O)c1ccc(C)s1 ZINC000012132041 569256600 /nfs/dbraw/zinc/25/66/00/569256600.db2.gz BBEZBUPEMMZMJP-UHFFFAOYSA-N 1 1 433.555 3.519 10 0 IHAEMO COc1ccccc1C[N@H+]1CCCN(c2ccc(NC(=O)COc3ccccc3)cn2)CC1 ZINC000034681980 569586747 /nfs/dbraw/zinc/58/67/47/569586747.db2.gz UKDXQYYHKQSIGQ-UHFFFAOYSA-N 1 1 446.551 3.820 10 0 IHAEMO CC(C)N(Cc1nccn1C)Cc1ccccc1OC[C@H](O)C[N@H+]1CCc2ccccc2C1 ZINC000012442129 519664358 /nfs/dbraw/zinc/66/43/58/519664358.db2.gz DNAMRRZIEZVGQA-RUZDIDTESA-N 1 1 448.611 3.629 10 0 IHAEMO CCOc1ccc([C@@H]2C[C@H]3CN(Cc4ccccc4OC)C(=O)[C@]34CCC[N@@H+]24)cc1CO ZINC000012711553 521245453 /nfs/dbraw/zinc/24/54/53/521245453.db2.gz HSZWWQNVEAZJJD-MCEYFSPLSA-N 1 1 436.552 3.524 10 0 IHAEMO COCc1cc([C@@H]2C[C@H]3CN(Cc4cccc(OC)c4)C(=O)[C@]34CCC[N@@H+]24)ccc1OC ZINC000012373213 522940817 /nfs/dbraw/zinc/94/08/17/522940817.db2.gz CKFRZRLVRXZORF-KJOQGJGQSA-N 1 1 436.552 3.788 10 0 IHAEMO C[C@H](NC(=O)C1CC1)c1nnc2n1CC[N@H+](Cc1ccc(OCc3ccccc3)cc1)CC2 ZINC000011981544 556678577 /nfs/dbraw/zinc/67/85/77/556678577.db2.gz SLWNOHBTQQILME-IBGZPJMESA-N 1 1 445.567 3.503 10 0 IHAEMO CC(C)[C@@H](C[N@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccccc2CN1 ZINC000013523913 562991579 /nfs/dbraw/zinc/99/15/79/562991579.db2.gz FIUSEJZZMQXDRM-NGURIHQZSA-N 1 1 449.639 3.847 10 0 IHAEMO CC(C)(O)C[N@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1)CC1CC1 ZINC000036310231 569587957 /nfs/dbraw/zinc/58/79/57/569587957.db2.gz VPORKVFWPDPJII-NRFANRHFSA-N 1 1 428.598 3.736 10 0 IHAEMO COC(=O)Nc1ccc2[nH]c(C(=O)N3CCN(c4[nH+]cccc4NC(C)C)CC3)cc2c1 ZINC000013827414 132225358 /nfs/dbraw/zinc/22/53/58/132225358.db2.gz RJAJNEQIFMJEIK-UHFFFAOYSA-N 1 1 436.516 3.524 10 0 IHAEMO CCC(=O)N[C@@H](c1nnc2n1CC[N@H+](Cc1c(OC)ccc3ccccc31)CC2)C(C)C ZINC000014889194 556456184 /nfs/dbraw/zinc/45/61/84/556456184.db2.gz FDEAUEXRIUECSC-XMMPIXPASA-N 1 1 435.572 3.722 10 0 IHAEMO COc1ccc(CN2C[C@H](OCc3ccccc3F)C[N@@H+]([C@@H]3CCSC3)CC2=O)cc1 ZINC000014748525 557227769 /nfs/dbraw/zinc/22/77/69/557227769.db2.gz REZOQRSLJZOJNE-IFMALSPDSA-N 1 1 444.572 3.569 10 0 IHAEMO COc1ccc(CN2C[C@H](OCc3ccccc3F)C[N@H+]([C@@H]3CCSC3)CC2=O)cc1 ZINC000014748525 557227771 /nfs/dbraw/zinc/22/77/71/557227771.db2.gz REZOQRSLJZOJNE-IFMALSPDSA-N 1 1 444.572 3.569 10 0 IHAEMO COc1cc2[nH+]c(N(C)CCCCCCN(C)C(=O)c3ccco3)nc(N)c2cc1OC ZINC000001542216 562922662 /nfs/dbraw/zinc/92/26/62/562922662.db2.gz ILQHFOKYOSAZBJ-UHFFFAOYSA-N 1 1 441.532 3.591 10 0 IHAEMO CC(C)[N@@H+](C[C@@H](O)COc1cccc2[nH]ccc21)C[C@H](O)COc1cccc2[nH]ccc21 ZINC000065743330 568794529 /nfs/dbraw/zinc/79/45/29/568794529.db2.gz BLCDDLOHQZZMHH-KDURUIRLSA-N 1 1 437.540 3.539 10 0 in-vitro IHAEMO COc1ccc2c(c1Oc1ccccc1)[C@]13CC[N@H+](C)[C@H](C2)[C@]1(O)CCC1(C3)OCCO1 ZINC000065742919 568794650 /nfs/dbraw/zinc/79/46/50/568794650.db2.gz OXNBTXGUEQFEQC-YMVVMYQSSA-N 1 1 437.536 3.644 10 0 in-vitro IHAEMO CC(C)(O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)CC1CC1 ZINC000036310233 569587952 /nfs/dbraw/zinc/58/79/52/569587952.db2.gz VPORKVFWPDPJII-OAQYLSRUSA-N 1 1 428.598 3.736 10 0 IHAEMO