smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3[nH+]c4ccccc4n32)cc1OC ZINC000001080498 194020304 /nfs/dbraw/zinc/02/03/04/194020304.db2.gz PRDPRUUQNLSJHF-MHZLTWQESA-N 1 2 482.584 5.988 50 0 JKAALO COc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccc(C)cc2)c(OC)c1 ZINC000001080497 194020310 /nfs/dbraw/zinc/02/03/10/194020310.db2.gz VSHMIDTUBDMWAX-RUZDIDTESA-N 1 2 454.530 5.290 50 0 JKAALO Clc1ccc([C@@H](Cn2cc[nH+]c2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1 ZINC000001542894 194127842 /nfs/dbraw/zinc/12/78/42/194127842.db2.gz ZCJYUTQZBAIHBS-XMMPIXPASA-N 1 2 455.410 7.299 50 0 in-man JKAALO COc1ccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)cc1Cl ZINC000002974979 194190619 /nfs/dbraw/zinc/19/06/19/194190619.db2.gz WSKRSLKYYXOUPR-UHFFFAOYSA-N 1 2 461.352 7.147 50 0 JKAALO CCOc1ccccc1Nc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1cccc(C(F)(F)F)c1 ZINC000002975014 194190708 /nfs/dbraw/zinc/19/07/08/194190708.db2.gz XAYVWKQMHXJAFQ-UHFFFAOYSA-N 1 2 474.486 7.249 50 0 JKAALO COc1ccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(C(F)(F)F)c2)cc1Cl ZINC000002975019 194190714 /nfs/dbraw/zinc/19/07/14/194190714.db2.gz ZGISAABAJRCCJM-UHFFFAOYSA-N 1 2 494.904 7.512 50 0 JKAALO CCOC(=O)c1c[nH+]c2ccc(C(F)(F)F)cc2c1N1CCN(c2ccc(Cl)cc2)CC1 ZINC000003105411 194226473 /nfs/dbraw/zinc/22/64/73/194226473.db2.gz LRNBDTCGIFOIAB-UHFFFAOYSA-N 1 2 463.887 5.410 50 0 JKAALO CC[N@H+](CCCNC(=O)c1cc(-c2ccc(C)c(C)c2)nc2ccccc21)c1cccc(C)c1 ZINC000003046036 194216647 /nfs/dbraw/zinc/21/66/47/194216647.db2.gz RHBZLOBSPAOHGZ-UHFFFAOYSA-N 1 2 451.614 6.473 50 0 JKAALO CC[N@@H+](CCCNC(=O)c1cc(-c2ccc(C)c(C)c2)nc2ccccc21)c1cccc(C)c1 ZINC000003046036 194216648 /nfs/dbraw/zinc/21/66/48/194216648.db2.gz RHBZLOBSPAOHGZ-UHFFFAOYSA-N 1 2 451.614 6.473 50 0 JKAALO Cc1[nH+]c2c(cc(C)c(C)c2NS(=O)(=O)c2ccc(Cl)cc2)n1Cc1cccc(C)c1 ZINC000003133391 194230133 /nfs/dbraw/zinc/23/01/33/194230133.db2.gz BHDZOHCXLRUXOE-UHFFFAOYSA-N 1 2 453.995 5.772 50 0 JKAALO CCC[C@H](CC)C[NH+]1C(C)=CC(=C(c2nc3ccccc3s2)c2nc3ccccc3s2)C=C1C ZINC000003176598 194234775 /nfs/dbraw/zinc/23/47/75/194234775.db2.gz OAKVLWHTXPZMLI-NRFANRHFSA-N 1 2 485.722 8.657 50 0 JKAALO Cc1[nH+]c2ccccc2n1C[C@@H](O)Cn1c2ccc(C)cc2c(-c2ccccc2)c1-c1ccccc1 ZINC000003183351 194235502 /nfs/dbraw/zinc/23/55/02/194235502.db2.gz PSDRVKUJCIMHDA-AREMUKBSSA-N 1 2 471.604 7.003 50 0 JKAALO C[N@H+](Cn1nc(-c2sc3ccccc3c2Cl)n(-c2ccccc2)c1=S)C1CCCCC1 ZINC000003231285 194246044 /nfs/dbraw/zinc/24/60/44/194246044.db2.gz NMSZHLZDKOHOKZ-UHFFFAOYSA-N 1 2 469.079 7.160 50 0 JKAALO C[N@@H+](Cn1nc(-c2sc3ccccc3c2Cl)n(-c2ccccc2)c1=S)C1CCCCC1 ZINC000003231285 194246045 /nfs/dbraw/zinc/24/60/45/194246045.db2.gz NMSZHLZDKOHOKZ-UHFFFAOYSA-N 1 2 469.079 7.160 50 0 JKAALO N=C1c2ccccc2CN1c1ccc(S(=O)(=O)c2ccc(N3Cc4ccccc4C3=[NH2+])cc2)cc1 ZINC000003237983 194247700 /nfs/dbraw/zinc/24/77/00/194247700.db2.gz RZIOICBOPORUOO-UHFFFAOYSA-N 1 2 478.577 5.211 50 0 JKAALO O=C(c1ccccc1)c1ccc(Oc2nc(C[NH+]3CCCCC3)nc3sc4c(c32)CCCC4)cc1 ZINC000003327635 194284088 /nfs/dbraw/zinc/28/40/88/194284088.db2.gz WLNYPLZCZHYOLK-UHFFFAOYSA-N 1 2 483.637 6.579 50 0 JKAALO Cc1sc2nc([C@H](C)Sc3nnc(C[NH+]4CCCCC4)n3Cc3ccccc3)[nH]c(=O)c2c1C ZINC000003343000 194291675 /nfs/dbraw/zinc/29/16/75/194291675.db2.gz PRDKNNQJGVWEOJ-SFHVURJKSA-N 1 2 494.690 5.080 50 0 JKAALO C[C@@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1)C(=O)Nc1cccc(Cl)c1 ZINC000003375967 194307574 /nfs/dbraw/zinc/30/75/74/194307574.db2.gz XJYCORNHNNFWBB-UONOGXRCSA-N 1 2 464.422 5.316 50 0 JKAALO c1nnc(-c2ccc(Oc3nc(C[NH+]4CCCCC4)nc4scc(-c5ccccc5)c43)cc2)o1 ZINC000003418540 194317953 /nfs/dbraw/zinc/31/79/53/194317953.db2.gz VOLYZMJVDXZIOX-UHFFFAOYSA-N 1 2 469.570 6.187 50 0 JKAALO Cc1[nH]c2ccccc2c1C(=O)CSc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1 ZINC000003552146 194337078 /nfs/dbraw/zinc/33/70/78/194337078.db2.gz ZMKTUCKIKIVIKC-HNNXBMFYSA-N 1 2 453.999 5.308 50 0 JKAALO CC[C@H](c1nnc(S[C@H](C)C(=O)Nc2cc(Cl)ccc2Cl)n1Cc1ccccc1)[NH+](C)C ZINC000003552226 194337087 /nfs/dbraw/zinc/33/70/87/194337087.db2.gz GLQYAJWGCYXPBL-FOIQADDNSA-N 1 2 492.476 5.765 50 0 JKAALO CCOc1ccc(C(C)=O)cc1CSc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1 ZINC000003551735 194337093 /nfs/dbraw/zinc/33/70/93/194337093.db2.gz FRNNMPNHNOODMC-OAHLLOKOSA-N 1 2 459.015 5.437 50 0 JKAALO CCOc1ccc(C(C)=O)cc1CSc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1 ZINC000003551738 194337160 /nfs/dbraw/zinc/33/71/60/194337160.db2.gz FRNNMPNHNOODMC-HNNXBMFYSA-N 1 2 459.015 5.437 50 0 JKAALO CC[C@@H](c1nnc(SCc2cc(=O)oc3cc(C)c(C(C)C)cc23)n1Cc1ccccc1)[NH+](C)C ZINC000003553172 194337277 /nfs/dbraw/zinc/33/72/77/194337277.db2.gz YPNGQIOYTICDAH-DEOSSOPVSA-N 1 2 490.673 6.170 50 0 JKAALO Fc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3SCc2c(F)cccc2Cl)c1 ZINC000003658687 194354552 /nfs/dbraw/zinc/35/45/52/194354552.db2.gz KERWWOMPPLGMRB-UHFFFAOYSA-N 1 2 463.940 7.311 50 0 JKAALO CCOC(=O)C(C)(C)Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(OCC)cc1 ZINC000003658784 194354584 /nfs/dbraw/zinc/35/45/84/194354584.db2.gz SNZLTISOOISTOV-UHFFFAOYSA-N 1 2 461.587 5.920 50 0 JKAALO COc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3SCc2ccccc2Cl)cc1 ZINC000003658744 194354602 /nfs/dbraw/zinc/35/46/02/194354602.db2.gz CJYSHFFYHPGJJI-UHFFFAOYSA-N 1 2 457.986 7.042 50 0 JKAALO COc1cc(C(=O)Nc2ccc3[nH+]c(N4CCCCC4)cc(C)c3c2)ccc1Br ZINC000003648698 194349098 /nfs/dbraw/zinc/34/90/98/194349098.db2.gz UHFFQUMAVZIZBC-UHFFFAOYSA-N 1 2 454.368 5.557 50 0 JKAALO CCOc1cc(C(=O)Nc2ccc3[nH+]c(N4CCCCC4)cc(C)c3c2)cc(OCC)c1OCC ZINC000003648808 194349242 /nfs/dbraw/zinc/34/92/42/194349242.db2.gz FMKFFNXKPUHWCU-UHFFFAOYSA-N 1 2 477.605 5.982 50 0 JKAALO Cc1cc(N2CCN(c3ncccn3)CC2)[nH+]c2ccc(NC(=O)C3CCC(C(C)(C)C)CC3)cc12 ZINC000003650007 194349608 /nfs/dbraw/zinc/34/96/08/194349608.db2.gz VJPDXSFBUXYAAE-UHFFFAOYSA-N 1 2 486.664 5.451 50 0 JKAALO CCOC(=O)c1c(Nc2ccc([NH+]3CCCC3)cc2)nnc(-c2ccccc2)c1-c1ccccc1 ZINC000003953675 194367183 /nfs/dbraw/zinc/36/71/83/194367183.db2.gz WBMVLYADAKSXSD-UHFFFAOYSA-N 1 2 464.569 6.331 50 0 JKAALO O=C(c1ccccc1)N1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000004109400 194378606 /nfs/dbraw/zinc/37/86/06/194378606.db2.gz MXCWOABLXFEREF-UHFFFAOYSA-N 1 2 497.586 6.156 50 0 JKAALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4ccc(Cl)cc4)cc3n2)cc1 ZINC000004122938 194380485 /nfs/dbraw/zinc/38/04/85/194380485.db2.gz GFQMLUNAWNPDNK-OVCLIPMQSA-N 1 2 459.981 5.880 50 0 JKAALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(C)c(C)c4)cc3n2)cc1 ZINC000004122936 194380506 /nfs/dbraw/zinc/38/05/06/194380506.db2.gz RPLHAOSIBRHMPZ-UHFFFAOYSA-N 1 2 457.578 5.209 50 0 JKAALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc(C)c4)cc3n2)cc1 ZINC000004122942 194380513 /nfs/dbraw/zinc/38/05/13/194380513.db2.gz VKGISLIGOXECNU-UHFFFAOYSA-N 1 2 472.618 5.010 50 0 JKAALO CCOc1cc(C(=O)Nc2ccc3[nH+]c(N(CC)CC)cc(C)c3c2)cc(OCC)c1OCC ZINC000004757347 194394744 /nfs/dbraw/zinc/39/47/44/194394744.db2.gz JMQIYHATDPEZBS-UHFFFAOYSA-N 1 2 465.594 5.838 50 0 JKAALO COc1ccccc1NC(=O)C1=C(C)Nc2[nH+]c3ccccc3n2[C@H]1c1c(F)cccc1Cl ZINC000004786579 194398480 /nfs/dbraw/zinc/39/84/80/194398480.db2.gz CCHNIRBJKJRDAA-HSZRJFAPSA-N 1 2 462.912 5.765 50 0 JKAALO COc1ccccc1NC(=O)C1=C(C)Nc2[nH+]c3ccccc3n2[C@@H]1c1ccccc1OC(F)F ZINC000004786624 194398868 /nfs/dbraw/zinc/39/88/68/194398868.db2.gz WEMHRPWSRQCQHE-HSZRJFAPSA-N 1 2 476.483 5.574 50 0 JKAALO COc1ccc(Nc2cc(C)c3cc(NC(=O)Cc4ccc(OC)c(OC)c4)ccc3[nH+]2)cc1 ZINC000009152165 194568638 /nfs/dbraw/zinc/56/86/38/194568638.db2.gz HGHDXXYTBBWYCR-UHFFFAOYSA-N 1 2 457.530 5.494 50 0 JKAALO CC[N@H+](CCCNC(=O)CCCn1nc(C)c2sc3ccccc3c2c1=O)c1cccc(C)c1 ZINC000009252035 194635523 /nfs/dbraw/zinc/63/55/23/194635523.db2.gz KNUZCOKXKCVNRC-UHFFFAOYSA-N 1 2 476.646 5.041 50 0 JKAALO CC[N@@H+](CCCNC(=O)CCCn1nc(C)c2sc3ccccc3c2c1=O)c1cccc(C)c1 ZINC000009252035 194635525 /nfs/dbraw/zinc/63/55/25/194635525.db2.gz KNUZCOKXKCVNRC-UHFFFAOYSA-N 1 2 476.646 5.041 50 0 JKAALO COc1cccc(-c2cn3c([nH+]c(-c4ccccc4)c3-c3ccccc3)n2CCc2ccccc2)c1 ZINC000009308508 194680099 /nfs/dbraw/zinc/68/00/99/194680099.db2.gz PYWMAHNINQWPQE-UHFFFAOYSA-N 1 2 469.588 7.388 50 0 JKAALO CSc1ccc([C@@H]2Oc3ccc(C)cc3C3=C2[C@H](c2ccccc2F)N2NC=NC2=[NH+]3)cc1 ZINC000009346322 194704827 /nfs/dbraw/zinc/70/48/27/194704827.db2.gz AFRPCAIFVDJDSR-DQEYMECFSA-N 1 2 456.546 5.660 50 0 JKAALO Cc1cc(N2C[C@H](C)C[C@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)NC3CCCCCC3)cc12 ZINC000009598430 194797823 /nfs/dbraw/zinc/79/78/23/194797823.db2.gz YWJYCFOFVZDCJP-BGYRXZFFSA-N 1 2 464.654 5.583 50 0 JKAALO CCCCc1ccc(NC(=O)CSc2nnc([C@@H](CC)[NH+](C)C)n2Cc2ccccc2)cc1 ZINC000009661755 194856899 /nfs/dbraw/zinc/85/68/99/194856899.db2.gz QWOFEGSJKRHZLO-HSZRJFAPSA-N 1 2 465.667 5.413 50 0 JKAALO C[C@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)Nc1ccccc1-c1ccccc1 ZINC000009790698 194966076 /nfs/dbraw/zinc/96/60/76/194966076.db2.gz OJWVIMSNCTUTNS-OALUTQOASA-N 1 2 489.620 5.815 50 0 JKAALO C[C@@H](Sc1nnc(C[NH+]2CCCCC2)n1-c1ccccc1)C(=O)Nc1ccccc1-c1ccccc1 ZINC000009877353 195009043 /nfs/dbraw/zinc/00/90/43/195009043.db2.gz CLWQLNIIWXVFOA-JOCHJYFZSA-N 1 2 497.668 6.040 50 0 JKAALO CC[C@H](c1nnc(SCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)n1Cc1ccccc1)[NH+](C)C ZINC000012600821 195045933 /nfs/dbraw/zinc/04/59/33/195045933.db2.gz VJVASNGYROZINX-JOCHJYFZSA-N 1 2 492.649 5.018 50 0 JKAALO COc1ccc(C)cc1NC(=O)[C@H]([NH2+]Cc1c(C)nn(-c2ccccc2)c1C)c1ccccc1 ZINC000012611854 195054002 /nfs/dbraw/zinc/05/40/02/195054002.db2.gz BAPHRMRARANNJJ-HHHXNRCGSA-N 1 2 454.574 5.276 50 0 JKAALO Cc1cc(C)c(NC(=O)CSc2nnc([C@H](C)[NH+](C)C)n2-c2ccc(F)cc2)c(Cl)c1 ZINC000012596159 195043375 /nfs/dbraw/zinc/04/33/75/195043375.db2.gz BYHXBZBZWOCBSF-HNNXBMFYSA-N 1 2 461.994 5.030 50 0 JKAALO Cc1nn(-c2ccccc2)c(Nc2[nH+]c3ccccc3n2Cc2ccccc2)c1[C@@H](O)c1ccncc1 ZINC000012659847 195079682 /nfs/dbraw/zinc/07/96/82/195079682.db2.gz UMRMEVKZOWXMBU-NDEPHWFRSA-N 1 2 486.579 5.799 50 0 JKAALO Cc1nn(-c2ccccc2)c(Nc2[nH+]c3ccccc3n2Cc2ccccc2)c1[C@H](O)c1ccncc1 ZINC000012659849 195079697 /nfs/dbraw/zinc/07/96/97/195079697.db2.gz UMRMEVKZOWXMBU-MUUNZHRXSA-N 1 2 486.579 5.799 50 0 JKAALO Cn1cc[nH+]c1[C@H](NC(=O)C1(c2cccc(Br)c2)CCCC1)c1ccc(Cl)cc1 ZINC000012739221 195100311 /nfs/dbraw/zinc/10/03/11/195100311.db2.gz KVNLAPWKCAHYAQ-HXUWFJFHSA-N 1 2 472.814 5.554 50 0 JKAALO Clc1cc(CSc2nnc(C[NH+]3CCCCC3)n2Cc2ccccc2)cc2c1OCCO2 ZINC000012730105 195098400 /nfs/dbraw/zinc/09/84/00/195098400.db2.gz DWBRBTZPHYAYSC-UHFFFAOYSA-N 1 2 471.026 5.029 50 0 JKAALO Cc1sc2nc(CSc3ccccc3)nc(Sc3nnc(C[NH+]4CCCC4)o3)c2c1C ZINC000012750061 195104985 /nfs/dbraw/zinc/10/49/85/195104985.db2.gz IKIWXOCQPIKGDB-UHFFFAOYSA-N 1 2 469.661 5.730 50 0 JKAALO Cc1occc1-c1nnc(Sc2nc(C[NH+]3CCCCC3)nc3sc(C)c(C)c32)n1C ZINC000012784975 195127034 /nfs/dbraw/zinc/12/70/34/195127034.db2.gz AFMRDYSBUJECNG-UHFFFAOYSA-N 1 2 454.625 5.142 50 0 JKAALO O=C(C[N@@H+]1CCC[C@H](c2nnc3n2CCCCC3)C1)Nc1ccccc1Sc1ccc(Cl)cc1 ZINC000012794922 195134965 /nfs/dbraw/zinc/13/49/65/195134965.db2.gz UZZZMUKHWLOTFF-IBGZPJMESA-N 1 2 496.080 5.627 50 0 JKAALO O=C(C[N@H+]1CCC[C@H](c2nnc3n2CCCCC3)C1)Nc1ccccc1Sc1ccc(Cl)cc1 ZINC000012794922 195134967 /nfs/dbraw/zinc/13/49/67/195134967.db2.gz UZZZMUKHWLOTFF-IBGZPJMESA-N 1 2 496.080 5.627 50 0 JKAALO Cc1sc2nc(C[NH+]3CCCCC3)nc(Sc3nnc(-c4ccccc4Cl)o3)c2c1C ZINC000012813237 195145651 /nfs/dbraw/zinc/14/56/51/195145651.db2.gz GECYQHCBCZFVTK-UHFFFAOYSA-N 1 2 472.039 6.149 50 0 JKAALO c1sc2nc(C[NH+]3CCCCC3)nc(Sc3nnc(-c4cccnc4)o3)c2c1-c1ccccc1 ZINC000012863578 195160473 /nfs/dbraw/zinc/16/04/73/195160473.db2.gz SLRBNDAPJXPERM-UHFFFAOYSA-N 1 2 486.626 5.940 50 0 JKAALO O=c1cc(-c2ccccc2)c2ccc3c(c2o1)C[N@H+](CC(c1ccccc1)c1ccccc1)CO3 ZINC000020610014 195183099 /nfs/dbraw/zinc/18/30/99/195183099.db2.gz NZXXWWKLIGKCBV-UHFFFAOYSA-N 1 2 459.545 6.444 50 0 biogenic JKAALO O=c1cc(-c2ccccc2)c2ccc3c(c2o1)C[N@@H+](CC(c1ccccc1)c1ccccc1)CO3 ZINC000020610014 195183102 /nfs/dbraw/zinc/18/31/02/195183102.db2.gz NZXXWWKLIGKCBV-UHFFFAOYSA-N 1 2 459.545 6.444 50 0 biogenic JKAALO Cc1cccc(C[NH+]2CCN(C(=O)c3cc4c(s3)n(-c3ccccc3)nc4C(F)(F)F)CC2)c1 ZINC000020616910 195188685 /nfs/dbraw/zinc/18/86/85/195188685.db2.gz IEANVUYCPQFKTC-UHFFFAOYSA-N 1 2 484.547 5.372 50 0 JKAALO CCOc1ccc2c(c1)[C@H](N(CC[NH+]1CCOCC1)C(=S)Nc1cccc(CC)c1)CC(C)(C)O2 ZINC000020725688 195207365 /nfs/dbraw/zinc/20/73/65/195207365.db2.gz CECZUTSQUQJYAK-RUZDIDTESA-N 1 2 497.705 5.281 50 0 JKAALO CCOc1ccc2c(c1)[C@H](N(CC[NH+]1CCOCC1)C(=S)Nc1ccc(C)c(C)c1)CC(C)(C)O2 ZINC000020725524 195207405 /nfs/dbraw/zinc/20/74/05/195207405.db2.gz LPNQGOIWZVKOOY-RUZDIDTESA-N 1 2 497.705 5.336 50 0 JKAALO CCOc1ccc2c(c1)[C@@H](N(CC[NH+]1CCOCC1)C(=S)Nc1cc(C)cc(C)c1)CC(C)(C)O2 ZINC000020725674 195207411 /nfs/dbraw/zinc/20/74/11/195207411.db2.gz PZYBJSDQFPWBON-VWLOTQADSA-N 1 2 497.705 5.336 50 0 JKAALO Cc1ccc(NC(=S)N(CCC[NH+]2CCOCC2)[C@@H](C)c2cc3ccccc3o2)c(Cl)c1 ZINC000020728353 195208832 /nfs/dbraw/zinc/20/88/32/195208832.db2.gz PTTFZJDCYJOPEE-IBGZPJMESA-N 1 2 472.054 5.877 50 0 JKAALO CSc1cccc(NC(=S)N(CCC[NH+]2CCOCC2)[C@@H](C)c2cc3ccccc3o2)c1 ZINC000020728340 195209010 /nfs/dbraw/zinc/20/90/10/195209010.db2.gz ORUUVODXJHFHIS-IBGZPJMESA-N 1 2 469.676 5.637 50 0 JKAALO COc1cc(Cl)ccc1NC(=S)N(CCC[NH+]1CCOCC1)[C@H](C)c1cc2ccccc2o1 ZINC000020729203 195209189 /nfs/dbraw/zinc/20/91/89/195209189.db2.gz IAEAWAOUOMIXEG-GOSISDBHSA-N 1 2 488.053 5.577 50 0 JKAALO COc1ccc(Cl)cc1NC(=S)N(CCC[NH+]1CCOCC1)[C@@H](C)c1cc2ccccc2o1 ZINC000020729250 195209230 /nfs/dbraw/zinc/20/92/30/195209230.db2.gz MFDIDZZOOFNHFZ-SFHVURJKSA-N 1 2 488.053 5.577 50 0 JKAALO C[C@@H](c1cc2ccccc2o1)N(CCC[NH+]1CCOCC1)C(=S)Nc1cccc(Cl)c1 ZINC000020729278 195209324 /nfs/dbraw/zinc/20/93/24/195209324.db2.gz VIPWUYWYWKNNPV-SFHVURJKSA-N 1 2 458.027 5.569 50 0 JKAALO CCc1ccccc1NC(=S)N(CCC[NH+]1CCOCC1)[C@H](C)c1cc2cccc(OC)c2o1 ZINC000020730055 195209541 /nfs/dbraw/zinc/20/95/41/195209541.db2.gz SEDDMGUQDQWHBW-HXUWFJFHSA-N 1 2 481.662 5.486 50 0 JKAALO CCc1ccccc1NC(=S)N(CCC[NH+]1CCOCC1)[C@@H](C)c1cc2cccc(OC)c2o1 ZINC000020730051 195209599 /nfs/dbraw/zinc/20/95/99/195209599.db2.gz SEDDMGUQDQWHBW-FQEVSTJZSA-N 1 2 481.662 5.486 50 0 JKAALO C[N@@H+]1CCc2nc3sc(C(=O)Nc4cccc(C(F)(F)F)c4)c(N)c3c(-c3cccs3)c2C1 ZINC000020813774 195228871 /nfs/dbraw/zinc/22/88/71/195228871.db2.gz ZUNCCJRXKHLEER-UHFFFAOYSA-N 1 2 488.560 5.866 50 0 JKAALO C[N@H+]1CCc2nc3sc(C(=O)Nc4cccc(C(F)(F)F)c4)c(N)c3c(-c3cccs3)c2C1 ZINC000020813774 195228874 /nfs/dbraw/zinc/22/88/74/195228874.db2.gz ZUNCCJRXKHLEER-UHFFFAOYSA-N 1 2 488.560 5.866 50 0 JKAALO CC[N@H+](CCCNC(=O)[C@H]1c2ccccc2C(=O)N(CC(C)C)[C@@H]1c1cccs1)c1ccccc1 ZINC000020904306 195244087 /nfs/dbraw/zinc/24/40/87/195244087.db2.gz MGESFLUWUJPUAJ-RRPNLBNLSA-N 1 2 489.685 5.718 50 0 JKAALO CC[N@@H+](CCCNC(=O)[C@H]1c2ccccc2C(=O)N(CC(C)C)[C@@H]1c1cccs1)c1ccccc1 ZINC000020904306 195244089 /nfs/dbraw/zinc/24/40/89/195244089.db2.gz MGESFLUWUJPUAJ-RRPNLBNLSA-N 1 2 489.685 5.718 50 0 JKAALO O=C(/C=C/c1cccs1)Nc1c2ccccc2oc1C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020942413 195256066 /nfs/dbraw/zinc/25/60/66/195256066.db2.gz CDVLUNXKRSTGGL-OUKQBFOZSA-N 1 2 471.582 5.104 50 0 JKAALO CCOc1ccc(C(=O)Nc2c3ccccc3oc2C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000020942349 195256079 /nfs/dbraw/zinc/25/60/79/195256079.db2.gz AYBOUOJZEMBYBM-UHFFFAOYSA-N 1 2 483.568 5.042 50 0 JKAALO CC[N@H+](CCCNC(=O)c1cc2c(s1)-c1c(C)nn(-c3ccccc3)c1CC2)c1ccccc1 ZINC000021043258 195271069 /nfs/dbraw/zinc/27/10/69/195271069.db2.gz OUVCBWJFSYRTBH-UHFFFAOYSA-N 1 2 470.642 5.654 50 0 JKAALO CC[N@@H+](CCCNC(=O)c1cc2c(s1)-c1c(C)nn(-c3ccccc3)c1CC2)c1ccccc1 ZINC000021043258 195271071 /nfs/dbraw/zinc/27/10/71/195271071.db2.gz OUVCBWJFSYRTBH-UHFFFAOYSA-N 1 2 470.642 5.654 50 0 JKAALO CCc1c(C)sc2c1CC[N@H+](CC(=O)Nc1ccc(Br)cc1F)[C@@H]2c1ccccc1 ZINC000021045546 195271694 /nfs/dbraw/zinc/27/16/94/195271694.db2.gz CCBYUTWCGMZKGY-HSZRJFAPSA-N 1 2 487.438 6.107 50 0 JKAALO CCc1c(C)sc2c1CC[N@@H+](CC(=O)Nc1ccc(Br)cc1F)[C@@H]2c1ccccc1 ZINC000021045546 195271696 /nfs/dbraw/zinc/27/16/96/195271696.db2.gz CCBYUTWCGMZKGY-HSZRJFAPSA-N 1 2 487.438 6.107 50 0 JKAALO Cc1oc(-c2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)nc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000021093956 195275118 /nfs/dbraw/zinc/27/51/18/195275118.db2.gz GRVLJLALCAEGGZ-UHFFFAOYSA-N 1 2 487.003 5.878 50 0 JKAALO Cc1cc(N2CCN(c3cccc[nH+]3)CC2)n2nc(C(F)(F)F)c(-c3ccc(Cl)cc3)c2n1 ZINC000021150359 195282393 /nfs/dbraw/zinc/28/23/93/195282393.db2.gz DUEOSQOHKOKJNH-UHFFFAOYSA-N 1 2 472.902 5.099 50 0 JKAALO O=C(Nc1ccc(CCc2[nH]c3ccccc3[nH+]2)cc1)c1ccc(CSCc2ccccc2F)o1 ZINC000021152221 195283525 /nfs/dbraw/zinc/28/35/25/195283525.db2.gz AEIKPCOFSRRXNK-UHFFFAOYSA-N 1 2 485.584 6.766 50 0 JKAALO O=C(NCCC1=CCCCC1)C1CCN(c2[nH+]c3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000021158806 195285661 /nfs/dbraw/zinc/28/56/61/195285661.db2.gz UVMILDIBGXWWBJ-UHFFFAOYSA-N 1 2 460.597 5.447 50 0 JKAALO COc1ccc(NC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3cccc(F)c3)CC2)cc1 ZINC000021158850 195285752 /nfs/dbraw/zinc/28/57/52/195285752.db2.gz CHYMKHNIHWZDDL-UHFFFAOYSA-N 1 2 458.537 5.087 50 0 JKAALO CCOc1ccc(NC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3cccc(F)c3)CC2)cc1 ZINC000021158873 195285793 /nfs/dbraw/zinc/28/57/93/195285793.db2.gz DKTGKIXVSWWDMJ-UHFFFAOYSA-N 1 2 472.564 5.478 50 0 JKAALO Cc1ccc(CNC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3cc(C)ccc3C)CC2)cc1 ZINC000021159606 195286113 /nfs/dbraw/zinc/28/61/13/195286113.db2.gz BUSVHYXIHJSUOL-UHFFFAOYSA-N 1 2 466.629 5.543 50 0 JKAALO CCCOc1ccc(CNC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3ccc(C)cc3)CC2)cc1 ZINC000021159506 195286149 /nfs/dbraw/zinc/28/61/49/195286149.db2.gz KGYKNZZLZUSLAT-UHFFFAOYSA-N 1 2 496.655 5.715 50 0 JKAALO Cc1ccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NC[C@@H](C)c3ccccc3)CC2)cc1 ZINC000021159406 195286286 /nfs/dbraw/zinc/28/62/86/195286286.db2.gz FZDVEFYDQOKFHS-HSZRJFAPSA-N 1 2 466.629 5.529 50 0 JKAALO Cc1ccc(C)c(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NCc3cccc(Cl)c3)CC2)c1 ZINC000021159559 195286298 /nfs/dbraw/zinc/28/62/98/195286298.db2.gz LKBLUMBEXQJGPJ-UHFFFAOYSA-N 1 2 487.047 5.888 50 0 JKAALO Cc1ccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)N[C@@H]3CCCc4ccccc43)CC2)cc1 ZINC000021159394 195286327 /nfs/dbraw/zinc/28/63/27/195286327.db2.gz HNOZFHFTKROOPQ-HHHXNRCGSA-N 1 2 478.640 5.803 50 0 JKAALO Cc1ccc(C)c(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)N3C[C@H](C)C[C@H](C)C3)CC2)c1 ZINC000021159545 195286331 /nfs/dbraw/zinc/28/63/31/195286331.db2.gz QUQVYFMQBRAGLV-SZPZYZBQSA-N 1 2 458.650 5.422 50 0 JKAALO Cc1ccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NCCc3ccc(Cl)cc3)CC2)cc1 ZINC000021159310 195286350 /nfs/dbraw/zinc/28/63/50/195286350.db2.gz WHGARQZQXOPRPP-UHFFFAOYSA-N 1 2 487.047 5.622 50 0 JKAALO Cc1ccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NCCCc3ccccc3)CC2)cc1 ZINC000021159332 195286367 /nfs/dbraw/zinc/28/63/67/195286367.db2.gz BYXUGVJVOJZNDI-UHFFFAOYSA-N 1 2 466.629 5.358 50 0 JKAALO Cc1ccc(C)c(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)N[C@H]3CCCc4ccccc43)CC2)c1 ZINC000021159675 195286605 /nfs/dbraw/zinc/28/66/05/195286605.db2.gz WXMOGNVRGGOJGS-NDEPHWFRSA-N 1 2 492.667 6.112 50 0 JKAALO Cc1cccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NC[C@H](C)c3ccccc3)CC2)c1 ZINC000021159904 195286619 /nfs/dbraw/zinc/28/66/19/195286619.db2.gz SVQVZPLGPOBALL-QHCPKHFHSA-N 1 2 466.629 5.529 50 0 JKAALO Cc1ccc(C)c(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NCc3cccc(F)c3)CC2)c1 ZINC000021159797 195286673 /nfs/dbraw/zinc/28/66/73/195286673.db2.gz WEKDGPIZBJQGKH-UHFFFAOYSA-N 1 2 470.592 5.373 50 0 JKAALO Cc1cccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NCc3ccc(F)cc3)CC2)c1 ZINC000021159901 195286737 /nfs/dbraw/zinc/28/67/37/195286737.db2.gz GVSPTGXZDTXCFL-UHFFFAOYSA-N 1 2 456.565 5.065 50 0 JKAALO Cc1ccc(C)c(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)N[C@@H]3CCCC[C@H]3C)CC2)c1 ZINC000021159694 195286810 /nfs/dbraw/zinc/28/68/10/195286810.db2.gz GKWJZNJVZSTZQD-RCZVLFRGSA-N 1 2 458.650 5.613 50 0 JKAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)N[C@H]2CCCc3ccccc32)CC1 ZINC000021160241 195287073 /nfs/dbraw/zinc/28/70/73/195287073.db2.gz SSFHXRRELMQBSG-MHZLTWQESA-N 1 2 478.640 5.803 50 0 JKAALO Cc1cccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)N[C@@H](C)CCc3ccccc3)CC2)c1 ZINC000021159960 195287077 /nfs/dbraw/zinc/28/70/77/195287077.db2.gz BVJGOIDAUJEJJR-DEOSSOPVSA-N 1 2 480.656 5.747 50 0 JKAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)NC[C@@H](C)c2ccccc2)CC1 ZINC000021160251 195287136 /nfs/dbraw/zinc/28/71/36/195287136.db2.gz ORGRVNWYPPPHQW-HSZRJFAPSA-N 1 2 466.629 5.529 50 0 JKAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)Nc2cccc(Cl)c2)CC1 ZINC000021160091 195287141 /nfs/dbraw/zinc/28/71/41/195287141.db2.gz SGUAILQXHSYELB-UHFFFAOYSA-N 1 2 458.993 5.902 50 0 JKAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)N[C@H](C)CCc2ccccc2)CC1 ZINC000021160318 195287166 /nfs/dbraw/zinc/28/71/66/195287166.db2.gz XNQXFMMZUFLTNL-XMMPIXPASA-N 1 2 480.656 5.747 50 0 JKAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)NCCc2c[nH]c3ccccc23)CC1 ZINC000021160272 195287193 /nfs/dbraw/zinc/28/71/93/195287193.db2.gz YNJGUOFIJPEOMT-UHFFFAOYSA-N 1 2 491.639 5.450 50 0 JKAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)NCc2cccc(F)c2)CC1 ZINC000021160401 195287412 /nfs/dbraw/zinc/28/74/12/195287412.db2.gz HGVHVKKRBNFEKA-UHFFFAOYSA-N 1 2 456.565 5.065 50 0 JKAALO Cc1ccccc1CNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2C)CC1 ZINC000021160383 195287419 /nfs/dbraw/zinc/28/74/19/195287419.db2.gz LCTKWXJUISVLMM-UHFFFAOYSA-N 1 2 452.602 5.234 50 0 JKAALO CC[C@H](Cc1ccccc1)NC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000021162016 195287680 /nfs/dbraw/zinc/28/76/80/195287680.db2.gz LSXDGWGOZLIIRN-AREMUKBSSA-N 1 2 484.619 5.578 50 0 JKAALO CC[C@@H](Cc1ccccc1)NC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000021162011 195287690 /nfs/dbraw/zinc/28/76/90/195287690.db2.gz LSXDGWGOZLIIRN-SANMLTNESA-N 1 2 484.619 5.578 50 0 JKAALO C[C@H](CCc1ccccc1)NC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021162423 195287706 /nfs/dbraw/zinc/28/77/06/195287706.db2.gz CNPWVAUODYUQOB-JOCHJYFZSA-N 1 2 484.619 5.578 50 0 JKAALO C[C@@H](NC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1)c1ccccc1 ZINC000021162372 195287756 /nfs/dbraw/zinc/28/77/56/195287756.db2.gz RRNVMPICUUGWGN-HXUWFJFHSA-N 1 2 456.565 5.318 50 0 JKAALO CCOc1ccc(CNC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 ZINC000021162067 195287825 /nfs/dbraw/zinc/28/78/25/195287825.db2.gz KKOAFLQKDFINNY-UHFFFAOYSA-N 1 2 486.591 5.155 50 0 JKAALO O=C(NCc1ccccc1Cl)C1CCN(c2[nH+]c3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000021161977 195287908 /nfs/dbraw/zinc/28/79/08/195287908.db2.gz RGOGVGVLQWCLFI-UHFFFAOYSA-N 1 2 476.983 5.410 50 0 JKAALO Cc1ccc(CNC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3cccc(F)c3)CC2)cc1 ZINC000021162265 195287914 /nfs/dbraw/zinc/28/79/14/195287914.db2.gz JBMDVWGFFPFOLW-UHFFFAOYSA-N 1 2 456.565 5.065 50 0 JKAALO Cc1ccccc1CNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2F)CC1 ZINC000021162442 195288235 /nfs/dbraw/zinc/28/82/35/195288235.db2.gz QRVPXDTZUZVSCX-UHFFFAOYSA-N 1 2 456.565 5.065 50 0 JKAALO Cc1ccc(NC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3cccc(F)c3)CC2)cc1F ZINC000021162864 195288242 /nfs/dbraw/zinc/28/82/42/195288242.db2.gz VLLQPKJRMVUTBE-UHFFFAOYSA-N 1 2 460.528 5.526 50 0 JKAALO Cc1cc(C)c(NC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3cccc(F)c3)CC2)c(C)c1 ZINC000021162927 195288360 /nfs/dbraw/zinc/28/83/60/195288360.db2.gz SMIZMKREDIQIRT-UHFFFAOYSA-N 1 2 470.592 6.004 50 0 JKAALO Cc1ccc(C)c(NC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3cccc(F)c3)CC2)c1 ZINC000021162798 195288408 /nfs/dbraw/zinc/28/84/08/195288408.db2.gz ZWUYICJFQPKXDH-UHFFFAOYSA-N 1 2 456.565 5.696 50 0 JKAALO Cc1ccc(NC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3cccc(F)c3)CC2)c(C)c1 ZINC000021162943 195288521 /nfs/dbraw/zinc/28/85/21/195288521.db2.gz UYAHMRDLJNACCZ-UHFFFAOYSA-N 1 2 456.565 5.696 50 0 JKAALO CCCn1c(CCc2ccc(NS(=O)(=O)c3cc(C)ccc3NC(C)=O)cc2)[nH+]c2ccccc21 ZINC000021357448 195297896 /nfs/dbraw/zinc/29/78/96/195297896.db2.gz POMLDPWRGHOIIM-UHFFFAOYSA-N 1 2 490.629 5.299 50 0 JKAALO O=P1(NC[C@@H](c2cccs2)[NH+]2CCOCC2)C=C(c2ccccc2)OC(c2ccccc2)=C1 ZINC000021487194 195303156 /nfs/dbraw/zinc/30/31/56/195303156.db2.gz DNSCLJHSGOBJRF-QHCPKHFHSA-N 1 2 478.554 6.017 50 0 JKAALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)Nc4cc(C)cc(C)c4)cc3)nc(C)[nH+]2)cc1 ZINC000021795678 195322410 /nfs/dbraw/zinc/32/24/10/195322410.db2.gz JSHQKKVDMDGJGT-UHFFFAOYSA-N 1 2 452.562 6.841 50 0 JKAALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)Nc4cc(C)cc(C)c4)cc3)[nH+]c(C)n2)cc1 ZINC000021795678 195322412 /nfs/dbraw/zinc/32/24/12/195322412.db2.gz JSHQKKVDMDGJGT-UHFFFAOYSA-N 1 2 452.562 6.841 50 0 JKAALO Cc1[nH]c2ccc(NC(=O)c3ccc(Cl)cc3)cc2c1[C@H](Nc1cccc[nH+]1)c1ccccn1 ZINC000021805951 195323777 /nfs/dbraw/zinc/32/37/77/195323777.db2.gz PCUSJYSELWHXLU-AREMUKBSSA-N 1 2 467.960 6.374 50 0 JKAALO O=C(NC1CCCCC1)[C@H](/C(Cl)=C/c1ccccc1)[NH+]1CCC(Cc2ccccc2)CC1 ZINC000057541675 195350793 /nfs/dbraw/zinc/35/07/93/195350793.db2.gz LMKXEKMTOYJLIZ-WOEAYIBMSA-N 1 2 451.054 6.039 50 0 JKAALO CCOC(=O)c1sc2nc(C[N@H+](C)Cc3ccccc3)nc(N(C)Cc3ccccc3)c2c1C ZINC000058450298 195379879 /nfs/dbraw/zinc/37/98/79/195379879.db2.gz PSDLPRZSRJCWJX-UHFFFAOYSA-N 1 2 474.630 5.445 50 0 JKAALO CCOC(=O)c1sc2nc(C[N@@H+](C)Cc3ccccc3)nc(N(C)Cc3ccccc3)c2c1C ZINC000058450298 195379881 /nfs/dbraw/zinc/37/98/81/195379881.db2.gz PSDLPRZSRJCWJX-UHFFFAOYSA-N 1 2 474.630 5.445 50 0 JKAALO O=C(C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1ccc(Oc2ccccc2)cc1 ZINC000058163277 195369799 /nfs/dbraw/zinc/36/97/99/195369799.db2.gz KYYSHDMUXBTSPP-UHFFFAOYSA-N 1 2 455.480 5.258 50 0 JKAALO COc1ccc(-c2nc3ccc(-c4cc(C)ccc4C)cn3c2C[NH+]2CCN(C(=O)C(C)C)CC2)cc1 ZINC000096288686 130033288 /nfs/dbraw/zinc/03/32/88/130033288.db2.gz CGBCJGRKOLRYSR-UHFFFAOYSA-N 1 2 496.655 5.594 50 0 JKAALO CC(C)C(=O)N1CC[NH+](Cc2c(-c3ccc(F)cc3)nc3ccc(-c4cccc(Cl)c4)cn32)CC1 ZINC000096293919 130048580 /nfs/dbraw/zinc/04/85/80/130048580.db2.gz FMLJYRPZFMVIMN-UHFFFAOYSA-N 1 2 491.010 5.761 50 0 JKAALO Cc1cccn2cc(-c3cccc(NC(=O)c4ccc(N5C(=O)[C@H]6CCCC[C@@H]6C5=O)cc4)c3)[nH+]c12 ZINC000096299724 130053586 /nfs/dbraw/zinc/05/35/86/130053586.db2.gz QGFNDUKHEGSZTP-ZEQRLZLVSA-N 1 2 478.552 5.242 50 0 JKAALO CC[C@H](C)c1nc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c(Cc2ccccc2F)c(C)[nH+]1 ZINC000096317059 130059895 /nfs/dbraw/zinc/05/98/95/130059895.db2.gz MUWMCUGMGLIJIB-SFHVURJKSA-N 1 2 464.560 5.130 50 0 JKAALO CCc1[nH+]c(C(C)C)nc(N2CCN(C(=O)C3CCC3)CC2)c1Cc1cccc(C(F)(F)F)c1 ZINC000096317036 130059951 /nfs/dbraw/zinc/05/99/51/130059951.db2.gz BHHXSPCIFTUGSO-UHFFFAOYSA-N 1 2 474.571 5.221 50 0 JKAALO CC[C@H](C)c1nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c(Cc2ccccc2F)c(C)[nH+]1 ZINC000096317061 130060065 /nfs/dbraw/zinc/06/00/65/130060065.db2.gz ZCLQGQFTVBTAMS-SFHVURJKSA-N 1 2 481.015 5.644 50 0 JKAALO Cc1ccc(Cc2c(C)[nH+]c(C3CC3)nc2N2CCN(C(=O)c3ccccc3Cl)CC2)cc1 ZINC000096317168 130060535 /nfs/dbraw/zinc/06/05/35/130060535.db2.gz LHSUWGXZDIBHHO-UHFFFAOYSA-N 1 2 461.009 5.177 50 0 JKAALO Cc1[nH+]c(C(C)C)nc(N2CCN(C(=O)c3cccs3)CC2)c1Cc1c(F)cccc1Cl ZINC000096317359 130060806 /nfs/dbraw/zinc/06/08/06/130060806.db2.gz YPPNZCRWROXFSF-UHFFFAOYSA-N 1 2 473.017 5.316 50 0 JKAALO Cc1[nH+]c(C2CC2)nc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1Cc1c(F)cccc1Cl ZINC000096317344 130060879 /nfs/dbraw/zinc/06/08/79/130060879.db2.gz PEHXPOVPZHZXCI-UHFFFAOYSA-N 1 2 482.962 5.147 50 0 JKAALO Cc1[nH+]c(CC(C)C)nc(N2CCN(C(=O)CC(C)C)CC2)c1Cc1c(F)cccc1Cl ZINC000096317391 130061248 /nfs/dbraw/zinc/06/12/48/130061248.db2.gz WDMYVIFDVLNPDS-UHFFFAOYSA-N 1 2 461.025 5.062 50 0 JKAALO CCc1[nH+]c(CC(C)C)nc(N2CCN(C(=O)C3CCC3)CC2)c1Cc1c(F)cccc1Cl ZINC000096317548 130061336 /nfs/dbraw/zinc/06/13/36/130061336.db2.gz OTYOMGJKEMZFOC-UHFFFAOYSA-N 1 2 473.036 5.070 50 0 JKAALO Cc1nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c(Cc2ccc(F)cc2)c(C(C)C)[nH+]1 ZINC000096317692 130062045 /nfs/dbraw/zinc/06/20/45/130062045.db2.gz XPZGUOVQAGHJLR-UHFFFAOYSA-N 1 2 466.988 5.254 50 0 JKAALO Cc1[nH+]c(CC(C)C)nc(N2CCN(C(=O)NC(C)(C)C)CC2)c1Cc1ccc(Cl)cc1Cl ZINC000096317761 130062058 /nfs/dbraw/zinc/06/20/58/130062058.db2.gz ACGALWWXPKLZBZ-UHFFFAOYSA-N 1 2 492.495 5.511 50 0 JKAALO Cc1nc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c(Cc2c(F)cccc2Cl)c(C(C)C)[nH+]1 ZINC000096317864 130062663 /nfs/dbraw/zinc/06/26/63/130062663.db2.gz MKLNMVNNYCIRAM-UHFFFAOYSA-N 1 2 484.978 5.393 50 0 JKAALO COc1ccc(/C=C2/N=C(SCc3cn4cccc(C)c4[nH+]3)N(c3cccc(OC)c3)C2=O)cc1 ZINC000096401083 130078159 /nfs/dbraw/zinc/07/81/59/130078159.db2.gz DBRFSVWTXUEYSA-ZVHZXABRSA-N 1 2 484.581 5.337 50 0 JKAALO CC(=O)c1ccc(NC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3cccc(F)c3)CC2)cc1 ZINC000020382704 518357675 /nfs/dbraw/zinc/35/76/75/518357675.db2.gz RPTUHXGGUFPLPD-UHFFFAOYSA-N 1 2 470.548 5.281 50 0 JKAALO CC(C)CNC(=O)c1ccc(CSc2nc(N(C)Cc3ccccc3)cc(C(C)C)[nH+]2)cc1 ZINC000036049781 519741498 /nfs/dbraw/zinc/74/14/98/519741498.db2.gz DDEGLVSXEBTRMU-UHFFFAOYSA-N 1 2 462.663 5.915 50 0 JKAALO CC(C)CNC(=O)c1ccc(CSc2nc(N(C)C3CCCCC3)cc(C(C)C)[nH+]2)cc1 ZINC000036051525 519741534 /nfs/dbraw/zinc/74/15/34/519741534.db2.gz NDKTULJNYBNONJ-UHFFFAOYSA-N 1 2 454.684 6.047 50 0 JKAALO CC(C)c1cc(C(=O)N[C@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)c2cnn(C(C)C)c2n1 ZINC000021601013 519832638 /nfs/dbraw/zinc/83/26/38/519832638.db2.gz LDZMEPNGPYMXQK-NRFANRHFSA-N 1 2 450.974 5.042 50 0 JKAALO CCOC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(CC)nn(-c2ccc(F)cc2)c1Oc1ccccc1 ZINC000036303428 520154483 /nfs/dbraw/zinc/15/44/83/520154483.db2.gz RHGBSHIYHJTHOF-HSZRJFAPSA-N 1 2 493.579 5.359 50 0 JKAALO CCOC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(CC)nn(-c2ccc(F)cc2)c1Oc1ccccc1 ZINC000036303428 520154489 /nfs/dbraw/zinc/15/44/89/520154489.db2.gz RHGBSHIYHJTHOF-HSZRJFAPSA-N 1 2 493.579 5.359 50 0 JKAALO CCOC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1 ZINC000036304740 520154661 /nfs/dbraw/zinc/15/46/61/520154661.db2.gz YWVOSPYCUDIGOJ-XMMPIXPASA-N 1 2 475.589 5.274 50 0 JKAALO CCOC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1 ZINC000036304740 520154670 /nfs/dbraw/zinc/15/46/70/520154670.db2.gz YWVOSPYCUDIGOJ-XMMPIXPASA-N 1 2 475.589 5.274 50 0 JKAALO CCOC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F ZINC000036304080 520155321 /nfs/dbraw/zinc/15/53/21/520155321.db2.gz RZXBSNCIVDRVDW-JOCHJYFZSA-N 1 2 497.542 5.244 50 0 JKAALO CCOC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F ZINC000036304080 520155328 /nfs/dbraw/zinc/15/53/28/520155328.db2.gz RZXBSNCIVDRVDW-JOCHJYFZSA-N 1 2 497.542 5.244 50 0 JKAALO CCCOc1c(Cl)cc(C(=O)N[C@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)cc1OCC ZINC000016262344 520293977 /nfs/dbraw/zinc/29/39/77/520293977.db2.gz PTXDXPIKEPIOID-FQEVSTJZSA-N 1 2 462.377 5.434 50 0 JKAALO CCCCCc1ccc(C(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3ccc(C)cc3)CC2)cc1 ZINC000033595741 520323313 /nfs/dbraw/zinc/32/33/13/520323313.db2.gz IPRSTORXKCJMOP-UHFFFAOYSA-N 1 2 470.661 5.688 50 0 JKAALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)C(c4ccccc4)c4ccccc4)cc3n2)cc1 ZINC000004122923 520880627 /nfs/dbraw/zinc/88/06/27/520880627.db2.gz PNKBPGWITXPKRR-UHFFFAOYSA-N 1 2 489.623 6.346 50 0 JKAALO CCCCOc1ccc(S(=O)(=O)Nc2ccc(Nc3nc(N4CCCC4)cc(C)[nH+]3)cc2)cc1 ZINC000033078175 520892200 /nfs/dbraw/zinc/89/22/00/520892200.db2.gz JPYZMFOFEAIPOB-UHFFFAOYSA-N 1 2 481.622 5.109 50 0 JKAALO CCOC(=O)N1CC[NH+]([C@H](c2c(C)c(C)sc2NC(=O)c2cccs2)c2ccccc2)CC1 ZINC000038546806 520959115 /nfs/dbraw/zinc/95/91/15/520959115.db2.gz XJKLJVOHVCHOQW-QFIPXVFZSA-N 1 2 483.659 5.542 50 0 JKAALO CCOC(=O)N1CC[NH+]([C@H](c2cccs2)c2c(C)c(C)sc2NC(=O)c2cccs2)CC1 ZINC000038546825 520959563 /nfs/dbraw/zinc/95/95/63/520959563.db2.gz KANLTDQGOYQWDE-HXUWFJFHSA-N 1 2 489.688 5.604 50 0 JKAALO CCOc1ccc(CNC(=O)c2ccc3cc[nH+]c(N4CCN(c5ccc(F)cc5)CC4)c3c2)cc1 ZINC000065002294 520998026 /nfs/dbraw/zinc/99/80/26/520998026.db2.gz HETQVSVVHQISBK-UHFFFAOYSA-N 1 2 484.575 5.029 50 0 JKAALO CC[N@H+](CCCNC(=O)c1cc(Nc2ccc(OC)cc2OC)nc2ccccc21)c1cccc(C)c1 ZINC000008595329 521018917 /nfs/dbraw/zinc/01/89/17/521018917.db2.gz GNPJWORYIWEGMP-UHFFFAOYSA-N 1 2 498.627 5.950 50 0 aggregator JKAALO CC[N@@H+](CCCNC(=O)c1cc(Nc2ccc(OC)cc2OC)nc2ccccc21)c1cccc(C)c1 ZINC000008595329 521018923 /nfs/dbraw/zinc/01/89/23/521018923.db2.gz GNPJWORYIWEGMP-UHFFFAOYSA-N 1 2 498.627 5.950 50 0 aggregator JKAALO CCOc1ccc([C@@H](C2Sc3nc(C)nn3C2=O)[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000022626401 521231848 /nfs/dbraw/zinc/23/18/48/521231848.db2.gz FNBNPADASLEPQY-QHCPKHFHSA-N 1 2 462.619 5.248 50 0 JKAALO COc1c(C)c[nH+]c(COc2cc(C(F)(F)F)c3c(C)nn(-c4ccc(C)cc4)c3n2)c1C ZINC000045995429 521815206 /nfs/dbraw/zinc/81/52/06/521815206.db2.gz LBWNEIBXUGMRGY-UHFFFAOYSA-N 1 2 456.468 5.656 50 0 JKAALO COc1c2c(cc3c1[C@@H](CC(=O)c1cc4c(cc1C)C(C)(C)[C@H](C)CC4(C)C)[N@H+](C)CC3)OCO2 ZINC000033348729 521889066 /nfs/dbraw/zinc/88/90/66/521889066.db2.gz BHGMUXZBNIUQAD-WZONZLPQSA-N 1 2 477.645 6.129 50 0 biogenic JKAALO COc1c2c(cc3c1[C@@H](CC(=O)c1cc4c(cc1C)C(C)(C)[C@H](C)CC4(C)C)[N@@H+](C)CC3)OCO2 ZINC000033348729 521889074 /nfs/dbraw/zinc/88/90/74/521889074.db2.gz BHGMUXZBNIUQAD-WZONZLPQSA-N 1 2 477.645 6.129 50 0 biogenic JKAALO COc1cc(/C=C(\NC(=O)c2ccccc2)c2[nH]c3c([nH+]2)c(C)c(C)c(C)c3C)cc(OC)c1OC ZINC000008648192 521927094 /nfs/dbraw/zinc/92/70/94/521927094.db2.gz FRPUVLZVGUCFOQ-XKZIYDEJSA-N 1 2 485.584 5.750 50 0 JKAALO CC[C@@H](C)c1ccccc1OC[C@@H](O)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022836251 522436809 /nfs/dbraw/zinc/43/68/09/522436809.db2.gz WARWMTJSACPRBM-SQHAQQRYSA-N 1 2 458.646 5.347 50 0 JKAALO COc1cc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccc(Cl)cc2)c(OC)cc1C ZINC000016268181 522645696 /nfs/dbraw/zinc/64/56/96/522645696.db2.gz MZDSFFFYYHQGFQ-VWLOTQADSA-N 1 2 488.975 5.943 50 0 JKAALO COc1cc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccc(Cl)cc2)c(OC)cc1C ZINC000016268178 522646427 /nfs/dbraw/zinc/64/64/27/522646427.db2.gz MZDSFFFYYHQGFQ-RUZDIDTESA-N 1 2 488.975 5.943 50 0 JKAALO COc1cc(NC(=O)Nc2ccc(Nc3cc(Nc4ccc(C)cc4)[nH+]c(C)n3)cc2)cc(OC)c1 ZINC000033318625 522703552 /nfs/dbraw/zinc/70/35/52/522703552.db2.gz JAKMZTMDDGRSRR-UHFFFAOYSA-N 1 2 484.560 6.242 50 0 JKAALO COc1cc(NC(=O)Nc2ccc(Nc3cc(Nc4ccc(C)cc4)nc(C)[nH+]3)cc2)cc(OC)c1 ZINC000033318625 522703559 /nfs/dbraw/zinc/70/35/59/522703559.db2.gz JAKMZTMDDGRSRR-UHFFFAOYSA-N 1 2 484.560 6.242 50 0 JKAALO COc1cc(OCc2ccccc2)ccc1C[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000008618304 522892331 /nfs/dbraw/zinc/89/23/31/522892331.db2.gz MTTPCDJLTMIOSJ-UHFFFAOYSA-N 1 2 457.496 5.010 50 0 JKAALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccccc3OC(F)(F)F)cc1)=[NH+]CC2 ZINC000033682631 523022448 /nfs/dbraw/zinc/02/24/48/523022448.db2.gz ZDMNALRSWSONHC-UHFFFAOYSA-N 1 2 499.489 5.834 50 0 JKAALO COc1ccc(-c2c(C)n[nH]c2-c2ccc(OCC[NH+]3CCN(c4ccccc4)CC3)c(C)c2O)cc1 ZINC000047284531 523076598 /nfs/dbraw/zinc/07/65/98/523076598.db2.gz NYKVZZGALJPHQD-UHFFFAOYSA-N 1 2 498.627 5.276 50 0 JKAALO COc1ccc(-c2cc(C(=O)N[C@@H](C)[C@@H](c3ccccc3)[NH+]3CCOCC3)c3ccccc3n2)cc1 ZINC000012498022 523097845 /nfs/dbraw/zinc/09/78/45/523097845.db2.gz RCYAFWVMSAOCSP-LGGPFLRQSA-N 1 2 481.596 5.102 50 0 JKAALO CCn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1 ZINC000021664268 523183984 /nfs/dbraw/zinc/18/39/84/523183984.db2.gz UPQDXIVCQSHJLI-UHFFFAOYSA-N 1 2 487.669 6.690 50 0 JKAALO CCn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000021664262 523283943 /nfs/dbraw/zinc/28/39/43/523283943.db2.gz SLCTZWDLFPPYHU-UHFFFAOYSA-N 1 2 484.419 5.405 50 0 JKAALO CC[C@@H]1Oc2ccc(Cl)cc2N(CC(=O)Nc2cccc(CCc3[nH]c4ccccc4[nH+]3)c2)C1=O ZINC000021886249 523605407 /nfs/dbraw/zinc/60/54/07/523605407.db2.gz ZZBBIGICEXVAJJ-QHCPKHFHSA-N 1 2 488.975 5.144 50 0 JKAALO Cn1c(CSc2nc3ccccc3s2)nn(C[N@H+](C)[C@H]2CCc3ccccc32)c1=S ZINC000022758016 523621047 /nfs/dbraw/zinc/62/10/47/523621047.db2.gz MDJIFDOPTVMWRE-SFHVURJKSA-N 1 2 453.662 5.430 50 0 JKAALO Cn1c(CSc2nc3ccccc3s2)nn(C[N@@H+](C)[C@H]2CCc3ccccc32)c1=S ZINC000022758016 523621056 /nfs/dbraw/zinc/62/10/56/523621056.db2.gz MDJIFDOPTVMWRE-SFHVURJKSA-N 1 2 453.662 5.430 50 0 JKAALO COCCN(Cc1cc2ccc(OC)cc2[nH+]c1N(C)C)C(=O)C(c1ccccc1)c1ccccc1 ZINC000014985393 523742045 /nfs/dbraw/zinc/74/20/45/523742045.db2.gz ZRYZSWNTQFDXIZ-UHFFFAOYSA-N 1 2 483.612 5.117 50 0 JKAALO CCc1cc(N(C)C2CCCCC2)nc(SCc2ccc(C(=O)NC[C@@H]3CCCO3)cc2)[nH+]1 ZINC000036028435 523788408 /nfs/dbraw/zinc/78/84/08/523788408.db2.gz LHNUFJACQHCBKZ-QHCPKHFHSA-N 1 2 468.667 5.009 50 0 JKAALO COc1ccc(C2=NN(C(=O)C[N@@H+]3CCc4ccccc4C3)[C@@H](c3ccc(C)cc3C)C2)cc1 ZINC000036345766 523876592 /nfs/dbraw/zinc/87/65/92/523876592.db2.gz GKQREQHPEMKIIX-MUUNZHRXSA-N 1 2 453.586 5.048 50 0 JKAALO COc1ccc(C2=NN(C(=O)C[N@H+]3CCc4ccccc4C3)[C@@H](c3ccc(C)cc3C)C2)cc1 ZINC000036345766 523876597 /nfs/dbraw/zinc/87/65/97/523876597.db2.gz GKQREQHPEMKIIX-MUUNZHRXSA-N 1 2 453.586 5.048 50 0 JKAALO CC[C@H](C)[N@H+](Cc1nc(C(=O)NCc2ccc(F)cc2)co1)Cc1ccc(C(C)(C)C)cc1 ZINC000036063857 523944264 /nfs/dbraw/zinc/94/42/64/523944264.db2.gz YLGKEVSUAGJNEE-IBGZPJMESA-N 1 2 451.586 5.842 50 0 JKAALO CC[C@H](C)[N@@H+](Cc1nc(C(=O)NCc2ccc(F)cc2)co1)Cc1ccc(C(C)(C)C)cc1 ZINC000036063857 523944269 /nfs/dbraw/zinc/94/42/69/523944269.db2.gz YLGKEVSUAGJNEE-IBGZPJMESA-N 1 2 451.586 5.842 50 0 JKAALO CCc1ccc(N(C(C)=O)c2nc(CN3CC[NH+](Cc4nc5ccccc5s4)CC3)cs2)cc1 ZINC000022780856 523957213 /nfs/dbraw/zinc/95/72/13/523957213.db2.gz ZHUKEAFRLYBWEK-UHFFFAOYSA-N 1 2 491.686 5.318 50 0 JKAALO COc1ccc(C[N@@H+]2CCOc3ccc([C@@](C)(O)COc4ccccc4)cc3C2)c(Cl)c1OC ZINC000014953543 524035287 /nfs/dbraw/zinc/03/52/87/524035287.db2.gz UHBVLAAXRORQGU-MHZLTWQESA-N 1 2 483.992 5.038 50 0 JKAALO COc1ccc(C[N@H+]2CCOc3ccc([C@@](C)(O)COc4ccccc4)cc3C2)c(Cl)c1OC ZINC000014953543 524035290 /nfs/dbraw/zinc/03/52/90/524035290.db2.gz UHBVLAAXRORQGU-MHZLTWQESA-N 1 2 483.992 5.038 50 0 JKAALO COc1ccc(C[N@@H+]2CCOc3ccc([C@H](O)Cc4ccccc4)cc3C2)c(Cl)c1OC ZINC000014986930 524035601 /nfs/dbraw/zinc/03/56/01/524035601.db2.gz AJUBIPMDWXZTQX-JOCHJYFZSA-N 1 2 453.966 5.028 50 0 JKAALO COc1ccc(C[N@H+]2CCOc3ccc([C@H](O)Cc4ccccc4)cc3C2)c(Cl)c1OC ZINC000014986930 524035603 /nfs/dbraw/zinc/03/56/03/524035603.db2.gz AJUBIPMDWXZTQX-JOCHJYFZSA-N 1 2 453.966 5.028 50 0 JKAALO Cc1ccc(C)c(C[N@@H+](Cc2nc(C(=O)N(C)Cc3ccccc3)co2)[C@H](C)c2ccccc2)c1 ZINC000036073441 524098686 /nfs/dbraw/zinc/09/86/86/524098686.db2.gz WZNGYQCYVIKVIO-XMMPIXPASA-N 1 2 467.613 6.327 50 0 JKAALO Cc1ccc(C)c(C[N@H+](Cc2nc(C(=O)N(C)Cc3ccccc3)co2)[C@H](C)c2ccccc2)c1 ZINC000036073441 524098697 /nfs/dbraw/zinc/09/86/97/524098697.db2.gz WZNGYQCYVIKVIO-XMMPIXPASA-N 1 2 467.613 6.327 50 0 JKAALO Cc1ccc(C)c(C[N@@H+](Cc2nc(C(=O)NCc3ccccc3)co2)[C@H](C)c2ccccc2)c1 ZINC000036073419 524099433 /nfs/dbraw/zinc/09/94/33/524099433.db2.gz QSXIHYHRUIRDNC-HSZRJFAPSA-N 1 2 453.586 5.985 50 0 JKAALO Cc1ccc(C)c(C[N@H+](Cc2nc(C(=O)NCc3ccccc3)co2)[C@H](C)c2ccccc2)c1 ZINC000036073419 524099441 /nfs/dbraw/zinc/09/94/41/524099441.db2.gz QSXIHYHRUIRDNC-HSZRJFAPSA-N 1 2 453.586 5.985 50 0 JKAALO Cc1ccc(C[N@H+](Cc2nc(C(=O)N[C@@H](C)c3ccccc3)co2)Cc2ccccc2)c(C)c1 ZINC000036082907 524421717 /nfs/dbraw/zinc/42/17/17/524421717.db2.gz GYQVKIZOGMBHJX-QHCPKHFHSA-N 1 2 453.586 5.985 50 0 JKAALO Cc1ccc(C[N@@H+](Cc2nc(C(=O)N[C@@H](C)c3ccccc3)co2)Cc2ccccc2)c(C)c1 ZINC000036082907 524421728 /nfs/dbraw/zinc/42/17/28/524421728.db2.gz GYQVKIZOGMBHJX-QHCPKHFHSA-N 1 2 453.586 5.985 50 0 JKAALO Cc1ccc(C[N@@H+](Cc2nc(C(=O)NCCc3ccccn3)co2)[C@@H](C)c2ccccc2)c(C)c1 ZINC000036073560 524422093 /nfs/dbraw/zinc/42/20/93/524422093.db2.gz SODOCOMLZDGDKG-QHCPKHFHSA-N 1 2 468.601 5.422 50 0 JKAALO Cc1ccc(C[N@H+](Cc2nc(C(=O)NCCc3ccccn3)co2)[C@@H](C)c2ccccc2)c(C)c1 ZINC000036073560 524422097 /nfs/dbraw/zinc/42/20/97/524422097.db2.gz SODOCOMLZDGDKG-QHCPKHFHSA-N 1 2 468.601 5.422 50 0 JKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)NCCc3ccccc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023329459 524446098 /nfs/dbraw/zinc/44/60/98/524446098.db2.gz QYINUVCKPOQNQZ-NDEPHWFRSA-N 1 2 492.063 5.476 50 0 JKAALO C[C@@H](CNC(=O)C(c1ccccc1)c1ccccc1)Oc1cccc(C[N@H+](C)Cc2cscn2)c1 ZINC000014882245 524640955 /nfs/dbraw/zinc/64/09/55/524640955.db2.gz MYFYMGYDTRHSTK-QFIPXVFZSA-N 1 2 485.653 5.491 50 0 JKAALO C[C@@H](CNC(=O)C(c1ccccc1)c1ccccc1)Oc1cccc(C[N@@H+](C)Cc2cscn2)c1 ZINC000014882245 524640967 /nfs/dbraw/zinc/64/09/67/524640967.db2.gz MYFYMGYDTRHSTK-QFIPXVFZSA-N 1 2 485.653 5.491 50 0 JKAALO COc1ccccc1Oc1c(C[N@@H+](Cc2ccco2)C[C@@H](O)C(C)C)c(C)nn1-c1ccccc1 ZINC000036304391 524695209 /nfs/dbraw/zinc/69/52/09/524695209.db2.gz FWRKZPXJIWGGAR-RUZDIDTESA-N 1 2 475.589 5.594 50 0 JKAALO COc1ccccc1Oc1c(C[N@H+](Cc2ccco2)C[C@@H](O)C(C)C)c(C)nn1-c1ccccc1 ZINC000036304391 524695218 /nfs/dbraw/zinc/69/52/18/524695218.db2.gz FWRKZPXJIWGGAR-RUZDIDTESA-N 1 2 475.589 5.594 50 0 JKAALO Cc1ccc(F)cc1S(=O)(=O)Nc1ccc(Nc2cc(NC3CCCCC3)[nH+]c(C)n2)cc1 ZINC000033326935 524873719 /nfs/dbraw/zinc/87/37/19/524873719.db2.gz QBUMJEZLFZLXBJ-UHFFFAOYSA-N 1 2 469.586 5.522 50 0 JKAALO Cc1ccccc1-c1cc2c(c(O[C@@H]3CCOC3)c1)OCC[N@H+](Cc1cc(F)ccc1F)C2 ZINC000014964234 525004065 /nfs/dbraw/zinc/00/40/65/525004065.db2.gz SYAZSPVUEVNCAF-HSZRJFAPSA-N 1 2 451.513 5.503 50 0 JKAALO Cc1ccccc1-c1cc2c(c(O[C@@H]3CCOC3)c1)OCC[N@@H+](Cc1cc(F)ccc1F)C2 ZINC000014964234 525004072 /nfs/dbraw/zinc/00/40/72/525004072.db2.gz SYAZSPVUEVNCAF-HSZRJFAPSA-N 1 2 451.513 5.503 50 0 JKAALO COc1ccc([C@@H]2Nc3[nH+]c4ccccc4n3C(C)=C2C(=O)Nc2ccc(C)cc2C)c(OC)c1 ZINC000016284917 525269014 /nfs/dbraw/zinc/26/90/14/525269014.db2.gz HHEIPITVBDKVRB-SANMLTNESA-N 1 2 468.557 5.707 50 0 JKAALO Cc1[nH]c2ccc(NC(=O)c3ccccc3Cl)cc2c1[C@H](Nc1cccc[nH+]1)c1ccccn1 ZINC000021659659 525430900 /nfs/dbraw/zinc/43/09/00/525430900.db2.gz KUQVIXSKSURTKH-AREMUKBSSA-N 1 2 467.960 6.374 50 0 JKAALO Cc1[nH]c2ccc(NC(=O)c3ccc(F)cc3)cc2c1[C@H](Nc1cccc[nH+]1)c1ccccn1 ZINC000021805776 525431617 /nfs/dbraw/zinc/43/16/17/525431617.db2.gz NEOZKOADJAMLMK-AREMUKBSSA-N 1 2 451.505 5.859 50 0 JKAALO Cc1[nH]c2ccccc2c1C(=O)CN1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000020444505 525432917 /nfs/dbraw/zinc/43/29/17/525432917.db2.gz MSYHDGMHUCEXDM-NDEPHWFRSA-N 1 2 458.005 5.720 50 0 JKAALO Cc1ccc(Oc2nccnc2Sc2ccccc2C(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000033289218 525480514 /nfs/dbraw/zinc/48/05/14/525480514.db2.gz ONZYKVGVJJJOJE-UHFFFAOYSA-N 1 2 483.597 5.086 50 0 JKAALO COc1ccc2c(c1)CCc1c(C(=O)Nc3ccc(CCc4[nH+]c5ccccc5n4C)cc3)n[nH]c1-2 ZINC000045901816 525534865 /nfs/dbraw/zinc/53/48/65/525534865.db2.gz PNIXTZIBAOEPAG-UHFFFAOYSA-N 1 2 477.568 5.108 50 0 JKAALO COc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)c3ccc(C)s3)c(N3CCCC3)[nH+]c2c1 ZINC000014996277 525625980 /nfs/dbraw/zinc/62/59/80/525625980.db2.gz HFQLKRYUAKOJHG-QFIPXVFZSA-N 1 2 465.619 5.035 50 0 JKAALO COc1ccc2cc(CN(C(=O)c3csc(C)n3)C3CC3)c(N(C)Cc3csc(C)n3)[nH+]c2c1 ZINC000020451316 525626233 /nfs/dbraw/zinc/62/62/33/525626233.db2.gz ZHEPOAKSHMHDQL-UHFFFAOYSA-N 1 2 493.658 5.214 50 0 JKAALO Cc1ccc(S(=O)(=O)c2nc(N3c4ccc(C)cc4[C@H]4C[N@H+](C)CC[C@H]43)sc2Cl)cc1 ZINC000006199025 525633853 /nfs/dbraw/zinc/63/38/53/525633853.db2.gz ORCHBKUCQKIDSA-UYAOXDASSA-N 1 2 474.051 5.186 50 0 JKAALO Cc1ccc(S(=O)(=O)c2nc(N3c4ccc(C)cc4[C@H]4C[N@@H+](C)CC[C@H]43)sc2Cl)cc1 ZINC000006199025 525633866 /nfs/dbraw/zinc/63/38/66/525633866.db2.gz ORCHBKUCQKIDSA-UYAOXDASSA-N 1 2 474.051 5.186 50 0 JKAALO Cc1cc2[nH+]c(Cc3ccc(F)cc3)n([C@@H](C(=O)N(C)Cc3ccccc3)c3ccccc3)c2cc1C ZINC000037396697 525677922 /nfs/dbraw/zinc/67/79/22/525677922.db2.gz AJYNHJHFDSAKRN-WJOKGBTCSA-N 1 2 491.610 6.631 50 0 JKAALO Cc1c(C[N@@H+]2CCOc3c(O)cc(-c4cccc5c4Oc4ccccc4S5)cc3C2)cnn1C ZINC000014988730 525710127 /nfs/dbraw/zinc/71/01/27/525710127.db2.gz JKHHIZNCUKRWEE-UHFFFAOYSA-N 1 2 471.582 5.753 50 0 JKAALO Cc1c(C[N@H+]2CCOc3c(O)cc(-c4cccc5c4Oc4ccccc4S5)cc3C2)cnn1C ZINC000014988730 525710138 /nfs/dbraw/zinc/71/01/38/525710138.db2.gz JKHHIZNCUKRWEE-UHFFFAOYSA-N 1 2 471.582 5.753 50 0 JKAALO Cc1ccc(-c2cn3c([nH+]c(-c4ccccc4)c3-c3ccccc3)n2CCc2ccccc2)cc1 ZINC000012461973 525768193 /nfs/dbraw/zinc/76/81/93/525768193.db2.gz SJKRZBWRNNQZMO-UHFFFAOYSA-N 1 2 453.589 7.688 50 0 JKAALO COc1cccc(C[N@H+](Cc2nc(C(=O)N(C)Cc3ccccc3)co2)[C@H](C)c2ccccc2)c1 ZINC000036073559 525923738 /nfs/dbraw/zinc/92/37/38/525923738.db2.gz NZDJIANFEQPXGM-JOCHJYFZSA-N 1 2 469.585 5.719 50 0 JKAALO COc1cccc(C[N@@H+](Cc2nc(C(=O)N(C)Cc3ccccc3)co2)[C@H](C)c2ccccc2)c1 ZINC000036073559 525923745 /nfs/dbraw/zinc/92/37/45/525923745.db2.gz NZDJIANFEQPXGM-JOCHJYFZSA-N 1 2 469.585 5.719 50 0 JKAALO COc1cccc(C[NH+]2CCN(C(=O)c3cc(-c4ccccc4Cl)nc4ccccc43)CC2)c1 ZINC000016392150 525944326 /nfs/dbraw/zinc/94/43/26/525944326.db2.gz GJIXUPOUAIEJJU-UHFFFAOYSA-N 1 2 471.988 5.522 50 0 JKAALO Cc1c2cc(Cl)ccc2sc1S(=O)(=O)N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000020432031 525953091 /nfs/dbraw/zinc/95/30/91/525953091.db2.gz YLIAPEOBNAFXOX-UHFFFAOYSA-N 1 2 495.069 5.939 50 0 JKAALO CSc1ccc(C[N@H+](C)Cc2nnc(SCc3ccccc3C)n2C[C@@H]2CCCO2)cc1 ZINC000014979463 525987033 /nfs/dbraw/zinc/98/70/33/525987033.db2.gz FLJMIABZNJIWEN-QFIPXVFZSA-N 1 2 468.692 5.412 50 0 JKAALO CSc1ccc(C[N@@H+](C)Cc2nnc(SCc3ccccc3C)n2C[C@@H]2CCCO2)cc1 ZINC000014979463 525987042 /nfs/dbraw/zinc/98/70/42/525987042.db2.gz FLJMIABZNJIWEN-QFIPXVFZSA-N 1 2 468.692 5.412 50 0 JKAALO Cc1cc(-c2nnc(CN3CC[NH+](C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)o2)c(C)o1 ZINC000022787315 526058228 /nfs/dbraw/zinc/05/82/28/526058228.db2.gz GBLJTAAJIDIOTP-UHFFFAOYSA-N 1 2 464.516 5.132 50 0 JKAALO C[C@@H](c1ccccc1)[N@H+](Cc1nc(C(=O)NC[C@@H]2CCCO2)co1)Cc1ccc(C(C)(C)C)cc1 ZINC000036063902 526089912 /nfs/dbraw/zinc/08/99/12/526089912.db2.gz VZANPVKPPBWVTL-OFVILXPXSA-N 1 2 475.633 5.644 50 0 JKAALO C[C@@H](c1ccccc1)[N@@H+](Cc1nc(C(=O)NC[C@@H]2CCCO2)co1)Cc1ccc(C(C)(C)C)cc1 ZINC000036063902 526089918 /nfs/dbraw/zinc/08/99/18/526089918.db2.gz VZANPVKPPBWVTL-OFVILXPXSA-N 1 2 475.633 5.644 50 0 JKAALO C[C@H](c1ccccc1)N(Cc1nc(C(=O)N2CC[NH+](C)CC2)co1)Cc1ccc(Cl)cc1Cl ZINC000036073403 526095095 /nfs/dbraw/zinc/09/50/95/526095095.db2.gz YAWWGUXMJYAPAB-GOSISDBHSA-N 1 2 487.431 5.132 50 0 JKAALO C[C@@H](c1nnc(SCC(=O)Nc2ccccc2Cc2ccccc2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000012517189 526187301 /nfs/dbraw/zinc/18/73/01/526187301.db2.gz MBFSQJOUETVCCG-IBGZPJMESA-N 1 2 489.620 5.351 50 0 JKAALO Cc1ccc2nc(-c3ccc(NC(=O)CN4CC[NH+](Cc5ccccc5Cl)CC4)cc3)sc2c1 ZINC000020407804 526240864 /nfs/dbraw/zinc/24/08/64/526240864.db2.gz UCLKIIIIWNCWBA-UHFFFAOYSA-N 1 2 491.060 5.681 50 0 JKAALO Oc1cc(-c2nc3ccccc3s2)cc2c1OCC[N@H+](Cc1ccc(C(F)(F)F)cc1)C2 ZINC000014987302 526333174 /nfs/dbraw/zinc/33/31/74/526333174.db2.gz MMKRRQUHLAMGPO-UHFFFAOYSA-N 1 2 456.489 6.082 50 0 JKAALO Oc1cc(-c2nc3ccccc3s2)cc2c1OCC[N@@H+](Cc1ccc(C(F)(F)F)cc1)C2 ZINC000014987302 526333177 /nfs/dbraw/zinc/33/31/77/526333177.db2.gz MMKRRQUHLAMGPO-UHFFFAOYSA-N 1 2 456.489 6.082 50 0 JKAALO O=C(CCC1CCCC1)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000022663276 526402106 /nfs/dbraw/zinc/40/21/06/526402106.db2.gz BXJUAELWDLBJRK-AREMUKBSSA-N 1 2 491.022 5.991 50 0 JKAALO Fc1ccccc1[C@H]1C2=C([NH+]=C3N=CNN31)c1ccccc1O[C@H]2c1cccc(Br)c1 ZINC000002255264 526418585 /nfs/dbraw/zinc/41/85/85/526418585.db2.gz PZLAQUPOYSUPAB-GOTSBHOMSA-N 1 2 475.321 5.392 50 0 JKAALO Cc1nc(-c2ccccn2)nc(N2CCC[N@H+](Cc3ccc(Cl)cc3Cl)CC2)c1Cl ZINC000008616763 526609349 /nfs/dbraw/zinc/60/93/49/526609349.db2.gz RCMXJIVTHOLDNJ-UHFFFAOYSA-N 1 2 462.812 5.520 50 0 JKAALO Cc1nc(-c2ccccn2)nc(N2CCC[N@@H+](Cc3ccc(Cl)cc3Cl)CC2)c1Cl ZINC000008616763 526609355 /nfs/dbraw/zinc/60/93/55/526609355.db2.gz RCMXJIVTHOLDNJ-UHFFFAOYSA-N 1 2 462.812 5.520 50 0 JKAALO O=C(NCc1ccc(F)cc1Cl)c1ccc2cc[nH+]c(N3CCN(c4ccccc4F)CC3)c2c1 ZINC000065002412 526675332 /nfs/dbraw/zinc/67/53/32/526675332.db2.gz AMICYLMLMKNWLM-UHFFFAOYSA-N 1 2 492.957 5.423 50 0 JKAALO O=C(NCc1cccc(Cl)c1)c1ccc2cc[nH+]c(N3CCN(c4ccc(F)cc4)CC3)c2c1 ZINC000065002198 526715559 /nfs/dbraw/zinc/71/55/59/526715559.db2.gz GPLBLWYAYLMIBO-UHFFFAOYSA-N 1 2 474.967 5.284 50 0 JKAALO Cc1oc(-c2cccc(C)c2)nc1CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccc(F)cc1)CC2 ZINC000033287182 526733286 /nfs/dbraw/zinc/73/32/86/526733286.db2.gz CTUHUCAIGKZGEZ-UHFFFAOYSA-N 1 2 476.577 