smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC[N@H+](CC(=O)Nc1ccccc1OC)Cc1c([O-])ccc2cc(Br)ccc21 ZINC000003378272 194308542 /nfs/dbraw/zinc/30/85/42/194308542.db2.gz YDSOZTJVCFQMOL-UHFFFAOYSA-N 0 3 457.368 5.167 50 10 JKCAHN CCC[N@@H+](CC(=O)Nc1ccccc1OC)Cc1c([O-])ccc2cc(Br)ccc21 ZINC000003378272 194308544 /nfs/dbraw/zinc/30/85/44/194308544.db2.gz YDSOZTJVCFQMOL-UHFFFAOYSA-N 0 3 457.368 5.167 50 10 JKCAHN CCCCNc1cc(N2CCN(C3CCCCC3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000008603396 520695427 /nfs/dbraw/zinc/69/54/27/520695427.db2.gz MWFXQMSQSAVQEQ-UHFFFAOYSA-N 0 3 458.606 5.706 50 10 JKCAHN CN(C)c1ccc(/C=C2/c3ccccc3-c3ccc(C(=O)CCCCN4CCCCC4)cc32)cc1 ZINC000012414029 522130884 /nfs/dbraw/zinc/13/08/84/522130884.db2.gz LILHZFQXNOQCGX-SWKFRHMKSA-N 0 3 464.653 7.161 50 10 JKCAHN COc1ccccc1C(=O)Nc1cccc(N2CCC(N[C@H](C)c3csc(C)n3)CC2)c1 ZINC000012244349 524358793 /nfs/dbraw/zinc/35/87/93/524358793.db2.gz KPEIJGXEAMXAGB-QGZVFWFLSA-N 0 3 450.608 5.032 50 10 JKCAHN Cc1cccc(Cn2c(CN3CCC(C(=O)NCc4ccc(N(C)C)cc4)CC3)cc3ccccc32)c1 ZINC000046055912 524491642 /nfs/dbraw/zinc/49/16/42/524491642.db2.gz QWAPZQXLENHASL-UHFFFAOYSA-N 0 3 494.683 5.592 50 10 JKCAHN Cc1ccccc1Cn1c(CN2CCC(C(=O)NCc3ccc(N(C)C)cc3)CC2)cc2ccccc21 ZINC000046055842 525209747 /nfs/dbraw/zinc/20/97/47/525209747.db2.gz SFFBDQPYWRDPHR-UHFFFAOYSA-N 0 3 494.683 5.592 50 10 JKCAHN COc1cccc(C[NH+]2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3ccoc3C)CC2)c1[O-] ZINC000014994967 525936764 /nfs/dbraw/zinc/93/67/64/525936764.db2.gz QTRMVRAKNRQVEZ-VWLOTQADSA-N 0 3 480.580 5.037 50 10 JKCAHN O=C(NCCN1CCCCCC1)c1ccc(-n2c(-c3ccccc3)cc3c2CCCCC3)cc1 ZINC000033031568 526310649 /nfs/dbraw/zinc/31/06/49/526310649.db2.gz DMGMIWWTIXYSOQ-UHFFFAOYSA-N 0 3 455.646 6.019 50 10 JKCAHN [O-]c1ccccc1C[NH+]1CCC(c2nnc(SCc3ccc(F)cc3)n2Cc2ccccc2)CC1 ZINC000014984513 526371891 /nfs/dbraw/zinc/37/18/91/526371891.db2.gz MSBYQKNQAHHUQK-UHFFFAOYSA-N 0 3 488.632 5.843 50 10 JKCAHN CCOc1cccc(C[NH+]2CCC(C(=O)N(CCc3ccccc3)Cc3ccccc3)CC2)c1[O-] ZINC000009144692 554936317 /nfs/dbraw/zinc/93/63/17/554936317.db2.gz PGEZWLVTLGSKFM-UHFFFAOYSA-N 0 3 472.629 5.274 50 10 JKCAHN Oc1cc(C23CC4CC(CC(C4)C2)C3)cc(CN(Cc2ccccc2)Cc2ccccc2)c1O ZINC000009424154 555188665 /nfs/dbraw/zinc/18/86/65/555188665.db2.gz NOYWKGMWVHQTCI-UHFFFAOYSA-N 0 3 453.626 6.768 50 10 JKCAHN Cc1sc(NC(=O)c2ccco2)c([C@@H](c2ccc(N3CCOCC3)cc2)N2CCCCC2)c1C ZINC000009480674 555260628 /nfs/dbraw/zinc/26/06/28/555260628.db2.gz FAYASAQGIMBVTM-RUZDIDTESA-N 0 3 479.646 5.622 50 10 JKCAHN C[C@H]1C[C@H](C)CN(c2cc(NCCN3CCCCCC3)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000009641393 555351911 /nfs/dbraw/zinc/35/19/11/555351911.db2.gz QCUXZKAPDFXETN-PMACEKPBSA-N 0 3 472.633 5.809 50 10 JKCAHN CC1CCN(CCNc2cc(N3CCCCCC3)c3noc4c3c2C(=O)c2ccccc2-4)CC1 ZINC000009641503 555351964 /nfs/dbraw/zinc/35/19/64/555351964.db2.gz NJSDBECFJLITLD-UHFFFAOYSA-N 0 3 458.606 5.563 50 10 JKCAHN O=C1c2ccccc2-c2onc3c2c1c(NCc1ccco1)cc3N1CCN(C2CCCCC2)CC1 ZINC000009641978 555353499 /nfs/dbraw/zinc/35/34/99/555353499.db2.gz AQWASLBEMRXALT-UHFFFAOYSA-N 0 3 482.584 5.699 50 10 JKCAHN COc1cccc(C[NH+]2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)c1[O-] ZINC000020270912 555748990 /nfs/dbraw/zinc/74/89/90/555748990.db2.gz QXCGNCXEEWRSFV-HSZRJFAPSA-N 0 3 482.621 5.197 50 10 JKCAHN CN(C)c1ccc(CN2CCC(c3nnc(SCc4cccnc4)n3Cc3ccccc3)CC2)cc1 ZINC000011786172 555818994 /nfs/dbraw/zinc/81/89/94/555818994.db2.gz DOAGDYILUFDRKM-UHFFFAOYSA-N 0 3 498.700 5.459 50 10 JKCAHN CCN1CCC[C@@H]1CNC(=O)CCc1ccc(-c2ccc(OC)cc2)n1-c1ccc(SC)cc1 ZINC000023437354 556058503 /nfs/dbraw/zinc/05/85/03/556058503.db2.gz GQBRBPRCHDEGDG-XMMPIXPASA-N 0 3 477.674 5.408 50 10 JKCAHN COc1ccc(N2CCN(CCc3c[nH]c4ccc(NC(=O)c5cccc(C)c5)cc34)CC2)cc1 ZINC000023450856 556065346 /nfs/dbraw/zinc/06/53/46/556065346.db2.gz WNGGIPYMBFFAGC-UHFFFAOYSA-N 0 3 468.601 5.102 50 10 JKCAHN CCN(CC)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000018089148 556286236 /nfs/dbraw/zinc/28/62/36/556286236.db2.gz KDWPXBAHHVCUNV-SDHSZQHLSA-N 0 3 475.976 5.237 50 10 JKCAHN C[C@H](N[C@H]1CC(=O)N(c2ccc(N=Nc3ccccc3)cc2)C1=O)C12CC3CC(CC(C3)C1)C2 ZINC000027550182 556296138 /nfs/dbraw/zinc/29/61/38/556296138.db2.gz UEVZMHVXMGTKGP-TVHIXQLISA-N 0 3 456.590 5.928 50 10 JKCAHN CC(C)c1ccc2c(c1)[C@@H](N1CCN(CCC3OCCO3)CC1)Cc1ccc(F)cc1S2 ZINC000019359916 556345243 /nfs/dbraw/zinc/34/52/43/556345243.db2.gz IQBYKZJJFMWOSQ-QHCPKHFHSA-N 0 3 456.627 5.078 50 10 JKCAHN CN(C)c1ccc(CN2CCC(N(C(=O)c3cccc(Cl)c3)c3ccc(F)cc3)CC2)cc1 ZINC000034682663 569643998 /nfs/dbraw/zinc/64/39/98/569643998.db2.gz VXOYBBDWKNDDRE-UHFFFAOYSA-N 0 3 466.000 5.857 50 10 JKCAHN C[C@H](N[C@@H]1CC(=O)N(c2ccc(N=Nc3ccccc3)cc2)C1=O)C12CC3CC(CC(C3)C1)C2 ZINC000100712919 569767456 /nfs/dbraw/zinc/76/74/56/569767456.db2.gz UEVZMHVXMGTKGP-MUYMIPIASA-N 0 3 456.590 5.928 50 10 JKCAHN CCN(CC)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000101157119 569784883 /nfs/dbraw/zinc/78/48/83/569784883.db2.gz KDWPXBAHHVCUNV-GVAUOCQISA-N 0 3 475.976 5.237 50 10 JKCAHN COc1ccc(C[N@@H+]2C[C@@H](CN(C(=O)c3ccccc3)C(C)C)[C@@H](c3ccc(C)cc3)C2)c([O-])c1 ZINC000169677834 569868923 /nfs/dbraw/zinc/86/89/23/569868923.db2.gz MGGHMKGIPGUTCD-XTEPFMGCSA-N 0 3 472.629 5.476 50 10 JKCAHN COc1ccc(C[N@H+]2C[C@@H](CN(C(=O)c3ccccc3)C(C)C)[C@@H](c3ccc(C)cc3)C2)c([O-])c1 ZINC000169677834 569868924 /nfs/dbraw/zinc/86/89/24/569868924.db2.gz MGGHMKGIPGUTCD-XTEPFMGCSA-N 0 3 472.629 5.476 50 10 JKCAHN O=C1c2ccccc2-c2onc3c2c1c(Nc1ccc(F)cc1)cc3N1CCN(C2CCCCC2)CC1 ZINC000003741830 194359277 /nfs/dbraw/zinc/35/92/77/194359277.db2.gz TYTHYCXMRQXPST-UHFFFAOYSA-N 0 3 496.586 6.377 50 10 JKCAHN CCOc1cccc(C[NH+]2CCC(c3nc(-c4ccncc4)ncc3-c3cccc(C)c3)CC2)c1[O-] ZINC000012278721 521335573 /nfs/dbraw/zinc/33/55/73/521335573.db2.gz SNCCPNHQYFEHOI-UHFFFAOYSA-N 0 3 480.612 5.998 50 10 JKCAHN CCOc1cccc(C[NH+]2CCC([C@H](Cc3ccccc3Cl)N(C)C(=O)c3ccco3)CC2)c1[O-] ZINC000014979715 521337757 /nfs/dbraw/zinc/33/77/57/521337757.db2.gz KDNXAJJNAUXEQX-DEOSSOPVSA-N 0 3 497.035 5.633 50 10 JKCAHN COc1cccc(-c2cc3c(n2-c2ccc(C(=O)NCCN4CCCC[C@H]4C)cc2)CCCCC3)c1 ZINC000033114819 525712323 /nfs/dbraw/zinc/71/23/23/525712323.db2.gz PBKZAUSGMMGCAH-HSZRJFAPSA-N 0 3 485.672 6.026 50 10 JKCAHN COc1cccc(C[NH+]2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3ccoc3C)CC2)c1[O-] ZINC000014994965 525935762 /nfs/dbraw/zinc/93/57/62/525935762.db2.gz QTRMVRAKNRQVEZ-RUZDIDTESA-N 0 3 480.580 5.037 50 10 JKCAHN COc1cccc([O-])c1C[NH+]1CCC([C@@H](Cc2ccccc2F)N(C)C(=O)c2cccs2)CC1 ZINC000014962874 526212771 /nfs/dbraw/zinc/21/27/71/526212771.db2.gz WNGZFTMVVVAESA-HSZRJFAPSA-N 0 3 482.621 5.197 50 10 JKCAHN CCCCCN1CCN(c2ccc(/N=N/c3ccc(-c4cnc(OCCCC)nc4)cc3)cc2)CC1 