COc1cc2nc(C[N@@H+]3CCC[C@@H](COc4ccc(F)cc4)C3)nc(N)c2cc1OC ZINC000011964276 556677454 /nfs/dbraw/zinc/67/74/54/556677454.db2.gz MKSZJSAINMODFN-OAHLLOKOSA-N 1 1 426.492 3.659 10 0 IHAEMO COc1cc2nc(C[N@H+]3CCC[C@@H](COc4ccc(F)cc4)C3)nc(N)c2cc1OC ZINC000011964276 556677459 /nfs/dbraw/zinc/67/74/59/556677459.db2.gz MKSZJSAINMODFN-OAHLLOKOSA-N 1 1 426.492 3.659 10 0 IHAEMO CC(=O)N1CCN(Cc2ccc3c(c2)C[N@@H+](CC[C@@H](C)c2ccc(C)o2)CCO3)CC1 ZINC000012128774 519589471 /nfs/dbraw/zinc/58/94/71/519589471.db2.gz BXZQGPXUBKHBQI-LJQANCHMSA-N 1 1 425.573 3.640 10 0 IHAEMO Cn1nc2c(c1C(=O)NCC[N@H+]1Cc3ccccc3O[C@@H](c3ccccc3)C1)CCCC2 ZINC000012131900 527558836 /nfs/dbraw/zinc/55/88/36/527558836.db2.gz CKDXYIQQOXSOFH-XMMPIXPASA-N 1 1 430.552 3.665 10 0 IHAEMO Cn1nc2c(c1C(=O)NCC[N@@H+]1Cc3ccccc3O[C@@H](c3ccccc3)C1)CCCC2 ZINC000012131900 527558839 /nfs/dbraw/zinc/55/88/39/527558839.db2.gz CKDXYIQQOXSOFH-XMMPIXPASA-N 1 1 430.552 3.665 10 0 IHAEMO COc1ccc(-c2nn(-c3ccccc3C)cc2C[NH2+]CCSc2cn[nH]n2)cc1F ZINC000011663642 556344754 /nfs/dbraw/zinc/34/47/54/556344754.db2.gz QTMZQHNSXVDBJA-UHFFFAOYSA-N 1 1 438.532 3.995 10 0 IHAEMO COc1cc(C[N@H+]2CC[C@H]3[C@H](CCC(=O)N3Cc3ccc(F)cc3)C2)cc(OC)c1OC ZINC000011881467 556373136 /nfs/dbraw/zinc/37/31/36/556373136.db2.gz GNCATEOGQOVTLZ-CTNGQTDRSA-N 1 1 442.531 3.865 10 0 IHAEMO O=C(NCc1ccccn1)[C@@H]1CCC[N@@H+](Cc2cnn(-c3ccccc3)c2-n2cccc2)C1 ZINC000002960495 562931172 /nfs/dbraw/zinc/93/11/72/562931172.db2.gz PUTSMOPOQMAYBU-OAQYLSRUSA-N 1 1 440.551 3.586 10 0 IHAEMO C[C@@H]1CCC[N@H+]1CCc1ccc(-c2ccc(S(=O)(=O)NC3CCOCC3)cc2)cc1 ZINC000043071866 563118177 /nfs/dbraw/zinc/11/81/77/563118177.db2.gz RRAGUTZCGCIMCD-LJQANCHMSA-N 1 1 428.598 3.838 10 0 IHAEMO CCC(=O)N1CCN(C(=O)CC[N@H+]2CCc3sccc3[C@H]2c2ccccc2C)C[C@H]1C ZINC000248112671 568846591 /nfs/dbraw/zinc/84/65/91/568846591.db2.gz SVRCEDUZIGLANW-KBMIEXCESA-N 1 1 439.625 3.863 10 0 IHAEMO Cc1nc2c(C(=O)NCC[N@H+](C)Cc3ccccc3)cnn2c(C)c1Cc1ccccc1 ZINC000003041042 569438440 /nfs/dbraw/zinc/43/84/40/569438440.db2.gz WITNZEKHNVWZGG-UHFFFAOYSA-N 1 1 427.552 3.799 10 0 IHAEMO Cn1nc2c(c1C(=O)NCC[N@H+]1Cc3ccccc3O[C@H](c3ccccc3)C1)CCCC2 ZINC000012131897 527558622 /nfs/dbraw/zinc/55/86/22/527558622.db2.gz CKDXYIQQOXSOFH-DEOSSOPVSA-N 1 1 430.552 3.665 10 0 IHAEMO Cn1nc2c(c1C(=O)NCC[N@@H+]1Cc3ccccc3O[C@H](c3ccccc3)C1)CCCC2 ZINC000012131897 527558631 /nfs/dbraw/zinc/55/86/31/527558631.db2.gz CKDXYIQQOXSOFH-DEOSSOPVSA-N 1 1 430.552 3.665 10 0 IHAEMO COc1cc(C[N@H+]2CC[C@H]3[C@H](CCC(=O)N3CCc3cccc(F)c3)C2)cc(OC)c1 ZINC000011868305 556368475 /nfs/dbraw/zinc/36/84/75/556368475.db2.gz VXILMPGNRWSGBK-YKSBVNFPSA-N 1 1 426.532 3.899 10 0 IHAEMO COC(=O)c1sc2nc(C[N@H+](Cc3c(C)nn(C)c3C)C3CC3)ccc2c1NC(C)=O ZINC000064066873 556822770 /nfs/dbraw/zinc/82/27/70/556822770.db2.gz JPLLWYRQQLVICF-UHFFFAOYSA-N 1 1 441.557 3.556 10 0 IHAEMO COC(=O)c1sc2nc(C[N@@H+](Cc3c(C)nn(C)c3C)C3CC3)ccc2c1NC(C)=O ZINC000064066873 556822772 /nfs/dbraw/zinc/82/27/72/556822772.db2.gz JPLLWYRQQLVICF-UHFFFAOYSA-N 1 1 441.557 3.556 10 0 IHAEMO O=C(CCC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)Nc1cccnc1 ZINC000019832003 