5.444 50 0 JKAALO Cc1oc(-c2cccc(C)c2)nc1CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000033287182 526733292 /nfs/dbraw/zinc/73/32/92/526733292.db2.gz CTUHUCAIGKZGEZ-UHFFFAOYSA-N 1 2 476.577 5.444 50 0 JKAALO Cc1oc(-c2ccccc2)nc1CSc1nnc(C[NH+]2CCCCC2)n1-c1ccc(F)cc1 ZINC000012254395 526741545 /nfs/dbraw/zinc/74/15/45/526741545.db2.gz CBNJQUQYMOIIIW-UHFFFAOYSA-N 1 2 463.582 5.648 50 0 JKAALO Cc1oc(-c2ccccc2Cl)nc1CN1CC[NH+](Cc2cc(=O)oc3cc(C)ccc23)CC1 ZINC000020407884 526742803 /nfs/dbraw/zinc/74/28/03/526742803.db2.gz BNCAHVKQKBGTAS-UHFFFAOYSA-N 1 2 463.965 5.036 50 0 JKAALO O=C(c1ccccc1C(F)(F)F)N1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2)CC1 ZINC000033106728 526801383 /nfs/dbraw/zinc/80/13/83/526801383.db2.gz SFXXNBCRNVRSSK-UHFFFAOYSA-N 1 2 464.491 5.066 50 0 JKAALO O=C(c1ccccn1)N([C@@H](Cc1ccccc1)C1CC[NH+](Cc2c(F)ccc(F)c2F)CC1)C1CC1 ZINC000012206470 526814259 /nfs/dbraw/zinc/81/42/59/526814259.db2.gz FMPMJVGRKQLTKW-MHZLTWQESA-N 1 2 493.573 5.627 50 0 JKAALO Cc1nc(NC2CCCCC2)cc(Nc2ccc(NS(=O)(=O)c3ccc(F)cc3F)cc2)[nH+]1 ZINC000033326927 527004431 /nfs/dbraw/zinc/00/44/31/527004431.db2.gz OTTHSDKDQNHWLE-UHFFFAOYSA-N 1 2 473.549 5.352 50 0 JKAALO Cc1nc(Nc2ccc(NS(=O)(=O)c3ccc(F)cc3F)cc2)cc(NC2CCCCC2)[nH+]1 ZINC000033326927 527004437 /nfs/dbraw/zinc/00/44/37/527004437.db2.gz OTTHSDKDQNHWLE-UHFFFAOYSA-N 1 2 473.549 5.352 50 0 JKAALO Cc1[nH+]c(SCc2ccc(C(=O)N(C)Cc3ccccc3)cc2)nc(N(C)Cc2ccccc2)c1C ZINC000036064182 527020317 /nfs/dbraw/zinc/02/03/17/527020317.db2.gz ZJVQBLCTQHKAOF-UHFFFAOYSA-N 1 2 496.680 6.294 50 0 JKAALO Cc1[nH+]c(SCc2ccc(C(=O)NCc3ccco3)cc2)nc(N(C)Cc2ccccc2)c1C ZINC000036064168 527021815 /nfs/dbraw/zinc/02/18/15/527021815.db2.gz FJYPRXAFXMPABY-UHFFFAOYSA-N 1 2 472.614 5.545 50 0 JKAALO O=C(Nc1c(F)cc(F)cc1F)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023336750 527090364 /nfs/dbraw/zinc/09/03/64/527090364.db2.gz PIPQMGZFBAQRGX-QHCPKHFHSA-N 1 2 459.899 5.696 50 0 JKAALO Cc1[nH+]c2ccccc2n1CCc1nc2c3ccccc3nc(SCc3ccc(F)cc3)n2n1 ZINC000008609651 527171409 /nfs/dbraw/zinc/17/14/09/527171409.db2.gz FDCOJLCKJPYTAX-UHFFFAOYSA-N 1 2 468.561 5.610 50 0 JKAALO O=C(Nc1ccc(F)c(Cl)c1)N1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2)CC1 ZINC000033106571 527192222 /nfs/dbraw/zinc/19/22/22/527192222.db2.gz ZOTCKWIKEQCHEP-UHFFFAOYSA-N 1 2 463.944 5.231 50 0 JKAALO O=C(Nc1ccc(F)cc1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000036311193 527202555 /nfs/dbraw/zinc/20/25/55/527202555.db2.gz ZPEXCPLFZJOPMQ-JOCHJYFZSA-N 1 2 478.395 5.088 50 0 JKAALO Cc1nc2n(n1)C(=O)C([C@@H](c1cccc(Br)c1)[NH+]1CCC(Cc3ccccc3)CC1)S2 ZINC000022626373 527206039 /nfs/dbraw/zinc/20/60/39/527206039.db2.gz NLZILERRIQJSIN-OAQYLSRUSA-N 1 2 497.462 5.611 50 0 JKAALO Cc1nc2n(n1)C(=O)C([C@H](c1cccc(Br)c1)[NH+]1CCC(Cc3ccccc3)CC1)S2 ZINC000022626368 527207054 /nfs/dbraw/zinc/20/70/54/527207054.db2.gz NLZILERRIQJSIN-NRFANRHFSA-N 1 2 497.462 5.611 50 0 JKAALO O=C(NC1CC1)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(C(F)(F)F)cc2)n1 ZINC000036072177 527496449 /nfs/dbraw/zinc/49/64/49/527496449.db2.gz AWVSRWSXYWDEMO-UHFFFAOYSA-N 1 2 482.506 5.312 50 0 JKAALO O=C(NC1CC1)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(C(F)(F)F)cc2)n1 ZINC000036072177 527496454 /nfs/dbraw/zinc/49/64/54/527496454.db2.gz AWVSRWSXYWDEMO-UHFFFAOYSA-N 1 2 482.506 5.312 50 0 JKAALO OC(c1ccc(C[N@H+](Cc2ccco2)Cc2ccccc2)o1)(c1cccs1)c1cccs1 ZINC000036157158 527503894 /nfs/dbraw/zinc/50/38/94/527503894.db2.gz DUFZPAXLPFDDTL-UHFFFAOYSA-N 1 2 461.608 6.482 50 0 JKAALO OC(c1ccc(C[N@@H+](Cc2ccco2)Cc2ccccc2)o1)(c1cccs1)c1cccs1 ZINC000036157158 527503899 /nfs/dbraw/zinc/50/38/99/527503899.db2.gz DUFZPAXLPFDDTL-UHFFFAOYSA-N 1 2 461.608 6.482 50 0 JKAALO O=C(NC1CCCCCC1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Br)cc2)CC1 ZINC000022657503 527519304 /nfs/dbraw/zinc/51/93/04/527519304.db2.gz RRZFCLYZONOUKV-DEOSSOPVSA-N 1 2 470.455 5.589 50 0 JKAALO Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)N[C@@H](c3[nH+]ccn3C)c3ccc(Cl)cc3)cc12 ZINC000016262991 527530439 /nfs/dbraw/zinc/53/04/39/527530439.db2.gz SDVKWECYDCENSL-OAQYLSRUSA-N 1 2 479.968 5.441 50 0 JKAALO Cc1nn(-c2ccccc2)c(Oc2ccccc2)c1C[N@@H+](Cc1ccco1)C[C@H](O)COC(C)(C)C ZINC000036308367 527550462 /nfs/dbraw/zinc/55/04/62/527550462.db2.gz MYQLPZZWVJXJOI-DEOSSOPVSA-N 1 2 489.616 5.744 50 0 JKAALO Cc1nn(-c2ccccc2)c(Oc2ccccc2)c1C[N@H+](Cc1ccco1)C[C@H](O)COC(C)(C)C ZINC000036308367 527550466 /nfs/dbraw/zinc/55/04/66/527550466.db2.gz MYQLPZZWVJXJOI-DEOSSOPVSA-N 1 2 489.616 5.744 50 0 JKAALO Cc1nn(-c2ccccc2)c(Oc2ccccc2)c1C[N@@H+](Cc1ccco1)C[C@H](O)COCC(C)C ZINC000036308348 527550816 /nfs/dbraw/zinc/55/08/16/527550816.db2.gz QZIALMIDOHFBMU-VWLOTQADSA-N 1 2 489.616 5.602 50 0 JKAALO Cc1nn(-c2ccccc2)c(Oc2ccccc2)c1C[N@H+](Cc1ccco1)C[C@H](O)COCC(C)C ZINC000036308348 527550823 /nfs/dbraw/zinc/55/08/23/527550823.db2.gz QZIALMIDOHFBMU-VWLOTQADSA-N 1 2 489.616 5.602 50 0 JKAALO Cc1nn(C)cc1C[N@@H+]1CCOc2c(cc(-c3csc4ccccc34)cc2O[C@H]2CCOC2)C1 ZINC000014976833 527692515 /nfs/dbraw/zinc/69/25/15/527692515.db2.gz WEUQOUGUKMARNA-QFIPXVFZSA-N 1 2 475.614 5.173 50 0 JKAALO Cc1nn(C)cc1C[N@H+]1CCOc2c(cc(-c3csc4ccccc34)cc2O[C@H]2CCOC2)C1 ZINC000014976833 527692516 /nfs/dbraw/zinc/69/25/16/527692516.db2.gz WEUQOUGUKMARNA-QFIPXVFZSA-N 1 2 475.614 5.173 50 0 JKAALO CCc1[nH+]c(C2CC2)nc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1Cc1cccc(Cl)c1 ZINC000096316842 536128296 /nfs/dbraw/zinc/12/82/96/536128296.db2.gz UIHMGYLUHAPVQV-UHFFFAOYSA-N 1 2 478.999 5.262 50 0 JKAALO CCc1[nH+]c([C@H](C)CC)nc(N2CCN(C(=O)c3cccs3)CC2)c1Cc1ccccc1F ZINC000096317203 536150257 /nfs/dbraw/zinc/15/02/57/536150257.db2.gz NESQFCRHHJODBN-GOSISDBHSA-N 1 2 466.626 5.306 50 0 JKAALO CCc1[nH+]c([C@H](C)CC)nc(N2CCN(C(=O)c3cccs3)CC2)c1Cc1ccc(F)cc1 ZINC000096316939 536150528 /nfs/dbraw/zinc/15/05/28/536150528.db2.gz LMJYSIMQWXZADU-GOSISDBHSA-N 1 2 466.626 5.306 50 0 JKAALO COc1ccccc1NC(=O)c1c(NC(=O)C[NH+]2CCCC2)sc2c1CC[C@H](C(C)(C)C)C2 ZINC000000644145 553725227 /nfs/dbraw/zinc/72/52/27/553725227.db2.gz BQULUJPDYJNBND-KRWDZBQOSA-N 1 2 469.651 5.194 50 0 JKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)c3ccccc3)c2cc1OC ZINC000000645825 553726972 /nfs/dbraw/zinc/72/69/72/553726972.db2.gz FOUDLWAHEGSUMQ-UHFFFAOYSA-N 1 2 458.514 5.112 50 0 biogenic JKAALO CC(C)c1ccc(-c2cc(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)c3ccccc3n2)cc1 ZINC000000649312 553730587 /nfs/dbraw/zinc/73/05/87/553730587.db2.gz XOZBIRVXGAQNHP-DHZHZOJOSA-N 1 2 475.636 6.496 50 0 JKAALO Cc1nc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c(Cc2cccc(F)c2)c(C)[nH+]1 ZINC000000694407 553759956 /nfs/dbraw/zinc/75/99/56/553759956.db2.gz AZDFXHPRKKEZAR-UHFFFAOYSA-N 1 2 473.379 5.093 50 0 JKAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl ZINC000000882857 553819699 /nfs/dbraw/zinc/81/96/99/553819699.db2.gz YLEYOASVQXVYNI-UHFFFAOYSA-N 1 2 463.872 5.219 50 0 JKAALO CCn1c2ccccc2[nH+]c1NCc1cc(Br)ccc1NS(=O)(=O)c1ccc(C)cc1 ZINC000001174961 553925505 /nfs/dbraw/zinc/92/55/05/553925505.db2.gz NJESQUAZKGQFAY-UHFFFAOYSA-N 1 2 499.434 5.540 50 0 aggregator JKAALO COc1ccc(C(=O)Nc2sc(C)c(C)c2[C@@H](c2ccc(OC)cc2)[NH+]2CCOCC2)cc1 ZINC000001236159 553936958 /nfs/dbraw/zinc/93/69/58/553936958.db2.gz RDBNVFCHHIBECT-XMMPIXPASA-N 1 2 466.603 5.056 50 0 JKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)c3ccccc3Cl)c2cc1OC ZINC000002106803 554047052 /nfs/dbraw/zinc/04/70/52/554047052.db2.gz AJTWUWCRHSTXJO-UHFFFAOYSA-N 1 2 492.959 5.766 50 0 biogenic JKAALO CCc1ccc([C@@H]2N(c3ccccc3)N=C(C(C)=O)N2c2ccc([NH+]3CCCCC3)cc2)cc1 ZINC000002177919 554078158 /nfs/dbraw/zinc/07/81/58/554078158.db2.gz AQALNVYYPAGGTD-LJAQVGFWSA-N 1 2 452.602 6.167 50 0 JKAALO FC(F)(Cl)Oc1ccc(Nc2nc(NCc3ccccc3)[nH+]c(N3CCCCC3)n2)cc1 ZINC000002192063 554087198 /nfs/dbraw/zinc/08/71/98/554087198.db2.gz LNMQDVAQNNPRGV-UHFFFAOYSA-N 1 2 460.916 5.386 50 0 JKAALO Clc1ccc(CSc2[nH+]cnc3c2cnn3-c2ccc(Br)cc2)c(Cl)c1 ZINC000002194218 554088304 /nfs/dbraw/zinc/08/83/04/554088304.db2.gz PRKBGDXPUBEHEV-UHFFFAOYSA-N 1 2 466.191 6.177 50 0 JKAALO Clc1ccc2c(c1)C1=C([C@@H](c3ccc(Br)cc3)O2)[C@H](c2cccs2)N2NC=NC2=[NH+]1 ZINC000002245292 554111086 /nfs/dbraw/zinc/11/10/86/554111086.db2.gz NHTDUBIZKDIOPE-LEWJYISDSA-N 1 2 497.805 5.968 50 0 JKAALO Fc1ccccc1[C@H]1C2=C([NH+]=C3N=CNN31)c1cc(Cl)ccc1O[C@H]2c1ccccc1Cl ZINC000002246905 554111876 /nfs/dbraw/zinc/11/18/76/554111876.db2.gz KSMMVGDQKVNGEL-GOTSBHOMSA-N 1 2 465.315 5.937 50 0 JKAALO Brc1cccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2cccs2)N2NC=NC2=[NH+]3)c1 ZINC000002248130 554113048 /nfs/dbraw/zinc/11/30/48/554113048.db2.gz XCVKXVVMXAXMSJ-SFTDATJTSA-N 1 2 463.360 5.315 50 0 JKAALO COc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2F)N2NC=NC2=[NH+]3)cc1OC ZINC000002257596 554119587 /nfs/dbraw/zinc/11/95/87/554119587.db2.gz PSIBAQWJGQTALV-LOSJGSFVSA-N 1 2 490.922 5.301 50 0 JKAALO COc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2F)N2NC=NC2=[NH+]3)cc1OC ZINC000002257598 554119906 /nfs/dbraw/zinc/11/99/06/554119906.db2.gz PSIBAQWJGQTALV-JWQCQUIFSA-N 1 2 490.922 5.301 50 0 JKAALO COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccs2)N2NC=NC2=[NH+]3)cc1OC ZINC000002257883 554119960 /nfs/dbraw/zinc/11/99/60/554119960.db2.gz UPFFEFTWYMTOKW-PKTZIBPZSA-N 1 2 478.961 5.223 50 0 JKAALO Cc1cc(Cl)ccc1NC(=O)CSc1[nH+]cnc2c1cnn2-c1ccc(Br)cc1 ZINC000002398635 554184389 /nfs/dbraw/zinc/18/43/89/554184389.db2.gz CVDMNDUMVVMPNK-UHFFFAOYSA-N 1 2 488.798 5.271 50 0 JKAALO Cc1ccc(-n2ncc3c2nc[nH+]c3SCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 ZINC000002446870 554214189 /nfs/dbraw/zinc/21/41/89/554214189.db2.gz XREWAHBWYCOFOY-UHFFFAOYSA-N 1 2 467.554 5.647 50 0 JKAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccc(Cl)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000002447646 554215051 /nfs/dbraw/zinc/21/50/51/554215051.db2.gz ZPBAEAVYDBVORI-UHFFFAOYSA-N 1 2 498.317 5.872 50 0 JKAALO CC[C@@H](C)c1ccc(NC(=O)CSc2nnc([C@@H](C)[NH+](C)C)n2Cc2ccccc2)cc1 ZINC000002625208 554249017 /nfs/dbraw/zinc/24/90/17/554249017.db2.gz GRWBFEIDUVJSDL-RTBURBONSA-N 1 2 451.640 5.193 50 0 JKAALO CC(C)N(Cc1ccccc1)C(=O)CSc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1 ZINC000002652119 554268034 /nfs/dbraw/zinc/26/80/34/554268034.db2.gz ROWAYIKBTWUJFN-GOSISDBHSA-N 1 2 472.058 5.073 50 0 JKAALO CC[C@@H](c1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)n1Cc1ccccc1)[NH+](C)C ZINC000002659274 554273480 /nfs/dbraw/zinc/27/34/80/554273480.db2.gz VFYSJYCPUZMBGD-IBGZPJMESA-N 1 2 477.556 5.089 50 0 JKAALO CC[C@H](C)c1ccc(NC(=O)CSc2nnc([C@H](C)[NH+](C)C)n2-c2ccc(F)cc2)cc1 ZINC000002664398 554277434 /nfs/dbraw/zinc/27/74/34/554277434.db2.gz RGSZXFQBSGVXAD-IRXDYDNUSA-N 1 2 455.603 5.273 50 0 JKAALO O=c1c2sc3ccccc3c2[nH]c(=S)n1CCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000002961706 554413276 /nfs/dbraw/zinc/41/32/76/554413276.db2.gz BSCLBSXLQHVLLL-UHFFFAOYSA-N 1 2 471.051 5.139 50 0 JKAALO CCc1ccc2c(C[N@H+](C)CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc(=O)oc2c1 ZINC000003381894 554460945 /nfs/dbraw/zinc/46/09/45/554460945.db2.gz VKXKQTKXYMJEHI-UHFFFAOYSA-N 1 2 452.860 5.098 50 0 JKAALO CCc1ccc2c(C[N@@H+](C)CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc(=O)oc2c1 ZINC000003381894 554460948 /nfs/dbraw/zinc/46/09/48/554460948.db2.gz VKXKQTKXYMJEHI-UHFFFAOYSA-N 1 2 452.860 5.098 50 0 JKAALO Cc1ccc(Nc2c(-c3cccc(Br)c3)[nH+]c3ccc(Br)cn32)cc1 ZINC000004793988 554480690 /nfs/dbraw/zinc/48/06/90/554480690.db2.gz BJLPZQVIXVUODC-UHFFFAOYSA-N 1 2 457.169 6.578 50 0 JKAALO O=C(C[NH+]1CCN(c2ccccc2)CC1)N[C@@H]1Cc2cc(Cl)ccc2Sc2ccccc21 ZINC000008385621 554568702 /nfs/dbraw/zinc/56/87/02/554568702.db2.gz SZSOYYQQPXDHCJ-HSZRJFAPSA-N 1 2 464.034 5.027 50 0 JKAALO CCCC[NH+](CCCC)c1ccc(C(c2c(C)[nH]c3ccccc32)c2c(C)[nH]c3ccccc32)cc1 ZINC000008397500 554572433 /nfs/dbraw/zinc/57/24/33/554572433.db2.gz KLRGVIMNMCLAJJ-UHFFFAOYSA-N 1 2 477.696 8.853 50 0 JKAALO Clc1ccc(C2=NN(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@@H]2n2cc[nH+]c2)cc1 ZINC000008411901 554577501 /nfs/dbraw/zinc/57/75/01/554577501.db2.gz TVGYTSZGWIOMFT-DNQXCXABSA-N 1 2 467.787 7.050 50 0 JKAALO Clc1ccc(C2=NN(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@@H]2n2cc[nH+]c2)cc1 ZINC000008411905 554577643 /nfs/dbraw/zinc/57/76/43/554577643.db2.gz TVGYTSZGWIOMFT-BJKOFHAPSA-N 1 2 467.787 7.050 50 0 JKAALO c1ccc(COc2ccccc2-c2nc3c(c4[nH+]c5ccccc5n42)Cc2ccccc2O3)cc1 ZINC000008426148 554581163 /nfs/dbraw/zinc/58/11/63/554581163.db2.gz RFYBYXQYMGWQQW-UHFFFAOYSA-N 1 2 455.517 6.825 50 0 JKAALO CC[NH+](CC)c1ccc(N2C(C(C)=O)=NN(c3ccc(Cl)cc3)[C@@H]2c2c[nH]c3ccccc32)cc1 ZINC000008442915 554592688 /nfs/dbraw/zinc/59/26/88/554592688.db2.gz JOFWANIXBKWXLC-MUUNZHRXSA-N 1 2 486.019 6.595 50 0 JKAALO COc1cc(OC)cc(C(=O)Nc2ccc3[nH+]c(Nc4cccc(C(F)(F)F)c4)cc(C)c3c2)c1 ZINC000008590565 554602581 /nfs/dbraw/zinc/60/25/81/554602581.db2.gz LRLWRMHACCQKMC-UHFFFAOYSA-N 1 2 481.474 6.575 50 0 JKAALO C[C@H](c1nnc(S[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000008747102 554650320 /nfs/dbraw/zinc/65/03/20/554650320.db2.gz UDFVNYLJSZVULS-HXOBKFHXSA-N 1 2 493.583 5.640 50 0 JKAALO Cc1sc(NC(=O)c2ccco2)c([C@H](Nc2cccc[nH+]2)c2ccc(OC(F)F)cc2)c1C ZINC000008763393 554663407 /nfs/dbraw/zinc/66/34/07/554663407.db2.gz GZDXMHUQKUHOBU-OAQYLSRUSA-N 1 2 469.513 6.408 50 0 JKAALO O[C@H](Cn1c(-c2ccccc2)cn2c(-c3ccccc3)c(-c3ccccc3)[nH+]c21)c1ccccc1 ZINC000008846487 554745183 /nfs/dbraw/zinc/74/51/83/554745183.db2.gz BDFAJUGKXYJRRH-MUUNZHRXSA-N 1 2 455.561 6.870 50 0 JKAALO CC1(c2ccccc2)COC2(OC1)c1ccccc1N(C[NH+]1CCC(Cc3ccccc3)CC1)C2=O ZINC000008854856 554750485 /nfs/dbraw/zinc/75/04/85/554750485.db2.gz UINLEOGAZCGKBK-UHFFFAOYSA-N 1 2 482.624 5.103 50 0 JKAALO CCCCN(CCCC)c1nc(Nc2ccc(OC(F)(F)Cl)cc2)nc(N2CCCCC2)[nH+]1 ZINC000008857513 554754044 /nfs/dbraw/zinc/75/40/44/554754044.db2.gz BRDCDTOFXJGYIX-UHFFFAOYSA-N 1 2 483.007 6.180 50 0 JKAALO Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1 ZINC000008861800 554759156 /nfs/dbraw/zinc/75/91/56/554759156.db2.gz DBPMFJTXBWXPAT-JKSUJKDBSA-N 1 2 451.571 5.182 50 0 JKAALO C[C@@H](c1nnc(SCc2nc(-c3cccc(Cl)c3)no2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000008892866 554781308 /nfs/dbraw/zinc/78/13/08/554781308.db2.gz LBDZVTZHSANWSK-ZDUSSCGKSA-N 1 2 458.950 5.025 50 0 JKAALO COc1ccc(-c2nn(-c3ccccc3)cc2C[N@H+](C)CC(=O)Nc2ccc(F)c(F)c2F)cc1 ZINC000008988581 554850948 /nfs/dbraw/zinc/85/09/48/554850948.db2.gz AUZXMZVVBBKVFY-UHFFFAOYSA-N 1 2 480.490 5.036 50 0 JKAALO COc1ccc(-c2nn(-c3ccccc3)cc2C[N@@H+](C)CC(=O)Nc2ccc(F)c(F)c2F)cc1 ZINC000008988581 554850950 /nfs/dbraw/zinc/85/09/50/554850950.db2.gz AUZXMZVVBBKVFY-UHFFFAOYSA-N 1 2 480.490 5.036 50 0 JKAALO C[C@@H]1c2cc3c(cc2CC[N@H+]1CC(=O)N1c2ccccc2Sc2ccccc21)OCCCO3 ZINC000008995461 554856063 /nfs/dbraw/zinc/85/60/63/554856063.db2.gz HCTXRUFPAOJTNA-GOSISDBHSA-N 1 2 458.583 5.597 50 0 JKAALO C[C@@H]1c2cc3c(cc2CC[N@@H+]1CC(=O)N1c2ccccc2Sc2ccccc21)OCCCO3 ZINC000008995461 554856065 /nfs/dbraw/zinc/85/60/65/554856065.db2.gz HCTXRUFPAOJTNA-GOSISDBHSA-N 1 2 458.583 5.597 50 0 JKAALO CCCCn1c(SCc2nnc(-c3ccc(Br)s3)o2)nnc1[C@@H](CC)[NH+](C)C ZINC000009052253 554872664 /nfs/dbraw/zinc/87/26/64/554872664.db2.gz APSVPGPBVGABCH-GFCCVEGCSA-N 1 2 485.477 5.257 50 0 JKAALO CCOC(=O)c1oc2ccccc2c1CSc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1 ZINC000009101673 554896554 /nfs/dbraw/zinc/89/65/54/554896554.db2.gz GVJQIHVDFWXOSL-HNNXBMFYSA-N 1 2 485.009 5.759 50 0 JKAALO CCN(C(=O)CSc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1)c1cccc2ccccc21 ZINC000009103142 554897069 /nfs/dbraw/zinc/89/70/69/554897069.db2.gz GEIFOPAVEJXTLF-SFHVURJKSA-N 1 2 494.064 5.842 50 0 JKAALO COc1cccc(-c2cn3c([nH+]c(-c4ccccc4)c3-c3ccccc3)n2Cc2ccccc2)c1 ZINC000009110145 554898220 /nfs/dbraw/zinc/89/82/20/554898220.db2.gz HCLCHFINAIAURQ-UHFFFAOYSA-N 1 2 455.561 7.194 50 0 JKAALO CCn1c2ccccc2[nH+]c1NCc1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1 ZINC000009113529 554900786 /nfs/dbraw/zinc/90/07/86/554900786.db2.gz JTUIZTQKXZWDEI-SSEXGKCCSA-N 1 2 471.608 7.024 50 0 JKAALO Cc1cc(Nc2cccc(Cl)c2)[nH+]c2ccc(NC(=O)C3CCC(C(C)(C)C)CC3)cc12 ZINC000009152170 554940080 /nfs/dbraw/zinc/94/00/80/554940080.db2.gz DBQNTXXVQWUQQR-UHFFFAOYSA-N 1 2 450.026 7.731 50 0 JKAALO Cc1[nH]c2ccc(NC(=O)CSc3nnc(-c4cc5ccccc5o4)n3-c3ccccc3)cc2[nH+]1 ZINC000009189759 554961785 /nfs/dbraw/zinc/96/17/85/554961785.db2.gz RNXKRWUONQVJOR-UHFFFAOYSA-N 1 2 480.553 5.596 50 0 JKAALO CC[N@H+](CCCNC(=O)c1cc(-c2ccccc2)c(N2CCCCC2)s1)c1cccc(C)c1 ZINC000009229164 555003325 /nfs/dbraw/zinc/00/33/25/555003325.db2.gz RFEFXFSEEMPPEQ-UHFFFAOYSA-N 1 2 461.675 6.360 50 0 JKAALO CC[N@@H+](CCCNC(=O)c1cc(-c2ccccc2)c(N2CCCCC2)s1)c1cccc(C)c1 ZINC000009229164 555003327 /nfs/dbraw/zinc/00/33/27/555003327.db2.gz RFEFXFSEEMPPEQ-UHFFFAOYSA-N 1 2 461.675 6.360 50 0 JKAALO COc1ccccc1[C@H]1[C@@H]2CCCC[C@]2(O)CC[N@@H+]1CC(=O)Nc1ccc(Cl)cc1Cl ZINC000009233739 555006814 /nfs/dbraw/zinc/00/68/14/555006814.db2.gz VZZDJERAZSRJSU-NWVWQQAFSA-N 1 2 463.405 5.309 50 0 JKAALO COc1ccccc1[C@H]1[C@@H]2CCCC[C@]2(O)CC[N@H+]1CC(=O)Nc1ccc(Cl)cc1Cl ZINC000009233739 555006816 /nfs/dbraw/zinc/00/68/16/555006816.db2.gz VZZDJERAZSRJSU-NWVWQQAFSA-N 1 2 463.405 5.309 50 0 JKAALO COc1ccc(-c2cn3c([nH+]c(-c4ccccc4)c3-c3ccccc3)n2Cc2ccccc2)cc1 ZINC000009243519 555018547 /nfs/dbraw/zinc/01/85/47/555018547.db2.gz RTGZWCCLLMAYLE-UHFFFAOYSA-N 1 2 455.561 7.194 50 0 JKAALO C[C@@H](Sc1nnc([C@@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1)C(=O)c1c[nH]c2ccccc12 ZINC000009245761 555022122 /nfs/dbraw/zinc/02/21/22/555022122.db2.gz BFSCGXZUYUSWCS-QZTJIDSGSA-N 1 2 477.609 5.798 50 0 JKAALO Clc1nc2ccccc2cc1CSc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1 ZINC000009255156 555031305 /nfs/dbraw/zinc/03/13/05/555031305.db2.gz LDCUHPZHFMKUHA-UHFFFAOYSA-N 1 2 450.011 5.416 50 0 JKAALO Brc1ccc(-c2nnc(SCc3cn4ccccc4[nH+]3)n2Cc2ccccc2)o1 ZINC000009283585 555055119 /nfs/dbraw/zinc/05/51/19/555055119.db2.gz PAZHEDBNEQDSLL-UHFFFAOYSA-N 1 2 466.364 5.289 50 0 JKAALO COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)Nc3[nH+]c4ccccc4n32)c1 ZINC000009288240 555061898 /nfs/dbraw/zinc/06/18/98/555061898.db2.gz YYRUXSGJPUFCFW-RUZDIDTESA-N 1 2 454.530 5.290 50 0 JKAALO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000009288540 555062369 /nfs/dbraw/zinc/06/23/69/555062369.db2.gz PUHSMYMBFDBUBJ-QHCPKHFHSA-N 1 2 463.368 6.579 50 0 JKAALO COc1ccc([C@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)Nc3[nH+]c4ccccc4n32)cc1OC ZINC000009288547 555062393 /nfs/dbraw/zinc/06/23/93/555062393.db2.gz BHDBCZLZQYBVCZ-VWLOTQADSA-N 1 2 454.530 5.290 50 0 JKAALO COc1ccc([C@@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000009289574 555063800 /nfs/dbraw/zinc/06/38/00/555063800.db2.gz LMNOQNQBQYQHJX-HSZRJFAPSA-N 1 2 478.474 5.991 50 0 JKAALO Clc1ccc2c(c1)C1=C([C@H](c3ccc(Br)cc3)O2)[C@H](c2cccnc2)N2NC=NC2=[NH+]1 ZINC000009291279 555065780 /nfs/dbraw/zinc/06/57/80/555065780.db2.gz TXBAADZXSFIHQJ-VXKWHMMOSA-N 1 2 492.764 5.302 50 0 JKAALO COc1ccc([C@@H]2C[C@H](c3ccc(Br)cc3)Nc3[nH+]c4ccccc4n32)cc1OC ZINC000009292489 555067898 /nfs/dbraw/zinc/06/78/98/555067898.db2.gz KWUZFLRWASCZCL-CTNGQTDRSA-N 1 2 464.363 5.962 50 0 JKAALO Clc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccnc2)N2NC=NC2=[NH+]3)c(Cl)c1 ZINC000009293461 555068976 /nfs/dbraw/zinc/06/89/76/555068976.db2.gz QSFQZOGHCVJBDV-VXKWHMMOSA-N 1 2 482.758 5.846 50 0 JKAALO CC(C)c1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=[NH+]3)cc1 ZINC000009293688 555069499 /nfs/dbraw/zinc/06/94/99/555069499.db2.gz RBFYMBCXCUSEOI-JWQCQUIFSA-N 1 2 455.949 5.663 50 0 JKAALO CC(C)(C)c1ccccc1NC(=O)CSc1[nH+]cnc2c1cnn2-c1ccc(Cl)cc1 ZINC000009307294 555080001 /nfs/dbraw/zinc/08/00/01/555080001.db2.gz OMJKCMOFUZOAOQ-UHFFFAOYSA-N 1 2 451.983 5.497 50 0 JKAALO O=C(CSc1[nH+]cnc2c1cnn2Cc1ccccc1)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000009308214 555081770 /nfs/dbraw/zinc/08/17/70/555081770.db2.gz ZHLITAZSEXHESR-UHFFFAOYSA-N 1 2 477.899 5.278 50 0 JKAALO CSc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=[NH+]3)cc1 ZINC000009309590 555085003 /nfs/dbraw/zinc/08/50/03/555085003.db2.gz LSKTXMXEBRWLGK-PKTZIBPZSA-N 1 2 459.962 5.261 50 0 JKAALO C[C@@H](Sc1nnc([C@H](C)[NH+]2CCCCC2)n1-c1ccccc1)C(=O)Nc1ccc2ccccc2c1 ZINC000009335608 555103212 /nfs/dbraw/zinc/10/32/12/555103212.db2.gz OOWHXARGDGTFNJ-LEWJYISDSA-N 1 2 485.657 6.087 50 0 JKAALO CN(C(=O)CCCOc1ccc(Br)cc1)[C@@H](c1[nH+]ccn1C)c1ccc(Cl)cc1 ZINC000009338141 555105999 /nfs/dbraw/zinc/10/59/99/555105999.db2.gz DZSHJUAHFHQWED-OAQYLSRUSA-N 1 2 476.802 5.243 50 0 JKAALO C[C@H](c1nnc(SCc2nc(-c3ccccc3Cl)no2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000009338553 555106831 /nfs/dbraw/zinc/10/68/31/555106831.db2.gz SZPYCSVJGYKDME-MRXNPFEDSA-N 1 2 499.015 5.949 50 0 JKAALO 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C[C@H](NC(=O)c1ccccc1SCC(=O)NCC1CCCCC1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009439036 555208705 /nfs/dbraw/zinc/20/87/05/555208705.db2.gz KDBGPKGFVBVIBY-FQEVSTJZSA-N 1 2 476.646 5.152 50 0 JKAALO Cn1cc[nH+]c1[C@H](NC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1ccc(Cl)cc1 ZINC000009468642 555248951 /nfs/dbraw/zinc/24/89/51/555248951.db2.gz CPOFNCWKBXPJAT-GOSISDBHSA-N 1 2 459.160 5.318 50 0 JKAALO COc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccc(F)cc3)nnc2[C@H](C)[NH+]2CCCCC2)cc1 ZINC000009468661 555248992 /nfs/dbraw/zinc/24/89/92/555248992.db2.gz MMHCEIOKYNMHTO-ROUUACIJSA-N 1 2 483.613 5.081 50 0 JKAALO Cc1ccc(NC(=O)[C@@H](Sc2nnc([C@@H](C)[NH+](C)C)n2-c2ccc(F)cc2)c2ccccc2)cc1 ZINC000009469245 555250875 /nfs/dbraw/zinc/25/08/75/555250875.db2.gz SDWORJRTUTVJAJ-DVECYGJZSA-N 1 2 489.620 5.810 50 0 JKAALO C[C@@H](Sc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000009470326 555253474 /nfs/dbraw/zinc/25/34/74/555253474.db2.gz WRXXINAVCRLNQK-OAHLLOKOSA-N 1 2 476.433 5.289 50 0 JKAALO 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O=C1c2ccccc2[C@H](Nc2ccc3[nH]c(-c4cccnc4)[nH+]c3c2)N1Cc1ccccc1Cl ZINC000009679684 555406956 /nfs/dbraw/zinc/40/69/56/555406956.db2.gz WCBASJGUKLOEIF-AREMUKBSSA-N 1 2 465.944 6.045 50 0 JKAALO CC[N@H+](CCCNC(=O)c1cc2c(-c3cccc(OC)c3)nn(C)c2s1)c1cccc(C)c1 ZINC000009682240 555410536 /nfs/dbraw/zinc/41/05/36/555410536.db2.gz JWOKERDELXORSV-UHFFFAOYSA-N 1 2 462.619 5.265 50 0 JKAALO CC[N@@H+](CCCNC(=O)c1cc2c(-c3cccc(OC)c3)nn(C)c2s1)c1cccc(C)c1 ZINC000009682240 555410541 /nfs/dbraw/zinc/41/05/41/555410541.db2.gz JWOKERDELXORSV-UHFFFAOYSA-N 1 2 462.619 5.265 50 0 JKAALO Cc1cc(N2C[C@H](C)C[C@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)NC3CCCCC3)cc12 ZINC000009598354 555415986 /nfs/dbraw/zinc/41/59/86/555415986.db2.gz AMBMHFKUWPZUDM-KDURUIRLSA-N 1 2 450.627 5.193 50 0 JKAALO COc1cccc(NC(=O)CCC(=O)Nc2ccc3[nH+]c(N4C[C@H](C)C[C@H](C)C4)cc(C)c3c2)c1 ZINC000009598371 555416029 /nfs/dbraw/zinc/41/60/29/555416029.db2.gz DGAHYZNEBPTNHV-KDURUIRLSA-N 1 2 474.605 5.392 50 0 JKAALO 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CCCC1=Nc2cc(C(=O)N3CCN(c4cccc[nH+]4)CC3)ccc2Sc2ccc(C)cc21 ZINC000009608185 555435038 /nfs/dbraw/zinc/43/50/38/555435038.db2.gz COSCHVOSSWLRBI-UHFFFAOYSA-N 1 2 456.615 5.738 50 0 JKAALO Cc1ccc(NC(=O)c2sc3nc4c(cc3c2N)C[N@@H+](Cc2ccccc2)CC4)cc1Cl ZINC000009612074 555444509 /nfs/dbraw/zinc/44/45/09/555444509.db2.gz XUZIRZRZSKTDFW-UHFFFAOYSA-N 1 2 463.006 5.651 50 0 JKAALO Cc1ccc(NC(=O)c2sc3nc4c(cc3c2N)C[N@H+](Cc2ccccc2)CC4)cc1Cl ZINC000009612074 555444512 /nfs/dbraw/zinc/44/45/12/555444512.db2.gz XUZIRZRZSKTDFW-UHFFFAOYSA-N 1 2 463.006 5.651 50 0 JKAALO CCCCn1c(SCC(=O)N(Cc2ccccc2)Cc2ccccc2)nnc1[C@@H](CC)[NH+](C)C ZINC000009613245 555448658 /nfs/dbraw/zinc/44/86/58/555448658.db2.gz PRUFAIMAYPOHMS-XMMPIXPASA-N 1 2 479.694 5.412 50 0 JKAALO CC(=O)C(C(C)=O)=c1ccc2c(c1)N1C(c3ccccc3)=C[C@H](c3ccccc3)[C@H]3CCCC[C@]31[NH+]=2 ZINC000013510660 555482618 /nfs/dbraw/zinc/48/26/18/555482618.db2.gz POEVUWKCELIZDE-MUIGKXGOSA-N 1 2 474.604 5.180 50 0 JKAALO COC(=O)c1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2F)N2NC=NC2=[NH+]3)cc1 ZINC000013556211 555494070 /nfs/dbraw/zinc/49/40/70/555494070.db2.gz QBFLERNJGAIGSN-RPWUZVMVSA-N 1 2 488.906 5.070 50 0 JKAALO Cc1cc(F)ccc1CNC(=O)CCC(=O)Nc1ccc2[nH+]c(N3CCCCC3)cc(C)c2c1 ZINC000009776881 555495348 /nfs/dbraw/zinc/49/53/48/555495348.db2.gz LPIZZGKVCAMPBT-UHFFFAOYSA-N 1 2 462.569 5.016 50 0 JKAALO O=C(Nc1cccc(C[NH+]2CCOCC2)c1)c1ccc(COc2cc(Cl)ccc2Cl)cc1 ZINC000019841701 555509111 /nfs/dbraw/zinc/50/91/11/555509111.db2.gz BKWJOSAPBWVCHB-UHFFFAOYSA-N 1 2 471.384 5.657 50 0 JKAALO Cc1[nH]c2ccccc2c1CC[NH2+][C@@H](c1nnnn1-c1ccccc1C)c1ccc(Cl)cc1Cl ZINC000019848416 555509781 /nfs/dbraw/zinc/50/97/81/555509781.db2.gz NCEFEJFSKAXWRR-RUZDIDTESA-N 1 2 491.426 5.989 50 0 JKAALO COc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)CCC4)nnc2[C@@H](C)[NH+]2CCCCC2)cc1 ZINC000009798498 555515170 /nfs/dbraw/zinc/51/51/70/555515170.db2.gz GGCCQWIUOQDMRG-LJQANCHMSA-N 1 2 491.661 5.042 50 0 JKAALO Cc1ccc(N2CC[NH+](C[C@@H](O)COc3ccc(C(=O)c4ccc(Cl)cc4)cc3)CC2)cc1Cl ZINC000019879590 555525241 /nfs/dbraw/zinc/52/52/41/555525241.db2.gz ZCXOWBCLEBDKDJ-XMMPIXPASA-N 1 2 499.438 5.095 50 0 JKAALO Cc1[nH+]c2ccccc2n1CCc1nc2c3ccccc3nc(NCc3ccc(Cl)cc3)n2n1 ZINC000009831116 555532643 /nfs/dbraw/zinc/53/26/43/555532643.db2.gz BJKCQMAXOCLAAA-UHFFFAOYSA-N 1 2 467.964 5.444 50 0 JKAALO CCN(Cc1cccc(F)c1)C(=O)CSc1nnc([C@@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1 ZINC000009834266 555537621 /nfs/dbraw/zinc/53/76/21/555537621.db2.gz CWUSJNKNXDPTEL-LJQANCHMSA-N 1 2 499.631 5.233 50 0 JKAALO Cc1ccc(C(=O)c2sc(N3CC[NH+](Cc4ccccc4)CC3)nc2-c2ccccc2)cc1 ZINC000019926665 555542211 /nfs/dbraw/zinc/54/22/11/555542211.db2.gz WBUOJCDMOQQOQG-UHFFFAOYSA-N 1 2 453.611 5.672 50 0 JKAALO Cc1cc(C(=O)N2CCN(c3cc(C)c4ccccc4[nH+]3)CC2)c2c(n1)onc2-c1ccccc1 ZINC000013641734 555547868 /nfs/dbraw/zinc/54/78/68/555547868.db2.gz HJRFIADYWDYECM-UHFFFAOYSA-N 1 2 463.541 5.017 50 0 JKAALO C[C@@H](NC(=O)CSc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1)c1ccc(Cl)c(Cl)c1 ZINC000009847515 555548849 /nfs/dbraw/zinc/54/88/49/555548849.db2.gz LTABCMXZUGFXDF-KGLIPLIRSA-N 1 2 496.439 5.305 50 0 JKAALO CCOc1ccc2nc(N3CCC(C(=O)NCCC[N@H+](CC)c4cccc(C)c4)CC3)sc2c1 ZINC000009848025 555549989 /nfs/dbraw/zinc/54/99/89/555549989.db2.gz WVQQAENOFHODMY-UHFFFAOYSA-N 1 2 480.678 5.253 50 0 JKAALO CCOc1ccc2nc(N3CCC(C(=O)NCCC[N@@H+](CC)c4cccc(C)c4)CC3)sc2c1 ZINC000009848025 555549995 /nfs/dbraw/zinc/54/99/95/555549995.db2.gz WVQQAENOFHODMY-UHFFFAOYSA-N 1 2 480.678 5.253 50 0 JKAALO O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019942824 555561247 /nfs/dbraw/zinc/56/12/47/555561247.db2.gz MWRXVVNKMVVDHY-UHFFFAOYSA-N 1 2 468.622 5.450 50 0 JKAALO CSc1ccccc1NC(=O)[C@H](C)Sc1nnc(C[NH+]2CCCCC2)n1-c1ccc(F)cc1 ZINC000009881584 555562046 /nfs/dbraw/zinc/56/20/46/555562046.db2.gz JGBLHYMZSGTIJI-KRWDZBQOSA-N 1 2 485.654 5.234 50 0 JKAALO C[C@@H](C(=O)Nc1cc(Cl)c(Cl)cc1Cl)[NH+]1CCC(c2nc3ccccc3o2)CC1 ZINC000009984652 555583937 /nfs/dbraw/zinc/58/39/37/555583937.db2.gz APHCZWHNLKMUPT-LBPRGKRZSA-N 1 2 452.769 5.995 50 0 JKAALO c1ccc(-c2cc(-c3c[nH+]c(N4CCCCC4)nc3N3CCCCC3)nc(N3CCCCC3)n2)cc1 ZINC000013756266 555610690 /nfs/dbraw/zinc/61/06/90/555610690.db2.gz TVOHZKFGKHIARP-UHFFFAOYSA-N 1 2 483.664 5.572 50 0 JKAALO COc1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CC[N@@H+]2CC(=O)Nc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000013768980 555613722 /nfs/dbraw/zinc/61/37/22/555613722.db2.gz LDXVWFULKHKEMT-QTLGCAHFSA-N 1 2 493.431 5.317 50 0 JKAALO COc1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CC[N@H+]2CC(=O)Nc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000013768980 555613725 /nfs/dbraw/zinc/61/37/25/555613725.db2.gz LDXVWFULKHKEMT-QTLGCAHFSA-N 1 2 493.431 5.317 50 0 JKAALO O=C(C[N@@H+]1CC[C@]2(O)CCCC[C@@H]2[C@H]1c1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1Cl ZINC000013776987 555617178 /nfs/dbraw/zinc/61/71/78/555617178.db2.gz JIJIPXXOLJEYFK-UOKFIYJESA-N 1 2 477.388 5.029 50 0 JKAALO O=C(C[N@H+]1CC[C@]2(O)CCCC[C@@H]2[C@H]1c1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1Cl ZINC000013776987 555617179 /nfs/dbraw/zinc/61/71/79/555617179.db2.gz JIJIPXXOLJEYFK-UOKFIYJESA-N 1 2 477.388 5.029 50 0 JKAALO COc1c2c(cc3c1[C@H](CC(=O)c1cc4c(cc1C)C(C)(C)[C@@H](C)C4(C)C)[N@H+](C)CC3)OCO2 ZINC000020111943 555649015 /nfs/dbraw/zinc/64/90/15/555649015.db2.gz KFDBHIJGICYITQ-VGSWGCGISA-N 1 2 463.618 5.739 50 0 biogenic JKAALO COc1c2c(cc3c1[C@H](CC(=O)c1cc4c(cc1C)C(C)(C)[C@@H](C)C4(C)C)[N@@H+](C)CC3)OCO2 ZINC000020111943 555649017 /nfs/dbraw/zinc/64/90/17/555649017.db2.gz KFDBHIJGICYITQ-VGSWGCGISA-N 1 2 463.618 5.739 50 0 biogenic JKAALO COc1c2c(cc3c1[C@H](CC(=O)c1cc4c(cc1C)C(C)(C)[C@@H](C)CC4(C)C)[N@H+](C)CC3)OCO2 ZINC000020111915 555649053 /nfs/dbraw/zinc/64/90/53/555649053.db2.gz BHGMUXZBNIUQAD-MBSDFSHPSA-N 1 2 477.645 6.129 50 0 biogenic JKAALO COc1c2c(cc3c1[C@H](CC(=O)c1cc4c(cc1C)C(C)(C)[C@@H](C)CC4(C)C)[N@@H+](C)CC3)OCO2 ZINC000020111915 555649054 /nfs/dbraw/zinc/64/90/54/555649054.db2.gz BHGMUXZBNIUQAD-MBSDFSHPSA-N 1 2 477.645 6.129 50 0 biogenic JKAALO C[C@H](NC(=O)CSc1nnc(C[NH+]2CCCCC2)n1Cc1ccccc1)c1ccc2ccccc2c1 ZINC000010287213 555673513 /nfs/dbraw/zinc/67/35/13/555673513.db2.gz FFBJMVRGUUTTTK-QFIPXVFZSA-N 1 2 499.684 5.435 50 0 JKAALO Clc1ccc(-c2cc3ncnc(NC[C@H](c4cccs4)[NH+]4CCOCC4)c3s2)cc1 ZINC000014074931 555679557 /nfs/dbraw/zinc/67/95/57/555679557.db2.gz JXJHGAAZNFPBIT-GOSISDBHSA-N 1 2 457.024 5.559 50 0 JKAALO COC(=O)C[C@H]([NH2+][C@H]1c2ccccc2C(=O)N1CCc1ccc(Cl)cc1)c1cccc(F)c1 ZINC000020169515 555680368 /nfs/dbraw/zinc/68/03/68/555680368.db2.gz KTRKOSWQQIFAEN-UKILVPOCSA-N 1 2 466.940 5.070 50 0 JKAALO O=C(C[NH+]1CCN(c2nc(-c3ccccc3)nc3ccccc32)CC1)Nc1ccccc1C(F)(F)F ZINC000014077231 555680784 /nfs/dbraw/zinc/68/07/84/555680784.db2.gz YSXQVKDDLGYRPW-UHFFFAOYSA-N 1 2 491.517 5.076 50 0 JKAALO Brc1ccccc1-c1nnc(C[N@@H+]2CCc3sccc3[C@@H]2c2cccs2)o1 ZINC000014110626 555690481 /nfs/dbraw/zinc/69/04/81/555690481.db2.gz PCVLSSGLSRFFEW-LJQANCHMSA-N 1 2 458.406 5.770 50 0 JKAALO Brc1ccccc1-c1nnc(C[N@H+]2CCc3sccc3[C@@H]2c2cccs2)o1 ZINC000014110626 555690483 /nfs/dbraw/zinc/69/04/83/555690483.db2.gz PCVLSSGLSRFFEW-LJQANCHMSA-N 1 2 458.406 5.770 50 0 JKAALO Clc1ccc(-c2csc3ncnc(N4CC[NH+](Cc5nc(-c6cccs6)no5)CC4)c23)cc1 ZINC000014117558 555692720 /nfs/dbraw/zinc/69/27/20/555692720.db2.gz XTILXCHQPUMCQH-UHFFFAOYSA-N 1 2 495.033 5.445 50 0 JKAALO O=c1nc(C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)[nH]c2scc(-c3ccccc3)c21 ZINC000014129090 555698417 /nfs/dbraw/zinc/69/84/17/555698417.db2.gz BUBSQVOIBIHCNK-FQEVSTJZSA-N 1 2 459.571 5.150 50 0 JKAALO O=c1nc(C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)[nH]c2scc(-c3ccccc3)c21 ZINC000014129090 555698422 /nfs/dbraw/zinc/69/84/22/555698422.db2.gz BUBSQVOIBIHCNK-FQEVSTJZSA-N 1 2 459.571 5.150 50 0 JKAALO Cc1cc2c3c(c1)C(C)(C)CC1(CCCCCC1)N3C(=O)[C@]21[NH2+]CCc2c3ccccc3[nH]c21 ZINC000014162408 555716825 /nfs/dbraw/zinc/71/68/25/555716825.db2.gz KCTCKOKFTBTJBQ-PMERELPUSA-N 1 2 453.630 5.987 50 0 JKAALO COC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000020220740 555717490 /nfs/dbraw/zinc/71/74/90/555717490.db2.gz SENYHBWNIPMINB-UHFFFAOYSA-N 1 2 486.062 5.370 50 0 JKAALO Cc1ccc2[nH+]c(COc3ccc(C(=O)N4CCC[C@H](c5nc6ccccc6[nH]5)C4)cc3)cn2c1 ZINC000010547181 555726504 /nfs/dbraw/zinc/72/65/04/555726504.db2.gz DZDQATXCEBEZDC-NRFANRHFSA-N 1 2 465.557 5.118 50 0 JKAALO CC(=O)N(c1nc(C[NH2+][C@@H](c2cccs2)c2ccc(F)cc2)cs1)c1cccc(C)c1 ZINC000014241901 555743446 /nfs/dbraw/zinc/74/34/46/555743446.db2.gz YFLRZWPFUXKTCJ-HSZRJFAPSA-N 1 2 451.592 6.216 50 0 JKAALO C[N@@H+]1CCc2c(sc3nc(SCC(=O)c4ccccc4)n(-c4ccc(Cl)cc4)c(=O)c32)C1 ZINC000020267734 555748972 /nfs/dbraw/zinc/74/89/72/555748972.db2.gz DSNSVSLVQUUDOT-UHFFFAOYSA-N 1 2 482.030 5.064 50 0 JKAALO C[N@H+]1CCc2c(sc3nc(SCC(=O)c4ccccc4)n(-c4ccc(Cl)cc4)c(=O)c32)C1 ZINC000020267734 555748973 /nfs/dbraw/zinc/74/89/73/555748973.db2.gz DSNSVSLVQUUDOT-UHFFFAOYSA-N 1 2 482.030 5.064 50 0 JKAALO CCOc1ccc(-n2c(SCCc3ccccc3)nc3sc4c(c3c2=O)CC[N@H+](C)C4)cc1 ZINC000020292305 555761827 /nfs/dbraw/zinc/76/18/27/555761827.db2.gz OUGYKZXYMGKOBA-UHFFFAOYSA-N 1 2 477.655 5.169 50 0 JKAALO CCOc1ccc(-n2c(SCCc3ccccc3)nc3sc4c(c3c2=O)CC[N@@H+](C)C4)cc1 ZINC000020292305 555761832 /nfs/dbraw/zinc/76/18/32/555761832.db2.gz OUGYKZXYMGKOBA-UHFFFAOYSA-N 1 2 477.655 5.169 50 0 JKAALO CCOc1ccc(-n2c(SCc3ccccc3)nc3sc4c(c3c2=O)CC[N@H+](C)C4)cc1 ZINC000020291895 555762025 /nfs/dbraw/zinc/76/20/25/555762025.db2.gz IJVNGVULABXZCH-UHFFFAOYSA-N 1 2 463.628 5.126 50 0 JKAALO CCOc1ccc(-n2c(SCc3ccccc3)nc3sc4c(c3c2=O)CC[N@@H+](C)C4)cc1 ZINC000020291895 555762027 /nfs/dbraw/zinc/76/20/27/555762027.db2.gz IJVNGVULABXZCH-UHFFFAOYSA-N 1 2 463.628 5.126 50 0 JKAALO CC[C@@H](C)c1ccccc1NC(=O)CSc1nnc([C@@H](C)[NH+]2CCCCC2)n1-c1ccccc1 ZINC000011214612 555766968 /nfs/dbraw/zinc/76/69/68/555766968.db2.gz VPYBIUBJVGYNSC-NHCUHLMSSA-N 1 2 477.678 6.059 50 0 JKAALO CCc1ccc(-c2noc(CSc3nnc([C@H](C)[NH+]4CCCCC4)n3-c3ccccc3)n2)cc1 ZINC000011216423 555767394 /nfs/dbraw/zinc/76/73/94/555767394.db2.gz GRMIAPWNCPVUPI-IBGZPJMESA-N 1 2 474.634 5.719 50 0 JKAALO Cc1sc2nc(SCc3c(Cl)cccc3Cl)n(CCC[NH+]3CCOCC3)c(=O)c2c1C ZINC000020343348 555777982 /nfs/dbraw/zinc/77/79/82/555777982.db2.gz RYIWKEFKLIXSGR-UHFFFAOYSA-N 1 2 498.501 5.396 50 0 JKAALO Cc1sc2nc(SCc3ccccc3C(F)(F)F)n(CCC[NH+]3CCOCC3)c(=O)c2c1C ZINC000020343395 555778247 /nfs/dbraw/zinc/77/82/47/555778247.db2.gz ZRUKMVUZZFFPKV-UHFFFAOYSA-N 1 2 497.608 5.108 50 0 JKAALO COc1ccc([C@H]2CCC[N@@H+]2CC(=O)N2CCc3sccc3[C@@H]2c2cccs2)c(OC)c1 ZINC000011455060 555782104 /nfs/dbraw/zinc/78/21/04/555782104.db2.gz PNRVGKMHCGSUKM-CJFMBICVSA-N 1 2 468.644 5.138 50 0 JKAALO COc1ccc([C@H]2CCC[N@H+]2CC(=O)N2CCc3sccc3[C@@H]2c2cccs2)c(OC)c1 ZINC000011455060 555782106 /nfs/dbraw/zinc/78/21/06/555782106.db2.gz PNRVGKMHCGSUKM-CJFMBICVSA-N 1 2 468.644 5.138 50 0 JKAALO Cc1ccc(N2CC[NH+]([C@H](c3nnc(-c4ccccc4Cl)o3)c3ccccc3)CC2)c(C)c1 ZINC000020357000 555787208 /nfs/dbraw/zinc/78/72/08/555787208.db2.gz PZIHFECYBOAUBB-VWLOTQADSA-N 1 2 458.993 5.918 50 0 JKAALO O=[P@@](c1ccccc1)([C@@H](c1ccc(Br)cc1)[NH+]1CCCCC1)N1CCCCC1 ZINC000020530044 555796006 /nfs/dbraw/zinc/79/60/06/555796006.db2.gz JTEKCZDZHMSEAY-FIPFOOKPSA-N 1 2 461.384 6.023 50 0 JKAALO Cc1cc(C)c(-n2c(SCc3cn4ccccc4[nH+]3)nnc2-c2cc3sccc3n2C)c(C)c1 ZINC000020532120 555799933 /nfs/dbraw/zinc/79/99/33/555799933.db2.gz PPNIFZXFFGQWRV-UHFFFAOYSA-N 1 2 484.654 6.353 50 0 JKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3[C@@H]3OC(=O)c4ccccc43)c2cc1OC ZINC000011690337 555799989 /nfs/dbraw/zinc/79/99/89/555799989.db2.gz SCPZQUPPLZWMOY-HHHXNRCGSA-N 1 2 471.509 5.120 50 0 biogenic JKAALO Cc1ccc(C)c(-n2c(SCc3cn4ccccc4[nH+]3)nnc2-c2cc3sccc3n2C)c1 ZINC000020532121 555800168 /nfs/dbraw/zinc/80/01/68/555800168.db2.gz HZMKQMZDJDZDPJ-UHFFFAOYSA-N 1 2 470.627 6.044 50 0 JKAALO COc1ccc(C(=O)Nc2ccc3[nH+]c(Nc4cccc(C(F)(F)F)c4)cc(C)c3c2)cc1 ZINC000020532808 555803477 /nfs/dbraw/zinc/80/34/77/555803477.db2.gz FYBOHQDXFLFKIT-UHFFFAOYSA-N 1 2 451.448 6.567 50 0 JKAALO COc1ccccc1C(=O)Nc1ccc2[nH+]c(Nc3cccc(C(F)(F)F)c3)cc(C)c2c1 ZINC000020532806 555803535 /nfs/dbraw/zinc/80/35/35/555803535.db2.gz AIIIVVZNYBBGSC-UHFFFAOYSA-N 1 2 451.448 6.567 50 0 JKAALO COc1ccc(CC(=O)Nc2ccc3[nH+]c(Nc4cccc(C(F)(F)F)c4)cc(C)c3c2)cc1OC ZINC000020532828 555803825 /nfs/dbraw/zinc/80/38/25/555803825.db2.gz PMASWSNFJKHBFU-UHFFFAOYSA-N 1 2 495.501 6.504 50 0 JKAALO Cc1cc(Nc2cccc(C(F)(F)F)c2)[nH+]c2ccc(NC(=O)COc3ccc(Cl)cc3)cc12 ZINC000020532845 555803844 /nfs/dbraw/zinc/80/38/44/555803844.db2.gz MDTZGKQWSNHMBU-UHFFFAOYSA-N 1 2 485.893 6.977 50 0 JKAALO Cc1cc(Nc2cccc(C(F)(F)F)c2)[nH+]c2ccc(NC(=O)Cn3c(=O)oc4ccccc43)cc12 ZINC000020532849 555803903 /nfs/dbraw/zinc/80/39/03/555803903.db2.gz BBVINNXZJOPVAU-UHFFFAOYSA-N 1 2 492.457 5.852 50 0 JKAALO CCCCN1C(=O)CC[C@@H](C(=O)Nc2nc(C[NH+]3CCC(C)CC3)cs2)[C@@H]1c1ccccc1OC ZINC000021135744 555850256 /nfs/dbraw/zinc/85/02/56/555850256.db2.gz FVKIRZYCGQRVLO-RDGATRHJSA-N 1 2 498.693 5.102 50 0 JKAALO Cc1nc([C@H](C)[NH2+]Cc2cc3cc4c(cc3n(Cc3cccc(C(F)(F)F)c3)c2=O)CCC4)cs1 ZINC000011910912 555858693 /nfs/dbraw/zinc/85/86/93/555858693.db2.gz PLMGGKAPHUXPTC-INIZCTEOSA-N 1 2 497.586 6.173 50 0 JKAALO COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)[N@H+](Cc1coc3ccccc3c1=O)CC2 ZINC000022023233 555862984 /nfs/dbraw/zinc/86/29/84/555862984.db2.gz GWESVLRULAMGLA-SANMLTNESA-N 1 2 461.945 5.611 50 0 JKAALO COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)[N@@H+](Cc1coc3ccccc3c1=O)CC2 ZINC000022023233 555862989 /nfs/dbraw/zinc/86/29/89/555862989.db2.gz GWESVLRULAMGLA-SANMLTNESA-N 1 2 461.945 5.611 50 0 JKAALO COc1cc(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2cccc(Cl)c2)cc2c1OCO2 ZINC000022023169 555863135 /nfs/dbraw/zinc/86/31/35/555863135.db2.gz WEFDOHHYRSNNRC-RUZDIDTESA-N 1 2 467.949 5.242 50 0 JKAALO COc1cc(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2cccc(Cl)c2)cc2c1OCO2 ZINC000022023169 555863139 /nfs/dbraw/zinc/86/31/39/555863139.db2.gz WEFDOHHYRSNNRC-RUZDIDTESA-N 1 2 467.949 5.242 50 0 JKAALO COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)[N@H+](Cc1coc3ccc(C)cc3c1=O)CC2 ZINC000022023266 555863158 /nfs/dbraw/zinc/86/31/58/555863158.db2.gz JLFQXIUMYFKVQF-MHZLTWQESA-N 1 2 475.972 5.920 50 0 JKAALO COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)[N@@H+](Cc1coc3ccc(C)cc3c1=O)CC2 ZINC000022023266 555863162 /nfs/dbraw/zinc/86/31/62/555863162.db2.gz JLFQXIUMYFKVQF-MHZLTWQESA-N 1 2 475.972 5.920 50 0 JKAALO O=C1C([C@@H](c2cccc(F)c2)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)Sc2ncnn21 ZINC000022031248 555864522 /nfs/dbraw/zinc/86/45/22/555864522.db2.gz MZGKKGMQMHGFJE-RUZDIDTESA-N 1 2 499.615 5.132 50 0 JKAALO COc1ccccc1-c1cc(CSc2nnc([C@@H](C)[NH+]3CCCCC3)n2-c2ccccc2)on1 ZINC000022077953 555872021 /nfs/dbraw/zinc/87/20/21/555872021.db2.gz QCHAMGOXUOWNQB-LJQANCHMSA-N 1 2 475.618 5.770 50 0 JKAALO O=C(Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000022130511 555879782 /nfs/dbraw/zinc/87/97/82/555879782.db2.gz CKMLKALQYUKDEL-UHFFFAOYSA-N 1 2 486.579 5.713 50 0 JKAALO COc1cc(C2SCCS2)ccc1Oc1nc(C[NH+]2CCCC2)nc2sc(C)c(C)c21 ZINC000015171374 555881746 /nfs/dbraw/zinc/88/17/46/555881746.db2.gz QFBHPYONDZNYRC-UHFFFAOYSA-N 1 2 473.689 6.183 50 0 JKAALO Cc1cccn2cc(CSc3nnc(-c4c[nH]c5ccccc54)n3-c3ccc(Cl)cc3)[nH+]c12 ZINC000015229590 555889014 /nfs/dbraw/zinc/88/90/14/555889014.db2.gz QVCNPVPSKFWFMM-UHFFFAOYSA-N 1 2 470.989 6.317 50 0 JKAALO O=C(Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2)c1nc(Cl)c(Cl)c(Cl)c1Cl ZINC000015317972 555897018 /nfs/dbraw/zinc/89/70/18/555897018.db2.gz LIHMVYJUMNENBR-UHFFFAOYSA-N 1 2 488.227 5.962 50 0 JKAALO O=C(Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2)c1nc(Cl)c(Cl)c(Cl)c1Cl ZINC000015317972 555897022 /nfs/dbraw/zinc/89/70/22/555897022.db2.gz LIHMVYJUMNENBR-UHFFFAOYSA-N 1 2 488.227 5.962 50 0 JKAALO Cc1cccc(C)c1Nc1c(-c2ccc(OC(F)(F)C(F)F)cc2)[nH+]c2ccc(Cl)cn21 ZINC000015414538 555906197 /nfs/dbraw/zinc/90/61/97/555906197.db2.gz WEJUKXJFAXFZSU-UHFFFAOYSA-N 1 2 463.862 7.252 50 0 JKAALO Cc1nc2cc(NC(=O)[C@@H]3C[C@@H](Sc4ccccn4)C[N@@H+]3Cc3ccc(F)cc3F)ccc2s1 ZINC000012130642 555911679 /nfs/dbraw/zinc/91/16/79/555911679.db2.gz NJAOWSKOAVRHMO-KNQAVFIVSA-N 1 2 496.608 5.652 50 0 JKAALO Cc1nc2cc(NC(=O)[C@@H]3C[C@@H](Sc4ccccn4)C[N@H+]3Cc3ccc(F)cc3F)ccc2s1 ZINC000012130642 555911681 /nfs/dbraw/zinc/91/16/81/555911681.db2.gz NJAOWSKOAVRHMO-KNQAVFIVSA-N 1 2 496.608 5.652 50 0 JKAALO Cc1noc2nc(-c3ccccc3F)cc(C(=O)Nc3nc(C[NH+]4CCC(C)CC4)cs3)c12 ZINC000022292431 555918214 /nfs/dbraw/zinc/91/82/14/555918214.db2.gz PEYKIUOXJMTYKR-UHFFFAOYSA-N 1 2 465.554 5.278 50 0 JKAALO C/C(=C\c1ccccc1)C[N@@H+](C)Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1 ZINC000012149519 555921533 /nfs/dbraw/zinc/92/15/33/555921533.db2.gz BDLWLCKGBMWRLZ-HMMYKYKNSA-N 1 2 476.049 6.143 50 0 JKAALO C/C(=C\c1ccccc1)C[N@H+](C)Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1 ZINC000012149519 555921534 /nfs/dbraw/zinc/92/15/34/555921534.db2.gz BDLWLCKGBMWRLZ-HMMYKYKNSA-N 1 2 476.049 6.143 50 0 JKAALO COc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nnc2[C@H](C)[NH+]2CCCCC2)cc1 ZINC000022333760 555922563 /nfs/dbraw/zinc/92/25/63/555922563.db2.gz XHGWKVCWEBJCQP-FQEVSTJZSA-N 1 2 479.650 5.170 50 0 JKAALO Cc1cc(C)c(S(=O)(=O)Nc2ccc(Nc3cc(N4CCCCC4)[nH+]c(C)n3)cc2)c(C)c1 ZINC000015671348 555928170 /nfs/dbraw/zinc/92/81/70/555928170.db2.gz VPGCAPGPKXNZHE-UHFFFAOYSA-N 1 2 465.623 5.245 50 0 JKAALO CC(C)(C)CC(=O)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000022654414 555940744 /nfs/dbraw/zinc/94/07/44/555940744.db2.gz DMPFSPHSMMQXFP-HSZRJFAPSA-N 1 2 464.984 5.457 50 0 JKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)NC3CCCCC3)CC2)c2ccc(Cl)cc2)c1 ZINC000022649569 555940836 /nfs/dbraw/zinc/94/08/36/555940836.db2.gz IEPHPLGMMSOJJB-AREMUKBSSA-N 1 2 470.057 5.566 50 0 JKAALO CCc1nc2n(n1)C(=O)C([C@@H](c1ccc(OC)c(OC)c1)[NH+]1CCC(Cc3ccccc3)CC1)S2 ZINC000022853853 555960636 /nfs/dbraw/zinc/96/06/36/555960636.db2.gz GBYAUZFEEADJIQ-XMMPIXPASA-N 1 2 492.645 5.120 50 0 JKAALO C[NH+]1CCN([C@H](CNc2nc(-c3cccnc3)nc3sc4c(c32)CCCC4)c2cccs2)CC1 ZINC000022917278 555971025 /nfs/dbraw/zinc/97/10/25/555971025.db2.gz OOUVXDFITDFQRT-HXUWFJFHSA-N 1 2 490.702 5.094 50 0 JKAALO CCCn1c(=S)n(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)nc1-c1ccc(Cl)cc1 ZINC000022918124 555971981 /nfs/dbraw/zinc/97/19/81/555971981.db2.gz DWEMJPWXPPFUBK-UHFFFAOYSA-N 1 2 476.477 5.573 50 0 JKAALO CCc1ccc(S(=O)(=O)N(Cc2cc(C[NH+]3CCOCC3)cs2)c2ccc(Cl)cc2)cc1 ZINC000015730234 555972200 /nfs/dbraw/zinc/97/22/00/555972200.db2.gz OVLDHPPHUAJYEH-UHFFFAOYSA-N 1 2 491.078 5.192 50 0 JKAALO COc1cc2c(cc1C[NH+]1CCN(C/C=C/c3ccccc3)CC1)oc(C)c2-c1ccccc1 ZINC000022918494 555972330 /nfs/dbraw/zinc/97/23/30/555972330.db2.gz BEVLXGDXETUUAG-FMIVXFBMSA-N 1 2 452.598 6.248 50 0 JKAALO O[C@H](COc1ccc2oc3ccccc3c2c1)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022924960 555977298 /nfs/dbraw/zinc/97/72/98/555977298.db2.gz FEZUOGZGLNJDFT-SANMLTNESA-N 1 2 492.619 5.733 50 0 JKAALO O=C(c1cc(-c2ccc(Br)cc2)nc2ccccc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000015739864 555983685 /nfs/dbraw/zinc/98/36/85/555983685.db2.gz WBGCJCXZHNMNEH-UHFFFAOYSA-N 1 2 473.374 5.022 50 0 JKAALO CSc1ccc([C@@H](c2oc3ccccc3c2NC(=O)c2ccc(C)cc2)[NH+]2CCN(C)CC2)cc1 ZINC000022938333 555991788 /nfs/dbraw/zinc/99/17/88/555991788.db2.gz UDJCJCBUTYUQNQ-MHZLTWQESA-N 1 2 485.653 6.052 50 0 JKAALO Cc1c(C(=O)N[C@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)sc2nc(C3CC3)nc(C)c12 ZINC000022992588 555995878 /nfs/dbraw/zinc/99/58/78/555995878.db2.gz ZUYONDZOKSZJTO-SFHVURJKSA-N 1 2 451.983 5.092 50 0 JKAALO Cc1c(C)c(OC(=O)c2ccc(Br)cc2)c(Cc2[nH]c3ccccc3[nH+]2)c(C)c1O ZINC000012528801 555997502 /nfs/dbraw/zinc/99/75/02/555997502.db2.gz USHIAWMRDSVMHN-UHFFFAOYSA-N 1 2 465.347 5.766 50 0 JKAALO Cc1oc(-c2ccc(C(=O)N(C)Cc3ccccc3)cc2)nc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000015785898 556005084 /nfs/dbraw/zinc/00/50/84/556005084.db2.gz VRAJVOQMZHDSRH-UHFFFAOYSA-N 1 2 480.612 5.244 50 0 JKAALO CCCCN(CC)C(=O)c1ccc(-c2nc(C[NH+]3CCN(c4ccccc4)CC3)c(C)o2)cc1 ZINC000015785901 556005225 /nfs/dbraw/zinc/00/52/25/556005225.db2.gz FJAHKYNCKSFWHT-UHFFFAOYSA-N 1 2 460.622 5.234 50 0 JKAALO Cc1oc(-c2ccc(C(=O)NCc3ccc(F)cc3)cc2)nc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000015785917 556005246 /nfs/dbraw/zinc/00/52/46/556005246.db2.gz KODUNTJOQDJBTM-UHFFFAOYSA-N 1 2 484.575 5.041 50 0 JKAALO COc1ccc(Cl)cc1C[NH+]1CCN(c2cc(C)nc3c(-c4ccc(C)cc4)c(C)nn32)CC1 ZINC000023114991 556011587 /nfs/dbraw/zinc/01/15/87/556011587.db2.gz STAGDLMJSLSLTI-UHFFFAOYSA-N 1 2 476.024 5.306 50 0 JKAALO CC(=O)c1ccccc1OCCSc1nnc([C@H](C)[NH+]2CCCCC2)n1-c1ccccc1 ZINC000012546118 556021896 /nfs/dbraw/zinc/02/18/96/556021896.db2.gz YPSGSCMJMXGKTQ-IBGZPJMESA-N 1 2 450.608 5.188 50 0 JKAALO CCOC(=O)c1c(NC(=O)c2ccc(OCC)cc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153718 556024026 /nfs/dbraw/zinc/02/40/26/556024026.db2.gz LRBYZAZZUROZGN-UHFFFAOYSA-N 1 2 464.587 5.134 50 0 JKAALO CCOC(=O)c1c(NC(=O)c2ccc(OCC)cc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153718 556024028 /nfs/dbraw/zinc/02/40/28/556024028.db2.gz LRBYZAZZUROZGN-UHFFFAOYSA-N 1 2 464.587 5.134 50 0 JKAALO CCOC(=O)c1c(NC(=O)c2cc(Cl)ccc2Cl)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153712 556024037 /nfs/dbraw/zinc/02/40/37/556024037.db2.gz UJCHJINGCOXNNK-UHFFFAOYSA-N 1 2 489.424 6.042 50 0 JKAALO CCOC(=O)c1c(NC(=O)c2cc(Cl)ccc2Cl)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153712 556024039 /nfs/dbraw/zinc/02/40/39/556024039.db2.gz UJCHJINGCOXNNK-UHFFFAOYSA-N 1 2 489.424 6.042 50 0 JKAALO CCOC(=O)c1c(NC(=O)c2cc(Cl)cc(Cl)c2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153713 556024140 /nfs/dbraw/zinc/02/41/40/556024140.db2.gz PTGMPXVJMZLBOJ-UHFFFAOYSA-N 1 2 489.424 6.042 50 0 JKAALO CCOC(=O)c1c(NC(=O)c2cc(Cl)cc(Cl)c2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153713 556024143 /nfs/dbraw/zinc/02/41/43/556024143.db2.gz PTGMPXVJMZLBOJ-UHFFFAOYSA-N 1 2 489.424 6.042 50 0 JKAALO CCOC(=O)c1c2c(sc1NC(=O)c1ccc3ncsc3c1)C[N@@H+](Cc1ccccc1)CC2 ZINC000023153893 556024852 /nfs/dbraw/zinc/02/48/52/556024852.db2.gz FZAZHLROOTXFEX-UHFFFAOYSA-N 1 2 477.611 5.345 50 0 JKAALO CCOC(=O)c1c2c(sc1NC(=O)c1ccc3ncsc3c1)C[N@H+](Cc1ccccc1)CC2 ZINC000023153893 556024854 /nfs/dbraw/zinc/02/48/54/556024854.db2.gz FZAZHLROOTXFEX-UHFFFAOYSA-N 1 2 477.611 5.345 50 0 JKAALO CCOc1ccc([C@H](c2oc3ccccc3c2NC(=O)c2ccccc2)[NH+]2CCOCC2)cc1 ZINC000015859535 556030508 /nfs/dbraw/zinc/03/05/08/556030508.db2.gz WTQFZRRTEBXFIA-AREMUKBSSA-N 1 2 456.542 5.505 50 0 JKAALO Cc1ccc(C(=O)Nc2c3ccccc3oc2[C@@H](c2ccc(C(C)C)cc2)[NH+]2CCOCC2)cc1 ZINC000015859615 556030801 /nfs/dbraw/zinc/03/08/01/556030801.db2.gz DDEZZUYJELYIPS-MUUNZHRXSA-N 1 2 468.597 6.539 50 0 JKAALO Cc1ccc(-c2cc(C(=O)Nc3ccc(CCc4[nH]c5ccccc5[nH+]4)cc3)c3ccccc3n2)cc1C ZINC000015861910 556034158 /nfs/dbraw/zinc/03/41/58/556034158.db2.gz GYGBPWFNVKSYRQ-UHFFFAOYSA-N 1 2 496.614 7.432 50 0 JKAALO COc1ccc2c(c1)CCc1c(C(=O)Nc3cccc(CCc4[nH]c5ccccc5[nH+]4)c3)n[nH]c1-2 ZINC000015863649 556038187 /nfs/dbraw/zinc/03/81/87/556038187.db2.gz GIFXXLXBLNPVFG-UHFFFAOYSA-N 1 2 463.541 5.098 50 0 JKAALO Cc1ccc(N2CC[NH+]([C@H](c3nnc(-c4ccc(Cl)cc4)o3)c3ccccc3)CC2)c(C)c1 ZINC000015864529 556039993 /nfs/dbraw/zinc/03/99/93/556039993.db2.gz XIZMYVGIRJYFHA-VWLOTQADSA-N 1 2 458.993 5.918 50 0 JKAALO O=C(NCc1ccc(Cl)cc1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023329048 556041938 /nfs/dbraw/zinc/04/19/38/556041938.db2.gz FQJMKLXQAPZLFR-DEOSSOPVSA-N 1 2 454.401 5.610 50 0 JKAALO Cc1ccccc1NC(=O)N1CC[NH+](CCO[C@H](c2ccccc2)c2ccc(F)c(F)c2)CC1 ZINC000023329935 556042288 /nfs/dbraw/zinc/04/22/88/556042288.db2.gz VCSLCGHUGDDROG-AREMUKBSSA-N 1 2 465.544 5.229 50 0 JKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)COCc3ccccc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023330149 556042305 /nfs/dbraw/zinc/04/23/05/556042305.db2.gz GDCLZAOFFRDXFT-MUUNZHRXSA-N 1 2 493.047 5.267 50 0 JKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3cccc(C)c3)CC2)OCc2ccc(C)cc2)c1 ZINC000023330574 556042621 /nfs/dbraw/zinc/04/26/21/556042621.db2.gz RWCSZZJRCWXLRW-NDEPHWFRSA-N 1 2 458.602 5.028 50 0 JKAALO Cc1ccc(NC(=O)N2CC[NH+](C[C@@H](OCc3cccc(C)c3)c3ccc(Cl)cc3)CC2)cc1 ZINC000023331739 556043009 /nfs/dbraw/zinc/04/30/09/556043009.db2.gz AYOKXWCOKGVCRK-HHHXNRCGSA-N 1 2 478.036 6.064 50 0 JKAALO O=C(NCc1ccc(Cl)cc1)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000023332172 556043023 /nfs/dbraw/zinc/04/30/23/556043023.db2.gz QLTOLRYOQRNFLZ-UHFFFAOYSA-N 1 2 455.936 5.235 50 0 JKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)Nc3cccc(F)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000023333338 556043328 /nfs/dbraw/zinc/04/33/28/556043328.db2.gz SKPXRUFUHHYZLS-SANMLTNESA-N 1 2 481.999 5.895 50 0 JKAALO COc1cccc(CO[C@H](C[NH+]2CCN(C(=O)CCc3ccccc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023333273 556043414 /nfs/dbraw/zinc/04/34/14/556043414.db2.gz FJCHFTOUXVXHCJ-MUUNZHRXSA-N 1 2 493.047 5.384 50 0 JKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)[C@@H]3C[C@H]3c3ccccc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023334339 556043694 /nfs/dbraw/zinc/04/36/94/556043694.db2.gz PXKNLFBGPVEJFH-NHKHRBQYSA-N 1 2 489.059 5.854 50 0 JKAALO Cc1oc(C(C)(C)C)cc1C(=O)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023334806 556044318 /nfs/dbraw/zinc/04/43/18/556044318.db2.gz JCHWXAMEFIXDPI-RUZDIDTESA-N 1 2 451.010 6.086 50 0 JKAALO COc1ccc(CC(=O)N2CC[NH+](C[C@H](OCc3cccc(C)c3)c3ccc(Cl)cc3)CC2)cc1 ZINC000023335066 556044345 /nfs/dbraw/zinc/04/43/45/556044345.db2.gz AINOXYQGUZKLOU-NDEPHWFRSA-N 1 2 493.047 5.302 50 0 JKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3cccc(C)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000023335147 556044609 /nfs/dbraw/zinc/04/46/09/556044609.db2.gz QLYFNHAUOSRUEF-MHZLTWQESA-N 1 2 479.020 5.373 50 0 JKAALO COc1ccc(NC(=O)N2CC[NH+](C[C@H](OCc3cccc(C)c3)c3ccc(Cl)cc3)CC2)cc1 ZINC000023335419 556044858 /nfs/dbraw/zinc/04/48/58/556044858.db2.gz MASSALVWADJEGT-MHZLTWQESA-N 1 2 494.035 5.765 50 0 JKAALO COc1cccc(CO[C@H](C[NH+]2CCN(C(=O)Nc3ccc(C)cc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023335773 556045386 /nfs/dbraw/zinc/04/53/86/556045386.db2.gz VCJMOHDOBAQOBC-HHHXNRCGSA-N 1 2 494.035 5.765 50 0 JKAALO COc1ccc(C)cc1NC(=O)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000023335830 556045538 /nfs/dbraw/zinc/04/55/38/556045538.db2.gz GZRAIWYLVFYYPE-UHFFFAOYSA-N 1 2 451.517 5.221 50 0 JKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3cccc(F)c3)CC2)OCc2cccc(Cl)c2)c1 ZINC000023336301 556046146 /nfs/dbraw/zinc/04/61/46/556046146.db2.gz PISJMTHKKBTWGD-SANMLTNESA-N 1 2 482.983 5.204 50 0 JKAALO CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)C[NH+]1CCC(C)CC1 ZINC000012558760 556048840 /nfs/dbraw/zinc/04/88/40/556048840.db2.gz MEKMSRGOWGRJNW-UHFFFAOYSA-N 1 2 462.615 5.929 50 0 JKAALO COc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3ccc(-n4cc[nH+]c4)cc3)[C@H]2c2ccccc2OC)cc1 ZINC000012558964 556048951 /nfs/dbraw/zinc/04/89/51/556048951.db2.gz QYIJVGJMSCKFPB-LEAFIULHSA-N 1 2 496.567 5.013 50 0 JKAALO CCn1c2ccccc2[nH+]c1CCc1cccc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c1 ZINC000015870464 556050161 /nfs/dbraw/zinc/05/01/61/556050161.db2.gz YIXACQQRFKDMDT-UHFFFAOYSA-N 1 2 487.669 6.690 50 0 JKAALO CCn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2ccc(OC)c(Cl)c2)cc1 ZINC000015870602 556050347 /nfs/dbraw/zinc/05/03/47/556050347.db2.gz YHTFJGSMNRWRGU-UHFFFAOYSA-N 1 2 469.994 5.304 50 0 JKAALO CCn1c(CCc2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)[nH+]c2ccccc21 ZINC000015870592 556050362 /nfs/dbraw/zinc/05/03/62/556050362.db2.gz KEQNWFQWSLQMRB-UHFFFAOYSA-N 1 2 457.958 5.435 50 0 JKAALO Cn1c2ccccc2[nH+]c1CCc1cccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1 ZINC000015870504 556050376 /nfs/dbraw/zinc/05/03/76/556050376.db2.gz ZOXIPVCCVFZIGC-UHFFFAOYSA-N 1 2 459.493 5.178 50 0 JKAALO CCn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2cccc(Cl)c2C)cc1 ZINC000015870617 556050452 /nfs/dbraw/zinc/05/04/52/556050452.db2.gz NAXQOAVZHNVXRR-UHFFFAOYSA-N 1 2 453.995 5.604 50 0 JKAALO Cn1c2ccccc2[nH+]c1CCc1cccc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)c1 ZINC000015870528 556050674 /nfs/dbraw/zinc/05/06/74/556050674.db2.gz JZRLSGKRVXZJSC-UHFFFAOYSA-N 1 2 473.642 6.207 50 0 JKAALO CCCn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2ccc(F)c(C)c2)cc1 ZINC000015870742 556050843 /nfs/dbraw/zinc/05/08/43/556050843.db2.gz RTTJKLWYJXVVKQ-UHFFFAOYSA-N 1 2 451.567 5.480 50 0 JKAALO CCCn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2c(C)cc(C)cc2C)cc1 ZINC000015870729 556050982 /nfs/dbraw/zinc/05/09/82/556050982.db2.gz ZGFLOFFYTOWZHH-UHFFFAOYSA-N 1 2 461.631 5.958 50 0 JKAALO Cc1ccc(-c2cc(C(=O)N3CC[NH+](Cc4noc5ccccc45)CC3)c3ccccc3n2)cc1C ZINC000015870897 556051503 /nfs/dbraw/zinc/05/15/03/556051503.db2.gz XCQPZIWXWJLHGM-UHFFFAOYSA-N 1 2 476.580 5.618 50 0 JKAALO Cc1ccc(C(=O)N2CC[NH+](C[C@H](OCc3c(F)cccc3F)c3ccc(Cl)cc3)CC2)cc1 ZINC000023424527 556052909 /nfs/dbraw/zinc/05/29/09/556052909.db2.gz CVKBAKKMPZFBMW-SANMLTNESA-N 1 2 484.974 5.643 50 0 JKAALO Cc1cccc(C(=O)N2CC[NH+](C[C@H](OCc3c(F)cccc3F)c3ccc(Cl)cc3)CC2)c1 ZINC000023425312 556053119 /nfs/dbraw/zinc/05/31/19/556053119.db2.gz NDUVGLXCVZGNSC-SANMLTNESA-N 1 2 484.974 5.643 50 0 JKAALO O=C(c1ccc(F)cc1)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023427282 556054409 /nfs/dbraw/zinc/05/44/09/556054409.db2.gz YKKBDGWFOLNZMC-VWLOTQADSA-N 1 2 488.937 5.473 50 0 JKAALO O=C(c1cccs1)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023428441 556054739 /nfs/dbraw/zinc/05/47/39/556054739.db2.gz QMZVIKKVVQGIMK-QFIPXVFZSA-N 1 2 476.976 5.396 50 0 JKAALO O=C(c1ccccc1F)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023429416 556055046 /nfs/dbraw/zinc/05/50/46/556055046.db2.gz PZYZZKUUGFPMFF-VWLOTQADSA-N 1 2 488.937 5.473 50 0 JKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3cc(C)nc(Cl)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000023430511 556055409 /nfs/dbraw/zinc/05/54/09/556055409.db2.gz MKXBSNSQBVXOMB-RUZDIDTESA-N 1 2 498.454 5.721 50 0 JKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3ccccc3Cl)CC2)OCc2cccc(Cl)c2)c1 ZINC000023431676 556056255 /nfs/dbraw/zinc/05/62/55/556056255.db2.gz PGXANYSQFNMVRH-AREMUKBSSA-N 1 2 499.438 5.718 50 0 JKAALO CC[C@@H](C)CC(=O)N1CC[NH+](Cc2cccc(-c3noc(-c4cccc(C(F)(F)F)c4)n3)c2)CC1 ZINC000023437451 556058525 /nfs/dbraw/zinc/05/85/25/556058525.db2.gz MDWGEDYZKQKNIY-GOSISDBHSA-N 1 2 486.538 5.503 50 0 JKAALO Cc1ccc([C@@H](c2ccccc2)[NH+]2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000023447692 556063852 /nfs/dbraw/zinc/06/38/52/556063852.db2.gz NTZHZJROVVFBPD-XMMPIXPASA-N 1 2 474.548 5.110 50 0 JKAALO Cc1cc(OC[C@H](O)C[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1C(C)C ZINC000023471711 556073829 /nfs/dbraw/zinc/07/38/29/556073829.db2.gz WBZUORWVFTUSPE-HHHXNRCGSA-N 1 2 458.646 5.265 50 0 JKAALO COc1ccc(NC(=O)c2c(NC(=O)C[NH+]3CCCCC3)sc3c2CC[C@@H](C(C)(C)C)C3)cc1 ZINC000015946537 556083170 /nfs/dbraw/zinc/08/31/70/556083170.db2.gz UOOWGHVDECGBGK-GOSISDBHSA-N 1 2 483.678 5.584 50 0 JKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000015998938 556103804 /nfs/dbraw/zinc/10/38/04/556103804.db2.gz RRBLMQDNOVZMLU-KEZOAJOQSA-N 1 2 495.406 5.520 50 0 JKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000015998938 556103809 /nfs/dbraw/zinc/10/38/09/556103809.db2.gz RRBLMQDNOVZMLU-KEZOAJOQSA-N 1 2 495.406 5.520 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@H+](CC(=O)Nc1c(C)cc(C)cc1C)CC2 ZINC000012770103 556110078 /nfs/dbraw/zinc/11/00/78/556110078.db2.gz UHTXULIRHOXOBF-SANMLTNESA-N 1 2 450.604 5.277 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@@H+](CC(=O)Nc1c(C)cc(C)cc1C)CC2 ZINC000012770103 556110081 /nfs/dbraw/zinc/11/00/81/556110081.db2.gz UHTXULIRHOXOBF-SANMLTNESA-N 1 2 450.604 5.277 50 0 JKAALO O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1C[N@@H+]1CCc2sccc2[C@@H]1c1ccccc1 ZINC000023989454 556113411 /nfs/dbraw/zinc/11/34/11/556113411.db2.gz WUTWJSRQPOPLRK-SANMLTNESA-N 1 2 479.605 5.149 50 0 JKAALO O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1C[N@H+]1CCc2sccc2[C@@H]1c1ccccc1 ZINC000023989454 556113415 /nfs/dbraw/zinc/11/34/15/556113415.db2.gz WUTWJSRQPOPLRK-SANMLTNESA-N 1 2 479.605 5.149 50 0 JKAALO C[C@H](c1nnc(S[C@@H](C)C(=O)N(C)Cc2cccc(F)c2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000024093188 556121040 /nfs/dbraw/zinc/12/10/40/556121040.db2.gz HLPCHFUDCPFIPY-MOPGFXCFSA-N 1 2 499.631 5.232 50 0 JKAALO C[C@H](Sc1nnc([C@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1)C(=O)N(C)Cc1cccc(F)c1 ZINC000024093192 556121049 /nfs/dbraw/zinc/12/10/49/556121049.db2.gz HLPCHFUDCPFIPY-OALUTQOASA-N 1 2 499.631 5.232 50 0 JKAALO Cc1c2cc3c(cc2oc(=O)c1CCC(=O)N1CCN(c2cccc[nH+]2)CC1)occ3-c1ccccc1 ZINC000012892580 556125054 /nfs/dbraw/zinc/12/50/54/556125054.db2.gz WMRRJBBERPNJIZ-UHFFFAOYSA-N 1 2 493.563 5.191 50 0 biogenic JKAALO CCOc1ccc(-n2c(C[NH2+][C@@H](C)c3ccc(OCC)c(OCC)c3)nc3ccccc3c2=O)cc1 ZINC000016047187 556126065 /nfs/dbraw/zinc/12/60/65/556126065.db2.gz MQYIRIBSLHSPHB-FQEVSTJZSA-N 1 2 487.600 5.433 50 0 JKAALO Cn1c(Sc2nc(C[NH+]3CCCCC3)nc3scc(-c4ccccc4)c32)nnc1-c1ccco1 ZINC000012918140 556137001 /nfs/dbraw/zinc/13/70/01/556137001.db2.gz XTBIKBMZZYHATQ-UHFFFAOYSA-N 1 2 488.642 5.884 50 0 JKAALO O=C(c1cc(-n2cnnc2)ccc1Cl)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000016400022 556137831 /nfs/dbraw/zinc/13/78/31/556137831.db2.gz BCRGFSKUSBYMDF-RUZDIDTESA-N 1 2 492.410 5.122 50 0 JKAALO COc1ccccc1NC(=O)c1ccc(NC(=O)[C@@H](C)[N@H+](C)Cc2cccc(Cl)c2Cl)cc1 ZINC000016590263 556145643 /nfs/dbraw/zinc/14/56/43/556145643.db2.gz WBZYUYCXBNIYFA-MRXNPFEDSA-N 1 2 486.399 5.713 50 0 JKAALO COc1ccccc1NC(=O)c1ccc(NC(=O)[C@@H](C)[N@@H+](C)Cc2cccc(Cl)c2Cl)cc1 ZINC000016590263 556145648 /nfs/dbraw/zinc/14/56/48/556145648.db2.gz WBZYUYCXBNIYFA-MRXNPFEDSA-N 1 2 486.399 5.713 50 0 JKAALO Cc1sc2[nH]c(C[NH2+][C@@H](C)c3ccc(Cl)cc3Cl)nc(=O)c2c1-c1ccc(C)cc1 ZINC000016634317 556148628 /nfs/dbraw/zinc/14/86/28/556148628.db2.gz BYYIFCRPFBJZJS-ZDUSSCGKSA-N 1 2 458.414 6.426 50 0 JKAALO C[C@H](c1nnc(SCc2coc(-c3ccc(F)cc3)n2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000024797152 556155747 /nfs/dbraw/zinc/15/57/47/556155747.db2.gz RUNXYPCRLHCQFQ-QGZVFWFLSA-N 1 2 481.572 6.040 50 0 JKAALO Cc1ccc(Sc2[nH+]cnc3c2c(-c2ccccc2)c(-c2ccccc2)n3Cc2ccccc2)cc1 ZINC000012955117 556161326 /nfs/dbraw/zinc/16/13/26/556161326.db2.gz HAUDRCKDSOPGRX-UHFFFAOYSA-N 1 2 483.640 8.273 50 0 JKAALO C[C@H](c1nnc(SCC(=O)N2CC[C@H](C)Sc3ccccc32)n1-c1ccc(F)cc1)[NH+](C)C ZINC000024876208 556161797 /nfs/dbraw/zinc/16/17/97/556161797.db2.gz UDFVTXOFEJFCFF-DLBZAZTESA-N 1 2 485.654 5.039 50 0 JKAALO C[C@@H](c1nnc(SCC(=O)N2CC[C@@H](C)Sc3ccccc32)n1-c1ccc(F)cc1)[NH+](C)C ZINC000024876215 556161806 /nfs/dbraw/zinc/16/18/06/556161806.db2.gz UDFVTXOFEJFCFF-SJORKVTESA-N 1 2 485.654 5.039 50 0 JKAALO CC(=O)N(c1nc(C[N@@H+]2CCC[C@H](c3nc4ccccc4s3)C2)cs1)c1ccc(C)cc1C ZINC000012975747 556168220 /nfs/dbraw/zinc/16/82/20/556168220.db2.gz FAKJTLGJDFFGDG-FQEVSTJZSA-N 1 2 476.671 6.434 50 0 JKAALO CC(=O)N(c1nc(C[N@H+]2CCC[C@H](c3nc4ccccc4s3)C2)cs1)c1ccc(C)cc1C ZINC000012975747 556168222 /nfs/dbraw/zinc/16/82/22/556168222.db2.gz FAKJTLGJDFFGDG-FQEVSTJZSA-N 1 2 476.671 6.434 50 0 JKAALO CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)CCSCc1cn2ccccc2[nH+]1 ZINC000024989324 556170648 /nfs/dbraw/zinc/17/06/48/556170648.db2.gz PKSULQMHLZCREA-UHFFFAOYSA-N 1 2 481.625 5.469 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](CC(=O)Nc1c(C)cccc1C(C)C)CC2 ZINC000012978562 556171228 /nfs/dbraw/zinc/17/12/28/556171228.db2.gz ILDORRQUBVTUOF-GDLZYMKVSA-N 1 2 458.602 5.722 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](CC(=O)Nc1c(C)cccc1C(C)C)CC2 ZINC000012978562 556171232 /nfs/dbraw/zinc/17/12/32/556171232.db2.gz ILDORRQUBVTUOF-GDLZYMKVSA-N 1 2 458.602 5.722 50 0 JKAALO C[C@@H](Sc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)CCC2 ZINC000016920040 556180237 /nfs/dbraw/zinc/18/02/37/556180237.db2.gz CNVLECUWISMTSP-HZPDHXFCSA-N 1 2 470.042 5.151 50 0 JKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3cccc4ccccc43)CC2)c2ccc(Cl)cc2)c1 ZINC000025141976 556181112 /nfs/dbraw/zinc/18/11/12/556181112.db2.gz GFFOXBMZEXINKD-PMERELPUSA-N 1 2 499.054 6.518 50 0 JKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3cccc4ccccc43)CC2)OCc2ccc(C)cc2)c1 ZINC000025142136 556181250 /nfs/dbraw/zinc/18/12/50/556181250.db2.gz QFDYOXWHBBMKAP-HKBQPEDESA-N 1 2 494.635 5.873 50 0 JKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3cccc4ccccc43)CC2)OCc2ccc(C)cc2)c1 ZINC000025142134 556181323 /nfs/dbraw/zinc/18/13/23/556181323.db2.gz QFDYOXWHBBMKAP-WJOKGBTCSA-N 1 2 494.635 5.873 50 0 JKAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@H+](CC(=O)Nc1ccccc1C(F)(F)F)CC2 ZINC000012987323 556181511 /nfs/dbraw/zinc/18/15/11/556181511.db2.gz XHYPYCRMDVKXPF-HSZRJFAPSA-N 1 2 476.520 5.370 50 0 JKAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@@H+](CC(=O)Nc1ccccc1C(F)(F)F)CC2 ZINC000012987323 556181514 /nfs/dbraw/zinc/18/15/14/556181514.db2.gz XHYPYCRMDVKXPF-HSZRJFAPSA-N 1 2 476.520 5.370 50 0 JKAALO COc1ccc(-c2cc(CSc3nnc([C@@H](C)[NH+]4CCCCC4)n3-c3ccc(F)cc3)on2)cc1 ZINC000012991232 556184089 /nfs/dbraw/zinc/18/40/89/556184089.db2.gz PGAPZLFHLWLETB-GOSISDBHSA-N 1 2 493.608 5.909 50 0 JKAALO Cc1cc(N2CCCCC2)nc(Nc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc2)[nH+]1 ZINC000017010202 556199769 /nfs/dbraw/zinc/19/97/69/556199769.db2.gz BZKINQNKMYHQEK-UHFFFAOYSA-N 1 2 465.623 5.245 50 0 JKAALO CCOC(=O)c1ccc(-n2c[nH+]c3cc(C)c(C)cc32)c(NC(=O)c2oc3ccccc3c2C)c1 ZINC000025161915 556200333 /nfs/dbraw/zinc/20/03/33/556200333.db2.gz IBHPWCBMGPKXNE-UHFFFAOYSA-N 1 2 467.525 6.126 50 0 JKAALO Cc1cc(N2CCCCC2)nc(Nc2ccc(NC(=O)c3ccc(Br)cc3)cc2)[nH+]1 ZINC000017013281 556203110 /nfs/dbraw/zinc/20/31/10/556203110.db2.gz UICZFFMNPUWUQZ-UHFFFAOYSA-N 1 2 466.383 5.534 50 0 JKAALO Cc1cc(N2CCOCC2)nc(Nc2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)[nH+]1 ZINC000017013390 556203447 /nfs/dbraw/zinc/20/34/47/556203447.db2.gz JJQNSYLIXKYJQH-UHFFFAOYSA-N 1 2 465.557 5.285 50 0 JKAALO C[C@@H](c1nnc(SCc2csc(-c3ccco3)n2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000025353771 556210236 /nfs/dbraw/zinc/21/02/36/556210236.db2.gz YMNGSJKSWKWKSQ-INIZCTEOSA-N 1 2 469.611 5.962 50 0 JKAALO COc1ccccc1[C@H]1C2=C([NH+]=C3N=CNN31)c1cc(Cl)ccc1O[C@@H]2c1ccccc1OC ZINC000025575352 556222522 /nfs/dbraw/zinc/22/25/22/556222522.db2.gz OIODIVAEPSRRCX-LOSJGSFVSA-N 1 2 472.932 5.161 50 0 JKAALO CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)[NH+]3CCN(c4cccc(Cl)c4)CC3)ccc21 ZINC000013030190 556225062 /nfs/dbraw/zinc/22/50/62/556225062.db2.gz ATOFXPLDADOEIM-LJQANCHMSA-N 1 2 461.009 5.617 50 0 JKAALO Cc1sc2[nH]c(C[N@@H+]3CCC[C@H]3c3ccc4c(c3)OCCO4)nc(=O)c2c1-c1ccc(C)cc1 ZINC000013031627 556228699 /nfs/dbraw/zinc/22/86/99/556228699.db2.gz SMECTHQUQAYBRH-FQEVSTJZSA-N 1 2 473.598 5.377 50 0 JKAALO Cc1sc2[nH]c(C[N@H+]3CCC[C@H]3c3ccc4c(c3)OCCO4)nc(=O)c2c1-c1ccc(C)cc1 ZINC000013031627 556228703 /nfs/dbraw/zinc/22/87/03/556228703.db2.gz SMECTHQUQAYBRH-FQEVSTJZSA-N 1 2 473.598 5.377 50 0 JKAALO Clc1ccccc1[C@@H](c1ccccc1)N1CC[NH+]([C@@H](c2ccccc2)c2ccccc2Cl)CC1 ZINC000025694328 556230570 /nfs/dbraw/zinc/23/05/70/556230570.db2.gz SDXOMCBRHCUNSN-RNPORBBMSA-N 1 2 487.474 7.490 50 0 JKAALO Clc1ccccc1[C@@H](c1ccccc1)[NH+]1CCN([C@@H](c2ccccc2)c2ccccc2Cl)CC1 ZINC000025694328 556230571 /nfs/dbraw/zinc/23/05/71/556230571.db2.gz SDXOMCBRHCUNSN-RNPORBBMSA-N 1 2 487.474 7.490 50 0 JKAALO COc1ccc2c(c1)C1=C([C@@H](c3ccc(Cl)cc3)O2)[C@H](c2ccc(F)cc2)N2NC=NC2=[NH+]1 ZINC000025783963 556235762 /nfs/dbraw/zinc/23/57/62/556235762.db2.gz NBAYWSXBWUEQIL-BJKOFHAPSA-N 1 2 460.896 5.292 50 0 JKAALO O=C(Nc1nc(C[NH+]2CCCCC2)cs1)c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F ZINC000025942973 556239274 /nfs/dbraw/zinc/23/92/74/556239274.db2.gz SPMFLBZQFLVTQZ-UHFFFAOYSA-N 1 2 469.920 5.239 50 0 JKAALO C[C@H](c1nnc(SCc2coc(-c3cccc(F)c3)n2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000026011292 556239993 /nfs/dbraw/zinc/23/99/93/556239993.db2.gz QVEAJFWLLKKFIS-CQSZACIVSA-N 1 2 457.962 5.630 50 0 JKAALO Cn1c2ccccc2nc1Sc1nc(C[NH+]2CCCC2)nc2scc(-c3ccccc3)c21 ZINC000013063748 556261148 /nfs/dbraw/zinc/26/11/48/556261148.db2.gz YKQIGXNSSMKQJV-UHFFFAOYSA-N 1 2 457.628 5.992 50 0 JKAALO COc1ccc(C[N@H+](C)Cn2nc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2=S)cc1 ZINC000013072651 556271515 /nfs/dbraw/zinc/27/15/15/556271515.db2.gz BFVVKJVJSDILLQ-UHFFFAOYSA-N 1 2 450.995 5.822 50 0 JKAALO COc1ccc(C[N@@H+](C)Cn2nc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2=S)cc1 ZINC000013072651 556271517 /nfs/dbraw/zinc/27/15/17/556271517.db2.gz BFVVKJVJSDILLQ-UHFFFAOYSA-N 1 2 450.995 5.822 50 0 JKAALO COc1ccc(C[N@H+](C)Cn2nc(-c3ccc(F)cc3)n(-c3ccc(F)cc3)c2=S)cc1 ZINC000013072655 556271547 /nfs/dbraw/zinc/27/15/47/556271547.db2.gz PGPIYURZZVTIMV-UHFFFAOYSA-N 1 2 452.530 5.447 50 0 JKAALO COc1ccc(C[N@@H+](C)Cn2nc(-c3ccc(F)cc3)n(-c3ccc(F)cc3)c2=S)cc1 ZINC000013072655 556271549 /nfs/dbraw/zinc/27/15/49/556271549.db2.gz PGPIYURZZVTIMV-UHFFFAOYSA-N 1 2 452.530 5.447 50 0 JKAALO COCCn1c(=S)n(C[N@@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)nc1-c1cccc(C)c1 ZINC000013072874 556271867 /nfs/dbraw/zinc/27/18/67/556271867.db2.gz WNQXCGLTOSZHDE-HXUWFJFHSA-N 1 2 479.675 5.483 50 0 JKAALO COCCn1c(=S)n(C[N@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)nc1-c1cccc(C)c1 ZINC000013072874 556271871 /nfs/dbraw/zinc/27/18/71/556271871.db2.gz WNQXCGLTOSZHDE-HXUWFJFHSA-N 1 2 479.675 5.483 50 0 JKAALO COc1ccccc1-n1c(=S)n(C[N@H+](C)Cc2ccc(C(C)(C)C)cc2)nc1-c1cccs1 ZINC000013073517 556273368 /nfs/dbraw/zinc/27/33/68/556273368.db2.gz OXDGKIPDMUZNBG-UHFFFAOYSA-N 1 2 478.687 6.527 50 0 JKAALO COc1ccccc1-n1c(=S)n(C[N@@H+](C)Cc2ccc(C(C)(C)C)cc2)nc1-c1cccs1 ZINC000013073517 556273370 /nfs/dbraw/zinc/27/33/70/556273370.db2.gz OXDGKIPDMUZNBG-UHFFFAOYSA-N 1 2 478.687 6.527 50 0 JKAALO CCOc1ccc(C[N@H+](C)Cn2nc(-c3ccc(Cl)cc3)n(Cc3ccccc3)c2=S)cc1 ZINC000013073738 556273995 /nfs/dbraw/zinc/27/39/95/556273995.db2.gz SJXKCDWDQLWIFA-UHFFFAOYSA-N 1 2 479.049 6.271 50 0 JKAALO CCOc1ccc(C[N@@H+](C)Cn2nc(-c3ccc(Cl)cc3)n(Cc3ccccc3)c2=S)cc1 ZINC000013073738 556273998 /nfs/dbraw/zinc/27/39/98/556273998.db2.gz SJXKCDWDQLWIFA-UHFFFAOYSA-N 1 2 479.049 6.271 50 0 JKAALO COc1ccc(C[N@H+](C)[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)cc1OC ZINC000013074215 556274882 /nfs/dbraw/zinc/27/48/82/556274882.db2.gz HECYHYRXNWZJIU-HSZRJFAPSA-N 1 2 458.480 5.534 50 0 JKAALO COc1ccc(C[N@@H+](C)[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)cc1OC ZINC000013074215 556274883 /nfs/dbraw/zinc/27/48/83/556274883.db2.gz HECYHYRXNWZJIU-HSZRJFAPSA-N 1 2 458.480 5.534 50 0 JKAALO CC[C@@H](NC(=O)CSc1nnc([C@@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1)c1ccc(C)cc1 ZINC000013075510 556277070 /nfs/dbraw/zinc/27/70/70/556277070.db2.gz IJUWKYKHJKALRN-HYBUGGRVSA-N 1 2 495.668 5.621 50 0 JKAALO C[C@H](c1nnc(SCc2noc(-c3ccc(Cl)cc3)n2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000028187045 556317051 /nfs/dbraw/zinc/31/70/51/556317051.db2.gz OJZXQYHEBCXYJK-CYBMUJFWSA-N 1 2 458.950 5.025 50 0 JKAALO O=C(NC[C@@H](c1ccc(Cl)cc1)[NH+]1CCCCC1)c1cc(=O)c2cc(Br)ccc2o1 ZINC000028288655 556327690 /nfs/dbraw/zinc/32/76/90/556327690.db2.gz FKOXWVFLNSVVRI-IBGZPJMESA-N 1 2 489.797 5.166 50 0 JKAALO Cc1cc2oc(C(=O)NC[C@@H](c3ccccc3Cl)[NH+]3CCCCC3)cc(=O)c2cc1Cl ZINC000028288924 556327840 /nfs/dbraw/zinc/32/78/40/556327840.db2.gz SCYCEOOQSQTWDW-FQEVSTJZSA-N 1 2 459.373 5.365 50 0 JKAALO O=C(COc1ccc(C2N(Cc3ccccc3)CC[N@@H+]2Cc2ccccc2)cc1)N1CCCCC1 ZINC000019332391 556342533 /nfs/dbraw/zinc/34/25/33/556342533.db2.gz MKFWBJGGLLPJMK-UHFFFAOYSA-N 1 2 469.629 5.095 50 0 JKAALO O=C(COc1ccc(C2N(Cc3ccccc3)CC[N@H+]2Cc2ccccc2)cc1)N1CCCCC1 ZINC000019332391 556342536 /nfs/dbraw/zinc/34/25/36/556342536.db2.gz MKFWBJGGLLPJMK-UHFFFAOYSA-N 1 2 469.629 5.095 50 0 JKAALO Cc1ccc(C)c2c(=O)c(C[NH+]3CCN(C(c4ccccc4)c4ccccc4)CC3)c(C)[nH]c12 ZINC000019367102 556346251 /nfs/dbraw/zinc/34/62/51/556346251.db2.gz URWDRMWNZGZZJQ-UHFFFAOYSA-N 1 2 451.614 5.361 50 0 JKAALO CCCCn1c(SCC(=O)N(C)C(c2ccccc2)c2ccccc2)nnc1[C@@H](CC)[NH+](C)C ZINC000029595118 556353693 /nfs/dbraw/zinc/35/36/93/556353693.db2.gz JAICPTQPNKBFMB-HSZRJFAPSA-N 1 2 479.694 5.431 50 0 JKAALO COc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccc(Cl)cc2)c(OC)c1 ZINC000019625182 556358446 /nfs/dbraw/zinc/35/84/46/556358446.db2.gz HQEINFWBEIZCLH-XMMPIXPASA-N 1 2 474.948 5.635 50 0 JKAALO O=C(NCc1ccc(Cn2cc[nH+]c2)cc1)c1ccccc1CSc1nc2ccccc2o1 ZINC000030216835 556364209 /nfs/dbraw/zinc/36/42/09/556364209.db2.gz IPFFUDXGVSMLKP-UHFFFAOYSA-N 1 2 454.555 5.295 50 0 JKAALO N=C1N(Cc2ccc(Cl)cc2)c2ccccc2[N@H+]1CC(=O)c1ccc(Br)cc1 ZINC000019757495 556366383 /nfs/dbraw/zinc/36/63/83/556366383.db2.gz WJBLFVZFSRVIPC-UHFFFAOYSA-N 1 2 454.755 5.269 50 0 JKAALO N=C1N(Cc2ccc(Cl)cc2)c2ccccc2[N@@H+]1CC(=O)c1ccc(Br)cc1 ZINC000019757495 556366387 /nfs/dbraw/zinc/36/63/87/556366387.db2.gz WJBLFVZFSRVIPC-UHFFFAOYSA-N 1 2 454.755 5.269 50 0 JKAALO Cc1[nH]c2ccc(OCC(C)C)cc2c(=O)c1C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000019793636 556372999 /nfs/dbraw/zinc/37/29/99/556372999.db2.gz AYQKWFOAWGGBNV-UHFFFAOYSA-N 1 2 495.667 5.779 50 0 JKAALO Cc1ccc(C(=O)Nc2sc3c(c2C(=O)N2CC[NH+](Cc4ccccc4)CC2)CCCCC3)cc1 ZINC000019798287 556375872 /nfs/dbraw/zinc/37/58/72/556375872.db2.gz OCIVPLAZFLRFMH-UHFFFAOYSA-N 1 2 487.669 5.536 50 0 JKAALO FC(F)(F)c1ccccc1C[NH+]1CCN(Cn2nc(C34CC5CC(CC(C5)C3)C4)oc2=S)CC1 ZINC000019815840 556382914 /nfs/dbraw/zinc/38/29/14/556382914.db2.gz XONFESLXVYCECB-UHFFFAOYSA-N 1 2 492.611 5.467 50 0 JKAALO O=C(c1cc(-c2ccc(Cl)cc2)nc2ccccc21)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000019827950 556397394 /nfs/dbraw/zinc/39/73/94/556397394.db2.gz LOMGYSBXWRCYMY-RMKNXTFCSA-N 1 2 468.000 6.026 50 0 JKAALO CCOc1cc(C(=O)Nc2nc(C[NH+]3CCC(C)CC3)cs2)ccc1OCc1cccnc1 ZINC000031890524 556409273 /nfs/dbraw/zinc/40/92/73/556409273.db2.gz MLOFYUJSJKKBKT-UHFFFAOYSA-N 1 2 466.607 5.000 50 0 JKAALO CCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)C[N@H+](C)Cc1ccc(OCC)c(OC)c1 ZINC000032654905 556466259 /nfs/dbraw/zinc/46/62/59/556466259.db2.gz OAZAHBKKVFDZOG-UHFFFAOYSA-N 1 2 452.595 5.153 50 0 JKAALO CCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)C[N@@H+](C)Cc1ccc(OCC)c(OC)c1 ZINC000032654905 556466262 /nfs/dbraw/zinc/46/62/62/556466262.db2.gz OAZAHBKKVFDZOG-UHFFFAOYSA-N 1 2 452.595 5.153 50 0 JKAALO COc1ccc(Nc2nc(CSc3nnc([C@H](C)[NH+](C)C)n3-c3ccc(F)cc3)cs2)cc1 ZINC000032691303 556470815 /nfs/dbraw/zinc/47/08/15/556470815.db2.gz RLZCTNLYAJHLFH-HNNXBMFYSA-N 1 2 484.626 5.530 50 0 JKAALO Cc1cc(C)c(NC(=O)Cn2c(C[NH+]3CCCC3)nc3sc4c(c3c2=O)CC[C@H](C)C4)c(Cl)c1 ZINC000032747330 556483963 /nfs/dbraw/zinc/48/39/63/556483963.db2.gz BOYLIVBMXVDYEP-HNNXBMFYSA-N 1 2 499.080 5.088 50 0 JKAALO Cc1ccc(-n2c(=O)c3ccccc3nc2SCc2[nH+]ccn2Cc2ccccc2)cc1F ZINC000032778951 556493349 /nfs/dbraw/zinc/49/33/49/556493349.db2.gz PNYVNZZAEKGMGS-UHFFFAOYSA-N 1 2 456.546 5.370 50 0 JKAALO Cc1cc(NC(=O)Nc2ccc3[nH+]c(N4CCCCC4)cc(C)c3c2)ccc1Br ZINC000032953798 556568743 /nfs/dbraw/zinc/56/87/43/556568743.db2.gz GDYVTSLSLXBZDW-UHFFFAOYSA-N 1 2 453.384 6.248 50 0 JKAALO CCOc1cc(C(=O)Nc2ccc(CCc3[nH]c4ccc(C)cc4[nH+]3)cc2)cc(OCC)c1OCC ZINC000032960971 556577472 /nfs/dbraw/zinc/57/74/72/556577472.db2.gz QDTKSKVVPUZYJL-UHFFFAOYSA-N 1 2 487.600 6.105 50 0 JKAALO CCOc1cc(C(=O)Nc2ccc(CCc3[nH]c4cc(C)ccc4[nH+]3)cc2)cc(OCC)c1OCC ZINC000032960971 556577473 /nfs/dbraw/zinc/57/74/73/556577473.db2.gz QDTKSKVVPUZYJL-UHFFFAOYSA-N 1 2 487.600 6.105 50 0 JKAALO CN1CCc2c1[nH+]c1ccccc1c2NC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000006212048 562937181 /nfs/dbraw/zinc/93/71/81/562937181.db2.gz LUQCNCGGPKPYSY-UHFFFAOYSA-N 1 2 459.634 6.099 50 0 JKAALO CCOc1ccccc1NC(=O)c1sc2nc3c(cc2c1N)C[N@@H+](Cc1ccccc1)CC3 ZINC000008599332 562945344 /nfs/dbraw/zinc/94/53/44/562945344.db2.gz PTCPRKYDWZFHRJ-UHFFFAOYSA-N 1 2 458.587 5.088 50 0 JKAALO CCOc1ccccc1NC(=O)c1sc2nc3c(cc2c1N)C[N@H+](Cc1ccccc1)CC3 ZINC000008599332 562945345 /nfs/dbraw/zinc/94/53/45/562945345.db2.gz PTCPRKYDWZFHRJ-UHFFFAOYSA-N 1 2 458.587 5.088 50 0 JKAALO COc1ccc([C@@H]2[NH2+][C@H](c3ccc(OC)cc3)[C@H](c3ccccc3)C(=O)[C@@H]2c2ccccc2)cc1 ZINC000035945772 563121474 /nfs/dbraw/zinc/12/14/74/563121474.db2.gz VSSKKPICNJFIMN-LPOKLPNDSA-N 1 2 463.577 6.226 50 0 JKAALO Cc1sc(NC(=O)c2ccco2)c([C@@H](c2cccnc2)[NH+]2CCN(c3ccccc3)CC2)c1C ZINC000054072967 569589125 /nfs/dbraw/zinc/58/91/25/569589125.db2.gz PSNRECAJSALLGX-RUZDIDTESA-N 1 2 472.614 5.517 50 0 JKAALO CC(=O)Nc1sc2c(c1[C@H](c1ccccn1)[NH+]1CCN(c3ccc(F)cc3)CC1)CCCC2 ZINC000054105755 569589328 /nfs/dbraw/zinc/58/93/28/569589328.db2.gz XMUBAFYFBIOYRN-VWLOTQADSA-N 1 2 464.610 5.031 50 0 JKAALO COc1ccc(Cl)cc1C[NH+]1CCN(c2cc(C(C)(C)C)nc3c(-c4ccccc4)cnn32)CC1 ZINC000054284480 569589731 /nfs/dbraw/zinc/58/97/31/569589731.db2.gz JQRNULNRFWJFCC-UHFFFAOYSA-N 1 2 490.051 5.678 50 0 JKAALO Clc1ccc(C[NH+]2CCN(c3ncnc4scc(-c5ccccc5)c43)CC2)cc1Cl ZINC000054290421 569589807 /nfs/dbraw/zinc/58/98/07/569589807.db2.gz DESVZHUPKPPKIJ-UHFFFAOYSA-N 1 2 455.414 5.987 50 0 JKAALO CCC(=O)N1c2ccccc2[C@@H](N(C(=O)C[NH+]2CCN(c3ccccc3)CC2)c2ccccc2)C[C@@H]1C ZINC000054313840 569589877 /nfs/dbraw/zinc/58/98/77/569589877.db2.gz NTOKLNOFSANHCR-OUTSHDOLSA-N 1 2 496.655 5.118 50 0 JKAALO COc1cccc(-n2c(C[N@H+](C)Cc3ccccc3)nnc2SCc2cccc(Cl)c2)c1 ZINC000055053928 569590775 /nfs/dbraw/zinc/59/07/75/569590775.db2.gz FLDCPNLMFPRLGF-UHFFFAOYSA-N 1 2 465.022 5.854 50 0 JKAALO COc1cccc(-n2c(C[N@@H+](C)Cc3ccccc3)nnc2SCc2cccc(Cl)c2)c1 ZINC000055053928 569590776 /nfs/dbraw/zinc/59/07/76/569590776.db2.gz FLDCPNLMFPRLGF-UHFFFAOYSA-N 1 2 465.022 5.854 50 0 JKAALO COc1cccc(-c2cc3c(c(OC)c2)OCC[N@H+](Cc2cccc(C(F)(F)F)c2)C3)c1OC ZINC000055310397 569591396 /nfs/dbraw/zinc/59/13/96/569591396.db2.gz LPJUPPDBBBJWLI-UHFFFAOYSA-N 1 2 473.491 5.793 50 0 JKAALO COc1cccc(-c2cc3c(c(OC)c2)OCC[N@@H+](Cc2cccc(C(F)(F)F)c2)C3)c1OC ZINC000055310397 569591397 /nfs/dbraw/zinc/59/13/97/569591397.db2.gz LPJUPPDBBBJWLI-UHFFFAOYSA-N 1 2 473.491 5.793 50 0 JKAALO COc1cccc(-n2c(C[N@H+](C)Cc3ccc(F)cc3)nnc2SCc2cccc(Cl)c2)c1 ZINC000055310337 569591539 /nfs/dbraw/zinc/59/15/39/569591539.db2.gz JRIVOSMQPFYFRQ-UHFFFAOYSA-N 1 2 483.012 5.993 50 0 JKAALO COc1cccc(-n2c(C[N@@H+](C)Cc3ccc(F)cc3)nnc2SCc2cccc(Cl)c2)c1 ZINC000055310337 569591540 /nfs/dbraw/zinc/59/15/40/569591540.db2.gz JRIVOSMQPFYFRQ-UHFFFAOYSA-N 1 2 483.012 5.993 50 0 JKAALO Cc1ccc2nc(-c3ccc(NC(=O)C[NH+]4CCN(c5ccc(F)cc5)CC4)cc3)sc2c1 ZINC000055496535 569591877 /nfs/dbraw/zinc/59/18/77/569591877.db2.gz HZTSBWDOMZMHQJ-UHFFFAOYSA-N 1 2 460.578 5.172 50 0 JKAALO C[C@@H](c1nnc(SCc2cc(-c3ccco3)on2)n1-c1ccc(Cl)cc1)[NH+]1CCCCC1 ZINC000008710825 569595878 /nfs/dbraw/zinc/59/58/78/569595878.db2.gz SBPMPUDVZADFAK-INIZCTEOSA-N 1 2 469.998 6.008 50 0 JKAALO COc1ccc(Br)cc1C[N@H+](C)Cc1csc(-c2ccc(OC)c(OC)c2)n1 ZINC000057293402 569595881 /nfs/dbraw/zinc/59/58/81/569595881.db2.gz KURNTQAFELVZLK-UHFFFAOYSA-N 1 2 463.397 5.230 50 0 JKAALO COc1ccc(Br)cc1C[N@@H+](C)Cc1csc(-c2ccc(OC)c(OC)c2)n1 ZINC000057293402 569595884 /nfs/dbraw/zinc/59/58/84/569595884.db2.gz KURNTQAFELVZLK-UHFFFAOYSA-N 1 2 463.397 5.230 50 0 JKAALO O=C(CSc1nnc(C[NH+]2CCCCC2)n1Cc1ccccc1)Nc1ccccc1-c1ccccc1 ZINC000008719245 569597478 /nfs/dbraw/zinc/59/74/78/569597478.db2.gz QVOYNCZFHPYMTL-UHFFFAOYSA-N 1 2 497.668 5.710 50 0 JKAALO CCn1c(C)cc(C(=O)CSc2nnc([C@H](C)[NH+]3CCCCC3)n2-c2ccc(OC)cc2)c1C ZINC000008720434 569598075 /nfs/dbraw/zinc/59/80/75/569598075.db2.gz MNJGHANVJPYEFR-FQEVSTJZSA-N 1 2 481.666 5.236 50 0 JKAALO COc1ccc(-n2c(S[C@@H](C)C(=O)c3c[nH]c4ccccc43)nnc2[C@H](C)[NH+]2CCCCC2)cc1 ZINC000008720414 569598105 /nfs/dbraw/zinc/59/81/05/569598105.db2.gz WLKUTJXIGSRYSL-OALUTQOASA-N 1 2 489.645 5.668 50 0 JKAALO Fc1ccc(-c2csc3ncnc(N4CC[NH+](Cc5csc(-c6ccsc6)n5)CC4)c23)cc1 ZINC000057322813 569598602 /nfs/dbraw/zinc/59/86/02/569598602.db2.gz JVNFVSDEUSTIFB-UHFFFAOYSA-N 1 2 493.658 6.005 50 0 JKAALO Cn1c(-c2ccccc2Cl)nn(C[N@@H+]2CCC[C@H](c3nc(-c4ccc(F)cc4)no3)C2)c1=S ZINC000062590068 569612379 /nfs/dbraw/zinc/61/23/79/569612379.db2.gz RTUHQNIUOVIGPS-INIZCTEOSA-N 1 2 484.988 5.298 50 0 JKAALO Cn1c(-c2ccccc2Cl)nn(C[N@H+]2CCC[C@H](c3nc(-c4ccc(F)cc4)no3)C2)c1=S ZINC000062590068 569612380 /nfs/dbraw/zinc/61/23/80/569612380.db2.gz RTUHQNIUOVIGPS-INIZCTEOSA-N 1 2 484.988 5.298 50 0 JKAALO C[C@@H]1CCc2c(sc3c2CSC(C(=O)NCC[NH+]2CCN(c4cccc(Cl)c4)CC2)=C3)C1 ZINC000063563108 569615530 /nfs/dbraw/zinc/61/55/30/569615530.db2.gz ITUKJBASZQVETN-QGZVFWFLSA-N 1 2 488.122 5.052 50 0 JKAALO CCOc1cc(C(=O)Nc2ccccc2CCc2[nH+]c3ccccc3n2C)cc(OCC)c1OCC ZINC000033019848 569618760 /nfs/dbraw/zinc/61/87/60/569618760.db2.gz QFUGWLDIFSRJTL-UHFFFAOYSA-N 1 2 487.600 5.807 50 0 JKAALO Cc1ccc(-c2cc(C(=O)Nc3ccc4[nH]c(CCc5ccccc5)[nH+]c4c3)c3ccccc3n2)cc1C ZINC000033020612 569618854 /nfs/dbraw/zinc/61/88/54/569618854.db2.gz AOXAPXLDVMJOGE-UHFFFAOYSA-N 1 2 496.614 7.432 50 0 JKAALO Cn1c2ccc(NC(=O)c3cc(-c4ccncc4)nc4ccccc43)cc2[nH+]c1CCc1ccccc1 ZINC000033020597 569618878 /nfs/dbraw/zinc/61/88/78/569618878.db2.gz JJIOGBSWOOUMQM-UHFFFAOYSA-N 1 2 483.575 6.221 50 0 JKAALO CC(C)c1ccc(-c2cc(C(=O)N3CC[NH+](C/C=C\c4ccccc4)CC3)c3ccccc3n2)cc1 ZINC000033332309 569624767 /nfs/dbraw/zinc/62/47/67/569624767.db2.gz XOZBIRVXGAQNHP-FLIBITNWSA-N 1 2 475.636 6.496 50 0 JKAALO Fc1ccc(-c2nc3sc(N4CC[NH+](Cc5cccc(F)c5)CC4)nn3c2NC2CCCC2)cc1 ZINC000064746731 569625575 /nfs/dbraw/zinc/62/55/75/569625575.db2.gz UMZQPYXUBYYZBS-UHFFFAOYSA-N 1 2 494.615 5.413 50 0 JKAALO 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/nfs/dbraw/zinc/75/57/55/569755755.db2.gz WMBGVAUCACXABH-RPLLCQBOSA-N 1 2 497.010 5.804 50 0 JKAALO CC[C@H](NC(=O)c1ccc(OC)cc1)[C@H]1c2cc(OC)c(OC)cc2CC[N@H+]1Cc1ccccc1F ZINC000036048305 569755876 /nfs/dbraw/zinc/75/58/76/569755876.db2.gz YYGDSXJGVUWWAT-LBNVMWSVSA-N 1 2 492.591 5.160 50 0 JKAALO CC[C@H](NC(=O)c1ccc(OC)cc1)[C@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1Cc1ccccc1F ZINC000036048305 569755878 /nfs/dbraw/zinc/75/58/78/569755878.db2.gz YYGDSXJGVUWWAT-LBNVMWSVSA-N 1 2 492.591 5.160 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)C[N@H+](CC(=O)c1ccc(Br)cc1)C2 ZINC000036187708 569757044 /nfs/dbraw/zinc/75/70/44/569757044.db2.gz HWBRJXKDSYCVRE-JOCHJYFZSA-N 1 2 466.375 5.297 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)C[N@@H+](CC(=O)c1ccc(Br)cc1)C2 ZINC000036187708 569757045 /nfs/dbraw/zinc/75/70/45/569757045.db2.gz HWBRJXKDSYCVRE-JOCHJYFZSA-N 1 2 466.375 5.297 50 0 JKAALO C[C@H](CCc1ccccc1)NC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)Nc2cccc(Cl)c2)CC1 ZINC000036310582 569759383 /nfs/dbraw/zinc/75/93/83/569759383.db2.gz JTTHZEGULWSHHL-QFQXNSOFSA-N 1 2 497.083 5.186 50 0 JKAALO O=C(Nc1cccc(Cl)c1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000036311609 569759555 /nfs/dbraw/zinc/75/95/55/569759555.db2.gz HUZBHXNZCVDFEC-JOCHJYFZSA-N 1 2 494.850 5.602 50 0 JKAALO CC(C)c1ccc(NC(=O)[C@H](C2CCCC2)[NH+]2CCN(C(=O)OCc3ccccc3)CC2)cc1 ZINC000036311823 569759696 /nfs/dbraw/zinc/75/96/96/569759696.db2.gz LXZVRQKKHWQTHC-SANMLTNESA-N 1 2 463.622 5.262 50 0 JKAALO CCCCc1ccc(C(=O)N2CC[NH+]([C@H](C(=O)Nc3ccc(C(C)C)cc3)C3CCCC3)CC2)cc1 ZINC000036311786 569759756 /nfs/dbraw/zinc/75/97/56/569759756.db2.gz JKQYQHUCSOGOJP-LJAQVGFWSA-N 1 2 489.704 6.108 50 0 JKAALO CC(C)c1ccc(NC(=O)[C@@H](C2CCCC2)[NH+]2CCN(C(=O)c3cc(F)cc(F)c3)CC2)cc1 ZINC000036311812 569759771 /nfs/dbraw/zinc/75/97/71/569759771.db2.gz MXJPVBJAISNIRK-RUZDIDTESA-N 1 2 469.576 5.044 50 0 JKAALO CCCC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036313916 569761475 /nfs/dbraw/zinc/76/14/75/569761475.db2.gz QFXSWIHIQSIDSD-XMMPIXPASA-N 1 2 489.616 6.128 50 0 JKAALO CCCC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036313916 569761476 /nfs/dbraw/zinc/76/14/76/569761476.db2.gz QFXSWIHIQSIDSD-XMMPIXPASA-N 1 2 489.616 6.128 50 0 JKAALO CCCCOC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036313994 569761616 /nfs/dbraw/zinc/76/16/16/569761616.db2.gz JAINBRGYCWPNHQ-VWLOTQADSA-N 1 2 489.616 5.746 50 0 JKAALO CCCCOC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036313994 569761617 /nfs/dbraw/zinc/76/16/17/569761617.db2.gz JAINBRGYCWPNHQ-VWLOTQADSA-N 1 2 489.616 5.746 50 0 JKAALO O=C(C[N@@H+]1CCc2ccccc2C1)N1N=C(c2ccccc2Cl)C[C@H]1c1ccccc1Cl ZINC000036341002 569764126 /nfs/dbraw/zinc/76/41/26/569764126.db2.gz JSJOORFIVOWJGR-VWLOTQADSA-N 1 2 464.396 5.729 50 0 JKAALO O=C(C[N@H+]1CCc2ccccc2C1)N1N=C(c2ccccc2Cl)C[C@H]1c1ccccc1Cl ZINC000036341002 569764128 /nfs/dbraw/zinc/76/41/28/569764128.db2.gz JSJOORFIVOWJGR-VWLOTQADSA-N 1 2 464.396 5.729 50 0 JKAALO COc1ccc([C@H]2CC(c3ccc(C)c(C)c3)=NN2C(=O)C[N@@H+]2CCc3ccccc3C2)c(OC)c1 ZINC000036344213 569766873 /nfs/dbraw/zinc/76/68/73/569766873.db2.gz MJNNMAXICCFOCY-MUUNZHRXSA-N 1 2 483.612 5.057 50 0 JKAALO COc1ccc([C@H]2CC(c3ccc(C)c(C)c3)=NN2C(=O)C[N@H+]2CCc3ccccc3C2)c(OC)c1 ZINC000036344213 569766874 /nfs/dbraw/zinc/76/68/74/569766874.db2.gz MJNNMAXICCFOCY-MUUNZHRXSA-N 1 2 483.612 5.057 50 0 JKAALO Cc1ccc(C)c([C@@H]2CC(c3ccc(C)c(C)c3)=NN2C(=O)C[N@@H+]2CCc3ccccc3C2)c1 ZINC000036344532 569767134 /nfs/dbraw/zinc/76/71/34/569767134.db2.gz OBMHZCKPEKZBHV-LJAQVGFWSA-N 1 2 451.614 5.656 50 0 JKAALO Cc1ccc(C)c([C@@H]2CC(c3ccc(C)c(C)c3)=NN2C(=O)C[N@H+]2CCc3ccccc3C2)c1 ZINC000036344532 569767135 /nfs/dbraw/zinc/76/71/35/569767135.db2.gz OBMHZCKPEKZBHV-LJAQVGFWSA-N 1 2 451.614 5.656 50 0 JKAALO Cc1ccc(C)c([C@H]2CC(c3ccc(C)c(C)c3)=NN2C(=O)C[N@@H+]2CCc3ccccc3C2)c1 ZINC000036344533 569767154 /nfs/dbraw/zinc/76/71/54/569767154.db2.gz OBMHZCKPEKZBHV-GDLZYMKVSA-N 1 2 451.614 5.656 50 0 JKAALO Cc1ccc(C)c([C@H]2CC(c3ccc(C)c(C)c3)=NN2C(=O)C[N@H+]2CCc3ccccc3C2)c1 ZINC000036344533 569767155 /nfs/dbraw/zinc/76/71/55/569767155.db2.gz OBMHZCKPEKZBHV-GDLZYMKVSA-N 1 2 451.614 5.656 50 0 JKAALO CCCC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036346167 569769095 /nfs/dbraw/zinc/76/90/95/569769095.db2.gz JKQDLLZYIAKIRI-VWLOTQADSA-N 1 2 473.617 6.428 50 0 JKAALO CCCC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036346167 569769096 /nfs/dbraw/zinc/76/90/96/569769096.db2.gz JKQDLLZYIAKIRI-VWLOTQADSA-N 1 2 473.617 6.428 50 0 JKAALO CCOC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1 ZINC000036346281 569769506 /nfs/dbraw/zinc/76/95/06/569769506.db2.gz GZSNPRKRDRCZHR-HSZRJFAPSA-N 1 2 479.552 5.105 50 0 JKAALO CCOC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1 ZINC000036346281 569769507 /nfs/dbraw/zinc/76/95/07/569769507.db2.gz GZSNPRKRDRCZHR-HSZRJFAPSA-N 1 2 479.552 5.105 50 0 JKAALO COc1ccc([C@H]2c3cccn3CCC[N@H+]2Cc2cccc(C(F)(F)F)c2)c(OC)c1OC ZINC000036348542 569771073 /nfs/dbraw/zinc/77/10/73/569771073.db2.gz XDDOSRASMUOEKC-QFIPXVFZSA-N 1 2 460.496 5.528 50 0 JKAALO COc1ccc([C@H]2c3cccn3CCC[N@@H+]2Cc2cccc(C(F)(F)F)c2)c(OC)c1OC ZINC000036348542 569771075 /nfs/dbraw/zinc/77/10/75/569771075.db2.gz XDDOSRASMUOEKC-QFIPXVFZSA-N 1 2 460.496 5.528 50 0 JKAALO C[C@H](C(=O)Nc1cc(Cl)ccc1Cl)[NH+]1CCC(c2nc3cc(Cl)ccc3o2)CC1 ZINC000036398296 569775305 /nfs/dbraw/zinc/77/53/05/569775305.db2.gz WXGBGTZXJQUTMK-GFCCVEGCSA-N 1 2 452.769 5.995 50 0 JKAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](CC(=O)Nc1c(C)nn(-c3ccccc3)c1C)CC2 ZINC000036446993 569775939 /nfs/dbraw/zinc/77/59/39/569775939.db2.gz MNOAFPNBWSMQQW-PMERELPUSA-N 1 2 496.611 5.093 50 0 JKAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](CC(=O)Nc1c(C)nn(-c3ccccc3)c1C)CC2 ZINC000036446993 569775940 /nfs/dbraw/zinc/77/59/40/569775940.db2.gz MNOAFPNBWSMQQW-PMERELPUSA-N 1 2 496.611 5.093 50 0 JKAALO COc1ccc(OC)c([C@@H]2CCCN2C(=O)C[N@@H+]2CCCC[C@H]2c2nc3ccccc3s2)c1 ZINC000036479430 569776233 /nfs/dbraw/zinc/77/62/33/569776233.db2.gz GZMNIZAQOGPEFP-VXKWHMMOSA-N 1 2 465.619 5.204 50 0 JKAALO COc1ccc(OC)c([C@@H]2CCCN2C(=O)C[N@H+]2CCCC[C@H]2c2nc3ccccc3s2)c1 ZINC000036479430 569776234 /nfs/dbraw/zinc/77/62/34/569776234.db2.gz GZMNIZAQOGPEFP-VXKWHMMOSA-N 1 2 465.619 5.204 50 0 JKAALO COc1ccc([C@@H]2c3c(ccc4ccccc43)Oc3ncn(CCCn4cc[nH+]c4)c(=N)c32)cc1OC ZINC000101141536 569784327 /nfs/dbraw/zinc/78/43/27/569784327.db2.gz UJEYSMYNIZCFBW-RUZDIDTESA-N 1 2 493.567 5.106 50 0 JKAALO CC(C)N(Cc1nn(-c2ccccc2)c2c1C[N@H+](Cc1cccc(F)c1)CC2)C(=O)C1CCC1 ZINC000037377897 569784529 /nfs/dbraw/zinc/78/45/29/569784529.db2.gz YZLNPUSRXBAHQO-UHFFFAOYSA-N 1 2 460.597 5.107 50 0 JKAALO CC(C)N(Cc1nn(-c2ccccc2)c2c1C[N@@H+](Cc1cccc(F)c1)CC2)C(=O)C1CCC1 ZINC000037377897 569784530 /nfs/dbraw/zinc/78/45/30/569784530.db2.gz YZLNPUSRXBAHQO-UHFFFAOYSA-N 1 2 460.597 5.107 50 0 JKAALO CCC[C@H](C(=O)NCc1ccc2c(c1)OCO2)n1c(Cc2ccc(F)cc2)[nH+]c2cc(C)c(C)cc21 ZINC000037397236 569786695 /nfs/dbraw/zinc/78/66/95/569786695.db2.gz XJUSVYBDAJFIDS-XMMPIXPASA-N 1 2 487.575 5.769 50 0 JKAALO CCC[C@H](C(=O)Nc1ccc(OC)cc1)n1c(Cc2ccc(F)cc2)[nH+]c2cc(C)c(C)cc21 ZINC000037397230 569786713 /nfs/dbraw/zinc/78/67/13/569786713.db2.gz VWHDDMWNBUAEHZ-RUZDIDTESA-N 1 2 459.565 6.372 50 0 JKAALO COc1ccc(CCNC(=O)Cn2c(Cc3ccccc3Cl)[nH+]c3cc(C)c(C)cc32)cc1OC ZINC000037397636 569786954 /nfs/dbraw/zinc/78/69/54/569786954.db2.gz DSVUTYMWNCYGHX-UHFFFAOYSA-N 1 2 492.019 5.273 50 0 JKAALO Cc1cc2[nH+]c(Cc3ccccc3Cl)n(Cc3ccc(C(=O)NCc4ccco4)cc3)c2cc1C ZINC000037398151 569787042 /nfs/dbraw/zinc/78/70/42/569787042.db2.gz GRXULKMWCLSIOV-UHFFFAOYSA-N 1 2 483.999 6.469 50 0 JKAALO CC[C@H](C(=O)NCCc1ccccn1)n1c2cc(C)c(C)cc2[nH+]c1Cc1ccccc1Cl ZINC000037398347 569787189 /nfs/dbraw/zinc/78/71/89/569787189.db2.gz IWXJLXXSFDIQJT-XMMPIXPASA-N 1 2 461.009 5.602 50 0 JKAALO Cc1ccc2c(c1)sc1nc(-c3ccc(F)cc3)c(C[NH+]3CCN(C(=O)NC(C)(C)C)CC3)n21 ZINC000037399404 569787672 /nfs/dbraw/zinc/78/76/72/569787672.db2.gz QXAYYRMSXHCEED-UHFFFAOYSA-N 1 2 479.625 5.289 50 0 JKAALO COc1ccc2c(c1)sc1nc(-c3ccccc3)c(C[NH+]3CCN(C(=O)c4ccc(C)cc4)CC3)n21 ZINC000037399594 569787884 /nfs/dbraw/zinc/78/78/84/569787884.db2.gz RMIADQZHUNLCHN-UHFFFAOYSA-N 1 2 496.636 5.491 50 0 JKAALO COc1ccc2c(c1)sc1nc(-c3ccc(C)cc3)c(C[NH+]3CCN(C(=O)CC(C)C)CC3)n21 ZINC000037403277 569788525 /nfs/dbraw/zinc/78/85/25/569788525.db2.gz JNPOGGHAPIELPE-UHFFFAOYSA-N 1 2 476.646 5.223 50 0 JKAALO COc1ccccc1C(=O)N(c1ccc(C)cc1)C1CC[NH+](Cc2c(F)cccc2F)CC1 ZINC000037570633 569795749 /nfs/dbraw/zinc/79/57/49/569795749.db2.gz TWYCIQGKXXMHLY-UHFFFAOYSA-N 1 2 450.529 5.593 50 0 JKAALO COc1ccc(N(C(=O)c2ccc(F)cc2)C2CC[NH+](Cc3c(F)cccc3F)CC2)cc1OC ZINC000037560736 569795798 /nfs/dbraw/zinc/79/57/98/569795798.db2.gz FELCJIODTOVLGP-UHFFFAOYSA-N 1 2 484.518 5.433 50 0 JKAALO Cc1ccc(N(C2CC[NH+](Cc3ccc(F)cc3F)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000037587481 569796695 /nfs/dbraw/zinc/79/66/95/569796695.db2.gz RWUBKNXGBURFAG-UHFFFAOYSA-N 1 2 470.585 5.442 50 0 JKAALO Cc1ccc(S(=O)(=O)N(c2ccc(F)cc2)C2CC[NH+](Cc3cccc(F)c3F)CC2)cc1 ZINC000037587786 569796752 /nfs/dbraw/zinc/79/67/52/569796752.db2.gz IQFITNYKMMARPJ-UHFFFAOYSA-N 1 2 474.548 5.272 50 0 JKAALO O=S(=O)(c1ccc(Cl)cc1)N(c1ccccc1)C1CC[NH+](Cc2ccc(F)cc2F)CC1 ZINC000037580741 569796766 /nfs/dbraw/zinc/79/67/66/569796766.db2.gz ONORJQABHCAKFF-UHFFFAOYSA-N 1 2 476.976 5.478 50 0 JKAALO Cc1sc(NC(=O)c2cccs2)c([C@H](c2ccc(OC(F)F)cc2)[NH+]2CCOCC2)c1C ZINC000038546104 569802615 /nfs/dbraw/zinc/80/26/15/569802615.db2.gz DPPZIQGTXUNXHQ-FQEVSTJZSA-N 1 2 478.586 5.702 50 0 JKAALO CSc1ccc([C@@H](c2c(C)c(C)sc2NC(=O)c2cccs2)[NH+]2CCOCC2)cc1 ZINC000038546098 569802665 /nfs/dbraw/zinc/80/26/65/569802665.db2.gz IEWJGDKOAPWXLB-NRFANRHFSA-N 1 2 458.674 5.822 50 0 JKAALO CCOC(=O)C1CC[NH+]([C@H](c2cc(C)sc2NC(=O)c2ccco2)c2ccccc2F)CC1 ZINC000038546360 569802916 /nfs/dbraw/zinc/80/29/16/569802916.db2.gz BZWWXBUACAULHG-QFIPXVFZSA-N 1 2 470.566 5.405 50 0 JKAALO CCOC(=O)C1CC[NH+]([C@@H](c2cc(C)sc2NC(=O)c2ccco2)c2ccc(F)cc2)CC1 ZINC000038546357 569802933 /nfs/dbraw/zinc/80/29/33/569802933.db2.gz FVKIFJTVOHNQDB-JOCHJYFZSA-N 1 2 470.566 5.405 50 0 JKAALO CCOC(=O)N1CC[NH+]([C@@H](c2cc(CC)sc2NC(=O)c2ccco2)c2ccccc2)CC1 ZINC000038546602 569803411 /nfs/dbraw/zinc/80/34/11/569803411.db2.gz CWFWZRNLQBPTJY-JOCHJYFZSA-N 1 2 467.591 5.019 50 0 JKAALO CCOC(=O)N1CC[NH+]([C@H](c2cc(CC)sc2NC(=O)c2ccco2)c2ccc(C)cc2)CC1 ZINC000038546615 569803441 /nfs/dbraw/zinc/80/34/41/569803441.db2.gz IUXWKESUSLQIFK-QHCPKHFHSA-N 1 2 481.618 5.328 50 0 JKAALO O=C(Nc1sc2c(c1[C@@H](c1ccccn1)[NH+]1CCN(c3ccccc3)CC1)CCCC2)c1ccco1 ZINC000038546632 569803539 /nfs/dbraw/zinc/80/35/39/569803539.db2.gz ADSMMCJFCKSFRR-HHHXNRCGSA-N 1 2 498.652 5.779 50 0 JKAALO CCc1cc([C@H](c2ccccc2)[NH+]2CCN(c3ccccc3F)CC2)c(NC(=O)c2ccco2)s1 ZINC000038546839 569803765 /nfs/dbraw/zinc/80/37/65/569803765.db2.gz YUNFPWKSKKVSCW-SANMLTNESA-N 1 2 489.616 6.207 50 0 JKAALO COc1ccc(OC)c([C@H](Nc2cccc[nH+]2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)c1 ZINC000038547461 569803890 /nfs/dbraw/zinc/80/38/90/569803890.db2.gz RIIXIDXRTOPVTM-VWLOTQADSA-N 1 2 489.597 6.086 50 0 JKAALO O=C(Nc1sc2c(c1[C@@H](Nc1cccc[nH+]1)c1cccc(Cl)c1)CCCC2)c1ccco1 ZINC000038547317 569803941 /nfs/dbraw/zinc/80/39/41/569803941.db2.gz UFEALXURVNXHDA-QHCPKHFHSA-N 1 2 463.990 6.722 50 0 JKAALO COc1ccc(OC)c([C@H](Nc2cccc[nH+]2)c2c(C)c(C)sc2NC(=O)c2ccccc2)c1 ZINC000038547536 569804081 /nfs/dbraw/zinc/80/40/81/569804081.db2.gz JRGOKWYMLYVHRV-VWLOTQADSA-N 1 2 473.598 6.231 50 0 JKAALO COc1cccc([C@H](Nc2cccc[nH+]2)c2c(C)c(C)sc2NC(=O)c2ccccc2)c1OC ZINC000038547524 569804204 /nfs/dbraw/zinc/80/42/04/569804204.db2.gz XMCQZZKHCIIEMH-DEOSSOPVSA-N 1 2 473.598 6.231 50 0 JKAALO COc1ccc([C@@H](Nc2cccc[nH+]2)c2c(C)c(C)sc2NC(=O)c2ccccc2)c(OC)c1 ZINC000038547518 569804220 /nfs/dbraw/zinc/80/42/20/569804220.db2.gz OTXCXCMYPOOKIN-RUZDIDTESA-N 1 2 473.598 6.231 50 0 JKAALO COc1ccc(OC)c([C@H](Nc2cccc[nH+]2)c2c(C)c(C)sc2NC(=O)c2ccco2)c1 ZINC000038547707 569804401 /nfs/dbraw/zinc/80/44/01/569804401.db2.gz CVKYCYRFGVQJQS-QHCPKHFHSA-N 1 2 463.559 5.824 50 0 JKAALO Cc1cc([C@@H](Nc2cccc[nH+]2)c2ccc(Br)cc2)c(NC(=O)c2ccco2)s1 ZINC000038550554 569804911 /nfs/dbraw/zinc/80/49/11/569804911.db2.gz NYFLKFSZZUCMMM-FQEVSTJZSA-N 1 2 468.376 6.261 50 0 JKAALO O=C(Nc1sc2c(c1[C@@H](Nc1cccc[nH+]1)c1ccccc1Cl)CCCC2)c1ccco1 ZINC000038550618 569804940 /nfs/dbraw/zinc/80/49/40/569804940.db2.gz XUIKQQPJWLOLII-QHCPKHFHSA-N 1 2 463.990 6.722 50 0 JKAALO Cc1cc([C@@H](Nc2cccc[nH+]2)c2ccc(OC(F)F)cc2)c(NC(=O)c2ccco2)s1 ZINC000038550558 569804952 /nfs/dbraw/zinc/80/49/52/569804952.db2.gz CNHNENFXRSGOKK-FQEVSTJZSA-N 1 2 455.486 6.100 50 0 JKAALO COc1ccc([C@H](Nc2cccc[nH+]2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)c(OC)c1 ZINC000038550662 569805038 /nfs/dbraw/zinc/80/50/38/569805038.db2.gz BPCZJRYQEWGVOX-VWLOTQADSA-N 1 2 489.597 6.086 50 0 JKAALO O=C(C[N@H+]1Cc2ccccc2O[C@@H](c2ccsc2)C1)N1CCC[C@@H]1c1nc2cc(F)ccc2[nH]1 ZINC000039399258 569809800 /nfs/dbraw/zinc/80/98/00/569809800.db2.gz PRNUSSOUKCTDRZ-ISKFKSNPSA-N 1 2 476.577 5.063 50 0 JKAALO O=C(C[N@@H+]1Cc2ccccc2O[C@@H](c2ccsc2)C1)N1CCC[C@@H]1c1nc2cc(F)ccc2[nH]1 ZINC000039399258 569809801 /nfs/dbraw/zinc/80/98/01/569809801.db2.gz PRNUSSOUKCTDRZ-ISKFKSNPSA-N 1 2 476.577 5.063 50 0 JKAALO O=C(NCc1ccccc1Cn1cc[nH+]c1)c1ccccc1CSc1nc2ccccc2[nH]1 ZINC000040023570 569814001 /nfs/dbraw/zinc/81/40/01/569814001.db2.gz TXRAHZHDLAASBS-UHFFFAOYSA-N 1 2 453.571 5.030 50 0 JKAALO c1sc2ncnc(Sc3nnc(C[NH+]4CCCC4)n3Cc3ccccc3)c2c1-c1ccccc1 ZINC000040023338 569814063 /nfs/dbraw/zinc/81/40/63/569814063.db2.gz YBBQFDYVXNNCJL-UHFFFAOYSA-N 1 2 484.654 5.745 50 0 JKAALO Cc1cccn2cc(COc3ccccc3C(=O)Nc3ccc(SCc4cccnc4)cc3)[nH+]c12 ZINC000040039485 569814599 /nfs/dbraw/zinc/81/45/99/569814599.db2.gz DNLMPOLSERFUFE-UHFFFAOYSA-N 1 2 480.593 6.161 50 0 JKAALO CC1CC[NH+](c2ccc(NS(=O)(=O)c3ccc4c(c3)C(=C3CCCC3)C(=O)N4C)cc2)CC1 ZINC000045895280 569840108 /nfs/dbraw/zinc/84/01/08/569840108.db2.gz FXLQJEKQIWDRSF-UHFFFAOYSA-N 1 2 465.619 5.028 50 0 JKAALO CCc1[nH+]c(C2CC2)nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c1Cc1ccc(F)cc1 ZINC000104471002 569845734 /nfs/dbraw/zinc/84/57/34/569845734.db2.gz GUQUKIPFUKHQQF-UHFFFAOYSA-N 1 2 478.999 5.262 50 0 JKAALO CCCS(=O)(=O)Nc1ccc(NC(=O)c2ccccc2SCc2cn3ccccc3[nH+]2)cc1 ZINC000048365587 569845923 /nfs/dbraw/zinc/84/59/23/569845923.db2.gz ZKIFJDKTBZJNGX-UHFFFAOYSA-N 1 2 480.615 5.031 50 0 JKAALO O=C(Nc1ccc2c(c1)OCO2)[C@@H](c1ccccc1)[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000049629681 569849907 /nfs/dbraw/zinc/84/99/07/569849907.db2.gz LKESHJOGBTVARD-MUUNZHRXSA-N 1 2 450.538 5.798 50 0 JKAALO CC(C)c1ccc(NC(=O)[C@@H](c2ccc3c(c2)OCO3)[NH+](Cc2ccccc2)Cc2ccccc2)cc1 ZINC000049629682 569849971 /nfs/dbraw/zinc/84/99/71/569849971.db2.gz HXOBZKZIRBDFNA-WJOKGBTCSA-N 1 2 492.619 6.921 50 0 JKAALO FC(F)(F)[C@@H]1CCC[N@H+](Cc2cc(Br)cc3c2O[C@@H](c2ccccc2)OC3)C1 ZINC000105888451 569853536 /nfs/dbraw/zinc/85/35/36/569853536.db2.gz WUJNCELNKSPYHE-XLIONFOSSA-N 1 2 456.302 5.831 50 0 JKAALO FC(F)(F)[C@@H]1CCC[N@@H+](Cc2cc(Br)cc3c2O[C@@H](c2ccccc2)OC3)C1 ZINC000105888451 569853537 /nfs/dbraw/zinc/85/35/37/569853537.db2.gz WUJNCELNKSPYHE-XLIONFOSSA-N 1 2 456.302 5.831 50 0 JKAALO O=C(C[C@@H](CCc1ccccc1)c1cn(Cc2ccccc2)c2ccccc12)NCC[NH+]1CCOCC1 ZINC000108821769 569859664 /nfs/dbraw/zinc/85/96/64/569859664.db2.gz KGWYUAIGHTUJOZ-MUUNZHRXSA-N 1 2 495.667 5.245 50 0 JKAALO O=S1(=O)c2ccccc2-c2cc(-c3[nH]c(C4=C[NH2+][C@@H]5C=CC=C[C@@H]45)nc3-c3ccccc3)ccc21 ZINC000109965949 569860668 /nfs/dbraw/zinc/86/06/68/569860668.db2.gz CTJPYZIQUGFRFM-GBXCKJPGSA-N 1 2 475.573 5.612 50 0 JKAALO O=S1(=O)c2ccccc2-c2cc(-c3nc(C4=C[NH2+][C@@H]5C=CC=C[C@@H]45)[nH]c3-c3ccccc3)ccc21 ZINC000109965949 569860669 /nfs/dbraw/zinc/86/06/69/569860669.db2.gz CTJPYZIQUGFRFM-GBXCKJPGSA-N 1 2 475.573 5.612 50 0 JKAALO Cc1ccc2[nH]c(CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)[nH+]c2c1 ZINC000118915776 569863014 /nfs/dbraw/zinc/86/30/14/569863014.db2.gz PNDIQIYGAYXTNR-XARXUAFMSA-N 1 2 462.722 7.460 50 0 JKAALO Cc1ccc2[nH+]c(CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)[nH]c2c1 ZINC000118915776 569863015 /nfs/dbraw/zinc/86/30/15/569863015.db2.gz PNDIQIYGAYXTNR-XARXUAFMSA-N 1 2 462.722 7.460 50 0 JKAALO Cc1ccc2[nH]c(CC[C@H](C)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)[nH+]c2c1 ZINC000118915775 569863053 /nfs/dbraw/zinc/86/30/53/569863053.db2.gz PNDIQIYGAYXTNR-KVWNZSCHSA-N 1 2 462.722 7.460 50 0 JKAALO Cc1ccc2[nH+]c(CC[C@H](C)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)[nH]c2c1 ZINC000118915775 569863054 /nfs/dbraw/zinc/86/30/54/569863054.db2.gz PNDIQIYGAYXTNR-KVWNZSCHSA-N 1 2 462.722 7.460 50 0 JKAALO Cc1ccc2[nH]c(CC[C@H](C)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@]34C)[nH+]c2c1 ZINC000118915779 569863074 /nfs/dbraw/zinc/86/30/74/569863074.db2.gz YBTASYSZWGVCAL-NNNTUAGCSA-N 1 2 478.721 6.431 50 0 JKAALO Cc1ccc2[nH+]c(CC[C@H](C)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@]34C)[nH]c2c1 ZINC000118915779 569863075 /nfs/dbraw/zinc/86/30/75/569863075.db2.gz YBTASYSZWGVCAL-NNNTUAGCSA-N 1 2 478.721 6.431 50 0 JKAALO C[C@@H](c1ccccc1)[N@H+](Cc1nc(C(=O)NC[C@H]2CCCO2)co1)Cc1ccc(C(C)(C)C)cc1 ZINC000245329979 570066502 /nfs/dbraw/zinc/06/65/02/570066502.db2.gz VZANPVKPPBWVTL-SQJMNOBHSA-N 1 2 475.633 5.644 50 0 JKAALO C[C@@H](c1ccccc1)[N@@H+](Cc1nc(C(=O)NC[C@H]2CCCO2)co1)Cc1ccc(C(C)(C)C)cc1 ZINC000245329979 570066503 /nfs/dbraw/zinc/06/65/03/570066503.db2.gz VZANPVKPPBWVTL-SQJMNOBHSA-N 1 2 475.633 5.644 50 0 JKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000247749707 570069130 /nfs/dbraw/zinc/06/91/30/570069130.db2.gz RRBLMQDNOVZMLU-LWSSLDFYSA-N 1 2 495.406 5.520 50 0 JKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000247749707 570069132 /nfs/dbraw/zinc/06/91/32/570069132.db2.gz RRBLMQDNOVZMLU-LWSSLDFYSA-N 1 2 495.406 5.520 50 0 JKAALO Cc1ccc(OC[C@@H](O)C[N@@H+]2CCn3c4ccc(C5CCCCC5)cc4c4c3[C@H]2CCC4)cc1 ZINC000248000859 570072489 /nfs/dbraw/zinc/07/24/89/570072489.db2.gz DBPRTXMMIJEAHQ-PWUYWRBVSA-N 1 2 458.646 6.130 50 0 JKAALO Cc1ccc(OC[C@@H](O)C[N@H+]2CCn3c4ccc(C5CCCCC5)cc4c4c3[C@H]2CCC4)cc1 ZINC000248000859 570072491 /nfs/dbraw/zinc/07/24/91/570072491.db2.gz DBPRTXMMIJEAHQ-PWUYWRBVSA-N 1 2 458.646 6.130 50 0 JKAALO Cc1ccc2[nH]c(CC[C@H](C)[C@@H]3CC[C@@H]4[C@@H]5CC[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C)[nH+]c2c1 ZINC000253615102 570105046 /nfs/dbraw/zinc/10/50/46/570105046.db2.gz YBTASYSZWGVCAL-BAVDOLFWSA-N 1 2 478.721 6.431 50 0 JKAALO Cc1ccc2[nH+]c(CC[C@H](C)[C@@H]3CC[C@@H]4[C@@H]5CC[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C)[nH]c2c1 ZINC000253615102 570105047 /nfs/dbraw/zinc/10/50/47/570105047.db2.gz YBTASYSZWGVCAL-BAVDOLFWSA-N 1 2 478.721 6.431 50 0 JKAALO COc1cc(C[N@H+](C)Cc2nnc(SCc3ccccc3C)n2-c2cccc(Cl)c2)ccc1O ZINC000299783395 570176665 /nfs/dbraw/zinc/17/66/65/570176665.db2.gz YWZRXCIGSAKEAL-UHFFFAOYSA-N 1 2 495.048 5.868 50 0 JKAALO COc1cc(C[N@@H+](C)Cc2nnc(SCc3ccccc3C)n2-c2cccc(Cl)c2)ccc1O ZINC000299783395 570176666 /nfs/dbraw/zinc/17/66/66/570176666.db2.gz YWZRXCIGSAKEAL-UHFFFAOYSA-N 1 2 495.048 5.868 50 0 JKAALO O=C(c1ccccc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@@H+]2[C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000390826135 570185382 /nfs/dbraw/zinc/18/53/82/570185382.db2.gz CPCVLAVLDOABTR-INADMSBESA-N 1 2 487.943 5.157 50 0 JKAALO O=C(c1ccccc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCC[N@H+]2[C@]12C(=O)Nc1ccc(Cl)cc12 ZINC000390826135 570185383 /nfs/dbraw/zinc/18/53/83/570185383.db2.gz CPCVLAVLDOABTR-INADMSBESA-N 1 2 487.943 5.157 50 0 JKAALO CCOc1ccc([C@H](C2Sc3nc(C)nn3C2=O)[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000022626397 126344135 /nfs/dbraw/zinc/34/41/35/126344135.db2.gz FNBNPADASLEPQY-HSZRJFAPSA-N 1 2 462.619 5.248 50 0 JKAALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(Br)o4)cc3n2)cc1 ZINC000001057273 194011259 /nfs/dbraw/zinc/01/12/59/194011259.db2.gz ADARGRNXBAKVEU-UHFFFAOYSA-N 1 2 468.355 5.183 50 0 JKAALO CSc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000001079755 194019879 /nfs/dbraw/zinc/01/98/79/194019879.db2.gz VEAVEGKUPMNALI-RUZDIDTESA-N 1 2 454.599 6.303 50 0 JKAALO COc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3[nH+]c4ccccc4n32)c(OC)c1 ZINC000001080674 194020229 /nfs/dbraw/zinc/02/02/29/194020229.db2.gz IEQHBJQTPGJDJS-AREMUKBSSA-N 1 2 468.557 5.598 50 0 JKAALO COc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccc(C)cc2)c(OC)c1 ZINC000001080496 194020344 /nfs/dbraw/zinc/02/03/44/194020344.db2.gz VSHMIDTUBDMWAX-VWLOTQADSA-N 1 2 454.530 5.290 50 0 JKAALO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3Nc2ccc(OC)c(OC)c2)cc1 ZINC000001447736 194122948 /nfs/dbraw/zinc/12/29/48/194122948.db2.gz VVJDDFGXYKXCBB-UHFFFAOYSA-N 1 2 466.541 6.247 50 0 JKAALO CC[N@H+](CCCNC(=O)c1oc(=O)c2ccccc2c1-c1ccc(C)cc1)c1cccc(C)c1 ZINC000002939948 194174797 /nfs/dbraw/zinc/17/47/97/194174797.db2.gz XOUGSEATPBTEHX-UHFFFAOYSA-N 1 2 454.570 5.723 50 0 JKAALO CC[N@@H+](CCCNC(=O)c1oc(=O)c2ccccc2c1-c1ccc(C)cc1)c1cccc(C)c1 ZINC000002939948 194174798 /nfs/dbraw/zinc/17/47/98/194174798.db2.gz XOUGSEATPBTEHX-UHFFFAOYSA-N 1 2 454.570 5.723 50 0 JKAALO CC[N@H+](CCCNC(=O)c1cc(Sc2cccc(Cl)c2)nc2ccccc21)c1cccc(C)c1 ZINC000003010169 194203692 /nfs/dbraw/zinc/20/36/92/194203692.db2.gz DOQZLRACHVWMIW-UHFFFAOYSA-N 1 2 490.072 6.994 50 0 JKAALO CC[N@@H+](CCCNC(=O)c1cc(Sc2cccc(Cl)c2)nc2ccccc21)c1cccc(C)c1 ZINC000003010169 194203697 /nfs/dbraw/zinc/20/36/97/194203697.db2.gz DOQZLRACHVWMIW-UHFFFAOYSA-N 1 2 490.072 6.994 50 0 JKAALO CC[N@H+](CCCNC(=O)c1cc(Sc2ccc(F)cc2)nc2ccccc21)c1ccccc1 ZINC000003040015 194214956 /nfs/dbraw/zinc/21/49/56/194214956.db2.gz PWWFRRRURMFLHF-UHFFFAOYSA-N 1 2 459.590 6.172 50 0 JKAALO CC[N@@H+](CCCNC(=O)c1cc(Sc2ccc(F)cc2)nc2ccccc21)c1ccccc1 ZINC000003040015 194214959 /nfs/dbraw/zinc/21/49/59/194214959.db2.gz PWWFRRRURMFLHF-UHFFFAOYSA-N 1 2 459.590 6.172 50 0 JKAALO CCCC[N@H+](CCCNC(=O)c1cc(Sc2ccc(F)cc2)nc2ccccc21)c1ccccc1 ZINC000003040026 194214994 /nfs/dbraw/zinc/21/49/94/194214994.db2.gz ZYAWMHGWGWYEBD-UHFFFAOYSA-N 1 2 487.644 6.952 50 0 JKAALO CCCC[N@@H+](CCCNC(=O)c1cc(Sc2ccc(F)cc2)nc2ccccc21)c1ccccc1 ZINC000003040026 194214997 /nfs/dbraw/zinc/21/49/97/194214997.db2.gz ZYAWMHGWGWYEBD-UHFFFAOYSA-N 1 2 487.644 6.952 50 0 JKAALO CC[N@H+](CCCNC(=O)c1ccc(Sc2ccc(F)cc2)c(NC(C)=O)c1)c1ccccc1 ZINC000003048813 194218165 /nfs/dbraw/zinc/21/81/65/194218165.db2.gz UMYNURCKONWGQZ-UHFFFAOYSA-N 1 2 465.594 5.582 50 0 JKAALO CC[N@@H+](CCCNC(=O)c1ccc(Sc2ccc(F)cc2)c(NC(C)=O)c1)c1ccccc1 ZINC000003048813 194218166 /nfs/dbraw/zinc/21/81/66/194218166.db2.gz UMYNURCKONWGQZ-UHFFFAOYSA-N 1 2 465.594 5.582 50 0 JKAALO CCC[C@@H](CC)C[NH+]1C(C)=CC(=C(c2nc3ccccc3s2)c2nc3ccccc3s2)C=C1C ZINC000003176597 194234628 /nfs/dbraw/zinc/23/46/28/194234628.db2.gz OAKVLWHTXPZMLI-OAQYLSRUSA-N 1 2 485.722 8.657 50 0 JKAALO Cc1sc2nc(C[NH+]3CCCCC3)nc(Sc3ncc(C(F)(F)F)cc3Cl)c2c1C ZINC000003279279 194261104 /nfs/dbraw/zinc/26/11/04/194261104.db2.gz DDVCDIPPSDNXJG-UHFFFAOYSA-N 1 2 472.989 6.512 50 0 JKAALO COc1cccc([C@H]2c3c(C)nn(-c4ccccc4)c3[NH+]=C3N(Cc4ccccc4)c4ccccc4N32)c1 ZINC000003289821 194266442 /nfs/dbraw/zinc/26/64/42/194266442.db2.gz UDGIIVRZEGDMFV-PMERELPUSA-N 1 2 497.602 6.807 50 0 JKAALO C[C@H](c1nnc(S[C@@H](C)C(=O)Nc2cccc(Cl)c2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000003375966 194307453 /nfs/dbraw/zinc/30/74/53/194307453.db2.gz XJYCORNHNNFWBB-KGLIPLIRSA-N 1 2 464.422 5.316 50 0 JKAALO C[C@@H](c1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000003376245 194307784 /nfs/dbraw/zinc/30/77/84/194307784.db2.gz FONXCHOSEZXRHA-SFHVURJKSA-N 1 2 486.085 5.463 50 0 JKAALO CC[C@H](c1nnc(SCc2cc(=O)oc3cc(C)c(C(C)C)cc23)n1Cc1ccccc1)[NH+](C)C ZINC000003553175 194337173 /nfs/dbraw/zinc/33/71/73/194337173.db2.gz YPNGQIOYTICDAH-XMMPIXPASA-N 1 2 490.673 6.170 50 0 JKAALO CC[C@@H](c1nnc(SCC(=O)N(CC)c2cccc3ccccc32)n1Cc1ccccc1)[NH+](C)C ZINC000003553114 194337221 /nfs/dbraw/zinc/33/72/21/194337221.db2.gz VLPJDFGNHUPDCS-DEOSSOPVSA-N 1 2 487.673 5.638 50 0 JKAALO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3SCc2ccc(C)cc2)cc1 ZINC000003658775 194354423 /nfs/dbraw/zinc/35/44/23/194354423.db2.gz JBUJVXMBAIRDBU-UHFFFAOYSA-N 1 2 451.595 7.087 50 0 JKAALO O=C(CSc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(F)cc1)OCc1ccccc1 ZINC000003658668 194354496 /nfs/dbraw/zinc/35/44/96/194354496.db2.gz FVCWHKQUCHHQEM-UHFFFAOYSA-N 1 2 469.541 6.062 50 0 JKAALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4Cl)cc3n2)cc1 ZINC000004122954 194380492 /nfs/dbraw/zinc/38/04/92/194380492.db2.gz HKTQMLSZYFWPRQ-UHFFFAOYSA-N 1 2 493.036 5.355 50 0 JKAALO Cc1cccc(C)c1Nc1c(CN2C(=O)c3ccccc3C2=O)[nH+]c2ccc(Br)cn21 ZINC000004789117 194399502 /nfs/dbraw/zinc/39/95/02/194399502.db2.gz LETNZAOCIDQZGD-UHFFFAOYSA-N 1 2 475.346 5.253 50 0 JKAALO Cc1cc(N2CCC(C)CC2)[nH+]c2ccc(NC(=O)Cc3ccccc3Br)cc12 ZINC000004757623 194394857 /nfs/dbraw/zinc/39/48/57/194394857.db2.gz ZLRPEZXQUOLUFT-UHFFFAOYSA-N 1 2 452.396 5.723 50 0 JKAALO CC[N@H+](CCCNC(=O)c1cnc(Nc2ccccc2OC)c2ccccc12)c1cccc(C)c1 ZINC000004760895 194395842 /nfs/dbraw/zinc/39/58/42/194395842.db2.gz FLYFQYLIJCNXAH-UHFFFAOYSA-N 1 2 468.601 5.942 50 0 JKAALO CC[N@@H+](CCCNC(=O)c1cnc(Nc2ccccc2OC)c2ccccc12)c1cccc(C)c1 ZINC000004760895 194395845 /nfs/dbraw/zinc/39/58/45/194395845.db2.gz FLYFQYLIJCNXAH-UHFFFAOYSA-N 1 2 468.601 5.942 50 0 JKAALO COc1cccc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3[nH+]c4ccccc4n32)c1OC ZINC000004768015 194398515 /nfs/dbraw/zinc/39/85/15/194398515.db2.gz XKMMRWLHVJACFM-RUZDIDTESA-N 1 2 468.557 5.598 50 0 JKAALO CCOc1ccccc1[C@H]1C(C(=O)Nc2ccccc2OC)=C(C)Nc2[nH+]c3ccccc3n21 ZINC000004786755 194398874 /nfs/dbraw/zinc/39/88/74/194398874.db2.gz PWZOAKPGSJHZGS-VWLOTQADSA-N 1 2 454.530 5.371 50 0 JKAALO C[C@@H](c1nnc(SCC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000009101022 194529663 /nfs/dbraw/zinc/52/96/63/194529663.db2.gz NUHWSFLSYHAFBJ-KSKOPSKJSA-N 1 2 459.059 5.421 50 0 JKAALO CSc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccnc2)N2NC=NC2=[NH+]3)cc1 ZINC000009309592 194682058 /nfs/dbraw/zinc/68/20/58/194682058.db2.gz LSKTXMXEBRWLGK-GOTSBHOMSA-N 1 2 459.962 5.261 50 0 JKAALO CC[N@H+](CCCNC(=O)c1ccc2c(c1)sc1nc(-c3ccc(F)cc3)cn21)c1cccc(C)c1 ZINC000009406584 194747215 /nfs/dbraw/zinc/74/72/15/194747215.db2.gz GNFVAPSPIBWMKN-UHFFFAOYSA-N 1 2 486.616 6.310 50 0 JKAALO CC[N@@H+](CCCNC(=O)c1ccc2c(c1)sc1nc(-c3ccc(F)cc3)cn21)c1cccc(C)c1 ZINC000009406584 194747217 /nfs/dbraw/zinc/74/72/17/194747217.db2.gz GNFVAPSPIBWMKN-UHFFFAOYSA-N 1 2 486.616 6.310 50 0 JKAALO Cc1[nH+]c2ccccc2n1CCc1nc2c3ccccc3nc(NCCc3cccc(C)c3)n2n1 ZINC000009831129 194981054 /nfs/dbraw/zinc/98/10/54/194981054.db2.gz RAAIVFMPMGFBKK-UHFFFAOYSA-N 1 2 461.573 5.141 50 0 JKAALO O=C(CSc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)Nc1ccccc1Oc1ccccc1 ZINC000009874925 195008134 /nfs/dbraw/zinc/00/81/34/195008134.db2.gz QBZKCKDRMDDDSH-UHFFFAOYSA-N 1 2 485.613 5.386 50 0 JKAALO C[C@H](Sc1nnc(C[NH+]2CCCCC2)n1-c1ccc(F)cc1)C(=O)N[C@H]1CCCc2ccccc21 ZINC000009881632 195009665 /nfs/dbraw/zinc/00/96/65/195009665.db2.gz KGJJDAPPUFYYTA-CYFREDJKSA-N 1 2 493.652 5.067 50 0 JKAALO CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)Sc1nnc(C[NH+]2CCCCC2)n1-c1ccc(F)cc1 ZINC000009881578 195009688 /nfs/dbraw/zinc/00/96/88/195009688.db2.gz KWHZXGXAAWCVFL-VQTJNVASSA-N 1 2 495.668 6.025 50 0 JKAALO CC(C)N(C(=O)CSc1nnc(C[NH+]2CCCCC2)n1-c1ccccc1C(F)(F)F)C(C)C ZINC000009946381 195030782 /nfs/dbraw/zinc/03/07/82/195030782.db2.gz MTNPDAQCJUJOEH-UHFFFAOYSA-N 1 2 483.604 5.010 50 0 JKAALO C[C@@H](c1nnc(SCc2nnc(-c3ccccc3)o2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000009952434 195034497 /nfs/dbraw/zinc/03/44/97/195034497.db2.gz YTGHMDXLUWMAQJ-KRWDZBQOSA-N 1 2 464.570 5.296 50 0 JKAALO C[C@@H](c1nnc(SCc2nc3cc(F)c(F)cc3[nH]2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000012602724 195047894 /nfs/dbraw/zinc/04/78/94/195047894.db2.gz VBLGWTYWLPNPMU-AWEZNQCLSA-N 1 2 472.540 5.400 50 0 JKAALO COc1cc(C(=O)N[C@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)cc(Cl)c1OCC(C)C ZINC000012603304 195048331 /nfs/dbraw/zinc/04/83/31/195048331.db2.gz JFKMHBMHNZIPKJ-FQEVSTJZSA-N 1 2 462.377 5.290 50 0 JKAALO COc1ccc(-c2[nH]c3ccc(F)cc3c2CCC(=O)NCc2ccc(Cn3cc[nH+]c3)cc2)cc1 ZINC000012603690 195048588 /nfs/dbraw/zinc/04/85/88/195048588.db2.gz YAOGGCBVAIWTRT-UHFFFAOYSA-N 1 2 482.559 5.476 50 0 JKAALO C[C@H](c1nnc(SCC(=O)Nc2cccc3ccccc32)n1-c1ccccc1)[NH+]1CCCCC1 ZINC000012608931 195053254 /nfs/dbraw/zinc/05/32/54/195053254.db2.gz WZMHQRKTUVTLFD-HXUWFJFHSA-N 1 2 471.630 5.698 50 0 JKAALO C[C@H](Sc1nnc(C[NH+]2CCCCC2)n1-c1ccccc1)C(=O)Nc1ncc(Cl)cc1Cl ZINC000012609451 195053644 /nfs/dbraw/zinc/05/36/44/195053644.db2.gz XZFGQCVVPSFDBW-HNNXBMFYSA-N 1 2 491.448 5.074 50 0 JKAALO COc1ccc([C@H]2c3c(C)nn(-c4ccccc4)c3[NH+]=C3N(Cc4ccccc4)c4ccccc4N32)cc1 ZINC000012612080 195054456 /nfs/dbraw/zinc/05/44/56/195054456.db2.gz RJOJLTIJLFTDPA-PMERELPUSA-N 1 2 497.602 6.807 50 0 JKAALO Cc1cc(C)c(NC(=O)CSc2nnc([C@@H](C)[NH+](C)C)n2-c2ccc(F)cc2)c(Cl)c1 ZINC000012596154 195043482 /nfs/dbraw/zinc/04/34/82/195043482.db2.gz BYHXBZBZWOCBSF-OAHLLOKOSA-N 1 2 461.994 5.030 50 0 JKAALO Cc1occc1-c1nnc(Sc2nc(C[NH+]3CCC(C)CC3)nc3sc4c(c32)CCC4)n1C ZINC000012647928 195074464 /nfs/dbraw/zinc/07/44/64/195074464.db2.gz ZMFQNODVGMOAOG-UHFFFAOYSA-N 1 2 480.663 5.260 50 0 JKAALO O=C(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)NCc1ccc(Cn2cc[nH+]c2)cc1 ZINC000012628838 195061140 /nfs/dbraw/zinc/06/11/40/195061140.db2.gz BMQMAYQCDVHKSI-UHFFFAOYSA-N 1 2 481.987 5.296 50 0 JKAALO O=C(c1ccccc1SCc1cn2ccccc2[nH+]1)N1CCC[C@H](c2nc3ccccc3s2)C1 ZINC000012628995 195061171 /nfs/dbraw/zinc/06/11/71/195061171.db2.gz CXUVEFXDIJUKEV-IBGZPJMESA-N 1 2 484.650 6.256 50 0 JKAALO Brc1ccc(-c2nnc(C[N@@H+]3CCc4sccc4[C@H]3c3cccs3)o2)cc1 ZINC000012686338 195086089 /nfs/dbraw/zinc/08/60/89/195086089.db2.gz BUAHPCSKMOHLFI-IBGZPJMESA-N 1 2 458.406 5.770 50 0 JKAALO Brc1ccc(-c2nnc(C[N@H+]3CCc4sccc4[C@H]3c3cccs3)o2)cc1 ZINC000012686338 195086090 /nfs/dbraw/zinc/08/60/90/195086090.db2.gz BUAHPCSKMOHLFI-IBGZPJMESA-N 1 2 458.406 5.770 50 0 JKAALO Brc1ccc(-c2nnc(C[N@@H+]3CCc4sccc4[C@@H]3c3cccs3)o2)cc1 ZINC000012686333 195086109 /nfs/dbraw/zinc/08/61/09/195086109.db2.gz BUAHPCSKMOHLFI-LJQANCHMSA-N 1 2 458.406 5.770 50 0 JKAALO Brc1ccc(-c2nnc(C[N@H+]3CCc4sccc4[C@@H]3c3cccs3)o2)cc1 ZINC000012686333 195086112 /nfs/dbraw/zinc/08/61/12/195086112.db2.gz BUAHPCSKMOHLFI-LJQANCHMSA-N 1 2 458.406 5.770 50 0 JKAALO Brc1ccc(-c2nnc(SCc3cn4ccccc4[nH+]3)n2C2CCCCC2)cc1 ZINC000012659268 195079097 /nfs/dbraw/zinc/07/90/97/195079097.db2.gz NXQLSBAQJPRKJT-UHFFFAOYSA-N 1 2 468.424 6.153 50 0 JKAALO CCCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1C[N@H+](C)[C@H](c1ccccc1)c1ccc(F)cc1 ZINC000012767208 195114613 /nfs/dbraw/zinc/11/46/13/195114613.db2.gz OMTOYRNYHNATSX-HHHXNRCGSA-N 1 2 494.636 5.057 50 0 JKAALO CCCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1C[N@@H+](C)[C@H](c1ccccc1)c1ccc(F)cc1 ZINC000012767208 195114615 /nfs/dbraw/zinc/11/46/15/195114615.db2.gz OMTOYRNYHNATSX-HHHXNRCGSA-N 1 2 494.636 5.057 50 0 JKAALO CCOc1cc2c(cc1C[NH2+][C@H](C)c1nc(=O)c3c(-c4cccs4)csc3[nH]1)O[C@H](C)C2 ZINC000012769837 195116630 /nfs/dbraw/zinc/11/66/30/195116630.db2.gz CZXNSCWUBBGTJO-ZIAGYGMSSA-N 1 2 467.616 5.286 50 0 JKAALO Cc1ccc(-c2cnc(-c3ccccc3C(=O)NC[C@H](c3cccs3)[NH+]3CCOCC3)o2)cc1 ZINC000012798136 195137366 /nfs/dbraw/zinc/13/73/66/195137366.db2.gz SHRMBAXSTFBSSV-HSZRJFAPSA-N 1 2 473.598 5.182 50 0 JKAALO O=C(C[NH+]1CCC(C(=O)Nc2ccccc2)CC1)N1N=C(c2cc3ccccc3o2)C[C@H]1c1ccco1 ZINC000012805190 195141038 /nfs/dbraw/zinc/14/10/38/195141038.db2.gz IQUUGPLHAAUBAH-DEOSSOPVSA-N 1 2 496.567 5.054 50 0 JKAALO c1csc(-c2nc3scc(-c4ccccc4)c3c(Sc3nnc(C[NH+]4CCCC4)o3)n2)c1 ZINC000012808963 195143336 /nfs/dbraw/zinc/14/33/36/195143336.db2.gz OGQYCEUZWIMHES-UHFFFAOYSA-N 1 2 477.640 6.217 50 0 JKAALO CN(C(=O)C[N@@H+]1CCCC[C@H]1c1nc2ccccc2s1)c1ccccc1C(=O)NCc1ccco1 ZINC000012817603 195147767 /nfs/dbraw/zinc/14/77/67/195147767.db2.gz GMUIJUZGBPTNTD-QHCPKHFHSA-N 1 2 488.613 5.009 50 0 JKAALO CN(C(=O)C[N@H+]1CCCC[C@H]1c1nc2ccccc2s1)c1ccccc1C(=O)NCc1ccco1 ZINC000012817603 195147769 /nfs/dbraw/zinc/14/77/69/195147769.db2.gz GMUIJUZGBPTNTD-QHCPKHFHSA-N 1 2 488.613 5.009 50 0 JKAALO Cc1cccc(C(C)C)c1NC(=O)C[N@@H+]1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000012861074 195159047 /nfs/dbraw/zinc/15/90/47/195159047.db2.gz ZVMUWRKOEOGWNV-UHFFFAOYSA-N 1 2 468.951 5.336 50 0 JKAALO Cc1cccc(C(C)C)c1NC(=O)C[N@H+]1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000012861074 195159049 /nfs/dbraw/zinc/15/90/49/195159049.db2.gz ZVMUWRKOEOGWNV-UHFFFAOYSA-N 1 2 468.951 5.336 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@H+](CC(=O)Nc1ccccc1C(C)C)CC2 ZINC000012866362 195161402 /nfs/dbraw/zinc/16/14/02/195161402.db2.gz DNEOCAJPNIHDAU-SANMLTNESA-N 1 2 450.604 5.475 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@@H+](CC(=O)Nc1ccccc1C(C)C)CC2 ZINC000012866362 195161404 /nfs/dbraw/zinc/16/14/04/195161404.db2.gz DNEOCAJPNIHDAU-SANMLTNESA-N 1 2 450.604 5.475 50 0 JKAALO O=C(C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2)Nc1c(Cl)cccc1C(F)(F)F ZINC000012868870 195162660 /nfs/dbraw/zinc/16/26/60/195162660.db2.gz ISFQXYPOBIXOKF-KRWDZBQOSA-N 1 2 454.876 5.296 50 0 JKAALO O=C(C[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2)Nc1c(Cl)cccc1C(F)(F)F ZINC000012868870 195162663 /nfs/dbraw/zinc/16/26/63/195162663.db2.gz ISFQXYPOBIXOKF-KRWDZBQOSA-N 1 2 454.876 5.296 50 0 JKAALO C[N@@H+](Cc1ccc(Br)cc1)Cc1nc(=O)c2c(-c3ccc(F)cc3)csc2[nH]1 ZINC000012871568 195163908 /nfs/dbraw/zinc/16/39/08/195163908.db2.gz UTSKCSVYBPLIBX-UHFFFAOYSA-N 1 2 458.356 5.185 50 0 JKAALO C[N@H+](Cc1ccc(Br)cc1)Cc1nc(=O)c2c(-c3ccc(F)cc3)csc2[nH]1 ZINC000012871568 195163911 /nfs/dbraw/zinc/16/39/11/195163911.db2.gz UTSKCSVYBPLIBX-UHFFFAOYSA-N 1 2 458.356 5.185 50 0 JKAALO CCOC(=O)C[C@@H](c1ccc(F)cc1)C1CC[NH+](Cn2nc(Cc3ccccc3)n(C)c2=S)CC1 ZINC000012882037 195168860 /nfs/dbraw/zinc/16/88/60/195168860.db2.gz YYTSVMBBPHDVIX-DEOSSOPVSA-N 1 2 496.652 5.087 50 0 JKAALO CCOC(=O)C[C@H](c1ccc(F)cc1)C1CC[NH+](Cn2nc(Cc3ccccc3)n(C)c2=S)CC1 ZINC000012882030 195168923 /nfs/dbraw/zinc/16/89/23/195168923.db2.gz YYTSVMBBPHDVIX-XMMPIXPASA-N 1 2 496.652 5.087 50 0 JKAALO COc1ccc(-c2cc(=O)oc3c2ccc2c3C[N@H+](CC(c3ccccc3)c3ccccc3)CO2)cc1 ZINC000020609907 195182942 /nfs/dbraw/zinc/18/29/42/195182942.db2.gz YFYZJFZWAHHCRA-UHFFFAOYSA-N 1 2 489.571 6.453 50 0 biogenic JKAALO COc1ccc(-c2cc(=O)oc3c2ccc2c3C[N@@H+](CC(c3ccccc3)c3ccccc3)CO2)cc1 ZINC000020609907 195182944 /nfs/dbraw/zinc/18/29/44/195182944.db2.gz YFYZJFZWAHHCRA-UHFFFAOYSA-N 1 2 489.571 6.453 50 0 biogenic JKAALO CCn1nc(C)c(C[NH+]2CCN(C(=O)c3ccc4c(c3)c(C)c(C)n4Cc3ccccc3)CC2)c1C ZINC000020615974 195187749 /nfs/dbraw/zinc/18/77/49/195187749.db2.gz BOUXYRQHBJVOJD-UHFFFAOYSA-N 1 2 483.660 5.098 50 0 JKAALO Cc1c(Cl)cccc1NC(=S)N(CCC[NH+]1CCOCC1)Cc1cn(C)c2ccccc12 ZINC000020676473 195201137 /nfs/dbraw/zinc/20/11/37/195201137.db2.gz KLVPZSQEOTYSDU-UHFFFAOYSA-N 1 2 471.070 5.061 50 0 JKAALO CCOc1ccc2c(c1)[C@@H](N(CC[NH+]1CCOCC1)C(=S)Nc1ccccc1C)CC(C)(C)O2 ZINC000020725704 195207442 /nfs/dbraw/zinc/20/74/42/195207442.db2.gz NLVVNXRVIWJZPC-DEOSSOPVSA-N 1 2 483.678 5.027 50 0 JKAALO CSc1cccc(NC(=S)N(CCC[NH+]2CCOCC2)[C@H](C)c2cc3ccccc3o2)c1 ZINC000020728344 195208860 /nfs/dbraw/zinc/20/88/60/195208860.db2.gz ORUUVODXJHFHIS-LJQANCHMSA-N 1 2 469.676 5.637 50 0 JKAALO CC[N@H+](CCCNC(=O)c1ccc(/C=C2/Sc3ccccc3NC2=O)cc1)c1cccc(C)c1 ZINC000020728729 195208877 /nfs/dbraw/zinc/20/88/77/195208877.db2.gz SMLNLURNCAKEPX-LGUFXXKBSA-N 1 2 471.626 5.727 50 0 JKAALO CC[N@@H+](CCCNC(=O)c1ccc(/C=C2/Sc3ccccc3NC2=O)cc1)c1cccc(C)c1 ZINC000020728729 195208880 /nfs/dbraw/zinc/20/88/80/195208880.db2.gz SMLNLURNCAKEPX-LGUFXXKBSA-N 1 2 471.626 5.727 50 0 JKAALO Cc1ccc(NC(=S)N(CCC[NH+]2CCOCC2)[C@H](C)c2cc3ccccc3o2)c(Cl)c1 ZINC000020728348 195208988 /nfs/dbraw/zinc/20/89/88/195208988.db2.gz PTTFZJDCYJOPEE-LJQANCHMSA-N 1 2 472.054 5.877 50 0 JKAALO C[C@@H](c1cc2ccccc2o1)N(CCC[NH+]1CCOCC1)C(=S)Nc1ccc(Cl)cc1 ZINC000020729307 195209172 /nfs/dbraw/zinc/20/91/72/195209172.db2.gz GURPHACJYLNPGW-SFHVURJKSA-N 1 2 458.027 5.569 50 0 JKAALO Cc1cccc(C)c1NC(=S)N(CCC[NH+]1CCOCC1)[C@@H](C)c1cc2ccccc2o1 ZINC000020729269 195209253 /nfs/dbraw/zinc/20/92/53/195209253.db2.gz BASVYTRXGBBCMX-NRFANRHFSA-N 1 2 451.636 5.532 50 0 JKAALO C[C@H](c1cc2ccccc2o1)N(CCC[NH+]1CCOCC1)C(=S)Nc1cccc(Cl)c1 ZINC000020729273 195209271 /nfs/dbraw/zinc/20/92/71/195209271.db2.gz VIPWUYWYWKNNPV-GOSISDBHSA-N 1 2 458.027 5.569 50 0 JKAALO COc1ccc(Cl)cc1NC(=S)N(CCC[NH+]1CCOCC1)[C@H](C)c1cc2ccccc2o1 ZINC000020729254 195209302 /nfs/dbraw/zinc/20/93/02/195209302.db2.gz MFDIDZZOOFNHFZ-GOSISDBHSA-N 1 2 488.053 5.577 50 0 JKAALO CCOc1ccccc1NC(=S)N(CCC[NH+]1CCOCC1)[C@H](C)c1cc2cccc(OC)c2o1 ZINC000020730144 195209636 /nfs/dbraw/zinc/20/96/36/195209636.db2.gz WVEDCMBRSKINBQ-HXUWFJFHSA-N 1 2 497.661 5.322 50 0 JKAALO Cc1nn(-c2ccc(C)cc2)c2nc(C)c(CCC(=O)Nc3ccc(C[NH+]4CCOCC4)cc3)c(C)c12 ZINC000020856436 195232038 /nfs/dbraw/zinc/23/20/38/195232038.db2.gz YAIZSUHRZDTNKC-UHFFFAOYSA-N 1 2 497.643 5.058 50 0 JKAALO CCOC(=O)C[C@H]1c2cc(OCC)c(OCC)cc2CC[N@H+]1CC(=O)Nc1cccc2ccccc21 ZINC000020932521 195251799 /nfs/dbraw/zinc/25/17/99/195251799.db2.gz UDNSMJGOBNUAIZ-VWLOTQADSA-N 1 2 490.600 5.128 50 0 JKAALO CCOC(=O)C[C@H]1c2cc(OCC)c(OCC)cc2CC[N@@H+]1CC(=O)Nc1cccc2ccccc21 ZINC000020932521 195251802 /nfs/dbraw/zinc/25/18/02/195251802.db2.gz UDNSMJGOBNUAIZ-VWLOTQADSA-N 1 2 490.600 5.128 50 0 JKAALO Cc1oc(-c2ccc(C(=O)Nc3cc(C)ccc3C)cc2)nc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000021093980 195275048 /nfs/dbraw/zinc/27/50/48/195275048.db2.gz KTIQFUYBMYFTTA-UHFFFAOYSA-N 1 2 480.612 5.841 50 0 JKAALO Cc1oc(-c2ccc(C(=O)NCCc3cccc(C)c3)cc2)nc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000021094024 195275301 /nfs/dbraw/zinc/27/53/01/195275301.db2.gz YIQQAXVDWUKRHT-UHFFFAOYSA-N 1 2 494.639 5.253 50 0 JKAALO Cc1oc(-c2ccc(C(=O)NCCc3ccccc3C)cc2)nc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000021094033 195275414 /nfs/dbraw/zinc/27/54/14/195275414.db2.gz QSBSUONFTKFCIY-UHFFFAOYSA-N 1 2 494.639 5.253 50 0 JKAALO Cc1cc(N2CCN(c3cccc[nH+]3)CC2)n2nc(C(F)(F)F)c(-c3ccccc3Cl)c2n1 ZINC000021150435 195282437 /nfs/dbraw/zinc/28/24/37/195282437.db2.gz CBORTFFSVMMYNA-UHFFFAOYSA-N 1 2 472.902 5.099 50 0 JKAALO O=C(NCCC1=CCCCC1)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021158966 195285697 /nfs/dbraw/zinc/28/56/97/195285697.db2.gz NTNLOIROLDAFOK-UHFFFAOYSA-N 1 2 460.597 5.447 50 0 JKAALO Cc1ccc(C)c(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)c1 ZINC000021159552 195286134 /nfs/dbraw/zinc/28/61/34/195286134.db2.gz 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JKAALO Cc1ccc(C)c(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NCCC3=CCCCC3)CC2)c1 ZINC000021159724 195286629 /nfs/dbraw/zinc/28/66/29/195286629.db2.gz XDJNJCQMIXWUDC-UHFFFAOYSA-N 1 2 470.661 5.925 50 0 JKAALO Cc1ccc(C)c(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NCc3cccs3)CC2)c1 ZINC000021159716 195286660 /nfs/dbraw/zinc/28/66/60/195286660.db2.gz FVPGDNMUJUZFSC-UHFFFAOYSA-N 1 2 458.631 5.296 50 0 JKAALO Cc1ccc(C)c(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)N[C@@H]3CCCC[C@@H]3C)CC2)c1 ZINC000021159697 195286756 /nfs/dbraw/zinc/28/67/56/195286756.db2.gz GKWJZNJVZSTZQD-WIOPSUGQSA-N 1 2 458.650 5.613 50 0 JKAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)NCCCc2ccccc2)CC1 ZINC000021160150 195287031 /nfs/dbraw/zinc/28/70/31/195287031.db2.gz BICMGHUUWXTGBL-UHFFFAOYSA-N 1 2 466.629 5.358 50 0 JKAALO Cc1cccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NCc3ccccc3F)CC2)c1 ZINC000021160007 195287063 /nfs/dbraw/zinc/28/70/63/195287063.db2.gz VDNNJMIYOBHXHS-UHFFFAOYSA-N 1 2 456.565 5.065 50 0 JKAALO CCCOc1ccc(CNC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3cccc(C)c3)CC2)cc1 ZINC000021160011 195287118 /nfs/dbraw/zinc/28/71/18/195287118.db2.gz QMDMOLQSEVPXEN-UHFFFAOYSA-N 1 2 496.655 5.715 50 0 JKAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)Nc2cc(F)ccc2F)CC1 ZINC000021160276 195287178 /nfs/dbraw/zinc/28/71/78/195287178.db2.gz SSEQPGOZEBIFDW-UHFFFAOYSA-N 1 2 460.528 5.526 50 0 JKAALO CCc1ccc(NC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 ZINC000021161928 195287505 /nfs/dbraw/zinc/28/75/05/195287505.db2.gz NBAMVQRZFBKOCU-UHFFFAOYSA-N 1 2 456.565 5.641 50 0 JKAALO Cc1ccccc1CNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000021162057 195287779 /nfs/dbraw/zinc/28/77/79/195287779.db2.gz ZYQYEBIRYMMYCF-UHFFFAOYSA-N 1 2 456.565 5.065 50 0 JKAALO C[C@H](NC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2F)CC1)c1ccccc1 ZINC000021162114 195287837 /nfs/dbraw/zinc/28/78/37/195287837.db2.gz DYPKFEXPXMWZPY-FQEVSTJZSA-N 1 2 456.565 5.318 50 0 JKAALO C[C@H](NC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2ccc(F)cc2)CC1)c1ccccc1 ZINC000021162193 195287888 /nfs/dbraw/zinc/28/78/88/195287888.db2.gz ZJCVSLUWSGJKOK-FQEVSTJZSA-N 1 2 456.565 5.318 50 0 JKAALO C[C@@H](CNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1)c1ccccc1 ZINC000021162246 195287921 /nfs/dbraw/zinc/28/79/21/195287921.db2.gz VGRXEZUQMGEVLR-NRFANRHFSA-N 1 2 470.592 5.360 50 0 JKAALO O=C(N[C@@H]1CCCc2ccccc21)C1CCN(c2[nH+]c3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000021162044 195287947 /nfs/dbraw/zinc/28/79/47/195287947.db2.gz PDFNNHVFVNONBK-AREMUKBSSA-N 1 2 482.603 5.634 50 0 JKAALO O=C(NCCc1ccc(Cl)cc1)C1CCN(c2[nH+]c3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000021162039 195287960 /nfs/dbraw/zinc/28/79/60/195287960.db2.gz YVCCWEZKZUGBDH-UHFFFAOYSA-N 1 2 491.010 5.452 50 0 JKAALO Cc1cc(C)cc(NC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3cccc(F)c3)CC2)c1 ZINC000021162789 195288149 /nfs/dbraw/zinc/28/81/49/195288149.db2.gz BATSYPXTBPXUTA-UHFFFAOYSA-N 1 2 456.565 5.696 50 0 JKAALO O=C(Nc1ccccc1Cl)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021162868 195288167 /nfs/dbraw/zinc/28/81/67/195288167.db2.gz ZHCZBARXHSQFPE-UHFFFAOYSA-N 1 2 462.956 5.732 50 0 JKAALO O=C(Nc1ccccc1C(F)(F)F)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021162884 195288260 /nfs/dbraw/zinc/28/82/60/195288260.db2.gz ONIXYZMBMSBQOX-UHFFFAOYSA-N 1 2 496.508 6.098 50 0 JKAALO CCc1cccc(C)c1NC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021162775 195288297 /nfs/dbraw/zinc/28/82/97/195288297.db2.gz VZVLXOWNHJCPAL-UHFFFAOYSA-N 1 2 470.592 5.950 50 0 JKAALO Cc1cccc(CNC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3cccc(C)c3)CC2)c1 ZINC000021162690 195288344 /nfs/dbraw/zinc/28/83/44/195288344.db2.gz LBGBVIUAVCAKFH-UHFFFAOYSA-N 1 2 452.602 5.234 50 0 JKAALO Cn1c2ccccc2[nH+]c1CCc1ccccc1NS(=O)(=O)c1ccc(C2CCCCC2)cc1 ZINC000021357030 195297881 /nfs/dbraw/zinc/29/78/81/195297881.db2.gz CXXFTEVHQBNEAR-UHFFFAOYSA-N 1 2 473.642 6.207 50 0 JKAALO Cc1[nH]c2ccc(NC(=O)c3cccc(Cl)c3)cc2c1[C@@H](Nc1cccc[nH+]1)c1ccccn1 ZINC000021805935 195323677 /nfs/dbraw/zinc/32/36/77/195323677.db2.gz JMWKYOMWPSLDCE-SANMLTNESA-N 1 2 467.960 6.374 50 0 JKAALO COc1ccc(C(=O)Nc2ccc3[nH]c(C)c([C@@H](Nc4cccc[nH+]4)c4ccccn4)c3c2)cc1 ZINC000021805904 195323740 /nfs/dbraw/zinc/32/37/40/195323740.db2.gz POZRXECZNCOCSK-MHZLTWQESA-N 1 2 463.541 5.729 50 0 JKAALO CC[N@H+](CCCNC(=O)c1c2c(nc3ccccc31)C(=O)N(C1CCCCC1)C2)c1ccccc1 ZINC000021915191 195331773 /nfs/dbraw/zinc/33/17/73/195331773.db2.gz YOYLDZXDJXEJAC-UHFFFAOYSA-N 1 2 470.617 5.170 50 0 JKAALO CC[N@@H+](CCCNC(=O)c1c2c(nc3ccccc31)C(=O)N(C1CCCCC1)C2)c1ccccc1 ZINC000021915191 195331776 /nfs/dbraw/zinc/33/17/76/195331776.db2.gz YOYLDZXDJXEJAC-UHFFFAOYSA-N 1 2 470.617 5.170 50 0 JKAALO COc1ccccc1N1CC[NH+]([C@@H](c2nnc(-c3ccc(Cl)cc3)o2)c2ccccc2)CC1 ZINC000021916592 195332297 /nfs/dbraw/zinc/33/22/97/195332297.db2.gz WXAFPKKAKXFBJN-XMMPIXPASA-N 1 2 460.965 5.310 50 0 JKAALO O=C(C[C@H](c1c[nH]c2ccc(Cl)cc21)c1ccc(Cl)c(Cl)c1)NCC[NH+]1CCOCC1 ZINC000096276316 130013701 /nfs/dbraw/zinc/01/37/01/130013701.db2.gz JQFPRPDBFFWRIE-KRWDZBQOSA-N 1 2 480.823 5.099 50 0 JKAALO 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Cc1cccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(C(=O)C(C)C)CC4)n3c2)c1 ZINC000096289741 130037014 /nfs/dbraw/zinc/03/70/14/130037014.db2.gz HHAOMOAXILZAFS-UHFFFAOYSA-N 1 2 470.592 5.416 50 0 JKAALO O=C(C1CC1)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000096290077 130038670 /nfs/dbraw/zinc/03/86/70/130038670.db2.gz BHNJCOYWKVMYJJ-UHFFFAOYSA-N 1 2 492.648 5.937 50 0 JKAALO Cc1[nH+]c(CC(C)C)nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c1Cc1ccccc1F ZINC000096316980 130059886 /nfs/dbraw/zinc/05/98/86/130059886.db2.gz DZHWQAVGPKSREK-UHFFFAOYSA-N 1 2 481.015 5.329 50 0 JKAALO Cc1[nH+]c(C(C)C)nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c1Cc1ccccc1F ZINC000096317042 130059963 /nfs/dbraw/zinc/05/99/63/130059963.db2.gz DVAUGQXPTOWLKJ-UHFFFAOYSA-N 1 2 466.988 5.254 50 0 JKAALO CCc1[nH+]c([C@@H](C)CC)nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c1Cc1ccc(F)cc1 ZINC000096316934 130060035 /nfs/dbraw/zinc/06/00/35/130060035.db2.gz YIRPAHXJBVHQLD-IBGZPJMESA-N 1 2 495.042 5.898 50 0 JKAALO CC[C@@H](C)c1nc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c(Cc2c(F)cccc2Cl)c(C)[nH+]1 ZINC000096317364 130060777 /nfs/dbraw/zinc/06/07/77/130060777.db2.gz BIPFPXWTYXOQJX-QGZVFWFLSA-N 1 2 499.005 5.783 50 0 JKAALO CC[C@H](C)c1nc(N2CCN(C(=O)c3cccs3)CC2)c(Cc2c(F)cccc2Cl)c(C)[nH+]1 ZINC000096317373 130060848 /nfs/dbraw/zinc/06/08/48/130060848.db2.gz DXPQEQTZQFMHQW-INIZCTEOSA-N 1 2 487.044 5.706 50 0 JKAALO CC[C@H](C)c1nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c(Cc2cccc(C)c2)c(C)[nH+]1 ZINC000096317463 130061241 /nfs/dbraw/zinc/06/12/41/130061241.db2.gz RRLJZKVOQIESLQ-FQEVSTJZSA-N 1 2 477.052 5.814 50 0 JKAALO Cc1[nH+]c(C2CC2)nc(N2CCN(C(=O)CC(C)C)CC2)c1Cc1ccc(Cl)cc1Cl ZINC000096317595 130061656 /nfs/dbraw/zinc/06/16/56/130061656.db2.gz BEHQBVDLPJHSKY-UHFFFAOYSA-N 1 2 461.437 5.255 50 0 JKAALO Cc1nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c(Cc2ccccc2F)c(C(C)(C)C)[nH+]1 ZINC000096318063 130063113 /nfs/dbraw/zinc/06/31/13/130063113.db2.gz STKHWNZXHRKQTA-UHFFFAOYSA-N 1 2 481.015 5.428 50 0 JKAALO CC(C)(C)c1ccc2c(c1)N(CC(=O)Nc1cccc(CCc3[nH]c4ccccc4[nH+]3)c1)C(=O)CO2 ZINC000021886254 519052623 /nfs/dbraw/zinc/05/26/23/519052623.db2.gz WMPJQFLBBOJQFW-UHFFFAOYSA-N 1 2 482.584 5.010 50 0 JKAALO CC(C)Cc1cc(C[NH+]2CCC(C(=O)Nc3ccc(Oc4ccccc4F)cc3)CC2)n[nH]1 ZINC000012307161 519431471 /nfs/dbraw/zinc/43/14/71/519431471.db2.gz YBFGHZKOQAYBSO-UHFFFAOYSA-N 1 2 450.558 5.390 50 0 JKAALO CC(=O)N(c1nc(CN2CC[NH+](Cc3nc4ccccc4s3)CC2)cs1)c1cccc(C)c1C ZINC000022781056 519477015 /nfs/dbraw/zinc/47/70/15/519477015.db2.gz UOSCXGUFBVLDDV-UHFFFAOYSA-N 1 2 491.686 5.372 50 0 JKAALO CC(C)CNC(=O)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(C(F)(F)F)cc2)n1 ZINC000036072171 519742450 /nfs/dbraw/zinc/74/24/50/519742450.db2.gz BLTHSLOLQBKGAA-UHFFFAOYSA-N 1 2 498.549 5.805 50 0 JKAALO CC(C)CNC(=O)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(C(F)(F)F)cc2)n1 ZINC000036072171 519742451 /nfs/dbraw/zinc/74/24/51/519742451.db2.gz BLTHSLOLQBKGAA-UHFFFAOYSA-N 1 2 498.549 5.805 50 0 JKAALO CC(C)CNC(=O)c1coc(C[N@H+](Cc2cccc(C(F)(F)F)c2)[C@H](C)c2ccccc2)n1 ZINC000036083133 519742465 /nfs/dbraw/zinc/74/24/65/519742465.db2.gz SYYBGUBPQXZEKB-GOSISDBHSA-N 1 2 459.512 5.843 50 0 JKAALO CC(C)CNC(=O)c1coc(C[N@@H+](Cc2cccc(C(F)(F)F)c2)[C@H](C)c2ccccc2)n1 ZINC000036083133 519742466 /nfs/dbraw/zinc/74/24/66/519742466.db2.gz SYYBGUBPQXZEKB-GOSISDBHSA-N 1 2 459.512 5.843 50 0 JKAALO CC(C)c1cc(C(=O)N[C@@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)c2cnn(C(C)C)c2n1 ZINC000021601015 519832307 /nfs/dbraw/zinc/83/23/07/519832307.db2.gz LDZMEPNGPYMXQK-OAQYLSRUSA-N 1 2 450.974 5.042 50 0 JKAALO CC(C)c1cc(N(C)C2CCCCC2)nc(SCc2ccc(C(=O)NC[C@@H]3CCCO3)o2)[nH+]1 ZINC000036049847 519833032 /nfs/dbraw/zinc/83/30/32/519833032.db2.gz SFVMLNXPFBPZPD-IBGZPJMESA-N 1 2 472.655 5.163 50 0 JKAALO CC(C)c1cc(N2CCCC2)nc(SCc2ccc(C(=O)N(C)Cc3ccccc3)cc2)[nH+]1 ZINC000036049745 519833116 /nfs/dbraw/zinc/83/31/16/519833116.db2.gz TXIATROGGQUGHP-UHFFFAOYSA-N 1 2 460.647 5.765 50 0 JKAALO CC(C)c1ccc(C[N@H+](Cc2nc(C(=O)NCc3ccccc3)co2)Cc2ccccc2)cc1 ZINC000036073696 519835905 /nfs/dbraw/zinc/83/59/05/519835905.db2.gz AGFNEBVBMSMARE-UHFFFAOYSA-N 1 2 453.586 5.930 50 0 JKAALO CC(C)c1ccc(C[N@@H+](Cc2nc(C(=O)NCc3ccccc3)co2)Cc2ccccc2)cc1 ZINC000036073696 519835906 /nfs/dbraw/zinc/83/59/06/519835906.db2.gz AGFNEBVBMSMARE-UHFFFAOYSA-N 1 2 453.586 5.930 50 0 JKAALO CC(C)c1ccc(NC(=O)[C@@H](C2CCCC2)[NH+]2CCN(C(=S)Nc3ccc(F)cc3)CC2)cc1 ZINC000036311135 519837587 /nfs/dbraw/zinc/83/75/87/519837587.db2.gz NTWXYICWOXWJCJ-RUZDIDTESA-N 1 2 482.669 5.461 50 0 JKAALO CCCC(=O)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000022655811 519868699 /nfs/dbraw/zinc/86/86/99/519868699.db2.gz OSDJTLVAFJVNTL-QFIPXVFZSA-N 1 2 468.947 5.561 50 0 JKAALO CCCC(=O)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000022655808 519869003 /nfs/dbraw/zinc/86/90/03/519869003.db2.gz OSDJTLVAFJVNTL-JOCHJYFZSA-N 1 2 468.947 5.561 50 0 JKAALO CCNC(=O)c1ccc(CSc2nc(N3CCN(c4ccccc4Cl)CC3)c(C)c(C)[nH+]2)cc1 ZINC000036070868 519891568 /nfs/dbraw/zinc/89/15/68/519891568.db2.gz WYPGUFQKHJGDSV-UHFFFAOYSA-N 1 2 496.080 5.115 50 0 JKAALO CCCCCOc1ccc([C@H]2Nc3[nH+]c4ccccc4n3C(C)=C2C(=O)Nc2ccc(C)cc2C)cc1 ZINC000016638619 520257712 /nfs/dbraw/zinc/25/77/12/520257712.db2.gz FITXXABFNBMRPY-GDLZYMKVSA-N 1 2 494.639 7.259 50 0 JKAALO CCOC(=O)C1(c2ccccc2)CC[NH+](CC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1 ZINC000012412371 520473192 /nfs/dbraw/zinc/47/31/92/520473192.db2.gz URIHPBLRKBWSFQ-UHFFFAOYSA-N 1 2 458.558 5.014 50 0 JKAALO CCOc1cc(C(=O)Nc2ccc3[nH+]c(N4CCC(C)CC4)cc(C)c3c2)cc(OCC)c1OCC ZINC000004757641 520669628 /nfs/dbraw/zinc/66/96/28/520669628.db2.gz JJEKKOKHDIHHHL-UHFFFAOYSA-N 1 2 491.632 6.228 50 0 JKAALO CCOc1cc(C(=O)Nc2nc(C[N@@H+]3CCC[C@H](C)C3)cs2)ccc1OCc1cccnc1 ZINC000043732096 520670839 /nfs/dbraw/zinc/67/08/39/520670839.db2.gz HZRVFQYJNLRLPD-SFHVURJKSA-N 1 2 466.607 5.000 50 0 JKAALO CCOc1cc(C(=O)Nc2nc(C[N@H+]3CCC[C@H](C)C3)cs2)ccc1OCc1cccnc1 ZINC000043732096 520670857 /nfs/dbraw/zinc/67/08/57/520670857.db2.gz HZRVFQYJNLRLPD-SFHVURJKSA-N 1 2 466.607 5.000 50 0 JKAALO CCC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036302494 520797129 /nfs/dbraw/zinc/79/71/29/520797129.db2.gz XYVMLQSTBQGWHW-HSZRJFAPSA-N 1 2 475.589 5.738 50 0 JKAALO CCC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036302494 520797136 /nfs/dbraw/zinc/79/71/36/520797136.db2.gz XYVMLQSTBQGWHW-HSZRJFAPSA-N 1 2 475.589 5.738 50 0 JKAALO CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Br)cc2)n2c3ccccc3[nH+]c2N1 ZINC000020512725 520808740 /nfs/dbraw/zinc/80/87/40/520808740.db2.gz OCVAAFWOEBAFDL-JOCHJYFZSA-N 1 2 459.347 5.726 50 0 JKAALO CCOc1ccc(-c2nc(CSc3[nH+]cnc4c3cnn4-c3ccc(F)cc3)cs2)cc1OC ZINC000014803944 520818425 /nfs/dbraw/zinc/81/84/25/520818425.db2.gz HSAMNHYMRSARON-UHFFFAOYSA-N 1 2 493.589 5.778 50 0 JKAALO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3S[C@H](C)c2ccccc2)cc1 ZINC000016757520 520836696 /nfs/dbraw/zinc/83/66/96/520836696.db2.gz LRMIEKQPBXOVOY-HXUWFJFHSA-N 1 2 451.595 7.340 50 0 JKAALO CCCCOc1ccc(CNC(=O)C[N@H+]2CC=C(c3cnn(-c4ccc(C)c(C)c4)c3)CC2)cc1 ZINC000035404290 520875856 /nfs/dbraw/zinc/87/58/56/520875856.db2.gz JIESXBSYFOWNKN-UHFFFAOYSA-N 1 2 472.633 5.074 50 0 JKAALO CCCCOc1ccc(CNC(=O)C[N@@H+]2CC=C(c3cnn(-c4ccc(C)c(C)c4)c3)CC2)cc1 ZINC000035404290 520875862 /nfs/dbraw/zinc/87/58/62/520875862.db2.gz JIESXBSYFOWNKN-UHFFFAOYSA-N 1 2 472.633 5.074 50 0 JKAALO CCN(CC)c1cc(Nc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)nc(C)[nH+]1 ZINC000033324508 520877604 /nfs/dbraw/zinc/87/76/04/520877604.db2.gz BHIGFKHEAZGLHS-UHFFFAOYSA-N 1 2 461.591 5.329 50 0 JKAALO CCN(CC)c1cc(Nc2ccc(NS(=O)(=O)c3ccc4cccc5c4c3CC5)cc2)nc(C)[nH+]1 ZINC000033324509 520878706 /nfs/dbraw/zinc/87/87/06/520878706.db2.gz GKVFJXODUJKTIJ-UHFFFAOYSA-N 1 2 487.629 5.427 50 0 JKAALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(OC)cc4OC)cc3n2)c(C)c1 ZINC000016678413 520879838 /nfs/dbraw/zinc/87/98/38/520879838.db2.gz HQMXKHDIEDWBEH-UHFFFAOYSA-N 1 2 473.577 5.153 50 0 JKAALO CCOC(=O)N1CC[NH+]([C@H](c2ccsc2)c2c(C)c(C)sc2NC(=O)c2cccs2)CC1 ZINC000038546829 520959127 /nfs/dbraw/zinc/95/91/27/520959127.db2.gz NVBKHZUFEFSERF-HXUWFJFHSA-N 1 2 489.688 5.604 50 0 JKAALO CCOc1ccc(C[N@H+](C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)cc1 ZINC000014995858 520961183 /nfs/dbraw/zinc/96/11/83/520961183.db2.gz PPSDERGNTZPMHT-UHFFFAOYSA-N 1 2 480.037 5.639 50 0 JKAALO CCOc1ccc(C[N@@H+](C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)cc1 ZINC000014995858 520961192 /nfs/dbraw/zinc/96/11/92/520961192.db2.gz PPSDERGNTZPMHT-UHFFFAOYSA-N 1 2 480.037 5.639 50 0 JKAALO CCOc1ccc(C[N@H+](Cc2nc(C(=O)NCc3cccnc3)co2)[C@@H](C)c2ccccc2)cc1 ZINC000036063888 520967697 /nfs/dbraw/zinc/96/76/97/520967697.db2.gz MGMTXGWUCDMKCJ-NRFANRHFSA-N 1 2 470.573 5.162 50 0 JKAALO CCOc1ccc(C[N@@H+](Cc2nc(C(=O)NCc3cccnc3)co2)[C@@H](C)c2ccccc2)cc1 ZINC000036063888 520967705 /nfs/dbraw/zinc/96/77/05/520967705.db2.gz MGMTXGWUCDMKCJ-NRFANRHFSA-N 1 2 470.573 5.162 50 0 JKAALO CCOc1ccc2oc(=O)cc(C[NH+]3CCN(Cc4nc(-c5ccc(Cl)cc5)oc4C)CC3)c2c1 ZINC000022752860 521310862 /nfs/dbraw/zinc/31/08/62/521310862.db2.gz BNIQFAPHTLCOKN-UHFFFAOYSA-N 1 2 493.991 5.126 50 0 biogenic,in-vitro JKAALO CCOc1ccc2oc(=O)cc(CN3CC[NH+](Cc4nc(-c5ccc(Cl)cc5)oc4C)CC3)c2c1 ZINC000022752860 521310864 /nfs/dbraw/zinc/31/08/64/521310864.db2.gz BNIQFAPHTLCOKN-UHFFFAOYSA-N 1 2 493.991 5.126 50 0 biogenic,in-vitro JKAALO CCOc1ccccc1CNC(=O)c1ccc2cc[nH+]c(N3CCN(c4ccc(F)cc4)CC3)c2c1 ZINC000065002278 521500227 /nfs/dbraw/zinc/50/02/27/521500227.db2.gz JZCZYMBSQUNXKI-UHFFFAOYSA-N 1 2 484.575 5.029 50 0 JKAALO COC(=O)c1c2ccc(Br)c(OCc3[nH+]cc(C)c(OC)c3C)c2sc1NC(C)=O ZINC000033113698 521793705 /nfs/dbraw/zinc/79/37/05/521793705.db2.gz ZQMXLKMBRUZWCD-UHFFFAOYSA-N 1 2 493.379 5.008 50 0 JKAALO CC[C@@H](C(=O)N1CCc2[nH+]c(N3CCC(C)CC3)nc(N3CCC(C)CC3)c2C1)c1ccccc1 ZINC000034756257 521827978 /nfs/dbraw/zinc/82/79/78/521827978.db2.gz UVNRDAQIONSPBG-XMMPIXPASA-N 1 2 475.681 5.028 50 0 JKAALO COc1c2c(cc3c1[C@H](CC(=O)c1ccc(-c4ccc(Cl)cc4Cl)o1)[N@H+](C)CC3)OCO2 ZINC000020412155 521888741 /nfs/dbraw/zinc/88/87/41/521888741.db2.gz MBWGGSBRJOXDLT-KRWDZBQOSA-N 1 2 474.340 5.793 50 0 biogenic JKAALO COc1c2c(cc3c1[C@H](CC(=O)c1ccc(-c4ccc(Cl)cc4Cl)o1)[N@@H+](C)CC3)OCO2 ZINC000020412155 521888747 /nfs/dbraw/zinc/88/87/47/521888747.db2.gz MBWGGSBRJOXDLT-KRWDZBQOSA-N 1 2 474.340 5.793 50 0 biogenic JKAALO COc1c2c(cc3c1[C@H](CC(=O)c1ccc(-c4ccc(Br)cc4)o1)[N@H+](C)CC3)OCO2 ZINC000020412206 521889849 /nfs/dbraw/zinc/88/98/49/521889849.db2.gz BOAOZWWUEFAFIG-KRWDZBQOSA-N 1 2 484.346 5.248 50 0 biogenic JKAALO COc1c2c(cc3c1[C@H](CC(=O)c1ccc(-c4ccc(Br)cc4)o1)[N@@H+](C)CC3)OCO2 ZINC000020412206 521889858 /nfs/dbraw/zinc/88/98/58/521889858.db2.gz BOAOZWWUEFAFIG-KRWDZBQOSA-N 1 2 484.346 5.248 50 0 biogenic JKAALO CC[C@@H](C)NC(=O)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccccc2C(F)(F)F)n1 ZINC000036064043 522222173 /nfs/dbraw/zinc/22/21/73/522222173.db2.gz NIHHUCCTQWNCPN-GOSISDBHSA-N 1 2 498.549 5.948 50 0 JKAALO CC[C@@H](C)NC(=O)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccccc2C(F)(F)F)n1 ZINC000036064043 522222179 /nfs/dbraw/zinc/22/21/79/522222179.db2.gz NIHHUCCTQWNCPN-GOSISDBHSA-N 1 2 498.549 5.948 50 0 JKAALO CC[C@@H](C)NC(=O)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(Cl)cc2)n1 ZINC000036064058 522222249 /nfs/dbraw/zinc/22/22/49/522222249.db2.gz NYLDCMPNXDRSHC-GOSISDBHSA-N 1 2 464.997 5.583 50 0 JKAALO CC[C@@H](C)NC(=O)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(Cl)cc2)n1 ZINC000036064058 522222263 /nfs/dbraw/zinc/22/22/63/522222263.db2.gz NYLDCMPNXDRSHC-GOSISDBHSA-N 1 2 464.997 5.583 50 0 JKAALO COc1cc(CC2=[NH+]CCc3cc(OC)c(OCc4ccccc4)cc32)ccc1OCc1ccccc1 ZINC000004571433 522322013 /nfs/dbraw/zinc/32/20/13/522322013.db2.gz PWPYCQZDONPMGI-UHFFFAOYSA-N 1 2 493.603 6.450 50 0 JKAALO COc1cc(Cl)c(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1Cl ZINC000019942820 522529516 /nfs/dbraw/zinc/52/95/16/522529516.db2.gz DWGLPFNOXVITGS-UHFFFAOYSA-N 1 2 491.440 5.098 50 0 JKAALO COc1cc(NC(=O)CSc2[nH+]ccc3c2ccn3Cc2ccc(C)cc2)cc(OC)c1OC ZINC000033171541 522668485 /nfs/dbraw/zinc/66/84/85/522668485.db2.gz PXYSJWMKDRKOOO-UHFFFAOYSA-N 1 2 477.586 5.150 50 0 JKAALO COc1cc(OC)c(NC(=O)C2CCN(c3[nH+]cccc3-n3c(C)ccc3C)CC2)cc1Cl ZINC000033034464 522798386 /nfs/dbraw/zinc/79/83/86/522798386.db2.gz WXNOYWFTQNESFA-UHFFFAOYSA-N 1 2 468.985 5.015 50 0 JKAALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccc(Cl)cc3C)cc1)=[NH+]CC2 ZINC000033478110 523022996 /nfs/dbraw/zinc/02/29/96/523022996.db2.gz CZROQQXTDQQNMO-UHFFFAOYSA-N 1 2 463.965 5.898 50 0 JKAALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccc(SC)cc3)cc1)=[NH+]CC2 ZINC000033584682 523023236 /nfs/dbraw/zinc/02/32/36/523023236.db2.gz YVYLTBBYKNJBOY-UHFFFAOYSA-N 1 2 461.587 5.658 50 0 JKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)Cc3ccc(F)cc3)c2cc1OC ZINC000016215172 523062387 /nfs/dbraw/zinc/06/23/87/523062387.db2.gz XVFIRJLLAFTZRV-UHFFFAOYSA-N 1 2 490.531 5.180 50 0 JKAALO COc1ccc(-c2nc(CSc3nc4c(c(=O)[nH]3)C[N@H+](Cc3ccccc3)CC4)c(C)o2)cc1 ZINC000033287191 523213365 /nfs/dbraw/zinc/21/33/65/523213365.db2.gz WOKRZRLAYHWNQQ-UHFFFAOYSA-N 1 2 474.586 5.005 50 0 JKAALO COc1ccc(-c2nc(CSc3nc4c(c(=O)[nH]3)C[N@@H+](Cc3ccccc3)CC4)c(C)o2)cc1 ZINC000033287191 523213379 /nfs/dbraw/zinc/21/33/79/523213379.db2.gz WOKRZRLAYHWNQQ-UHFFFAOYSA-N 1 2 474.586 5.005 50 0 JKAALO CCn1c2ccccc2[nH+]c1CCc1ccccc1NS(=O)(=O)c1ccc(Br)cc1 ZINC000033116513 523283850 /nfs/dbraw/zinc/28/38/50/523283850.db2.gz IZNCNPVQVMTUOI-UHFFFAOYSA-N 1 2 484.419 5.405 50 0 JKAALO CC[C@H]1Oc2ccc(Cl)cc2N(CC(=O)Nc2cccc(CCc3[nH]c4ccccc4[nH+]3)c2)C1=O ZINC000021886251 523419068 /nfs/dbraw/zinc/41/90/68/523419068.db2.gz ZZBBIGICEXVAJJ-HSZRJFAPSA-N 1 2 488.975 5.144 50 0 JKAALO CC[C@H]1Oc2ccc(Cl)cc2N(CC(=O)Nc2ccc(CCc3[nH]c4ccccc4[nH+]3)cc2)C1=O ZINC000021882977 523419911 /nfs/dbraw/zinc/41/99/11/523419911.db2.gz HIGHMWOOCTXGDJ-HSZRJFAPSA-N 1 2 488.975 5.144 50 0 JKAALO C[N@H+](Cc1nnc(-c2ccccc2)o1)Cc1cccc(OC2CCN(C(=O)C3CCCCC3)CC2)c1 ZINC000014990537 523606920 /nfs/dbraw/zinc/60/69/20/523606920.db2.gz WUOQWXADVCPTAM-UHFFFAOYSA-N 1 2 488.632 5.319 50 0 JKAALO C[N@@H+](Cc1nnc(-c2ccccc2)o1)Cc1cccc(OC2CCN(C(=O)C3CCCCC3)CC2)c1 ZINC000014990537 523606929 /nfs/dbraw/zinc/60/69/29/523606929.db2.gz WUOQWXADVCPTAM-UHFFFAOYSA-N 1 2 488.632 5.319 50 0 JKAALO COc1ccc(C(=O)N(c2ccc(F)cc2)C2CC[NH+](Cc3c(F)cccc3F)CC2)cc1 ZINC000037560310 523615403 /nfs/dbraw/zinc/61/54/03/523615403.db2.gz OZRHIDMNFBFHMX-UHFFFAOYSA-N 1 2 454.492 5.424 50 0 JKAALO CC[C@]1(c2ccc(Nc3c(-c4ccc(OC)cc4)[nH+]c4ccc(Cl)cn43)cc2)CCC(=O)NC1=O ZINC000012418993 523627035 /nfs/dbraw/zinc/62/70/35/523627035.db2.gz VTXJNWAYBYFXHZ-HHHXNRCGSA-N 1 2 488.975 5.491 50 0 JKAALO CC[C@@]1(c2ccc(Nc3c(-c4ccc(Cl)cc4)[nH+]c4ccc(Cl)cn43)cc2)CCC(=O)NC1=O ZINC000012418991 523746858 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MJLOWJCIQZTZDT-UHFFFAOYSA-N 1 2 453.586 5.766 50 0 JKAALO Cc1ccc(C[N@@H+](Cc2nc(C(=O)N(C)Cc3ccccc3)co2)Cc2ccccc2)c(C)c1 ZINC000036082913 524423008 /nfs/dbraw/zinc/42/30/08/524423008.db2.gz MJLOWJCIQZTZDT-UHFFFAOYSA-N 1 2 453.586 5.766 50 0 JKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)CCC3CCCC3)CC2)c2ccc(Cl)cc2)c1 ZINC000022647201 524445079 /nfs/dbraw/zinc/44/50/79/524445079.db2.gz XSKZVCMMWLOPPK-MHZLTWQESA-N 1 2 469.069 6.021 50 0 JKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)Nc3ccccc3C)CC2)c2ccc(Cl)cc2)c1 ZINC000023332400 524445734 /nfs/dbraw/zinc/44/57/34/524445734.db2.gz WHPDJGGHVFPMKM-HHHXNRCGSA-N 1 2 478.036 6.064 50 0 JKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)CCC3CCCC3)CC2)c2ccc(Cl)cc2)c1 ZINC000022647205 524446194 /nfs/dbraw/zinc/44/61/94/524446194.db2.gz XSKZVCMMWLOPPK-HHHXNRCGSA-N 1 2 469.069 6.021 50 0 JKAALO COc1ccccc1C[N@@H+]1CCc2nc(SCc3nc(-c4cccc(C)c4)oc3C)[nH]c(=O)c2C1 ZINC000033287205 524454372 /nfs/dbraw/zinc/45/43/72/524454372.db2.gz KBGIZJZIFZTPIC-UHFFFAOYSA-N 1 2 488.613 5.313 50 0 JKAALO COc1ccccc1C[N@H+]1CCc2nc(SCc3nc(-c4cccc(C)c4)oc3C)[nH]c(=O)c2C1 ZINC000033287205 524454383 /nfs/dbraw/zinc/45/43/83/524454383.db2.gz KBGIZJZIFZTPIC-UHFFFAOYSA-N 1 2 488.613 5.313 50 0 JKAALO COc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccc(F)cc2)c(OC)c1 ZINC000012416625 524469571 /nfs/dbraw/zinc/46/95/71/524469571.db2.gz MHXYZEPEERXARQ-XMMPIXPASA-N 1 2 458.493 5.120 50 0 JKAALO COc1ccc(NC(=O)Nc2ccc(Nc3cc(Nc4ccc(C)cc4)[nH+]c(C)n3)cc2)cc1Cl ZINC000033326716 524579384 /nfs/dbraw/zinc/57/93/84/524579384.db2.gz PEMWKGAMRJOVSR-UHFFFAOYSA-N 1 2 488.979 6.887 50 0 JKAALO COc1ccc(NC(=O)Nc2ccc(Nc3cc(Nc4ccc(C)cc4)nc(C)[nH+]3)cc2)cc1Cl ZINC000033326716 524579397 /nfs/dbraw/zinc/57/93/97/524579397.db2.gz PEMWKGAMRJOVSR-UHFFFAOYSA-N 1 2 488.979 6.887 50 0 JKAALO Cc1cccc(NC(=O)[C@@H](C2CCCC2)[NH+]2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)c1 ZINC000036311465 524644782 /nfs/dbraw/zinc/64/47/82/524644782.db2.gz VFVORJFGIGDSPN-AREMUKBSSA-N 1 2 461.650 5.248 50 0 JKAALO Cc1ccc(Cl)cc1NC(=O)N1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2)CC1 ZINC000033106570 524749810 /nfs/dbraw/zinc/74/98/10/524749810.db2.gz WGPAFILQKUYNKX-UHFFFAOYSA-N 1 2 459.981 5.401 50 0 JKAALO COc1ccc(OC)c([C@@H](Nc2cccc[nH+]2)c2cc(C)sc2NC(=O)c2ccccc2)c1 ZINC000038550591 524887548 /nfs/dbraw/zinc/88/75/48/524887548.db2.gz GIXNZALSVIWWNF-XMMPIXPASA-N 1 2 459.571 5.923 50 0 JKAALO Cc1ccc(NC(=O)C2=C(C)n3c4ccccc4[nH+]c3N[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000016284905 525021712 /nfs/dbraw/zinc/02/17/12/525021712.db2.gz ZFLKJMPLADENNN-HHHXNRCGSA-N 1 2 464.613 6.987 50 0 JKAALO Cc1cc(N2CCC(C)CC2)[nH+]c2ccc(NC(=O)c3cc(-c4cccs4)nc4ccccc43)cc12 ZINC000004757672 525054253 /nfs/dbraw/zinc/05/42/53/525054253.db2.gz SHGBNHJQUMAVSX-UHFFFAOYSA-N 1 2 492.648 7.309 50 0 JKAALO Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=O)c3cc(-c4ccco4)nc4ccccc43)cc12 ZINC000033084509 525084911 /nfs/dbraw/zinc/08/49/11/525084911.db2.gz UXAVEYFWWZXKRG-UHFFFAOYSA-N 1 2 464.525 5.440 50 0 JKAALO Cc1ccccc1CNC(=O)c1ccc2cc[nH+]c(N3CCN(c4ccc(Cl)cc4)CC3)c2c1 ZINC000065002189 525165742 /nfs/dbraw/zinc/16/57/42/525165742.db2.gz HBKMSFVFQLKKMY-UHFFFAOYSA-N 1 2 471.004 5.453 50 0 JKAALO COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2F)N2NC=NC2=[NH+]3)cc1 ZINC000002917967 525270124 /nfs/dbraw/zinc/27/01/24/525270124.db2.gz GGMAETSCDLVVKD-ZEQRLZLVSA-N 1 2 460.896 5.292 50 0 JKAALO Cc1cc(Nc2cccc(Cl)c2)[nH+]c2ccc(NC(=O)COc3ccc(Cl)cc3)cc12 ZINC000008590768 525306514 /nfs/dbraw/zinc/30/65/14/525306514.db2.gz DYSNRPQFFXAEKB-UHFFFAOYSA-N 1 2 452.341 6.611 50 0 JKAALO Cc1ccccc1OC[C@H](O)C[N@@H+](Cc1ccccc1Cl)C[C@@H]1CC(c2ccc(F)cc2)=NO1 ZINC000036146826 525313919 /nfs/dbraw/zinc/31/39/19/525313919.db2.gz PQOAVNRXXKUVDS-RPWUZVMVSA-N 1 2 482.983 5.223 50 0 JKAALO Cc1ccccc1OC[C@H](O)C[N@H+](Cc1ccccc1Cl)C[C@@H]1CC(c2ccc(F)cc2)=NO1 ZINC000036146826 525313929 /nfs/dbraw/zinc/31/39/29/525313929.db2.gz PQOAVNRXXKUVDS-RPWUZVMVSA-N 1 2 482.983 5.223 50 0 JKAALO C[C@]1(c2ccc3ccccc3c2)NC(=O)N(C[NH+]2CCC(c3nc4ccccc4s3)CC2)C1=O ZINC000016358088 525321109 /nfs/dbraw/zinc/32/11/09/525321109.db2.gz DVJHYFHEPULCLF-HHHXNRCGSA-N 1 2 470.598 5.054 50 0 JKAALO COc1ccc([C@H]2Oc3ccc(F)cc3C3=C2[C@H](c2ccc(Cl)cc2Cl)N2NC=NC2=[NH+]3)cc1 ZINC000002306080 525432386 /nfs/dbraw/zinc/43/23/86/525432386.db2.gz YJOSFOJDEZXBSS-BJKOFHAPSA-N 1 2 495.341 5.945 50 0 JKAALO COc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)c3sccc3C)c(N3CCCC3)[nH+]c2c1 ZINC000014996295 525629884 /nfs/dbraw/zinc/62/98/84/525629884.db2.gz CPXOFVWCFMDXHS-JOCHJYFZSA-N 1 2 465.619 5.035 50 0 JKAALO Cc1cc2oc(C(=O)NC[C@@H](c3ccc(Cl)cc3)[NH+]3CCCCC3)cc(=O)c2cc1Cl ZINC000028288428 525692106 /nfs/dbraw/zinc/69/21/06/525692106.db2.gz OIEHENAIDGCLTM-FQEVSTJZSA-N 1 2 459.373 5.365 50 0 JKAALO Cc1ccc(-c2cc(C(=O)N[C@@H](c3[nH+]ccn3C)c3ccccc3F)c3cnn(C(C)C)c3n2)s1 ZINC000030000326 525726909 /nfs/dbraw/zinc/72/69/09/525726909.db2.gz JZQGYQWWAZKBPA-HSZRJFAPSA-N 1 2 488.592 5.441 50 0 JKAALO Cc1c(Cl)cccc1NC(=O)N1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2)CC1 ZINC000033106578 525769513 /nfs/dbraw/zinc/76/95/13/525769513.db2.gz IDCSNCKPFQXBTB-UHFFFAOYSA-N 1 2 459.981 5.401 50 0 JKAALO COc1cccc(CNc2nc(C)c(-c3ccn(CCCc4cccc(C)[nH+]4)n3)s2)c1OC ZINC000012247765 526043793 /nfs/dbraw/zinc/04/37/93/526043793.db2.gz GABAKFLVACYMJH-UHFFFAOYSA-N 1 2 463.607 5.281 50 0 JKAALO COc1cccc(CSc2nc3ccccc3c3nc(CCn4c(C)[nH+]c5ccccc54)nn32)c1 ZINC000008609683 526068450 /nfs/dbraw/zinc/06/84/50/526068450.db2.gz CUDNDLOSFNIVSP-UHFFFAOYSA-N 1 2 480.597 5.479 50 0 JKAALO Cc1ccc2[nH]c(CCc3ccc(NC(=O)CN4C(=O)COc5ccc(C(C)(C)C)cc54)cc3)[nH+]c2c1 ZINC000021882989 526098537 /nfs/dbraw/zinc/09/85/37/526098537.db2.gz XBGRXQBNCMCCGL-UHFFFAOYSA-N 1 2 496.611 5.318 50 0 JKAALO Cc1ccc2[nH+]c(CCc3ccc(NC(=O)CN4C(=O)COc5ccc(C(C)(C)C)cc54)cc3)[nH]c2c1 ZINC000021882989 526098539 /nfs/dbraw/zinc/09/85/39/526098539.db2.gz XBGRXQBNCMCCGL-UHFFFAOYSA-N 1 2 496.611 5.318 50 0 JKAALO C[C@@H](c1nccs1)[N@H+](C)Cc1cc(-c2ccccc2)ccc1OCC(=O)Nc1cccc(Cl)c1 ZINC000014881866 526181392 /nfs/dbraw/zinc/18/13/92/526181392.db2.gz ZYMZUARACXLSBN-IBGZPJMESA-N 1 2 492.044 6.674 50 0 JKAALO C[C@@H](c1nccs1)[N@@H+](C)Cc1cc(-c2ccccc2)ccc1OCC(=O)Nc1cccc(Cl)c1 ZINC000014881866 526181398 /nfs/dbraw/zinc/18/13/98/526181398.db2.gz ZYMZUARACXLSBN-IBGZPJMESA-N 1 2 492.044 6.674 50 0 JKAALO C[C@@H](c1nnc(SCc2csc(COc3ccc(F)cc3)n2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000012516858 526185436 /nfs/dbraw/zinc/18/54/36/526185436.db2.gz ULMVGZOTGAFYPI-HNNXBMFYSA-N 1 2 487.601 5.496 50 0 JKAALO C[C@@H](c1nnc(SCC(=O)N[C@@H](c2cccs2)c2ccccc2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000012515019 526185845 /nfs/dbraw/zinc/18/58/45/526185845.db2.gz RHGZCFXKUYYPRX-GAJHUEQPSA-N 1 2 495.649 5.088 50 0 JKAALO CSc1nc2sc3c(c2c(SCC(=O)N(c2ccccc2)c2ccccc2)n1)CC[N@H+](C)C3 ZINC000020442370 526219034 /nfs/dbraw/zinc/21/90/34/526219034.db2.gz SZALOXAWFMVQOG-UHFFFAOYSA-N 1 2 492.695 5.858 50 0 JKAALO CSc1nc2sc3c(c2c(SCC(=O)N(c2ccccc2)c2ccccc2)n1)CC[N@@H+](C)C3 ZINC000020442370 526219039 /nfs/dbraw/zinc/21/90/39/526219039.db2.gz SZALOXAWFMVQOG-UHFFFAOYSA-N 1 2 492.695 5.858 50 0 JKAALO Cc1ccc2c(c1)sc1nc(-c3ccc(F)cc3)c(C[NH+]3CCN(C(=O)c4ccccc4)CC3)n21 ZINC000037399410 526220201 /nfs/dbraw/zinc/22/02/01/526220201.db2.gz IRJNRRKSJFOLNA-UHFFFAOYSA-N 1 2 484.600 5.622 50 0 JKAALO O=C(C1CCC1)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000022663515 526294222 /nfs/dbraw/zinc/29/42/22/526294222.db2.gz JDWNWKHSKULWII-HSZRJFAPSA-N 1 2 480.958 5.561 50 0 JKAALO Fc1cccc(C[N@@H+]2CCOc3c(cc(-c4nc5ccccc5s4)cc3O[C@@H]3CCOC3)C2)c1 ZINC000014991771 526386937 /nfs/dbraw/zinc/38/69/37/526386937.db2.gz ALQDAMZWMPBDID-JOCHJYFZSA-N 1 2 476.573 5.665 50 0 JKAALO Fc1cccc(C[N@H+]2CCOc3c(cc(-c4nc5ccccc5s4)cc3O[C@@H]3CCOC3)C2)c1 ZINC000014991771 526386943 /nfs/dbraw/zinc/38/69/43/526386943.db2.gz ALQDAMZWMPBDID-JOCHJYFZSA-N 1 2 476.573 5.665 50 0 JKAALO O=C(CCC1CCCC1)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000022663271 526402393 /nfs/dbraw/zinc/40/23/93/526402393.db2.gz BXJUAELWDLBJRK-SANMLTNESA-N 1 2 491.022 5.991 50 0 JKAALO O=C(NCCn1c(CCc2ccccc2)[nH+]c2ccccc21)Nc1cccc(Br)c1 ZINC000033252149 526467389 /nfs/dbraw/zinc/46/73/89/526467389.db2.gz SCJPUPGHCAPBRK-UHFFFAOYSA-N 1 2 463.379 5.406 50 0 JKAALO Cc1[nH]c(-c2cccc(NC(=O)[C@H]3CCCN3C(=O)c3cc(Cl)cc(Cl)c3)c2)[nH+]c1C ZINC000048361997 526590014 /nfs/dbraw/zinc/59/00/14/526590014.db2.gz QHPIZQJPYUUCJZ-HXUWFJFHSA-N 1 2 457.361 5.244 50 0 JKAALO O=C(NCc1ccc(F)cc1Cl)c1ccc2cc[nH+]c(N3CCN(c4ccccc4)CC3)c2c1 ZINC000065002523 526675612 /nfs/dbraw/zinc/67/56/12/526675612.db2.gz DYNJVVBNBMZVKI-UHFFFAOYSA-N 1 2 474.967 5.284 50 0 JKAALO Cc1nc(N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)c(Cc2cccc(F)c2)c(C)[nH+]1 ZINC000033511732 526729840 /nfs/dbraw/zinc/72/98/40/526729840.db2.gz HHTLEFPXKXVOEY-UHFFFAOYSA-N 1 2 460.597 5.083 50 0 JKAALO O=C(NCc1ccccc1Cl)c1ccc2cc[nH+]c(N3CCN(c4ccc(F)cc4)CC3)c2c1 ZINC000065002205 526748209 /nfs/dbraw/zinc/74/82/09/526748209.db2.gz WTFBKOYYRYYYQB-UHFFFAOYSA-N 1 2 474.967 5.284 50 0 JKAALO O=C(C[N@H+]1Cc2ccccc2O[C@H](c2ccccc2F)C1)N1CCC[C@H]1c1nc2cc(F)ccc2[nH]1 ZINC000012242611 526823506 /nfs/dbraw/zinc/82/35/06/526823506.db2.gz QMVAWGWAQABMGF-AHWVRZQESA-N 1 2 488.538 5.141 50 0 JKAALO O=C(C[N@@H+]1Cc2ccccc2O[C@H](c2ccccc2F)C1)N1CCC[C@H]1c1nc2cc(F)ccc2[nH]1 ZINC000012242611 526823511 /nfs/dbraw/zinc/82/35/11/526823511.db2.gz QMVAWGWAQABMGF-AHWVRZQESA-N 1 2 488.538 5.141 50 0 JKAALO Cc1nc(C[N@@H+](C)Cc2ccc(OCCN(C)C(=O)c3ccccc3C(F)(F)F)cc2)cs1 ZINC000014879497 526840665 /nfs/dbraw/zinc/84/06/65/526840665.db2.gz POTHJSOKXURSSQ-UHFFFAOYSA-N 1 2 477.552 5.253 50 0 JKAALO Cc1nc(C[N@H+](C)Cc2ccc(OCCN(C)C(=O)c3ccccc3C(F)(F)F)cc2)cs1 ZINC000014879497 526840668 /nfs/dbraw/zinc/84/06/68/526840668.db2.gz POTHJSOKXURSSQ-UHFFFAOYSA-N 1 2 477.552 5.253 50 0 JKAALO O=C1CC[C@H](N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)CCN1Cc1ccc(F)cc1F ZINC000020453528 526994785 /nfs/dbraw/zinc/99/47/85/526994785.db2.gz HDXLRFVHHUJCDD-MHZLTWQESA-N 1 2 489.610 5.253 50 0 JKAALO Cc1nc(Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cc(NC2CCCCC2)[nH+]1 ZINC000033326901 527004766 /nfs/dbraw/zinc/00/47/66/527004766.db2.gz FZMCVLXIRQPGDE-UHFFFAOYSA-N 1 2 455.559 5.213 50 0 JKAALO