ZINC000009075728 554886913 /nfs/dbraw/zinc/88/69/13/554886913.db2.gz UUGZZSGSYUBPFY-ULIFNZDWSA-N 0 3 486.664 7.050 50 10 JKCAHN C[C@@H]1C[C@@H](C)CN(CCNc2cc(N3CCCCC3)c3noc4c3c2C(=O)c2ccccc2-4)C1 ZINC000009641331 555351733 /nfs/dbraw/zinc/35/17/33/555351733.db2.gz OHXBYGDQJUEMND-RTBURBONSA-N 0 3 458.606 5.419 50 10 JKCAHN O=C1c2ccccc2-c2onc3c2c1c(NCCN1CCCCCC1)cc3N1CCCCCC1 ZINC000009641533 555352094 /nfs/dbraw/zinc/35/20/94/555352094.db2.gz ARQODUYSYFIFBX-UHFFFAOYSA-N 0 3 458.606 5.708 50 10 JKCAHN C[C@H]1CCCN(c2cc(N3CCN(C4CCCCC4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)C1 ZINC000009642093 555354105 /nfs/dbraw/zinc/35/41/05/555354105.db2.gz VDFQJRSYSKAUDB-FQEVSTJZSA-N 0 3 484.644 5.730 50 10 JKCAHN COc1ccccc1C(=O)Nc1cccc(N2CCC(N[C@@H](C)c3cnn(-c4ccccc4)c3)CC2)c1 ZINC000012024385 555885692 /nfs/dbraw/zinc/88/56/92/555885692.db2.gz OZBVSUVWNZHJDU-QFIPXVFZSA-N 0 3 495.627 5.453 50 10 JKCAHN COc1ccccc1C(=O)Nc1cccc(N2CCC(N[C@H](C)c3cnn(-c4ccccc4)c3)CC2)c1 ZINC000012024398 555885700 /nfs/dbraw/zinc/88/57/00/555885700.db2.gz OZBVSUVWNZHJDU-JOCHJYFZSA-N 0 3 495.627 5.453 50 10 JKCAHN CCN1CCC[C@H]1CNC(=O)CCc1ccc(-c2ccc(Cl)cc2)n1-c1ccc(OC)cc1 ZINC000023428055 556054689 /nfs/dbraw/zinc/05/46/89/556054689.db2.gz OTWJCEILHGYTEI-DEOSSOPVSA-N 0 3 466.025 5.339 50 10 JKCAHN Cc1oc2ccc(O)c(CN3CCN(Cc4ccccc4)CC3)c2c1C(=O)Nc1ccc(C)cc1C ZINC000019794036 556373393 /nfs/dbraw/zinc/37/33/93/556373393.db2.gz IRPQXUKMOKFSQE-UHFFFAOYSA-N 0 3 483.612 5.634 50 10 JKCAHN COc1ccc(N(C(=O)c2ccccc2)C2CCN(Cc3ccc(N(C)C)cc3)CC2)cc1OC ZINC000034682864 569644112 /nfs/dbraw/zinc/64/41/12/569644112.db2.gz RAZLBNMKGZQLSC-UHFFFAOYSA-N 0 3 473.617 5.081 50 10 JKCAHN COc1ccc(C(=O)N(c2cccc(OC)c2)C2CCN(Cc3ccc(N(C)C)cc3)CC2)cc1 ZINC000034683166 569644332 /nfs/dbraw/zinc/64/43/32/569644332.db2.gz GEFFNDFVEWTPLK-UHFFFAOYSA-N 0 3 473.617 5.081 50 10 JKCAHN COc1cccc(CN2CCC(N(C(=O)c3cccc(Cl)c3)c3ccc(F)cc3)CC2)c1O ZINC000034683594 569644521 /nfs/dbraw/zinc/64/45/21/569644521.db2.gz QGQOSTMBFDLJQF-UHFFFAOYSA-N 0 3 468.956 5.505 50 10 JKCAHN Cc1ccc(S(=O)(=O)N(c2ccc(C)c(F)c2)C2CCN(Cc3ccccc3O)CC2)cc1 ZINC000034684007 569644786 /nfs/dbraw/zinc/64/47/86/569644786.db2.gz QSQIMJSCYWVWGY-UHFFFAOYSA-N 0 3 468.594 5.008 50 10 JKCAHN COc1cccc([C@H]2C[N@H+](Cc3ccccc3[O-])C[C@H]2CN(CC(C)C)C(=O)c2ccc(F)cc2)c1 ZINC000034698930 569648146 /nfs/dbraw/zinc/64/81/46/569648146.db2.gz KURKGBICOBFNCT-LBNVMWSVSA-N 0 3 490.619 5.554 50 10 JKCAHN COc1cccc([C@H]2C[N@@H+](Cc3ccccc3[O-])C[C@H]2CN(CC(C)C)C(=O)c2ccc(F)cc2)c1 ZINC000034698930 569648147 /nfs/dbraw/zinc/64/81/47/569648147.db2.gz KURKGBICOBFNCT-LBNVMWSVSA-N 0 3 490.619 5.554 50 10 JKCAHN COc1cccc([C@H]2C[N@H+](Cc3ccccc3[O-])C[C@@H]2CN(CC(C)C)C(=O)c2ccc(F)cc2)c1 ZINC000034698931 569648263 /nfs/dbraw/zinc/64/82/63/569648263.db2.gz KURKGBICOBFNCT-LEAFIULHSA-N 0 3 490.619 5.554 50 10 JKCAHN COc1cccc([C@H]2C[N@@H+](Cc3ccccc3[O-])C[C@@H]2CN(CC(C)C)C(=O)c2ccc(F)cc2)c1 ZINC000034698931 569648265 /nfs/dbraw/zinc/64/82/65/569648265.db2.gz KURKGBICOBFNCT-LEAFIULHSA-N 0 3 490.619 5.554 50 10 JKCAHN COc1ccc(C[N@@H+]2C[C@H](CN(C(=O)c3ccccc3)C(C)C)[C@@H](c3ccc(C)cc3)C2)c([O-])c1 ZINC000034699105 569648513 /nfs/dbraw/zinc/64/85/13/569648513.db2.gz MGGHMKGIPGUTCD-IXCJQBJRSA-N 0 3 472.629 5.476 50 10 JKCAHN COc1ccc(C[N@H+]2C[C@H](CN(C(=O)c3ccccc3)C(C)C)[C@@H](c3ccc(C)cc3)C2)c([O-])c1 ZINC000034699105 569648514 /nfs/dbraw/zinc/64/85/14/569648514.db2.gz MGGHMKGIPGUTCD-IXCJQBJRSA-N 0 3 472.629 5.476 50 10 JKCAHN COc1cccc(C2=NC3(CC[NH+](Cc4ccccc4)CC3)N[C@@H](c3cc(Cl)ccc3[O-])C2)c1 ZINC000065298029 569670749 /nfs/dbraw/zinc/67/07/49/569670749.db2.gz QJEBXWBBIFEITI-AREMUKBSSA-N 0 3 476.020 5.570 50 10 biogenic JKCAHN Cc1ccc(C2=NC3(CC[NH+](Cc4ccccc4)CC3)N[C@@H](c3cc(Cl)ccc3[O-])C2)cc1C ZINC000065298072 569670792 /nfs/dbraw/zinc/67/07/92/569670792.db2.gz IEOGZNCJDSWHDP-HHHXNRCGSA-N 0 3 474.048 6.178 50 10 biogenic JKCAHN COc1cccc([C@@H]2C[N@H+](Cc3ccccc3[O-])C[C@@H]2CN(CC(C)C)C(=O)c2ccc(F)cc2)c1 ZINC000105041390 569851598 /nfs/dbraw/zinc/85/15/98/569851598.db2.gz KURKGBICOBFNCT-NAKRPHOHSA-N 0 3 490.619 5.554 50 10 JKCAHN COc1cccc([C@@H]2C[N@@H+](Cc3ccccc3[O-])C[C@@H]2CN(CC(C)C)C(=O)c2ccc(F)cc2)c1 ZINC000105041390 569851599 /nfs/dbraw/zinc/85/15/99/569851599.db2.gz KURKGBICOBFNCT-NAKRPHOHSA-N 0 3 490.619 5.554 50 10 JKCAHN O=C(c1ccccc1)N(C[C@@H]1C[N@@H+](Cc2ccccc2[O-])C[C@H]1c1ccccc1)C1CCCCC1 ZINC000105042567 569851906 /nfs/dbraw/zinc/85/19/06/569851906.db2.gz GPVFGARUZLYJPS-YTMVLYRLSA-N 0 3 468.641 6.083 50 10 JKCAHN O=C(c1ccccc1)N(C[C@@H]1C[N@H+](Cc2ccccc2[O-])C[C@H]1c1ccccc1)C1CCCCC1 ZINC000105042567 569851907 /nfs/dbraw/zinc/85/19/07/569851907.db2.gz GPVFGARUZLYJPS-YTMVLYRLSA-N 0 3 468.641 6.083 50 10 JKCAHN CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)cc1 ZINC000226980566 570039442 /nfs/dbraw/zinc/03/94/42/570039442.db2.gz KRJYEFZBUAXKED-YTFSRNRJSA-N 0 3 482.367 5.111 50 10 JKCAHN CC(C)CN(C[C@@H]1C[N@H+](Cc2ccccc2[O-])C[C@H]1c1ccccc1)C(=O)c1ccccc1F ZINC000245325611 570064238 /nfs/dbraw/zinc/06/42/38/570064238.db2.gz BICDHMAHUFEJJV-AHWVRZQESA-N 0 3 460.593 5.545 50 10 JKCAHN CC(C)CN(C[C@@H]1C[N@@H+](Cc2ccccc2[O-])C[C@H]1c1ccccc1)C(=O)c1ccccc1F ZINC000245325611 570064239 /nfs/dbraw/zinc/06/42/39/570064239.db2.gz BICDHMAHUFEJJV-AHWVRZQESA-N 0 3 460.593 5.545 50 10 JKCAHN COc1ccccc1C(=O)Nc1cccc(N2CCC(NCc3csc(-c4ccccc4)n3)CC2)c1 ZINC000299767868 570175510 /nfs/dbraw/zinc/17/55/10/570175510.db2.gz WUMPLGDNKQMQKM-UHFFFAOYSA-N 0 3 498.652 5.830 50 10 JKCAHN COc1ccc(-n2c(C)cc(C3=NNC(=NC4CCN(Cc5ccccc5)CC4)SC3)c2C)cc1 ZINC000012642521 195072074 /nfs/dbraw/zinc/07/20/74/195072074.db2.gz URBKWJQTEUNIHX-UHFFFAOYSA-N 0 3 487.673 5.164 50 10 JKCAHN COc1ccc(C[NH+]2CCC(C(=O)Nc3ccc(Oc4ccccc4F)cc3)CC2)c([O-])c1 ZINC000012718421 195097355 /nfs/dbraw/zinc/09/73/55/195097355.db2.gz VKWYALOYDNUGQI-UHFFFAOYSA-N 0 3 450.510 5.183 50 10 JKCAHN CCN1CCN([C@@H](c2ccc(N(C)C)cc2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1 ZINC000021486904 195302784 /nfs/dbraw/zinc/30/27/84/195302784.db2.gz PYNLPDWSPAICBQ-SANMLTNESA-N 0 3 451.699 5.780 50 10 JKCAHN COc1cccc(CN2CCC(N(C(=O)c3ccccc3OC)c3ccc(C)cc3)CC2)c1O ZINC000034683345 525932258 /nfs/dbraw/zinc/93/22/58/525932258.db2.gz IGSMLPGJZVKJAP-UHFFFAOYSA-N 0 3 460.574 5.029 50 10 JKCAHN Oc1ccccc1[C@@H]1CC(c2ccc(Br)cc2)=NC2(CCN(Cc3ccccc3)CC2)N1 ZINC000065297877 526375894 /nfs/dbraw/zinc/37/58/94/526375894.db2.gz BHDIQWFLFAZWCV-VWLOTQADSA-N 0 3 490.445 5.671 50 10 biogenic JKCAHN C[C@@H]1C[C@@H](C)CN(CCNc2cc(N3C[C@H](C)C[C@H](C)C3)c3noc4c3c2C(=O)c2ccccc2-4)C1 ZINC000009641456 555351932 /nfs/dbraw/zinc/35/19/32/555351932.db2.gz XCNFDXWXYANXTE-NCYKPQTJSA-N 0 3 486.660 5.911 50 10 JKCAHN C[C@H]1C[C@H](C)CN(CCNc2cc(N3CCCCCC3)c3noc4c3c2C(=O)c2ccccc2-4)C1 