556927104 /nfs/dbraw/zinc/92/71/04/556927104.db2.gz FJDAYDFZWXLKCE-UHFFFAOYSA-N 1 1 428.536 3.734 10 0 IHAEMO O=C(c1ccc(N2CCC([N@H+]3CC[C@@H](c4ccc(F)cc4)C3)CC2)cc1)N1CCOCC1 ZINC000299757401 568755473 /nfs/dbraw/zinc/75/54/73/568755473.db2.gz JDVDTJMNZJQQOH-JOCHJYFZSA-N 1 1 437.559 3.756 10 0 IHAEMO C[C@@H](c1ccon1)[N@@H+](C)C1CCN(c2ccc(CC(=O)NCc3ccccn3)cc2)CC1 ZINC000011786045 132339754 /nfs/dbraw/zinc/33/97/54/132339754.db2.gz PUPXFDFDHFWWDD-IBGZPJMESA-N 1 1 433.556 3.590 10 0 IHAEMO COc1ccc(CN(C)Cc2cccc(OC[C@H](O)C[NH+]3CCCCCC3)c2)cc1OC ZINC000012744664 524007254 /nfs/dbraw/zinc/00/72/54/524007254.db2.gz XFCUVTADLGAOSU-HSZRJFAPSA-N 1 1 442.600 3.952 10 0 IHAEMO COc1cccc(C[N@@H+]2C[C@@H](Sc3ccc(F)cc3)C[C@H]2C(=O)NC2CC2)c1OC ZINC000011909389 556374693 /nfs/dbraw/zinc/37/46/93/556374693.db2.gz VOYOBFISUFNJSP-PMACEKPBSA-N 1 1 430.545 3.857 10 0 IHAEMO COc1cccc(C[N@H+]2C[C@@H](Sc3ccc(F)cc3)C[C@H]2C(=O)NC2CC2)c1OC ZINC000011909389 556374695 /nfs/dbraw/zinc/37/46/95/556374695.db2.gz VOYOBFISUFNJSP-PMACEKPBSA-N 1 1 430.545 3.857 10 0 IHAEMO COc1cc(NC(=O)C2(N(C=O)C[C@@H]3CCC[N@H+]4CCCC[C@@H]34)CCCC2)cc(OC)c1 ZINC000033435681 556564378 /nfs/dbraw/zinc/56/43/78/556564378.db2.gz MGSWHVFPRFGUNA-CVDCTZTESA-N 1 1 443.588 3.678 10 0 IHAEMO C[N@@H+](CCCNC(=O)[C@@H]1CCCN(c2ccnc(-c3ccccc3)n2)C1)Cc1ccccc1 ZINC000064929143 568987486 /nfs/dbraw/zinc/98/74/86/568987486.db2.gz GKEQVHRTWLTCEW-XMMPIXPASA-N 1 1 443.595 3.998 10 0 IHAEMO CC[NH+]1CCN(C(=O)[C@@H]2c3ccccc3C(=O)N(CC(C)C)[C@H]2c2cccs2)CC1 ZINC000020508373 521667863 /nfs/dbraw/zinc/66/78/63/521667863.db2.gz NMVKDCWZBYHAJA-YADHBBJMSA-N 1 1 425.598 3.849 10 0 IHAEMO O=C(NCC[N@@H+](CCc1ccccc1)Cc1ccco1)c1ccc2c(c1)nc1n2CCOC1 ZINC000021649535 526295710 /nfs/dbraw/zinc/29/57/10/526295710.db2.gz GLAMAZZRRDGTAA-UHFFFAOYSA-N 1 1 444.535 3.634 10 0 IHAEMO O=C(NCc1ccccn1)[C@@H]1Cc2ccccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035869955 526764007 /nfs/dbraw/zinc/76/40/07/526764007.db2.gz HCJTURAXIVHSFD-ILBGXUMGSA-N 1 1 446.982 3.915 10 0 IHAEMO COc1cc2ncnc(Nc3ccc(F)c(F)c3)c2cc1OCCC[NH+]1CCOCC1 ZINC000040763891 557047010 /nfs/dbraw/zinc/04/70/10/557047010.db2.gz JACDFLVHUYYSBS-UHFFFAOYSA-N 1 1 430.455 3.761 10 0 IHAEMO Cc1oc2ccn(Cc3cccc(F)c3)c(=O)c2c1C(=O)NCC[N@@H+]1CCCC[C@H]1C ZINC000096396526 557805890 /nfs/dbraw/zinc/80/58/90/557805890.db2.gz QZQMCRUXOODKQL-MRXNPFEDSA-N 1 1 425.504 3.695 10 0 IHAEMO COc1c(C)cc(C(=O)[C@H]2CCC[N@H+](Cc3cnc(N4CCOCC4)s3)C2)cc1C ZINC000019225213 563022585 /nfs/dbraw/zinc/02/25/85/563022585.db2.gz MWYPTHZYNVYHFI-SFHVURJKSA-N 1 1 429.586 3.700 10 0 IHAEMO COc1c(C)cc(C(=O)[C@H]2CCC[N@@H+](Cc3cnc(N4CCOCC4)s3)C2)cc1C ZINC000019225213 563022586 /nfs/dbraw/zinc/02/25/86/563022586.db2.gz MWYPTHZYNVYHFI-SFHVURJKSA-N 1 1 429.586 3.700 10 0 IHAEMO CCCNC(=O)N[C@H](C)[C@@H]1c2cc(OC)c(OC)cc2CC[N@H+]1Cc1cccc(OC)c1 ZINC000036043236 568944175 /nfs/dbraw/zinc/94/41/75/568944175.db2.gz BSIUWBZADPXBNE-MZNJEOGPSA-N 1 1 441.572 3.910 10 0 IHAEMO CCCNC(=O)N[C@H](C)[C@@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1Cc1cccc(OC)c1 ZINC000036043236 