Cc1[nH+]c2cc(C(F)(F)F)ccc2n1C1CCN(C(=O)c2cc3c(cc(C)cc3C)[nH]2)CC1 ZINC000034915311 527118671 /nfs/dbraw/zinc/11/86/71/527118671.db2.gz HKRLIGRHMYUQMX-UHFFFAOYSA-N 1 2 454.496 5.939 50 0 JKAALO Cc1nc2n(n1)C(=O)C([C@@H](c1ccc(Br)cc1)[NH+]1CCC(Cc3ccccc3)CC1)S2 ZINC000023157023 527205501 /nfs/dbraw/zinc/20/55/01/527205501.db2.gz QZBCRTCEKDULDB-OAQYLSRUSA-N 1 2 497.462 5.611 50 0 JKAALO O=S(=O)(Nc1ccccc1Cl)c1ccc2nc(SCc3cn4ccccc4[nH+]3)oc2c1 ZINC000006134360 527255697 /nfs/dbraw/zinc/25/56/97/527255697.db2.gz JCGJEDVAUQFCQH-UHFFFAOYSA-N 1 2 470.963 5.222 50 0 JKAALO O=C(Cc1ccccc1)Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)c(Cl)c1 ZINC000016478629 527283974 /nfs/dbraw/zinc/28/39/74/527283974.db2.gz MTNIZXQCVGEJAL-UHFFFAOYSA-N 1 2 454.401 5.497 50 0 JKAALO O=C(Nc1cccnc1Cl)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000020388990 527446888 /nfs/dbraw/zinc/44/68/88/527446888.db2.gz MKXUAIBFWWSIBY-UHFFFAOYSA-N 1 2 463.944 5.127 50 0 JKAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1)c1ccc(Cl)cc1 ZINC000016261874 527452455 /nfs/dbraw/zinc/45/24/55/527452455.db2.gz WUQXAPWNOJDVGM-FQEVSTJZSA-N 1 2 485.396 5.560 50 0 JKAALO O=c1c2ccc(Cl)cc2nc(SC[C@H]2C[N@H+](Cc3ccccc3)CCO2)n1-c1ccccc1 ZINC000013149909 527463390 /nfs/dbraw/zinc/46/33/90/527463390.db2.gz SIVXWXFMRTUNCY-JOCHJYFZSA-N 1 2 478.017 5.032 50 0 JKAALO O=c1c2ccc(Cl)cc2nc(SC[C@H]2C[N@@H+](Cc3ccccc3)CCO2)n1-c1ccccc1 ZINC000013149909 527463395 /nfs/dbraw/zinc/46/33/95/527463395.db2.gz SIVXWXFMRTUNCY-JOCHJYFZSA-N 1 2 478.017 5.032 50 0 JKAALO Cn1cc[nH+]c1[C@H](NC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1)c1ccc(Cl)cc1 ZINC000016261875 527464804 /nfs/dbraw/zinc/46/48/04/527464804.db2.gz WUQXAPWNOJDVGM-HXUWFJFHSA-N 1 2 485.396 5.560 50 0 JKAALO Cn1cc[nH+]c1[C@H](NC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1ccc(Cl)cc1 ZINC000016262297 527465088 /nfs/dbraw/zinc/46/50/88/527465088.db2.gz HYBMRHBICKXJPH-HXUWFJFHSA-N 1 2 459.855 5.872 50 0 JKAALO OC(c1ccc(C[N@H+](Cc2ccco2)Cc2cccc(F)c2)o1)(c1cccs1)c1cccs1 ZINC000036202988 527504174 /nfs/dbraw/zinc/50/41/74/527504174.db2.gz MCAAEJOPKSMSOB-UHFFFAOYSA-N 1 2 479.598 6.621 50 0 JKAALO OC(c1ccc(C[N@@H+](Cc2ccco2)Cc2cccc(F)c2)o1)(c1cccs1)c1cccs1 ZINC000036202988 527504177 /nfs/dbraw/zinc/50/41/77/527504177.db2.gz MCAAEJOPKSMSOB-UHFFFAOYSA-N 1 2 479.598 6.621 50 0 JKAALO O=C(NC1CCCCCC1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Br)cc2)CC1 ZINC000022657506 527518866 /nfs/dbraw/zinc/51/88/66/527518866.db2.gz RRZFCLYZONOUKV-XMMPIXPASA-N 1 2 470.455 5.589 50 0 JKAALO O=C(Nc1sc2c(c1[C@@H](Nc1cccc[nH+]1)c1ccc3c(c1)OCO3)CCCC2)c1ccco1 ZINC000038550666 527541481 /nfs/dbraw/zinc/54/14/81/527541481.db2.gz MLLOVZGZHMXQNY-DEOSSOPVSA-N 1 2 473.554 5.797 50 0 JKAALO Cc1nn(-c2ccccc2)c(Oc2ccccc2)c1C[N@@H+](Cc1ccco1)C[C@@H](O)COC(C)(C)C ZINC000036308369 527550254 /nfs/dbraw/zinc/55/02/54/527550254.db2.gz MYQLPZZWVJXJOI-XMMPIXPASA-N 1 2 489.616 5.744 50 0 JKAALO Cc1nn(-c2ccccc2)c(Oc2ccccc2)c1C[N@H+](Cc1ccco1)C[C@@H](O)COC(C)(C)C ZINC000036308369 527550258 /nfs/dbraw/zinc/55/02/58/527550258.db2.gz MYQLPZZWVJXJOI-XMMPIXPASA-N 1 2 489.616 5.744 50 0 JKAALO O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)NCc1ccc(-n2cc[nH+]c2)nc1 ZINC000012520079 527645373 /nfs/dbraw/zinc/64/53/73/527645373.db2.gz XURVURNZOOUTKA-ACCUITESSA-N 1 2 486.535 5.196 50 0 JKAALO FC(F)(F)c1cccc(N2CC[NH+]([C@@H](c3nnc(-c4ccccc4Cl)o3)c3ccccc3)CC2)c1 ZINC000020509646 527685928 /nfs/dbraw/zinc/68/59/28/527685928.db2.gz WTBKOXCDAQQCGN-HSZRJFAPSA-N 1 2 498.936 6.320 50 0 JKAALO CCOc1cccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(C(=O)CC)CC4)n3c2)c1 ZINC000096290330 535445652 /nfs/dbraw/zinc/44/56/52/535445652.db2.gz RKMKGCNZCMDPGL-UHFFFAOYSA-N 1 2 486.591 5.260 50 0 JKAALO CCc1[nH+]c([C@H](C)CC)nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c1Cc1ccc(F)cc1 ZINC000096316935 536149950 /nfs/dbraw/zinc/14/99/50/536149950.db2.gz YIRPAHXJBVHQLD-LJQANCHMSA-N 1 2 495.042 5.898 50 0 JKAALO COc1cccc(-c2nc3ccc(-c4cccc(C)c4)cn3c2C[NH+]2CCN(C(=O)CC(C)C)CC2)c1 ZINC000096288226 537068762 /nfs/dbraw/zinc/06/87/62/537068762.db2.gz HIXNGMVLCCQTHH-UHFFFAOYSA-N 1 2 496.655 5.676 50 0 JKAALO COc1ccc(OC)c([C@@H]2C3=C([NH+]=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(Cl)cc2)c1 ZINC000000632253 553718853 /nfs/dbraw/zinc/71/88/53/553718853.db2.gz ZJJNHZGAFXYTGY-RPBOFIJWSA-N 1 2 472.932 5.161 50 0 JKAALO Fc1ccc2c(c1)C1=C([C@H](c3ccccc3)O2)[C@H](c2ccc(Br)cc2)N2NC=NC2=[NH+]1 ZINC000000638127 553722183 /nfs/dbraw/zinc/72/21/83/553722183.db2.gz RYXJLQPYRVIRSQ-GOTSBHOMSA-N 1 2 475.321 5.392 50 0 JKAALO CCOC(=O)C1=C(C)n2c([nH+]c3ccccc32)N[C@@H]1c1ccc(-c2ccc(Br)cc2)o1 ZINC000000643434 553724849 /nfs/dbraw/zinc/72/48/49/553724849.db2.gz AHSZRVRRHUGNHJ-JOCHJYFZSA-N 1 2 478.346 6.020 50 0 JKAALO Cc1nc(N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)c(Cc2ccccc2)c(C)[nH+]1 ZINC000000694776 553759906 /nfs/dbraw/zinc/75/99/06/553759906.db2.gz RTQIVXGRGGCNIP-UHFFFAOYSA-N 1 2 470.404 5.345 50 0 JKAALO CCOC(=O)c1c2cc(O)c(Br)cc2n(-c2ccccc2)c1C[NH+]1CCCCC1 ZINC000000706321 553763888 /nfs/dbraw/zinc/76/38/88/553763888.db2.gz FKAVNQSRRWODIF-UHFFFAOYSA-N 1 2 457.368 5.261 50 0 biogenic JKAALO CCOC(=O)c1cnc2ccc(Br)cc2c1Nc1ccc([NH+]2CCCCC2)cc1 ZINC000001778632 553988206 /nfs/dbraw/zinc/98/82/06/553988206.db2.gz PEKPWJFBVMVOGT-UHFFFAOYSA-N 1 2 454.368 5.908 50 0 JKAALO CCOc1ccc([C@H](Nc2cccc[nH+]2)c2c(C)c(C)sc2NC(=O)c2ccccc2)cc1 ZINC000001890804 554000764 /nfs/dbraw/zinc/00/07/64/554000764.db2.gz VIEVHJHATQZHGG-VWLOTQADSA-N 1 2 457.599 6.612 50 0 JKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)NC3CCCCC3)c2cc1OC ZINC000002121301 554056210 /nfs/dbraw/zinc/05/62/10/554056210.db2.gz DVFQJBPQHMIAFN-UHFFFAOYSA-N 1 2 479.577 5.314 50 0 biogenic JKAALO COc1ccc([C@@H]2N(c3ccc(C)cc3)N=C(C(C)=O)N2c2ccc([NH+]3CCCC3)cc2)cc1OC ZINC000002177881 554078077 /nfs/dbraw/zinc/07/80/77/554078077.db2.gz MJDXFVIEEPHBQV-LJAQVGFWSA-N 1 2 484.600 5.540 50 0 JKAALO Fc1ccccc1[C@H]1C2=C([NH+]=C3N=CNN31)c1cc(Cl)ccc1O[C@H]2c1ccc(Cl)cc1 ZINC000002250966 554114948 /nfs/dbraw/zinc/11/49/48/554114948.db2.gz PFKFTMMGLLXYOR-GOTSBHOMSA-N 1 2 465.315 5.937 50 0 JKAALO Fc1ccccc1[C@@H]1C2=C([NH+]=C3N=CNN31)c1cc(Cl)ccc1O[C@H]2c1ccc(Cl)cc1 ZINC000002250967 554115016 /nfs/dbraw/zinc/11/50/16/554115016.db2.gz PFKFTMMGLLXYOR-PKTZIBPZSA-N 1 2 465.315 5.937 50 0 JKAALO Fc1ccccc1[C@H]1C2=C([NH+]=C3N=CNN31)c1ccccc1O[C@@H]2c1cccc(Br)c1 ZINC000002255266 554118419 /nfs/dbraw/zinc/11/84/19/554118419.db2.gz PZLAQUPOYSUPAB-XZOQPEGZSA-N 1 2 475.321 5.392 50 0 JKAALO CCOC(=O)c1c2cc(O)c(Br)cc2n(C2CCCCC2)c1C[NH+]1CCCCC1 ZINC000002256717 554119447 /nfs/dbraw/zinc/11/94/47/554119447.db2.gz MHNHMKSZGVZIRJ-UHFFFAOYSA-N 1 2 463.416 5.777 50 0 JKAALO COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2F)N2NC=NC2=[NH+]3)cc1OC ZINC000002257595 554119600 /nfs/dbraw/zinc/11/96/00/554119600.db2.gz PSIBAQWJGQTALV-DQEYMECFSA-N 1 2 490.922 5.301 50 0 JKAALO COc1ccc([C@@H]2Oc3ccc(F)cc3C3=C2[C@H](c2ccc(Cl)cc2Cl)N2NC=NC2=[NH+]3)cc1 ZINC000002306079 554141851 /nfs/dbraw/zinc/14/18/51/554141851.db2.gz YJOSFOJDEZXBSS-ZEQRLZLVSA-N 1 2 495.341 5.945 50 0 JKAALO Cc1ccc(-n2ncc3c2nc[nH+]c3N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c(C)c1 ZINC000002367477 554168570 /nfs/dbraw/zinc/16/85/70/554168570.db2.gz ISIAMOSAINZZNX-UHFFFAOYSA-N 1 2 453.377 5.066 50 0 JKAALO Cc1ccc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccc(Cl)cc2)c(Br)c1 ZINC000002449231 554216470 /nfs/dbraw/zinc/21/64/70/554216470.db2.gz JYBRZSUVBHWOCN-UHFFFAOYSA-N 1 2 488.798 5.271 50 0 JKAALO CC(C)CCC[C@@H](C)NC(=O)c1c(N)n(-c2ccc([NH+](C)C)cc2)c2nc3ccccc3nc12 ZINC000002452403 554219334 /nfs/dbraw/zinc/21/93/34/554219334.db2.gz LBJYLBVQVYUJLL-GOSISDBHSA-N 1 2 458.610 5.167 50 0 JKAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccc(Cl)cc1)Nc1cc(Cl)cc(Cl)c1 ZINC000002452596 554219512 /nfs/dbraw/zinc/21/95/12/554219512.db2.gz BAFKOGGVCIVKIV-UHFFFAOYSA-N 1 2 464.765 5.507 50 0 JKAALO COc1ccc([C@@H](Nc2cccc[nH+]2)c2c(C)c(C)sc2NC(=O)c2ccccc2)cc1OC ZINC000002546462 554234996 /nfs/dbraw/zinc/23/49/96/554234996.db2.gz JAGVOGWWXCJCIQ-RUZDIDTESA-N 1 2 473.598 6.231 50 0 JKAALO C[C@@H](c1nnc(SCC(=O)Nc2ccc3c(c2)CCC3)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000002650522 554266283 /nfs/dbraw/zinc/26/62/83/554266283.db2.gz JFOBHXWBUGTTBZ-SFHVURJKSA-N 1 2 479.625 5.173 50 0 JKAALO C[C@H](c1nnc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000002655809 554271433 /nfs/dbraw/zinc/27/14/33/554271433.db2.gz WCZDCUNCQHJUDB-CYBMUJFWSA-N 1 2 499.946 5.173 50 0 JKAALO CC[C@H](c1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)n1Cc1ccccc1)[NH+](C)C ZINC000002659275 554273522 /nfs/dbraw/zinc/27/35/22/554273522.db2.gz VFYSJYCPUZMBGD-LJQANCHMSA-N 1 2 477.556 5.089 50 0 JKAALO CC[C@@H](c1nnc(SCC(=O)Nc2nc(C)c(Cl)cc2Cl)n1Cc1ccccc1)[NH+](C)C ZINC000002660181 554274033 /nfs/dbraw/zinc/27/40/33/554274033.db2.gz VEUFPCSAJIDDBR-SFHVURJKSA-N 1 2 493.464 5.080 50 0 JKAALO Cc1sc2nc(C[NH2+]Cc3ccc(Cl)cc3)nc(NCc3ccc(Cl)cc3)c2c1C ZINC000002661613 554274807 /nfs/dbraw/zinc/27/48/07/554274807.db2.gz OUZUYTWEFGCTPO-UHFFFAOYSA-N 1 2 457.430 6.517 50 0 JKAALO CC[C@H](C)c1ccccc1NC(=O)CSc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1 ZINC000002664367 554277471 /nfs/dbraw/zinc/27/74/71/554277471.db2.gz OVCBVGVCQBWLDD-DLBZAZTESA-N 1 2 455.603 5.273 50 0 JKAALO COC(=O)CN1C(c2cc(OC)c(OC)c(OC)c2)=[NH+]c2ccc(Cl)cc2[C@@H]1c1ccccc1 ZINC000002689653 554285091 /nfs/dbraw/zinc/28/50/91/554285091.db2.gz KXXAMYCXTWPBSS-DEOSSOPVSA-N 1 2 480.948 5.022 50 0 JKAALO CC(C)c1ccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(Br)cc2)cc1 ZINC000002715065 554300741 /nfs/dbraw/zinc/30/07/41/554300741.db2.gz ZRINCUXXSAAYTF-UHFFFAOYSA-N 1 2 483.413 7.717 50 0 JKAALO COc1ccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(C)c(Cl)c2)cc1OC ZINC000002714909 554300766 /nfs/dbraw/zinc/30/07/66/554300766.db2.gz MVVYQRIQXDBHGY-UHFFFAOYSA-N 1 2 470.960 6.810 50 0 JKAALO O=C(c1cc(-c2ccccc2)nc2ccc(Br)cc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000002770104 554336122 /nfs/dbraw/zinc/33/61/22/554336122.db2.gz BXXDCJPPXDYSLF-UHFFFAOYSA-N 1 2 473.374 5.022 50 0 JKAALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cccc(OCC(C)C)c4)cc3n2)cc1 ZINC000004122930 554475130 /nfs/dbraw/zinc/47/51/30/554475130.db2.gz KCWDMLLITFTEES-UHFFFAOYSA-N 1 2 471.605 5.862 50 0 JKAALO Clc1ccc2[nH+]c(-c3cccc(Br)c3)c(Nc3ccc4c(c3)OCCO4)n2c1 ZINC000004794037 554480728 /nfs/dbraw/zinc/48/07/28/554480728.db2.gz BXZFVHAARJTAQJ-UHFFFAOYSA-N 1 2 456.727 5.932 50 0 JKAALO Cc1ccccc1Nc1c(-c2cc(Br)ccc2F)[nH+]c2ccc(Br)cn21 ZINC000004793954 554480808 /nfs/dbraw/zinc/48/08/08/554480808.db2.gz XTCBZZXVKYBWNY-UHFFFAOYSA-N 1 2 475.159 6.717 50 0 JKAALO O=C(Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2)c1cc(-c2ccccn2)nc2ccccc21 ZINC000006190246 554516562 /nfs/dbraw/zinc/51/65/62/554516562.db2.gz IAYJNJFBWKORIZ-UHFFFAOYSA-N 1 2 477.593 5.564 50 0 JKAALO O=C(Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2)c1cc(-c2ccccn2)nc2ccccc21 ZINC000006190246 554516564 /nfs/dbraw/zinc/51/65/64/554516564.db2.gz IAYJNJFBWKORIZ-UHFFFAOYSA-N 1 2 477.593 5.564 50 0 JKAALO CN1CCc2c1[nH+]c1ccccc1c2NC(=O)CSc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000006212088 554520120 /nfs/dbraw/zinc/52/01/20/554520120.db2.gz QBFNPPUMSMHDLV-UHFFFAOYSA-N 1 2 477.674 6.259 50 0 JKAALO COc1ccccc1NC(=O)c1c(NC(=O)C[NH+]2CCCC2)sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000008396674 554571420 /nfs/dbraw/zinc/57/14/20/554571420.db2.gz BQULUJPDYJNBND-QGZVFWFLSA-N 1 2 469.651 5.194 50 0 JKAALO Clc1ccc(C2=NN(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)[C@H]2n2cc[nH+]c2)cc1 ZINC000008411908 554577601 /nfs/dbraw/zinc/57/76/01/554577601.db2.gz TVGYTSZGWIOMFT-RPWUZVMVSA-N 1 2 467.787 7.050 50 0 JKAALO C[C@@H](c1nnc(S[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000008747103 554650313 /nfs/dbraw/zinc/65/03/13/554650313.db2.gz UDFVNYLJSZVULS-GAJHUEQPSA-N 1 2 493.583 5.640 50 0 JKAALO Cc1oc2cc3oc(=O)c(CCC(=O)NCCCn4cc[nH+]c4)c(C)c3cc2c1-c1ccccc1 ZINC000008764507 554664918 /nfs/dbraw/zinc/66/49/18/554664918.db2.gz OENCOSSGXCFTDQ-UHFFFAOYSA-N 1 2 469.541 5.159 50 0 biogenic JKAALO COc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccc(C(C)C)cc2)c(OC)c1 ZINC000008816184 554697791 /nfs/dbraw/zinc/69/77/91/554697791.db2.gz OVWLJSYUUFCFEU-HHHXNRCGSA-N 1 2 482.584 6.105 50 0 JKAALO CNc1nc(Nc2ccc(OC(F)(F)Cl)cc2)nc(NCCOC23CC4CC(CC(C4)C2)C3)[nH+]1 ZINC000008857509 554754061 /nfs/dbraw/zinc/75/40/61/554754061.db2.gz RSGFAKMKGAARRM-UHFFFAOYSA-N 1 2 494.974 5.222 50 0 JKAALO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000008892115 554780119 /nfs/dbraw/zinc/78/01/19/554780119.db2.gz UXVUKBKMLMUEKL-HHHXNRCGSA-N 1 2 464.613 6.878 50 0 JKAALO O=C(NCCCn1cc[nH+]c1)c1cc2c3ccccc3[nH]c2c(-c2cccc(Br)c2)n1 ZINC000008918537 554815278 /nfs/dbraw/zinc/81/52/78/554815278.db2.gz DCKLSTAFLGOVGE-UHFFFAOYSA-N 1 2 474.362 5.162 50 0 biogenic JKAALO CCc1ccc(N(C(C)=O)c2nc(C[N@@H+]3CCC[C@H]3c3ccc4c(c3)OCCO4)cs2)cc1 ZINC000008938880 554831239 /nfs/dbraw/zinc/83/12/39/554831239.db2.gz OFGVVPWDLMSCIB-QHCPKHFHSA-N 1 2 463.603 5.498 50 0 JKAALO CCc1ccc(N(C(C)=O)c2nc(C[N@H+]3CCC[C@H]3c3ccc4c(c3)OCCO4)cs2)cc1 ZINC000008938880 554831241 /nfs/dbraw/zinc/83/12/41/554831241.db2.gz OFGVVPWDLMSCIB-QHCPKHFHSA-N 1 2 463.603 5.498 50 0 JKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)c3ccc(C)cc3)c2cc1OC ZINC000008964738 554838778 /nfs/dbraw/zinc/83/87/78/554838778.db2.gz UJTGOGCYNDLJHL-UHFFFAOYSA-N 1 2 472.541 5.421 50 0 biogenic JKAALO C[C@@H](c1nnc(SCC(=O)N2c3ccccc3C[C@H]2C)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000008965771 554840823 /nfs/dbraw/zinc/84/08/23/554840823.db2.gz COKOMVUOIDZXJN-MOPGFXCFSA-N 1 2 479.625 5.023 50 0 JKAALO C[C@@H](c1nnc(SCC(=O)N2CCCc3ccccc32)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000008966158 554842081 /nfs/dbraw/zinc/84/20/81/554842081.db2.gz XAEWLLOZBUMFDK-IBGZPJMESA-N 1 2 479.625 5.025 50 0 JKAALO CCCCn1c(SCc2nnc(-c3ccc(Br)s3)o2)nnc1[C@H](CC)[NH+](C)C ZINC000009052256 554872716 /nfs/dbraw/zinc/87/27/16/554872716.db2.gz APSVPGPBVGABCH-LBPRGKRZSA-N 1 2 485.477 5.257 50 0 JKAALO O=C(CSc1nnc(C[NH+]2CCCCC2)n1-c1ccc(F)cc1)Nc1ccc2ccccc2c1 ZINC000009056610 554875221 /nfs/dbraw/zinc/87/52/21/554875221.db2.gz XAGPLNFYBPBRON-UHFFFAOYSA-N 1 2 475.593 5.276 50 0 JKAALO C[C@@H](c1nnc(SCc2nc3ccsc3c(=O)[nH]2)n1-c1ccc(Cl)cc1)[NH+]1CCCCC1 ZINC000009100272 554896360 /nfs/dbraw/zinc/89/63/60/554896360.db2.gz SOAXYVXQPWJYPL-AWEZNQCLSA-N 1 2 487.054 5.058 50 0 JKAALO CCOC(=O)c1oc2ccccc2c1CSc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1 ZINC000009101667 554896564 /nfs/dbraw/zinc/89/65/64/554896564.db2.gz GVJQIHVDFWXOSL-OAHLLOKOSA-N 1 2 485.009 5.759 50 0 JKAALO Cc1cc(-n2c(C)cc(C(=O)CSc3nnc([C@H](C)[NH+](C)C)n3-c3ccc(Cl)cc3)c2C)no1 ZINC000009125868 554918836 /nfs/dbraw/zinc/91/88/36/554918836.db2.gz REZQJJRRQIQZEW-KRWDZBQOSA-N 1 2 499.040 5.222 50 0 JKAALO Cc1cc(-n2c(C)cc(C(=O)CSc3nnc([C@@H](C)[NH+](C)C)n3-c3ccc(Cl)cc3)c2C)no1 ZINC000009125867 554918874 /nfs/dbraw/zinc/91/88/74/554918874.db2.gz REZQJJRRQIQZEW-QGZVFWFLSA-N 1 2 499.040 5.222 50 0 JKAALO C[C@@H]1c2cc3c(cc2CC[N@H+]1CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)OCCCO3 ZINC000009128822 554926104 /nfs/dbraw/zinc/92/61/04/554926104.db2.gz NYELNXXHAODJRO-CYBMUJFWSA-N 1 2 454.876 5.078 50 0 JKAALO C[C@@H]1c2cc3c(cc2CC[N@@H+]1CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)OCCCO3 ZINC000009128822 554926108 /nfs/dbraw/zinc/92/61/08/554926108.db2.gz NYELNXXHAODJRO-CYBMUJFWSA-N 1 2 454.876 5.078 50 0 JKAALO O=c1c2ccccc2nc(SCc2cn3cc(Cl)ccc3[nH+]2)n1-c1ccc(F)cc1F ZINC000009144416 554935899 /nfs/dbraw/zinc/93/58/99/554935899.db2.gz DYSJJHVQLKBSNL-UHFFFAOYSA-N 1 2 454.889 5.257 50 0 JKAALO CCN(CC)c1ccc(C(=O)Nc2ccc3[nH+]c(Nc4cccc(Cl)c4)cc(C)c3c2)cc1 ZINC000009153326 554942714 /nfs/dbraw/zinc/94/27/14/554942714.db2.gz NHENVHMVZGAPRG-UHFFFAOYSA-N 1 2 458.993 7.039 50 0 JKAALO COc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CC[N@@H+]2CC(=O)Nc2ccc(Cl)cc2Cl)cc1OC ZINC000009159448 554948981 /nfs/dbraw/zinc/94/89/81/554948981.db2.gz ULABSGKNSQAIOJ-XYHYBEPMSA-N 1 2 493.431 5.317 50 0 JKAALO COc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CC[N@H+]2CC(=O)Nc2ccc(Cl)cc2Cl)cc1OC ZINC000009159448 554948984 /nfs/dbraw/zinc/94/89/84/554948984.db2.gz ULABSGKNSQAIOJ-XYHYBEPMSA-N 1 2 493.431 5.317 50 0 JKAALO C[C@H](c1nnc(SCC(=O)Nc2ccccc2-c2ccccc2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000009206563 554975716 /nfs/dbraw/zinc/97/57/16/554975716.db2.gz IYFXUIBOJBSKFE-GOSISDBHSA-N 1 2 475.593 5.427 50 0 JKAALO CC[N@H+](CCCNC(=O)c1cc(C)nc2c1c(C)nn2-c1cccc(Cl)c1C)c1cccc(C)c1 ZINC000009228518 555002871 /nfs/dbraw/zinc/00/28/71/555002871.db2.gz OJPMLSGMDLFIFK-UHFFFAOYSA-N 1 2 490.051 5.954 50 0 JKAALO CC[N@@H+](CCCNC(=O)c1cc(C)nc2c1c(C)nn2-c1cccc(Cl)c1C)c1cccc(C)c1 ZINC000009228518 555002873 /nfs/dbraw/zinc/00/28/73/555002873.db2.gz OJPMLSGMDLFIFK-UHFFFAOYSA-N 1 2 490.051 5.954 50 0 JKAALO Cc1ccc2c(c1)[nH]c(C(=O)N1CCN(c3cccc[nH+]3)CC1)c2Sc1ccc(Cl)cc1 ZINC000009288203 555061965 /nfs/dbraw/zinc/06/19/65/555061965.db2.gz SAOYPGUUWXSPRU-UHFFFAOYSA-N 1 2 463.006 5.638 50 0 JKAALO COc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)Nc3[nH+]c4ccccc4n32)cc1OC ZINC000009288546 555062383 /nfs/dbraw/zinc/06/23/83/555062383.db2.gz BHDBCZLZQYBVCZ-RUZDIDTESA-N 1 2 454.530 5.290 50 0 JKAALO COc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009288555 555062433 /nfs/dbraw/zinc/06/24/33/555062433.db2.gz IJTUUBGIEKECMN-AREMUKBSSA-N 1 2 452.558 6.096 50 0 JKAALO COc1ccc([C@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000009289573 555063921 /nfs/dbraw/zinc/06/39/21/555063921.db2.gz LMNOQNQBQYQHJX-QHCPKHFHSA-N 1 2 478.474 5.991 50 0 JKAALO COc1ccc([C@H]2C[C@@H](c3ccc(Br)cc3)Nc3[nH+]c4ccccc4n32)cc1OC ZINC000009291418 555065816 /nfs/dbraw/zinc/06/58/16/555065816.db2.gz KWUZFLRWASCZCL-PZJWPPBQSA-N 1 2 464.363 5.962 50 0 JKAALO Clc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=[NH+]3)c(Cl)c1 ZINC000009293460 555068956 /nfs/dbraw/zinc/06/89/56/555068956.db2.gz QSFQZOGHCVJBDV-YADHBBJMSA-N 1 2 482.758 5.846 50 0 JKAALO CC(C)c1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccnc2)N2NC=NC2=[NH+]3)cc1 ZINC000009293691 555069719 /nfs/dbraw/zinc/06/97/19/555069719.db2.gz RBFYMBCXCUSEOI-DQEYMECFSA-N 1 2 455.949 5.663 50 0 JKAALO Cc1ccc(C2=C(Cl)/C(=C\C[NH+]3CCOCC3)[C@H](c3ccc(C)cc3)c3ccccc3O2)cc1 ZINC000009320291 555095219 /nfs/dbraw/zinc/09/52/19/555095219.db2.gz AWZYJCACCRVSLW-UPWSPCOFSA-N 1 2 472.028 6.694 50 0 JKAALO CN(C(=O)CCCOc1ccc(Br)cc1)[C@H](c1[nH+]ccn1C)c1ccc(Cl)cc1 ZINC000009338142 555106011 /nfs/dbraw/zinc/10/60/11/555106011.db2.gz DZSHJUAHFHQWED-NRFANRHFSA-N 1 2 476.802 5.243 50 0 JKAALO Cc1cc(Br)cc(Cl)c1OCC(=O)N(C)[C@@H](c1[nH+]ccn1C)c1ccc(Cl)cc1 ZINC000009338144 555106016 /nfs/dbraw/zinc/10/60/16/555106016.db2.gz GARZKVHVVOCMMO-LJQANCHMSA-N 1 2 497.220 5.425 50 0 JKAALO C[C@@H](c1nnc(SCc2nc(-c3ccccc3Cl)no2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000009338552 555106871 /nfs/dbraw/zinc/10/68/71/555106871.db2.gz SZPYCSVJGYKDME-INIZCTEOSA-N 1 2 499.015 5.949 50 0 JKAALO Cc1ccc(Cl)cc1NC(=O)CSc1[nH+]cnc2c1cnn2-c1ccc(Br)cc1 ZINC000009346410 555113299 /nfs/dbraw/zinc/11/32/99/555113299.db2.gz GDADASWZLNVTFG-UHFFFAOYSA-N 1 2 488.798 5.271 50 0 JKAALO C[C@@H](c1nnc(SCc2nnc(-c3ccco3)o2)n1-c1ccc(Cl)cc1)[NH+]1CCCCC1 ZINC000009349384 555116328 /nfs/dbraw/zinc/11/63/28/555116328.db2.gz FNYYENAPSWMDFJ-HNNXBMFYSA-N 1 2 470.986 5.403 50 0 JKAALO CCCn1c2ccccc2[nH+]c1NCc1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)cc1 ZINC000009356899 555122257 /nfs/dbraw/zinc/12/22/57/555122257.db2.gz ADVGPKYFKIUDMC-HKBQPEDESA-N 1 2 485.635 7.414 50 0 JKAALO CCn1c2ccccc2[nH+]c1NCc1ccc(N2N=C(c3ccccc3)C(C)(C)[C@H]2c2ccccc2)cc1 ZINC000009375282 555136245 /nfs/dbraw/zinc/13/62/45/555136245.db2.gz WKUPADNALSYHKB-WJOKGBTCSA-N 1 2 499.662 7.660 50 0 JKAALO CC[C@H](c1nnc(S[C@H](C)C(=O)Nc2ccccc2-c2ccccc2)n1Cc1ccccc1)[NH+](C)C ZINC000009375651 555136432 /nfs/dbraw/zinc/13/64/32/555136432.db2.gz XPSZYWZSXOZIBU-QFQXNSOFSA-N 1 2 499.684 6.125 50 0 JKAALO CCc1ccc(C(=O)CSc2nnc([C@@H](C)[NH+]3CCCCC3)n2-c2ccc(F)cc2)cc1 ZINC000009396196 555158611 /nfs/dbraw/zinc/15/86/11/555158611.db2.gz PHDZGDAVQZKKRR-GOSISDBHSA-N 1 2 452.599 5.491 50 0 JKAALO C[C@@H](c1nnc(SCC(=O)Nc2ccc(N3CCCCCC3)cc2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000009468529 555248431 /nfs/dbraw/zinc/24/84/31/555248431.db2.gz OBWPGRKHPZUTCR-IBGZPJMESA-N 1 2 496.656 5.140 50 0 JKAALO COc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccc(F)cc3)nnc2[C@@H](C)[NH+]2CCCCC2)cc1 ZINC000009468664 555248909 /nfs/dbraw/zinc/24/89/09/555248909.db2.gz MMHCEIOKYNMHTO-MSOLQXFVSA-N 1 2 483.613 5.081 50 0 JKAALO CCCCc1[nH+]c2ccccc2n1CC(=O)Nc1ccc(C(=O)Nc2ccccc2OC)cc1 ZINC000009468662 555248972 /nfs/dbraw/zinc/24/89/72/555248972.db2.gz JCXRHAOGGBLMSA-UHFFFAOYSA-N 1 2 456.546 5.279 50 0 JKAALO Cc1[nH+]c2ccccc2n1CCc1nc2c3ccccc3nc(SCc3cccc(Cl)c3)n2n1 ZINC000009472095 555254933 /nfs/dbraw/zinc/25/49/33/555254933.db2.gz QWMDDTWJJVGGBU-UHFFFAOYSA-N 1 2 485.016 6.124 50 0 JKAALO CCc1ccc2nc(N3CCC(C(=O)NCCC[N@@H+](CC)c4cccc(C)c4)CC3)sc2c1 ZINC000009490862 555267035 /nfs/dbraw/zinc/26/70/35/555267035.db2.gz MDRFYYNNMVATNI-UHFFFAOYSA-N 1 2 464.679 5.416 50 0 JKAALO CCc1ccc2nc(N3CCC(C(=O)NCCC[N@H+](CC)c4cccc(C)c4)CC3)sc2c1 ZINC000009490862 555267037 /nfs/dbraw/zinc/26/70/37/555267037.db2.gz MDRFYYNNMVATNI-UHFFFAOYSA-N 1 2 464.679 5.416 50 0 JKAALO Fc1cccc(Br)c1[C@H]1C[C@@H](c2ccc(Cl)cc2)Nc2[nH+]c3ccccc3n21 ZINC000009496754 555281151 /nfs/dbraw/zinc/28/11/51/555281151.db2.gz IFYAEADTDAQWDH-AZUAARDMSA-N 1 2 456.746 6.738 50 0 JKAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccc(Cl)cc1)Nc1ccc(C(F)(F)F)cc1 ZINC000009517674 555310516 /nfs/dbraw/zinc/31/05/16/555310516.db2.gz OKELNTCULFFGDT-UHFFFAOYSA-N 1 2 463.872 5.219 50 0 JKAALO Cc1ccc2nc(NC(=O)CSc3[nH+]cnc4c3cnn4-c3cccc(Cl)c3)sc2c1 ZINC000009517725 555310687 /nfs/dbraw/zinc/31/06/87/555310687.db2.gz QKTNPWWWDNTBCK-UHFFFAOYSA-N 1 2 466.979 5.118 50 0 JKAALO O=C(CSc1[nH+]cnc2c1cnn2-c1cccc(Cl)c1)Nc1ccc(C(F)(F)F)cc1 ZINC000009517711 555310741 /nfs/dbraw/zinc/31/07/41/555310741.db2.gz RBURCEVOXVQCPN-UHFFFAOYSA-N 1 2 463.872 5.219 50 0 JKAALO Cc1ccc(-n2ncc3c2nc[nH+]c3SCC(=O)Nc2ccccc2C(F)(F)F)c(C)c1 ZINC000009517748 555310748 /nfs/dbraw/zinc/31/07/48/555310748.db2.gz PFFRLJRTTLWYRP-UHFFFAOYSA-N 1 2 457.481 5.182 50 0 JKAALO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccc3oc4ccccc4c3c2)c(C)c1 ZINC000009526050 555319863 /nfs/dbraw/zinc/31/98/63/555319863.db2.gz CZHYDKDZBPONRR-SSEXGKCCSA-N 1 2 498.586 7.480 50 0 JKAALO Cc1cc(C)cc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(Br)cc2)c1 ZINC000009531501 555326416 /nfs/dbraw/zinc/32/64/16/555326416.db2.gz FUHLKLMTYJFAOJ-UHFFFAOYSA-N 1 2 469.386 7.210 50 0 JKAALO C[C@H](c1nnc(SCC(=O)c2c[nH]c3ccccc23)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000009550125 555348557 /nfs/dbraw/zinc/34/85/57/555348557.db2.gz RYCWGSCJNAXQND-QGZVFWFLSA-N 1 2 463.582 5.410 50 0 JKAALO COc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nnc2[C@H](C)[NH+]2CCCCC2)cc1 ZINC000009646995 555360651 /nfs/dbraw/zinc/36/06/51/555360651.db2.gz HMSSBUIYBSHABW-KRWDZBQOSA-N 1 2 486.041 5.207 50 0 JKAALO CCNc1cc(C)[nH+]c(Nc2ccc(NS(=O)(=O)c3cc(C(C)(C)C)ccc3OC)cc2)n1 ZINC000009572473 555369218 /nfs/dbraw/zinc/36/92/18/555369218.db2.gz QYJJPBJZWUINHA-UHFFFAOYSA-N 1 2 469.611 5.067 50 0 JKAALO CCN(CC)c1cc(C)[nH+]c(Nc2ccc(NS(=O)(=O)c3ccc4nc(C)sc4c3)cc2)n1 ZINC000009572534 555369690 /nfs/dbraw/zinc/36/96/90/555369690.db2.gz WDRPDIVCOVMLCZ-UHFFFAOYSA-N 1 2 482.635 5.094 50 0 JKAALO Cc1cc(N2CCCCC2)nc(Nc2ccc(NC(=O)c3cccc(Br)c3)cc2)[nH+]1 ZINC000009573352 555370147 /nfs/dbraw/zinc/37/01/47/555370147.db2.gz BYTCTWDAVOTCGN-UHFFFAOYSA-N 1 2 466.383 5.534 50 0 JKAALO COc1cc(OC)c(NC(=O)Nc2cccc(CCc3[nH+]c4ccccc4n3C)c2)cc1Cl ZINC000013347774 555377983 /nfs/dbraw/zinc/37/79/83/555377983.db2.gz GSDRTCLLBYRQEH-UHFFFAOYSA-N 1 2 464.953 5.673 50 0 JKAALO CCn1c(CCc2cccc(NC(=O)Nc3cc(Cl)c(OC)cc3OC)c2)[nH+]c2ccccc21 ZINC000013347674 555378021 /nfs/dbraw/zinc/37/80/21/555378021.db2.gz JPGUCQVVJDCCAO-UHFFFAOYSA-N 1 2 478.980 6.156 50 0 JKAALO CCOC(=O)C[C@H](NC(=O)Nc1ccc(CCc2[nH+]c3ccccc3n2CC)cc1)c1ccccc1 ZINC000013348315 555378256 /nfs/dbraw/zinc/37/82/56/555378256.db2.gz YUEWLVACIAQKOV-VWLOTQADSA-N 1 2 484.600 5.657 50 0 JKAALO CCn1c(CCc2ccc(NC(=O)Nc3cc(Cl)c(OC)cc3OC)cc2)[nH+]c2ccccc21 ZINC000013348282 555378266 /nfs/dbraw/zinc/37/82/66/555378266.db2.gz CIEAJZWSESCRGI-UHFFFAOYSA-N 1 2 478.980 6.156 50 0 JKAALO CC[N@H+](CCCNC(=O)[C@H](C)n1nc(-c2ccccc2)c2cc(Cl)ccc21)c1cccc(C)c1 ZINC000013369263 555391165 /nfs/dbraw/zinc/39/11/65/555391165.db2.gz YQQAKJROMWLRTR-NRFANRHFSA-N 1 2 475.036 6.259 50 0 JKAALO CC[N@@H+](CCCNC(=O)[C@H](C)n1nc(-c2ccccc2)c2cc(Cl)ccc21)c1cccc(C)c1 ZINC000013369263 555391167 /nfs/dbraw/zinc/39/11/67/555391167.db2.gz YQQAKJROMWLRTR-NRFANRHFSA-N 1 2 475.036 6.259 50 0 JKAALO CC[C@H](c1nnc(SCc2ccc(Br)cc2F)n1Cc1ccccc1)[NH+](C)C ZINC000009584990 555394190 /nfs/dbraw/zinc/39/41/90/555394190.db2.gz XBEHEVAVDVPRIM-LJQANCHMSA-N 1 2 463.420 5.533 50 0 JKAALO COc1ccccc1NC(=O)C1=C(C)Nc2[nH+]c3ccccc3n2[C@H]1c1ccc(SC)cc1 ZINC000009673689 555397892 /nfs/dbraw/zinc/39/78/92/555397892.db2.gz KCOIAPPJSYGJAP-DEOSSOPVSA-N 1 2 456.571 5.694 50 0 JKAALO CC[N@H+](CCCNC(=O)c1cn(C2CCCCC2)c(=O)c2c1c1ccccc1n2C)c1ccccc1 ZINC000009674073 555399131 /nfs/dbraw/zinc/39/91/31/555399131.db2.gz DQSMTEYBDBDWHE-UHFFFAOYSA-N 1 2 484.644 5.645 50 0 JKAALO CC[N@@H+](CCCNC(=O)c1cn(C2CCCCC2)c(=O)c2c1c1ccccc1n2C)c1ccccc1 ZINC000009674073 555399133 /nfs/dbraw/zinc/39/91/33/555399133.db2.gz DQSMTEYBDBDWHE-UHFFFAOYSA-N 1 2 484.644 5.645 50 0 JKAALO O=C(C[NH+]1CCN(c2nc3cc(Cl)ccc3s2)CC1)Nc1ccc(C2CCCCC2)cc1 ZINC000013465260 555401537 /nfs/dbraw/zinc/40/15/37/555401537.db2.gz AHQBJRYYXRUSTK-UHFFFAOYSA-N 1 2 469.054 5.758 50 0 JKAALO COc1ccc([C@H]2CCC[N@@H+]2Cc2nc(=O)c3c(-c4ccc(F)cc4)csc3[nH]2)c(OC)c1 ZINC000009683702 555412153 /nfs/dbraw/zinc/41/21/53/555412153.db2.gz WXEYXZXWDLUMNU-HXUWFJFHSA-N 1 2 465.550 5.145 50 0 JKAALO COc1ccc([C@H]2CCC[N@H+]2Cc2nc(=O)c3c(-c4ccc(F)cc4)csc3[nH]2)c(OC)c1 ZINC000009683702 555412156 /nfs/dbraw/zinc/41/21/56/555412156.db2.gz WXEYXZXWDLUMNU-HXUWFJFHSA-N 1 2 465.550 5.145 50 0 JKAALO CC[C@H](c1nnc(S[C@@H](C)C(=O)c2c(C)[nH]c3ccccc32)n1Cc1ccccc1)[NH+](C)C ZINC000009596508 555413123 /nfs/dbraw/zinc/41/31/23/555413123.db2.gz SZACUSXZYHMXGG-PGRDOPGGSA-N 1 2 461.635 5.492 50 0 JKAALO CCN(C(=O)CCC(=O)Nc1ccc2[nH+]c(N3CCCCC3)cc(C)c2c1)c1cc(C)ccc1C ZINC000009598008 555415319 /nfs/dbraw/zinc/41/53/19/555415319.db2.gz CNMPXVSCYZQSBN-UHFFFAOYSA-N 1 2 472.633 5.922 50 0 JKAALO Cc1cc(N2C[C@@H](C)C[C@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)NCCC3=CCCCC3)cc12 ZINC000009598347 555416095 /nfs/dbraw/zinc/41/60/95/555416095.db2.gz BLNXSNFTFZMYBN-SFTDATJTSA-N 1 2 476.665 5.751 50 0 JKAALO Cc1cc(N2C[C@H](C)C[C@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)Nc3ccc(F)cc3F)cc12 ZINC000009598362 555416103 /nfs/dbraw/zinc/41/61/03/555416103.db2.gz PTHYSARETLXGQA-CALCHBBNSA-N 1 2 480.559 5.661 50 0 JKAALO COc1ccccc1CNC(=O)CCC(=O)Nc1ccc2[nH+]c(N3C[C@H](C)C[C@@H](C)C3)cc(C)c2c1 ZINC000009598401 555416400 /nfs/dbraw/zinc/41/64/00/555416400.db2.gz SJZTWXDKENJBDG-WOJBJXKFSA-N 1 2 488.632 5.069 50 0 JKAALO COc1ccc(-n2c(SCC(=O)NC3CCCCCCC3)nnc2[C@H](C)[NH+]2CCCCC2)cc1 ZINC000009631136 555459562 /nfs/dbraw/zinc/45/95/62/555459562.db2.gz FOFVADVWXUUUTB-FQEVSTJZSA-N 1 2 485.698 5.144 50 0 JKAALO O=C(Nc1ccccc1)C1CC[NH+](Cc2nc(=O)c3c(-c4ccc(Cl)cc4)csc3[nH]2)CC1 ZINC000009726552 555460032 /nfs/dbraw/zinc/46/00/32/555460032.db2.gz GVSFRDINQHFKCC-UHFFFAOYSA-N 1 2 479.005 5.156 50 0 JKAALO COc1ccc(-n2c(SCC(=O)NC3CCCCCCC3)nnc2[C@@H](C)[NH+]2CCCCC2)cc1 ZINC000009631619 555460843 /nfs/dbraw/zinc/46/08/43/555460843.db2.gz FOFVADVWXUUUTB-HXUWFJFHSA-N 1 2 485.698 5.144 50 0 JKAALO C[C@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)Nc1nc(-c2ccccc2)cs1 ZINC000009730861 555466965 /nfs/dbraw/zinc/46/69/65/555466965.db2.gz YLJFGGODPXERHC-HOTGVXAUSA-N 1 2 496.637 5.272 50 0 JKAALO CC[C@H](c1nnc(SCC(=O)C23CC4CC(CC(C4)C2)C3)n1Cc1ccccc1)[NH+](C)C ZINC000009741273 555472621 /nfs/dbraw/zinc/47/26/21/555472621.db2.gz OTZJLFKTOPTBNP-IJKYLVERSA-N 1 2 452.668 5.217 50 0 JKAALO CCc1cccc(NC(=S)N(CCC[NH+]2CCOCC2)[C@H](C)c2cc3cccc(OC)c3o2)c1 ZINC000013543492 555489436 /nfs/dbraw/zinc/48/94/36/555489436.db2.gz OOESLWXGLWKSKM-HXUWFJFHSA-N 1 2 481.662 5.486 50 0 JKAALO Cc1cc(N2CCC(C)CC2)[nH+]c2ccc(NC(=O)CCC(=O)NCCc3ccccc3Cl)cc12 ZINC000009776813 555495083 /nfs/dbraw/zinc/49/50/83/555495083.db2.gz HYIASEDEZMRESH-UHFFFAOYSA-N 1 2 493.051 5.511 50 0 JKAALO Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)CCC(=O)NCC3(c4ccccc4)CCCC3)cc12 ZINC000009776877 555495399 /nfs/dbraw/zinc/49/53/99/555495399.db2.gz QMZPOMOENFCLFQ-UHFFFAOYSA-N 1 2 498.671 5.880 50 0 JKAALO COc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3SCc2cc(C)ccc2C)cc1 ZINC000009779673 555498909 /nfs/dbraw/zinc/49/89/09/555498909.db2.gz CKVPNRQCJIAZQX-UHFFFAOYSA-N 1 2 451.595 7.005 50 0 JKAALO COc1ccc(-n2c(SCC(=O)Nc3cc(C)cc(C)c3)nnc2[C@@H](C)[NH+]2CCCCC2)cc1 ZINC000009781545 555501926 /nfs/dbraw/zinc/50/19/26/555501926.db2.gz WRUJBLWONCMWPK-HXUWFJFHSA-N 1 2 479.650 5.170 50 0 JKAALO C[N@@H+]1CCc2nc3sc(C(=O)Nc4ccc(Cl)cc4)c(N)c3c(-c3cccs3)c2C1 ZINC000019852684 555511793 /nfs/dbraw/zinc/51/17/93/555511793.db2.gz WNXDEQSUTRBFRK-UHFFFAOYSA-N 1 2 455.008 5.501 50 0 JKAALO C[N@H+]1CCc2nc3sc(C(=O)Nc4ccc(Cl)cc4)c(N)c3c(-c3cccs3)c2C1 ZINC000019852684 555511796 /nfs/dbraw/zinc/51/17/96/555511796.db2.gz WNXDEQSUTRBFRK-UHFFFAOYSA-N 1 2 455.008 5.501 50 0 JKAALO CC(C)c1ccccc1NC(=S)NCC[NH+]1CCN(C(=S)Nc2ccccc2C(C)C)CC1 ZINC000019857130 555518658 /nfs/dbraw/zinc/51/86/58/555518658.db2.gz UTSJEODIZLQFCL-UHFFFAOYSA-N 1 2 483.751 5.234 50 0 JKAALO CCSc1nnc(-c2sc3nc4c(c(-c5cccs5)c3c2-n2cccc2)C[N@@H+](C)CC4)o1 ZINC000019889414 555529159 /nfs/dbraw/zinc/52/91/59/555529159.db2.gz OEQCALZCFSIIJO-UHFFFAOYSA-N 1 2 479.656 5.965 50 0 JKAALO CCSc1nnc(-c2sc3nc4c(c(-c5cccs5)c3c2-n2cccc2)C[N@H+](C)CC4)o1 ZINC000019889414 555529160 /nfs/dbraw/zinc/52/91/60/555529160.db2.gz OEQCALZCFSIIJO-UHFFFAOYSA-N 1 2 479.656 5.965 50 0 JKAALO CCn1c2ccccc2c2cc(C[NH+]3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)ccc21 ZINC000019890011 555529513 /nfs/dbraw/zinc/52/95/13/555529513.db2.gz OTRRFGHYJJWINI-UHFFFAOYSA-N 1 2 483.637 5.474 50 0 JKAALO CCOc1cc([C@@H]2[C@H]3CCCC[C@@]3(O)CC[N@@H+]2CC(=O)Nc2ccc(Cl)cc2Cl)ccc1O ZINC000013607452 555531591 /nfs/dbraw/zinc/53/15/91/555531591.db2.gz ZKTHAUVEDZILFI-ZYKLXPEUSA-N 1 2 493.431 5.405 50 0 biogenic,in-vitro JKAALO CCOc1cc([C@@H]2[C@H]3CCCC[C@@]3(O)CC[N@H+]2CC(=O)Nc2ccc(Cl)cc2Cl)ccc1O ZINC000013607452 555531596 /nfs/dbraw/zinc/53/15/96/555531596.db2.gz ZKTHAUVEDZILFI-ZYKLXPEUSA-N 1 2 493.431 5.405 50 0 biogenic,in-vitro JKAALO CCc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N4CC[NH+](Cc5ccccc5)CC4)c3N2)cc1 ZINC000019894439 555532545 /nfs/dbraw/zinc/53/25/45/555532545.db2.gz JCKDKTYLRSZZBV-ZEQRLZLVSA-N 1 2 497.565 5.064 50 0 JKAALO Cc1ccsc1CN(C)C(=O)CSc1nnc([C@@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1 ZINC000009834271 555537585 /nfs/dbraw/zinc/53/75/85/555537585.db2.gz OLTYNGWOULHAHV-GOSISDBHSA-N 1 2 487.670 5.074 50 0 JKAALO O=S(=O)(c1ccc(Cl)cc1)c1cnc2ccccc2c1N1CC[NH+](Cc2ccccc2)CC1 ZINC000009834775 555538946 /nfs/dbraw/zinc/53/89/46/555538946.db2.gz ZEWDWLCDCHNREG-UHFFFAOYSA-N 1 2 478.017 5.043 50 0 JKAALO Cc1sc(NC(=O)c2ccco2)c([C@@H](c2ccc(C(F)(F)F)cc2)[NH+]2CCOCC2)c1C ZINC000019938409 555556134 /nfs/dbraw/zinc/55/61/34/555556134.db2.gz SJSWGQRIFVLPOI-HXUWFJFHSA-N 1 2 464.509 5.651 50 0 JKAALO Cc1sc(NC(=O)c2ccco2)c([C@@H](c2ccc(OC(F)F)cc2)[NH+]2CCOCC2)c1C ZINC000019938405 555556191 /nfs/dbraw/zinc/55/61/91/555556191.db2.gz ZBCQRDQBIOIDIY-HXUWFJFHSA-N 1 2 462.518 5.233 50 0 JKAALO CCOC(=O)c1c(NC(=O)CCSc2ccccc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000019942088 555561185 /nfs/dbraw/zinc/56/11/85/555561185.db2.gz IMKRMPNEPFDXCE-UHFFFAOYSA-N 1 2 480.655 5.604 50 0 JKAALO CCOC(=O)c1c(NC(=O)CCSc2ccccc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000019942088 555561187 /nfs/dbraw/zinc/56/11/87/555561187.db2.gz IMKRMPNEPFDXCE-UHFFFAOYSA-N 1 2 480.655 5.604 50 0 JKAALO O=C(CSc1nnc(C[NH+]2CCCCC2)n1-c1ccccc1)Nc1ccccc1Cc1ccccc1 ZINC000009876731 555562108 /nfs/dbraw/zinc/56/21/08/555562108.db2.gz RGCGNYOLWISMFH-UHFFFAOYSA-N 1 2 497.668 5.575 50 0 JKAALO CCC(=O)Nc1ccc(C(=O)CSc2nnc([C@H](C)[NH+]3CCCCC3)n2-c2ccc(F)cc2)cc1 ZINC000009949983 555564581 /nfs/dbraw/zinc/56/45/81/555564581.db2.gz DOAMPWALNFXQBI-SFHVURJKSA-N 1 2 495.624 5.277 50 0 JKAALO C[C@H](c1nnc(SCc2ncc(-c3ccccc3)o2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000009952094 555564971 /nfs/dbraw/zinc/56/49/71/555564971.db2.gz ZNICIJFUIPPPHG-GOSISDBHSA-N 1 2 463.582 5.901 50 0 JKAALO C[C@@H](Nc1nc(N2CCN(c3ccccc3)CC2)[nH+]c2ccccc21)C12CC3CC(CC(C3)C1)C2 ZINC000009971892 555570577 /nfs/dbraw/zinc/57/05/77/555570577.db2.gz WQXSTMHWNQLRAN-GSSZYLCVSA-N 1 2 467.661 5.973 50 0 JKAALO CC[N@H+](CCCNC(=O)c1cn(-c2ccc(F)cc2F)c(=O)c2ccccc12)c1cccc(C)c1 ZINC000010013254 555594135 /nfs/dbraw/zinc/59/41/35/555594135.db2.gz RHVQTJQNXJKPNO-UHFFFAOYSA-N 1 2 475.539 5.224 50 0 JKAALO CC[N@@H+](CCCNC(=O)c1cn(-c2ccc(F)cc2F)c(=O)c2ccccc12)c1cccc(C)c1 ZINC000010013254 555594140 /nfs/dbraw/zinc/59/41/40/555594140.db2.gz RHVQTJQNXJKPNO-UHFFFAOYSA-N 1 2 475.539 5.224 50 0 JKAALO Cc1oc2cc3oc(=O)c(CC(=O)N4CCN(c5cccc[nH+]5)CC4)c(C)c3cc2c1-c1ccccc1 ZINC000013719183 555595366 /nfs/dbraw/zinc/59/53/66/555595366.db2.gz QPKHRSFMDOXCTA-UHFFFAOYSA-N 1 2 493.563 5.109 50 0 JKAALO COc1ccc([C@H]2C(C(=O)Nc3ccccc3C(F)(F)F)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000010035403 555602817 /nfs/dbraw/zinc/60/28/17/555602817.db2.gz ZYPZOMHKBDWWCC-QHCPKHFHSA-N 1 2 478.474 5.991 50 0 JKAALO CCOC(=O)c1c[nH+]c2cc(C(F)(F)F)ccc2c1N1CCN(c2cccc(Cl)c2)CC1 ZINC000013828508 555630020 /nfs/dbraw/zinc/63/00/20/555630020.db2.gz JWRGDNKZGXCLDS-UHFFFAOYSA-N 1 2 463.887 5.410 50 0 JKAALO O=C(Nc1cccc(C[NH+]2CCOCC2)c1)c1ccc(COc2ccccc2Br)cc1 ZINC000013881937 555640234 /nfs/dbraw/zinc/64/02/34/555640234.db2.gz DKHXKGVKCWCESU-UHFFFAOYSA-N 1 2 481.390 5.113 50 0 JKAALO Cc1cc(N2C[C@@H](C)C[C@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)Nc3ccc(F)cc3Cl)cc12 ZINC000020138554 555661693 /nfs/dbraw/zinc/66/16/93/555661693.db2.gz JMEBOVDIZHVQGZ-IRXDYDNUSA-N 1 2 497.014 6.175 50 0 JKAALO COc1cccc(-c2cc(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)c3ccccc3n2)c1 ZINC000013958675 555662142 /nfs/dbraw/zinc/66/21/42/555662142.db2.gz XHYRCMKYTLCJJA-DHZHZOJOSA-N 1 2 463.581 5.382 50 0 JKAALO Cc1cc(N2C[C@H](C)C[C@@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)N3CCC[C@H](C)C3)cc12 ZINC000020138644 555662082 /nfs/dbraw/zinc/66/20/82/555662082.db2.gz PSGMSWRDXVFCBM-XUVXKRRUSA-N 1 2 450.627 5.003 50 0 JKAALO O=C(c1cc(-c2ccccc2Cl)nc2ccccc21)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020149568 555664956 /nfs/dbraw/zinc/66/49/56/555664956.db2.gz VANVBHCDDSNVCD-UHFFFAOYSA-N 1 2 485.971 5.242 50 0 JKAALO CCOc1ccc(CC[NH2+][C@@H](c2nnc(-c3ccccc3)o2)c2ccccc2Cl)cc1OCC ZINC000020178285 555683802 /nfs/dbraw/zinc/68/38/02/555683802.db2.gz HLJZYZYTQWKVFU-RUZDIDTESA-N 1 2 477.992 6.109 50 0 JKAALO Cc1ccc(Cl)cc1N1CC[NH+]([C@@H](c2nnc(-c3ccccc3)o2)c2cccc(Cl)c2)CC1 ZINC000020178205 555683816 /nfs/dbraw/zinc/68/38/16/555683816.db2.gz SRJHLVJICYJXAL-XMMPIXPASA-N 1 2 479.411 6.263 50 0 JKAALO CCCC1=Nc2cc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)ccc2Sc2ccc(C)cc21 ZINC000020178977 555684381 /nfs/dbraw/zinc/68/43/81/555684381.db2.gz VJYJVVUVEXUTAI-UHFFFAOYSA-N 1 2 469.654 6.339 50 0 JKAALO COc1ccc(NC(=O)c2ccc(NC(=O)C[N@H+](C)[C@H](C)c3nc4ccccc4s3)cc2)cc1 ZINC000014093541 555685886 /nfs/dbraw/zinc/68/58/86/555685886.db2.gz OKFBNZUJTLPINY-QGZVFWFLSA-N 1 2 474.586 5.189 50 0 JKAALO COc1ccc(NC(=O)c2ccc(NC(=O)C[N@@H+](C)[C@H](C)c3nc4ccccc4s3)cc2)cc1 ZINC000014093541 555685889 /nfs/dbraw/zinc/68/58/89/555685889.db2.gz OKFBNZUJTLPINY-QGZVFWFLSA-N 1 2 474.586 5.189 50 0 JKAALO O=C(C[NH+]1CCN(c2nc(-c3cccs3)nc3ccccc32)CC1)Nc1ccccc1C(F)(F)F ZINC000014094498 555686877 /nfs/dbraw/zinc/68/68/77/555686877.db2.gz UDEYTUNCRRXJIB-UHFFFAOYSA-N 1 2 497.546 5.138 50 0 JKAALO Cc1cc(N2CCCC2)[nH+]c2ccc(NC(=S)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc12 ZINC000020183131 555689917 /nfs/dbraw/zinc/68/99/17/555689917.db2.gz HVCZIUZWJRCDKZ-UHFFFAOYSA-N 1 2 499.606 5.681 50 0 JKAALO Cc1ccc(C)c(N2CCN(C(=S)Nc3ccc4[nH+]c(N5CCCC5)cc(C)c4c3)CC2)c1 ZINC000020183141 555689925 /nfs/dbraw/zinc/68/99/25/555689925.db2.gz BMHVVYSGBISEHV-UHFFFAOYSA-N 1 2 459.663 5.279 50 0 JKAALO Cc1noc(C)c1CSc1ccccc1C(=O)Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2 ZINC000014113581 555691602 /nfs/dbraw/zinc/69/16/02/555691602.db2.gz SNWRFFLQHYWZKL-UHFFFAOYSA-N 1 2 490.654 5.851 50 0 JKAALO Cc1noc(C)c1CSc1ccccc1C(=O)Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000014113581 555691605 /nfs/dbraw/zinc/69/16/05/555691605.db2.gz SNWRFFLQHYWZKL-UHFFFAOYSA-N 1 2 490.654 5.851 50 0 JKAALO Cc1[nH]c2ccc(NC(=O)CSc3nnc(-c4cc5ccccc5o4)n3Cc3ccccc3)cc2[nH+]1 ZINC000020193790 555694950 /nfs/dbraw/zinc/69/49/50/555694950.db2.gz UPGXIFMTUBQYRE-UHFFFAOYSA-N 1 2 494.580 5.655 50 0 JKAALO COc1ccc(OCCSc2nnc([C@@H](C)[NH+]3CCCCC3)n2-c2ccc(OC)cc2)cc1 ZINC000010398438 555705350 /nfs/dbraw/zinc/70/53/50/555705350.db2.gz LRLAPVRZZIKCBO-LJQANCHMSA-N 1 2 468.623 5.003 50 0 JKAALO Fc1ccc(-c2cc3ncnc(NC[C@H](c4ccc(F)cc4)[NH+]4CCOCC4)c3s2)cc1 ZINC000014141184 555706374 /nfs/dbraw/zinc/70/63/74/555706374.db2.gz IJQQIGVACHTYSK-OAQYLSRUSA-N 1 2 452.530 5.122 50 0 JKAALO Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2 ZINC000014184782 555726029 /nfs/dbraw/zinc/72/60/29/555726029.db2.gz KTQOECLLTAUYLJ-UHFFFAOYSA-N 1 2 488.661 5.215 50 0 JKAALO Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000014184782 555726032 /nfs/dbraw/zinc/72/60/32/555726032.db2.gz KTQOECLLTAUYLJ-UHFFFAOYSA-N 1 2 488.661 5.215 50 0 JKAALO Cc1csc(SCc2ccc(C(=O)N[C@@H](c3[nH+]ccn3C)c3ccc(F)cc3)cc2)n1 ZINC000010656322 555730870 /nfs/dbraw/zinc/73/08/70/555730870.db2.gz XWXGPXNJJFEECG-HXUWFJFHSA-N 1 2 452.580 5.136 50 0 JKAALO O=C(NC(=S)Nc1ccc(C[NH+]2CCOCC2)cc1)c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000020255594 555743774 /nfs/dbraw/zinc/74/37/74/555743774.db2.gz LEXQCJHECWUXPV-UHFFFAOYSA-N 1 2 490.412 5.212 50 0 JKAALO COc1ccccc1N(C(C)=O)c1nc(C[N@@H+]2CCC[C@H](c3nc4ccccc4s3)C2)cs1 ZINC000014244008 555745543 /nfs/dbraw/zinc/74/55/43/555745543.db2.gz XOFPUUKYBPQUNE-SFHVURJKSA-N 1 2 478.643 5.826 50 0 JKAALO COc1ccccc1N(C(C)=O)c1nc(C[N@H+]2CCC[C@H](c3nc4ccccc4s3)C2)cs1 ZINC000014244008 555745545 /nfs/dbraw/zinc/74/55/45/555745545.db2.gz XOFPUUKYBPQUNE-SFHVURJKSA-N 1 2 478.643 5.826 50 0 JKAALO C[N@@H+]1CCc2c(sc3nc(SCCc4ccccc4)n(-c4ccc(Cl)cc4)c(=O)c23)C1 ZINC000020292611 555762300 /nfs/dbraw/zinc/76/23/00/555762300.db2.gz NWEJGVWLRFHQSL-UHFFFAOYSA-N 1 2 468.047 5.423 50 0 JKAALO C[N@H+]1CCc2c(sc3nc(SCCc4ccccc4)n(-c4ccc(Cl)cc4)c(=O)c23)C1 ZINC000020292611 555762303 /nfs/dbraw/zinc/76/23/03/555762303.db2.gz NWEJGVWLRFHQSL-UHFFFAOYSA-N 1 2 468.047 5.423 50 0 JKAALO C[C@@H](c1nnc(SCC(=O)NCCCSc2ccccc2)n1-c1ccccc1)[NH+]1CCCCC1 ZINC000011217649 555767271 /nfs/dbraw/zinc/76/72/71/555767271.db2.gz GHDGMIQAXZYYLO-NRFANRHFSA-N 1 2 495.718 5.205 50 0 JKAALO C[N@@H+]1CCc2c(sc3nc(SCc4ccccc4Cl)n(-c4ccc(Cl)cc4)c(=O)c23)C1 ZINC000020328114 555774222 /nfs/dbraw/zinc/77/42/22/555774222.db2.gz PLGBSRRMFIBRBT-UHFFFAOYSA-N 1 2 488.465 6.034 50 0 JKAALO C[N@H+]1CCc2c(sc3nc(SCc4ccccc4Cl)n(-c4ccc(Cl)cc4)c(=O)c23)C1 ZINC000020328114 555774224 /nfs/dbraw/zinc/77/42/24/555774224.db2.gz PLGBSRRMFIBRBT-UHFFFAOYSA-N 1 2 488.465 6.034 50 0 JKAALO CCOc1ccc(-n2c(=O)c3c4c(sc3nc2SCc2ccc(Cl)cc2)C[N@@H+](C)CC4)cc1 ZINC000020331525 555776569 /nfs/dbraw/zinc/77/65/69/555776569.db2.gz YBISUYPBTDXBAB-UHFFFAOYSA-N 1 2 498.073 5.780 50 0 JKAALO CCOc1ccc(-n2c(=O)c3c4c(sc3nc2SCc2ccc(Cl)cc2)C[N@H+](C)CC4)cc1 ZINC000020331525 555776570 /nfs/dbraw/zinc/77/65/70/555776570.db2.gz YBISUYPBTDXBAB-UHFFFAOYSA-N 1 2 498.073 5.780 50 0 JKAALO CCOc1ccc(-n2c(=O)c3c4c(sc3nc2SCc2ccc(F)cc2)C[N@@H+](C)CC4)cc1 ZINC000020332217 555777184 /nfs/dbraw/zinc/77/71/84/555777184.db2.gz SACJCERWXLUZPZ-UHFFFAOYSA-N 1 2 481.618 5.265 50 0 JKAALO CCOc1ccc(-n2c(=O)c3c4c(sc3nc2SCc2ccc(F)cc2)C[N@H+](C)CC4)cc1 ZINC000020332217 555777186 /nfs/dbraw/zinc/77/71/86/555777186.db2.gz SACJCERWXLUZPZ-UHFFFAOYSA-N 1 2 481.618 5.265 50 0 JKAALO C[C@@H](c1nnc(SCc2nc(-c3cccc(Cl)c3)no2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000011416211 555778929 /nfs/dbraw/zinc/77/89/29/555778929.db2.gz WSQXLJLHTZINLC-INIZCTEOSA-N 1 2 499.015 5.949 50 0 JKAALO C[C@H](c1nnc(SCc2nnc(-c3ccccc3Cl)o2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000011416086 555778993 /nfs/dbraw/zinc/77/89/93/555778993.db2.gz JHRPPRGUOLNCEN-MRXNPFEDSA-N 1 2 499.015 5.949 50 0 JKAALO CC(=O)[C@@H]1[C@H](C)C[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CC[NH+]5CCOCC5)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000020411036 555788154 /nfs/dbraw/zinc/78/81/54/555788154.db2.gz AGJMWDANXUULDD-UMKUADMDSA-N 1 2 471.682 5.035 50 0 biogenic JKAALO O=[P@@](c1ccccc1)([C@H](c1ccc(Br)cc1)[NH+]1CCCCC1)N1CCCCC1 ZINC000020530046 555796067 /nfs/dbraw/zinc/79/60/67/555796067.db2.gz JTEKCZDZHMSEAY-LXFBAYGMSA-N 1 2 461.384 6.023 50 0 JKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3[C@H]3OC(=O)c4ccccc43)c2cc1OC ZINC000011690338 555799907 /nfs/dbraw/zinc/79/99/07/555799907.db2.gz SCPZQUPPLZWMOY-MHZLTWQESA-N 1 2 471.509 5.120 50 0 biogenic JKAALO COc1ccc(Cl)cc1-n1c(SCc2cn3ccccc3[nH+]2)nnc1-c1cc2occc2n1C ZINC000020532126 555799916 /nfs/dbraw/zinc/79/99/16/555799916.db2.gz OIVAJSXTFHUURC-UHFFFAOYSA-N 1 2 490.976 5.621 50 0 JKAALO O=C(C[NH+]1CCC(Cc2ccccc2)CC1)Nc1oc2ccc(Cl)cc2c(=O)c1-c1ccccc1 ZINC000011691991 555800987 /nfs/dbraw/zinc/80/09/87/555800987.db2.gz VBEFLKVYXNLKHT-UHFFFAOYSA-N 1 2 486.999 6.007 50 0 JKAALO Cc1cc(Nc2cccc(C(F)(F)F)c2)[nH+]c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc12 ZINC000020532810 555803514 /nfs/dbraw/zinc/80/35/14/555803514.db2.gz UGEIZPGKOVXXHV-UHFFFAOYSA-N 1 2 477.530 7.855 50 0 JKAALO COc1ccc(Nc2cc(C)c3cc(NC(=O)c4cc(Br)ccc4Cl)ccc3[nH+]2)cc1 ZINC000020532799 555803532 /nfs/dbraw/zinc/80/35/32/555803532.db2.gz PJAAOVYMOYCCOT-UHFFFAOYSA-N 1 2 496.792 6.964 50 0 JKAALO Cc1cc(Nc2cccc(C(F)(F)F)c2)[nH+]c2ccc(NC(=O)c3cccnc3Cl)cc12 ZINC000020532804 555803582 /nfs/dbraw/zinc/80/35/82/555803582.db2.gz AQWQPGZICKUFEL-UHFFFAOYSA-N 1 2 456.855 6.606 50 0 JKAALO COc1ccc(CCC(=O)Nc2ccc3[nH+]c(Nc4cccc(C(F)(F)F)c4)cc(C)c3c2)cc1 ZINC000020532837 555803852 /nfs/dbraw/zinc/80/38/52/555803852.db2.gz PIBSTWGNGVHOQG-UHFFFAOYSA-N 1 2 479.502 6.886 50 0 JKAALO Cc1cc(Nc2cccc(C(F)(F)F)c2)[nH+]c2ccc(NC(=O)[C@H]3COc4ccccc4O3)cc12 ZINC000020532852 555803936 /nfs/dbraw/zinc/80/39/36/555803936.db2.gz JLABHJCNARZXMY-HSZRJFAPSA-N 1 2 479.458 6.084 50 0 JKAALO C[C@@H](NC(=O)COc1ccc(-c2csc3ccccc23)cc1C[NH+]1CCOCC1)c1nccs1 ZINC000020600958 555841697 /nfs/dbraw/zinc/84/16/97/555841697.db2.gz UQDMQJMWBDDQAU-GOSISDBHSA-N 1 2 493.654 5.113 50 0 JKAALO CCCCN1C(=O)CC[C@H](C(=O)Nc2nc(C[NH+]3CCC(C)CC3)cs2)[C@H]1c1ccccc1OC ZINC000021135741 555850229 /nfs/dbraw/zinc/85/02/29/555850229.db2.gz FVKIRZYCGQRVLO-WIOPSUGQSA-N 1 2 498.693 5.102 50 0 JKAALO COc1ccccc1/C=C/C[N@H+](C)Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1 ZINC000011912638 555861716 /nfs/dbraw/zinc/86/17/16/555861716.db2.gz GXIVHHZZFUVBDY-SOFGYWHQSA-N 1 2 492.048 5.762 50 0 JKAALO COc1ccccc1/C=C/C[N@@H+](C)Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1 ZINC000011912638 555861719 /nfs/dbraw/zinc/86/17/19/555861719.db2.gz GXIVHHZZFUVBDY-SOFGYWHQSA-N 1 2 492.048 5.762 50 0 JKAALO COc1ccc(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2cccc(Cl)c2)c(OC)c1C ZINC000022023304 555862963 /nfs/dbraw/zinc/86/29/63/555862963.db2.gz KTJHCBQIWBTQIG-AREMUKBSSA-N 1 2 467.993 5.831 50 0 JKAALO COc1ccc(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2cccc(Cl)c2)c(OC)c1C ZINC000022023304 555862968 /nfs/dbraw/zinc/86/29/68/555862968.db2.gz KTJHCBQIWBTQIG-AREMUKBSSA-N 1 2 467.993 5.831 50 0 JKAALO O=C1C([C@H](c2cccc(F)c2)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)Sc2ncnn21 ZINC000022031244 555864585 /nfs/dbraw/zinc/86/45/85/555864585.db2.gz MZGKKGMQMHGFJE-VWLOTQADSA-N 1 2 499.615 5.132 50 0 JKAALO CCOc1ccc(C[N@H+](C)Cc2nnc(SCc3ccccc3C)n2C[C@H]2CCCO2)cc1 ZINC000015072886 555871592 /nfs/dbraw/zinc/87/15/92/555871592.db2.gz SLUQRTLDTUKPCE-XMMPIXPASA-N 1 2 466.651 5.089 50 0 JKAALO CCOc1ccc(C[N@@H+](C)Cc2nnc(SCc3ccccc3C)n2C[C@H]2CCCO2)cc1 ZINC000015072886 555871596 /nfs/dbraw/zinc/87/15/96/555871596.db2.gz SLUQRTLDTUKPCE-XMMPIXPASA-N 1 2 466.651 5.089 50 0 JKAALO C[C@@H](c1nnc(-c2cccs2)o1)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022090823 555873342 /nfs/dbraw/zinc/87/33/42/555873342.db2.gz MVJFQGJMGVIBDS-KRWDZBQOSA-N 1 2 466.557 5.545 50 0 JKAALO CC(C)n1ncc2c1nc(-c1cccs1)cc2C(=O)N[C@H](c1[nH+]ccn1C)c1ccc(Cl)cc1 ZINC000022134607 555880471 /nfs/dbraw/zinc/88/04/71/555880471.db2.gz RWTKMNUEXTZMNR-QFIPXVFZSA-N 1 2 491.020 5.647 50 0 JKAALO Cc1nc(C[N@@H+](C)Cc2ccc(OCCN(C)C(=O)c3ccc(C(F)(F)F)cc3)cc2)cs1 ZINC000011998624 555881497 /nfs/dbraw/zinc/88/14/97/555881497.db2.gz OLRHLTKWHZGLRS-UHFFFAOYSA-N 1 2 477.552 5.253 50 0 JKAALO Cc1nc(C[N@H+](C)Cc2ccc(OCCN(C)C(=O)c3ccc(C(F)(F)F)cc3)cc2)cs1 ZINC000011998624 555881501 /nfs/dbraw/zinc/88/15/01/555881501.db2.gz OLRHLTKWHZGLRS-UHFFFAOYSA-N 1 2 477.552 5.253 50 0 JKAALO CC(C)c1cccc(NC(=O)CSc2nnc(C[NH+]3CCCCC3)n2-c2ccc(F)cc2)c1 ZINC000012136640 555913745 /nfs/dbraw/zinc/91/37/45/555913745.db2.gz HIGOMAKKEMKPMR-UHFFFAOYSA-N 1 2 467.614 5.247 50 0 JKAALO c1sc(-c2ccccc2)nc1CSc1nnc(C[NH+]2CCCCC2)n1Cc1ccccc1 ZINC000012135988 555913767 /nfs/dbraw/zinc/91/37/67/555913767.db2.gz KFCKGKBDMPRQMP-UHFFFAOYSA-N 1 2 461.660 5.728 50 0 JKAALO O=C(CSc1[nH+]cnc2c1cnn2-c1cccc(Cl)c1)Nc1ccccc1C(F)(F)F ZINC000012140410 555917777 /nfs/dbraw/zinc/91/77/77/555917777.db2.gz JMOOPOYAJPSWBR-UHFFFAOYSA-N 1 2 463.872 5.219 50 0 JKAALO COc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nnc2[C@@H](C)[NH+]2CCCCC2)cc1 ZINC000022333757 555922623 /nfs/dbraw/zinc/92/26/23/555922623.db2.gz XHGWKVCWEBJCQP-HXUWFJFHSA-N 1 2 479.650 5.170 50 0 JKAALO Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc(Cl)c(Cl)c1)N(CCCn1cc[nH+]c1)C3=O ZINC000015671134 555927749 /nfs/dbraw/zinc/92/77/49/555927749.db2.gz YINVPFGCXHZTCL-JOCHJYFZSA-N 1 2 482.367 5.549 50 0 JKAALO Cc1ccc(Nc2cc(Nc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)[nH+]c(C)n2)cc1 ZINC000015671358 555928703 /nfs/dbraw/zinc/92/87/03/555928703.db2.gz CPARNQYPGGGBLL-UHFFFAOYSA-N 1 2 459.575 5.690 50 0 JKAALO Cc1ccc(Nc2cc(Nc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)nc(C)[nH+]2)cc1 ZINC000015671358 555928707 /nfs/dbraw/zinc/92/87/07/555928707.db2.gz CPARNQYPGGGBLL-UHFFFAOYSA-N 1 2 459.575 5.690 50 0 JKAALO CCN1c2cc(NC(=O)Nc3ccc(C[NH+]4CCOCC4)cc3)ccc2Sc2ccccc2C1=O ZINC000015671925 555928999 /nfs/dbraw/zinc/92/89/99/555928999.db2.gz HHBGSCNJYSIYBY-UHFFFAOYSA-N 1 2 488.613 5.294 50 0 JKAALO CCC[C@H](C)C(=O)N1CC[NH+](C[C@H](OCc2cccc(OC)c2)c2ccc(Cl)cc2)CC1 ZINC000022647197 555940314 /nfs/dbraw/zinc/94/03/14/555940314.db2.gz MYSOUNUCOOZAHY-CPJSRVTESA-N 1 2 459.030 5.187 50 0 JKAALO CCCCC(=O)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000022647846 555940434 /nfs/dbraw/zinc/94/04/34/555940434.db2.gz VYKHGECUBLPQIQ-HSZRJFAPSA-N 1 2 450.957 5.211 50 0 JKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)CCC(C)C)CC2)c2ccc(Cl)cc2)c1 ZINC000022645775 555940441 /nfs/dbraw/zinc/94/04/41/555940441.db2.gz QHIQRCOTJPJOQL-VWLOTQADSA-N 1 2 459.030 5.187 50 0 JKAALO CCC[C@@H](C)C(=O)N1CC[NH+](C[C@@H](OCc2cccc(Cl)c2)c2cccc(OC)c2)CC1 ZINC000022648675 555940450 /nfs/dbraw/zinc/94/04/50/555940450.db2.gz REGVDJMXRRZPHT-CJFMBICVSA-N 1 2 459.030 5.187 50 0 JKAALO CC(C)CCC(=O)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000022666215 555941902 /nfs/dbraw/zinc/94/19/02/555941902.db2.gz ITUXXAFHGTUYQM-XMMPIXPASA-N 1 2 497.001 6.197 50 0 JKAALO C[C@@H](Sc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1 ZINC000022835872 555956302 /nfs/dbraw/zinc/95/63/02/555956302.db2.gz JDYWOWWLTASPOG-HXUWFJFHSA-N 1 2 471.630 5.195 50 0 JKAALO Oc1c([C@@H](c2ccc(F)cc2)[NH+]2CCC(Cc3ccccc3)CC2)sc2nc(-c3ccco3)nn12 ZINC000022852222 555959179 /nfs/dbraw/zinc/95/91/79/555959179.db2.gz JJOYHGRARTUNFD-HSZRJFAPSA-N 1 2 488.588 5.940 50 0 JKAALO O=C1C([C@@H](c2ccc(F)cc2)[NH+]2CCC(Cc3ccccc3)CC2)Sc2nc(-c3ccco3)nn21 ZINC000022852222 555959182 /nfs/dbraw/zinc/95/91/82/555959182.db2.gz JJOYHGRARTUNFD-HSZRJFAPSA-N 