ZINC000009641515 555352032 /nfs/dbraw/zinc/35/20/32/555352032.db2.gz ICACSFAJLUEXLS-PMACEKPBSA-N 0 3 472.633 5.809 50 10 JKCAHN CC1CCN(CCNc2cc(N3C[C@H](C)C[C@H](C)C3)c3noc4c3c2C(=O)c2ccccc2-4)CC1 ZINC000009641413 555352054 /nfs/dbraw/zinc/35/20/54/555352054.db2.gz VAWWESHTICSKRL-BGYRXZFFSA-N 0 3 472.633 5.665 50 10 JKCAHN COC(=O)c1ccc([C@@H](c2c([O-])ccc3ccccc32)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000013149336 555352283 /nfs/dbraw/zinc/35/22/83/555352283.db2.gz PQHOXZZEFWYOEB-NDEPHWFRSA-N 0 3 452.554 5.244 50 10 JKCAHN COC(=O)c1ccc([C@H](c2c([O-])ccc3ccccc32)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000013149335 555352292 /nfs/dbraw/zinc/35/22/92/555352292.db2.gz PQHOXZZEFWYOEB-MUUNZHRXSA-N 0 3 452.554 5.244 50 10 JKCAHN COc1cccc(C[NH+]2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3ccsc3)CC2)c1[O-] ZINC000015000254 555844682 /nfs/dbraw/zinc/84/46/82/555844682.db2.gz BFRCOEORJMPPLS-DEOSSOPVSA-N 0 3 482.621 5.197 50 10 JKCAHN [O-]c1ccccc1C[NH+]1CCC(c2nnc(SCC3CCCCC3)n2C[C@@H]2CCCO2)CC1 ZINC000015067741 555868027 /nfs/dbraw/zinc/86/80/27/555868027.db2.gz MDUBLLHHTBIMAZ-QHCPKHFHSA-N 0 3 470.683 5.215 50 10 JKCAHN O=C(NCCC(c1ccccc1)c1ccccc1)[C@@H]1CC12CC[NH+](Cc1ccccc1[O-])CC2 ZINC000012165601 555932850 /nfs/dbraw/zinc/93/28/50/555932850.db2.gz QLOOEEVVRRZYPE-MHZLTWQESA-N 0 3 454.614 5.333 50 10 JKCAHN O=C(NCCC(c1ccccc1)c1ccccc1)[C@H]1CC12CC[NH+](Cc1ccccc1[O-])CC2 ZINC000012165595 555932853 /nfs/dbraw/zinc/93/28/53/555932853.db2.gz QLOOEEVVRRZYPE-HHHXNRCGSA-N 0 3 454.614 5.333 50 10 JKCAHN Cc1cc(C2=NNC(=NC3CCN(Cc4ccccc4)CC3)SC2)c(C)n1-c1ccc(C)cc1 ZINC000015981095 556099896 /nfs/dbraw/zinc/09/98/96/556099896.db2.gz QOBFKNUTXDKCEK-UHFFFAOYSA-N 0 3 471.674 5.464 50 10 JKCAHN C[C@@H]1CN(C2CCN(c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)CC2)C[C@H](C)O1 ZINC000019757996 556366355 /nfs/dbraw/zinc/36/63/55/556366355.db2.gz ZWTGDDLZGXOHHA-HDICACEKSA-N 0 3 461.528 5.036 50 10 JKCAHN COc1ccccc1C(=O)N(c1ccc(F)cc1)C1CCN(Cc2ccc(N(C)C)cc2)CC1 ZINC000034682672 569644035 /nfs/dbraw/zinc/64/40/35/569644035.db2.gz TVHICOXBNYGTIW-UHFFFAOYSA-N 0 3 461.581 5.212 50 10 JKCAHN COc1cccc(CN2CCC(N(C(=O)c3cccc(C)c3)c3ccc(OC)c(OC)c3)CC2)c1O ZINC000034683270 569644253 /nfs/dbraw/zinc/64/42/53/569644253.db2.gz KDHJSSGDNKPZPB-UHFFFAOYSA-N 0 3 490.600 5.038 50 10 JKCAHN Cc1ccccc1[C@@H]1C[N@H+](Cc2ccccc2[O-])C[C@@H]1CN(C(=O)c1ccccc1)C1CCCCC1 ZINC000034698888 569648002 /nfs/dbraw/zinc/64/80/02/569648002.db2.gz QVFPWRVXWCGSRK-POURPWNDSA-N 0 3 482.668 6.391 50 10 JKCAHN Cc1ccccc1[C@@H]1C[N@@H+](Cc2ccccc2[O-])C[C@@H]1CN(C(=O)c1ccccc1)C1CCCCC1 ZINC000034698888 569648003 /nfs/dbraw/zinc/64/80/03/569648003.db2.gz QVFPWRVXWCGSRK-POURPWNDSA-N 0 3 482.668 6.391 50 10 JKCAHN CC(C)CN(C[C@H]1C[N@H+](Cc2ccccc2[O-])C[C@@H]1c1ccccc1)C(=O)c1ccccc1F ZINC000034699001 569648218 /nfs/dbraw/zinc/64/82/18/569648218.db2.gz BICDHMAHUFEJJV-AOYPEHQESA-N 0 3 460.593 5.545 50 10 JKCAHN CC(C)CN(C[C@H]1C[N@@H+](Cc2ccccc2[O-])C[C@@H]1c1ccccc1)C(=O)c1ccccc1F ZINC000034699001 569648220 /nfs/dbraw/zinc/64/82/20/569648220.db2.gz BICDHMAHUFEJJV-AOYPEHQESA-N 0 3 460.593 5.545 50 10 JKCAHN O=C(c1ccccc1)N(C[C@H]1C[N@@H+](Cc2ccccc2[O-])C[C@H]1c1ccccc1)C1CCCCC1 ZINC000034699020 569648239 /nfs/dbraw/zinc/64/82/39/569648239.db2.gz GPVFGARUZLYJPS-PXJZQJOASA-N 0 3 468.641 6.083 50 10 JKCAHN O=C(c1ccccc1)N(C[C@H]1C[N@H+](Cc2ccccc2[O-])C[C@H]1c1ccccc1)C1CCCCC1 ZINC000034699020 569648241 /nfs/dbraw/zinc/64/82/41/569648241.db2.gz GPVFGARUZLYJPS-PXJZQJOASA-N 0 3 468.641 6.083 50 10 JKCAHN COc1ccc(C[N@H+]2C[C@@H](c3ccc(C)cc3)[C@@H](CN(Cc3ccc(F)cc3)C(C)=O)C2)c([O-])c1 ZINC000034699278 569648495 /nfs/dbraw/zinc/64/84/95/569648495.db2.gz DZZTVTKMXITLTI-NAKRPHOHSA-N 0 3 476.592 5.113 50 10 JKCAHN COc1ccc(C[N@@H+]2C[C@@H](c3ccc(C)cc3)[C@@H](CN(Cc3ccc(F)cc3)C(C)=O)C2)c([O-])c1 ZINC000034699278 569648496 /nfs/dbraw/zinc/64/84/96/569648496.db2.gz DZZTVTKMXITLTI-NAKRPHOHSA-N 0 3 476.592 5.113 50 10 JKCAHN COc1ccc(C[N@H+]2C[C@@H](c3ccc(C)cc3)[C@@H](CN(C(=O)c3ccccc3)C(C)C)C2)c([O-])c1 ZINC000034699104 569648527 /nfs/dbraw/zinc/64/85/27/569648527.db2.gz MGGHMKGIPGUTCD-IAPPQJPRSA-N 0 3 472.629 5.476 50 10 JKCAHN COc1ccc(C[N@@H+]2C[C@@H](c3ccc(C)cc3)[C@@H](CN(C(=O)c3ccccc3)C(C)C)C2)c([O-])c1 ZINC000034699104 569648528 /nfs/dbraw/zinc/64/85/28/569648528.db2.gz MGGHMKGIPGUTCD-IAPPQJPRSA-N 0 3 472.629 5.476 50 10 JKCAHN CCC[C@@H](C)c1nc2c(cnn2-c2ccccc2)c(N2CCC[N@H+](Cc3ccccc3[O-])CC2)n1 ZINC000035926118 569729397 /nfs/dbraw/zinc/72/93/97/569729397.db2.gz AKJFHYYVKRAZNL-OAQYLSRUSA-N 0 3 470.621 5.137 50 10 JKCAHN CCC[C@@H](C)c1nc2c(cnn2-c2ccccc2)c(N2CCC[N@@H+](Cc3ccccc3[O-])CC2)n1 ZINC000035926118 569729398 /nfs/dbraw/zinc/72/93/98/569729398.db2.gz AKJFHYYVKRAZNL-OAQYLSRUSA-N 0 3 470.621 5.137 50 10 JKCAHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(N(CC)CC)cc4)[C@H]3C2=O)cc1 ZINC000102753184 569821139 /nfs/dbraw/zinc/82/11/39/569821139.db2.gz SDFGADUTZMUCIW-OZNIXHKMSA-N 0 3 499.611 5.373 50 10 JKCAHN CCCCCC[C@@]1(O)[C@H](C)[C@H](c2ccc(N(C)C)cc2)N[C@H](c2ccc(N(C)C)cc2)[C@H]1C ZINC000239415410 570051852 /nfs/dbraw/zinc/05/18/52/570051852.db2.gz UJSGOICYYICMBC-VBQXHZHXSA-N 0 3 451.699 6.178 50 10 JKCAHN CC(C)CN(C[C@H]1C[N@H+](Cc2ccccc2[O-])C[C@H]1c1ccccc1)C(=O)c1ccccc1F ZINC000245325612 570064262 /nfs/dbraw/zinc/06/42/62/570064262.db2.gz BICDHMAHUFEJJV-RSXGOPAZSA-N 0 3 460.593 5.545 50 10 JKCAHN CC(C)CN(C[C@H]1C[N@@H+](Cc2ccccc2[O-])C[C@H]1c1ccccc1)C(=O)c1ccccc1F ZINC000245325612 570064263 /nfs/dbraw/zinc/06/42/63/570064263.db2.gz BICDHMAHUFEJJV-RSXGOPAZSA-N 0 3 460.593 5.545 50 10 JKCAHN C[C@@H]1[C@H](c2ccc(N(C)C)cc2)N[C@H](c2ccc(N(C)C)cc2)[C@@H](C)[C@@]1(O)c1ccc(F)cc1 ZINC000252621741 570087457 /nfs/dbraw/zinc/08/74/57/570087457.db2.gz NFVBXKGGLVKYGY-VRFPHASRSA-N 0 3 461.625 5.503 50 10 JKCAHN COc1ccccc1C(=O)Nc1cccc(N2CCC(N3CCCC[C@H]3c3ccccn3)CC2)c1 ZINC000012726885 195097584 /nfs/dbraw/zinc/09/75/84/195097584.db2.gz ATKIUZPHGJYWON-MHZLTWQESA-N 0 3 470.617 5.539 50 10 JKCAHN CCN1CCN(CCCNC(=O)c2ccc(-n3c(-c4ccccc4)cc4c3CCCCC4)cc2)CC1 ZINC000020902541 195241626 /nfs/dbraw/zinc/24/16/26/195241626.db2.gz BCAFTILSCHAILW-UHFFFAOYSA-N 0 3 484.688 5.171 50 10 JKCAHN CCCCC(=O)OCCCN1CCN([C@H]2Cc3ccccc3Sc3ccc(OC)cc32)CC1 ZINC000022789147 519916337 /nfs/dbraw/zinc/91/63/37/519916337.db2.gz VVQMYCRUIRWEPR-DEOSSOPVSA-N 0 3 468.663 5.185 50 10 JKCAHN CCOc1cccc(C[NH+]2CCC([C@@H](Cc3ccccc3Cl)N(C)C(=O)c3ccco3)CC2)c1[O-] ZINC000014979712 521335437 /nfs/dbraw/zinc/33/54/37/521335437.db2.gz KDNXAJJNAUXEQX-XMMPIXPASA-N 0 3 497.035 5.633 50 10 JKCAHN CN(C)c1ccc(CN2CCC(c3nnc(SC[C@H]4CCCO4)n3Cc3ccccc3)CC2)cc1 ZINC000014995947 522177026 /nfs/dbraw/zinc/17/70/26/522177026.db2.gz