568944177 /nfs/dbraw/zinc/94/41/77/568944177.db2.gz BSIUWBZADPXBNE-MZNJEOGPSA-N 1 1 441.572 3.910 10 0 IHAEMO CC[NH+]1CCN(C(=O)[C@@H]2c3ccccc3C(=O)N(CC(C)C)[C@@H]2c2cccs2)CC1 ZINC000020508368 521668008 /nfs/dbraw/zinc/66/80/08/521668008.db2.gz NMVKDCWZBYHAJA-FGZHOGPDSA-N 1 1 425.598 3.849 10 0 IHAEMO C[N@@H+](CCNC(=O)c1ccc(CN2C(=O)CSc3ncccc32)cc1)C1CCCCC1 ZINC000020934606 522861086 /nfs/dbraw/zinc/86/10/86/522861086.db2.gz FUJXEOPIFPQIJL-UHFFFAOYSA-N 1 1 438.597 3.715 10 0 IHAEMO c1ccc(-c2nnc(-c3cccnc3N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)o2)cc1 ZINC000035527942 526455252 /nfs/dbraw/zinc/45/52/52/526455252.db2.gz VXQWPTURHGLTPQ-UHFFFAOYSA-N 1 1 441.491 3.850 10 0 IHAEMO CCC(=O)N[C@H](c1nnc2n1CC[N@H+](Cc1c(OC)ccc3ccccc31)CC2)C(C)C ZINC000014889192 556456191 /nfs/dbraw/zinc/45/61/91/556456191.db2.gz FDEAUEXRIUECSC-DEOSSOPVSA-N 1 1 435.572 3.722 10 0 IHAEMO C[C@@H](NC(=O)C1CC1)c1nnc2n1CC[N@H+](Cc1ccc(OCc3ccccc3)cc1)CC2 ZINC000011981541 556678571 /nfs/dbraw/zinc/67/85/71/556678571.db2.gz SLWNOHBTQQILME-LJQANCHMSA-N 1 1 445.567 3.503 10 0 IHAEMO Cc1ccsc1C(=O)N1CCC(Oc2cccc(CN3CCC[N@H+](C)CC3)c2)CC1 ZINC000020255217 569358396 /nfs/dbraw/zinc/35/83/96/569358396.db2.gz QHXVVPRPAQLILQ-UHFFFAOYSA-N 1 1 427.614 3.878 10 0 IHAEMO Cc1ccsc1C(=O)N1CCC(Oc2cccc(C[N@H+]3CCCN(C)CC3)c2)CC1 ZINC000020255217 569358398 /nfs/dbraw/zinc/35/83/98/569358398.db2.gz QHXVVPRPAQLILQ-UHFFFAOYSA-N 1 1 427.614 3.878 10 0 IHAEMO Cc1ccsc1C(=O)N1CCC(Oc2cccc(C[N@@H+]3CCCN(C)CC3)c2)CC1 ZINC000020255217 569358399 /nfs/dbraw/zinc/35/83/99/569358399.db2.gz QHXVVPRPAQLILQ-UHFFFAOYSA-N 1 1 427.614 3.878 10 0 IHAEMO CN(CC[N@@H+]1CCc2ccccc2C1)C(=O)c1cc(COc2ccc(F)c(F)c2)on1 ZINC000012703303 522839756 /nfs/dbraw/zinc/83/97/56/522839756.db2.gz SZLMXFXWDHAXAM-UHFFFAOYSA-N 1 1 427.451 3.662 10 0 IHAEMO CN(CC[N@H+]1CCc2ccccc2C1)C(=O)c1cc(COc2ccc(F)c(F)c2)on1 ZINC000012703303 522839766 /nfs/dbraw/zinc/83/97/66/522839766.db2.gz SZLMXFXWDHAXAM-UHFFFAOYSA-N 1 1 427.451 3.662 10 0 IHAEMO COc1cc2c(cc1OC)C[N@H+]([C@@H]1CCCN(C(=O)c3cn(C)c4ccccc34)C1)CC2 ZINC000012297863 523031796 /nfs/dbraw/zinc/03/17/96/523031796.db2.gz LJRBNTJUJPJLKG-HXUWFJFHSA-N 1 1 433.552 3.858 10 0 IHAEMO O=C(NCc1ccccn1)[C@H]1Cc2ccccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035869954 526763699 /nfs/dbraw/zinc/76/36/99/526763699.db2.gz HCJTURAXIVHSFD-UKILVPOCSA-N 1 1 446.982 3.915 10 0 IHAEMO COc1cc(=O)n2c(c1C(=O)N[C@@H](C)c1ccco1)CC[N@H+](Cc1ccc(C)c(C)c1)CC2 ZINC000020598438 557126951 /nfs/dbraw/zinc/12/69/51/557126951.db2.gz YWIHBJJYPBAPQE-IBGZPJMESA-N 1 1 449.551 3.616 10 0 IHAEMO CCCNC(=O)N[C@@H](C)[C@@H]1c2cc(OC)c(OC)cc2CC[N@H+]1Cc1cccc(OC)c1 ZINC000036043234 568944122 /nfs/dbraw/zinc/94/41/22/568944122.db2.gz BSIUWBZADPXBNE-BXKMTCNYSA-N 1 1 441.572 3.910 10 0 IHAEMO CCCNC(=O)N[C@@H](C)[C@@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1Cc1cccc(OC)c1 ZINC000036043234 568944123 /nfs/dbraw/zinc/94/41/23/568944123.db2.gz BSIUWBZADPXBNE-BXKMTCNYSA-N 1 1 441.572 3.910 10 0 IHAEMO COC(=O)Cn1cc(C[N@H+]2CCC[C@@H](Nc3ccc(OC)c(OC)c3)C2)c2ccccc21 ZINC000012319753 