1 2 488.588 5.940 50 0 JKAALO C[C@H](Sc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1)C(=O)Nc1ccc(C(C)(C)C)cc1 ZINC000022859963 555962524 /nfs/dbraw/zinc/96/25/24/555962524.db2.gz SHRUGGONFDECCM-FQEVSTJZSA-N 1 2 477.678 5.339 50 0 JKAALO C[NH+](C)[C@@H](c1nnnn1[C@@H](/C=C\c1ccc(Cl)cc1Cl)C(C)(C)C)c1ccc(Cl)cc1 ZINC000012381205 555969731 /nfs/dbraw/zinc/96/97/31/555969731.db2.gz OUWABLOVFHNQBS-XGBKKKHNSA-N 1 2 478.855 6.585 50 0 JKAALO C[NH+](C)[C@@H](c1nnnn1[C@H](/C=C\c1ccc(Cl)cc1Cl)C(C)(C)C)c1ccc(Cl)cc1 ZINC000012381204 555969748 /nfs/dbraw/zinc/96/97/48/555969748.db2.gz OUWABLOVFHNQBS-JOXUCGNOSA-N 1 2 478.855 6.585 50 0 JKAALO Cc1ccc(S(=O)(=O)N(Cc2cc(C[NH+]3CCOCC3)cs2)c2ccc(Cl)cc2)c(C)c1 ZINC000015730231 555972258 /nfs/dbraw/zinc/97/22/58/555972258.db2.gz AJGFNVHKVUCUGR-UHFFFAOYSA-N 1 2 491.078 5.246 50 0 JKAALO Cc1ccc(C(C)C)c(OC[C@@H](O)C[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000022922996 555976298 /nfs/dbraw/zinc/97/62/98/555976298.db2.gz ZVUGPMKBUOXJRP-MHZLTWQESA-N 1 2 458.646 5.265 50 0 JKAALO COc1ccccc1[C@H](c1oc2ccccc2c1NC(=O)c1ccccc1)[NH+]1CCN(C)CC1 ZINC000022938265 555991483 /nfs/dbraw/zinc/99/14/83/555991483.db2.gz HXNAPFOXMSPUQR-AREMUKBSSA-N 1 2 455.558 5.031 50 0 JKAALO c1ccc(C(c2ccccc2)N2CC[NH+](CCOCCOc3cccc4ccccc43)CC2)cc1 ZINC000022938743 555992204 /nfs/dbraw/zinc/99/22/04/555992204.db2.gz YMPSJEHRAVARKT-UHFFFAOYSA-N 1 2 466.625 5.642 50 0 JKAALO Cc1oc(-c2ccc(C(=O)N3CCc4ccccc43)cc2)nc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000015774367 555992819 /nfs/dbraw/zinc/99/28/19/555992819.db2.gz GHWLCTTXTCPEKA-UHFFFAOYSA-N 1 2 478.596 5.175 50 0 JKAALO CCn1c2ccccc2c2cc([P@@](=[NH+]c3cccc4ccccc43)(N3CCCC3)C(C)(C)C)ccc21 ZINC000012524698 555993753 /nfs/dbraw/zinc/99/37/53/555993753.db2.gz UCACOGGHZFVBFP-PSXMRANNSA-N 1 2 493.635 8.935 50 0 JKAALO CCn1c2ccccc2c2cc([P@@](=[NH+]c3ccc(F)cc3)(N3CCCCC3)C(C)(C)C)ccc21 ZINC000012524738 555994070 /nfs/dbraw/zinc/99/40/70/555994070.db2.gz CBSNHRLJSQFSIO-UUWRZZSWSA-N 1 2 475.592 8.311 50 0 JKAALO CCOc1ccc2nc(N(CCC[NH+]3CCOCC3)C(=O)CCCSc3ccccc3)sc2c1 ZINC000023006591 555999482 /nfs/dbraw/zinc/99/94/82/555999482.db2.gz KVIUYTMVJSYHFR-UHFFFAOYSA-N 1 2 499.702 5.323 50 0 JKAALO Cc1oc(-c2ccc(C(=O)NCc3cccc(F)c3)cc2)nc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000015785932 556005605 /nfs/dbraw/zinc/00/56/05/556005605.db2.gz SKSGYPVWUWMJCJ-UHFFFAOYSA-N 1 2 484.575 5.041 50 0 JKAALO O=C(C[NH+]1CCN(c2ccccc2O)CC1)N1N=C(c2ccc3ccccc3c2)C[C@@H]1c1ccccc1 ZINC000012546715 556022952 /nfs/dbraw/zinc/02/29/52/556022952.db2.gz SPLKWUCTFQQGLI-GDLZYMKVSA-N 1 2 490.607 5.045 50 0 JKAALO COC(=O)c1c(NC(=O)c2ccc3ccccc3c2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153736 556024457 /nfs/dbraw/zinc/02/44/57/556024457.db2.gz FOWVEHQQEKRPOA-UHFFFAOYSA-N 1 2 456.567 5.499 50 0 JKAALO COC(=O)c1c(NC(=O)c2ccc3ccccc3c2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153736 556024459 /nfs/dbraw/zinc/02/44/59/556024459.db2.gz FOWVEHQQEKRPOA-UHFFFAOYSA-N 1 2 456.567 5.499 50 0 JKAALO NC(=O)c1c(NC(=O)c2ccc(-c3ccccc3)cc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153784 556024498 /nfs/dbraw/zinc/02/44/98/556024498.db2.gz VLXWCDTYJCHIDB-UHFFFAOYSA-N 1 2 467.594 5.325 50 0 JKAALO NC(=O)c1c(NC(=O)c2ccc(-c3ccccc3)cc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153784 556024502 /nfs/dbraw/zinc/02/45/02/556024502.db2.gz VLXWCDTYJCHIDB-UHFFFAOYSA-N 1 2 467.594 5.325 50 0 JKAALO NC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153830 556024779 /nfs/dbraw/zinc/02/47/79/556024779.db2.gz HYTXWRGHYAOSNJ-UHFFFAOYSA-N 1 2 482.030 5.526 50 0 JKAALO NC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153830 556024782 /nfs/dbraw/zinc/02/47/82/556024782.db2.gz HYTXWRGHYAOSNJ-UHFFFAOYSA-N 1 2 482.030 5.526 50 0 JKAALO NC(=O)c1c(NC(=O)c2cc(Cl)sc2Cl)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153816 556024981 /nfs/dbraw/zinc/02/49/81/556024981.db2.gz PUOIVQZNWGRNFU-UHFFFAOYSA-N 1 2 466.415 5.026 50 0 JKAALO NC(=O)c1c(NC(=O)c2cc(Cl)sc2Cl)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153816 556024983 /nfs/dbraw/zinc/02/49/83/556024983.db2.gz PUOIVQZNWGRNFU-UHFFFAOYSA-N 1 2 466.415 5.026 50 0 JKAALO Cc1nc2n(n1)C(=O)C([C@@H](c1ccc(C(C)C)cc1)[NH+]1CCC(Cc3ccccc3)CC1)S2 ZINC000023157177 556025507 /nfs/dbraw/zinc/02/55/07/556025507.db2.gz WPHNPBMPDCVDFX-XMMPIXPASA-N 1 2 460.647 5.972 50 0 JKAALO Cc1nc2n(n1)C(=O)C([C@H](c1ccc(C(C)C)cc1)[NH+]1CCC(Cc3ccccc3)CC1)S2 ZINC000023157180 556025550 /nfs/dbraw/zinc/02/55/50/556025550.db2.gz WPHNPBMPDCVDFX-DEOSSOPVSA-N 1 2 460.647 5.972 50 0 JKAALO Cc1nc2n(n1)C(=O)C([C@@H](c1ccc(C(C)C)cc1)[NH+]1CCN(c3cccc(Cl)c3)CC1)S2 ZINC000023157215 556025555 /nfs/dbraw/zinc/02/55/55/556025555.db2.gz DTCPAPUQYPGWND-JOCHJYFZSA-N 1 2 482.053 5.493 50 0 JKAALO COc1ccc([C@@H](c2oc3ccccc3c2NC(=O)c2ccc(C)cc2)[NH+]2CCOCC2)cc1 ZINC000015859572 556030385 /nfs/dbraw/zinc/03/03/85/556030385.db2.gz QABNFPNPLWVQML-SANMLTNESA-N 1 2 456.542 5.424 50 0 JKAALO CC(C)c1ccc([C@@H](c2oc3ccccc3c2NC(=O)c2ccccc2)[NH+]2CCOCC2)cc1 ZINC000015859544 556030393 /nfs/dbraw/zinc/03/03/93/556030393.db2.gz JXHUNFQOEADGBN-MHZLTWQESA-N 1 2 454.570 6.230 50 0 JKAALO CC(C)c1ccc([C@H](c2oc3ccccc3c2NC(=O)c2ccccc2)[NH+]2CCOCC2)cc1 ZINC000015859543 556030464 /nfs/dbraw/zinc/03/04/64/556030464.db2.gz JXHUNFQOEADGBN-HHHXNRCGSA-N 1 2 454.570 6.230 50 0 JKAALO CC(=O)N(c1nc(CSc2nnc([C@H](C)[NH+](C)C)n2-c2ccc(F)cc2)cs1)c1ccccc1 ZINC000012550531 556031792 /nfs/dbraw/zinc/03/17/92/556031792.db2.gz PVHDVFPWMKQFLT-INIZCTEOSA-N 1 2 496.637 5.462 50 0 JKAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1ccc(COc2ccc3ccccc3c2)o1)c1ccc(Cl)cc1 ZINC000012551159 556032723 /nfs/dbraw/zinc/03/27/23/556032723.db2.gz VLRVXHKROIXMBD-VWLOTQADSA-N 1 2 471.944 5.918 50 0 JKAALO COc1ccc(-c2cc(C(=O)Nc3ccc(CCc4[nH]c5ccccc5[nH+]4)cc3)c3ccccc3n2)cc1 ZINC000015861915 556034135 /nfs/dbraw/zinc/03/41/35/556034135.db2.gz GJQKHQLZIQXBOQ-UHFFFAOYSA-N 1 2 498.586 6.824 50 0 JKAALO COc1ccc2c(c1)CCc1c(C(=O)Nc3ccc(CCc4[nH]c5ccc(C)cc5[nH+]4)cc3)n[nH]c1-2 ZINC000015861918 556034144 /nfs/dbraw/zinc/03/41/44/556034144.db2.gz MISMSHYWAGYSBL-UHFFFAOYSA-N 1 2 477.568 5.406 50 0 JKAALO COc1ccc(C[N@H+](Cn2nc(-c3ccncc3)n(-c3ccc(OC)cc3)c2=S)C2CC2)cc1 ZINC000012553600 556037341 /nfs/dbraw/zinc/03/73/41/556037341.db2.gz GQRSWOYPHGLSGS-UHFFFAOYSA-N 1 2 473.602 5.105 50 0 JKAALO COc1ccc(C[N@@H+](Cn2nc(-c3ccncc3)n(-c3ccc(OC)cc3)c2=S)C2CC2)cc1 ZINC000012553600 556037343 /nfs/dbraw/zinc/03/73/43/556037343.db2.gz GQRSWOYPHGLSGS-UHFFFAOYSA-N 1 2 473.602 5.105 50 0 JKAALO CCOc1cc(C(=O)Nc2cccc(CCc3[nH]c4ccc(C)cc4[nH+]3)c2)cc(OCC)c1OCC ZINC000015863600 556038166 /nfs/dbraw/zinc/03/81/66/556038166.db2.gz YWKISZFTSSEQNB-UHFFFAOYSA-N 1 2 487.600 6.105 50 0 JKAALO CCOc1cc(C(=O)Nc2cccc(CCc3[nH]c4cc(C)ccc4[nH+]3)c2)cc(OCC)c1OCC ZINC000015863600 556038169 /nfs/dbraw/zinc/03/81/69/556038169.db2.gz YWKISZFTSSEQNB-UHFFFAOYSA-N 1 2 487.600 6.105 50 0 JKAALO O=C(Nc1ccc2[nH]c(CCc3ccccc3)[nH+]c2c1)c1cc(-c2ccc(F)cc2)nc2ccccc21 ZINC000015863883 556038680 /nfs/dbraw/zinc/03/86/80/556038680.db2.gz FQWPOZIUEXKHCW-UHFFFAOYSA-N 1 2 486.550 6.955 50 0 JKAALO FC(F)(F)c1cccc(N2CC[NH+]([C@@H](c3nnc(-c4ccc(Cl)cc4)o3)c3ccccc3)CC2)c1 ZINC000015864526 556039940 /nfs/dbraw/zinc/03/99/40/556039940.db2.gz JTNDIGINGHCEAC-HSZRJFAPSA-N 1 2 498.936 6.320 50 0 JKAALO Cc1cccc(N2CC[NH+]([C@H](c3nnc(-c4ccc(Cl)cc4)o3)c3ccccc3)CC2)c1C ZINC000015864521 556039979 /nfs/dbraw/zinc/03/99/79/556039979.db2.gz JEKPGQGMSHJDHH-VWLOTQADSA-N 1 2 458.993 5.918 50 0 JKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)Cc3ccccc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023323782 556041021 /nfs/dbraw/zinc/04/10/21/556041021.db2.gz MOKPEQAGBVYCGH-MHZLTWQESA-N 1 2 463.021 5.293 50 0 JKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)Cc3ccccc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023323786 556041106 /nfs/dbraw/zinc/04/11/06/556041106.db2.gz MOKPEQAGBVYCGH-HHHXNRCGSA-N 1 2 463.021 5.293 50 0 JKAALO O=C(NCc1ccc(Cl)cc1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023329050 556042014 /nfs/dbraw/zinc/04/20/14/556042014.db2.gz FQJMKLXQAPZLFR-XMMPIXPASA-N 1 2 454.401 5.610 50 0 JKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)COCc3ccccc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023330146 556042284 /nfs/dbraw/zinc/04/22/84/556042284.db2.gz GDCLZAOFFRDXFT-NDEPHWFRSA-N 1 2 493.047 5.267 50 0 JKAALO COc1ccc(CCNC(=O)N2CC[NH+]([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000023330242 556042310 /nfs/dbraw/zinc/04/23/10/556042310.db2.gz NJTQSHGENXTBEY-SANMLTNESA-N 1 2 464.009 5.008 50 0 JKAALO Cc1ccccc1NC(=O)N1CC[NH+](CCO[C@@H](c2ccccc2)c2ccc(F)c(F)c2)CC1 ZINC000023329933 556042356 /nfs/dbraw/zinc/04/23/56/556042356.db2.gz VCSLCGHUGDDROG-SANMLTNESA-N 1 2 465.544 5.229 50 0 JKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)Cc3ccc(F)cc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023332396 556042983 /nfs/dbraw/zinc/04/29/83/556042983.db2.gz IVBQCRWLHZIEOH-HHHXNRCGSA-N 1 2 481.011 5.432 50 0 JKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3ccccc3)CC2)OCc2cccc(Cl)c2)c1 ZINC000023331972 556042995 /nfs/dbraw/zinc/04/29/95/556042995.db2.gz FKKDJXGRMHHDNY-AREMUKBSSA-N 1 2 464.993 5.065 50 0 JKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)Nc3ccccc3C)CC2)c2ccc(Cl)cc2)c1 ZINC000023332398 556043041 /nfs/dbraw/zinc/04/30/41/556043041.db2.gz WHPDJGGHVFPMKM-MHZLTWQESA-N 1 2 478.036 6.064 50 0 JKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3cccs3)CC2)c2ccc(Cl)cc2)c1 ZINC000023331980 556043068 /nfs/dbraw/zinc/04/30/68/556043068.db2.gz FPOPSWYGUCFMEX-QHCPKHFHSA-N 1 2 455.023 5.426 50 0 JKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)Cc3cccs3)CC2)c2ccc(Cl)cc2)c1 ZINC000023332760 556043245 /nfs/dbraw/zinc/04/32/45/556043245.db2.gz JFCCRAUGOFFVFI-VWLOTQADSA-N 1 2 469.050 5.355 50 0 JKAALO CCc1ccc(C(=O)N2CC[NH+](C[C@@H](OCc3ccc(C)cc3)c3cccc(OC)c3)CC2)cc1 ZINC000023334120 556043634 /nfs/dbraw/zinc/04/36/34/556043634.db2.gz UHZJTRSQHUEOST-GDLZYMKVSA-N 1 2 472.629 5.282 50 0 JKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)CCc3ccccc3)CC2)OCc2cccc(Cl)c2)c1 ZINC000023334073 556043661 /nfs/dbraw/zinc/04/36/61/556043661.db2.gz OQDFUTBGCRYTFW-NDEPHWFRSA-N 1 2 493.047 5.384 50 0 JKAALO COc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3cccc(C)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000023335148 556044660 /nfs/dbraw/zinc/04/46/60/556044660.db2.gz QLYFNHAUOSRUEF-HHHXNRCGSA-N 1 2 479.020 5.373 50 0 JKAALO Cc1cc(C(=O)N2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)n(C(C)(C)C)n1 ZINC000023335460 556044926 /nfs/dbraw/zinc/04/49/26/556044926.db2.gz KNXGCVHMOQKGHG-XMMPIXPASA-N 1 2 451.014 5.147 50 0 JKAALO COc1ccc(NC(=O)N2CC[NH+](C[C@@H](OCc3cccc(C)c3)c3ccc(Cl)cc3)CC2)cc1 ZINC000023335418 556044942 /nfs/dbraw/zinc/04/49/42/556044942.db2.gz MASSALVWADJEGT-HHHXNRCGSA-N 1 2 494.035 5.765 50 0 JKAALO COc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3ccc(F)cc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023335674 556045202 /nfs/dbraw/zinc/04/52/02/556045202.db2.gz DONIESFUYSYDDC-AREMUKBSSA-N 1 2 482.983 5.204 50 0 JKAALO CC[C@@H](C(=O)N1CC[NH+](C[C@H](OCc2ccc(C)cc2)c2cccc(OC)c2)CC1)c1ccccc1 ZINC000023335667 556045204 /nfs/dbraw/zinc/04/52/04/556045204.db2.gz GRGNRUVKMCEBMC-IHLOFXLRSA-N 1 2 486.656 5.600 50 0 JKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3ccc(F)cc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023335673 556045222 /nfs/dbraw/zinc/04/52/22/556045222.db2.gz DONIESFUYSYDDC-SANMLTNESA-N 1 2 482.983 5.204 50 0 JKAALO COc1cccc(NC(=O)N2CC[NH+](C[C@@H](OCc3cccc(C)c3)c3ccc(Cl)cc3)CC2)c1 ZINC000023335683 556045245 /nfs/dbraw/zinc/04/52/45/556045245.db2.gz URBBOTXAHXXUEY-HHHXNRCGSA-N 1 2 494.035 5.765 50 0 JKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3cc(F)ccc3C)CC2)OCc2ccc(C)cc2)c1 ZINC000023336002 556045508 /nfs/dbraw/zinc/04/55/08/556045508.db2.gz OLEAORQXMNAEBE-MUUNZHRXSA-N 1 2 476.592 5.167 50 0 JKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3cccc(F)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000023335897 556045544 /nfs/dbraw/zinc/04/55/44/556045544.db2.gz ZSRKYMJBCLGETO-SANMLTNESA-N 1 2 482.983 5.204 50 0 JKAALO COc1ccccc1NC(=O)N1CC[NH+](C[C@H](OCc2cccc(C)c2)c2ccc(Cl)cc2)CC1 ZINC000023336058 556045738 /nfs/dbraw/zinc/04/57/38/556045738.db2.gz GTVDRWZDVKJDQV-MHZLTWQESA-N 1 2 494.035 5.765 50 0 JKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3ccc(F)cc3)CC2)OCc2cccc(Cl)c2)c1 ZINC000023336086 556045785 /nfs/dbraw/zinc/04/57/85/556045785.db2.gz DFYGWQUDQZYJLN-AREMUKBSSA-N 1 2 482.983 5.204 50 0 JKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3cccc(F)c3)CC2)OCc2cccc(Cl)c2)c1 ZINC000023336300 556046180 /nfs/dbraw/zinc/04/61/80/556046180.db2.gz PISJMTHKKBTWGD-AREMUKBSSA-N 1 2 482.983 5.204 50 0 JKAALO COc1ccc(N2C(=O)CC[C@H](C(=O)Nc3ccc(-n4cc[nH+]c4)cc3)[C@H]2c2ccccc2OC)cc1 ZINC000012558962 556048982 /nfs/dbraw/zinc/04/89/82/556048982.db2.gz QYIJVGJMSCKFPB-LBNVMWSVSA-N 1 2 496.567 5.013 50 0 JKAALO CCn1c2ccccc2[nH+]c1CCc1cccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1 ZINC000015870447 556050020 /nfs/dbraw/zinc/05/00/20/556050020.db2.gz KXCHWEMRYSWYHT-UHFFFAOYSA-N 1 2 473.520 5.661 50 0 JKAALO COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(CCc2[nH]c3ccc(C)cc3[nH+]2)cc1 ZINC000015870701 556050441 /nfs/dbraw/zinc/05/04/41/556050441.db2.gz YDEXHAMLDZNLCT-UHFFFAOYSA-N 1 2 455.967 5.119 50 0 JKAALO CCCn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2cc(C)c(C)cc2C)cc1 ZINC000015870779 556051020 /nfs/dbraw/zinc/05/10/20/556051020.db2.gz QOAHYZKGOUPRCS-UHFFFAOYSA-N 1 2 461.631 5.958 50 0 JKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)Nc3cc(F)ccc3F)CC2)c2ccc(Cl)cc2)c1 ZINC000023425705 556053475 /nfs/dbraw/zinc/05/34/75/556053475.db2.gz OQCPEDPBKWIUJS-SANMLTNESA-N 1 2 499.989 6.034 50 0 JKAALO CCc1ccc(C(=O)N2CC[NH+](C[C@@H](OCc3cccc(Cl)c3)c3cccc(OC)c3)CC2)cc1 ZINC000023425944 556053485 /nfs/dbraw/zinc/05/34/85/556053485.db2.gz MMOFGKJYVBENMM-MUUNZHRXSA-N 1 2 493.047 5.627 50 0 JKAALO CCc1ccc(C(=O)N2CC[NH+](C[C@H](OCc3cccc(Cl)c3)c3cccc(OC)c3)CC2)cc1 ZINC000023425948 556053611 /nfs/dbraw/zinc/05/36/11/556053611.db2.gz MMOFGKJYVBENMM-NDEPHWFRSA-N 1 2 493.047 5.627 50 0 JKAALO O=C(c1cccc(C(F)(F)F)c1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023425778 556053650 /nfs/dbraw/zinc/05/36/50/556053650.db2.gz WPZIOTJEHKJXDS-QHCPKHFHSA-N 1 2 458.911 5.906 50 0 JKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023426768 556053932 /nfs/dbraw/zinc/05/39/32/556053932.db2.gz ZRMAISDQGHZRBN-SANMLTNESA-N 1 2 499.438 5.718 50 0 JKAALO O=C(Nc1ccc(F)c(F)c1F)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000023427824 556054385 /nfs/dbraw/zinc/05/43/85/556054385.db2.gz RMXBOBQZIKJNPR-UHFFFAOYSA-N 1 2 461.434 5.321 50 0 JKAALO Cc1cccc(NC(=O)N2CC[NH+](C[C@@H](OCc3c(F)cccc3F)c3ccc(Cl)cc3)CC2)c1 ZINC000023428122 556054672 /nfs/dbraw/zinc/05/46/72/556054672.db2.gz QJMJFJODDCOXFX-AREMUKBSSA-N 1 2 499.989 6.034 50 0 JKAALO O=C(c1cccs1)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023428445 556054722 /nfs/dbraw/zinc/05/47/22/556054722.db2.gz QMZVIKKVVQGIMK-JOCHJYFZSA-N 1 2 476.976 5.396 50 0 JKAALO COc1ccc(C(=O)N2CC[NH+](C[C@H](OCc3cccc(C)c3)c3ccc(Cl)cc3)CC2)cc1F ZINC000023428886 556055027 /nfs/dbraw/zinc/05/50/27/556055027.db2.gz FAOIZBIPWHWEKC-MHZLTWQESA-N 1 2 497.010 5.512 50 0 JKAALO O=C(Cc1cccs1)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023430227 556055398 /nfs/dbraw/zinc/05/53/98/556055398.db2.gz CPUXBCODNSBPJL-DEOSSOPVSA-N 1 2 491.003 5.325 50 0 JKAALO COc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3ccccc3Cl)CC2)c2ccc(Cl)cc2)c1 ZINC000023429796 556055419 /nfs/dbraw/zinc/05/54/19/556055419.db2.gz DMGFWHJEGPFHCY-AREMUKBSSA-N 1 2 499.438 5.718 50 0 JKAALO O=S(=O)(Cc1cccc(Cl)c1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023438637 556059138 /nfs/dbraw/zinc/05/91/38/556059138.db2.gz BEMAFUTYORYNSZ-XMMPIXPASA-N 1 2 475.441 5.230 50 0 JKAALO O=S(=O)(Cc1cccc(Cl)c1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023438632 556059249 /nfs/dbraw/zinc/05/92/49/556059249.db2.gz BEMAFUTYORYNSZ-DEOSSOPVSA-N 1 2 475.441 5.230 50 0 JKAALO Cc1ccc(-n2c(=O)c3c4c(sc3nc2SCc2cn3ccccc3[nH+]2)CCCC4)c(C)c1 ZINC000015911893 556065515 /nfs/dbraw/zinc/06/55/15/556065515.db2.gz GXVDXXLTIRRYQV-UHFFFAOYSA-N 1 2 472.639 5.883 50 0 JKAALO O=C(NC1CC1)c1cc(N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2ccccc21 ZINC000012568350 556068759 /nfs/dbraw/zinc/06/87/59/556068759.db2.gz FIODBCPOOPLATR-UHFFFAOYSA-N 1 2 498.577 5.317 50 0 JKAALO Cc1ccc2c(CSc3nnc([C@@H](C)[NH+](C)C)n3-c3ccc(F)cc3)cc(=O)oc2c1C ZINC000023483166 556074981 /nfs/dbraw/zinc/07/49/81/556074981.db2.gz ZNTCQICJEINPGQ-MRXNPFEDSA-N 1 2 452.555 5.045 50 0 JKAALO COc1cc(C[N@H+](C)[C@H](C)c2nc(=O)c3c(-c4ccccc4)csc3[nH]2)ccc1OC(F)F ZINC000023508654 556076279 /nfs/dbraw/zinc/07/62/79/556076279.db2.gz WHHAIDMFAZSOII-CQSZACIVSA-N 1 2 471.529 5.455 50 0 JKAALO COc1cc(C[N@@H+](C)[C@H](C)c2nc(=O)c3c(-c4ccccc4)csc3[nH]2)ccc1OC(F)F ZINC000023508654 556076281 /nfs/dbraw/zinc/07/62/81/556076281.db2.gz WHHAIDMFAZSOII-CQSZACIVSA-N 1 2 471.529 5.455 50 0 JKAALO Cc1sc2nc(C[NH+]3CCCCC3)nc(Sc3nnc(NCc4ccco4)s3)c2c1C ZINC000023619791 556080172 /nfs/dbraw/zinc/08/01/72/556080172.db2.gz AUQRASVKMIABGB-UHFFFAOYSA-N 1 2 472.665 5.502 50 0 JKAALO Cc1ccc(Cl)c(NC(=O)CSc2nnc([C@H](C)[NH+](C)C)n2-c2ccc(F)cc2)c1Cl ZINC000012591803 556087552 /nfs/dbraw/zinc/08/75/52/556087552.db2.gz STPUCLHFUSUMCB-ZDUSSCGKSA-N 1 2 482.412 5.375 50 0 JKAALO COc1cccc2cc([C@@H](C)N(CCC[NH+]3CCOCC3)C(=S)Nc3cccc(C)c3C)oc21 ZINC000015961366 556092697 /nfs/dbraw/zinc/09/26/97/556092697.db2.gz SNXDWHBPMFWDKE-OAQYLSRUSA-N 1 2 481.662 5.541 50 0 JKAALO COc1cccc2cc([C@@H](C)N(CCC[NH+]3CCOCC3)C(=S)Nc3ccccc3C)oc21 ZINC000015961380 556092733 /nfs/dbraw/zinc/09/27/33/556092733.db2.gz AHPJWHBNUOESKW-HXUWFJFHSA-N 1 2 467.635 5.232 50 0 JKAALO COc1cccc2cc([C@@H](C)N(CCC[NH+]3CCOCC3)C(=S)Nc3ccc(C)cc3)oc21 ZINC000015961347 556092753 /nfs/dbraw/zinc/09/27/53/556092753.db2.gz OWLUILQVKHDBJF-HXUWFJFHSA-N 1 2 467.635 5.232 50 0 JKAALO COc1cccc2cc([C@@H](C)N(CCC[NH+]3CCOCC3)C(=S)Nc3ccc(C)c(C)c3)oc21 ZINC000015961370 556092815 /nfs/dbraw/zinc/09/28/15/556092815.db2.gz URNDTOPOTNRMJG-OAQYLSRUSA-N 1 2 481.662 5.541 50 0 JKAALO COc1cccc2cc([C@H](C)N(CCC[NH+]3CCOCC3)C(=S)Nc3ccc(C)c(C)c3)oc21 ZINC000015961372 556092867 /nfs/dbraw/zinc/09/28/67/556092867.db2.gz URNDTOPOTNRMJG-NRFANRHFSA-N 1 2 481.662 5.541 50 0 JKAALO Cc1cccc(NC(=S)N(CCC[NH+]2CCOCC2)[C@H](C)c2cc3ccccc3o2)c1C ZINC000015962019 556093175 /nfs/dbraw/zinc/09/31/75/556093175.db2.gz LTELIJVPVWCCQW-OAQYLSRUSA-N 1 2 451.636 5.532 50 0 JKAALO Cc1cccc(NC(=S)N(CCC[NH+]2CCOCC2)[C@@H](C)c2cc3ccccc3o2)c1C ZINC000015962021 556093270 /nfs/dbraw/zinc/09/32/70/556093270.db2.gz LTELIJVPVWCCQW-NRFANRHFSA-N 1 2 451.636 5.532 50 0 JKAALO O=C(Nc1ccc(I)cc1)c1ccccc1SCc1cn2ccccc2[nH+]1 ZINC000023882867 556098519 /nfs/dbraw/zinc/09/85/19/556098519.db2.gz JYNLAROXVFDDGZ-UHFFFAOYSA-N 1 2 485.350 5.484 50 0 JKAALO O=C(C[NH+]1CCN(c2ccc(O)cc2)CC1)N1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccccc1 ZINC000015982132 556100479 /nfs/dbraw/zinc/10/04/79/556100479.db2.gz UVQVYIGFFUUSPS-PMERELPUSA-N 1 2 490.607 5.045 50 0 JKAALO Cc1csc(SCc2c3ccccc3oc2C(=O)NCc2ccccc2C[NH+]2CCOCC2)n1 ZINC000023956198 556104810 /nfs/dbraw/zinc/10/48/10/556104810.db2.gz OKVKIJOPCJRINX-UHFFFAOYSA-N 1 2 493.654 5.252 50 0 JKAALO COc1ccc(-c2nc(C[NH+]3CCN(c4nnc(-c5cccs5)c5ccccc54)CC3)cs2)cc1 ZINC000012736793 556105788 /nfs/dbraw/zinc/10/57/88/556105788.db2.gz GKKFOHUVNUGVEG-UHFFFAOYSA-N 1 2 499.665 5.813 50 0 JKAALO C[C@H]([NH2+]Cc1nc(=O)c2c(-c3ccccc3Cl)csc2[nH]1)c1ccccc1Br ZINC000012739644 556107530 /nfs/dbraw/zinc/10/75/30/556107530.db2.gz JKPNYXTURCRJJP-LBPRGKRZSA-N 1 2 474.811 5.918 50 0 JKAALO COc1ccc(-c2nc(CSc3nnc([C@@H](C)[NH+](C)C)n3-c3ccc(F)cc3)cs2)cc1OC ZINC000023974758 556109656 /nfs/dbraw/zinc/10/96/56/556109656.db2.gz YBAXXJJFTZQVKW-OAHLLOKOSA-N 1 2 499.637 5.462 50 0 JKAALO O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[NH+]1CCC(c2nc3ccccc3s2)CC1 ZINC000023989361 556112805 /nfs/dbraw/zinc/11/28/05/556112805.db2.gz SYAFMYISORWURF-LJAQVGFWSA-N 1 2 496.636 5.123 50 0 JKAALO Cc1sc2ncnc(Sc3ccccc3C(=O)Nc3nc4c(s3)C[N@H+](C)CC4)c2c1C ZINC000023989442 556113189 /nfs/dbraw/zinc/11/31/89/556113189.db2.gz OHZSMFICODQPBT-UHFFFAOYSA-N 1 2 467.645 5.156 50 0 JKAALO Cc1sc2ncnc(Sc3ccccc3C(=O)Nc3nc4c(s3)C[N@@H+](C)CC4)c2c1C ZINC000023989442 556113191 /nfs/dbraw/zinc/11/31/91/556113191.db2.gz OHZSMFICODQPBT-UHFFFAOYSA-N 1 2 467.645 5.156 50 0 JKAALO C[N@@H+](CC(=O)Nc1c(Cl)cccc1Cl)C[C@@H](O)COc1ccc(Oc2ccccc2)cc1 ZINC000012819240 556115601 /nfs/dbraw/zinc/11/56/01/556115601.db2.gz IYLGWWVBKRTKPY-QGZVFWFLSA-N 1 2 475.372 5.096 50 0 JKAALO C[N@H+](CC(=O)Nc1c(Cl)cccc1Cl)C[C@@H](O)COc1ccc(Oc2ccccc2)cc1 ZINC000012819240 556115603 /nfs/dbraw/zinc/11/56/03/556115603.db2.gz IYLGWWVBKRTKPY-QGZVFWFLSA-N 1 2 475.372 5.096 50 0 JKAALO Cc1cc(N2CCCC2)nc(Nc2ccc(NS(=O)(=O)c3ccc4cccc5c4c3CC5)cc2)[nH+]1 ZINC000024023392 556116966 /nfs/dbraw/zinc/11/69/66/556116966.db2.gz RVJDWTCIJBVFCJ-UHFFFAOYSA-N 1 2 485.613 5.181 50 0 JKAALO C[C@@H](Sc1nnc([C@@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1)C(=O)N(C)Cc1cccc(F)c1 ZINC000024093186 556121022 /nfs/dbraw/zinc/12/10/22/556121022.db2.gz HLPCHFUDCPFIPY-RTBURBONSA-N 1 2 499.631 5.232 50 0 JKAALO FC(F)(F)c1nc2ccccc2c(N2CC[NH+](Cc3csc(-c4ccsc4)n3)CC2)n1 ZINC000025005837 556171849 /nfs/dbraw/zinc/17/18/49/556171849.db2.gz QBGOKTDBQSYKAA-UHFFFAOYSA-N 1 2 461.538 5.156 50 0 JKAALO C[C@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)CCC2 ZINC000016920056 556180695 /nfs/dbraw/zinc/18/06/95/556180695.db2.gz CNVLECUWISMTSP-HOTGVXAUSA-N 1 2 470.042 5.151 50 0 JKAALO COc1ccc(NC(=O)C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccs2)cc1Cl ZINC000012986921 556180797 /nfs/dbraw/zinc/18/07/97/556180797.db2.gz SKMNOFBYONAKRC-XMMPIXPASA-N 1 2 472.994 5.014 50 0 JKAALO COc1ccc(NC(=O)C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccs2)cc1Cl ZINC000012986921 556180799 /nfs/dbraw/zinc/18/07/99/556180799.db2.gz SKMNOFBYONAKRC-XMMPIXPASA-N 1 2 472.994 5.014 50 0 JKAALO CCOc1ccc2ccccc2c1C(=O)N1CC[NH+](CCOC(c2ccccc2)c2ccccc2)CC1 ZINC000025142126 556181337 /nfs/dbraw/zinc/18/13/37/556181337.db2.gz RCSZDBBZUCXPKF-UHFFFAOYSA-N 1 2 494.635 5.803 50 0 JKAALO COc1ccccc1-c1cc(CSc2nnc([C@H](C)[NH+]3CCCCC3)n2-c2ccc(F)cc2)on1 ZINC000012991302 556184125 /nfs/dbraw/zinc/18/41/25/556184125.db2.gz HAEUSDPADZKXBE-SFHVURJKSA-N 1 2 493.608 5.909 50 0 JKAALO O=S(=O)(c1cccc2ccccc21)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(F)cc2)CC1 ZINC000025148046 556186738 /nfs/dbraw/zinc/18/67/38/556186738.db2.gz CKHVTFLVHRTAEW-MHZLTWQESA-N 1 2 460.574 5.075 50 0 JKAALO CCOP(=O)(OCC)[C@@H]([NH2+]Cc1ccccc1)c1cn(-c2ccccc2)nc1-c1cccs1 ZINC000025326700 556208708 /nfs/dbraw/zinc/20/87/08/556208708.db2.gz ORXDDEKTJLJMOF-RUZDIDTESA-N 1 2 481.558 6.655 50 0 JKAALO CCOP(=O)(OCC)[C@H]([NH2+]Cc1ccccc1)c1cn(-c2ccccc2)nc1-c1cccs1 ZINC000025326702 556208796 /nfs/dbraw/zinc/20/87/96/556208796.db2.gz ORXDDEKTJLJMOF-VWLOTQADSA-N 1 2 481.558 6.655 50 0 JKAALO COc1ccccc1[C@H]1Oc2ccc(Cl)cc2C2=C1[C@@H](c1ccccc1OC)N1NC=NC1=[NH+]2 ZINC000025575343 556222441 /nfs/dbraw/zinc/22/24/41/556222441.db2.gz OIODIVAEPSRRCX-JWQCQUIFSA-N 1 2 472.932 5.161 50 0 JKAALO Cc1nc(-c2ccc(F)cc2)c(CC(=O)Nc2nc3c(s2)C[N@H+](Cc2ccccc2)CC3)s1 ZINC000013037982 556233979 /nfs/dbraw/zinc/23/39/79/556233979.db2.gz AFVPJHKJDDGHRQ-UHFFFAOYSA-N 1 2 478.618 5.454 50 0 JKAALO Cc1nc(-c2ccc(F)cc2)c(CC(=O)Nc2nc3c(s2)C[N@@H+](Cc2ccccc2)CC3)s1 ZINC000013037982 556233982 /nfs/dbraw/zinc/23/39/82/556233982.db2.gz AFVPJHKJDDGHRQ-UHFFFAOYSA-N 1 2 478.618 5.454 50 0 JKAALO Cc1ccc2[nH]c(CC[C@H](C)[C@@H]3CC[C@@H]4[C@@H]5CC[C@@H]6C[C@@H](O)CC[C@]6(C)[C@@H]5C[C@H](O)[C@@]43C)[nH+]c2c1 ZINC000017185635 556235183 /nfs/dbraw/zinc/23/51/83/556235183.db2.gz YBTASYSZWGVCAL-UATLYHDXSA-N 1 2 478.721 6.431 50 0 JKAALO Cc1ccc2[nH+]c(CC[C@H](C)[C@@H]3CC[C@@H]4[C@@H]5CC[C@@H]6C[C@@H](O)CC[C@]6(C)[C@@H]5C[C@H](O)[C@@]43C)[nH]c2c1 ZINC000017185635 556235186 /nfs/dbraw/zinc/23/51/86/556235186.db2.gz YBTASYSZWGVCAL-UATLYHDXSA-N 1 2 478.721 6.431 50 0 JKAALO Cc1ccc(NC(=O)[C@@H](c2ccccc2)[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1Cl ZINC000013040040 556242292 /nfs/dbraw/zinc/24/22/92/556242292.db2.gz XNFTZOGCDIJYGK-XMMPIXPASA-N 1 2 454.401 5.804 50 0 JKAALO C[C@@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000013041187 556246019 /nfs/dbraw/zinc/24/60/19/556246019.db2.gz LHMKVQHZWSTNCE-ZDUSSCGKSA-N 1 2 479.852 5.527 50 0 JKAALO CSc1ccc([C@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)[NH+]2CCOCC2)cc1 ZINC000013059201 556254789 /nfs/dbraw/zinc/25/47/89/556254789.db2.gz KVQGMFPMFBYEHE-HSZRJFAPSA-N 1 2 452.645 5.761 50 0 JKAALO CC(=O)Nc1cccc(-n2cnn(C[N@@H+](C)[C@H](c3ccccc3)c3ccc(F)cc3)c2=S)c1 ZINC000026554334 556256742 /nfs/dbraw/zinc/25/67/42/556256742.db2.gz HKOONGOWZYOBJG-XMMPIXPASA-N 1 2 461.566 5.180 50 0 JKAALO CC(=O)Nc1cccc(-n2cnn(C[N@H+](C)[C@H](c3ccccc3)c3ccc(F)cc3)c2=S)c1 ZINC000026554334 556256746 /nfs/dbraw/zinc/25/67/46/556256746.db2.gz HKOONGOWZYOBJG-XMMPIXPASA-N 1 2 461.566 5.180 50 0 JKAALO CC(=O)Nc1cccc(-n2cnn(C[N@@H+](C)[C@@H](c3ccccc3)c3ccc(F)cc3)c2=S)c1 ZINC000026554332 556256816 /nfs/dbraw/zinc/25/68/16/556256816.db2.gz HKOONGOWZYOBJG-DEOSSOPVSA-N 1 2 461.566 5.180 50 0 JKAALO CC(=O)Nc1cccc(-n2cnn(C[N@H+](C)[C@@H](c3ccccc3)c3ccc(F)cc3)c2=S)c1 ZINC000026554332 556256818 /nfs/dbraw/zinc/25/68/18/556256818.db2.gz HKOONGOWZYOBJG-DEOSSOPVSA-N 1 2 461.566 5.180 50 0 JKAALO Cc1ccc(S(=O)(=O)c2nc(N3c4ccc(C)cc4[C@@H]4C[N@H+](C)CC[C@H]43)sc2Cl)cc1 ZINC000026771014 556260807 /nfs/dbraw/zinc/26/08/07/556260807.db2.gz ORCHBKUCQKIDSA-AZUAARDMSA-N 1 2 474.051 5.186 50 0 JKAALO Cc1ccc(S(=O)(=O)c2nc(N3c4ccc(C)cc4[C@@H]4C[N@@H+](C)CC[C@H]43)sc2Cl)cc1 ZINC000026771014 556260811 /nfs/dbraw/zinc/26/08/11/556260811.db2.gz ORCHBKUCQKIDSA-AZUAARDMSA-N 1 2 474.051 5.186 50 0 JKAALO C[N@@H+](Cc1ccc(C(C)(C)C)cc1)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H]2CCCO2)c1=S ZINC000013069206 556265894 /nfs/dbraw/zinc/26/58/94/556265894.db2.gz FPSWPEUKNSTGCT-HSZRJFAPSA-N 1 2 485.097 6.300 50 0 JKAALO C[N@H+](Cc1ccc(C(C)(C)C)cc1)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H]2CCCO2)c1=S ZINC000013069206 556265897 /nfs/dbraw/zinc/26/58/97/556265897.db2.gz FPSWPEUKNSTGCT-HSZRJFAPSA-N 1 2 485.097 6.300 50 0 JKAALO S=c1oc(-c2cc(-c3ccccn3)nc3ccccc32)nn1C[N@@H+]1CCC[C@H]1c1cccs1 ZINC000013070094 556267099 /nfs/dbraw/zinc/26/70/99/556267099.db2.gz QWTRKENBGNAVPO-QFIPXVFZSA-N 1 2 471.611 6.339 50 0 JKAALO S=c1oc(-c2cc(-c3ccccn3)nc3ccccc32)nn1C[N@H+]1CCC[C@H]1c1cccs1 ZINC000013070094 556267103 /nfs/dbraw/zinc/26/71/03/556267103.db2.gz QWTRKENBGNAVPO-QFIPXVFZSA-N 1 2 471.611 6.339 50 0 JKAALO S=c1n(C[N@@H+]2CCC[C@H]2c2cccs2)nc(-c2ccccc2)n1-c1ccc(Cl)cc1 ZINC000013070110 556267116 /nfs/dbraw/zinc/26/71/16/556267116.db2.gz RBYNURPPNCDPGO-FQEVSTJZSA-N 1 2 453.036 6.580 50 0 JKAALO S=c1n(C[N@H+]2CCC[C@H]2c2cccs2)nc(-c2ccccc2)n1-c1ccc(Cl)cc1 ZINC000013070110 556267118 /nfs/dbraw/zinc/26/71/18/556267118.db2.gz RBYNURPPNCDPGO-FQEVSTJZSA-N 1 2 453.036 6.580 50 0 JKAALO CC(C)(C)c1ccc(-c2nn(C[N@@H+]3CCC[C@H](C(N)=O)C3)c(=S)n2-c2ccc(Cl)cc2)cc1 ZINC000013071569 556269522 /nfs/dbraw/zinc/26/95/22/556269522.db2.gz UZHDSQNQZAAFCQ-SFHVURJKSA-N 1 2 484.069 5.176 50 0 JKAALO CC(C)(C)c1ccc(-c2nn(C[N@H+]3CCC[C@H](C(N)=O)C3)c(=S)n2-c2ccc(Cl)cc2)cc1 ZINC000013071569 556269525 /nfs/dbraw/zinc/26/95/25/556269525.db2.gz UZHDSQNQZAAFCQ-SFHVURJKSA-N 1 2 484.069 5.176 50 0 JKAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@H+](CC(=O)Nc1cc(Cl)cc(Cl)c1)CC2 ZINC000013071952 556270397 /nfs/dbraw/zinc/27/03/97/556270397.db2.gz QIRZRXWCGDAUFE-HSZRJFAPSA-N 1 2 477.413 5.658 50 0 JKAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@@H+](CC(=O)Nc1cc(Cl)cc(Cl)c1)CC2 ZINC000013071952 556270400 /nfs/dbraw/zinc/27/04/00/556270400.db2.gz QIRZRXWCGDAUFE-HSZRJFAPSA-N 1 2 477.413 5.658 50 0 JKAALO COc1ccc(C[N@H+](C)Cn2nc(COc3ccccc3F)n(-c3ccccc3)c2=S)cc1 ZINC000013072643 556271531 /nfs/dbraw/zinc/27/15/31/556271531.db2.gz AJOVBMNRNFKSNM-UHFFFAOYSA-N 1 2 464.566 5.219 50 0 JKAALO COc1ccc(C[N@@H+](C)Cn2nc(COc3ccccc3F)n(-c3ccccc3)c2=S)cc1 ZINC000013072643 556271533 /nfs/dbraw/zinc/27/15/33/556271533.db2.gz AJOVBMNRNFKSNM-UHFFFAOYSA-N 1 2 464.566 5.219 50 0 JKAALO CC(C)c1ccc(C[N@H+](C)Cn2nc(-c3ccc(Cl)cc3)n(C[C@@H]3CCCO3)c2=S)cc1 ZINC000013072838 556271768 /nfs/dbraw/zinc/27/17/68/556271768.db2.gz MPUCUJKJWIJWQY-QHCPKHFHSA-N 1 2 471.070 6.126 50 0 JKAALO CC(C)c1ccc(C[N@@H+](C)Cn2nc(-c3ccc(Cl)cc3)n(C[C@@H]3CCCO3)c2=S)cc1 ZINC000013072838 556271772 /nfs/dbraw/zinc/27/17/72/556271772.db2.gz MPUCUJKJWIJWQY-QHCPKHFHSA-N 1 2 471.070 6.126 50 0 JKAALO COCCn1c(=S)n(C[N@@H+]2CCC[C@H](c3nc4ccccc4s3)C2)nc1-c1cccc(C)c1 ZINC000013072876 556271878 /nfs/dbraw/zinc/27/18/78/556271878.db2.gz WNQXCGLTOSZHDE-FQEVSTJZSA-N 1 2 479.675 5.483 50 0 JKAALO COCCn1c(=S)n(C[N@H+]2CCC[C@H](c3nc4ccccc4s3)C2)nc1-c1cccc(C)c1 ZINC000013072876 556271881 /nfs/dbraw/zinc/27/18/81/556271881.db2.gz WNQXCGLTOSZHDE-FQEVSTJZSA-N 1 2 479.675 5.483 50 0 JKAALO Cc1ccc(-n2c(=S)n(C[N@@H+]3CCC[C@@H]3c3cccs3)nc2-c2ccc(Cl)cc2)cc1 ZINC000013073157 556272453 /nfs/dbraw/zinc/27/24/53/556272453.db2.gz VTWVDTGGNPDWRG-OAQYLSRUSA-N 1 2 467.063 6.888 50 0 JKAALO Cc1ccc(-n2c(=S)n(C[N@H+]3CCC[C@@H]3c3cccs3)nc2-c2ccc(Cl)cc2)cc1 ZINC000013073157 556272457 /nfs/dbraw/zinc/27/24/57/556272457.db2.gz VTWVDTGGNPDWRG-OAQYLSRUSA-N 1 2 467.063 6.888 50 0 JKAALO COc1ccccc1-c1nn(C[N@H+](C)Cc2ccc(C(C)(C)C)cc2)c(=S)n1-c1ccccc1 ZINC000013073521 556273394 /nfs/dbraw/zinc/27/33/94/556273394.db2.gz DHZPVGQNOQOBPT-UHFFFAOYSA-N 1 2 472.658 6.466 50 0 JKAALO COc1ccccc1-c1nn(C[N@@H+](C)Cc2ccc(C(C)(C)C)cc2)c(=S)n1-c1ccccc1 ZINC000013073521 556273396 /nfs/dbraw/zinc/27/33/96/556273396.db2.gz DHZPVGQNOQOBPT-UHFFFAOYSA-N 1 2 472.658 6.466 50 0 JKAALO CCOc1ccc(C[N@H+](C)Cn2nc(-c3cccnc3)n(-c3ccccc3OCC)c2=S)cc1 ZINC000013073730 556274030 /nfs/dbraw/zinc/27/40/30/556274030.db2.gz ARYQXBVNNGEOFU-UHFFFAOYSA-N 1 2 475.618 5.352 50 0 JKAALO CCOc1ccc(C[N@@H+](C)Cn2nc(-c3cccnc3)n(-c3ccccc3OCC)c2=S)cc1 ZINC000013073730 556274035 /nfs/dbraw/zinc/27/40/35/556274035.db2.gz ARYQXBVNNGEOFU-UHFFFAOYSA-N 1 2 475.618 5.352 50 0 JKAALO Cc1ccccc1[C@H](C)NC(=O)CSc1nnc([C@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1 ZINC000013075507 556277117 /nfs/dbraw/zinc/27/71/17/556277117.db2.gz IBSZBADLRHMFOT-PMACEKPBSA-N 1 2 481.641 5.231 50 0 JKAALO O=C(Nc1ccc2c(c1)[nH+]c1n2CCCCC1)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O ZINC000013095983 556289311 /nfs/dbraw/zinc/28/93/11/556289311.db2.gz VVOGMSXSBHJMRP-UHFFFAOYSA-N 1 2 484.943 5.469 50 0 JKAALO Cc1cccc(-c2nn(C[N@@H+]3CCC[C@H](c4nc5ccccc5s4)C3)c(=S)n2-c2ccccc2)c1 ZINC000013097663 556294759 /nfs/dbraw/zinc/29/47/59/556294759.db2.gz CEJGBOBXDJUQOX-QFIPXVFZSA-N 1 2 497.693 6.826 50 0 JKAALO Cc1cccc(-c2nn(C[N@H+]3CCC[C@H](c4nc5ccccc5s4)C3)c(=S)n2-c2ccccc2)c1 ZINC000013097663 556294762 /nfs/dbraw/zinc/29/47/62/556294762.db2.gz CEJGBOBXDJUQOX-QFIPXVFZSA-N 1 2 497.693 6.826 50 0 JKAALO COc1ccccc1-c1nn(C[N@@H+]2CC[C@@H]3CCCC[C@@H]3C2)c(=S)n1-c1ccc(Cl)cc1 ZINC000013098091 556296546 /nfs/dbraw/zinc/29/65/46/556296546.db2.gz RYGPSBWTFCLKHW-RBUKOAKNSA-N 1 2 469.054 6.202 50 0 JKAALO COc1ccccc1-c1nn(C[N@H+]2CC[C@@H]3CCCC[C@@H]3C2)c(=S)n1-c1ccc(Cl)cc1 ZINC000013098091 556296550 /nfs/dbraw/zinc/29/65/50/556296550.db2.gz RYGPSBWTFCLKHW-RBUKOAKNSA-N 1 2 469.054 6.202 50 0 JKAALO Cc1ccc(-c2cc(C(=O)N3CCN(c4cccc[nH+]4)CC3)c3cc(Br)ccc3n2)cc1 ZINC000018188327 556300351 /nfs/dbraw/zinc/30/03/51/556300351.db2.gz SEHZNKYPBKWPLR-UHFFFAOYSA-N 1 2 487.401 5.330 50 0 JKAALO CC[C@H](c1nnc(SCc2nc(-c3cccc(Cl)c3)no2)n1Cc1ccccc1)[NH+](C)C ZINC000013112320 556313205 /nfs/dbraw/zinc/31/32/05/556313205.db2.gz DAIGLONTXLCBIH-LJQANCHMSA-N 1 2 469.014 5.335 50 0 JKAALO O=C(NC[C@@H](c1ccc(Cl)cc1)[NH+]1CCCCC1)c1cc(=O)c2ccc(Br)cc2o1 ZINC000028288640 556327568 /nfs/dbraw/zinc/32/75/68/556327568.db2.gz OJPRTJJTPAPSHK-IBGZPJMESA-N 1 2 489.797 5.166 50 0 JKAALO COc1ccc(CN2CCC[N@H+](Cc3ccc(OC)cc3)C2c2cccc3ccccc32)cc1 ZINC000019329509 556342164 /nfs/dbraw/zinc/34/21/64/556342164.db2.gz URMIKQOAHJLYBV-UHFFFAOYSA-N 1 2 452.598 6.264 50 0 JKAALO COc1ccc(CN2CCC[N@@H+](Cc3ccc(OC)cc3)C2c2cccc3ccccc32)cc1 ZINC000019329509 556342167 /nfs/dbraw/zinc/34/21/67/556342167.db2.gz URMIKQOAHJLYBV-UHFFFAOYSA-N 1 2 452.598 6.264 50 0 JKAALO CC(C)c1ccc(C(=O)N2CCN(C(=O)c3ccc(SCc4cn5ccccc5[nH+]4)cc3)CC2)cc1 ZINC000029083233 556346414 /nfs/dbraw/zinc/34/64/14/556346414.db2.gz FYXHXOCWYYSFLW-UHFFFAOYSA-N 1 2 498.652 5.348 50 0 JKAALO Fc1ccc(C[NH+]2CCN([C@H]3Cc4ccc(F)cc4Sc4cc(F)c(Cl)cc43)CC2)cc1 ZINC000019370903 556346866 /nfs/dbraw/zinc/34/68/66/556346866.db2.gz QEICQNRGBJIODO-QHCPKHFHSA-N 1 2 474.979 6.324 50 0 JKAALO Fc1ccc(CN2CC[NH+]([C@H]3Cc4ccc(F)cc4Sc4cc(F)c(Cl)cc43)CC2)cc1 ZINC000019370903 556346870 /nfs/dbraw/zinc/34/68/70/556346870.db2.gz QEICQNRGBJIODO-QHCPKHFHSA-N 1 2 474.979 6.324 50 0 JKAALO CC(C)c1ccc([C@]2(C)NC(=O)N(C[NH+]3CCC(c4nc5ccccc5s4)CC3)C2=O)cc1 ZINC000013128869 556349594 /nfs/dbraw/zinc/34/95/94/556349594.db2.gz PCSXDLZSQZIRJZ-SANMLTNESA-N 1 2 462.619 5.024 50 0 JKAALO CCCCn1c(SCC(=O)N(C)C(c2ccccc2)c2ccccc2)nnc1[C@H](CC)[NH+](C)C ZINC000029595119 556353699 /nfs/dbraw/zinc/35/36/99/556353699.db2.gz JAICPTQPNKBFMB-QHCPKHFHSA-N 1 2 479.694 5.431 50 0 JKAALO O=C(c1ccccc1N1CCCC1=O)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000019625320 556358371 /nfs/dbraw/zinc/35/83/71/556358371.db2.gz ISDFJDIVHCIQTQ-MHZLTWQESA-N 1 2 474.004 5.014 50 0 JKAALO Clc1ccc([C@H](Sc2nnc(NCCC[NH+]3CCOCC3)s2)c2ccccc2)cc1 ZINC000013134228 556362137 /nfs/dbraw/zinc/36/21/37/556362137.db2.gz WOQTYQYQAOGNFO-HXUWFJFHSA-N 1 2 461.056 5.207 50 0 JKAALO CC(C)(C)c1cc(C(=O)C[N@H+]2c3ccccc3N(Cc3ccccc3)C2=N)cc(C(C)(C)C)c1O ZINC000019733328 556363189 /nfs/dbraw/zinc/36/31/89/556363189.db2.gz WIIISYUXFGTPHY-UHFFFAOYSA-N 1 2 469.629 6.154 50 0 JKAALO CC(C)(C)c1cc(C(=O)C[N@@H+]2c3ccccc3N(Cc3ccccc3)C2=N)cc(C(C)(C)C)c1O ZINC000019733328 556363192 /nfs/dbraw/zinc/36/31/92/556363192.db2.gz WIIISYUXFGTPHY-UHFFFAOYSA-N 1 2 469.629 6.154 50 0 JKAALO O=C(c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019758726 556366370 /nfs/dbraw/zinc/36/63/70/556366370.db2.gz YLTSXOZZFLJJJB-UHFFFAOYSA-N 1 2 473.580 5.021 50 0 JKAALO O=C(Nc1sc2c(c1C(=O)N1CC[NH+](Cc3ccccc3)CC1)CCCCC2)c1ccccc1F ZINC000019772278 556368827 /nfs/dbraw/zinc/36/88/27/556368827.db2.gz CDDIMHFKWZCJOF-UHFFFAOYSA-N 1 2 491.632 5.366 50 0 JKAALO CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)Cc1cn2ccccc2[nH+]1 ZINC000032084573 556413968 /nfs/dbraw/zinc/41/39/68/556413968.db2.gz QTGLQCPUCQMILB-UHFFFAOYSA-N 1 2 455.949 5.042 50 0 JKAALO C[N@@H+](Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)Cc1nnc(-c2ccccc2)o1 ZINC000032679662 556470110 /nfs/dbraw/zinc/47/01/10/556470110.db2.gz UJGLYJKINPABIT-UHFFFAOYSA-N 1 2 455.949 5.875 50 0 JKAALO C[N@H+](Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)Cc1nnc(-c2ccccc2)o1 ZINC000032679662 556470113 /nfs/dbraw/zinc/47/01/13/556470113.db2.gz UJGLYJKINPABIT-UHFFFAOYSA-N 1 2 455.949 5.875 50 0 JKAALO CCC[N@H+](CC(=O)N1c2ccccc2SC[C@@H]1c1ccccc1)Cc1nnc(-c2ccco2)o1 ZINC000032739750 556479844 /nfs/dbraw/zinc/47/98/44/556479844.db2.gz GWKSAAPDBWEFTK-OAQYLSRUSA-N 1 2 474.586 5.422 50 0 JKAALO CCC[N@@H+](CC(=O)N1c2ccccc2SC[C@@H]1c1ccccc1)Cc1nnc(-c2ccco2)o1 ZINC000032739750 556479849 /nfs/dbraw/zinc/47/98/49/556479849.db2.gz GWKSAAPDBWEFTK-OAQYLSRUSA-N 1 2 474.586 5.422 50 0 JKAALO COc1cc(OC)cc([C@H](Nc2nc(-c3ccccc3)nc3ccccc32)c2[nH+]ccn2C)c1 ZINC000032853520 556510961 /nfs/dbraw/zinc/51/09/61/556510961.db2.gz KOBYDXZDHVIWNK-DEOSSOPVSA-N 1 2 451.530 5.249 50 0 JKAALO Cn1cc[nH+]c1[C@H](NC(=O)c1ccc(Oc2cccc(Br)c2)nc1)c1ccc(F)cc1 ZINC000032926182 556543242 /nfs/dbraw/zinc/54/32/42/556543242.db2.gz PQTDZFGNMHGZLF-OAQYLSRUSA-N 1 2 481.325 5.028 50 0 JKAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1ccc(Oc2cccc(Br)c2)nc1)c1ccc(Cl)cc1 ZINC000032926171 556543370 /nfs/dbraw/zinc/54/33/70/556543370.db2.gz GPMSBPYIEUMKSN-NRFANRHFSA-N 1 2 497.780 5.543 50 0 JKAALO O=C(NCCn1c(CCc2ccccc2)[nH+]c2ccccc21)Nc1cccc(C(F)(F)F)c1 ZINC000032951495 556566905 /nfs/dbraw/zinc/56/69/05/556566905.db2.gz USQFSLMNQKIIEA-UHFFFAOYSA-N 1 2 452.480 5.662 50 0 JKAALO COC(=O)c1ccc(Cl)cc1NC(=O)NCCn1c(CCc2ccccc2)[nH+]c2ccccc21 ZINC000032951492 556566946 /nfs/dbraw/zinc/56/69/46/556566946.db2.gz PUPHGAJWLNADCB-UHFFFAOYSA-N 1 2 476.964 5.083 50 0 JKAALO COc1cc(OC)c(NC(=O)Nc2ccc3[nH+]c(N4CCCCC4)cc(C)c3c2)cc1Cl ZINC000032953759 556568811 /nfs/dbraw/zinc/56/88/11/556568811.db2.gz NUSUNYKJKHILOS-UHFFFAOYSA-N 1 2 454.958 5.848 50 0 JKAALO Cc1cc(NC(=O)Nc2ccc3[nH+]c(N4CCOCC4)cc(C)c3c2)ccc1Br ZINC000032953905 556568903 /nfs/dbraw/zinc/56/89/03/556568903.db2.gz DCGACVRYVXKYRX-UHFFFAOYSA-N 1 2 455.356 5.095 50 0 JKAALO Cn1c2ccccc2[nH+]c1CCc1ccc(NC(=O)CCn2c3ccccc3c3c2CCCC3)cc1 ZINC000032960907 556577305 /nfs/dbraw/zinc/57/73/05/556577305.db2.gz HNSQULBKBWHRLY-UHFFFAOYSA-N 1 2 476.624 6.221 50 0 JKAALO Cc1cc(Nc2cccc(C(F)(F)F)c2)[nH+]c2ccc(NC(=O)c3ccc(N(C)C)cc3)cc12 ZINC000008591182 562942817 /nfs/dbraw/zinc/94/28/17/562942817.db2.gz HYBJLTRTNMVCJU-UHFFFAOYSA-N 1 2 464.491 6.624 50 0 aggregator JKAALO CCn1c(-c2ccccc2F)nc2cc(NC(C)=O)cc(C(=O)N(C)Cc3c(C)[nH+]c4ccccn43)c21 ZINC000011911970 562957885 /nfs/dbraw/zinc/95/78/85/562957885.db2.gz FHVGXRIITWSIKK-UHFFFAOYSA-N 1 2 498.562 5.049 50 0 JKAALO CC(=O)Nc1sc2c(c1[C@@H](c1ccccn1)[NH+]1CCN(c3ccc(F)cc3)CC1)CCCC2 ZINC000054105754 569589341 /nfs/dbraw/zinc/58/93/41/569589341.db2.gz XMUBAFYFBIOYRN-RUZDIDTESA-N 1 2 464.610 5.031 50 0 JKAALO Cc1cc(N2CC[NH+](Cc3ccc(Cl)c(Cl)c3)CC2)n2ncc(-c3ccccc3)c2n1 ZINC000054274611 569589656 /nfs/dbraw/zinc/58/96/56/569589656.db2.gz BAODZKKFSNAFQI-UHFFFAOYSA-N 1 2 452.389 5.334 50 0 JKAALO Clc1ccc(-c2csc3ncnc(N4CC[NH+](Cc5ccc(Cl)cc5Cl)CC4)c23)cc1 ZINC000054290401 569589684 /nfs/dbraw/zinc/58/96/84/569589684.db2.gz PYJSLSMWNSOSOR-UHFFFAOYSA-N 1 2 489.859 6.641 50 0 JKAALO Clc1ccc(C[NH+]2CCN(c3ncnc4scc(-c5ccccc5)c43)CC2)c(Cl)c1 ZINC000054290428 569589705 /nfs/dbraw/zinc/58/97/05/569589705.db2.gz QJXYPUWWFCGLJZ-UHFFFAOYSA-N 1 2 455.414 5.987 50 0 JKAALO Fc1ccc(-c2csc3ncnc(N4CC[NH+](Cc5ccc(Cl)cc5Cl)CC4)c23)cc1 ZINC000054290412 569589797 /nfs/dbraw/zinc/58/97/97/569589797.db2.gz WXFKVQDTNSGHAJ-UHFFFAOYSA-N 1 2 473.404 6.126 50 0 JKAALO CCOC(=O)c1c2cc(O)c(Br)cc2n(Cc2ccccc2)c1C[NH+]1CCCCC1 ZINC000008443515 569590596 /nfs/dbraw/zinc/59/05/96/569590596.db2.gz RLGMVLVGRXFWMP-UHFFFAOYSA-N 1 2 471.395 5.320 50 0 biogenic JKAALO C[N@H+](Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1)Cc1ccc(F)cc1 ZINC000055072486 569590740 /nfs/dbraw/zinc/59/07/40/569590740.db2.gz QXKBKJBJEYZDBI-UHFFFAOYSA-N 1 2 453.974 5.379 50 0 JKAALO C[N@@H+](Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1)Cc1ccc(F)cc1 ZINC000055072486 569590741 /nfs/dbraw/zinc/59/07/41/569590741.db2.gz QXKBKJBJEYZDBI-UHFFFAOYSA-N 1 2 453.974 5.379 50 0 JKAALO COC(=O)c1sc2nc(C[N@H+](C)[C@H](C)c3nc(C)cs3)ccc2c1NC(=O)c1ccccc1 ZINC000055324874 569591563 /nfs/dbraw/zinc/59/15/63/569591563.db2.gz HMHWGUAKDJTDMM-OAHLLOKOSA-N 1 2 480.615 5.293 50 0 JKAALO COC(=O)c1sc2nc(C[N@@H+](C)[C@H](C)c3nc(C)cs3)ccc2c1NC(=O)c1ccccc1 ZINC000055324874 569591565 /nfs/dbraw/zinc/59/15/65/569591565.db2.gz HMHWGUAKDJTDMM-OAHLLOKOSA-N 1 2 480.615 5.293 50 0 JKAALO C[NH+]1CCN(C(=O)c2c(NC(=O)c3ccc(Cl)cc3)sc3c2CC[C@@H](C(C)(C)C)C3)CC1 ZINC000055480109 569591922 /nfs/dbraw/zinc/59/19/22/569591922.db2.gz NFJHAZBTWLLURY-QGZVFWFLSA-N 1 2 474.070 5.192 50 0 JKAALO COc1ccc(C(C)=O)cc1CSc1nnc(C[NH+]2CCCCC2)n1-c1ccc(Cl)cc1 ZINC000008705729 569594165 /nfs/dbraw/zinc/59/41/65/569594165.db2.gz UGXGQYFSNJUJRM-UHFFFAOYSA-N 1 2 471.026 5.410 50 0 JKAALO C[N@@H+]1CCc2nc3sc(C4N=NC(=S)O4)c(-n4cccc4)c3c(-c3cccs3)c2C1 ZINC000008706721 569594500 /nfs/dbraw/zinc/59/45/00/569594500.db2.gz DKXOAUKDTFJCET-UHFFFAOYSA-N 1 2 451.602 5.142 50 0 JKAALO C[N@H+]1CCc2nc3sc(C4N=NC(=S)O4)c(-n4cccc4)c3c(-c3cccs3)c2C1 ZINC000008706721 569594501 /nfs/dbraw/zinc/59/45/01/569594501.db2.gz DKXOAUKDTFJCET-UHFFFAOYSA-N 1 2 451.602 5.142 50 0 JKAALO Cc1nn(Cc2ccccc2)c(C)c1C[NH2+][C@@H](C(=O)Nc1cc(C)ccc1C)c1ccccc1 ZINC000057292144 569595987 /nfs/dbraw/zinc/59/59/87/569595987.db2.gz QWYPZYPFBCBQCI-MUUNZHRXSA-N 1 2 452.602 5.635 50 0 JKAALO CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nnc(C[NH+]2CCCCC2)n1-c1ccc(F)cc1 ZINC000008719132 569597389 /nfs/dbraw/zinc/59/73/89/569597389.db2.gz HWWQRPNKQFXSRH-UHFFFAOYSA-N 1 2 495.668 5.312 50 0 JKAALO COc1cccc(NC(=O)[C@@H](Sc2nnc(C[NH+]3CCCC3)n2-c2ccccc2)c2ccccc2)c1 ZINC000008725930 569600570 /nfs/dbraw/zinc/60/05/70/569600570.db2.gz DYAJJKNDMBKHIG-SANMLTNESA-N 1 2 499.640 5.344 50 0 JKAALO COc1ccc(-c2noc(C[N@H+](Cc3ccccc3)[C@@H](C)c3cccc(NC(C)=O)c3)n2)cc1OC ZINC000062275134 569610439 /nfs/dbraw/zinc/61/04/39/569610439.db2.gz WGRPYZDSPQNIMM-IBGZPJMESA-N 1 2 486.572 5.476 50 0 JKAALO COc1ccc(-c2noc(C[N@@H+](Cc3ccccc3)[C@@H](C)c3cccc(NC(C)=O)c3)n2)cc1OC ZINC000062275134 569610440 /nfs/dbraw/zinc/61/04/40/569610440.db2.gz WGRPYZDSPQNIMM-IBGZPJMESA-N 1 2 486.572 5.476 50 0 JKAALO COc1ccc(-c2noc(C[N@H+](Cc3ccccc3)[C@H](C)c3cccc(NC(C)=O)c3)n2)cc1OC ZINC000062275135 569610642 /nfs/dbraw/zinc/61/06/42/569610642.db2.gz WGRPYZDSPQNIMM-LJQANCHMSA-N 1 2 486.572 5.476 50 0 JKAALO COc1ccc(-c2noc(C[N@@H+](Cc3ccccc3)[C@H](C)c3cccc(NC(C)=O)c3)n2)cc1OC ZINC000062275135 569610643 /nfs/dbraw/zinc/61/06/43/569610643.db2.gz WGRPYZDSPQNIMM-LJQANCHMSA-N 1 2 486.572 5.476 50 0 JKAALO COc1ccccc1Nc1nn(C[N@@H+]2CCC[C@@H](c3nc(-c4ccc(F)cc4)no3)C2)c(=S)s1 ZINC000062590066 569612307 /nfs/dbraw/zinc/61/23/07/569612307.db2.gz DJYLNRIFFROEMM-MRXNPFEDSA-N 1 2 498.609 5.452 50 0 JKAALO COc1ccccc1Nc1nn(C[N@H+]2CCC[C@@H](c3nc(-c4ccc(F)cc4)no3)C2)c(=S)s1 ZINC000062590066 569612308 /nfs/dbraw/zinc/61/23/08/569612308.db2.gz DJYLNRIFFROEMM-MRXNPFEDSA-N 1 2 498.609 5.452 50 0 JKAALO COc1ccccc1Nc1nn(C[N@@H+]2CCC[C@H](c3nc(-c4ccc(F)cc4)no3)C2)c(=S)s1 ZINC000062590065 569612353 /nfs/dbraw/zinc/61/23/53/569612353.db2.gz DJYLNRIFFROEMM-INIZCTEOSA-N 1 2 498.609 5.452 50 0 JKAALO COc1ccccc1Nc1nn(C[N@H+]2CCC[C@H](c3nc(-c4ccc(F)cc4)no3)C2)c(=S)s1 ZINC000062590065 569612355 /nfs/dbraw/zinc/61/23/55/569612355.db2.gz DJYLNRIFFROEMM-INIZCTEOSA-N 1 2 498.609 5.452 50 0 JKAALO COCc1nccc([C@@H]2CCC[N@H+](CC(=O)Nc3ccccc3Sc3ccc(Cl)cc3)C2)n1 ZINC000062592079 569612556 /nfs/dbraw/zinc/61/25/56/569612556.db2.gz YVTBZOCCEALHLS-GOSISDBHSA-N 1 2 483.037 5.246 50 0 JKAALO COCc1nccc([C@@H]2CCC[N@@H+](CC(=O)Nc3ccccc3Sc3ccc(Cl)cc3)C2)n1 ZINC000062592079 569612558 /nfs/dbraw/zinc/61/25/58/569612558.db2.gz YVTBZOCCEALHLS-GOSISDBHSA-N 1 2 483.037 5.246 50 0 JKAALO O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H](c1ccccc1)[NH+]1CCN(c2ccccc2O)CC1 ZINC000062646943 569614186 /nfs/dbraw/zinc/61/41/86/569614186.db2.gz UNZLDSNMBFQMGB-QHCPKHFHSA-N 1 2 489.925 5.566 50 0 JKAALO CCOC(=O)c1sc2nc(C[NH2+]Cc3ccccc3F)nc(NCc3ccccc3F)c2c1C ZINC000062646962 569614209 /nfs/dbraw/zinc/61/42/09/569614209.db2.gz OCDISORSKLQDKE-UHFFFAOYSA-N 1 2 482.556 5.357 50 0 JKAALO CC(=O)Nc1ccc(C[N@H+](C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)cc1 ZINC000064024168 569616185 /nfs/dbraw/zinc/61/61/85/569616185.db2.gz JWMOPOOMTMJULO-UHFFFAOYSA-N 1 2 493.036 5.198 50 0 JKAALO CC(=O)Nc1ccc(C[N@@H+](C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)cc1 ZINC000064024168 569616186 /nfs/dbraw/zinc/61/61/86/569616186.db2.gz JWMOPOOMTMJULO-UHFFFAOYSA-N 1 2 493.036 5.198 50 0 JKAALO COC(=O)c1sc2nc(C[N@H+](C)[C@@H](C)c3ccon3)ccc2c1NC(=O)c1ccc(C)cc1C ZINC000064093335 569616215 /nfs/dbraw/zinc/61/62/15/569616215.db2.gz FFOYZKATRGKBFZ-INIZCTEOSA-N 1 2 478.574 5.133 50 0 JKAALO COC(=O)c1sc2nc(C[N@@H+](C)[C@@H](C)c3ccon3)ccc2c1NC(=O)c1ccc(C)cc1C ZINC000064093335 569616216 /nfs/dbraw/zinc/61/62/16/569616216.db2.gz FFOYZKATRGKBFZ-INIZCTEOSA-N 1 2 478.574 5.133 50 0 JKAALO 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CC[C@@H](C(=O)N1CC[NH+]([C@@H](C(=O)Nc2cccc(Cl)c2)C2CCCC2)CC1)c1ccccc1 ZINC000036311637 569759579 /nfs/dbraw/zinc/75/95/79/569759579.db2.gz DBXMEHXHYFNOLV-JWQCQUIFSA-N 1 2 468.041 5.175 50 0 JKAALO CC(C)c1ccc(NC(=O)[C@H](C2CCCC2)[NH+]2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1 ZINC000036311791 569759694 /nfs/dbraw/zinc/75/96/94/569759694.db2.gz MSRUFWRSPKNIOD-VWLOTQADSA-N 1 2 468.041 5.419 50 0 JKAALO CCc1ccc(C(=O)N2CC[NH+]([C@@H](C(=O)Nc3ccc(C(C)C)cc3)C3CCCC3)CC2)cc1 ZINC000036311817 569759746 /nfs/dbraw/zinc/75/97/46/569759746.db2.gz CXHZTVAXVWJZOR-HHHXNRCGSA-N 1 2 461.650 5.328 50 0 JKAALO CC(C)c1ccc(NC(=O)[C@@H](C2CCCC2)[NH+]2CCN(C(=O)OCc3ccccc3)CC2)cc1 ZINC000036311822 569759774 /nfs/dbraw/zinc/75/97/74/569759774.db2.gz LXZVRQKKHWQTHC-AREMUKBSSA-N 1 2 463.622 5.262 50 0 JKAALO Cc1ccc(NC(=O)[C@H](C2CCCC2)[NH+]2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)cc1F ZINC000036312067 569759862 /nfs/dbraw/zinc/75/98/62/569759862.db2.gz KQMSNHDVLXLZLC-QHCPKHFHSA-N 1 2 492.422 5.396 50 0 JKAALO Cc1ccc(NC(=O)[C@@H](C2CCCC2)[NH+]2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)cc1F ZINC000036312066 569759873 /nfs/dbraw/zinc/75/98/73/569759873.db2.gz KQMSNHDVLXLZLC-HSZRJFAPSA-N 1 2 492.422 5.396 50 0 JKAALO O[C@@H](COc1ccccc1)C[N@H+](Cc1ccco1)Cc1c(-c2ccccc2)noc1N1CCCCC1 ZINC000036312983 569760424 /nfs/dbraw/zinc/76/04/24/569760424.db2.gz LBNWLWUIVGUAPX-XMMPIXPASA-N 1 2 487.600 5.367 50 0 JKAALO O[C@@H](COc1ccccc1)C[N@@H+](Cc1ccco1)Cc1c(-c2ccccc2)noc1N1CCCCC1 ZINC000036312983 569760425 /nfs/dbraw/zinc/76/04/25/569760425.db2.gz LBNWLWUIVGUAPX-XMMPIXPASA-N 1 2 487.600 5.367 50 0 JKAALO Cc1cccc2c(C(=O)N3CCN(c4cccc[nH+]4)CC3)cc(-c3cccc(Br)c3)nc12 ZINC000100524212 569763526 /nfs/dbraw/zinc/76/35/26/569763526.db2.gz HFZXNGJLLMICAA-UHFFFAOYSA-N 1 2 487.401 5.330 50 0 JKAALO Cc1ccc(C2=NN(C(=O)C[N@@H+]3CCc4ccccc4C3)[C@H](c3ccccc3Cl)C2)cc1C ZINC000036340980 569764229 /nfs/dbraw/zinc/76/42/29/569764229.db2.gz UKCHZIAJAVBFGX-MHZLTWQESA-N 1 2 458.005 5.693 50 0 JKAALO Cc1ccc(C2=NN(C(=O)C[N@H+]3CCc4ccccc4C3)[C@H](c3ccccc3Cl)C2)cc1C ZINC000036340980 569764230 /nfs/dbraw/zinc/76/42/30/569764230.db2.gz UKCHZIAJAVBFGX-MHZLTWQESA-N 1 2 458.005 5.693 50 0 JKAALO COc1ccc([C@@H]2CC(c3ccccc3Cl)=NN2C(=O)C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000036341188 569764370 /nfs/dbraw/zinc/76/43/70/569764370.db2.gz XYKXRAUOICBENE-SANMLTNESA-N 1 2 459.977 5.085 50 0 JKAALO COc1ccc([C@@H]2CC(c3ccccc3Cl)=NN2C(=O)C[N@H+]2CCc3ccccc3C2)cc1 ZINC000036341188 569764371 /nfs/dbraw/zinc/76/43/71/569764371.db2.gz XYKXRAUOICBENE-SANMLTNESA-N 1 2 459.977 5.085 50 0 JKAALO Cc1ccc(C)c(C2=NN(C(=O)C[N@@H+]3CCc4ccccc4C3)[C@H](c3ccccc3Cl)C2)c1 ZINC000036343884 569766555 /nfs/dbraw/zinc/76/65/55/569766555.db2.gz ZJLXGVMXURNVQH-MHZLTWQESA-N 1 2 458.005 5.693 50 0 JKAALO Cc1ccc(C)c(C2=NN(C(=O)C[N@H+]3CCc4ccccc4C3)[C@H](c3ccccc3Cl)C2)c1 ZINC000036343884 569766556 /nfs/dbraw/zinc/76/65/56/569766556.db2.gz ZJLXGVMXURNVQH-MHZLTWQESA-N 1 2 458.005 5.693 50 0 JKAALO CCCC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036346168 569769014 /nfs/dbraw/zinc/76/90/14/569769014.db2.gz JKQDLLZYIAKIRI-RUZDIDTESA-N 1 2 473.617 6.428 50 0 JKAALO CCCC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036346168 569769015 /nfs/dbraw/zinc/76/90/15/569769015.db2.gz JKQDLLZYIAKIRI-RUZDIDTESA-N 1 2 473.617 6.428 50 0 JKAALO CCOC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036346181 569769020 /nfs/dbraw/zinc/76/90/20/569769020.db2.gz XTNJIUQHIOOWQW-XMMPIXPASA-N 1 2 475.589 5.274 50 0 JKAALO CCOC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036346181 569769021 /nfs/dbraw/zinc/76/90/21/569769021.db2.gz XTNJIUQHIOOWQW-XMMPIXPASA-N 1 2 475.589 5.274 50 0 JKAALO Cc1nn(-c2ccccc2)c(Oc2cccc(F)c2)c1C[N@@H+](Cc1ccco1)C[C@@H](O)COC(C)C ZINC000036346272 569769488 /nfs/dbraw/zinc/76/94/88/569769488.db2.gz RVOQDOIRXXNXMG-XMMPIXPASA-N 1 2 493.579 5.493 50 0 JKAALO Cc1nn(-c2ccccc2)c(Oc2cccc(F)c2)c1C[N@H+](Cc1ccco1)C[C@@H](O)COC(C)C ZINC000036346272 569769489 /nfs/dbraw/zinc/76/94/89/569769489.db2.gz RVOQDOIRXXNXMG-XMMPIXPASA-N 1 2 493.579 5.493 50 0 JKAALO CCCC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1 ZINC000036346269 569769527 /nfs/dbraw/zinc/76/95/27/569769527.db2.gz GXHJQCPMNQEUFX-DEOSSOPVSA-N 1 2 477.580 6.258 50 0 JKAALO CCCC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1 ZINC000036346269 569769528 /nfs/dbraw/zinc/76/95/28/569769528.db2.gz GXHJQCPMNQEUFX-DEOSSOPVSA-N 1 2 477.580 6.258 50 0 JKAALO Clc1ccc([C@@H]2c3cccn3CCC[N@H+]2Cc2cccc(Oc3ccccc3)c2)cc1Cl ZINC000036347481 569771052 /nfs/dbraw/zinc/77/10/52/569771052.db2.gz LRNDRYQNIBOTPM-HHHXNRCGSA-N 1 2 463.408 7.583 50 0 JKAALO