RPKQOMLTTMUAEO-AREMUKBSSA-N 0 3 491.705 5.043 50 10 JKCAHN CN(C)c1ccc(CNC(=O)C2CCN(Cc3cc4ccccc4n3Cc3ccccc3)CC2)cc1 ZINC000008602094 522183950 /nfs/dbraw/zinc/18/39/50/522183950.db2.gz WAXJLWPTZCRLIX-UHFFFAOYSA-N 0 3 480.656 5.284 50 10 JKCAHN COc1ccc([O-])c(C[NH+]2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)c1 ZINC000014881218 524739623 /nfs/dbraw/zinc/73/96/23/524739623.db2.gz IFUKWZYBHCRQSI-DEOSSOPVSA-N 0 3 482.621 5.197 50 10 JKCAHN Cc1c(C(=O)NC2CCN(Cc3ccccc3)CC2)cc(-c2ccc(Cl)cc2)n1-c1cccc(C)c1 ZINC000016532278 525602772 /nfs/dbraw/zinc/60/27/72/525602772.db2.gz YSMNRITZQNQWPI-UHFFFAOYSA-N 0 3 498.070 6.809 50 10 JKCAHN COc1cccc(C[NH+]2CCC(c3nc(-c4ccncc4)ncc3-c3cccc(C)c3)CC2)c1[O-] ZINC000014886271 525935932 /nfs/dbraw/zinc/93/59/32/525935932.db2.gz CWQKHXMYFAMXAL-UHFFFAOYSA-N 0 3 466.585 5.608 50 10 JKCAHN CCc1ccc(C2=NC3(CC[NH+](C(C)C)CC3)N[C@@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000009542975 555334698 /nfs/dbraw/zinc/33/46/98/555334698.db2.gz KGFKASSXOOOKLS-HSZRJFAPSA-N 0 3 470.455 5.441 50 10 JKCAHN CC1CCN(c2cc(N3CCN(C4CCCCC4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)CC1 ZINC000009642045 555353671 /nfs/dbraw/zinc/35/36/71/555353671.db2.gz CQKMJTCNOVSLCE-UHFFFAOYSA-N 0 3 484.644 5.730 50 10 JKCAHN COc1cccc([O-])c1C[NH+]1CCC([C@@H](Cc2ccccc2F)N(C)C(=O)c2ccoc2C)CC1 ZINC000015008708 555852944 /nfs/dbraw/zinc/85/29/44/555852944.db2.gz SLVDAARJQJSIIL-RUZDIDTESA-N 0 3 480.580 5.037 50 10 JKCAHN CCOc1cccc(C[NH+]2CCC3(C[C@@H]3C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)c1[O-] ZINC000012004338 555883138 /nfs/dbraw/zinc/88/31/38/555883138.db2.gz APQSHRKVJMQDIV-MUUNZHRXSA-N 0 3 498.667 5.731 50 10 JKCAHN COc1cccc(-c2cc3c(n2-c2ccc(C(=O)NCCN4CCCC4)cc2)CCCCC3)c1 ZINC000015868765 556046668 /nfs/dbraw/zinc/04/66/68/556046668.db2.gz QQIAMJAAEXTHRG-UHFFFAOYSA-N 0 3 457.618 5.247 50 10 JKCAHN Cc1oc2ccc(O)c(CN3CCN(Cc4ccccc4)CC3)c2c1C(=O)Nc1ccc(C)cc1 ZINC000019794047 556373652 /nfs/dbraw/zinc/37/36/52/556373652.db2.gz FMQQKOHXSDWFNX-UHFFFAOYSA-N 0 3 469.585 5.325 50 10 JKCAHN CC(C)c1ccc2c(c1)[C@H](N1CCN(CCC3OCCO3)CC1)Cc1ccc(F)cc1S2 ZINC000019802408 556378742 /nfs/dbraw/zinc/37/87/42/556378742.db2.gz IQBYKZJJFMWOSQ-HSZRJFAPSA-N 0 3 456.627 5.078 50 10 JKCAHN COc1ccc(C2=NC3(CC[NH+](Cc4ccccc4)CC3)N[C@@H](c3cc(Cl)ccc3[O-])C2)cc1 ZINC000032955249 556569868 /nfs/dbraw/zinc/56/98/68/556569868.db2.gz GCAYSGGBTYQERQ-AREMUKBSSA-N 0 3 476.020 5.570 50 10 JKCAHN CN(C)c1ccc(CN2CCCN(c3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cn3)CC2)cc1 ZINC000034681630 569643330 /nfs/dbraw/zinc/64/33/30/569643330.db2.gz PBQFLDGGCQTUNE-UHFFFAOYSA-N 0 3 485.676 5.410 50 10 JKCAHN COc1ccc(C[N@@H+]2C[C@H](CN(C(=O)c3ccc(F)cc3)C(C)C)[C@@H](c3ccccc3C)C2)c([O-])c1 ZINC000034698773 569647949 /nfs/dbraw/zinc/64/79/49/569647949.db2.gz RBCQXDXZUXKJRS-YWEHKCAJSA-N 0 3 490.619 5.615 50 10 JKCAHN COc1ccc(C[N@H+]2C[C@H](CN(C(=O)c3ccc(F)cc3)C(C)C)[C@@H](c3ccccc3C)C2)c([O-])c1 ZINC000034698773 569647950 /nfs/dbraw/zinc/64/79/50/569647950.db2.gz RBCQXDXZUXKJRS-YWEHKCAJSA-N 0 3 490.619 5.615 50 10 JKCAHN Oc1ccccc1[C@H]1CC(c2ccc(Br)cc2)=NC2(CCN(Cc3ccccc3)CC2)N1 ZINC000065297879 569670610 /nfs/dbraw/zinc/67/06/10/569670610.db2.gz BHDIQWFLFAZWCV-RUZDIDTESA-N 0 3 490.445 5.671 50 10 biogenic JKCAHN CC(C)[NH+]1CCC2(CC1)N=C(c1ccc(Br)cc1)C[C@H](c1cc(Cl)ccc1[O-])N2 ZINC000065298000 569670701 /nfs/dbraw/zinc/67/07/01/569670701.db2.gz JPHXQEIDGIFACZ-OAQYLSRUSA-N 0 3 476.846 5.532 50 10 biogenic JKCAHN [O-]c1ccc(Cl)cc1[C@H]1CC(c2ccc(Cl)cc2)=NC2(CC[NH+](Cc3ccccc3)CC2)N1 ZINC000065297975 569670728 /nfs/dbraw/zinc/67/07/28/569670728.db2.gz LITHVWGOKQDLLS-RUZDIDTESA-N 0 3 480.439 6.215 50 10 biogenic JKCAHN CCC[C@H](C)c1nc2c(cnn2-c2ccccc2)c(N2CCC[N@H+](Cc3ccccc3[O-])CC2)n1 ZINC000035926119 569729368 /nfs/dbraw/zinc/72/93/68/569729368.db2.gz AKJFHYYVKRAZNL-NRFANRHFSA-N 0 3 470.621 5.137 50 10 JKCAHN CCC[C@H](C)c1nc2c(cnn2-c2ccccc2)c(N2CCC[N@@H+](Cc3ccccc3[O-])CC2)n1 ZINC000035926119 569729369 /nfs/dbraw/zinc/72/93/69/569729369.db2.gz AKJFHYYVKRAZNL-NRFANRHFSA-N 0 3 470.621 5.137 50 10 JKCAHN C[C@@H](N[C@@H]1CC(=O)N(c2ccc(N=Nc3ccccc3)cc2)C1=O)C12CC3CC(CC(C3)C1)C2 ZINC000100712922 569767512 /nfs/dbraw/zinc/76/75/12/569767512.db2.gz UEVZMHVXMGTKGP-MUYUVZJLSA-N 0 3 456.590 5.928 50 10 JKCAHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(N(CC)CC)cc4)[C@@H]3C2=O)cc1 ZINC000102753180 569821073 /nfs/dbraw/zinc/82/10/73/569821073.db2.gz SDFGADUTZMUCIW-HZFUHODCSA-N 0 3 499.611 5.373 50 10 JKCAHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(N(CC)CC)cc4)[C@H]3C2=O)cc1 ZINC000245312088 570063754 /nfs/dbraw/zinc/06/37/54/570063754.db2.gz SDFGADUTZMUCIW-JCYYIGJDSA-N 0 3 499.611 5.373 50 10 JKCAHN Cc1ccc(Cn2c(CN3CCC(C(=O)NCc4ccc(N(C)C)cc4)CC3)cc3ccccc32)cc1 ZINC000021116350 195278764 /nfs/dbraw/zinc/27/87/64/195278764.db2.gz FFQGLMBVVBJYND-UHFFFAOYSA-N 0 3 494.683 5.592 50 10 JKCAHN CCCCC(=O)OCCCN1CCN([C@@H]2Cc3ccccc3Sc3ccc(OC)cc32)CC1 ZINC000022789143 519916749 /nfs/dbraw/zinc/91/67/49/519916749.db2.gz VVQMYCRUIRWEPR-XMMPIXPASA-N 0 3 468.663 5.185 50 10 JKCAHN CCOc1ccc(C2=NC3(CC[NH+](C(C)C)CC3)N[C@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000065298116 520930843 /nfs/dbraw/zinc/93/08/43/520930843.db2.gz HESGGYXXCZLMEH-QHCPKHFHSA-N 0 3 486.454 5.278 50 10 biogenic JKCAHN CCOc1cccc(C[NH+]2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)c1[O-] ZINC000014882586 521336053 /nfs/dbraw/zinc/33/60/53/521336053.db2.gz ILXWLVLQNPZRSF-XMMPIXPASA-N 0 3 496.648 5.587 50 10 JKCAHN CCN1C(=O)N(Cc2cccc3ccccc32)C(=O)C12CCN(C/C=C/c1ccc(N(C)C)cc1)CC2 ZINC000014750468 521527049 /nfs/dbraw/zinc/52/70/49/521527049.db2.gz DSQPRBXHNXCVQO-CMDGGOBGSA-N 0 3 496.655 5.238 50 10 JKCAHN COc1ccc([O-])c(C[N@@H+]2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)c1 ZINC000014881810 524743498 /nfs/dbraw/zinc/74/34/98/524743498.db2.gz ODYRJXNQBAWDLB-QFIPXVFZSA-N 0 3 452.558 5.299 50 10 JKCAHN COc1ccc([O-])c(C[N@H+]2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)c1 ZINC000014881810 524743509 /nfs/dbraw/zinc/74/35/09/524743509.db2.gz ODYRJXNQBAWDLB-QFIPXVFZSA-N 0 3 452.558 5.299 50 10 JKCAHN Cc1c(C(=O)NC2CCN(Cc3ccccc3)CC2)cc(-c2ccccc2)n1-c1ccc2c(c1)OCO2 ZINC000016531796 525602677 /nfs/dbraw/zinc/60/26/77/525602677.db2.gz NBFNGYOWPBREPM-UHFFFAOYSA-N 0 3 493.607 5.576 50 10 JKCAHN COc1cccc(-c2cnc(-c3ccncc3)nc2C2CC[NH+](Cc3ccc(OC)cc3[O-])CC2)c1 ZINC000014991029 525716406 /nfs/dbraw/zinc/71/64/06/525716406.db2.gz SIXSLFUDSLVOIK-UHFFFAOYSA-N 0 3 482.584 5.308 50 10 JKCAHN COc1cccc([O-])c1C[NH+]1CCC([C@H](Cc2ccccc2F)N(C)C(=O)c2cccs2)CC1 ZINC000014962878 526212859 /nfs/dbraw/zinc/21/28/59/526212859.db2.gz WNGZFTMVVVAESA-QHCPKHFHSA-N 0 3 