523396463 /nfs/dbraw/zinc/39/64/63/523396463.db2.gz IQGSHNGSXVBJHV-HXUWFJFHSA-N 1 1 437.540 3.908 10 0 IHAEMO COc1ccc(C[N@H+]2CCN(Cc3cn(C)nc3-c3ccccc3)C[C@@H]2CCO)c(C)c1C ZINC000022851945 524033227 /nfs/dbraw/zinc/03/32/27/524033227.db2.gz LPYREEJXHRULCJ-VWLOTQADSA-N 1 1 448.611 3.781 10 0 IHAEMO COc1ccc(CN2CC[N@H+](Cc3cn(C)nc3-c3ccccc3)C[C@@H]2CCO)c(C)c1C ZINC000022851945 524033232 /nfs/dbraw/zinc/03/32/32/524033232.db2.gz LPYREEJXHRULCJ-VWLOTQADSA-N 1 1 448.611 3.781 10 0 IHAEMO COc1ccc(CN2CC[N@@H+](Cc3cn(C)nc3-c3ccccc3)C[C@@H]2CCO)c(C)c1C ZINC000022851945 524033235 /nfs/dbraw/zinc/03/32/35/524033235.db2.gz LPYREEJXHRULCJ-VWLOTQADSA-N 1 1 448.611 3.781 10 0 IHAEMO O=C(Nc1ccc(-c2cc[nH]n2)cc1)[C@@H]1CCC[N@@H+](Cc2cc(=O)c3ccccc3[nH]2)C1 ZINC000020598908 527136293 /nfs/dbraw/zinc/13/62/93/527136293.db2.gz ZLRHDXVJDHENEG-GOSISDBHSA-N 1 1 427.508 3.769 10 0 IHAEMO COc1ccc(Nc2ncc3c(n2)CC[N@@H+](Cc2cccc(OC)c2OC)C3)c(OC)c1 ZINC000015778939 556551216 /nfs/dbraw/zinc/55/12/16/556551216.db2.gz KVHUXUPCZPWFQE-UHFFFAOYSA-N 1 1 436.512 3.813 10 0 IHAEMO COc1ccc(Nc2ncc3c(n2)CC[N@H+](Cc2cccc(OC)c2OC)C3)c(OC)c1 ZINC000015778939 556551218 /nfs/dbraw/zinc/55/12/18/556551218.db2.gz KVHUXUPCZPWFQE-UHFFFAOYSA-N 1 1 436.512 3.813 10 0 IHAEMO COc1ccc(NC(=O)CC[C@H]2C[N@@H+](Cc3ccccc3)CC[C@H]2N2CCOCC2)cc1 ZINC000019743748 556888621 /nfs/dbraw/zinc/88/86/21/556888621.db2.gz MWHATJZRYLPKPP-WIOPSUGQSA-N 1 1 437.584 3.637 10 0 IHAEMO Cc1oc2ccn(Cc3cccc(F)c3)c(=O)c2c1C(=O)NCC[N@@H+]1CCCC[C@@H]1C ZINC000096396525 557805818 /nfs/dbraw/zinc/80/58/18/557805818.db2.gz QZQMCRUXOODKQL-INIZCTEOSA-N 1 1 425.504 3.695 10 0 IHAEMO CCCN(C)c1nc(SCc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)nc(C)c1C ZINC000006765302 568978778 /nfs/dbraw/zinc/97/87/78/568978778.db2.gz WHGRPCXDQLFXIY-UHFFFAOYSA-N 1 1 427.618 3.620 10 0 IHAEMO CC(C)CC(=O)N(CCC[NH+]1CCOCC1)CCc1nc(-c2cccc(Cl)c2)no1 ZINC000037380975 569192025 /nfs/dbraw/zinc/19/20/25/569192025.db2.gz CKPOBAROTHOIKY-UHFFFAOYSA-N 1 1 434.968 3.530 10 0 IHAEMO O=C(c1ccc(F)cc1)N1CC[NH+]([C@H](C(=O)N2CCc3ccccc3C2)C2CCCC2)CC1 ZINC000036250487 569586809 /nfs/dbraw/zinc/58/68/09/569586809.db2.gz PCUOXWFJZKQVRM-VWLOTQADSA-N 1 1 449.570 3.727 10 0 IHAEMO COCCCn1c2nn(C[N@@H+]3CCC[C@@H]4CCCC[C@@H]43)c(=S)n2c2ccccc2c1=O ZINC000012551034 523501174 /nfs/dbraw/zinc/50/11/74/523501174.db2.gz QSKJGMVHFGKYON-HKUYNNGSSA-N 1 1 441.601 3.829 10 0 IHAEMO COCCCn1c2nn(C[N@H+]3CCC[C@@H]4CCCC[C@@H]43)c(=S)n2c2ccccc2c1=O ZINC000012551034 523501185 /nfs/dbraw/zinc/50/11/85/523501185.db2.gz QSKJGMVHFGKYON-HKUYNNGSSA-N 1 1 441.601 3.829 10 0 IHAEMO COCCCn1c2nn(C[N@@H+]3CCC[C@H]4CCCC[C@@H]43)c(=S)n2c2ccccc2c1=O ZINC000012551037 523501634 /nfs/dbraw/zinc/50/16/34/523501634.db2.gz QSKJGMVHFGKYON-MJGOQNOKSA-N 1 1 441.601 3.829 10 0 IHAEMO COCCCn1c2nn(C[N@H+]3CCC[C@H]4CCCC[C@@H]43)c(=S)n2c2ccccc2c1=O ZINC000012551037 523501643 /nfs/dbraw/zinc/50/16/43/523501643.db2.gz QSKJGMVHFGKYON-MJGOQNOKSA-N 1 1 441.601 3.829 10 0 IHAEMO OC1CC[NH+](Cc2nnn(-c3ccc(Cl)c(C(F)(F)F)c3)c2-c2ccncc2)CC1 ZINC000057345576 527516813 /nfs/dbraw/zinc/51/68/13/527516813.db2.gz