Clc1ccc([C@@H]2c3cccn3CCC[N@@H+]2Cc2cccc(Oc3ccccc3)c2)cc1Cl ZINC000036347481 569771053 /nfs/dbraw/zinc/77/10/53/569771053.db2.gz LRNDRYQNIBOTPM-HHHXNRCGSA-N 1 2 463.408 7.583 50 0 JKAALO FC(F)(F)c1cccc(C[N@@H+]2CCCn3cccc3[C@@H]2c2cccc(Oc3ccccc3)c2)c1 ZINC000036347892 569771062 /nfs/dbraw/zinc/77/10/62/569771062.db2.gz RDLCFMSXSBWDKV-MHZLTWQESA-N 1 2 462.515 7.295 50 0 JKAALO FC(F)(F)c1cccc(C[N@H+]2CCCn3cccc3[C@@H]2c2cccc(Oc3ccccc3)c2)c1 ZINC000036347892 569771063 /nfs/dbraw/zinc/77/10/63/569771063.db2.gz RDLCFMSXSBWDKV-MHZLTWQESA-N 1 2 462.515 7.295 50 0 JKAALO COc1ccc([C@@H]2c3cccn3CCC[N@H+]2Cc2cccc(C(F)(F)F)c2)c(OC)c1OC ZINC000036348541 569771089 /nfs/dbraw/zinc/77/10/89/569771089.db2.gz XDDOSRASMUOEKC-JOCHJYFZSA-N 1 2 460.496 5.528 50 0 JKAALO COc1ccc([C@@H]2c3cccn3CCC[N@@H+]2Cc2cccc(C(F)(F)F)c2)c(OC)c1OC ZINC000036348541 569771090 /nfs/dbraw/zinc/77/10/90/569771090.db2.gz XDDOSRASMUOEKC-JOCHJYFZSA-N 1 2 460.496 5.528 50 0 JKAALO C[C@H](c1nnc(SCc2nccn2Cc2ccccc2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000036393250 569774681 /nfs/dbraw/zinc/77/46/81/569774681.db2.gz IPMZHBCWRFPXDL-QGZVFWFLSA-N 1 2 453.015 5.080 50 0 JKAALO C[C@@H](C(=O)Nc1cc(Cl)ccc1Cl)[NH+]1CCC(c2nc3cc(Cl)ccc3o2)CC1 ZINC000036398295 569775291 /nfs/dbraw/zinc/77/52/91/569775291.db2.gz WXGBGTZXJQUTMK-LBPRGKRZSA-N 1 2 452.769 5.995 50 0 JKAALO COc1ccc(-c2cc(C(F)F)nc(N3CC[NH+](Cc4ccc(F)cc4Cl)CC3)n2)cc1OC ZINC000036614166 569778181 /nfs/dbraw/zinc/77/81/81/569778181.db2.gz WFFQDAXPVVWTMU-UHFFFAOYSA-N 1 2 492.929 5.213 50 0 JKAALO O=C(c1c[nH]c2ccccc12)[C@@H](O)[C@@H](c1ccc(Cl)cc1)[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000101016606 569779422 /nfs/dbraw/zinc/77/94/22/569779422.db2.gz AGNKGRUZCMNMIR-VPUSJEBWSA-N 1 2 494.422 5.582 50 0 JKAALO C[C@H]1CN(c2cc(Oc3ccc(Cl)cc3)ncn2)CC[N@@H+]1Cc1cccc(C(F)(F)F)c1 ZINC000037356556 569783522 /nfs/dbraw/zinc/78/35/22/569783522.db2.gz PLSFSFPWOZYLQQ-INIZCTEOSA-N 1 2 462.903 5.652 50 0 JKAALO C[C@H]1CN(c2cc(Oc3ccc(Cl)cc3)ncn2)CC[N@H+]1Cc1cccc(C(F)(F)F)c1 ZINC000037356556 569783523 /nfs/dbraw/zinc/78/35/23/569783523.db2.gz PLSFSFPWOZYLQQ-INIZCTEOSA-N 1 2 462.903 5.652 50 0 JKAALO CCc1cccc2c([C@H](CC(=O)NCC[NH+]3CCOCC3)c3ccc(Cl)c(Cl)c3)c[nH]c21 ZINC000037380643 569785013 /nfs/dbraw/zinc/78/50/13/569785013.db2.gz WIOJEDCXGHKJFO-HXUWFJFHSA-N 1 2 474.432 5.008 50 0 JKAALO O=C(c1ccco1)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000037384758 569785831 /nfs/dbraw/zinc/78/58/31/569785831.db2.gz YEQMFLMAIFRYJT-UHFFFAOYSA-N 1 2 496.998 5.873 50 0 JKAALO CCC(=O)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000037384748 569785861 /nfs/dbraw/zinc/78/58/61/569785861.db2.gz VKRBFWJUQQYVTB-UHFFFAOYSA-N 1 2 458.993 5.376 50 0 JKAALO CCC[C@@H](C(=O)Nc1ccc(OC)c(OC)c1)n1c(Cc2ccc(F)cc2)[nH+]c2cc(C)c(C)cc21 ZINC000037397320 569786637 /nfs/dbraw/zinc/78/66/37/569786637.db2.gz OXRLJKVIMUZMJS-DEOSSOPVSA-N 1 2 489.591 6.380 50 0 JKAALO COc1ccc(CCNC(=O)CCn2c(Cc3ccc(F)cc3)[nH+]c3cc(C)c(C)cc32)cc1OC ZINC000037397012 569786723 /nfs/dbraw/zinc/78/67/23/569786723.db2.gz PCGFIRFQCHKLRU-UHFFFAOYSA-N 1 2 489.591 5.149 50 0 JKAALO Cc1cc2[nH+]c(Cc3ccc(F)cc3)n([C@@H](C)C(=O)N3CCN(c4ccccc4F)CC3)c2cc1C ZINC000037397374 569786829 /nfs/dbraw/zinc/78/68/29/569786829.db2.gz AKICKFUYUZCANZ-NRFANRHFSA-N 1 2 488.582 5.432 50 0 JKAALO Cc1cc2[nH+]c(Cc3ccccc3F)n(Cc3ccc(C(=O)NCc4ccccn4)cc3)c2cc1C ZINC000037398673 569787393 /nfs/dbraw/zinc/78/73/93/569787393.db2.gz QFXGSUSUZCIXOA-UHFFFAOYSA-N 1 2 478.571 5.756 50 0 JKAALO Cc1cc2[nH+]c(Cc3ccc(Cl)cc3Cl)n(CCC(=O)NCc3ccncc3)c2cc1C ZINC000037399004 569787494 /nfs/dbraw/zinc/78/74/94/569787494.db2.gz LXGZCZRGYDAHEZ-UHFFFAOYSA-N 1 2 467.400 5.652 50 0 JKAALO Cc1ccc(-c2nc3sc4cc(C)ccc4n3c2C[NH+]2CCN(C(=O)NC(C)(C)C)CC2)cc1 ZINC000037399129 569787609 /nfs/dbraw/zinc/78/76/09/569787609.db2.gz NCZWAIDZUOUFSZ-UHFFFAOYSA-N 1 2 475.662 5.459 50 0 JKAALO Cc1nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c(Cc2c(F)cccc2Cl)c(C)[nH+]1 ZINC000037399092 569787633 /nfs/dbraw/zinc/78/76/33/569787633.db2.gz ABZAJPIAKZYDHD-UHFFFAOYSA-N 1 2 473.379 5.093 50 0 JKAALO COc1cccc(-c2nc3sc4cc(C)ccc4n3c2C[NH+]2CCN(C(=O)CC(C)(C)C)CC2)c1 ZINC000037399409 569787688 /nfs/dbraw/zinc/78/76/88/569787688.db2.gz SEHYXQNZXBMLBM-UHFFFAOYSA-N 1 2 490.673 5.613 50 0 JKAALO O=C(C1CCC1)N1CC[NH+](Cc2c(-c3ccccc3)nc3sc4cc(Cl)ccc4n23)CC1 ZINC000037399475 569787740 /nfs/dbraw/zinc/78/77/40/569787740.db2.gz FQQCSMAFXZQIBI-UHFFFAOYSA-N 1 2 465.022 5.314 50 0 JKAALO O=C(c1ccco1)N1CC[NH+](Cc2c(-c3ccccc3)nc3sc4cc(Cl)ccc4n23)CC1 ZINC000037399307 569787754 /nfs/dbraw/zinc/78/77/54/569787754.db2.gz UICKXLGTMMSZCI-UHFFFAOYSA-N 1 2 476.989 5.420 50 0 JKAALO FC(F)(F)c1cccc([C@H]2c3cccn3CCC[N@H+]2Cc2cccc(Oc3ccccc3)c2)c1 ZINC000037522257 569792893 /nfs/dbraw/zinc/79/28/93/569792893.db2.gz UWGLMPJMIAFJBZ-MHZLTWQESA-N 1 2 462.515 7.295 50 0 JKAALO FC(F)(F)c1cccc([C@H]2c3cccn3CCC[N@@H+]2Cc2cccc(Oc3ccccc3)c2)c1 ZINC000037522257 569792894 /nfs/dbraw/zinc/79/28/94/569792894.db2.gz UWGLMPJMIAFJBZ-MHZLTWQESA-N 1 2 462.515 7.295 50 0 JKAALO O=S(=O)(c1ccc(Cl)cc1)N(c1ccccc1)C1CC[NH+](Cc2c(F)cccc2F)CC1 ZINC000037570684 569795911 /nfs/dbraw/zinc/79/59/11/569795911.db2.gz VYYUMBDPEWTBHW-UHFFFAOYSA-N 1 2 476.976 5.478 50 0 JKAALO Cc1ccc(S(=O)(=O)N(c2ccc(F)cc2)C2CC[NH+](Cc3ccc(F)cc3F)CC2)cc1 ZINC000037587458 569796721 /nfs/dbraw/zinc/79/67/21/569796721.db2.gz ZKGCOWUVPCUOSZ-UHFFFAOYSA-N 1 2 474.548 5.272 50 0 JKAALO O=S(=O)(c1ccc(Cl)cc1)N(c1ccc(F)cc1)C1CC[NH+](Cc2cccc(F)c2F)CC1 ZINC000037588144 569796838 /nfs/dbraw/zinc/79/68/38/569796838.db2.gz NGEAAZSVEFVFEP-UHFFFAOYSA-N 1 2 494.966 5.617 50 0 JKAALO Cc1sc(NC(=O)c2cccs2)c([C@@H](c2ccc(C(C)C)cc2)[NH+]2CCOCC2)c1C ZINC000038546101 569802653 /nfs/dbraw/zinc/80/26/53/569802653.db2.gz ULPNCLBTKNCEEG-HSZRJFAPSA-N 1 2 454.661 6.224 50 0 JKAALO CCOc1ccc([C@H](c2c(C)c(C)sc2NC(=O)c2cccs2)[NH+]2CCOCC2)cc1 ZINC000038546096 569802710 /nfs/dbraw/zinc/80/27/10/569802710.db2.gz XXOLVHPZBOKNJS-JOCHJYFZSA-N 1 2 456.633 5.499 50 0 JKAALO CCOc1ccc([C@H](c2c(NC(=O)c3ccco3)sc3c2CCCC3)[NH+]2CCOCC2)cc1 ZINC000038546205 569802737 /nfs/dbraw/zinc/80/27/37/569802737.db2.gz RVZDCKWQDOIWSE-XMMPIXPASA-N 1 2 466.603 5.293 50 0 JKAALO CC(C)c1ccc([C@H](c2c(NC(=O)c3ccco3)sc3c2CCCC3)[NH+]2CCN(C)CC2)cc1 ZINC000038546516 569803189 /nfs/dbraw/zinc/80/31/89/569803189.db2.gz XWCGCZMIOHKZHN-AREMUKBSSA-N 1 2 477.674 5.932 50 0 JKAALO CCOC(=O)N1CC[NH+]([C@@H](c2cc(CC)sc2NC(=O)c2ccco2)c2ccc(C)cc2)CC1 ZINC000038546614 569803375 /nfs/dbraw/zinc/80/33/75/569803375.db2.gz IUXWKESUSLQIFK-HSZRJFAPSA-N 1 2 481.618 5.328 50 0 JKAALO CCOC(=O)N1CC[NH+]([C@@H](c2c3c(sc2NC(=O)c2ccco2)CCCC3)c2ccccc2)CC1 ZINC000038546621 569803428 /nfs/dbraw/zinc/80/34/28/569803428.db2.gz DZJLWKFSMLLWJH-XMMPIXPASA-N 1 2 493.629 5.336 50 0 JKAALO O=C(Nc1sc2c(c1[C@H](c1cccnc1)[NH+]1CCN(c3ccccc3)CC1)CCCC2)c1ccco1 ZINC000038546633 569803512 /nfs/dbraw/zinc/80/35/12/569803512.db2.gz KZOBETIHPZDHER-MHZLTWQESA-N 1 2 498.652 5.779 50 0 JKAALO O=C(Nc1sc2c(c1[C@@H](c1cccnc1)[NH+]1CCN(c3ccccn3)CC1)CCCC2)c1ccco1 ZINC000038546641 569803567 /nfs/dbraw/zinc/80/35/67/569803567.db2.gz XIBZUJSGMJXXPT-AREMUKBSSA-N 1 2 499.640 5.174 50 0 JKAALO CCOC(=O)N1CC[NH+]([C@@H](c2c(C)c(C)sc2NC(=O)c2cccs2)c2ccc(C)cc2)CC1 ZINC000038546821 569803760 /nfs/dbraw/zinc/80/37/60/569803760.db2.gz ZIVOFTNDFNEJOF-HSZRJFAPSA-N 1 2 497.686 5.851 50 0 JKAALO O=C(Nc1sc2c(c1[C@@H](Nc1cccc[nH+]1)c1ccc(C(F)(F)F)cc1)CCCC2)c1ccco1 ZINC000038547411 569803824 /nfs/dbraw/zinc/80/38/24/569803824.db2.gz VPVNLDVJCBATIP-QHCPKHFHSA-N 1 2 497.542 7.088 50 0 JKAALO CCc1cc([C@@H](Nc2cccc[nH+]2)c2cccc(OC)c2OC)c(NC(=O)c2ccccc2)s1 ZINC000038547073 569803834 /nfs/dbraw/zinc/80/38/34/569803834.db2.gz XWUYSKDTPCLUJM-DEOSSOPVSA-N 1 2 473.598 6.177 50 0 JKAALO COc1cccc([C@@H](Nc2cccc[nH+]2)c2c3c(sc2NC(=O)c2ccccc2)CCCC3)c1 ZINC000038547476 569803926 /nfs/dbraw/zinc/80/39/26/569803926.db2.gz LQSAUEUDOBWZPS-AREMUKBSSA-N 1 2 469.610 6.484 50 0 JKAALO COc1ccc([C@@H](Nc2cccc[nH+]2)c2c(C)c(C)sc2NC(=O)c2ccco2)c(OC)c1 ZINC000038547672 569804347 /nfs/dbraw/zinc/80/43/47/569804347.db2.gz SNMZGOMQYOOLCT-HSZRJFAPSA-N 1 2 463.559 5.824 50 0 JKAALO CCc1cc([C@H](Nc2cccc[nH+]2)c2ccc(C(F)(F)F)cc2)c(NC(=O)c2ccco2)s1 ZINC000038547826 569804419 /nfs/dbraw/zinc/80/44/19/569804419.db2.gz TXTZOPXOTIVLJQ-OAQYLSRUSA-N 1 2 471.504 6.771 50 0 JKAALO CCc1cc([C@@H](Nc2cccc[nH+]2)c2ccc(OC)cc2OC)c(NC(=O)c2ccco2)s1 ZINC000038547913 569804523 /nfs/dbraw/zinc/80/45/23/569804523.db2.gz PXQZIFGVDWVGNL-QHCPKHFHSA-N 1 2 463.559 5.770 50 0 JKAALO CC(C)c1ccc([C@H](Nc2cccc[nH+]2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)cc1 ZINC000038550650 569804889 /nfs/dbraw/zinc/80/48/89/569804889.db2.gz QJNIIAAYMKHARJ-SANMLTNESA-N 1 2 471.626 7.192 50 0 JKAALO COc1ccc([C@H](Nc2cccc[nH+]2)c2cc(C)sc2NC(=O)c2ccccc2)c(OC)c1 ZINC000038550585 569804965 /nfs/dbraw/zinc/80/49/65/569804965.db2.gz CIKFNAOYWIZKFD-DEOSSOPVSA-N 1 2 459.571 5.923 50 0 JKAALO COc1cccc([C@H](Nc2cccc[nH+]2)c2cc(C)sc2NC(=O)c2ccccc2)c1OC ZINC000038550589 569804969 /nfs/dbraw/zinc/80/49/69/569804969.db2.gz FQMURCXCLLOSFQ-QHCPKHFHSA-N 1 2 459.571 5.923 50 0 JKAALO COc1ccc([C@H](Nc2cccc[nH+]2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)cc1 ZINC000038550603 569805035 /nfs/dbraw/zinc/80/50/35/569805035.db2.gz UUVARTLIRKNMTE-DEOSSOPVSA-N 1 2 459.571 6.077 50 0 JKAALO O=C(C[N@H+]1Cc2ccccc2O[C@H](c2ccccc2F)C1)N1CCC[C@@H]1c1nc2cc(F)ccc2[nH]1 ZINC000039516004 569810185 /nfs/dbraw/zinc/81/01/85/569810185.db2.gz QMVAWGWAQABMGF-RSXGOPAZSA-N 1 2 488.538 5.141 50 0 JKAALO O=C(C[N@@H+]1Cc2ccccc2O[C@H](c2ccccc2F)C1)N1CCC[C@@H]1c1nc2cc(F)ccc2[nH]1 ZINC000039516004 569810186 /nfs/dbraw/zinc/81/01/86/569810186.db2.gz QMVAWGWAQABMGF-RSXGOPAZSA-N 1 2 488.538 5.141 50 0 JKAALO Cc1ccc(NC(=O)Cn2c(C[NH+]3CCCCC3)nc3scc(-c4cccs4)c3c2=O)cc1 ZINC000039983786 569812952 /nfs/dbraw/zinc/81/29/52/569812952.db2.gz ODMNWEXGESNAAN-UHFFFAOYSA-N 1 2 478.643 5.120 50 0 JKAALO C[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000040001143 569813481 /nfs/dbraw/zinc/81/34/81/569813481.db2.gz OVOQBZSBYVAXCR-JZLODUJNSA-N 1 2 451.920 5.017 50 0 JKAALO Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)NC[C@H](c1c(F)cccc1Cl)[NH+]1CCCC1 ZINC000040090750 569815931 /nfs/dbraw/zinc/81/59/31/569815931.db2.gz YZJYRMRQMHMCML-QGZVFWFLSA-N 1 2 466.022 5.401 50 0 JKAALO CN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)C(=O)c1ccc(SCc2cn3ccccc3[nH+]2)cc1 ZINC000040135662 569817440 /nfs/dbraw/zinc/81/74/40/569817440.db2.gz IXCSJQHZRDPEJA-UHFFFAOYSA-N 1 2 499.615 5.861 50 0 JKAALO Cc1cccc(-n2cc(-c3ccccc3)c3c2ncnc3NC[C@@H](c2cccs2)[NH+]2CCOCC2)c1 ZINC000041098033 569837751 /nfs/dbraw/zinc/83/77/51/569837751.db2.gz YWVUAXVCVMNBFF-VWLOTQADSA-N 1 2 495.652 5.943 50 0 JKAALO CC(C)c1ccc(NC(=O)[C@H](c2ccc3c(c2)OCO3)[NH+](Cc2ccccc2)Cc2ccccc2)cc1 ZINC000049629683 569849978 /nfs/dbraw/zinc/84/99/78/569849978.db2.gz HXOBZKZIRBDFNA-HKBQPEDESA-N 1 2 492.619 6.921 50 0 JKAALO 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569863035 /nfs/dbraw/zinc/86/30/35/569863035.db2.gz YBTASYSZWGVCAL-MGNHSKJGSA-N 1 2 478.721 6.431 50 0 JKAALO Cc1ccc2[nH]c(CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)[nH+]c2c1 ZINC000118915774 569863078 /nfs/dbraw/zinc/86/30/78/569863078.db2.gz PNDIQIYGAYXTNR-KDZANLDASA-N 1 2 462.722 7.460 50 0 JKAALO Cc1ccc2[nH+]c(CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)[nH]c2c1 ZINC000118915774 569863079 /nfs/dbraw/zinc/86/30/79/569863079.db2.gz PNDIQIYGAYXTNR-KDZANLDASA-N 1 2 462.722 7.460 50 0 JKAALO COC(=O)CN1C(c2cccc(OC)c2)=[NH+]c2ccc(Br)cc2[C@H]1c1ccccc1 ZINC000170602105 569872784 /nfs/dbraw/zinc/87/27/84/569872784.db2.gz JOFCWWQPICBVIA-HSZRJFAPSA-N 1 2 465.347 5.114 50 0 JKAALO CC(C)n1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2c1nc[nH+]c2N ZINC000205928292 569874575 /nfs/dbraw/zinc/87/45/75/569874575.db2.gz CYORWDWRQMVGHN-UHFFFAOYSA-N 1 2 473.434 5.458 50 0 in-vitro JKAALO S=c1n(C[N@@H+]2CCC[C@H]3CCCC[C@H]32)nc(COc2ccc(Cl)cc2)n1-c1ccccc1 ZINC000229995409 570043152 /nfs/dbraw/zinc/04/31/52/570043152.db2.gz XTCKMVDFPPOYMU-AUSIDOKSSA-N 1 2 469.054 6.248 50 0 JKAALO S=c1n(C[N@H+]2CCC[C@H]3CCCC[C@H]32)nc(COc2ccc(Cl)cc2)n1-c1ccccc1 ZINC000229995409 570043154 /nfs/dbraw/zinc/04/31/54/570043154.db2.gz XTCKMVDFPPOYMU-AUSIDOKSSA-N 1 2 469.054 6.248 50 0 JKAALO CCCC[C@H](CC)C(=O)N1CCCN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CC1 ZINC000245327049 570065145 /nfs/dbraw/zinc/06/51/45/570065145.db2.gz IAXOWSNOGCMTFE-KDYSTLNUSA-N 1 2 499.696 5.112 50 0 JKAALO CCCC[C@H](CC)C(=O)N1CCCN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CC1 ZINC000245327049 570065146 /nfs/dbraw/zinc/06/51/46/570065146.db2.gz IAXOWSNOGCMTFE-KDYSTLNUSA-N 1 2 499.696 5.112 50 0 JKAALO Cc1cc(N2CCC(C)CC2)[nH+]c2ccc(NC(=O)CCC(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)cc12 ZINC000250964528 570079262 /nfs/dbraw/zinc/07/92/62/570079262.db2.gz NNOVERHKIUWLQK-ZILOHOTNSA-N 1 2 464.654 5.439 50 0 JKAALO Cc1ccc2[nH]c(CC[C@H](C)[C@@H]3CC[C@@H]4[C@@H]5CC[C@@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)[nH+]c2c1 ZINC000253614984 570104884 /nfs/dbraw/zinc/10/48/84/570104884.db2.gz PNDIQIYGAYXTNR-PZHLBKOISA-N 1 2 462.722 7.460 50 0 JKAALO Cc1ccc2[nH+]c(CC[C@H](C)[C@@H]3CC[C@@H]4[C@@H]5CC[C@@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)[nH]c2c1 ZINC000253614984 570104887 /nfs/dbraw/zinc/10/48/87/570104887.db2.gz PNDIQIYGAYXTNR-PZHLBKOISA-N 1 2 462.722 7.460 50 0 JKAALO Cc1ccc2[nH]c(CC[C@H](C)[C@@H]3CC[C@@H]4[C@@H]5CC[C@@H]6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C)[nH+]c2c1 ZINC000253615103 570104992 /nfs/dbraw/zinc/10/49/92/570104992.db2.gz YBTASYSZWGVCAL-NZCRBADDSA-N 1 2 478.721 6.431 50 0 JKAALO Cc1ccc2[nH+]c(CC[C@H](C)[C@@H]3CC[C@@H]4[C@@H]5CC[C@@H]6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@@]43C)[nH]c2c1 ZINC000253615103 570104994 /nfs/dbraw/zinc/10/49/94/570104994.db2.gz YBTASYSZWGVCAL-NZCRBADDSA-N 1 2 478.721 6.431 50 0 JKAALO FC(F)(F)c1cc(Cl)c2c([C@H]3[NH2+]CCS3)nc(-c3c(Cl)cccc3Cl)n2c1 ZINC000263640063 570174000 /nfs/dbraw/zinc/17/40/00/570174000.db2.gz VPCZCJAWJIUEOY-INIZCTEOSA-N 1 2 452.716 6.315 50 0 JKAALO Cc1[nH+]c2ccccc2n1CCC(=O)N1CCC(c2nc(C(F)(F)F)ncc2-c2ccccc2)CC1 ZINC000299776311 570176176 /nfs/dbraw/zinc/17/61/76/570176176.db2.gz JPPAHKBSQNHRFP-UHFFFAOYSA-N 1 2 493.533 5.617 50 0 JKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)c3cccs3)c2cc1OC ZINC000001060289 194012317 /nfs/dbraw/zinc/01/23/17/194012317.db2.gz XINMGBHRFIRQAL-UHFFFAOYSA-N 1 2 464.543 5.174 50 0 biogenic JKAALO COc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccc(C(C)C)cc2)c(OC)c1 ZINC000001068718 194015430 /nfs/dbraw/zinc/01/54/30/194015430.db2.gz OVWLJSYUUFCFEU-MHZLTWQESA-N 1 2 482.584 6.105 50 0 JKAALO CSc1ccc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000001079751 194019927 /nfs/dbraw/zinc/01/99/27/194019927.db2.gz VEAVEGKUPMNALI-VWLOTQADSA-N 1 2 454.599 6.303 50 0 JKAALO COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3[nH+]c4ccccc4n32)c1 ZINC000001080661 194020322 /nfs/dbraw/zinc/02/03/22/194020322.db2.gz HGMADZIWYMMLAI-SANMLTNESA-N 1 2 468.557 5.598 50 0 JKAALO CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OC[C@@H](O)Cn3c(C)[nH+]c4ccccc43)cc21 ZINC000001156650 194052976 /nfs/dbraw/zinc/05/29/76/194052976.db2.gz PKCMWMWYYBOANC-QHCPKHFHSA-N 1 2 497.595 5.273 50 0 JKAALO COc1ccc(C(=O)Nc2sc(C)c(C)c2[C@@H](c2cccc(OC)c2)[NH+]2CCOCC2)cc1 ZINC000001236167 194077916 /nfs/dbraw/zinc/07/79/16/194077916.db2.gz FTDARUOVJPQIQX-XMMPIXPASA-N 1 2 466.603 5.056 50 0 JKAALO CCc1ccc(-c2cc(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)c3ccccc3n2)cc1 ZINC000001469215 194124978 /nfs/dbraw/zinc/12/49/78/194124978.db2.gz VXMAGQDKWFSIBO-DHZHZOJOSA-N 1 2 461.609 5.935 50 0 JKAALO COc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3Nc2ccc(OC)c(OC)c2)cc1 ZINC000001447642 194122954 /nfs/dbraw/zinc/12/29/54/194122954.db2.gz MBZPGSIELNAVEB-UHFFFAOYSA-N 1 2 452.514 5.857 50 0 JKAALO CCOC(=O)c1c[nH+]c2ccc(OC)cc2c1Nc1ccc(OCc2ccccc2Cl)cc1 ZINC000001772998 194137193 /nfs/dbraw/zinc/13/71/93/194137193.db2.gz VLAPQDIOIDIUDX-UHFFFAOYSA-N 1 2 462.933 6.396 50 0 JKAALO CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@H](c2cccs2)N1c1ccc([NH+](CC)CC)cc1 ZINC000001901532 194153971 /nfs/dbraw/zinc/15/39/71/194153971.db2.gz NIDSJGVWQZMTCD-XMMPIXPASA-N 1 2 483.037 6.150 50 0 JKAALO Cc1ccc(Cn2c3ccccc3[nH+]c2NCc2nc3ccccc3n2Cc2ccccc2)cc1 ZINC000002910049 194168867 /nfs/dbraw/zinc/16/88/67/194168867.db2.gz GQRGSVCLXIQNIR-UHFFFAOYSA-N 1 2 457.581 6.403 50 0 JKAALO CCCCCCNc1nc(Nc2ccc(I)cc2C)nc(N2CCCC2)[nH+]1 ZINC000002924958 194170888 /nfs/dbraw/zinc/17/08/88/194170888.db2.gz HPKJOKPYTOYMAZ-UHFFFAOYSA-N 1 2 480.398 5.121 50 0 JKAALO CCc1ccc(Sc2cc(C(=O)NCCC[N@@H+](CC)c3ccccc3)c3ccccc3n2)cc1 ZINC000002941374 194174887 /nfs/dbraw/zinc/17/48/87/194174887.db2.gz WUCFEHDPTDRFTJ-UHFFFAOYSA-N 1 2 469.654 6.595 50 0 JKAALO CCc1ccc(Sc2cc(C(=O)NCCC[N@H+](CC)c3ccccc3)c3ccccc3n2)cc1 ZINC000002941374 194174890 /nfs/dbraw/zinc/17/48/90/194174890.db2.gz WUCFEHDPTDRFTJ-UHFFFAOYSA-N 1 2 469.654 6.595 50 0 JKAALO Cc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3Nc2ccc(C(C)C)cc2)cc1Cl ZINC000002974966 194190555 /nfs/dbraw/zinc/19/05/55/194190555.db2.gz JTPCTRMHGDMVCB-UHFFFAOYSA-N 1 2 452.989 7.916 50 0 JKAALO O=C(c1cc(Sc2cccc(Cl)c2)nc2ccccc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000003010149 194203535 /nfs/dbraw/zinc/20/35/35/194203535.db2.gz DWXLAXSGGDBBLN-UHFFFAOYSA-N 1 2 460.990 5.397 50 0 JKAALO CC[N@H+](CCCNC(=O)c1ccc(Sc2ccc(C)cc2)c(NC(C)=O)c1)c1cccc(C)c1 ZINC000003049189 194218320 /nfs/dbraw/zinc/21/83/20/194218320.db2.gz MVSNJQPRAMVLRC-UHFFFAOYSA-N 1 2 475.658 6.059 50 0 JKAALO CC[N@@H+](CCCNC(=O)c1ccc(Sc2ccc(C)cc2)c(NC(C)=O)c1)c1cccc(C)c1 ZINC000003049189 194218322 /nfs/dbraw/zinc/21/83/22/194218322.db2.gz MVSNJQPRAMVLRC-UHFFFAOYSA-N 1 2 475.658 6.059 50 0 JKAALO Cc1[nH+]c2ccccc2n1C[C@H](O)Cn1c2ccc(C)cc2c(-c2ccccc2)c1-c1ccccc1 ZINC000003183352 194235613 /nfs/dbraw/zinc/23/56/13/194235613.db2.gz PSDRVKUJCIMHDA-SANMLTNESA-N 1 2 471.604 7.003 50 0 JKAALO FC(F)(F)c1cnc(NCC[NH+]2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(Cl)c1 ZINC000003116674 194227801 /nfs/dbraw/zinc/22/78/01/194227801.db2.gz BWOKWOMHIXHUPW-UHFFFAOYSA-N 1 2 488.263 5.055 50 0 JKAALO Cc1ccccc1-n1c(=S)n(C[NH+]2CCC(Cc3ccccc3)CC2)nc1-c1cccnc1 ZINC000003246186 194250236 /nfs/dbraw/zinc/25/02/36/194250236.db2.gz PGILHVMWTHSLCJ-UHFFFAOYSA-N 1 2 455.631 5.686 50 0 JKAALO CCCCn1c(SCC(=O)Nc2cc3oc4ccccc4c3cc2OC)nnc1[C@H](CC)[NH+](C)C ZINC000003349114 194295120 /nfs/dbraw/zinc/29/51/20/194295120.db2.gz AKBBKPXFHKZEQE-FQEVSTJZSA-N 1 2 495.649 5.730 50 0 JKAALO C[C@H](c1nnc(SCC(=O)N(Cc2ccccc2)C(C)(C)C)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000003376246 194307940 /nfs/dbraw/zinc/30/79/40/194307940.db2.gz FONXCHOSEZXRHA-GOSISDBHSA-N 1 2 486.085 5.463 50 0 JKAALO C[C@H](c1nnc(SCC(=O)c2ccc(Br)cc2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000003379608 194309359 /nfs/dbraw/zinc/30/93/59/194309359.db2.gz MNXUBJORNLSLLI-CYBMUJFWSA-N 1 2 479.831 5.281 50 0 JKAALO Cc1ccc2c(C[N@H+](C)CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc(=O)oc2c1C ZINC000003382388 194309868 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483.641 5.644 50 0 JKAALO CC[C@H](C)c1ccccc1NC(=O)[C@H](C)Sc1nnc(C[NH+]2CCCCC2)n1-c1ccc(F)cc1 ZINC000009881582 195009619 /nfs/dbraw/zinc/00/96/19/195009619.db2.gz KWHZXGXAAWCVFL-PMACEKPBSA-N 1 2 495.668 6.025 50 0 JKAALO Cn1cc[nH+]c1[C@@H](NC(=O)CCCOc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 ZINC000009955246 195035931 /nfs/dbraw/zinc/03/59/31/195035931.db2.gz FBNRITOYFGTXSG-FQEVSTJZSA-N 1 2 452.769 5.445 50 0 JKAALO C[N@H+](CC(=O)Nc1cccnc1Cl)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 ZINC000009963495 195040397 /nfs/dbraw/zinc/04/03/97/195040397.db2.gz BEDDLEDVOMGFGJ-UHFFFAOYSA-N 1 2 466.372 5.312 50 0 JKAALO C[N@@H+](CC(=O)Nc1cccnc1Cl)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 ZINC000009963495 195040400 /nfs/dbraw/zinc/04/04/00/195040400.db2.gz BEDDLEDVOMGFGJ-UHFFFAOYSA-N 1 2 466.372 5.312 50 0 JKAALO COc1ccc(C)cc1NC(=O)[C@@H]([NH2+]Cc1c(C)nn(-c2ccccc2)c1C)c1ccccc1 ZINC000012611851 195054097 /nfs/dbraw/zinc/05/40/97/195054097.db2.gz BAPHRMRARANNJJ-MHZLTWQESA-N 1 2 454.574 5.276 50 0 JKAALO O=S(=O)(c1ccccc1)c1cnc2ccc(Cl)cc2c1N1CC[NH+](Cc2ccccc2)CC1 ZINC000009969315 195042518 /nfs/dbraw/zinc/04/25/18/195042518.db2.gz IGBDYQFJDBZDFY-UHFFFAOYSA-N 1 2 478.017 5.043 50 0 JKAALO O=C(c1ccccc1SCc1cn2ccccc2[nH+]1)N1CCC[C@@H](c2nc3ccccc3s2)C1 ZINC000012628992 195061146 /nfs/dbraw/zinc/06/11/46/195061146.db2.gz CXUVEFXDIJUKEV-LJQANCHMSA-N 1 2 484.650 6.256 50 0 JKAALO CC[C@H](c1nnc(SCc2cc3ccccc3nc2Cl)n1Cc1ccccc1)[NH+](C)C ZINC000012683185 195085081 /nfs/dbraw/zinc/08/50/81/195085081.db2.gz KNBAXBSOPCBTJO-OAQYLSRUSA-N 1 2 452.027 5.833 50 0 JKAALO CC[C@H](c1nnc(SCC(=O)c2cc3cc(Cl)ccc3o2)n1Cc1ccccc1)[NH+](C)C ZINC000012749833 195104965 /nfs/dbraw/zinc/10/49/65/195104965.db2.gz KGEJEQOVSQLMOP-LJQANCHMSA-N 1 2 469.010 5.714 50 0 JKAALO CCCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1C[N@H+](C)[C@@H](c1ccccc1)c1ccc(F)cc1 ZINC000012767204 195114569 /nfs/dbraw/zinc/11/45/69/195114569.db2.gz OMTOYRNYHNATSX-MHZLTWQESA-N 1 2 494.636 5.057 50 0 JKAALO CCCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1C[N@@H+](C)[C@@H](c1ccccc1)c1ccc(F)cc1 ZINC000012767204 195114572 /nfs/dbraw/zinc/11/45/72/195114572.db2.gz OMTOYRNYHNATSX-MHZLTWQESA-N 1 2 494.636 5.057 50 0 JKAALO CCOc1cc2c(cc1C[NH2+][C@@H](C)c1nc(=O)c3c(-c4cccs4)csc3[nH]1)O[C@@H](C)C2 ZINC000012769832 195116610 /nfs/dbraw/zinc/11/66/10/195116610.db2.gz CZXNSCWUBBGTJO-KBPBESRZSA-N 1 2 467.616 5.286 50 0 JKAALO COc1ccc(C[N@H+](Cc2nnc(C(=O)Nc3ccc(F)cc3)s2)[C@@H](C)Cc2cccs2)cc1 ZINC000012779100 195122925 /nfs/dbraw/zinc/12/29/25/195122925.db2.gz LKCXGKLMBDIJGO-KRWDZBQOSA-N 1 2 496.633 5.633 50 0 JKAALO COc1ccc(C[N@@H+](Cc2nnc(C(=O)Nc3ccc(F)cc3)s2)[C@@H](C)Cc2cccs2)cc1 ZINC000012779100 195122927 /nfs/dbraw/zinc/12/29/27/195122927.db2.gz LKCXGKLMBDIJGO-KRWDZBQOSA-N 1 2 496.633 5.633 50 0 JKAALO O=C(CSc1nnc(-c2sc3ccccc3c2Cl)o1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000012787449 195129171 /nfs/dbraw/zinc/12/91/71/195129171.db2.gz XOMNQLOECSZHNS-UHFFFAOYSA-N 1 2 485.034 5.041 50 0 JKAALO O=C(C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Nc1ccc(Br)cc1Cl ZINC000012788896 195130187 /nfs/dbraw/zinc/13/01/87/195130187.db2.gz NKTFKXKPKWRGQD-GOSISDBHSA-N 1 2 465.775 5.039 50 0 JKAALO O=C(C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Nc1ccc(Br)cc1Cl ZINC000012788896 195130190 /nfs/dbraw/zinc/13/01/90/195130190.db2.gz NKTFKXKPKWRGQD-GOSISDBHSA-N 1 2 465.775 5.039 50 0 JKAALO O=C(C[NH+]1CCC(C(=O)Nc2ccccc2)CC1)N1N=C(c2cc3ccccc3o2)C[C@@H]1c1ccco1 ZINC000012805185 195140957 /nfs/dbraw/zinc/14/09/57/195140957.db2.gz IQUUGPLHAAUBAH-XMMPIXPASA-N 1 2 496.567 5.054 50 0 JKAALO Cc1occc1-c1nnc(Sc2nc(C[NH+]3CCC(C)CC3)nc3sc(C)c(C)c32)n1C ZINC000012812352 195144835 /nfs/dbraw/zinc/14/48/35/195144835.db2.gz BQMVZEMYWXPHDY-UHFFFAOYSA-N 1 2 468.652 5.388 50 0 JKAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@H+](CC(=O)Nc1ccccc1C(C)C)CC2 ZINC000012866357 195161513 /nfs/dbraw/zinc/16/15/13/195161513.db2.gz DNEOCAJPNIHDAU-AREMUKBSSA-N 1 2 450.604 5.475 50 0 JKAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@@H+](CC(=O)Nc1ccccc1C(C)C)CC2 ZINC000012866357 195161516 /nfs/dbraw/zinc/16/15/16/195161516.db2.gz DNEOCAJPNIHDAU-AREMUKBSSA-N 1 2 450.604 5.475 50 0 JKAALO O=C(C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Nc1c(Cl)cccc1C(F)(F)F ZINC000012868859 195162766 /nfs/dbraw/zinc/16/27/66/195162766.db2.gz ISFQXYPOBIXOKF-QGZVFWFLSA-N 1 2 454.876 5.296 50 0 JKAALO O=C(C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Nc1c(Cl)cccc1C(F)(F)F ZINC000012868859 195162769 /nfs/dbraw/zinc/16/27/69/195162769.db2.gz ISFQXYPOBIXOKF-QGZVFWFLSA-N 1 2 454.876 5.296 50 0 JKAALO c1coc(-c2nc(CSc3nnc(C[NH+]4CCCCC4)n3Cc3ccccc3)cs2)c1 ZINC000012874832 195165479 /nfs/dbraw/zinc/16/54/79/195165479.db2.gz GZWSPMOISAYBOM-UHFFFAOYSA-N 1 2 451.621 5.321 50 0 JKAALO Cc1c2c(cc3c(-c4ccccc4)cc(=O)oc13)C[N@@H+](CC(c1ccccc1)c1ccccc1)CO2 ZINC000020610369 195183634 /nfs/dbraw/zinc/18/36/34/195183634.db2.gz WMIYITVRBWVXBY-UHFFFAOYSA-N 1 2 473.572 6.752 50 0 biogenic JKAALO Cc1c2c(cc3c(-c4ccccc4)cc(=O)oc13)C[N@H+](CC(c1ccccc1)c1ccccc1)CO2 ZINC000020610369 195183636 /nfs/dbraw/zinc/18/36/36/195183636.db2.gz WMIYITVRBWVXBY-UHFFFAOYSA-N 1 2 473.572 6.752 50 0 biogenic JKAALO Cc1oc2c(cc3c(C)c(CCC(=O)Nc4ccc(C[NH+]5CCOCC5)cc4)c(=O)oc3c2C)c1C ZINC000020624101 195190766 /nfs/dbraw/zinc/19/07/66/195190766.db2.gz UBZIPKPZSJLVDZ-UHFFFAOYSA-N 1 2 488.584 5.176 50 0 JKAALO CCOc1ccc2c(c1)[C@H](N(CC[NH+]1CCOCC1)C(=S)Nc1cc(C)cc(C)c1)CC(C)(C)O2 ZINC000020725670 195207331 /nfs/dbraw/zinc/20/73/31/195207331.db2.gz PZYBJSDQFPWBON-RUZDIDTESA-N 1 2 497.705 5.336 50 0 JKAALO C[C@H](c1cc2ccccc2o1)N(CCC[NH+]1CCOCC1)C(=S)Nc1ccc(Cl)cc1 ZINC000020729304 195209242 /nfs/dbraw/zinc/20/92/42/195209242.db2.gz GURPHACJYLNPGW-GOSISDBHSA-N 1 2 458.027 5.569 50 0 JKAALO C[C@H](c1cc2ccccc2o1)N(CCC[NH+]1CCOCC1)C(=S)Nc1ccc(F)c(Cl)c1 ZINC000020729207 195209329 /nfs/dbraw/zinc/20/93/29/195209329.db2.gz GBKCQGZASWPUIU-QGZVFWFLSA-N 1 2 476.017 5.708 50 0 JKAALO CCc1ccc(NC(=S)N(CCC[NH+]2CCOCC2)[C@H](C)c2cc3ccccc3o2)cc1 ZINC000020729169 195209336 /nfs/dbraw/zinc/20/93/36/195209336.db2.gz AGTVLUPHFGRNAV-HXUWFJFHSA-N 1 2 451.636 5.478 50 0 JKAALO COc1cccc2cc([C@H](C)N(CCC[NH+]3CCOCC3)C(=S)Nc3cc(F)cc(F)c3)oc21 ZINC000020730092 195209608 /nfs/dbraw/zinc/20/96/08/195209608.db2.gz HPJDHEILLYWCCP-KRWDZBQOSA-N 1 2 489.588 5.202 50 0 JKAALO COc1cccc2cc([C@H](C)N(CCC[NH+]3CCOCC3)C(=S)Nc3cccc(SC)c3)oc21 ZINC000020730075 195209642 /nfs/dbraw/zinc/20/96/42/195209642.db2.gz YJJDYHRSDABCMV-IBGZPJMESA-N 1 2 499.702 5.646 50 0 JKAALO C[C@H](c1cc2ccccc2o1)N(CCC[NH+]1CCOCC1)C(=S)Nc1cc(F)cc(F)c1 ZINC000020729584 195209662 /nfs/dbraw/zinc/20/96/62/195209662.db2.gz XPHFOQQCFHJPCY-QGZVFWFLSA-N 1 2 459.562 5.193 50 0 JKAALO COc1cc(NC(=O)C[N@@H+]2CCc3c4c(sc3[C@H]2c2ccccc2OC)CCCC4)cc(OC)c1 ZINC000020920949 195248077 /nfs/dbraw/zinc/24/80/77/195248077.db2.gz FEQHOAHAMAZLSL-HHHXNRCGSA-N 1 2 492.641 5.239 50 0 JKAALO COc1cc(NC(=O)C[N@H+]2CCc3c4c(sc3[C@H]2c2ccccc2OC)CCCC4)cc(OC)c1 ZINC000020920949 195248080 /nfs/dbraw/zinc/24/80/80/195248080.db2.gz FEQHOAHAMAZLSL-HHHXNRCGSA-N 1 2 492.641 5.239 50 0 JKAALO CCc1c(C)sc2c1CC[N@H+](CC(=O)Nc1sc(C)cc1C(=O)OC)[C@@H]2c1ccccc1 ZINC000021045670 195271492 /nfs/dbraw/zinc/27/14/92/195271492.db2.gz OMTXTIKIZBTYDN-JOCHJYFZSA-N 1 2 468.644 5.362 50 0 JKAALO CCc1c(C)sc2c1CC[N@@H+](CC(=O)Nc1sc(C)cc1C(=O)OC)[C@@H]2c1ccccc1 ZINC000021045670 195271494 /nfs/dbraw/zinc/27/14/94/195271494.db2.gz OMTXTIKIZBTYDN-JOCHJYFZSA-N 1 2 468.644 5.362 50 0 JKAALO CCc1c(C)sc2c1CC[N@H+](CC(=O)Nc1sc(C)cc1C(=O)OC)[C@H]2c1ccccc1 ZINC000021045674 195271686 /nfs/dbraw/zinc/27/16/86/195271686.db2.gz OMTXTIKIZBTYDN-QFIPXVFZSA-N 1 2 468.644 5.362 50 0 JKAALO CCc1c(C)sc2c1CC[N@@H+](CC(=O)Nc1sc(C)cc1C(=O)OC)[C@H]2c1ccccc1 ZINC000021045674 195271688 /nfs/dbraw/zinc/27/16/88/195271688.db2.gz OMTXTIKIZBTYDN-QFIPXVFZSA-N 1 2 468.644 5.362 50 0 JKAALO Cc1oc(-c2ccc(C(=O)Nc3ccc(C)cc3C)cc2)nc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000021093984 195275314 /nfs/dbraw/zinc/27/53/14/195275314.db2.gz IFPACFVTLOFSPT-UHFFFAOYSA-N 1 2 480.612 5.841 50 0 JKAALO Cc1ccc(-c2noc(CCC(=O)Nc3ccc(CCc4[nH]c5ccccc5[nH+]4)cc3)n2)cc1 ZINC000021152196 195283195 /nfs/dbraw/zinc/28/31/95/195283195.db2.gz AFUMPVFXYQKSOV-UHFFFAOYSA-N 1 2 451.530 5.278 50 0 JKAALO COc1ccc2c(c1)CCc1c(C(=O)Nc3ccc(CCc4[nH]c5ccccc5[nH+]4)cc3)n[nH]c1-2 ZINC000021152205 195283313 /nfs/dbraw/zinc/28/33/13/195283313.db2.gz IILGQAMXZRMVPI-UHFFFAOYSA-N 1 2 463.541 5.098 50 0 JKAALO O=C(NCCC1=CCCCC1)C1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2F)CC1 ZINC000021158723 195285677 /nfs/dbraw/zinc/28/56/77/195285677.db2.gz RLUUKMFCSQQAJC-UHFFFAOYSA-N 1 2 460.597 5.447 50 0 JKAALO Cc1ccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NCc3cccc(Cl)c3)CC2)cc1 ZINC000021159283 195285785 /nfs/dbraw/zinc/28/57/85/195285785.db2.gz KPKKVDRLMYADCK-UHFFFAOYSA-N 1 2 473.020 5.579 50 0 JKAALO Cc1ccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NCCC3=CCCCC3)CC2)cc1 ZINC000021159450 195286174 /nfs/dbraw/zinc/28/61/74/195286174.db2.gz SMKHWSASEAUKJK-UHFFFAOYSA-N 1 2 456.634 5.616 50 0 JKAALO Cc1ccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)N[C@H](C)CCc3ccccc3)CC2)cc1 ZINC000021159461 195286212 /nfs/dbraw/zinc/28/62/12/195286212.db2.gz RKRRQRCGCSNQLU-XMMPIXPASA-N 1 2 480.656 5.747 50 0 JKAALO Cc1ccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NCc3ccccc3Cl)CC2)cc1 ZINC000021159300 195286272 /nfs/dbraw/zinc/28/62/72/195286272.db2.gz VBQKKWLLDLSTML-UHFFFAOYSA-N 1 2 473.020 5.579 50 0 JKAALO Cc1ccc(C)c(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NCCCc3ccccc3)CC2)c1 ZINC000021159610 195286293 /nfs/dbraw/zinc/28/62/93/195286293.db2.gz LUYGSKAZEZKVGV-UHFFFAOYSA-N 1 2 480.656 5.667 50 0 JKAALO Cc1ccc(C)c(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NC[C@@H](C)c3ccccc3)CC2)c1 ZINC000021159682 195286552 /nfs/dbraw/zinc/28/65/52/195286552.db2.gz OGCKLAOSTSKHRF-XMMPIXPASA-N 1 2 480.656 5.838 50 0 JKAALO CC(=O)Nc1ccc(NC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3cc(C)ccc3C)CC2)cc1 ZINC000021159742 195286642 /nfs/dbraw/zinc/28/66/42/195286642.db2.gz KFGSXKNKUIJGTO-UHFFFAOYSA-N 1 2 495.627 5.515 50 0 JKAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)NCc2ccccc2Cl)CC1 ZINC000021160097 195287006 /nfs/dbraw/zinc/28/70/06/195287006.db2.gz CWITYFJXFHTWQR-UHFFFAOYSA-N 1 2 473.020 5.579 50 0 JKAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)NCc2ccc(F)cc2)CC1 ZINC000021160233 195287080 /nfs/dbraw/zinc/28/70/80/195287080.db2.gz KULCZJAWABIGNU-UHFFFAOYSA-N 1 2 456.565 5.065 50 0 JKAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)N[C@@H](C)CCc2ccccc2)CC1 ZINC000021160314 195287088 /nfs/dbraw/zinc/28/70/88/195287088.db2.gz XNQXFMMZUFLTNL-DEOSSOPVSA-N 1 2 480.656 5.747 50 0 JKAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)NCc2cccc(Cl)c2)CC1 ZINC000021160063 195287101 /nfs/dbraw/zinc/28/71/01/195287101.db2.gz GZPMACGUEAIJCN-UHFFFAOYSA-N 1 2 473.020 5.579 50 0 JKAALO Cc1ccc(CNC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3ccccc3C)CC2)cc1 ZINC000021160146 195287182 /nfs/dbraw/zinc/28/71/82/195287182.db2.gz UBVODBKJUCKMAT-UHFFFAOYSA-N 1 2 452.602 5.234 50 0 JKAALO C[C@H](CCc1ccccc1)NC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000021162025 195287698 /nfs/dbraw/zinc/28/76/98/195287698.db2.gz NCANFVQTECTNLC-JOCHJYFZSA-N 1 2 484.619 5.578 50 0 JKAALO C[C@H](NC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1)c1ccccc1 ZINC000021162376 195287807 /nfs/dbraw/zinc/28/78/07/195287807.db2.gz RRNVMPICUUGWGN-FQEVSTJZSA-N 1 2 456.565 5.318 50 0 JKAALO O=C(NCc1cccc(Cl)c1)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021162319 195287854 /nfs/dbraw/zinc/28/78/54/195287854.db2.gz HAAUDSVNURVVFA-UHFFFAOYSA-N 1 2 476.983 5.410 50 0 JKAALO O=C(Nc1ccc(F)cc1Cl)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021162860 195288120 /nfs/dbraw/zinc/28/81/20/195288120.db2.gz FATDVAUMPAXYTQ-UHFFFAOYSA-N 1 2 480.946 5.871 50 0 JKAALO CCc1cccc(NC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3cccc(F)c3)CC2)c1 ZINC000021162761 195288142 /nfs/dbraw/zinc/28/81/42/195288142.db2.gz ZGMREWSKYZCYBC-UHFFFAOYSA-N 1 2 456.565 5.641 50 0 JKAALO Cc1ccc(NC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3cccc(F)c3)CC2)c(Cl)c1 ZINC000021162793 195288221 /nfs/dbraw/zinc/28/82/21/195288221.db2.gz RDVYSPQTFQAYBV-UHFFFAOYSA-N 1 2 476.983 6.041 50 0 JKAALO C[C@@H](CNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2F)CC1)c1ccccc1 ZINC000021162510 195288266 /nfs/dbraw/zinc/28/82/66/195288266.db2.gz CZVKUSFVWYEOMI-NRFANRHFSA-N 1 2 470.592 5.360 50 0 JKAALO Cc1ccc(Cl)cc1NC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021162901 195288272 /nfs/dbraw/zinc/28/82/72/195288272.db2.gz LTQGCNDGWXOLHK-UHFFFAOYSA-N 1 2 476.983 6.041 50 0 JKAALO O=C(Nc1cccc(C(F)(F)F)c1)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021162888 195288337 /nfs/dbraw/zinc/28/83/37/195288337.db2.gz GLOLDELZAAOIOG-UHFFFAOYSA-N 1 2 496.508 6.098 50 0 JKAALO O=C(Nc1ccc(Cl)cc1)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021162935 195288350 /nfs/dbraw/zinc/28/83/50/195288350.db2.gz QDVDVXDSBPBULJ-UHFFFAOYSA-N 1 2 462.956 5.732 50 0 JKAALO O=C(N[C@H]1CCCc2ccccc21)C1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2F)CC1 ZINC000021162614 195288412 /nfs/dbraw/zinc/28/84/12/195288412.db2.gz KECFSMUZPGDLKD-SANMLTNESA-N 1 2 482.603 5.634 50 0 JKAALO CCc1ccc(CNC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3ccccc3C)CC2)cc1 ZINC000021163020 195288505 /nfs/dbraw/zinc/28/85/05/195288505.db2.gz TWMGMCBMYHSDAZ-UHFFFAOYSA-N 1 2 466.629 5.488 50 0 JKAALO CCOc1ccc(C(=O)[C@H](C)Sc2nnc([C@H](CC)[NH+](C)C)n2Cc2ccccc2)cc1 ZINC000021328236 195294463 /nfs/dbraw/zinc/29/44/63/195294463.db2.gz AYGVOJQSBBPHSX-AVRDEDQJSA-N 1 2 452.624 5.101 50 0 JKAALO CCOc1ccc(C(=O)[C@@H](C)Sc2nnc([C@H](CC)[NH+](C)C)n2Cc2ccccc2)cc1 ZINC000021328231 195294500 /nfs/dbraw/zinc/29/45/00/195294500.db2.gz AYGVOJQSBBPHSX-GCJKJVERSA-N 1 2 452.624 5.101 50 0 JKAALO FC(F)(F)c1cccc(-n2c(SCC[NH+]3CCOCC3)nnc2-c2ccccc2Cl)c1 ZINC000021371465 195300472 /nfs/dbraw/zinc/30/04/72/195300472.db2.gz DRVSUQBRLWODRX-UHFFFAOYSA-N 1 2 468.932 5.031 50 0 JKAALO Cc1ccc(Nc2cc(N3CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)[nH+]c(C)n2)cc1 ZINC000021795346 195322096 /nfs/dbraw/zinc/32/20/96/195322096.db2.gz WBBIOMCMJNKICS-UHFFFAOYSA-N 1 2 470.499 5.210 50 0 JKAALO CCc1ccc(NC(=O)Nc2ccc(Nc3cc(Nc4ccc(C)cc4)[nH+]c(C)n3)cc2)cc1 ZINC000021795661 195322448 /nfs/dbraw/zinc/32/24/48/195322448.db2.gz HNDYMMOEZPYRHT-UHFFFAOYSA-N 1 2 452.562 6.787 50 0 JKAALO CCc1ccc(NC(=O)Nc2ccc(Nc3cc(Nc4ccc(C)cc4)nc(C)[nH+]3)cc2)cc1 ZINC000021795661 195322451 /nfs/dbraw/zinc/32/24/51/195322451.db2.gz HNDYMMOEZPYRHT-UHFFFAOYSA-N 1 2 452.562 6.787 50 0 JKAALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)Nc4cccc(C)c4C)cc3)nc(C)[nH+]2)cc1 ZINC000021795669 195322548 /nfs/dbraw/zinc/32/25/48/195322548.db2.gz HNKHBRBTYZHGFB-UHFFFAOYSA-N 1 2 452.562 6.841 50 0 JKAALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)Nc4cccc(C)c4C)cc3)[nH+]c(C)n2)cc1 ZINC000021795669 195322550 /nfs/dbraw/zinc/32/25/50/195322550.db2.gz HNKHBRBTYZHGFB-UHFFFAOYSA-N 1 2 452.562 6.841 50 0 JKAALO COc1ccccc1NC(=O)Nc1ccc(Nc2cc(Nc3ccc(C)cc3)[nH+]c(C)n2)cc1 ZINC000021795665 195322606 /nfs/dbraw/zinc/32/26/06/195322606.db2.gz OQAVRPIDABUCJY-UHFFFAOYSA-N 1 2 454.534 6.233 50 0 JKAALO COc1ccccc1NC(=O)Nc1ccc(Nc2cc(Nc3ccc(C)cc3)nc(C)[nH+]2)cc1 ZINC000021795665 195322608 /nfs/dbraw/zinc/32/26/08/195322608.db2.gz OQAVRPIDABUCJY-UHFFFAOYSA-N 1 2 454.534 6.233 50 0 JKAALO COc1ccccc1C(=O)Nc1ccc2[nH]c(C)c([C@H](Nc3cccc[nH+]3)c3ccccn3)c2c1 ZINC000021805876 195323663 /nfs/dbraw/zinc/32/36/63/195323663.db2.gz KWMZUUXNJLMQKW-HHHXNRCGSA-N 1 2 463.541 5.729 50 0 JKAALO COc1ccc(C(=O)Nc2ccc3[nH]c(C)c([C@H](Nc4cccc[nH+]4)c4ccccn4)c3c2)cc1 ZINC000021805906 195323667 /nfs/dbraw/zinc/32/36/67/195323667.db2.gz POZRXECZNCOCSK-HHHXNRCGSA-N 1 2 463.541 5.729 50 0 JKAALO COc1ccccc1C(=O)Nc1ccc2[nH]c(C)c([C@@H](Nc3cccc[nH+]3)c3ccccn3)c2c1 ZINC000021805873 195323737 /nfs/dbraw/zinc/32/37/37/195323737.db2.gz KWMZUUXNJLMQKW-MHZLTWQESA-N 1 2 463.541 5.729 50 0 JKAALO Cc1[nH]c2ccc(NC(=O)c3ccc(Cl)cc3)cc2c1[C@@H](c1ccccn1)[NH+]1CCOCC1 ZINC000021805947 195323795 /nfs/dbraw/zinc/32/37/95/195323795.db2.gz DAMQZPVGROFRBS-RUZDIDTESA-N 1 2 460.965 5.199 50 0 JKAALO Cc1onc(-c2ccccc2)c1-c1nnc(C[N@@H+](C)[C@H](c2ccccc2)c2ccc(F)cc2)o1 ZINC000057836194 195360675 /nfs/dbraw/zinc/36/06/75/195360675.db2.gz RLQJYSDBYHRZND-AREMUKBSSA-N 1 2 454.505 6.061 50 0 JKAALO Cc1onc(-c2ccccc2)c1-c1nnc(C[N@H+](C)[C@H](c2ccccc2)c2ccc(F)cc2)o1 ZINC000057836194 195360679 /nfs/dbraw/zinc/36/06/79/195360679.db2.gz RLQJYSDBYHRZND-AREMUKBSSA-N 1 2 454.505 6.061 50 0 JKAALO Cc1nn(Cc2ccc(C)cc2)c(Cl)c1C(=O)NC[C@@H](c1c(F)cccc1Cl)[NH+](C)C ZINC000058143329 195366942 /nfs/dbraw/zinc/36/69/42/195366942.db2.gz COFLIFLEQOJYJE-IBGZPJMESA-N 1 2 463.384 5.027 50 0 JKAALO CC(C)N(C(=O)C[NH+]1CCN(c2ccccc2Cl)CC1)c1ccc(Nc2ccccc2)cc1 ZINC000058160408 195368662 /nfs/dbraw/zinc/36/86/62/195368662.db2.gz KMYOBJWVWHIYEM-UHFFFAOYSA-N 1 2 463.025 5.647 50 0 JKAALO C[NH+]1CCN(C(=O)c2c(NC(=O)c3cccc(Cl)c3)sc3c2CC[C@@H](C(C)(C)C)C3)CC1 ZINC000058185154 195372646 /nfs/dbraw/zinc/37/26/46/195372646.db2.gz VHOKDFBNXWEYMN-QGZVFWFLSA-N 1 2 474.070 5.192 50 0 JKAALO CC[N@H+](CCCNC(=O)c1cnn(-c2ccc(C(F)(F)F)cn2)c1C(C)C)c1ccccc1 ZINC000058734108 195380156 /nfs/dbraw/zinc/38/01/56/195380156.db2.gz NZOOXEIBLKWLQY-UHFFFAOYSA-N 1 2 459.516 5.056 50 0 JKAALO CC[N@@H+](CCCNC(=O)c1cnn(-c2ccc(C(F)(F)F)cn2)c1C(C)C)c1ccccc1 ZINC000058734108 195380158 /nfs/dbraw/zinc/38/01/58/195380158.db2.gz NZOOXEIBLKWLQY-UHFFFAOYSA-N 1 2 459.516 5.056 50 0 JKAALO Cc1ccsc1[C@H]1c2c(C)nn(-c3ccccc3)c2[NH+]=C2N(Cc3ccccc3)c3ccccc3N21 ZINC000021548908 195314324 /nfs/dbraw/zinc/31/43/24/195314324.db2.gz JRGLNRODHPRJBX-HHHXNRCGSA-N 1 2 487.632 7.168 50 0 JKAALO Cc1ccsc1[C@@H]1c2c(C)nn(-c3ccccc3)c2[NH+]=C2N(Cc3ccccc3)c3ccccc3N21 ZINC000021548907 195314390 /nfs/dbraw/zinc/31/43/90/195314390.db2.gz JRGLNRODHPRJBX-MHZLTWQESA-N 1 2 487.632 7.168 50 0 JKAALO Cc1cccn2cc(-c3ccc(C)c(NS(=O)(=O)c4ccc(Br)cc4)c3)[nH+]c12 ZINC000021783433 195321025 /nfs/dbraw/zinc/32/10/25/195321025.db2.gz QVNNPBPKPZMGCY-UHFFFAOYSA-N 1 2 456.365 5.181 50 0 JKAALO C[C@H]1CCc2c(sc3c2CSC(C(=O)NCC[NH+]2CCN(c4cccc(Cl)c4)CC2)=C3)C1 ZINC000063563111 195432190 /nfs/dbraw/zinc/43/21/90/195432190.db2.gz ITUKJBASZQVETN-KRWDZBQOSA-N 1 2 488.122 5.052 50 0 JKAALO Cc1cn2c(C[NH+]3CCN(C(=O)c4ccccc4Cl)CC3)c(-c3ccc(Cl)cc3)nc2s1 ZINC000096279256 130022673 /nfs/dbraw/zinc/02/26/73/130022673.db2.gz PPXFTWVLGVWKRU-UHFFFAOYSA-N 1 2 485.440 5.636 50 0 JKAALO Cc1ccc(Oc2nc(N3CCC(C)CC3)nc3c2C[N@H+](Cc2ccc(C(F)(F)F)cc2)CC3)cc1 ZINC000096281830 130028751 /nfs/dbraw/zinc/02/87/51/130028751.db2.gz BGGDMSBFLZCNQZ-UHFFFAOYSA-N 1 2 496.577 6.391 50 0 JKAALO Cc1ccc(Oc2nc(N3CCC(C)CC3)nc3c2C[N@@H+](Cc2ccc(C(F)(F)F)cc2)CC3)cc1 ZINC000096281830 130028756 /nfs/dbraw/zinc/02/87/56/130028756.db2.gz BGGDMSBFLZCNQZ-UHFFFAOYSA-N 1 2 496.577 6.391 50 0 JKAALO Cc1ccsc1C[N@@H+]1CCc2nc(N3CCC(C)CC3)nc(Oc3ccc(F)cc3F)c2C1 ZINC000096281821 130028766 /nfs/dbraw/zinc/02/87/66/130028766.db2.gz QDKAMDPDIGYOBQ-UHFFFAOYSA-N 1 2 470.589 5.712 50 0 JKAALO Cc1ccsc1C[N@H+]1CCc2nc(N3CCC(C)CC3)nc(Oc3ccc(F)cc3F)c2C1 ZINC000096281821 130028770 /nfs/dbraw/zinc/02/87/70/130028770.db2.gz QDKAMDPDIGYOBQ-UHFFFAOYSA-N 1 2 470.589 5.712 50 0 JKAALO Cc1cccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)c5ccco5)CC4)n3c2)c1 ZINC000096288261 130031999 /nfs/dbraw/zinc/03/19/99/130031999.db2.gz SEYVWNBNYHVXMO-UHFFFAOYSA-N 1 2 476.580 5.528 50 0 JKAALO Cc1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)c(C[NH+]4CCN(C(=O)C5CCC5)CC4)n3c2)c1 ZINC000096288507 130032608 /nfs/dbraw/zinc/03/26/08/130032608.db2.gz DUJPVZCOFFAGPJ-UHFFFAOYSA-N 1 2 499.058 6.074 50 0 JKAALO Cc1cccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(C(=O)C5CC5)CC4)n3c2)c1 ZINC000096289764 130037032 /nfs/dbraw/zinc/03/70/32/130037032.db2.gz NQKMWFIEZWCUBU-UHFFFAOYSA-N 1 2 468.576 5.170 50 0 JKAALO CCC(=O)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cccc(Cl)c4)cn32)CC1 ZINC000096294107 130048941 /nfs/dbraw/zinc/04/89/41/130048941.db2.gz LEWSLGSRVKPCFY-UHFFFAOYSA-N 1 2 493.438 6.029 50 0 JKAALO CCc1[nH+]c(C(C)C)nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c1Cc1ccccc1F ZINC000096316799 130059591 /nfs/dbraw/zinc/05/95/91/130059591.db2.gz OGEXBSJEXRWCMR-UHFFFAOYSA-N 1 2 481.015 5.508 50 0 JKAALO CCc1[nH+]c([C@@H](C)CC)nc(N2CCN(C(=O)c3cccs3)CC2)c1Cc1ccc(F)cc1 ZINC000096316938 130059899 /nfs/dbraw/zinc/05/98/99/130059899.db2.gz LMJYSIMQWXZADU-SFHVURJKSA-N 1 2 466.626 5.306 50 0 JKAALO CC[C@@H](C)c1nc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c(Cc2ccccc2F)c(C)[nH+]1 ZINC000096317058 130059971 /nfs/dbraw/zinc/05/99/71/130059971.db2.gz MUWMCUGMGLIJIB-GOSISDBHSA-N 1 2 464.560 5.130 50 0 JKAALO Cc1cccc(Cc2c(C)[nH+]c(C3CC3)nc2N2CCN(C(=O)c3ccccc3Cl)CC2)c1 ZINC000096317264 130060825 /nfs/dbraw/zinc/06/08/25/130060825.db2.gz STXVXHPGSUDHEM-UHFFFAOYSA-N 1 2 461.009 5.177 50 0 JKAALO CC[C@H](C)c1nc(N2CCN(C(=O)C3CCC3)CC2)c(Cc2c(F)cccc2Cl)c(C)[nH+]1 ZINC000096317377 130060852 /nfs/dbraw/zinc/06/08/52/130060852.db2.gz PIJRQNNBIXDHNL-INIZCTEOSA-N 1 2 459.009 5.131 50 0 JKAALO CC[C@H](C)c1nc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c(Cc2c(F)cccc2Cl)c(C)[nH+]1 ZINC000096317365 130060891 /nfs/dbraw/zinc/06/08/91/130060891.db2.gz BIPFPXWTYXOQJX-KRWDZBQOSA-N 1 2 499.005 5.783 50 0 JKAALO CC[C@H](C)c1nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c(Cc2ccc(C)cc2)c(C)[nH+]1 ZINC000096317289 130060949 /nfs/dbraw/zinc/06/09/49/130060949.db2.gz XQDYUMWTBSVFNM-FQEVSTJZSA-N 1 2 477.052 5.814 50 0 JKAALO CC[C@@H](C)c1nc(N2CCN(C(=O)c3cccs3)CC2)c(Cc2c(F)cccc2Cl)c(C)[nH+]1 ZINC000096317372 130060957 /nfs/dbraw/zinc/06/09/57/130060957.db2.gz DXPQEQTZQFMHQW-MRXNPFEDSA-N 1 2 487.044 5.706 50 0 JKAALO CCc1[nH+]c(CC(C)C)nc(N2CCN(C(=O)CC(C)C)CC2)c1Cc1c(F)cccc1Cl ZINC000096317549 130061264 /nfs/dbraw/zinc/06/12/64/130061264.db2.gz SEQMCNYGUHIZBR-UHFFFAOYSA-N 1 2 475.052 5.316 50 0 JKAALO CC[C@@H](C)c1nc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c(Cc2cccc(C)c2)c(C)[nH+]1 ZINC000096317460 130061298 /nfs/dbraw/zinc/06/12/98/130061298.db2.gz WJCPICOLXQVYSZ-HXUWFJFHSA-N 1 2 460.597 5.299 50 0 JKAALO Cc1[nH+]c(CC(C)C)nc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1Cc1c(F)cccc1Cl ZINC000096317388 130061339 /nfs/dbraw/zinc/06/13/39/130061339.db2.gz DFKPPIAEPFECTL-UHFFFAOYSA-N 1 2 499.005 5.468 50 0 JKAALO Cc1[nH+]c(C2CC2)nc(N2CCN(C(=O)NC(C)(C)C)CC2)c1Cc1ccc(Cl)cc1Cl ZINC000096317620 130061691 /nfs/dbraw/zinc/06/16/91/130061691.db2.gz OBFPMSSPNQAUAO-UHFFFAOYSA-N 1 2 476.452 5.190 50 0 JKAALO CC[C@H](C)c1nc(N2CCN(C(=O)CC(C)C)CC2)c(Cc2ccc(Cl)cc2Cl)c(C)[nH+]1 ZINC000096317670 130062040 /nfs/dbraw/zinc/06/20/40/130062040.db2.gz LCCJQTHLSQUCNZ-KRWDZBQOSA-N 1 2 477.480 5.891 50 0 JKAALO Cc1ccc(-c2[nH+]c(-c3ccccc3)c(N)n2-c2sc(-c3ccccc3)nc2-c2ccccc2)cc1 ZINC000096346140 130074023 /nfs/dbraw/zinc/07/40/23/130074023.db2.gz ACBXUWNWFIZZHD-UHFFFAOYSA-N 1 2 484.628 7.887 50 0 JKAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@H]2c2ccccc2)CC1 ZINC000096399901 130077112 /nfs/dbraw/zinc/07/71/12/130077112.db2.gz DXRSYJAHPQMYFI-KOTZONKWSA-N 1 2 485.628 5.085 50 0 JKAALO COc1cccc(C[N@H+](Cc2nc(C(=O)NCc3ccccc3)co2)[C@@H](C)c2ccccc2)c1 ZINC000096481259 130099491 /nfs/dbraw/zinc/09/94/91/130099491.db2.gz WWNITLHTMIRSGH-NRFANRHFSA-N 1 2 455.558 5.377 50 0 JKAALO COc1cccc(C[N@@H+](Cc2nc(C(=O)NCc3ccccc3)co2)[C@@H](C)c2ccccc2)c1 ZINC000096481259 130099493 /nfs/dbraw/zinc/09/94/93/130099493.db2.gz WWNITLHTMIRSGH-NRFANRHFSA-N 1 2 455.558 5.377 50 0 JKAALO O=C(CSC1=[NH+][C@H](c2ccccc2)C2=C(N1)C(=Cc1ccccc1)CCC2)Nc1ccccc1 ZINC000102901895 130381267 /nfs/dbraw/zinc/38/12/67/130381267.db2.gz JGFDZTQPOZKIBO-RCUDSALRSA-N 1 2 465.622 6.580 50 0 JKAALO CC(C)(C)C(=O)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000022650389 518566870 /nfs/dbraw/zinc/56/68/70/518566870.db2.gz UMQDOIVNXYPHTD-QFIPXVFZSA-N 1 2 450.957 5.066 50 0 JKAALO CC(C)C(=O)N1CC[NH+](Cc2c(-c3ccccc3)nc3sc4cc(Cl)ccc4n23)CC1 ZINC000037399473 519472868 /nfs/dbraw/zinc/47/28/68/519472868.db2.gz ILIIMUAHZPYIDI-UHFFFAOYSA-N 1 2 453.011 5.170 50 0 JKAALO CC(=O)N(c1nc(CN2CC[NH+](Cc3nc4ccccc4s3)CC2)cs1)c1cccc(Cl)c1 ZINC000022781050 519476230 /nfs/dbraw/zinc/47/62/30/519476230.db2.gz XYOXLDXOGFQOGF-UHFFFAOYSA-N 1 2 498.077 5.409 50 0 JKAALO CC(C)C(=O)Nc1nc2cc(NC(=O)CCn3c4ccccc4[nH+]c3C3CCCCC3)ccc2s1 ZINC000033261516 519530477 /nfs/dbraw/zinc/53/04/77/519530477.db2.gz OEZLSTIBLQGRGR-UHFFFAOYSA-N 1 2 489.645 6.317 50 0 JKAALO CC(C)CCC(=O)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000022653284 519633621 /nfs/dbraw/zinc/63/36/21/519633621.db2.gz KZKYWACGNUAYPI-DEOSSOPVSA-N 1 2 464.984 5.457 50 0 JKAALO CC(C)NC(=O)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(C(F)(F)F)cc2)n1 ZINC000036072173 519718330 /nfs/dbraw/zinc/71/83/30/519718330.db2.gz HIBNKXKOAFIVGA-UHFFFAOYSA-N 1 2 484.522 5.558 50 0 JKAALO CC(C)NC(=O)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(C(F)(F)F)cc2)n1 ZINC000036072173 519718331 /nfs/dbraw/zinc/71/83/31/519718331.db2.gz HIBNKXKOAFIVGA-UHFFFAOYSA-N 1 2 484.522 5.558 50 0 JKAALO CC(C)c1cc(N(C)C2CCCCC2)nc(SCc2ccc(C(=O)NCC3CC3)cc2)[nH+]1 ZINC000036051541 519833005 /nfs/dbraw/zinc/83/30/05/519833005.db2.gz ZZLAPNLHKNAHJO-UHFFFAOYSA-N 1 2 452.668 5.801 50 0 JKAALO CC(C)c1ccc(S(=O)(=O)N2CC[NH+]([C@H](c3ccccc3)c3ccc(F)cc3)CC2)cc1 ZINC000023435694 519838623 /nfs/dbraw/zinc/83/86/23/519838623.db2.gz ZZKHCMPNSMNFSW-AREMUKBSSA-N 1 2 452.595 5.045 50 0 JKAALO CCCCC(=O)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000022660288 519908141 /nfs/dbraw/zinc/90/81/41/519908141.db2.gz UVWAINWAAGLYLI-QHCPKHFHSA-N 1 2 482.974 5.951 50 0 JKAALO CCOC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1 ZINC000036304743 520095710 /nfs/dbraw/zinc/09/57/10/520095710.db2.gz YWVOSPYCUDIGOJ-DEOSSOPVSA-N 1 2 475.589 5.274 50 0 JKAALO CCOC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1 ZINC000036304743 520095716 /nfs/dbraw/zinc/09/57/16/520095716.db2.gz YWVOSPYCUDIGOJ-DEOSSOPVSA-N 1 2 475.589 5.274 50 0 JKAALO CCOC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1 ZINC000036303683 520155633 /nfs/dbraw/zinc/15/56/33/520155633.db2.gz PTHOSGKHIQHMNC-HSZRJFAPSA-N 1 2 496.007 5.619 50 0 JKAALO CCOC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1 ZINC000036303683 520155639 /nfs/dbraw/zinc/15/56/39/520155639.db2.gz PTHOSGKHIQHMNC-HSZRJFAPSA-N 1 2 496.007 5.619 50 0 JKAALO CCOP(=O)(Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c[nH+]1)OCC ZINC000004198742 520241789 /nfs/dbraw/zinc/24/17/89/520241789.db2.gz FNSMDCRPGWSMDB-UHFFFAOYSA-N 1 2 460.514 6.489 50 0 JKAALO CCCCCOc1ccc([C@@H]2Nc3[nH+]c4ccccc4n3C(C)=C2C(=O)Nc2ccc(C)cc2C)cc1 ZINC000016638617 520256142 /nfs/dbraw/zinc/25/61/42/520256142.db2.gz FITXXABFNBMRPY-LJAQVGFWSA-N 1 2 494.639 7.259 50 0 JKAALO CCC[C@@H](C(=O)NCc1ccc(F)cc1)n1c2cc(C)c(C)cc2[nH+]c1Cc1ccc(F)cc1 ZINC000044854687 520589618 /nfs/dbraw/zinc/58/96/18/520589618.db2.gz QZWWNWRQNYEKOA-VWLOTQADSA-N 1 2 461.556 6.180 50 0 JKAALO CCOc1ccc(C[N@H+](Cc2nc(C(=O)NCc3cccnc3)co2)[C@H](C)c2ccccc2)cc1 ZINC000036063889 520967368 /nfs/dbraw/zinc/96/73/68/520967368.db2.gz MGMTXGWUCDMKCJ-OAQYLSRUSA-N 1 2 470.573 5.162 50 0 JKAALO CCOc1ccc(C[N@@H+](Cc2nc(C(=O)NCc3cccnc3)co2)[C@H](C)c2ccccc2)cc1 ZINC000036063889 520967377 /nfs/dbraw/zinc/96/73/77/520967377.db2.gz MGMTXGWUCDMKCJ-OAQYLSRUSA-N 1 2 470.573 5.162 50 0 JKAALO CC[N@H+](CCCN1C(=O)c2cc3occc3n2C[C@@]1(C)C(=O)NC1CCCCC1)c1cccc(C)c1 ZINC000021810696 521011578 /nfs/dbraw/zinc/01/15/78/521011578.db2.gz MTHWHFMKPRDUDT-LJAQVGFWSA-N 1 2 490.648 5.123 50 0 JKAALO CC[N@@H+](CCCN1C(=O)c2cc3occc3n2C[C@@]1(C)C(=O)NC1CCCCC1)c1cccc(C)c1 ZINC000021810696 521011588 /nfs/dbraw/zinc/01/15/88/521011588.db2.gz MTHWHFMKPRDUDT-LJAQVGFWSA-N 1 2 490.648 5.123 50 0 JKAALO CCOc1ccc2oc(=O)cc(C[NH+]3CCN(Cc4nc(-c5cccc(Cl)c5)oc4C)CC3)c2c1 ZINC000022752879 521309870 /nfs/dbraw/zinc/30/98/70/521309870.db2.gz YECWXFKOSKEVBN-UHFFFAOYSA-N 1 2 493.991 5.126 50 0 biogenic,in-vitro JKAALO CCOc1ccc2oc(=O)cc(CN3CC[NH+](Cc4nc(-c5cccc(Cl)c5)oc4C)CC3)c2c1 ZINC000022752879 521309877 /nfs/dbraw/zinc/30/98/77/521309877.db2.gz YECWXFKOSKEVBN-UHFFFAOYSA-N 1 2 493.991 5.126 50 0 biogenic,in-vitro JKAALO CCCCn1c2ccccc2[nH+]c1N1CCC(C(=O)N[C@H](Cc2ccccc2)c2ccccc2)CC1 ZINC000034909995 521375426 /nfs/dbraw/zinc/37/54/26/521375426.db2.gz MQWKRGPFDCMDTO-MUUNZHRXSA-N 1 2 480.656 6.153 50 0 JKAALO CCOC(=O)c1c(NC(=O)[C@H](C)Cc2ccc(Cl)cc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000016789813 521410921 /nfs/dbraw/zinc/41/09/21/521410921.db2.gz VQRUBMWDXIGXFT-GOSISDBHSA-N 1 2 497.060 5.954 50 0 JKAALO CCOC(=O)c1c(NC(=O)[C@H](C)Cc2ccc(Cl)cc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000016789813 521410928 /nfs/dbraw/zinc/41/09/28/521410928.db2.gz VQRUBMWDXIGXFT-GOSISDBHSA-N 1 2 497.060 5.954 50 0 JKAALO CCOC(=O)c1c2ccc(C)c(OCc3[nH+]cc(C)c(OC)c3C)c2sc1NC(=O)CC ZINC000033113585 521420197 /nfs/dbraw/zinc/42/01/97/521420197.db2.gz IWAJGQVSXSKYQL-UHFFFAOYSA-N 1 2 456.564 5.334 50 0 JKAALO CCOC(=O)c1ccc(NC(=O)N2CCN(c3nc(-c4ccccc4)[nH+]c(C)c3C(C)C)CC2)cc1 ZINC000033669904 521503849 /nfs/dbraw/zinc/50/38/49/521503849.db2.gz PRNRSIOUOUKUJQ-UHFFFAOYSA-N 1 2 487.604 5.106 50 0 JKAALO CCC[N@@H+](Cc1nc(=O)c2c(-c3ccc(Cl)cc3)csc2[nH]1)C[C@@H](O)COc1ccccc1C ZINC000036207782 521693607 /nfs/dbraw/zinc/69/36/07/521693607.db2.gz