482.621 5.197 50 10 JKCAHN Clc1cc(Nc2c3ccccc3nc3ccccc32)ccc1Oc1ccc2ccccc2c1Cl ZINC000016675683 526929761 /nfs/dbraw/zinc/92/97/61/526929761.db2.gz AZRSGTFBMMJIRE-UHFFFAOYSA-N 0 3 481.382 9.384 50 10 JKCAHN CCc1ccc(C2=NC3(CC[NH+](C(C)C)CC3)N[C@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000009542972 555334634 /nfs/dbraw/zinc/33/46/34/555334634.db2.gz KGFKASSXOOOKLS-QHCPKHFHSA-N 0 3 470.455 5.441 50 10 JKCAHN C[C@@H]1C[C@H](C)CN(CCNc2cc(N3CCCCC3)c3noc4c3c2C(=O)c2ccccc2-4)C1 ZINC000009641321 555351688 /nfs/dbraw/zinc/35/16/88/555351688.db2.gz OHXBYGDQJUEMND-KDURUIRLSA-N 0 3 458.606 5.419 50 10 JKCAHN C[C@@H]1C[C@H](C)CN(CCNc2cc(N3CCCCCC3)c3noc4c3c2C(=O)c2ccccc2-4)C1 ZINC000009641513 555352106 /nfs/dbraw/zinc/35/21/06/555352106.db2.gz ICACSFAJLUEXLS-BGYRXZFFSA-N 0 3 472.633 5.809 50 10 JKCAHN O=C1c2ccccc2-c2onc3c2c1c(NC1CCCCC1)cc3N1CCN(C2CCCCC2)CC1 ZINC000009641682 555352333 /nfs/dbraw/zinc/35/23/33/555352333.db2.gz QZYHYLJCOJLHDP-UHFFFAOYSA-N 0 3 484.644 6.239 50 10 JKCAHN C[C@@H]1CCCN(c2cc(N3CCN(C4CCCCC4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)C1 ZINC000009642087 555354076 /nfs/dbraw/zinc/35/40/76/555354076.db2.gz VDFQJRSYSKAUDB-HXUWFJFHSA-N 0 3 484.644 5.730 50 10 JKCAHN COc1cccc(C[NH+]2CCC(C(=O)Nc3ccc(Oc4ccccc4F)cc3)CC2)c1[O-] ZINC000011878567 555848019 /nfs/dbraw/zinc/84/80/19/555848019.db2.gz KLXXCKWMLGFJJT-UHFFFAOYSA-N 0 3 450.510 5.183 50 10 JKCAHN COc1cccc([O-])c1C[NH+]1CCC([C@H](Cc2ccccc2F)N(C)C(=O)c2ccoc2C)CC1 ZINC000015008711 555852917 /nfs/dbraw/zinc/85/29/17/555852917.db2.gz SLVDAARJQJSIIL-VWLOTQADSA-N 0 3 480.580 5.037 50 10 JKCAHN [O-]c1ccccc1C[NH+]1CCC(c2nnc(SCC3CCCCC3)n2C[C@H]2CCCO2)CC1 ZINC000015067743 555868011 /nfs/dbraw/zinc/86/80/11/555868011.db2.gz MDUBLLHHTBIMAZ-HSZRJFAPSA-N 0 3 470.683 5.215 50 10 JKCAHN CCN1CCC[C@@H]1CNC(=O)CCc1ccc(-c2ccc(Cl)cc2)n1-c1ccc(OC)cc1 ZINC000023428050 556054712 /nfs/dbraw/zinc/05/47/12/556054712.db2.gz OTWJCEILHGYTEI-XMMPIXPASA-N 0 3 466.025 5.339 50 10 JKCAHN CCN(C)CCN(CC)C(=O)CCc1ccc(-c2ccc(OC)cc2)n1-c1ccc(SC)cc1 ZINC000023438294 556059152 /nfs/dbraw/zinc/05/91/52/556059152.db2.gz CQTMSCXSWJBWEP-UHFFFAOYSA-N 0 3 479.690 5.608 50 10 JKCAHN [O-]c1ccc2cc(Br)ccc2c1C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000025394794 556213037 /nfs/dbraw/zinc/21/30/37/556213037.db2.gz WZWKXPAYHKZIKZ-UHFFFAOYSA-N 0 3 465.313 5.649 50 10 JKCAHN CC(C)c1ccc2c(c1)[C@H](N1CCN(CCc3ccc(F)cc3)CC1)Cc1ccc(F)cc1S2 ZINC000019370884 556347028 /nfs/dbraw/zinc/34/70/28/556347028.db2.gz YBYSHTNOYRLRBN-HHHXNRCGSA-N 0 3 478.652 6.697 50 10 JKCAHN Cc1ccc(N(C(=O)c2cccc(Cl)c2)C2CCN(Cc3ccc(N(C)C)cc3)CC2)cc1 ZINC000034682974 569644163 /nfs/dbraw/zinc/64/41/63/569644163.db2.gz RVWOBMBHIYKUTL-UHFFFAOYSA-N 0 3 462.037 6.026 50 10 JKCAHN COc1cccc(CN2CCC(N(C(=O)c3cccc(Cl)c3)c3ccc(C)cc3)CC2)c1O ZINC000034683340 569644292 /nfs/dbraw/zinc/64/42/92/569644292.db2.gz BAJQFEVBINCTEC-UHFFFAOYSA-N 0 3 464.993 5.674 50 10 JKCAHN COc1cccc(N(C(=O)c2ccc(F)cc2)C2CCN(Cc3ccc(N(C)C)cc3)CC2)c1 ZINC000034683109 569644313 /nfs/dbraw/zinc/64/43/13/569644313.db2.gz APNTWGAWNNIHJT-UHFFFAOYSA-N 0 3 461.581 5.212 50 10 JKCAHN COc1ccc(C[NH+]2CCC(N(C(=O)c3cccc(Cl)c3)c3ccc(F)cc3)CC2)c([O-])c1 ZINC000034683596 569644407 /nfs/dbraw/zinc/64/44/07/569644407.db2.gz ITWYOCDMOOVGBY-UHFFFAOYSA-N 0 3 468.956 5.505 50 10 JKCAHN COc1ccc(C[N@H+]2C[C@@H](c3ccccc3C)[C@@H](CN(C(=O)c3ccc(F)cc3)C(C)C)C2)c([O-])c1 ZINC000034698772 569647962 /nfs/dbraw/zinc/64/79/62/569647962.db2.gz RBCQXDXZUXKJRS-UFHPHHKVSA-N 0 3 490.619 5.615 50 10 JKCAHN COc1ccc(C[N@@H+]2C[C@@H](c3ccccc3C)[C@@H](CN(C(=O)c3ccc(F)cc3)C(C)C)C2)c([O-])c1 ZINC000034698772 569647963 /nfs/dbraw/zinc/64/79/63/569647963.db2.gz RBCQXDXZUXKJRS-UFHPHHKVSA-N 0 3 490.619 5.615 50 10 JKCAHN [O-]c1ccccc1C[N@@H+]1CCCN(c2nc3cc(Cl)ccc3c3nnc(C4CCCCC4)n32)CC1 ZINC000034707931 569650033 /nfs/dbraw/zinc/65/00/33/569650033.db2.gz WJBZBOYOFWZZOK-UHFFFAOYSA-N 0 3 491.039 5.397 50 10 JKCAHN [O-]c1ccccc1C[N@H+]1CCCN(c2nc3cc(Cl)ccc3c3nnc(C4CCCCC4)n32)CC1 ZINC000034707931 569650034 /nfs/dbraw/zinc/65/00/34/569650034.db2.gz WJBZBOYOFWZZOK-UHFFFAOYSA-N 0 3 491.039 5.397 50 10 JKCAHN CCOc1ccc(C2=NC3(CC[NH+](Cc4ccccc4)CC3)N[C@@H](c3cc(Cl)ccc3[O-])C2)cc1 ZINC000065298008 569670759 /nfs/dbraw/zinc/67/07/59/569670759.db2.gz QUFDXXSDSJYAMJ-HHHXNRCGSA-N 0 3 490.047 5.960 50 10 biogenic JKCAHN Cc1ccc(C2=NC3(CC[NH+](Cc4ccccc4)CC3)N[C@H](c3cc(Cl)ccc3[O-])C2)cc1C ZINC000065298070 569670769 /nfs/dbraw/zinc/67/07/69/569670769.db2.gz IEOGZNCJDSWHDP-MHZLTWQESA-N 0 3 474.048 6.178 50 10 biogenic JKCAHN CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)cc1 ZINC000101025825 569779961 /nfs/dbraw/zinc/77/99/61/569779961.db2.gz KRJYEFZBUAXKED-ZRBLBEILSA-N 0 3 482.367 5.111 50 10 JKCAHN CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)cc1 ZINC000102722387 569817315 /nfs/dbraw/zinc/81/73/15/569817315.db2.gz KRJYEFZBUAXKED-DNVJHFABSA-N 0 3 482.367 5.111 50 10 JKCAHN COc1ccc(C[N@@H+]2C[C@@H](CN(C(=O)c3ccccc3)C(C)C)[C@H](c3ccc(C)cc3)C2)c([O-])c1 ZINC000105042541 569851929 /nfs/dbraw/zinc/85/19/29/569851929.db2.gz MGGHMKGIPGUTCD-XCZPVHLTSA-N 0 3 472.629 5.476 50 10 JKCAHN COc1ccc(C[N@H+]2C[C@@H](CN(C(=O)c3ccccc3)C(C)C)[C@H](c3ccc(C)cc3)C2)c([O-])c1 ZINC000105042541 569851931 /nfs/dbraw/zinc/85/19/31/569851931.db2.gz MGGHMKGIPGUTCD-XCZPVHLTSA-N 0 3 472.629 5.476 50 10 JKCAHN O=C(c1ccccc1)N(C[C@@H]1C[N@@H+](Cc2ccccc2[O-])C[C@@H]1c1ccccc1)C1CCCCC1 ZINC000169679830 569869937 /nfs/dbraw/zinc/86/99/37/569869937.db2.gz GPVFGARUZLYJPS-LMSSTIIKSA-N 0 3 468.641 6.083 50 10 JKCAHN O=C(c1ccccc1)N(C[C@@H]1C[N@H+](Cc2ccccc2[O-])C[C@@H]1c1ccccc1)C1CCCCC1 ZINC000169679830 569869938 /nfs/dbraw/zinc/86/99/38/569869938.db2.gz GPVFGARUZLYJPS-LMSSTIIKSA-N 0 3 468.641 6.083 50 10 JKCAHN CCN(CC)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000226814571 570038638 /nfs/dbraw/zinc/03/86/38/570038638.db2.gz KDWPXBAHHVCUNV-ISJGIBHGSA-N 0 3 475.976 5.237 50 10 JKCAHN CCN(CC)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000226814571 570038639 /nfs/dbraw/zinc/03/86/39/570038639.db2.gz KDWPXBAHHVCUNV-ISJGIBHGSA-N 0 3 475.976 5.237 50 10 JKCAHN Cc1ccccc1[C@H]1C[N@H+](Cc2ccccc2[O-])C[C@H]1CN(C(=O)c1ccccc1)C1CCCCC1 ZINC000248106224 570074191 /nfs/dbraw/zinc/07/41/91/570074191.db2.gz QVFPWRVXWCGSRK-FIBWVYCGSA-N 0 3 482.668 6.391 50 10 JKCAHN Cc1ccccc1[C@H]1C[N@@H+](Cc2ccccc2[O-])C[C@H]1CN(C(=O)c1ccccc1)C1CCCCC1 ZINC000248106224 570074192 /nfs/dbraw/zinc/07/41/92/570074192.db2.gz QVFPWRVXWCGSRK-FIBWVYCGSA-N 0 3 482.668 6.391 50 10 JKCAHN CC(C)=CCN(c1ccc(OCc2ccccc2)cc1)C1CCN(Cc2ccc(N(C)C)cc2)CC1 ZINC000003941722 194366952 /nfs/dbraw/zinc/36/69/52/194366952.db2.gz BXNIXMRTJGTCFP-UHFFFAOYSA-N 0 3 483.700 6.769 50 10 JKCAHN