CWBBPCZPZIHBHM-UHFFFAOYSA-N 1 1 437.853 3.958 10 0 IHAEMO OCC[NH2+]CCCNCc1ccc(OCc2ccc(Cl)cc2)c(Br)c1 ZINC000013733260 556296773 /nfs/dbraw/zinc/29/67/73/556296773.db2.gz TUFPEGSFQFNAIG-UHFFFAOYSA-N 1 1 427.770 3.743 10 0 IHAEMO COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(I)cc1)[N@H+]2CCCF ZINC000003972949 562940235 /nfs/dbraw/zinc/94/02/35/562940235.db2.gz HXWLAJVUJSVENX-HZMVEIRTSA-N 1 1 431.289 3.760 10 0 fda IHAEMO COc1ccc(CC[C@H]2CCC[C@@H](CCc3ccc(OC)cc3)[N@H+]2C[C@@H](O)CO)cc1 ZINC000096269936 563196651 /nfs/dbraw/zinc/19/66/51/563196651.db2.gz ZUFHEOXKGIZZGE-TZRRMPRUSA-N 1 1 427.585 3.846 10 0 IHAEMO C[C@H](c1ccon1)[N@@H+](C)C1CCN(c2ccc(CC(=O)NCc3ccccn3)cc2)CC1 ZINC000011786044 132339662 /nfs/dbraw/zinc/33/96/62/132339662.db2.gz PUPXFDFDHFWWDD-LJQANCHMSA-N 1 1 433.556 3.590 10 0 IHAEMO COc1cccc(Cn2ncc3ccc(C(=O)NCC[N@H+]4CCc5ccccc5C4)cc32)c1 ZINC000035560010 526113127 /nfs/dbraw/zinc/11/31/27/526113127.db2.gz PXXSYHGHXOJQIV-UHFFFAOYSA-N 1 1 440.547 3.881 10 0 IHAEMO CCOc1ccccc1C[N@@H+]1C[C@H](Sc2ccc(F)cc2)C[C@H]1C(=O)N1CCOCC1 ZINC000011880965 556372874 /nfs/dbraw/zinc/37/28/74/556372874.db2.gz OHGZCJBXFZCMNM-YADHBBJMSA-N 1 1 444.572 3.818 10 0 IHAEMO CCOc1ccccc1C[N@H+]1C[C@H](Sc2ccc(F)cc2)C[C@H]1C(=O)N1CCOCC1 ZINC000011880965 556372879 /nfs/dbraw/zinc/37/28/79/556372879.db2.gz OHGZCJBXFZCMNM-YADHBBJMSA-N 1 1 444.572 3.818 10 0 IHAEMO CCc1c(C(=O)N2CCc3c4ccccc4[nH]c3C2)c(=O)cc(C)n1C[C@@H]1CCC[N@@H+]1CC ZINC000015066706 556493113 /nfs/dbraw/zinc/49/31/13/556493113.db2.gz JMMUJXKKZJFODV-IBGZPJMESA-N 1 1 446.595 3.883 10 0 IHAEMO CCCNC(=O)N[C@H](C)[C@H]1c2cc(OC)c(OC)cc2CC[N@H+]1Cc1cccc(OC)c1 ZINC000036043238 568944228 /nfs/dbraw/zinc/94/42/28/568944228.db2.gz BSIUWBZADPXBNE-OSPHWJPCSA-N 1 1 441.572 3.910 10 0 IHAEMO CCCNC(=O)N[C@H](C)[C@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1Cc1cccc(OC)c1 ZINC000036043238 568944229 /nfs/dbraw/zinc/94/42/29/568944229.db2.gz BSIUWBZADPXBNE-OSPHWJPCSA-N 1 1 441.572 3.910 10 0 IHAEMO C[N@H+]1CCCC[C@H]1C(=O)N1CCC(n2nccc2NC(=O)Nc2ccccc2Cl)CC1 ZINC000012591262 523796155 /nfs/dbraw/zinc/79/61/55/523796155.db2.gz ILDGDFHPBRMNMM-IBGZPJMESA-N 1 1 444.967 3.828 10 0 IHAEMO COCCC[N@H+](Cc1cccn1Cc1ccccc1F)C[C@H](O)COc1ccccc1 ZINC000004513695 556386423 /nfs/dbraw/zinc/38/64/23/556386423.db2.gz OZHBWGOUFPSUKA-QHCPKHFHSA-N 1 1 426.532 3.954 10 0 IHAEMO COc1c(C)cc(C(=O)[C@@H]2CCC[N@H+](Cc3cnc(N4CCOCC4)s3)C2)cc1C ZINC000019225211 563022578 /nfs/dbraw/zinc/02/25/78/563022578.db2.gz MWYPTHZYNVYHFI-GOSISDBHSA-N 1 1 429.586 3.700 10 0 IHAEMO COc1c(C)cc(C(=O)[C@@H]2CCC[N@@H+](Cc3cnc(N4CCOCC4)s3)C2)cc1C ZINC000019225211 563022579 /nfs/dbraw/zinc/02/25/79/563022579.db2.gz MWYPTHZYNVYHFI-GOSISDBHSA-N 1 1 429.586 3.700 10 0 IHAEMO COc1ccc(-c2nn(-c3ccccc3)cc2C[NH2+]CCCN2CCC[C@@H](O)C2)c(F)c1 ZINC000055132843 569290425 /nfs/dbraw/zinc/29/04/25/569290425.db2.gz ZSVZYEIOBHFQKI-OAQYLSRUSA-N 1 1 438.547 3.623 10 0 IHAEMO COc1ccc(-c2nn(-c3ccccc3)cc2CNCCC[N@@H+]2CCC[C@@H](O)C2)c(F)c1 ZINC000055132843 569290426 /nfs/dbraw/zinc/29/04/26/569290426.db2.gz