CCOc1cccc(C[NH+]2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)c1[O-] ZINC000014882587 521338388 /nfs/dbraw/zinc/33/83/88/521338388.db2.gz ILXWLVLQNPZRSF-DEOSSOPVSA-N 0 3 496.648 5.587 50 10 JKCAHN COc1ccccc1C(=O)Nc1cccc(N2CCC(N[C@@H](C)c3csc(C)n3)CC2)c1 ZINC000012244348 524358197 /nfs/dbraw/zinc/35/81/97/524358197.db2.gz KPEIJGXEAMXAGB-KRWDZBQOSA-N 0 3 450.608 5.032 50 10 JKCAHN COc1ccc([O-])c(C[NH+]2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3ccsc3)CC2)c1 ZINC000014994978 524735967 /nfs/dbraw/zinc/73/59/67/524735967.db2.gz RRFNPZLFKFJLRK-VWLOTQADSA-N 0 3 482.621 5.197 50 10 JKCAHN COc1ccc([O-])c(C[N@@H+]2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)c1 ZINC000014881809 524738783 /nfs/dbraw/zinc/73/87/83/524738783.db2.gz ODYRJXNQBAWDLB-JOCHJYFZSA-N 0 3 452.558 5.299 50 10 JKCAHN COc1ccc([O-])c(C[N@H+]2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)c1 ZINC000014881809 524738793 /nfs/dbraw/zinc/73/87/93/524738793.db2.gz ODYRJXNQBAWDLB-JOCHJYFZSA-N 0 3 452.558 5.299 50 10 JKCAHN O=C(NCCN1CCCCC1)c1ccc(-n2c(-c3ccc(F)cc3)cc3c2CCCCC3)cc1 ZINC000033114832 526307720 /nfs/dbraw/zinc/30/77/20/526307720.db2.gz HJBXXUJCYMZSKY-UHFFFAOYSA-N 0 3 459.609 5.768 50 10 JKCAHN O=[N+]([O-])c1ccc(N2CC[NH+](Cc3c([O-])ccc4ccccc43)CC2)cc1NCc1ccccc1 ZINC000016425651 527362718 /nfs/dbraw/zinc/36/27/18/527362718.db2.gz VWCDCPWUANSYCI-UHFFFAOYSA-N 0 3 468.557 5.388 50 10 JKCAHN CN(C)c1ccc(/C=C2\c3ccccc3-c3ccc(C(=O)CCCCN4CCCCC4)cc32)cc1 ZINC000002605533 554240401 /nfs/dbraw/zinc/24/04/01/554240401.db2.gz LILHZFQXNOQCGX-JBASAIQMSA-N 0 3 464.653 7.161 50 10 JKCAHN CC1CCN(CCNc2cc(N3C[C@H](C)C[C@@H](C)C3)c3noc4c3c2C(=O)c2ccccc2-4)CC1 ZINC000009641426 555352137 /nfs/dbraw/zinc/35/21/37/555352137.db2.gz VAWWESHTICSKRL-WOJBJXKFSA-N 0 3 472.633 5.665 50 10 JKCAHN O=C1c2ccccc2-c2onc3c2c1c(N1CCCCC1)cc3N1CCN(C2CCCCC2)CC1 ZINC000009641571 555352397 /nfs/dbraw/zinc/35/23/97/555352397.db2.gz FVOFEUJAEWEIDP-UHFFFAOYSA-N 0 3 470.617 5.484 50 10 JKCAHN O=C1c2ccccc2-c2onc3c2c1c(NCc1ccccc1)cc3N1CCN(C2CCCCC2)CC1 ZINC000009641908 555352995 /nfs/dbraw/zinc/35/29/95/555352995.db2.gz OKQFPPKICIYFIK-UHFFFAOYSA-N 0 3 492.623 6.106 50 10 JKCAHN COc1cccc(C[NH+]2CCC([C@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)c1[O-] ZINC000020270914 555748969 /nfs/dbraw/zinc/74/89/69/555748969.db2.gz QXCGNCXEEWRSFV-QHCPKHFHSA-N 0 3 482.621 5.197 50 10 JKCAHN CCN1CCC[C@H]1CNC(=O)CCc1ccc(-c2ccc(OC)cc2)n1-c1ccc(SC)cc1 ZINC000023437358 556058645 /nfs/dbraw/zinc/05/86/45/556058645.db2.gz GQBRBPRCHDEGDG-DEOSSOPVSA-N 0 3 477.674 5.408 50 10 JKCAHN CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)cc1 ZINC000018114139 556289180 /nfs/dbraw/zinc/28/91/80/556289180.db2.gz KRJYEFZBUAXKED-ZLNRFVROSA-N 0 3 482.367 5.111 50 10 JKCAHN CC(C)c1ccc2c(c1)[C@@H](N1CCN(CCc3ccc(F)cc3)CC1)Cc1ccc(F)cc1S2 ZINC000019370881 556347156 /nfs/dbraw/zinc/34/71/56/556347156.db2.gz YBYSHTNOYRLRBN-MHZLTWQESA-N 0 3 478.652 6.697 50 10 JKCAHN Oc1ccc(CCN(Cc2ccccc2C(F)(F)F)Cc2ccccc2C(F)(F)F)cc1O ZINC000013134562 556363528 /nfs/dbraw/zinc/36/35/28/556363528.db2.gz HLGAKZDURYTZHH-UHFFFAOYSA-N 0 3 469.425 6.380 50 10 JKCAHN COc1ccc(NC(=O)c2c(C)oc3ccc(O)c(CN4CCN(Cc5ccccc5)CC4)c32)cc1 ZINC000019794037 556373376 /nfs/dbraw/zinc/37/33/76/556373376.db2.gz OVZVZXPLDGDUBO-UHFFFAOYSA-N 0 3 485.584 5.026 50 10 JKCAHN Cc1oc2ccc(O)c(CN3CCN(Cc4ccccc4)CC3)c2c1C(=O)Nc1ccccc1 ZINC000019794038 556373441 /nfs/dbraw/zinc/37/34/41/556373441.db2.gz VCOOZDMTSOKTPS-UHFFFAOYSA-N 0 3 455.558 5.017 50 10 JKCAHN COc1ccc(C2=NC3(CC[NH+](Cc4ccccc4)CC3)N[C@H](c3cc(Cl)ccc3[O-])C2)cc1 ZINC000032955251 556569891 /nfs/dbraw/zinc/56/98/91/556569891.db2.gz GCAYSGGBTYQERQ-SANMLTNESA-N 0 3 476.020 5.570 50 10 JKCAHN COc1ccc(C(=O)N(c2ccc(F)cc2)C2CCN(Cc3ccc(N(C)C)cc3)CC2)cc1 ZINC000034682590 569643979 /nfs/dbraw/zinc/64/39/79/569643979.db2.gz OGOFWLMASJNAFH-UHFFFAOYSA-N 0 3 461.581 5.212 50 10 JKCAHN CCc1ccc(N(C(=O)c2ccc(F)cc2)C2CCN(Cc3ccc(N(C)C)cc3)CC2)cc1 ZINC000034683055 569644177 /nfs/dbraw/zinc/64/41/77/569644177.db2.gz DWXJODOIPKKCRY-UHFFFAOYSA-N 0 3 459.609 5.766 50 10 JKCAHN COc1cccc(CN2CCC(N(C(=O)c3ccccc3OC)c3cccc(C)c3)CC2)c1O ZINC000034683384 569644279 /nfs/dbraw/zinc/64/42/79/569644279.db2.gz FOVXDFWISBUFRZ-UHFFFAOYSA-N 0 3 460.574 5.029 50 10 JKCAHN COc1cccc(N(C(=O)c2cccc(Cl)c2)C2CC[NH+](Cc3ccccc3[O-])CC2)c1 ZINC000034683619 569644486 /nfs/dbraw/zinc/64/44/86/569644486.db2.gz MNRNKAIEFHPXAI-UHFFFAOYSA-N 0 3 450.966 5.366 50 10 JKCAHN O=S(=O)(c1ccc(Cl)cc1)N(c1ccc(F)cc1)C1CCN(Cc2ccccc2O)CC1 ZINC000034683905 569644800 /nfs/dbraw/zinc/64/48/00/569644800.db2.gz BYZXLFBEVGIYPB-UHFFFAOYSA-N 0 3 474.985 5.045 50 10 JKCAHN COc1ccc(C[N@@H+]2C[C@H](CN(Cc3ccc(F)cc3)C(C)=O)[C@@H](c3ccc(C)cc3)C2)c([O-])c1 ZINC000034699279 569648523 /nfs/dbraw/zinc/64/85/23/569648523.db2.gz DZZTVTKMXITLTI-LEAFIULHSA-N 0 3 476.592 5.113 50 10 JKCAHN COc1ccc(C[N@H+]2C[C@H](CN(Cc3ccc(F)cc3)C(C)=O)[C@@H](c3ccc(C)cc3)C2)c([O-])c1 ZINC000034699279 569648524 /nfs/dbraw/zinc/64/85/24/569648524.db2.gz DZZTVTKMXITLTI-LEAFIULHSA-N 0 3 476.592 5.113 50 10 JKCAHN Cc1ccc(C2=NC3(CC[NH+](Cc4ccccc4)CC3)N[C@@H](c3cc(Cl)ccc3[O-])C2)cc1 ZINC000065297945 569670687 /nfs/dbraw/zinc/67/06/87/569670687.db2.gz MEAKFKBZOWYORL-AREMUKBSSA-N 0 3 460.021 5.870 50 10 biogenic JKCAHN CC(C)[NH+]1CCC2(CC1)N=C(c1ccc(Br)cc1)C[C@@H](c1cc(Cl)ccc1[O-])N2 ZINC000065297998 569670694 /nfs/dbraw/zinc/67/06/94/569670694.db2.gz JPHXQEIDGIFACZ-NRFANRHFSA-N 0 3 476.846 5.532 50 10 biogenic JKCAHN COc1cccc(C2=NC3(CC[NH+](Cc4ccccc4)CC3)N[C@H](c3cc(Cl)ccc3[O-])C2)c1 ZINC000065298026 569670708 /nfs/dbraw/zinc/67/07/08/569670708.db2.gz QJEBXWBBIFEITI-SANMLTNESA-N 0 3 476.020 5.570 50 10 biogenic JKCAHN [O-]c1ccc(Cl)cc1[C@@H]1CC(c2ccc(Cl)cc2)=NC2(CC[NH+](Cc3ccccc3)CC2)N1 ZINC000065297973 569670788 /nfs/dbraw/zinc/67/07/88/569670788.db2.gz LITHVWGOKQDLLS-VWLOTQADSA-N 0 3 480.439 6.215 50 10 biogenic JKCAHN COc1cccc(-c2cc(C(=O)NC3CCN(Cc4ccccc4)CC3)c(C)n2-c2ccc(F)cc2)c1 ZINC000035829157 569712699 /nfs/dbraw/zinc/71/26/99/569712699.db2.gz YDRUDNJEUUYJTM-UHFFFAOYSA-N 0 3 497.614 5.995 50 10 JKCAHN CCn1cc(Br)c(C(=O)[N-]c2cc(Br)ccc2[N+](=O)NC(C)(C)C)n1 ZINC000100202833 569755243 /nfs/dbraw/zinc/75/52/43/569755243.db2.gz JZWLPWOOYRTCTH-XTQSDGFTSA-N 0 3 473.169 5.073 50 10 JKCAHN CCN(CC)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000102755019 569821402 /nfs/dbraw/zinc/82/14/02/569821402.db2.gz KDWPXBAHHVCUNV-UBFVSLLYSA-N 0 3 475.976 5.237 50 10 JKCAHN COc1ccc(C[N@@H+]2C[C@@H](CN(C(=O)c3ccc(F)cc3)C(C)C)[C@H](c3ccccc3C)C2)c([O-])c1 ZINC000105042443 569851823 /nfs/dbraw/zinc/85/18/23/569851823.db2.gz RBCQXDXZUXKJRS-RBJSKKJNSA-N 0 3 490.619 5.615 50 10 JKCAHN COc1ccc(C[N@H+]2C[C@@H](CN(C(=O)c3ccc(F)cc3)C(C)C)[C@H](c3ccccc3C)C2)c([O-])c1 ZINC000105042443 569851824 /nfs/dbraw/zinc/85/18/24/569851824.db2.gz RBCQXDXZUXKJRS-RBJSKKJNSA-N 0 3 490.619 5.615 50 10 JKCAHN COc1ccc(C[N@@H+]2C[C@@H](CN(Cc3ccc(F)cc3)C(C)=O)[C@H](c3ccc(C)cc3)C2)c([O-])c1 ZINC000105042725 569851882 /nfs/dbraw/zinc/85/18/82/569851882.db2.gz DZZTVTKMXITLTI-LSYYVWMOSA-N 0 3 476.592 5.113 50 10 JKCAHN COc1ccc(C[N@H+]2C[C@@H](CN(Cc3ccc(F)cc3)C(C)=O)[C@H](c3ccc(C)cc3)C2)c([O-])c1 ZINC000105042725 569851883 /nfs/dbraw/zinc/85/18/83/569851883.db2.gz DZZTVTKMXITLTI-LSYYVWMOSA-N 0 3 476.592 5.113 50 10 JKCAHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(N(CC)CC)cc4)[C@@H]3C2=O)cc1 ZINC000230022622 570043618 /nfs/dbraw/zinc/04/36/18/570043618.db2.gz SDFGADUTZMUCIW-UPRLRBBYSA-N 0 3 499.611 5.373 50 10 JKCAHN CCCCCCC1(O)[C@H](C)[C@H](c2ccc(N(C)C)cc2)N[C@@H](c2ccc(N(C)C)cc2)[C@H]1C ZINC000239415409 570051819 /nfs/dbraw/zinc/05/18/19/570051819.db2.gz UJSGOICYYICMBC-TUJIQRHUSA-N 0 3 451.699 6.178 50 10 JKCAHN CCCCCC[C@@]1(O)[C@H](C)[C@H](c2ccc(N(C)C)cc2)N[C@H](c2ccc(N(C)C)cc2)[C@@H]1C ZINC000239415408 570051874 /nfs/dbraw/zinc/05/18/74/570051874.db2.gz UJSGOICYYICMBC-RTGMCIFYSA-N 0 3 451.699 6.178 50 10 JKCAHN Cc1ccccc1[C@@H]1C[N@H+](Cc2ccccc2[O-])C[C@H]1CN(C(=O)c1ccccc1)C1CCCCC1 ZINC000248106216 570074127 /nfs/dbraw/zinc/07/41/27/570074127.db2.gz QVFPWRVXWCGSRK-BHBYDHKZSA-N 0 3 482.668 6.391 50 10 JKCAHN Cc1ccccc1[C@@H]1C[N@@H+](Cc2ccccc2[O-])C[C@H]1CN(C(=O)c1ccccc1)C1CCCCC1 ZINC000248106216 570074129 /nfs/dbraw/zinc/07/41/29/570074129.db2.gz QVFPWRVXWCGSRK-BHBYDHKZSA-N 0 3 482.668 6.391 50 10 JKCAHN COc1cc(C[N@H+](C)Cc2c([O-])ccc3cc(Br)ccc32)ccc1OC(F)F ZINC000003420784 194318643 /nfs/dbraw/zinc/31/86/43/194318643.db2.gz SZEBNYGNQPQRDB-UHFFFAOYSA-N 0 3 452.295 5.550 50 10 JKCAHN COc1cc(C[N@@H+](C)Cc2c([O-])ccc3cc(Br)ccc32)ccc1OC(F)F ZINC000003420784 194318646 /nfs/dbraw/zinc/31/86/46/194318646.db2.gz SZEBNYGNQPQRDB-UHFFFAOYSA-N 0 3 452.295 5.550 50 10 JKCAHN C[C@H]1C[C@H](C)CN(CCNc2cc(N3CCCCC3)c3noc4c3c2C(=O)c2ccccc2-4)C1 ZINC000009641326 194845720 /nfs/dbraw/zinc/84/57/20/194845720.db2.gz OHXBYGDQJUEMND-OALUTQOASA-N 0 3 458.606 5.419 50 10 JKCAHN CCN1CCN([C@H](c2ccc(N(C)C)cc2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1 ZINC000021486905 195302883 /nfs/dbraw/zinc/30/28/83/195302883.db2.gz PYNLPDWSPAICBQ-AREMUKBSSA-N 0 3 451.699 5.780 50 10 JKCAHN CN(CCCNC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCCC3)cc1)Cc1ccccc1 ZINC000033031566 522765079 /nfs/dbraw/zinc/76/50/79/522765079.db2.gz SVGJWQKRJJNEHS-UHFFFAOYSA-N 0 3 491.679 6.665 50 10 JKCAHN COc1ccc([O-])c(C[NH+]2CCC(C(=O)Nc3ccc(Oc4ccccc4F)cc3)CC2)c1 ZINC000012476037 524737703 /nfs/dbraw/zinc/73/77/03/524737703.db2.gz JRDBTQKVEVDKGO-UHFFFAOYSA-N 0 3 450.510 5.183 50 10 JKCAHN COc1ccc([O-])c(C[NH+]2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3ccsc3)CC2)c1 ZINC000014994976 524738467 /nfs/dbraw/zinc/73/84/67/524738467.db2.gz RRFNPZLFKFJLRK-RUZDIDTESA-N 0 3 482.621 5.197 50 10 JKCAHN COc1ccc([O-])c(C[NH+]2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3cccs3)CC2)c1 ZINC000014881217 524739310 /nfs/dbraw/zinc/73/93/10/524739310.db2.gz IFUKWZYBHCRQSI-XMMPIXPASA-N 0 3 482.621 5.197 50 10 JKCAHN COc1cccc(-c2cc3c(n2-c2ccc(C(=O)NCCN4CCCC[C@@H]4C)cc2)CCCCC3)c1 ZINC000033114818 525711220 /nfs/dbraw/zinc/71/12/20/525711220.db2.gz PBKZAUSGMMGCAH-QHCPKHFHSA-N 0 3 485.672 6.026 50 10 JKCAHN COc1cccc(N(C(=O)c2cccc(Cl)c2)C2CCN(Cc3ccc(N(C)C)cc3)CC2)c1 ZINC000034682699 526127300 /nfs/dbraw/zinc/12/73/00/526127300.db2.gz URYBBEMBPYQXMW-UHFFFAOYSA-N 0 3 478.036 5.726 50 10 JKCAHN [O-]c1ccc(Br)cc1CN1CCC([N@H+](CCc2ccccc2)Cc2ccccc2)CC1 ZINC000002734972 554318786 /nfs/dbraw/zinc/31/87/86/554318786.db2.gz ADGRPEVZUMBXNK-UHFFFAOYSA-N 0 3 479.462 5.864 50 10 JKCAHN [O-]c1ccc(Br)cc1CN1CCC([N@@H+](CCc2ccccc2)Cc2ccccc2)CC1 ZINC000002734972 554318790 /nfs/dbraw/zinc/31/87/90/554318790.db2.gz ADGRPEVZUMBXNK-UHFFFAOYSA-N 0 3 479.462 5.864 50 10 JKCAHN Cc1sc(NC(=O)c2ccco2)c([C@H](c2ccc(N3CCOCC3)cc2)N2CCCCC2)c1C ZINC000009480675 555260573 /nfs/dbraw/zinc/26/05/73/555260573.db2.gz FAYASAQGIMBVTM-VWLOTQADSA-N 0 3 479.646 5.622 50 10 JKCAHN CCCCCN1CCN(c2ccc(/N=N/c3cnc(-c4ccc(OCCCC)cc4)nc3)cc2)CC1 ZINC000009554231 555350714 /nfs/dbraw/zinc/35/07/14/555350714.db2.gz CXTNLWREEBOVJR-ULIFNZDWSA-N 0 3 486.664 7.050 50 10 JKCAHN C[C@@H]1C[C@H](C)CN(CCNc2cc(N3C[C@H](C)C[C@H](C)C3)c3noc4c3c2C(=O)c2ccccc2-4)C1 ZINC000009641448 555352084 /nfs/dbraw/zinc/35/20/84/555352084.db2.gz XCNFDXWXYANXTE-FXELSEDVSA-N 0 3 486.660 5.911 50 10 JKCAHN C[C@@H]1C[C@H](C)CN(c2cc(NCCN3CCCCCC3)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000009641391 555352118 /nfs/dbraw/zinc/35/21/18/555352118.db2.gz QCUXZKAPDFXETN-BGYRXZFFSA-N 0 3 472.633 5.809 50 10 JKCAHN COc1cccc(C[NH+]2CCC([C@@H](Cc3ccccc3F)N(C)C(=O)c3ccsc3)CC2)c1[O-] ZINC000015000252 555844700 /nfs/dbraw/zinc/84/47/00/555844700.db2.gz BFRCOEORJMPPLS-XMMPIXPASA-N 0 3 482.621 5.197 50 10 JKCAHN COc1ccc(C[NH+]2CCC3(C[C@H]3C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)c([O-])c1 ZINC000012034907 555888571 /nfs/dbraw/zinc/88/85/71/555888571.db2.gz WGCWLJDADSQUQK-NDEPHWFRSA-N 0 3 484.640 5.341 50 10 JKCAHN COc1ccc(N2CCN(CCc3c[nH]c4ccc(NC(=O)c5cc(F)cc(F)c5)cc34)CC2)cc1 ZINC000023458722 556070788 /nfs/dbraw/zinc/07/07/88/556070788.db2.gz KYGGFFONOAYIOI-UHFFFAOYSA-N 0 3 490.554 5.072 50 10 JKCAHN CC(C)c1cc(CN2CCN(c3ccccc3)CC2)c([O-])c(C[NH+]2CCN(c3ccccc3)CC2)c1 ZINC000027468839 556279059 /nfs/dbraw/zinc/27/90/59/556279059.db2.gz RRMJFDFUDJNFEX-UHFFFAOYSA-N 0 3 484.688 5.160 50 10 JKCAHN Cc1oc2ccc(O)c(CN3CCN(Cc4ccccc4)CC3)c2c1C(=O)Nc1ccccc1C ZINC000019794043 556373585 /nfs/dbraw/zinc/37/35/85/556373585.db2.gz VNKLUBCUZMTRFX-UHFFFAOYSA-N 0 3 469.585 5.325 50 10 JKCAHN Cc1ccccc1[C@H]1C[N@H+](Cc2ccccc2[O-])C[C@@H]1CN(C(=O)c1ccccc1)C1CCCCC1 ZINC000034698889 569647979 /nfs/dbraw/zinc/64/79/79/569647979.db2.gz QVFPWRVXWCGSRK-OFSOJUDTSA-N 0 3 482.668 6.391 50 10 JKCAHN Cc1ccccc1[C@H]1C[N@@H+](Cc2ccccc2[O-])C[C@@H]1CN(C(=O)c1ccccc1)C1CCCCC1 ZINC000034698889 569647980 /nfs/dbraw/zinc/64/79/80/569647980.db2.gz QVFPWRVXWCGSRK-OFSOJUDTSA-N 0 3 482.668 6.391 50 10 JKCAHN CC(C)CN(C[C@@H]1C[N@H+](Cc2ccccc2[O-])C[C@@H]1c1ccccc1)C(=O)c1ccccc1F ZINC000034699000 569648173 /nfs/dbraw/zinc/64/81/73/569648173.db2.gz BICDHMAHUFEJJV-AZGAKELHSA-N 0 3 460.593 5.545 50 10 JKCAHN CC(C)CN(C[C@@H]1C[N@@H+](Cc2ccccc2[O-])C[C@@H]1c1ccccc1)C(=O)c1ccccc1F ZINC000034699000 569648174 /nfs/dbraw/zinc/64/81/74/569648174.db2.gz BICDHMAHUFEJJV-AZGAKELHSA-N 0 3 460.593 5.545 50 10 JKCAHN O=C(c1ccccc1)N(C[C@H]1C[N@@H+](Cc2ccccc2[O-])C[C@@H]1c1ccccc1)C1CCCCC1 ZINC000034699021 569648177 /nfs/dbraw/zinc/64/81/77/569648177.db2.gz