ZSVZYEIOBHFQKI-OAQYLSRUSA-N 1 1 438.547 3.623 10 0 IHAEMO COc1ccc(-c2nn(-c3ccccc3)cc2CNCCC[N@H+]2CCC[C@@H](O)C2)c(F)c1 ZINC000055132843 569290427 /nfs/dbraw/zinc/29/04/27/569290427.db2.gz ZSVZYEIOBHFQKI-OAQYLSRUSA-N 1 1 438.547 3.623 10 0 IHAEMO COCCC[N@H+](Cc1cccn1Cc1cccc(OC)c1)C[C@@H](O)COc1ccccc1 ZINC000035840864 523264661 /nfs/dbraw/zinc/26/46/61/523264661.db2.gz OFIRBZXQOVHGNI-XMMPIXPASA-N 1 1 438.568 3.823 10 0 IHAEMO C[N@H+]1CCCC[C@@H]1C(=O)N1CCC(n2nccc2NC(=O)Nc2ccccc2Cl)CC1 ZINC000012591256 523790250 /nfs/dbraw/zinc/79/02/50/523790250.db2.gz ILDGDFHPBRMNMM-LJQANCHMSA-N 1 1 444.967 3.828 10 0 IHAEMO O=C(c1nc2ccccn2c1CN1CCC([N@H+]2CCc3ccccc3C2)CC1)N1CCCC1 ZINC000012445597 526918554 /nfs/dbraw/zinc/91/85/54/526918554.db2.gz PWPNEYCWBREROX-UHFFFAOYSA-N 1 1 443.595 3.593 10 0 IHAEMO CCC(=O)N1CCN(C(=O)CC[N@H+]2CCc3sccc3[C@H]2c2ccccc2C)C[C@@H]1C ZINC000169680023 555686946 /nfs/dbraw/zinc/68/69/46/555686946.db2.gz SVRCEDUZIGLANW-UQBPGWFLSA-N 1 1 439.625 3.863 10 0 IHAEMO CCN(CCCN(CC)c1nc(N)c2cc(OC)c(OC)cc2[nH+]1)C(=O)c1ccccc1 ZINC000026566490 563033085 /nfs/dbraw/zinc/03/30/85/563033085.db2.gz PIRRJPAYMBSAAL-UHFFFAOYSA-N 1 1 437.544 3.608 10 0 IHAEMO O=C(c1ccc(F)cc1)N1CC[NH+]([C@@H](C(=O)N2CCc3ccccc3C2)C2CCCC2)CC1 ZINC000036250486 569586846 /nfs/dbraw/zinc/58/68/46/569586846.db2.gz PCUOXWFJZKQVRM-RUZDIDTESA-N 1 1 449.570 3.727 10 0 IHAEMO C[N@@H+](CCCNC(=O)[C@H]1CCCN(c2ccnc(-c3ccccc3)n2)C1)Cc1ccccc1 ZINC000064929144 568987414 /nfs/dbraw/zinc/98/74/14/568987414.db2.gz GKEQVHRTWLTCEW-DEOSSOPVSA-N 1 1 443.595 3.998 10 0 IHAEMO COc1ccc(CN2C[C@@H]3C[C@@H](c4cccn4-c4cccnc4)[N@H+]4CCC[C@@]34C2=O)cc1 ZINC000012448449 524041158 /nfs/dbraw/zinc/04/11/58/524041158.db2.gz JOMGEZHOFNDBGJ-RJWMVNQGSA-N 1 1 428.536 3.819 10 0 IHAEMO O=C(NCc1ccccn1)[C@H]1Cc2ccccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000035869956 526763928 /nfs/dbraw/zinc/76/39/28/526763928.db2.gz HCJTURAXIVHSFD-ZCYQVOJMSA-N 1 1 446.982 3.915 10 0 IHAEMO OCc1[nH]nnc1-c1ccc2c(c1)[nH]nc2-c1cc2cc(C[NH+]3CCCCC3)ccc2[nH]1 ZINC000014949271 527642263 /nfs/dbraw/zinc/64/22/63/527642263.db2.gz FNWHPLLNMLOZTL-UHFFFAOYSA-N 1 1 427.512 3.975 10 0 in-vivo IHAEMO CC(C)CC(=O)N(Cc1ccc(F)cc1)c1ccc(CC(=O)N2CC[NH+](C)CC2)cc1 ZINC000034675506 555794173 /nfs/dbraw/zinc/79/41/73/555794173.db2.gz OJKUMRASSQVXEY-UHFFFAOYSA-N 1 1 425.548 3.722 10 0 IHAEMO C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3CC[C@]4(O)[C@H](C[C@@H]5[C@@H]4C[C@H](O)[C@@H]4C[C@H](O)CC[C@@]54C)[C@@H]3C[N@H+]2C1 ZINC000242575053 557847983 /nfs/dbraw/zinc/84/79/83/557847983.db2.gz NQGYOUYEGZOZBN-LJOQBQGRSA-N 1 1 431.661 3.678 10 0 IHAEMO C[C@H](CNC(=O)c1ccc2ccccc2n1)Oc1cccc(C[N@H+](C)Cc2cnccn2)c1 ZINC000012135738 524464237 /nfs/dbraw/zinc/46/42/37/524464237.db2.gz RNDANHGQUOGUQC-LJQANCHMSA-N 1 1 441.535 3.854 10 0 IHAEMO C[C@H](CNC(=O)c1ccc2ccccc2n1)Oc1cccc(C[N@@H+](C)Cc2cnccn2)c1 ZINC000012135738 524464249 /nfs/dbraw/zinc/46/42/49/524464249.db2.gz RNDANHGQUOGUQC-LJQANCHMSA-N 1 1 441.535 3.854 10 0 IHAEMO O[C@H](COc1ccccc1C[NH2+]Cc1cc2ccccc2s1)CN1CCSCC1 ZINC000012472122 526293373 /nfs/dbraw/zinc/29/33/73/526293373.db2.gz UHLGEAKDYMLVEG-FQEVSTJZSA-N 1 1 428.623 3.980 10 0 IHAEMO O=C(NC1CCCC1)c1cn([C@@H]2CCC[N@H+](Cc3ccc(OC(F)(F)F)cc3)C2)nn1 ZINC000012279173 527511724 /nfs/dbraw/zinc/51/17/24/527511724.db2.gz CDWJCWCSWDMMFK-QGZVFWFLSA-N 1 1 437.466 3.686 10 0 IHAEMO CC[NH+]1CCN(C(=O)[C@H]2c3ccccc3C(=O)N(CC(C)C)[C@@H]2c2cccs2)CC1 ZINC000020508365 521669040 /nfs/dbraw/zinc/66/90/40/521669040.db2.gz NMVKDCWZBYHAJA-FCHUYYIVSA-N 1 1 425.598 3.849 10 0 IHAEMO O=C(NCc1ccccn1)[C@@H]1Cc2ccccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000035869957 526764180 /nfs/dbraw/zinc/76/41/80/526764180.db2.gz HCJTURAXIVHSFD-NOZRDPDXSA-N 1 1 446.982 3.915 10 0 IHAEMO CCOC(=O)[C@@H]1CCC[N@H+](Cc2nnn(-c3ccc(F)c(Cl)c3)c2-c2ccncc2)C1 ZINC000057345303 521117858 /nfs/dbraw/zinc/11/78/58/521117858.db2.gz KAKREXJUITVARD-MRXNPFEDSA-N 1 1 443.910 3.897 10 0 IHAEMO CCOC(=O)[C@@H]1CCC[N@@H+](Cc2nnn(-c3ccc(F)c(Cl)c3)c2-c2ccncc2)C1 ZINC000057345303 521117866 /nfs/dbraw/zinc/11/78/66/521117866.db2.gz KAKREXJUITVARD-MRXNPFEDSA-N 1 1 443.910 3.897 10 0 IHAEMO COc1ccc(OC)c(C[N@@H+]2C[C@@H](Sc3ccc(F)cc3)C[C@H]2C(=O)NC2CC2)c1 ZINC000012217776 524830529 /nfs/dbraw/zinc/83/05/29/524830529.db2.gz IMYOFDQPXQHKLZ-SFTDATJTSA-N 1 1 430.545 3.857 10 0 IHAEMO COc1ccc(OC)c(C[N@H+]2C[C@@H](Sc3ccc(F)cc3)C[C@H]2C(=O)NC2CC2)c1 ZINC000012217776 524830532 /nfs/dbraw/zinc/83/05/32/524830532.db2.gz IMYOFDQPXQHKLZ-SFTDATJTSA-N 1 1 430.545 3.857 10 0 IHAEMO O=C(NC1CCCC1)c1cn([C@H]2CCC[N@H+](Cc3ccc(OC(F)(F)F)cc3)C2)nn1 ZINC000012279174 527511506 /nfs/dbraw/zinc/51/15/06/527511506.db2.gz CDWJCWCSWDMMFK-KRWDZBQOSA-N 1 1 437.466 3.686 10 0 IHAEMO COc1cc2nc(C[N@@H+]3CCC[C@H](COc4ccc(F)cc4)C3)nc(N)c2cc1OC ZINC000011964278 556677500 /nfs/dbraw/zinc/67/75/00/556677500.db2.gz MKSZJSAINMODFN-HNNXBMFYSA-N 1 1 426.492 3.659 10 0 IHAEMO COc1cc2nc(C[N@H+]3CCC[C@H](COc4ccc(F)cc4)C3)nc(N)c2cc1OC ZINC000011964278 556677503 /nfs/dbraw/zinc/67/75/03/556677503.db2.gz MKSZJSAINMODFN-HNNXBMFYSA-N 1 1 426.492 3.659 10 0 IHAEMO COc1ccc(CN2C[C@@H](OCc3ccccc3F)C[N@@H+]([C@@H]3CCSC3)CC2=O)cc1 ZINC000014748524 557227779 /nfs/dbraw/zinc/22/77/79/557227779.db2.gz REZOQRSLJZOJNE-IRLDBZIGSA-N 1 1 444.572 3.569 10 0 IHAEMO COc1ccc(CN2C[C@@H](OCc3ccccc3F)C[N@H+]([C@@H]3CCSC3)CC2=O)cc1 ZINC000014748524 557227781 /nfs/dbraw/zinc/22/77/81/557227781.db2.gz REZOQRSLJZOJNE-IRLDBZIGSA-N 1 1 444.572 3.569 10 0 IHAEMO C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3CC[C@]4(O)[C@H](C[C@@H]5[C@@H]4C[C@H](O)[C@@H]4C[C@H](O)CC[C@@]54C)[C@H]3C[N@H+]2C1 ZINC000242575054 557848015 /nfs/dbraw/zinc/84/80/15/557848015.db2.gz NQGYOUYEGZOZBN-RVUDWZCKSA-N 1 1 431.661 3.678 10 0 IHAEMO Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1C[N@@H+]1CCCN(c2ncccn2)CC1 ZINC000019146054 568750639 /nfs/dbraw/zinc/75/06/39/568750639.db2.gz UKKLDDOBFVBNDN-UHFFFAOYSA-N 1 1 427.892 3.534 10 0 IHAEMO Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1C[N@H+]1CCCN(c2ncccn2)CC1 ZINC000019146054 568750641 /nfs/dbraw/zinc/75/06/41/568750641.db2.gz UKKLDDOBFVBNDN-UHFFFAOYSA-N 1 1 427.892 3.534 10 0 IHAEMO