GPVFGARUZLYJPS-XRKRLSELSA-N 0 3 468.641 6.083 50 10 JKCAHN O=C(c1ccccc1)N(C[C@H]1C[N@H+](Cc2ccccc2[O-])C[C@@H]1c1ccccc1)C1CCCCC1 ZINC000034699021 569648178 /nfs/dbraw/zinc/64/81/78/569648178.db2.gz GPVFGARUZLYJPS-XRKRLSELSA-N 0 3 468.641 6.083 50 10 JKCAHN Cc1ccc(C2=NC3(CC[NH+](Cc4ccccc4)CC3)N[C@@H](c3cc(Cl)ccc3[O-])C2)c(C)c1 ZINC000065298051 569670649 /nfs/dbraw/zinc/67/06/49/569670649.db2.gz CNAGFGFCTVNPBO-HHHXNRCGSA-N 0 3 474.048 6.178 50 10 biogenic JKCAHN Cc1ccc(C2=NC3(CC[NH+](Cc4ccccc4)CC3)N[C@H](c3cc(Cl)ccc3[O-])C2)c(C)c1 ZINC000065298050 569670652 /nfs/dbraw/zinc/67/06/52/569670652.db2.gz CNAGFGFCTVNPBO-MHZLTWQESA-N 0 3 474.048 6.178 50 10 biogenic JKCAHN CCOc1ccc(C2=NC3(CC[NH+](C(C)C)CC3)N[C@@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000065298118 569670673 /nfs/dbraw/zinc/67/06/73/569670673.db2.gz HESGGYXXCZLMEH-HSZRJFAPSA-N 0 3 486.454 5.278 50 10 biogenic JKCAHN COc1ccc(C[N@@H+]2C[C@@H](CN(Cc3ccc(F)cc3)C(C)=O)[C@@H](c3ccc(C)cc3)C2)c([O-])c1 ZINC000169679798 569870009 /nfs/dbraw/zinc/87/00/09/569870009.db2.gz DZZTVTKMXITLTI-LBNVMWSVSA-N 0 3 476.592 5.113 50 10 JKCAHN COc1ccc(C[N@H+]2C[C@@H](CN(Cc3ccc(F)cc3)C(C)=O)[C@@H](c3ccc(C)cc3)C2)c([O-])c1 ZINC000169679798 569870010 /nfs/dbraw/zinc/87/00/10/569870010.db2.gz DZZTVTKMXITLTI-LBNVMWSVSA-N 0 3 476.592 5.113 50 10 JKCAHN CCCCCC[C@@]1(O)[C@H](C)[C@H](c2ccc(N(C)C)cc2)N[C@@H](c2ccc(N(C)C)cc2)[C@@H]1C ZINC000239415407 570051844 /nfs/dbraw/zinc/05/18/44/570051844.db2.gz UJSGOICYYICMBC-BZYMTITMSA-N 0 3 451.699 6.178 50 10 JKCAHN C[C@@H]1C[C@@H](C)CN(c2cc(NCCN3C[C@H](C)C[C@H](C)C3)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000245276832 570061093 /nfs/dbraw/zinc/06/10/93/570061093.db2.gz XCNFDXWXYANXTE-PLACYPQZSA-N 0 3 486.660 5.911 50 10 JKCAHN COc1cccc([C@@H]2C[N@H+](Cc3ccccc3[O-])C[C@H]2CN(CC(C)C)C(=O)c2ccc(F)cc2)c1 ZINC000245327572 570065341 /nfs/dbraw/zinc/06/53/41/570065341.db2.gz KURKGBICOBFNCT-LSYYVWMOSA-N 0 3 490.619 5.554 50 10 JKCAHN COc1cccc([C@@H]2C[N@@H+](Cc3ccccc3[O-])C[C@H]2CN(CC(C)C)C(=O)c2ccc(F)cc2)c1 ZINC000245327572 570065342 /nfs/dbraw/zinc/06/53/42/570065342.db2.gz KURKGBICOBFNCT-LSYYVWMOSA-N 0 3 490.619 5.554 50 10 JKCAHN C[C@@H]1[C@H](c2ccc(N(C)C)cc2)N[C@H](c2ccc(N(C)C)cc2)[C@H](C)[C@@]1(O)c1ccc(F)cc1 ZINC000252621740 570087367 /nfs/dbraw/zinc/08/73/67/570087367.db2.gz NFVBXKGGLVKYGY-NWLDTOPXSA-N 0 3 461.625 5.503 50 10 JKCAHN C[C@@H]1[C@H](c2ccc(N(C)C)cc2)N[C@@H](c2ccc(N(C)C)cc2)[C@@H](C)C1(O)c1ccc(F)cc1 ZINC000252621739 570087398 /nfs/dbraw/zinc/08/73/98/570087398.db2.gz NFVBXKGGLVKYGY-IRRGGTJQSA-N 0 3 461.625 5.503 50 10 JKCAHN O=C1c2ccccc2-c2onc3c2c1c(Nc1cccc(F)c1)cc3N1CCN(C2CCCCC2)CC1 ZINC000003741829 194359289 /nfs/dbraw/zinc/35/92/89/194359289.db2.gz OHLBQHOXJJSWFA-UHFFFAOYSA-N 0 3 496.586 6.377 50 10 JKCAHN C[C@@H]1C[C@@H](C)CN(CCNc2cc(N3CCCCCC3)c3noc4c3c2C(=O)c2ccccc2-4)C1 ZINC000009641519 194845953 /nfs/dbraw/zinc/84/59/53/194845953.db2.gz ICACSFAJLUEXLS-WOJBJXKFSA-N 0 3 472.633 5.809 50 10 JKCAHN COc1ccccc1C(=O)Nc1cccc(N2CCC(N3CCCC[C@@H]3c3ccccn3)CC2)c1 ZINC000012726880 195097695 /nfs/dbraw/zinc/09/76/95/195097695.db2.gz ATKIUZPHGJYWON-HHHXNRCGSA-N 0 3 470.617 5.539 50 10 JKCAHN CCOCCCNc1cc(N2CCN(C3CCCCC3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000020857863 195232299 /nfs/dbraw/zinc/23/22/99/195232299.db2.gz BMDAQLFMMMEVLR-UHFFFAOYSA-N 0 3 488.632 5.332 50 10 JKCAHN CN(C)c1ccc(CN2CCC(c3nnc(SC[C@@H]4CCCO4)n3Cc3ccccc3)CC2)cc1 ZINC000014995946 522177416 /nfs/dbraw/zinc/17/74/16/522177416.db2.gz RPKQOMLTTMUAEO-SANMLTNESA-N 0 3 491.705 5.043 50 10 JKCAHN COc1ccc(OC)c(-c2ccc([O-])c(C[NH+]3CCC(O)(c4ccc(Cl)cc4)CC3)c2)c1 ZINC000012219069 524794349 /nfs/dbraw/zinc/79/43/49/524794349.db2.gz JGERJMYTWKOYNU-UHFFFAOYSA-N 0 3 453.966 5.213 50 10 JKCAHN C[C@@H]1C[C@@H](C)CN(c2cc(NCCN3CCCCCC3)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000009641398 555351983 /nfs/dbraw/zinc/35/19/83/555351983.db2.gz QCUXZKAPDFXETN-WOJBJXKFSA-N 0 3 472.633 5.809 50 10 JKCAHN CC1CCN(CCNc2cc(N3C[C@@H](C)C[C@H](C)C3)c3noc4c3c2C(=O)c2ccccc2-4)CC1 ZINC000009641419 555352166 /nfs/dbraw/zinc/35/21/66/555352166.db2.gz VAWWESHTICSKRL-PMACEKPBSA-N 0 3 472.633 5.665 50 10 JKCAHN [O-]c1ccc2cc(Br)ccc2c1C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022037787 555865156 /nfs/dbraw/zinc/86/51/56/555865156.db2.gz FBZLNYGQMGEZJG-UHFFFAOYSA-N 0 3 487.441 6.215 50 10 JKCAHN CCOc1cccc(C[NH+]2CCC3(C[C@H]3C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)c1[O-] ZINC000012004343 555883434 /nfs/dbraw/zinc/88/34/34/555883434.db2.gz APQSHRKVJMQDIV-NDEPHWFRSA-N 0 3 498.667 5.731 50 10 JKCAHN COc1ccc(C[NH+]2CCC3(C[C@@H]3C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)c([O-])c1 ZINC000012034905 555888443 /nfs/dbraw/zinc/88/84/43/555888443.db2.gz WGCWLJDADSQUQK-MUUNZHRXSA-N 0 3 484.640 5.341 50 10 JKCAHN Cc1oc2ccc(O)c(CN3CCN(Cc4ccccc4)CC3)c2c1C(=O)Nc1ccc(C(C)C)cc1 ZINC000019794041 556373405 /nfs/dbraw/zinc/37/34/05/556373405.db2.gz IRPVZWJEPXJARN-UHFFFAOYSA-N 0 3 497.639 6.140 50 10 JKCAHN COc1ccc(OC)c(-c2ccc([O-])c(C[NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)c2)c1 ZINC000055053806 569590640 /nfs/dbraw/zinc/59/06/40/569590640.db2.gz RDVTVYLGMAWBOE-UHFFFAOYSA-N 0 3 472.507 5.417 50 10 JKCAHN CCOc1ccc(C2=NC3(CC[NH+](Cc4ccccc4)CC3)N[C@H](c3cc(Cl)ccc3[O-])C2)cc1 ZINC000065298006 569670660 /nfs/dbraw/zinc/67/06/60/569670660.db2.gz QUFDXXSDSJYAMJ-MHZLTWQESA-N 0 3 490.047 5.960 50 10 biogenic JKCAHN Cc1ccc(C2=NC3(CC[NH+](Cc4ccccc4)CC3)N[C@H](c3cc(Cl)ccc3[O-])C2)cc1 ZINC000065297943 569670715 /nfs/dbraw/zinc/67/07/15/569670715.db2.gz MEAKFKBZOWYORL-SANMLTNESA-N 0 3 460.021 5.870 50 10 biogenic JKCAHN C[C@@H](N[C@H]1CC(=O)N(c2ccc(N=Nc3ccccc3)cc2)C1=O)C12CC3CC(CC(C3)C1)C2 ZINC000100712925 569767499 /nfs/dbraw/zinc/76/74/99/569767499.db2.gz UEVZMHVXMGTKGP-NMOKJYFDSA-N 0 3 456.590 5.928 50 10 JKCAHN C[C@@H]1C[C@H](C)CN(CCNc2cc(N3C[C@@H](C)C[C@H](C)C3)c3noc4c3c2C(=O)c2ccccc2-4)C1 ZINC000103643147 569836892 /nfs/dbraw/zinc/83/68/92/569836892.db2.gz XCNFDXWXYANXTE-WOZUAGRISA-N 0 3 486.660 5.911 50 10 JKCAHN COc1ccc(C[N@@H+]2C[C@@H](CN(C(=O)c3ccc(F)cc3)C(C)C)[C@@H](c3ccccc3C)C2)c([O-])c1 ZINC000169679689 569869956 /nfs/dbraw/zinc/86/99/56/569869956.db2.gz RBCQXDXZUXKJRS-CUBQBAPOSA-N 0 3 490.619 5.615 50 10 JKCAHN COc1ccc(C[N@H+]2C[C@@H](CN(C(=O)c3ccc(F)cc3)C(C)C)[C@@H](c3ccccc3C)C2)c([O-])c1 ZINC000169679689 569869957 /nfs/dbraw/zinc/86/99/57/569869957.db2.gz RBCQXDXZUXKJRS-CUBQBAPOSA-N 0 3 490.619 5.615 50 10 JKCAHN C[C@@H]1[C@H](c2ccc(N(C)C)cc2)N[C@@H](c2ccc(N(C)C)cc2)[C@H](C)[C@@]1(O)c1ccc(F)cc1 ZINC000252621742 570087380 /nfs/dbraw/zinc/08/73/80/570087380.db2.gz NFVBXKGGLVKYGY-YTXCJMJKSA-N 0 3 461.625 5.503 50 10 JKCAHN