ZKCVJYWOEBIZOM-HXUWFJFHSA-N 1 2 498.048 5.265 50 0 JKAALO CCC[N@H+](Cc1nc(=O)c2c(-c3ccc(Cl)cc3)csc2[nH]1)C[C@@H](O)COc1ccccc1C ZINC000036207782 521693611 /nfs/dbraw/zinc/69/36/11/521693611.db2.gz ZKCVJYWOEBIZOM-HXUWFJFHSA-N 1 2 498.048 5.265 50 0 JKAALO COC(=O)c1ccc(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccc(Cl)c2)cc1 ZINC000016672239 522017362 /nfs/dbraw/zinc/01/73/62/522017362.db2.gz VVGWPNZHXXDXJO-VWLOTQADSA-N 1 2 451.950 5.292 50 0 JKAALO COC(=O)c1ccc(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccc(Cl)c2)cc1 ZINC000016672239 522017370 /nfs/dbraw/zinc/01/73/70/522017370.db2.gz VVGWPNZHXXDXJO-VWLOTQADSA-N 1 2 451.950 5.292 50 0 JKAALO COC(=O)c1ccc(CO[C@@H](C[NH+]2CCN(C(=O)C3CCCCC3)CC2)c2ccc(Cl)cc2)cc1 ZINC000022670749 522044675 /nfs/dbraw/zinc/04/46/75/522044675.db2.gz APKBJGMTVWOXOE-SANMLTNESA-N 1 2 499.051 5.109 50 0 JKAALO CC[C@@H](C)[N@H+](Cc1nc(C(=O)NCc2ccc(F)cc2)co1)Cc1ccc(C(C)(C)C)cc1 ZINC000036063856 522103817 /nfs/dbraw/zinc/10/38/17/522103817.db2.gz YLGKEVSUAGJNEE-LJQANCHMSA-N 1 2 451.586 5.842 50 0 JKAALO CC[C@@H](C)[N@@H+](Cc1nc(C(=O)NCc2ccc(F)cc2)co1)Cc1ccc(C(C)(C)C)cc1 ZINC000036063856 522103826 /nfs/dbraw/zinc/10/38/26/522103826.db2.gz YLGKEVSUAGJNEE-LJQANCHMSA-N 1 2 451.586 5.842 50 0 JKAALO COc1cc(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2cccc(Cl)c2)cc(OC)c1O ZINC000016672191 522397801 /nfs/dbraw/zinc/39/78/01/522397801.db2.gz AWPLAOKKVQPSFS-RUZDIDTESA-N 1 2 469.965 5.228 50 0 JKAALO COc1cc(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2cccc(Cl)c2)cc(OC)c1O ZINC000016672191 522397811 /nfs/dbraw/zinc/39/78/11/522397811.db2.gz AWPLAOKKVQPSFS-RUZDIDTESA-N 1 2 469.965 5.228 50 0 JKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)Cc3ccccc3)c2cc1OC ZINC000008856765 523062314 /nfs/dbraw/zinc/06/23/14/523062314.db2.gz YBJPNMPWDOCVHV-UHFFFAOYSA-N 1 2 472.541 5.041 50 0 JKAALO CCn1c2ccccc2[nH+]c1CCc1cccc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)c1 ZINC000033116539 523183356 /nfs/dbraw/zinc/18/33/56/523183356.db2.gz HTUIEXGWVAJXEF-UHFFFAOYSA-N 1 2 461.631 5.876 50 0 JKAALO CCn1c2ccccc2[nH+]c1CCc1cccc(NS(=O)(=O)c2ccc(Cl)cc2C)c1 ZINC000033116542 523285600 /nfs/dbraw/zinc/28/56/00/523285600.db2.gz RMSNKPHLLIEDEF-UHFFFAOYSA-N 1 2 453.995 5.604 50 0 JKAALO CN(Cc1ccco1)C(=O)COc1ccc(-c2csc3ccccc32)cc1C[NH+]1CCOCC1 ZINC000014965358 523427713 /nfs/dbraw/zinc/42/77/13/523427713.db2.gz MYQNHOMKIMZANN-UHFFFAOYSA-N 1 2 476.598 5.031 50 0 JKAALO COc1ccc(Br)cc1[C@H]1Oc2ccccc2C2=C1[C@@H](c1cccs1)N1NC=NC1=[NH+]2 ZINC000009487925 523510769 /nfs/dbraw/zinc/51/07/69/523510769.db2.gz TXPJAGACERLFHL-FGZHOGPDSA-N 1 2 493.386 5.323 50 0 JKAALO CC[C@]1(c2ccc(Nc3c(-c4ccc(Cl)cc4)[nH+]c4ccc(Cl)cn43)cc2)CCC(=O)NC1=O ZINC000012418988 523628573 /nfs/dbraw/zinc/62/85/73/523628573.db2.gz RVAYDZSDIXOWNV-AREMUKBSSA-N 1 2 493.394 6.136 50 0 JKAALO COCC[N@H+](Cc1ccc(C(O)(c2cccc(F)c2)c2cccc(F)c2)o1)Cc1ccccc1F ZINC000036167866 523746535 /nfs/dbraw/zinc/74/65/35/523746535.db2.gz YPPXOZHSCKHZPX-UHFFFAOYSA-N 1 2 481.514 5.630 50 0 JKAALO COCC[N@@H+](Cc1ccc(C(O)(c2cccc(F)c2)c2cccc(F)c2)o1)Cc1ccccc1F ZINC000036167866 523746541 /nfs/dbraw/zinc/74/65/41/523746541.db2.gz YPPXOZHSCKHZPX-UHFFFAOYSA-N 1 2 481.514 5.630 50 0 JKAALO CCc1cc(N(C)C2CCCCC2)nc(SCc2ccc(C(=O)NC[C@H]3CCCO3)cc2)[nH+]1 ZINC000036028436 523787779 /nfs/dbraw/zinc/78/77/79/523787779.db2.gz LHNUFJACQHCBKZ-HSZRJFAPSA-N 1 2 468.667 5.009 50 0 JKAALO CCc1cc(N(C)Cc2ccccc2)nc(SCc2ccc(C(=O)NCc3ccccn3)cc2)[nH+]1 ZINC000036028396 523789463 /nfs/dbraw/zinc/78/94/63/523789463.db2.gz CTPQGPQWCHZPDW-UHFFFAOYSA-N 1 2 483.641 5.293 50 0 JKAALO CCc1cc([C@@H](Nc2cccc[nH+]2)c2ccc3c(c2)OCO3)c(NC(=O)c2ccccc2)s1 ZINC000035476917 523843263 /nfs/dbraw/zinc/84/32/63/523843263.db2.gz NBAHVKONMILNIM-DEOSSOPVSA-N 1 2 457.555 5.888 50 0 JKAALO CCc1cc([C@@H](Nc2cccc[nH+]2)c2ccc(OC)c(OC)c2)c(NC(=O)c2ccco2)s1 ZINC000038547907 523843700 /nfs/dbraw/zinc/84/37/00/523843700.db2.gz IWRNOWIQBYPCCP-QHCPKHFHSA-N 1 2 463.559 5.770 50 0 JKAALO C[NH+]1CCN(C(=O)c2csc(-c3ccc(OCc4ccccc4Cl)cc3Cl)n2)CC1 ZINC000034717488 523886345 /nfs/dbraw/zinc/88/63/45/523886345.db2.gz AKJXQAQQQJEKNY-UHFFFAOYSA-N 1 2 462.402 5.084 50 0 JKAALO COc1ccc(CC(=O)Nc2ccc3[nH+]c(Nc4cccc(Cl)c4)cc(C)c3c2)cc1OC ZINC000008590695 523910502 /nfs/dbraw/zinc/91/05/02/523910502.db2.gz YTSJQVNCQYTIEV-UHFFFAOYSA-N 1 2 461.949 6.139 50 0 JKAALO C[N@@H+]1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(SCc4ccccc4Cl)n32)C1 ZINC000020392695 523995068 /nfs/dbraw/zinc/99/50/68/523995068.db2.gz NLXKKSOHOKLBSR-UHFFFAOYSA-N 1 2 494.045 5.029 50 0 JKAALO C[N@H+]1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(SCc4ccccc4Cl)n32)C1 ZINC000020392695 523995071 /nfs/dbraw/zinc/99/50/71/523995071.db2.gz NLXKKSOHOKLBSR-UHFFFAOYSA-N 1 2 494.045 5.029 50 0 JKAALO C[N@@H+]1CCc2c(sc3nc(SCCCc4ccccc4)n(-c4ccc(Cl)cc4)c(=O)c23)C1 ZINC000020392199 523995634 /nfs/dbraw/zinc/99/56/34/523995634.db2.gz SNPJCFAZTDZHRQ-UHFFFAOYSA-N 1 2 482.074 5.813 50 0 JKAALO C[N@H+]1CCc2c(sc3nc(SCCCc4ccccc4)n(-c4ccc(Cl)cc4)c(=O)c23)C1 ZINC000020392199 523995639 /nfs/dbraw/zinc/99/56/39/523995639.db2.gz SNPJCFAZTDZHRQ-UHFFFAOYSA-N 1 2 482.074 5.813 50 0 JKAALO COc1ccc(C[N@H+](C)Cc2nnc(SCc3cccc(Cl)c3)n2-c2cccc(OC)c2)cc1 ZINC000012218397 524008634 /nfs/dbraw/zinc/00/86/34/524008634.db2.gz XCLLNDAZBCGVNC-UHFFFAOYSA-N 1 2 495.048 5.862 50 0 JKAALO COc1ccc(C[N@@H+](C)Cc2nnc(SCc3cccc(Cl)c3)n2-c2cccc(OC)c2)cc1 ZINC000012218397 524008638 /nfs/dbraw/zinc/00/86/38/524008638.db2.gz XCLLNDAZBCGVNC-UHFFFAOYSA-N 1 2 495.048 5.862 50 0 JKAALO COc1ccc(C[N@@H+]2CCOc3ccc([C@](C)(O)COc4ccccc4)cc3C2)c(Cl)c1OC ZINC000014953548 524035422 /nfs/dbraw/zinc/03/54/22/524035422.db2.gz UHBVLAAXRORQGU-HHHXNRCGSA-N 1 2 483.992 5.038 50 0 JKAALO COc1ccc(C[N@H+]2CCOc3ccc([C@](C)(O)COc4ccccc4)cc3C2)c(Cl)c1OC ZINC000014953548 524035425 /nfs/dbraw/zinc/03/54/25/524035425.db2.gz UHBVLAAXRORQGU-HHHXNRCGSA-N 1 2 483.992 5.038 50 0 JKAALO COc1cccc([C@@H](CC(=O)NC(c2ccccc2)c2ccccc2)c2c[nH+]c3cc(C)ccn32)c1 ZINC000004172794 524091507 /nfs/dbraw/zinc/09/15/07/524091507.db2.gz LDMVIBBTDBYZBJ-HHHXNRCGSA-N 1 2 475.592 6.079 50 0 JKAALO Cc1cccc(-c2nc(C[NH+]3CCC(C(=O)Nc4cccc(C(F)(F)F)c4C)CC3)no2)c1 ZINC000033327697 524118802 /nfs/dbraw/zinc/11/88/02/524118802.db2.gz UVLNIOGDIINNND-UHFFFAOYSA-N 1 2 458.484 5.223 50 0 JKAALO COc1ccccc1-c1nc(CSc2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccc(F)cc2)CC3)c(C)o1 ZINC000033287179 524280368 /nfs/dbraw/zinc/28/03/68/524280368.db2.gz FSIVZBPJFFBGAL-UHFFFAOYSA-N 1 2 492.576 5.144 50 0 JKAALO COc1ccccc1-c1nc(CSc2nc3c(c(=O)[nH]2)C[N@@H+](Cc2ccc(F)cc2)CC3)c(C)o1 ZINC000033287179 524280381 /nfs/dbraw/zinc/28/03/81/524280381.db2.gz FSIVZBPJFFBGAL-UHFFFAOYSA-N 1 2 492.576 5.144 50 0 JKAALO COc1ccccc1-c1[nH+]c2c(OCc3ccccc3)cccn2c1NC(C)(C)CC(C)(C)C ZINC000033707098 524282913 /nfs/dbraw/zinc/28/29/13/524282913.db2.gz DTSCLQMGMWKZTB-UHFFFAOYSA-N 1 2 457.618 7.216 50 0 JKAALO COc1ccccc1C[N@@H+]1CCc2nc(SCc3nc(-c4ccc(C)cc4)oc3C)[nH]c(=O)c2C1 ZINC000033287204 524455349 /nfs/dbraw/zinc/45/53/49/524455349.db2.gz CIJMHJVNZGXIOK-UHFFFAOYSA-N 1 2 488.613 5.313 50 0 JKAALO COc1ccccc1C[N@H+]1CCc2nc(SCc3nc(-c4ccc(C)cc4)oc3C)[nH]c(=O)c2C1 ZINC000033287204 524455355 /nfs/dbraw/zinc/45/53/55/524455355.db2.gz CIJMHJVNZGXIOK-UHFFFAOYSA-N 1 2 488.613 5.313 50 0 JKAALO Cc1ccc(CNC(=O)c2ccc3cc[nH+]c(N4CCN(c5ccc(Cl)cc5)CC4)c3c2)cc1 ZINC000065002118 524561211 /nfs/dbraw/zinc/56/12/11/524561211.db2.gz HTFVKFBHTQEPAD-UHFFFAOYSA-N 1 2 471.004 5.453 50 0 JKAALO COc1ccc(NC(=O)Nc2ccc(CC3=[NH+]CCc4cc(OC)c(OC)cc43)cc2)c(C)c1 ZINC000033690871 524578999 /nfs/dbraw/zinc/57/89/99/524578999.db2.gz KSMAKBKSTKMXFE-UHFFFAOYSA-N 1 2 459.546 5.253 50 0 JKAALO COc1ccc(NC(=O)Nc2ccc(Nc3cc(Nc4ccc(C)cc4)[nH+]c(C)n3)cc2)c(OC)c1 ZINC000033326712 524579697 /nfs/dbraw/zinc/57/96/97/524579697.db2.gz WPQZLFPZFSYRFS-UHFFFAOYSA-N 1 2 484.560 6.242 50 0 JKAALO COc1ccc(NC(=O)Nc2ccc(Nc3cc(Nc4ccc(C)cc4)nc(C)[nH+]3)cc2)c(OC)c1 ZINC000033326712 524579705 /nfs/dbraw/zinc/57/97/05/524579705.db2.gz WPQZLFPZFSYRFS-UHFFFAOYSA-N 1 2 484.560 6.242 50 0 JKAALO Cc1cccc(NC(=O)[C@H](C2CCCC2)[NH+]2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)c1 ZINC000036311466 524653868 /nfs/dbraw/zinc/65/38/68/524653868.db2.gz VFVORJFGIGDSPN-SANMLTNESA-N 1 2 461.650 5.248 50 0 JKAALO COc1ccccc1OCCn1c2ccccc2n(CCOc2ccc(Cl)cc2Cl)c1=[NH2+] ZINC000019900364 524679110 /nfs/dbraw/zinc/67/91/10/524679110.db2.gz XRYYQDFWLQYMQZ-UHFFFAOYSA-N 1 2 472.372 5.396 50 0 JKAALO Cc1ccc(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1 ZINC000033762500 524690723 /nfs/dbraw/zinc/69/07/23/524690723.db2.gz JFKIPZKMYZUJOX-UHFFFAOYSA-N 1 2 456.634 5.253 50 0 JKAALO COc1ccccc1[C@@H](c1oc2ccccc2c1NC(=O)c1ccccc1)[NH+]1CCN(C)CC1 ZINC000022938269 524744374 /nfs/dbraw/zinc/74/43/74/524744374.db2.gz HXNAPFOXMSPUQR-SANMLTNESA-N 1 2 455.558 5.031 50 0 JKAALO Cc1cccc(Oc2nccnc2Sc2ccccc2C(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000033289251 524790861 /nfs/dbraw/zinc/79/08/61/524790861.db2.gz CCHPXJJEYXWLJY-UHFFFAOYSA-N 1 2 483.597 5.086 50 0 JKAALO Cc1cccc([C@@](C)(O)c2c[nH+]cn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1C ZINC000082048777 524857854 /nfs/dbraw/zinc/85/78/54/524857854.db2.gz JDQAHNCWMFJBCD-WJOKGBTCSA-N 1 2 458.605 6.596 50 0 JKAALO COc1ccc(OC)c([C@@H](Nc2cccc[nH+]2)c2c(C)c(C)sc2NC(=O)c2ccco2)c1 ZINC000038547705 524886514 /nfs/dbraw/zinc/88/65/14/524886514.db2.gz CVKYCYRFGVQJQS-HSZRJFAPSA-N 1 2 463.559 5.824 50 0 JKAALO C[C@H]1S[C@@]2(c3ccccc3N(C[N@@H+]3CCc4ccccc4C3)C2=O)N(c2ccc(Cl)cc2)C1=O ZINC000016608187 525076527 /nfs/dbraw/zinc/07/65/27/525076527.db2.gz VHRMQLYIASVYPF-DNOBIOAJSA-N 1 2 490.028 5.024 50 0 JKAALO C[C@H]1S[C@@]2(c3ccccc3N(C[N@H+]3CCc4ccccc4C3)C2=O)N(c2ccc(Cl)cc2)C1=O ZINC000016608187 525076532 /nfs/dbraw/zinc/07/65/32/525076532.db2.gz VHRMQLYIASVYPF-DNOBIOAJSA-N 1 2 490.028 5.024 50 0 JKAALO C[C@@H](NC(=O)COc1ccc(-c2csc3ccccc32)cc1C[NH+]1CCOCC1)c1cccs1 ZINC000014881972 525117552 /nfs/dbraw/zinc/11/75/52/525117552.db2.gz RZTWIXAAFLYXEA-LJQANCHMSA-N 1 2 492.666 5.718 50 0 JKAALO COc1ccc([C@@H](c2nnnn2-c2c(C)cccc2C)[NH+](Cc2ccccc2)Cc2ccccc2)cc1 ZINC000019760399 525211603 /nfs/dbraw/zinc/21/16/03/525211603.db2.gz ZBUVYOWZYGTUJA-PMERELPUSA-N 1 2 489.623 6.080 50 0 JKAALO COc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3[nH+]c4ccccc4n32)cc1OC ZINC000012447066 525215347 /nfs/dbraw/zinc/21/53/47/525215347.db2.gz YXWRUCLGCHYNHC-AREMUKBSSA-N 1 2 468.557 5.598 50 0 JKAALO COc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CC[N@@H+]2CC(=O)Nc2ccc(Cl)cc2Cl)cc1 ZINC000012420570 525273753 /nfs/dbraw/zinc/27/37/53/525273753.db2.gz VVNRXHLRZKJTDX-IEXUWNMDSA-N 1 2 463.405 5.309 50 0 biogenic,in-vitro JKAALO COc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CC[N@H+]2CC(=O)Nc2ccc(Cl)cc2Cl)cc1 ZINC000012420570 525273761 /nfs/dbraw/zinc/27/37/61/525273761.db2.gz VVNRXHLRZKJTDX-IEXUWNMDSA-N 1 2 463.405 5.309 50 0 biogenic,in-vitro JKAALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)Nc4cc(F)cc(F)c4)cc3)nc(C)[nH+]2)cc1 ZINC000033326717 525322217 /nfs/dbraw/zinc/32/22/17/525322217.db2.gz DUAVJBMWRWCHLR-UHFFFAOYSA-N 1 2 460.488 6.503 50 0 JKAALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)Nc4cc(F)cc(F)c4)cc3)[nH+]c(C)n2)cc1 ZINC000033326717 525322225 /nfs/dbraw/zinc/32/22/25/525322225.db2.gz DUAVJBMWRWCHLR-UHFFFAOYSA-N 1 2 460.488 6.503 50 0 JKAALO COc1ccc([C@H]2Nc3[nH+]c4ccccc4n3C(C)=C2C(=O)Nc2ccc(C)cc2C)c(OC)c1 ZINC000016284919 525429961 /nfs/dbraw/zinc/42/99/61/525429961.db2.gz HHEIPITVBDKVRB-AREMUKBSSA-N 1 2 468.557 5.707 50 0 JKAALO Cc1[nH]c2ccc(NC(=O)c3ccccc3F)cc2c1[C@H](Nc1cccc[nH+]1)c1ccccn1 ZINC000021805699 525430782 /nfs/dbraw/zinc/43/07/82/525430782.db2.gz XJKLNWXJZODCSD-AREMUKBSSA-N 1 2 451.505 5.859 50 0 JKAALO Cc1ccc(S(=O)(=O)N(c2ccc(F)cc2)C2CC[NH+](Cc3c(F)cccc3F)CC2)cc1 ZINC000037570693 525513981 /nfs/dbraw/zinc/51/39/81/525513981.db2.gz FCVUXADVPNMAGE-UHFFFAOYSA-N 1 2 474.548 5.272 50 0 JKAALO COc1cccc(C(=O)Nc2ccc(Nc3cc(Nc4ccc(C)cc4)[nH+]c(C)n3)cc2)c1OC ZINC000033318356 525833964 /nfs/dbraw/zinc/83/39/64/525833964.db2.gz XJDVTTUJOVHVQC-UHFFFAOYSA-N 1 2 469.545 5.850 50 0 JKAALO COc1cccc(C(=O)Nc2ccc(Nc3cc(Nc4ccc(C)cc4)nc(C)[nH+]3)cc2)c1OC ZINC000033318356 525833973 /nfs/dbraw/zinc/83/39/73/525833973.db2.gz XJDVTTUJOVHVQC-UHFFFAOYSA-N 1 2 469.545 5.850 50 0 JKAALO Cc1ccc(-n2cc(C[N@H+](C)Cc3nc(-c4ccncc4)no3)c(-c3cccc(C)c3)n2)cc1 ZINC000014950984 525908663 /nfs/dbraw/zinc/90/86/63/525908663.db2.gz CYSBKPVORRXZAI-UHFFFAOYSA-N 1 2 450.546 5.233 50 0 JKAALO Cc1ccc(-n2cc(C[N@@H+](C)Cc3nc(-c4ccncc4)no3)c(-c3cccc(C)c3)n2)cc1 ZINC000014950984 525908671 /nfs/dbraw/zinc/90/86/71/525908671.db2.gz CYSBKPVORRXZAI-UHFFFAOYSA-N 1 2 450.546 5.233 50 0 JKAALO COc1cccc(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccc(Cl)c2)c1OC ZINC000016672165 525953243 /nfs/dbraw/zinc/95/32/43/525953243.db2.gz CFVBBFDZWBUOBP-VWLOTQADSA-N 1 2 453.966 5.522 50 0 JKAALO COc1cccc(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccc(Cl)c2)c1OC ZINC000016672165 525953250 /nfs/dbraw/zinc/95/32/50/525953250.db2.gz CFVBBFDZWBUOBP-VWLOTQADSA-N 1 2 453.966 5.522 50 0 JKAALO COc1cccc(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2cccc(Cl)c2)c1OC ZINC000016672166 525955517 /nfs/dbraw/zinc/95/55/17/525955517.db2.gz CFVBBFDZWBUOBP-RUZDIDTESA-N 1 2 453.966 5.522 50 0 JKAALO COc1cccc(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2cccc(Cl)c2)c1OC ZINC000016672166 525955524 /nfs/dbraw/zinc/95/55/24/525955524.db2.gz CFVBBFDZWBUOBP-RUZDIDTESA-N 1 2 453.966 5.522 50 0 JKAALO CSc1ccc(C[N@H+](C)Cc2nnc(SCc3ccccc3C)n2C[C@H]2CCCO2)cc1 ZINC000014979467 525988219 /nfs/dbraw/zinc/98/82/19/525988219.db2.gz FLJMIABZNJIWEN-JOCHJYFZSA-N 1 2 468.692 5.412 50 0 JKAALO CSc1ccc(C[N@@H+](C)Cc2nnc(SCc3ccccc3C)n2C[C@H]2CCCO2)cc1 ZINC000014979467 525988230 /nfs/dbraw/zinc/98/82/30/525988230.db2.gz FLJMIABZNJIWEN-JOCHJYFZSA-N 1 2 468.692 5.412 50 0 JKAALO CSc1ccc(CNC(=O)c2ccc3cc[nH+]c(N4CCN(c5ccc(F)cc5)CC4)c3c2)cc1 ZINC000065002291 526002380 /nfs/dbraw/zinc/00/23/80/526002380.db2.gz KARMBTMYSSVLPQ-UHFFFAOYSA-N 1 2 486.616 5.352 50 0 JKAALO C[C@H](c1ccccc1)[N@H+](Cc1nc(C(=O)NC[C@@H]2CCCO2)co1)Cc1ccc(C(C)(C)C)cc1 ZINC000036063903 526095260 /nfs/dbraw/zinc/09/52/60/526095260.db2.gz VZANPVKPPBWVTL-BWKNWUBXSA-N 1 2 475.633 5.644 50 0 JKAALO C[C@H](c1ccccc1)[N@@H+](Cc1nc(C(=O)NC[C@@H]2CCCO2)co1)Cc1ccc(C(C)(C)C)cc1 ZINC000036063903 526095268 /nfs/dbraw/zinc/09/52/68/526095268.db2.gz VZANPVKPPBWVTL-BWKNWUBXSA-N 1 2 475.633 5.644 50 0 JKAALO CSc1cccc(NC(=O)Nc2ccc(Nc3cc(Nc4ccc(C)cc4)[nH+]c(C)n3)cc2)c1 ZINC000033326713 526128934 /nfs/dbraw/zinc/12/89/34/526128934.db2.gz YMKKXDRMGARHCW-UHFFFAOYSA-N 1 2 470.602 6.947 50 0 JKAALO CSc1cccc(NC(=O)Nc2ccc(Nc3cc(Nc4ccc(C)cc4)nc(C)[nH+]3)cc2)c1 ZINC000033326713 526128939 /nfs/dbraw/zinc/12/89/39/526128939.db2.gz YMKKXDRMGARHCW-UHFFFAOYSA-N 1 2 470.602 6.947 50 0 JKAALO C[C@H](c1nnc(SCC(=O)N[C@@H](c2cccs2)c2ccccc2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000012515016 526186671 /nfs/dbraw/zinc/18/66/71/526186671.db2.gz RHGZCFXKUYYPRX-UZUQRXQVSA-N 1 2 495.649 5.088 50 0 JKAALO C[C@H](c1nnc(SCC(=O)Nc2ccccc2Cc2ccccc2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000012517188 526189420 /nfs/dbraw/zinc/18/94/20/526189420.db2.gz MBFSQJOUETVCCG-LJQANCHMSA-N 1 2 489.620 5.351 50 0 JKAALO Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c(C)n1-c1ccc(N2CCC(C)CC2)[nH+]c1 ZINC000033128472 526254495 /nfs/dbraw/zinc/25/44/95/526254495.db2.gz JOVMGPJVBOQMBL-UHFFFAOYSA-N 1 2 492.067 5.341 50 0 JKAALO Cc1ccc(C)c(-c2cc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c3ccccc3n2)c1 ZINC000016392535 526255486 /nfs/dbraw/zinc/25/54/86/526255486.db2.gz XZPXNSBSNCMNDU-UHFFFAOYSA-N 1 2 479.580 5.205 50 0 JKAALO O[C@H](COc1ccccc1)C[N@@H+](Cc1ccccc1Cl)C[C@@H]1CC(c2ccccc2Cl)=NO1 ZINC000036146733 526290412 /nfs/dbraw/zinc/29/04/12/526290412.db2.gz JXWUDDHHYFUHGL-UNMCSNQZSA-N 1 2 485.411 5.429 50 0 JKAALO O[C@H](COc1ccccc1)C[N@H+](Cc1ccccc1Cl)C[C@@H]1CC(c2ccccc2Cl)=NO1 ZINC000036146733 526290413 /nfs/dbraw/zinc/29/04/13/526290413.db2.gz JXWUDDHHYFUHGL-UNMCSNQZSA-N 1 2 485.411 5.429 50 0 JKAALO Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N[C@@H](c3[nH+]ccn3C)c3ccc(Cl)cc3)cc12 ZINC000016262995 526292045 /nfs/dbraw/zinc/29/20/45/526292045.db2.gz UCPCUCSVUQJOPG-JOCHJYFZSA-N 1 2 493.995 5.500 50 0 JKAALO O=C(OCc1ccco1)c1ccc2c(c1)N(Cc1cn3ccccc3[nH+]1)C(=O)c1ccccc1S2 ZINC000021647863 526428668 /nfs/dbraw/zinc/42/86/68/526428668.db2.gz PSKNBTPWQFOBGC-UHFFFAOYSA-N 1 2 481.533 5.596 50 0 JKAALO O=C(NCCc1cccs1)c1ccc2cc[nH+]c(N3CCN(c4ccc(Cl)cc4)CC3)c2c1 ZINC000065002183 526445777 /nfs/dbraw/zinc/44/57/77/526445777.db2.gz NRTNAELJFHRACV-UHFFFAOYSA-N 1 2 477.033 5.249 50 0 JKAALO Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N[C@@H](c1[nH+]ccn1C)c1ccc(Cl)cc1 ZINC000022749905 526572946 /nfs/dbraw/zinc/57/29/46/526572946.db2.gz DHVPRKJHXNPHFA-GOSISDBHSA-N 1 2 457.386 5.678 50 0 JKAALO Cc1[nH]c(-c2cccc(NC(=O)c3ccc(Cl)c(NC(=O)c4cccs4)c3)c2)[nH+]c1C ZINC000048342744 526592561 /nfs/dbraw/zinc/59/25/61/526592561.db2.gz WGEZGSJZZXIJBH-UHFFFAOYSA-N 1 2 450.951 5.913 50 0 JKAALO O=C(NCc1ccc(N2CCCCCC2)[nH+]c1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F ZINC000069636833 526682572 /nfs/dbraw/zinc/68/25/72/526682572.db2.gz FSEDGDGCZDXAQV-UHFFFAOYSA-N 1 2 477.918 5.250 50 0 JKAALO Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1C[N@@H+]1CCCC[C@@H]1c1nc2ccccc2[nH]1 ZINC000012306007 526728080 /nfs/dbraw/zinc/72/80/80/526728080.db2.gz UVRRPFLARMTLSH-HXUWFJFHSA-N 1 2 450.926 5.636 50 0 JKAALO Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1C[N@H+]1CCCC[C@@H]1c1nc2ccccc2[nH]1 ZINC000012306007 526728086 /nfs/dbraw/zinc/72/80/86/526728086.db2.gz UVRRPFLARMTLSH-HXUWFJFHSA-N 1 2 450.926 5.636 50 0 JKAALO O=C(NCc1ccco1)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)n1 ZINC000036072190 526780281 /nfs/dbraw/zinc/78/02/81/526780281.db2.gz ORWLVZIVZIWSBM-UHFFFAOYSA-N 1 2 472.520 5.063 50 0 JKAALO O=C(NCc1ccco1)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)n1 ZINC000036072190 526780285 /nfs/dbraw/zinc/78/02/85/526780285.db2.gz ORWLVZIVZIWSBM-UHFFFAOYSA-N 1 2 472.520 5.063 50 0 JKAALO [NH2+]=c1n(CCCOc2ccc(Br)cc2)c2ccccc2n1CCc1ccccc1 ZINC000020500382 526843920 /nfs/dbraw/zinc/84/39/20/526843920.db2.gz ZJJFILPIZGDSDS-UHFFFAOYSA-N 1 2 450.380 5.397 50 0 JKAALO O=C(COc1ccc(-c2csc3ccccc23)cc1C[NH+]1CCOCC1)NCc1cccs1 ZINC000014991719 526945747 /nfs/dbraw/zinc/94/57/47/526945747.db2.gz PXNLUDADSZBSOG-UHFFFAOYSA-N 1 2 478.639 5.157 50 0 JKAALO Cc1nc(NC2CCCCC2)cc(Nc2ccc(NS(=O)(=O)c3cc(F)ccc3F)cc2)[nH+]1 ZINC000033326938 527005026 /nfs/dbraw/zinc/00/50/26/527005026.db2.gz YDZQKNKVZWOZQS-UHFFFAOYSA-N 1 2 473.549 5.352 50 0 JKAALO Cc1nc(Nc2ccc(NS(=O)(=O)c3cc(F)ccc3F)cc2)cc(NC2CCCCC2)[nH+]1 ZINC000033326938 527005032 /nfs/dbraw/zinc/00/50/32/527005032.db2.gz YDZQKNKVZWOZQS-UHFFFAOYSA-N 1 2 473.549 5.352 50 0 JKAALO Cc1nc(NC2CCCCC2)cc(Nc2ccc(NS(=O)(=O)c3ccccc3F)cc2)[nH+]1 ZINC000033326917 527005569 /nfs/dbraw/zinc/00/55/69/527005569.db2.gz UCMDZCWLPHMGEZ-UHFFFAOYSA-N 1 2 455.559 5.213 50 0 JKAALO Cc1nc(Nc2ccc(NS(=O)(=O)c3ccccc3F)cc2)cc(NC2CCCCC2)[nH+]1 ZINC000033326917 527005573 /nfs/dbraw/zinc/00/55/73/527005573.db2.gz UCMDZCWLPHMGEZ-UHFFFAOYSA-N 1 2 455.559 5.213 50 0 JKAALO Cn1c(CCc2ccc(NC(=O)CN3C(=O)COc4ccc(C(C)(C)C)cc43)cc2)[nH+]c2ccccc21 ZINC000021882984 527049968 /nfs/dbraw/zinc/04/99/68/527049968.db2.gz CRWBFSZBODAPKT-UHFFFAOYSA-N 1 2 496.611 5.020 50 0 JKAALO Cc1[nH+]c2ccccc2n1CCc1nc2c3ccccc3nc(SCc3cccc(F)c3)n2n1 ZINC000008609645 527171974 /nfs/dbraw/zinc/17/19/74/527171974.db2.gz FFWSUFJLXKEDAD-UHFFFAOYSA-N 1 2 468.561 5.610 50 0 JKAALO O=C(Nc1ccc(Cl)cc1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2C(F)(F)F)CC1 ZINC000036311285 527180895 /nfs/dbraw/zinc/18/08/95/527180895.db2.gz NXYHHFKXIPZABV-JOCHJYFZSA-N 1 2 493.957 5.314 50 0 JKAALO Cc1nc2n(n1)C(=O)C([C@H](c1ccccc1)N1CC[NH+](C(c3ccccc3)c3ccccc3)CC1)S2 ZINC000022852752 527206908 /nfs/dbraw/zinc/20/69/08/527206908.db2.gz XGUANDBDUCMMTB-SANMLTNESA-N 1 2 495.652 5.301 50 0 JKAALO O=S(=O)(Nc1cccc(CCc2[nH]c3ccccc3[nH+]2)c1)c1ccc(C2CCCCC2)cc1 ZINC000033116567 527251970 /nfs/dbraw/zinc/25/19/70/527251970.db2.gz SKRXFZCXJFOIHT-UHFFFAOYSA-N 1 2 459.615 6.197 50 0 JKAALO O=C(Nc1cccc2ccccc21)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000020388984 527383857 /nfs/dbraw/zinc/38/38/57/527383857.db2.gz KDOOQDDJKDJBLB-UHFFFAOYSA-N 1 2 478.571 6.232 50 0 JKAALO O=C(Nc1ccccc1C(F)(F)F)N1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2)CC1 ZINC000033106582 527410254 /nfs/dbraw/zinc/41/02/54/527410254.db2.gz HCCVPQCTUNDOST-UHFFFAOYSA-N 1 2 479.506 5.458 50 0 JKAALO Nc1c(-c2ccccc2)[nH+]c(-c2ccccc2)n1-c1sc(-c2ccccc2)nc1-c1ccccc1 ZINC000028405513 527423952 /nfs/dbraw/zinc/42/39/52/527423952.db2.gz XFFVFOZLQVRFAF-UHFFFAOYSA-N 1 2 470.601 7.579 50 0 JKAALO Cn1cc[nH+]c1[C@H](NC(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1)c1ccc(Cl)cc1 ZINC000016263165 527465228 /nfs/dbraw/zinc/46/52/28/527465228.db2.gz QKDKTQQABSXDEV-HSZRJFAPSA-N 1 2 493.032 5.158 50 0 JKAALO OC(c1ccc(C[N@@H+](Cc2ccsc2)Cc2ccco2)o1)(c1cccc(F)c1)c1cccc(F)c1 ZINC000036202720 527503797 /nfs/dbraw/zinc/50/37/97/527503797.db2.gz BIZKPXXZBFDOCZ-UHFFFAOYSA-N 1 2 491.559 6.699 50 0 JKAALO OC(c1ccc(C[N@H+](Cc2ccsc2)Cc2ccco2)o1)(c1cccc(F)c1)c1cccc(F)c1 ZINC000036202720 527503801 /nfs/dbraw/zinc/50/38/01/527503801.db2.gz BIZKPXXZBFDOCZ-UHFFFAOYSA-N 1 2 491.559 6.699 50 0 JKAALO O=C(Nc1sc2c(c1[C@H](Nc1cccc[nH+]1)c1ccc3c(c1)OCO3)CCCC2)c1ccccc1 ZINC000035476876 527542083 /nfs/dbraw/zinc/54/20/83/527542083.db2.gz RDRVKBAHAMAPJW-AREMUKBSSA-N 1 2 483.593 6.204 50 0 JKAALO Cc1nn(-c2ccccc2)c(Oc2cccc(C)c2)c1C[N@@H+](Cc1ccco1)C[C@@H](O)COC(C)C ZINC000036304697 527550611 /nfs/dbraw/zinc/55/06/11/527550611.db2.gz GOAXPPZPNWFMIF-RUZDIDTESA-N 1 2 489.616 5.663 50 0 JKAALO Cc1nn(-c2ccccc2)c(Oc2cccc(C)c2)c1C[N@H+](Cc1ccco1)C[C@@H](O)COC(C)C ZINC000036304697 527550617 /nfs/dbraw/zinc/55/06/17/527550617.db2.gz GOAXPPZPNWFMIF-RUZDIDTESA-N 1 2 489.616 5.663 50 0 JKAALO CCc1[nH+]c(C2CC2)nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c1Cc1cc(C)ccc1C ZINC000096317330 536127563 /nfs/dbraw/zinc/12/75/63/536127563.db2.gz ASJVKAVMGHFUDN-UHFFFAOYSA-N 1 2 489.063 5.740 50 0 JKAALO COc1ccc(OC)c([C@H]2C3=C([NH+]=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(Cl)cc2)c1 ZINC000000632250 553718788 /nfs/dbraw/zinc/71/87/88/553718788.db2.gz ZJJNHZGAFXYTGY-DQEYMECFSA-N 1 2 472.932 5.161 50 0 JKAALO Fc1ccc2c(c1)C1=C([C@@H](c3ccc(Br)cc3)N3NC=NC3=[NH+]1)[C@H](c1ccccc1)O2 ZINC000000638134 553722122 /nfs/dbraw/zinc/72/21/22/553722122.db2.gz RYXJLQPYRVIRSQ-PKTZIBPZSA-N 1 2 475.321 5.392 50 0 JKAALO CCOC(=O)C1=C(C)n2c([nH+]c3ccccc32)N[C@H]1c1ccc(-c2ccc(Br)cc2)o1 ZINC000000643433 553724837 /nfs/dbraw/zinc/72/48/37/553724837.db2.gz AHSZRVRRHUGNHJ-QFIPXVFZSA-N 1 2 478.346 6.020 50 0 JKAALO Cc1nc(N2CCCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c(Cc2cccc(F)c2)c(C)[nH+]1 ZINC000000694298 553759597 /nfs/dbraw/zinc/75/95/97/553759597.db2.gz FCOKTUITONVLAD-UHFFFAOYSA-N 1 2 487.406 5.483 50 0 JKAALO COc1ccc([C@H]2Nc3[nH+]c4ccccc4n3C(C)=C2C(=O)Nc2ccc(OC)cc2OC)cc1 ZINC000000720884 553772480 /nfs/dbraw/zinc/77/24/80/553772480.db2.gz OBWGLTULERAZJE-RUZDIDTESA-N 1 2 470.529 5.099 50 0 JKAALO Cc1ccc(S(=O)(=O)Nc2ccc(Br)cc2CNc2[nH+]c3ccccc3n2C)cc1 ZINC000000892356 553830028 /nfs/dbraw/zinc/83/00/28/553830028.db2.gz ORNJRAYOFWXNNQ-UHFFFAOYSA-N 1 2 485.407 5.057 50 0 JKAALO CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000001930804 554005277 /nfs/dbraw/zinc/00/52/77/554005277.db2.gz LTINDKOOVUCRQA-UHFFFAOYSA-N 1 2 484.621 6.233 50 0 JKAALO COC(=O)CN1C(c2ccccc2Cl)=[NH+]c2ccc(Br)cc2[C@@H]1c1ccccc1 ZINC000002056002 554013832 /nfs/dbraw/zinc/01/38/32/554013832.db2.gz OEQVMAYCBHJTJH-QFIPXVFZSA-N 1 2 469.766 5.759 50 0 JKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)/C=C/c3ccccc3)c2cc1OC ZINC000002114844 554053101 /nfs/dbraw/zinc/05/31/01/554053101.db2.gz RPBJCYRMZMIHEU-ZHACJKMWSA-N 1 2 484.552 5.512 50 0 biogenic JKAALO O=C(CN(c1ccc(Br)cc1)C1=[NH+]CCCCC1)c1ccc(C2CCCCC2)cc1 ZINC000002191018 554086138 /nfs/dbraw/zinc/08/61/38/554086138.db2.gz RYCNHUAFJJJJDD-UHFFFAOYSA-N 1 2 467.451 7.159 50 0 JKAALO O=C(CSc1[nH+]cnc2c1cnn2Cc1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl ZINC000002209120 554094110 /nfs/dbraw/zinc/09/41/10/554094110.db2.gz VTSVWGMGZTVRGO-UHFFFAOYSA-N 1 2 477.899 5.278 50 0 JKAALO Clc1ccc2c(c1)C1=C([C@H](c3cccs3)N3NC=NC3=[NH+]1)[C@H](c1ccc(Br)cc1)O2 ZINC000002245284 554111039 /nfs/dbraw/zinc/11/10/39/554111039.db2.gz NHTDUBIZKDIOPE-SFTDATJTSA-N 1 2 497.805 5.968 50 0 JKAALO Brc1cccc([C@H]2Oc3ccccc3C3=C2[C@H](c2cccs2)N2NC=NC2=[NH+]3)c1 ZINC000002248129 554113076 /nfs/dbraw/zinc/11/30/76/554113076.db2.gz XCVKXVVMXAXMSJ-LEWJYISDSA-N 1 2 463.360 5.315 50 0 JKAALO Fc1ccccc1[C@H]1C2=C([NH+]=C3N=CNN31)c1cc(Cl)ccc1O[C@@H]2c1ccc(Cl)cc1 ZINC000002250968 554114981 /nfs/dbraw/zinc/11/49/81/554114981.db2.gz PFKFTMMGLLXYOR-XZOQPEGZSA-N 1 2 465.315 5.937 50 0 JKAALO Clc1ccc2c(c1)C1=C([C@H](c3ccccc3Cl)O2)[C@H](c2cccs2)N2NC=NC2=[NH+]1 ZINC000002250952 554114992 /nfs/dbraw/zinc/11/49/92/554114992.db2.gz FSQMOUOZTXKFPW-SFTDATJTSA-N 1 2 453.354 5.859 50 0 JKAALO Fc1ccccc1[C@H]1C2=C([NH+]=C3N=CNN31)c1ccccc1O[C@H]2c1ccc(Br)cc1 ZINC000002251835 554115729 /nfs/dbraw/zinc/11/57/29/554115729.db2.gz OARBYCMFWJCPDM-GOTSBHOMSA-N 1 2 475.321 5.392 50 0 JKAALO Fc1ccccc1[C@@H]1C2=C([NH+]=C3N=CNN31)c1ccccc1O[C@@H]2c1ccc(Br)cc1 ZINC000002251838 554115787 /nfs/dbraw/zinc/11/57/87/554115787.db2.gz OARBYCMFWJCPDM-DHIUTWEWSA-N 1 2 475.321 5.392 50 0 JKAALO COc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccs2)N2NC=NC2=[NH+]3)cc1OC ZINC000002257882 554119957 /nfs/dbraw/zinc/11/99/57/554119957.db2.gz UPFFEFTWYMTOKW-XZOQPEGZSA-N 1 2 478.961 5.223 50 0 JKAALO CC(=O)C(C(C)=O)=c1ccc2c(c1)N1C(c3ccccc3)=C[C@H](c3ccccc3)[C@@H]3CCCC[C@@]31[NH+]=2 ZINC000002273611 554127929 /nfs/dbraw/zinc/12/79/29/554127929.db2.gz POEVUWKCELIZDE-CUJVHAHTSA-N 1 2 474.604 5.180 50 0 JKAALO COc1ccc(-n2c[nH+]c3cc(Nc4nnc(-c5ccc(Cl)cc5)c5ccccc45)ccc32)cc1 ZINC000002280954 554130787 /nfs/dbraw/zinc/13/07/87/554130787.db2.gz UKQUYLWLQKHGJF-UHFFFAOYSA-N 1 2 477.955 7.041 50 0 JKAALO COC(=O)CN1C(c2cccc(Cl)c2)=[NH+]c2ccc(Br)cc2[C@@H]1c1ccccc1 ZINC000002289343 554134379 /nfs/dbraw/zinc/13/43/79/554134379.db2.gz LPNVLIQZQKBTLM-QFIPXVFZSA-N 1 2 469.766 5.759 50 0 JKAALO COc1ccc([C@@H]2Oc3ccc(F)cc3C3=C2[C@@H](c2ccc(Cl)cc2Cl)N2NC=NC2=[NH+]3)cc1 ZINC000002306081 554141866 /nfs/dbraw/zinc/14/18/66/554141866.db2.gz YJOSFOJDEZXBSS-RPWUZVMVSA-N 1 2 495.341 5.945 50 0 JKAALO CC(C)CCC[C@H](C)NC(=O)c1c(N)n(-c2ccc([NH+](C)C)cc2)c2nc3ccccc3nc12 ZINC000002452406 554219343 /nfs/dbraw/zinc/21/93/43/554219343.db2.gz LBJYLBVQVYUJLL-SFHVURJKSA-N 1 2 458.610 5.167 50 0 JKAALO COc1ccc(C[N@H+](C)Cn2nc(-c3ccc(Cl)cc3)n(-c3ccccc3C)c2=S)cc1 ZINC000002632543 554253992 /nfs/dbraw/zinc/25/39/92/554253992.db2.gz FWHGBAVJAVODOZ-UHFFFAOYSA-N 1 2 465.022 6.130 50 0 JKAALO COc1ccc(C[N@@H+](C)Cn2nc(-c3ccc(Cl)cc3)n(-c3ccccc3C)c2=S)cc1 ZINC000002632543 554253998 /nfs/dbraw/zinc/25/39/98/554253998.db2.gz FWHGBAVJAVODOZ-UHFFFAOYSA-N 1 2 465.022 6.130 50 0 JKAALO C[C@H](c1nnc(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)n1Cc1ccccc1)[NH+](C)C ZINC000002651633 554267517 /nfs/dbraw/zinc/26/75/17/554267517.db2.gz ZWCYBRIRNSSZGE-CQSZACIVSA-N 1 2 497.974 5.352 50 0 JKAALO C[C@H](c1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000002664371 554277356 /nfs/dbraw/zinc/27/73/56/554277356.db2.gz BGSHDDGNJLTPJP-GFCCVEGCSA-N 1 2 468.385 5.067 50 0 JKAALO CC[C@@H](C)c1ccc(NC(=O)CSc2nnc([C@H](C)[NH+](C)C)n2-c2ccc(F)cc2)cc1 ZINC000002664397 554277428 /nfs/dbraw/zinc/27/74/28/554277428.db2.gz RGSZXFQBSGVXAD-SJORKVTESA-N 1 2 455.603 5.273 50 0 JKAALO CCCCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1[C@H](CC)[NH+](C)C ZINC000002664380 554277446 /nfs/dbraw/zinc/27/74/46/554277446.db2.gz IPVQKTKSQWVQOB-QFIPXVFZSA-N 1 2 451.640 5.489 50 0 JKAALO CC[C@@H](C)c1ccc(NC(=O)CSc2nnc([C@@H](C)[NH+](C)C)n2-c2ccc(F)cc2)cc1 ZINC000002664395 554277463 /nfs/dbraw/zinc/27/74/63/554277463.db2.gz RGSZXFQBSGVXAD-IAGOWNOFSA-N 1 2 455.603 5.273 50 0 JKAALO CC(=O)Nc1ccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)cc1 ZINC000002714667 554300330 /nfs/dbraw/zinc/30/03/30/554300330.db2.gz OFHKNBZAEBZBRH-UHFFFAOYSA-N 1 2 453.933 6.443 50 0 JKAALO CCOc1ccccc1Nc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1 ZINC000002714586 554300433 /nfs/dbraw/zinc/30/04/33/554300433.db2.gz AUYRDPPAMPDTPN-UHFFFAOYSA-N 1 2 485.385 6.992 50 0 JKAALO COc1ccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(Br)cc2)cc1 ZINC000002714567 554300492 /nfs/dbraw/zinc/30/04/92/554300492.db2.gz BXEQRRXYJCMXBB-UHFFFAOYSA-N 1 2 471.358 6.602 50 0 JKAALO COc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3Nc2ccc(OC)c(Cl)c2)cc1 ZINC000002715150 554300752 /nfs/dbraw/zinc/30/07/52/554300752.db2.gz BCWGSIKJXAYTKZ-UHFFFAOYSA-N 1 2 456.933 6.502 50 0 JKAALO COc1cc2c(cc1OC)C(Nc1ccc(I)cc1)=[NH+]C1(CCCC1)C2 ZINC000002770649 554336468 /nfs/dbraw/zinc/33/64/68/554336468.db2.gz CTCWMRWJWVMYPQ-UHFFFAOYSA-N 1 2 462.331 5.036 50 0 JKAALO COc1ccccc1[C@@H]1c2c(C)nn(-c3ccccc3)c2[NH+]=C2N(Cc3ccccc3)c3ccccc3N21 ZINC000003289880 554444129 /nfs/dbraw/zinc/44/41/29/554444129.db2.gz BKRXYZPPEGPKKI-SSEXGKCCSA-N 1 2 497.602 6.807 50 0 JKAALO C[N@H+](Cc1ccc(OC(F)F)cc1)[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1 ZINC000003421842 554462963 /nfs/dbraw/zinc/46/29/63/554462963.db2.gz LRDUFSLLQAAJAY-NRFANRHFSA-N 1 2 465.327 6.407 50 0 JKAALO C[N@@H+](Cc1ccc(OC(F)F)cc1)[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1 ZINC000003421842 554462965 /nfs/dbraw/zinc/46/29/65/554462965.db2.gz LRDUFSLLQAAJAY-NRFANRHFSA-N 1 2 465.327 6.407 50 0 JKAALO C[N@H+](Cc1ccc(OC(F)F)cc1)[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1 ZINC000003421847 554462991 /nfs/dbraw/zinc/46/29/91/554462991.db2.gz LRDUFSLLQAAJAY-OAQYLSRUSA-N 1 2 465.327 6.407 50 0 JKAALO C[N@@H+](Cc1ccc(OC(F)F)cc1)[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1 ZINC000003421847 554462993 /nfs/dbraw/zinc/46/29/93/554462993.db2.gz LRDUFSLLQAAJAY-OAQYLSRUSA-N 1 2 465.327 6.407 50 0 JKAALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cc(Cl)ccc4OC)cc3n2)cc1 ZINC000004122933 554475067 /nfs/dbraw/zinc/47/50/67/554475067.db2.gz CXPKXNJENGEQAK-UHFFFAOYSA-N 1 2 463.969 5.489 50 0 JKAALO CCCCCOc1ccc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000005918604 554495785 /nfs/dbraw/zinc/49/57/85/554495785.db2.gz USTDEJNOMIDZMZ-LJAQVGFWSA-N 1 2 494.639 7.150 50 0 JKAALO Cc1ccc(OC[C@H](O)C[N@@H+]2CCn3c4ccc(C5CCCCC5)cc4c4c3[C@@H]2CCC4)cc1 ZINC000006245556 554522028 /nfs/dbraw/zinc/52/20/28/554522028.db2.gz DBPRTXMMIJEAHQ-GIGWZHCTSA-N 1 2 458.646 6.130 50 0 JKAALO Cc1ccc(OC[C@H](O)C[N@H+]2CCn3c4ccc(C5CCCCC5)cc4c4c3[C@@H]2CCC4)cc1 ZINC000006245556 554522030 /nfs/dbraw/zinc/52/20/30/554522030.db2.gz DBPRTXMMIJEAHQ-GIGWZHCTSA-N 1 2 458.646 6.130 50 0 JKAALO COc1ccc(OC)c([C@H]2CCC[N@@H+]2Cc2nc(=O)c3c([nH]2)sc(C)c3-c2ccc(C)cc2)c1 ZINC000008770040 554670235 /nfs/dbraw/zinc/67/02/35/554670235.db2.gz JFQVRKXVTSVCIV-OAQYLSRUSA-N 1 2 475.614 5.623 50 0 JKAALO COc1ccc(OC)c([C@H]2CCC[N@H+]2Cc2nc(=O)c3c([nH]2)sc(C)c3-c2ccc(C)cc2)c1 ZINC000008770040 554670239 /nfs/dbraw/zinc/67/02/39/554670239.db2.gz JFQVRKXVTSVCIV-OAQYLSRUSA-N 1 2 475.614 5.623 50 0 JKAALO CCC1=Nc2cc(C(=O)NCCC[N@@H+](CC)c3cccc(C)c3)ccc2Sc2ccc(C)cc21 ZINC000008813160 554695310 /nfs/dbraw/zinc/69/53/10/554695310.db2.gz FSFLLSWUORKGJJ-UHFFFAOYSA-N 1 2 471.670 6.945 50 0 JKAALO CCC1=Nc2cc(C(=O)NCCC[N@H+](CC)c3cccc(C)c3)ccc2Sc2ccc(C)cc21 ZINC000008813160 554695312 /nfs/dbraw/zinc/69/53/12/554695312.db2.gz FSFLLSWUORKGJJ-UHFFFAOYSA-N 1 2 471.670 6.945 50 0 JKAALO CC[C@@H](c1nnc(S[C@H](C)C(=O)c2ccc(Br)cc2)n1Cc1ccccc1)[NH+](C)C ZINC000008862374 554760108 /nfs/dbraw/zinc/76/01/08/554760108.db2.gz PAEHXWAEMSXLND-UZLBHIALSA-N 1 2 487.467 5.465 50 0 JKAALO COc1ccc2c(Cl)c(C(=O)Nc3nc(C[N@@H+]4CCC[C@H](C)C4)cs3)sc2c1Cl ZINC000008986541 554849452 /nfs/dbraw/zinc/84/94/52/554849452.db2.gz GLVGTSPNHNIYIQ-NSHDSACASA-N 1 2 470.447 6.157 50 0 JKAALO COc1ccc2c(Cl)c(C(=O)Nc3nc(C[N@H+]4CCC[C@H](C)C4)cs3)sc2c1Cl ZINC000008986541 554849454 /nfs/dbraw/zinc/84/94/54/554849454.db2.gz GLVGTSPNHNIYIQ-NSHDSACASA-N 1 2 470.447 6.157 50 0 JKAALO CC[C@H](C)c1ccc(NC(=O)CSc2nnc([C@@H](C)[NH+](C)C)n2-c2ccc(Cl)cc2)cc1 ZINC000009103246 554896984 /nfs/dbraw/zinc/89/69/84/554896984.db2.gz PCSWBJOZOYJNAS-DLBZAZTESA-N 1 2 472.058 5.788 50 0 JKAALO CC[C@@H](C)c1ccc(NC(=O)CSc2nnc([C@H](C)[NH+](C)C)n2-c2ccc(Cl)cc2)cc1 ZINC000009103250 554897056 /nfs/dbraw/zinc/89/70/56/554897056.db2.gz PCSWBJOZOYJNAS-SJORKVTESA-N 1 2 472.058 5.788 50 0 JKAALO C[C@@H](c1nnc(SCC(=O)N2CCC(Cc3ccccc3)CC2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000009103175 554897063 /nfs/dbraw/zinc/89/70/63/554897063.db2.gz KSGGSWKLKIXWAM-IBGZPJMESA-N 1 2 498.096 5.117 50 0 JKAALO COc1ccc(-c2c(NC(=O)C[NH+]3CCC(Cc4ccccc4)CC3)oc3ccccc3c2=O)cc1 ZINC000009129736 554928354 /nfs/dbraw/zinc/92/83/54/554928354.db2.gz BPVDKKSNAKUJNI-UHFFFAOYSA-N 1 2 482.580 5.362 50 0 JKAALO CC[N@H+](CCCNC(=O)c1nc(-c2ccc(Cl)cc2)n2c1CCCCC2)c1ccccc1 ZINC000009152934 554941460 /nfs/dbraw/zinc/94/14/60/554941460.db2.gz ZRQGVGDMCZGXNT-UHFFFAOYSA-N 1 2 451.014 5.576 50 0 JKAALO CC[N@@H+](CCCNC(=O)c1nc(-c2ccc(Cl)cc2)n2c1CCCCC2)c1ccccc1 ZINC000009152934 554941461 /nfs/dbraw/zinc/94/14/61/554941461.db2.gz ZRQGVGDMCZGXNT-UHFFFAOYSA-N 1 2 451.014 5.576 50 0 JKAALO CCOc1ccc(C(=O)Nc2ccc3[nH+]c(Nc4cccc(Cl)c4)cc(C)c3c2)cc1OCC ZINC000009153334 554942690 /nfs/dbraw/zinc/94/26/90/554942690.db2.gz LZPAKQJHHUPIAL-UHFFFAOYSA-N 1 2 475.976 6.990 50 0 JKAALO COc1ccc(NC(=O)c2ccc(NC(=O)C[N@@H+]3CCC[C@@H]3c3nc4ccccc4s3)cc2)cc1 ZINC000009218735 554987429 /nfs/dbraw/zinc/98/74/29/554987429.db2.gz LNWLJJPUPAVIIS-HSZRJFAPSA-N 1 2 486.597 5.333 50 0 JKAALO COc1ccc(NC(=O)c2ccc(NC(=O)C[N@H+]3CCC[C@@H]3c3nc4ccccc4s3)cc2)cc1 ZINC000009218735 554987432 /nfs/dbraw/zinc/98/74/32/554987432.db2.gz LNWLJJPUPAVIIS-HSZRJFAPSA-N 1 2 486.597 5.333 50 0 JKAALO C[C@H](Sc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000009221352 554990454 /nfs/dbraw/zinc/99/04/54/554990454.db2.gz QDRAWJVQHHCFAQ-INIZCTEOSA-N 1 2 475.540 5.001 50 0 JKAALO C[C@H](c1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3)[NH+]1CCC(c2nc3ccccc3s2)CC1 ZINC000009222184 554990969 /nfs/dbraw/zinc/99/09/69/554990969.db2.gz NMCLCLWUVWXDEA-LSDHHAIUSA-N 1 2 464.660 5.660 50 0 JKAALO COc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)Nc1ccc([NH+]2CCC(C)CC2)cc1 ZINC000009228279 555001914 /nfs/dbraw/zinc/00/19/14/555001914.db2.gz CPUDCCCSSLJIBE-UHFFFAOYSA-N 1 2 455.580 5.004 50 0 JKAALO C[C@@H](c1nnc(SCc2cc3ccccc3nc2Cl)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000009245046 555020660 /nfs/dbraw/zinc/02/06/60/555020660.db2.gz MOJKCYALSYIVQZ-AWEZNQCLSA-N 1 2 458.418 6.037 50 0 JKAALO COc1ccccc1NC(=O)c1ccc(NC(=O)C[N@@H+]2CCC[C@H]2c2nc3ccccc3s2)cc1 ZINC000009245095 555020983 /nfs/dbraw/zinc/02/09/83/555020983.db2.gz ZHKCRAKIEFIUFD-QFIPXVFZSA-N 1 2 486.597 5.333 50 0 JKAALO COc1ccccc1NC(=O)c1ccc(NC(=O)C[N@H+]2CCC[C@H]2c2nc3ccccc3s2)cc1 ZINC000009245095 555020986 /nfs/dbraw/zinc/02/09/86/555020986.db2.gz ZHKCRAKIEFIUFD-QFIPXVFZSA-N 1 2 486.597 5.333 50 0 JKAALO COc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CC[N@@H+]2CC(=O)Nc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000009281463 555050762 /nfs/dbraw/zinc/05/07/62/555050762.db2.gz LDXVWFULKHKEMT-OWAUWMPXSA-N 1 2 493.431 5.317 50 0 JKAALO COc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CC[N@H+]2CC(=O)Nc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000009281463 555050763 /nfs/dbraw/zinc/05/07/63/555050763.db2.gz LDXVWFULKHKEMT-OWAUWMPXSA-N 1 2 493.431 5.317 50 0 JKAALO COc1cccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3[nH+]c4ccccc4n32)c1OC ZINC000009288262 555061827 /nfs/dbraw/zinc/06/18/27/555061827.db2.gz QGFDNBWZPHZAAQ-QHCPKHFHSA-N 1 2 458.493 5.120 50 0 JKAALO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000009288539 555062486 /nfs/dbraw/zinc/06/24/86/555062486.db2.gz PUHSMYMBFDBUBJ-HSZRJFAPSA-N 1 2 463.368 6.579 50 0 JKAALO COc1cccc([C@@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)Nc3[nH+]c4ccccc4n32)c1OC ZINC000009289250 555063696 /nfs/dbraw/zinc/06/36/96/555063696.db2.gz ZOIJJEZGZLUJLZ-XMMPIXPASA-N 1 2 454.530 5.290 50 0 JKAALO 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JKAALO Cc1cc(N2C[C@H](C)C[C@@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)N3CCC(C)CC3)cc12 ZINC000009598397 555416408 /nfs/dbraw/zinc/41/64/08/555416408.db2.gz YRHMYTPMNPBQNB-WOJBJXKFSA-N 1 2 450.627 5.003 50 0 JKAALO Cc1cc(N2C[C@H](C)C[C@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)N3CCC[C@@H](C)C3)cc12 ZINC000009598411 555416414 /nfs/dbraw/zinc/41/64/14/555416414.db2.gz PSGMSWRDXVFCBM-AQNXPRMDSA-N 1 2 450.627 5.003 50 0 JKAALO Cc1cc(N2C[C@H](C)C[C@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)NCc3ccc(F)cc3)cc12 ZINC000009598422 555416447 /nfs/dbraw/zinc/41/64/47/555416447.db2.gz PKTINTXDCMVUOA-KDURUIRLSA-N 1 2 476.596 5.200 50 0 JKAALO CC[N@H+](CCCNC(=O)CSc1c2cc(Cl)ccc2nc2c1CCCC2)c1ccccc1 ZINC000009693742 555422833 /nfs/dbraw/zinc/42/28/33/555422833.db2.gz AHTOWTIMFZLHOI-UHFFFAOYSA-N 1 2 468.066 5.892 50 0 JKAALO CC[N@@H+](CCCNC(=O)CSc1c2cc(Cl)ccc2nc2c1CCCC2)c1ccccc1 ZINC000009693742 555422836 /nfs/dbraw/zinc/42/28/36/555422836.db2.gz AHTOWTIMFZLHOI-UHFFFAOYSA-N 1 2 468.066 5.892 50 0 JKAALO COc1cccc(NCc2nnc(SCc3cn4cc(C)ccc4[nH+]3)n2C2CCCCC2)c1 ZINC000009607899 555434321 /nfs/dbraw/zinc/43/43/21/555434321.db2.gz ZFPSMQCVTVPBSE-UHFFFAOYSA-N 1 2 462.623 5.652 50 0 JKAALO Cc1cc(C)c(NC(=O)c2sc3nc4c(cc3c2N)C[N@@H+](Cc2ccccc2)CC4)c(C)c1 ZINC000009612071 555444093 /nfs/dbraw/zinc/44/40/93/555444093.db2.gz DWFYCGQYBTWPIY-UHFFFAOYSA-N 1 2 456.615 5.614 50 0 JKAALO Cc1cc(C)c(NC(=O)c2sc3nc4c(cc3c2N)C[N@H+](Cc2ccccc2)CC4)c(C)c1 ZINC000009612071 555444095 /nfs/dbraw/zinc/44/40/95/555444095.db2.gz DWFYCGQYBTWPIY-UHFFFAOYSA-N 1 2 456.615 5.614 50 0 JKAALO Cc1c(Cl)cccc1NC(=O)c1sc2nc3c(cc2c1N)C[N@@H+](Cc1ccccc1)CC3 ZINC000009612070 555444119 /nfs/dbraw/zinc/44/41/19/555444119.db2.gz ADVPGFJZWJWTMV-UHFFFAOYSA-N 1 2 463.006 5.651 50 0 JKAALO Cc1c(Cl)cccc1NC(=O)c1sc2nc3c(cc2c1N)C[N@H+](Cc1ccccc1)CC3 ZINC000009612070 555444122 /nfs/dbraw/zinc/44/41/22/555444122.db2.gz ADVPGFJZWJWTMV-UHFFFAOYSA-N 1 2 463.006 5.651 50 0 JKAALO C[C@@H](c1nnc(SCC(=O)N[C@@H]2CCCc3ccccc32)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000009729413 555464089 /nfs/dbraw/zinc/46/40/89/555464089.db2.gz NWLWQQCGWZXLEL-YADARESESA-N 1 2 493.652 5.239 50 0 JKAALO C[C@H](c1nnc(S[C@@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000009730862 555466917 /nfs/dbraw/zinc/46/69/17/555466917.db2.gz YLJFGGODPXERHC-CVEARBPZSA-N 1 2 496.637 5.272 50 0 JKAALO C[C@@H](Sc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)Nc1nc(-c2ccccc2)cs1 ZINC000009730865 555467010 /nfs/dbraw/zinc/46/70/10/555467010.db2.gz YLJFGGODPXERHC-HZPDHXFCSA-N 1 2 496.637 5.272 50 0 JKAALO O=C(COc1ccc2ccccc2c1)N1CC[NH+](Cc2cccc(Oc3ccccc3)c2)CC1 ZINC000013562919 555497852 /nfs/dbraw/zinc/49/78/52/555497852.db2.gz ZLGBFLXGQJNMPY-UHFFFAOYSA-N 1 2 452.554 5.355 50 0 JKAALO Cc1nc(-c2ccc(S(=O)(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)s2)cs1 ZINC000019834649 555506441 /nfs/dbraw/zinc/50/64/41/555506441.db2.gz YFLCNVNLHPKDNW-UHFFFAOYSA-N 1 2 495.695 5.276 50 0 JKAALO CCCCc1ccc(-c2cc(C(=O)NCC[NH+]3CCOCC3)c3cc(Br)ccc3n2)cc1 ZINC000019840744 555508571 /nfs/dbraw/zinc/50/85/71/555508571.db2.gz PDWNVBULXPHJER-UHFFFAOYSA-N 1 2 496.449 5.069 50 0 JKAALO C[N@@H+]1CCc2c(sc3nc(SCC(=O)c4ccc(Cl)cc4)n(-c4ccccc4)c(=O)c32)C1 ZINC000019866390 555521378 /nfs/dbraw/zinc/52/13/78/555521378.db2.gz OKGLISUKKMVBEO-UHFFFAOYSA-N 1 2 482.030 5.064 50 0 JKAALO C[N@H+]1CCc2c(sc3nc(SCC(=O)c4ccc(Cl)cc4)n(-c4ccccc4)c(=O)c32)C1 ZINC000019866390 555521383 /nfs/dbraw/zinc/52/13/83/555521383.db2.gz OKGLISUKKMVBEO-UHFFFAOYSA-N 1 2 482.030 5.064 50 0 JKAALO CC[C@@H](c1nnc(SCCOc2c(Cl)cccc2Cl)n1Cc1ccccc1)[NH+](C)C ZINC000009820150 555523279 /nfs/dbraw/zinc/52/32/79/555523279.db2.gz BYEYPOVVFRSIEN-IBGZPJMESA-N 1 2 465.450 5.817 50 0 JKAALO Nc1nc(SCc2ccc(Br)cc2)nc2sc3c(c21)CC[N@H+](Cc1ccccc1)C3 ZINC000019884150 555528086 /nfs/dbraw/zinc/52/80/86/555528086.db2.gz ADMLWAASDYXPNY-UHFFFAOYSA-N 1 2 497.487 5.887 50 0 JKAALO Nc1nc(SCc2ccc(Br)cc2)nc2sc3c(c21)CC[N@@H+](Cc1ccccc1)C3 ZINC000019884150 555528089 /nfs/dbraw/zinc/52/80/89/555528089.db2.gz ADMLWAASDYXPNY-UHFFFAOYSA-N 1 2 497.487 5.887 50 0 JKAALO COc1ccc(/N=c2\cc(-c3ccc(OC)c(C[NH+]4CCOCC4)c3)oc3ccccc32)cc1 ZINC000013608869 555532475 /nfs/dbraw/zinc/53/24/75/555532475.db2.gz DNRPZMLEILBDOZ-XLVZBRSZSA-N 1 2 456.542 5.182 50 0 JKAALO CCc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CC[NH+](Cc5ccccc5)CC4)c3N2)cc1 ZINC000019894441 555532680 /nfs/dbraw/zinc/53/26/80/555532680.db2.gz JCKDKTYLRSZZBV-DNQXCXABSA-N 1 2 497.565 5.064 50 0 JKAALO COc1ccc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c(Cl)c1Cl ZINC000019897181 555532985 /nfs/dbraw/zinc/53/29/85/555532985.db2.gz JZLPLNJFIWHLHZ-UHFFFAOYSA-N 1 2 491.440 5.098 50 0 JKAALO CC[N@H+](CCCNC(=O)C1CCN(c2nc3c(cc(C)cc3C)s2)CC1)c1cccc(C)c1 ZINC000009848246 555550466 /nfs/dbraw/zinc/55/04/66/555550466.db2.gz QDDBFWPNRPUQCK-UHFFFAOYSA-N 1 2 464.679 5.471 50 0 JKAALO CC[N@@H+](CCCNC(=O)C1CCN(c2nc3c(cc(C)cc3C)s2)CC1)c1cccc(C)c1 ZINC000009848246 555550469 /nfs/dbraw/zinc/55/04/69/555550469.db2.gz QDDBFWPNRPUQCK-UHFFFAOYSA-N 1 2 464.679 5.471 50 0 JKAALO CC[N@H+](CCCNC(=O)[C@H]1CCCN(c2nc3c(cc(C)cc3C)s2)C1)c1cccc(C)c1 ZINC000009848354 555550610 /nfs/dbraw/zinc/55/06/10/555550610.db2.gz GFHDERROBPVAOC-QFIPXVFZSA-N 1 2 464.679 5.471 50 0 JKAALO CC[N@@H+](CCCNC(=O)[C@H]1CCCN(c2nc3c(cc(C)cc3C)s2)C1)c1cccc(C)c1 ZINC000009848354 555550614 /nfs/dbraw/zinc/55/06/14/555550614.db2.gz GFHDERROBPVAOC-QFIPXVFZSA-N 1 2 464.679 5.471 50 0 JKAALO CSc1ccccc1NC(=O)[C@@H](C)Sc1nnc(C[NH+]2CCCCC2)n1-c1ccc(F)cc1 ZINC000009881587 555562134 /nfs/dbraw/zinc/56/21/34/555562134.db2.gz JGBLHYMZSGTIJI-QGZVFWFLSA-N 1 2 485.654 5.234 50 0 JKAALO COc1ccc(N2C(=O)/C(=C\c3cccs3)N=C2SCc2cn3cccc(C)c3[nH+]2)cc1Cl ZINC000009964006 555566045 /nfs/dbraw/zinc/56/60/45/555566045.db2.gz IZFJHZINTDBJEP-UDWIEESQSA-N 1 2 495.029 6.043 50 0 JKAALO Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)N1CC[NH+](Cc3ccccc3)CC1)CCCCC2 ZINC000019989127 555576259 /nfs/dbraw/zinc/57/62/59/555576259.db2.gz HEFOIERQKAHMCM-UHFFFAOYSA-N 1 2 487.669 5.536 50 0 JKAALO Cc1ccccc1-n1c(=O)c2c(nc1SCC(=O)c1ccc(Cl)cc1)sc1c2CC[N@@H+](C)C1 ZINC000019996767 555577108 /nfs/dbraw/zinc/57/71/08/555577108.db2.gz VASOVLGELHOGKB-UHFFFAOYSA-N 1 2 496.057 5.372 50 0 JKAALO Cc1ccccc1-n1c(=O)c2c(nc1SCC(=O)c1ccc(Cl)cc1)sc1c2CC[N@H+](C)C1 ZINC000019996767 555577112 /nfs/dbraw/zinc/57/71/12/555577112.db2.gz VASOVLGELHOGKB-UHFFFAOYSA-N 1 2 496.057 5.372 50 0 JKAALO CC(C)c1ccc(NC(=S)N(CCC[NH+]2CCOCC2)Cc2cccc3ccccc32)cc1 ZINC000013734977 555605509 /nfs/dbraw/zinc/60/55/09/555605509.db2.gz DNCDUSLPKFBOPF-UHFFFAOYSA-N 1 2 461.675 5.885 50 0 JKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000013778966 555617799 /nfs/dbraw/zinc/61/77/99/555617799.db2.gz RRBLMQDNOVZMLU-KIHHCIJBSA-N 1 2 495.406 5.520 50 0 JKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000013778966 555617802 /nfs/dbraw/zinc/61/78/02/555617802.db2.gz RRBLMQDNOVZMLU-KIHHCIJBSA-N 1 2 495.406 5.520 50 0 JKAALO COc1cccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2F)N2NC=NC2=[NH+]3)c1OC ZINC000013811023 555626951 /nfs/dbraw/zinc/62/69/51/555626951.db2.gz ZTZGLBDKDPCNGV-ZCYQVOJMSA-N 1 2 490.922 5.301 50 0 JKAALO Cc1ccc(C2=C(Cl)/C(=C\C[NH+]3CCOCC3)[C@H](c3ccc(F)cc3)c3ccccc3O2)cc1 ZINC000020102771 555634872 /nfs/dbraw/zinc/63/48/72/555634872.db2.gz KUABJNYBUYPDTM-ORVZPOCUSA-N 1 2 475.991 6.525 50 0 JKAALO Cc1ccc(C(C)C)c(OCc2nc3c4c5c(sc4ncn3n2)C[N@H+](Cc2ccccc2)CC5)c1 ZINC000020103311 555635649 /nfs/dbraw/zinc/63/56/49/555635649.db2.gz MAZAAHKQBJSSRN-UHFFFAOYSA-N 1 2 483.641 5.908 50 0 JKAALO Cc1ccc(C(C)C)c(OCc2nc3c4c5c(sc4ncn3n2)C[N@@H+](Cc2ccccc2)CC5)c1 ZINC000020103311 555635651 /nfs/dbraw/zinc/63/56/51/555635651.db2.gz MAZAAHKQBJSSRN-UHFFFAOYSA-N 1 2 483.641 5.908 50 0 JKAALO COc1c2c(cc3c1[C@@H](CC(=O)c1cc4c(cc1C)C(C)(C)[C@@H](C)CC4(C)C)[N@H+](C)CC3)OCO2 ZINC000020111917 555649009 /nfs/dbraw/zinc/64/90/09/555649009.db2.gz BHGMUXZBNIUQAD-FDDCHVKYSA-N 1 2 477.645 6.129 50 0 biogenic JKAALO COc1c2c(cc3c1[C@@H](CC(=O)c1cc4c(cc1C)C(C)(C)[C@@H](C)CC4(C)C)[N@@H+](C)CC3)OCO2 ZINC000020111917 555649011 /nfs/dbraw/zinc/64/90/11/555649011.db2.gz BHGMUXZBNIUQAD-FDDCHVKYSA-N 1 2 477.645 6.129 50 0 biogenic JKAALO Cc1cc(N2C[C@H](C)C[C@@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)Nc3ccc(F)cc3Cl)cc12 ZINC000020138544 555661734 /nfs/dbraw/zinc/66/17/34/555661734.db2.gz JMEBOVDIZHVQGZ-IAGOWNOFSA-N 1 2 497.014 6.175 50 0 JKAALO Cc1cc(N2C[C@H](C)C[C@@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)N(C)Cc3ccccc3)cc12 ZINC000020138572 555661747 /nfs/dbraw/zinc/66/17/47/555661747.db2.gz JVFPMLUWYVHENU-NHCUHLMSSA-N 1 2 472.633 5.403 50 0 JKAALO COc1ccc(-c2cc(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)c3ccccc3n2)cc1OC ZINC000020149503 555664966 /nfs/dbraw/zinc/66/49/66/555664966.db2.gz CERIVCWWZWMDNK-DHZHZOJOSA-N 1 2 493.607 5.390 50 0 JKAALO CCCCn1nc(C)c2c1nc(C1CC1)cc2C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000013961283 555665490 /nfs/dbraw/zinc/66/54/90/555665490.db2.gz CHUFGQYONSALQE-UHFFFAOYSA-N 1 2 466.029 5.029 50 0 JKAALO CCN(C(=O)CSc1nnc(C[NH+]2CCCCC2)n1Cc1ccccc1)c1cccc2ccccc21 ZINC000010289322 555674147 /nfs/dbraw/zinc/67/41/47/555674147.db2.gz PPQHCFNGYSZKKQ-UHFFFAOYSA-N 1 2 499.684 5.611 50 0 JKAALO CC[N@H+](CC(=O)Nc1ccc(C(=O)Nc2ccc(OC)cc2)cc1)Cc1ccc(Cl)s1 ZINC000014068329 555677228 /nfs/dbraw/zinc/67/72/28/555677228.db2.gz YXJMASOOBRMXMG-UHFFFAOYSA-N 1 2 457.983 5.123 50 0 JKAALO CC[N@@H+](CC(=O)Nc1ccc(C(=O)Nc2ccc(OC)cc2)cc1)Cc1ccc(Cl)s1 ZINC000014068329 555677231 /nfs/dbraw/zinc/67/72/31/555677231.db2.gz YXJMASOOBRMXMG-UHFFFAOYSA-N 1 2 457.983 5.123 50 0 JKAALO COC(=O)C[C@@H]([NH2+][C@@H]1c2ccccc2C(=O)N1CCc1ccc(Cl)cc1)c1cccc(F)c1 ZINC000020169516 555680459 /nfs/dbraw/zinc/68/04/59/555680459.db2.gz KTRKOSWQQIFAEN-NOZRDPDXSA-N 1 2 466.940 5.070 50 0 JKAALO CCOc1ccc(CC[NH2+][C@H](c2nnc(-c3ccccc3)o2)c2ccccc2Cl)cc1OCC ZINC000020178287 555683755 /nfs/dbraw/zinc/68/37/55/555683755.db2.gz HLJZYZYTQWKVFU-VWLOTQADSA-N 1 2 477.992 6.109 50 0 JKAALO CCC1=Nc2cc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)ccc2Sc2ccc(Cl)cc21 ZINC000020178915 555684406 /nfs/dbraw/zinc/68/44/06/555684406.db2.gz AQRQZDPZURLAHC-UHFFFAOYSA-N 1 2 476.045 6.293 50 0 JKAALO COc1ccc(NC(=O)c2ccc(NC(=O)C[N@H+](C)[C@@H](C)c3nc4ccccc4s3)cc2)cc1 ZINC000014093540 555685907 /nfs/dbraw/zinc/68/59/07/555685907.db2.gz OKFBNZUJTLPINY-KRWDZBQOSA-N 1 2 474.586 5.189 50 0 JKAALO COc1ccc(NC(=O)c2ccc(NC(=O)C[N@@H+](C)[C@@H](C)c3nc4ccccc4s3)cc2)cc1 ZINC000014093540 555685909 /nfs/dbraw/zinc/68/59/09/555685909.db2.gz OKFBNZUJTLPINY-KRWDZBQOSA-N 1 2 474.586 5.189 50 0 JKAALO Cc1cccc(N2CCN(C(=S)Nc3ccc4[nH+]c(N5CCCC5)cc(C)c4c3)C[C@@H]2C)c1 ZINC000020183138 555689910 /nfs/dbraw/zinc/68/99/10/555689910.db2.gz JJBSWFXGWWVRDM-NRFANRHFSA-N 1 2 459.663 5.359 50 0 JKAALO CCOc1ccc([C@@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)[NH+]2CCOCC2)cc1 ZINC000020193401 555694730 /nfs/dbraw/zinc/69/47/30/555694730.db2.gz MKLSLPHQKNVVSP-DEOSSOPVSA-N 1 2 450.604 5.438 50 0 JKAALO COc1ccc(OCCSc2nnc([C@H](C)[NH+]3CCCCC3)n2-c2ccc(OC)cc2)cc1 ZINC000010398437 555705518 /nfs/dbraw/zinc/70/55/18/555705518.db2.gz LRLAPVRZZIKCBO-IBGZPJMESA-N 1 2 468.623 5.003 50 0 JKAALO CCc1ccc2oc(=O)cc(C[NH+]3CCN(Cc4nc(-c5ccccc5Cl)oc4C)CC3)c2c1 ZINC000020213223 555707243 /nfs/dbraw/zinc/70/72/43/555707243.db2.gz UJGMJYFRXMZQFY-UHFFFAOYSA-N 1 2 477.992 5.290 50 0 JKAALO O=C(Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000014200593 555732329 /nfs/dbraw/zinc/73/23/29/555732329.db2.gz NQZUEHQOCWSHCV-UHFFFAOYSA-N 1 2 483.490 5.042 50 0 JKAALO Cc1cc(OC[C@H](O)C[N@H+](C)CC(=O)Nc2c(Cl)cccc2Cl)c(C(C)C)cc1Cl ZINC000014200966 555732577 /nfs/dbraw/zinc/73/25/77/555732577.db2.gz UGOANGDZVBWENS-OAHLLOKOSA-N 1 2 473.828 5.389 50 0 JKAALO Cc1cc(OC[C@H](O)C[N@@H+](C)CC(=O)Nc2c(Cl)cccc2Cl)c(C(C)C)cc1Cl ZINC000014200966 555732578 /nfs/dbraw/zinc/73/25/78/555732578.db2.gz UGOANGDZVBWENS-OAHLLOKOSA-N 1 2 473.828 5.389 50 0 JKAALO CC[C@@]1(c2cccc(Cl)c2)NC(=O)N(C[N@@H+]2CCc3sccc3[C@@H]2c2ccccc2)C1=O ZINC000014202055 555733510 /nfs/dbraw/zinc/73/35/10/555733510.db2.gz VAAPGGDHJRGIFX-DHLKQENFSA-N 1 2 466.006 5.164 50 0 JKAALO CC[C@@]1(c2cccc(Cl)c2)NC(=O)N(C[N@H+]2CCc3sccc3[C@@H]2c2ccccc2)C1=O ZINC000014202055 555733514 /nfs/dbraw/zinc/73/35/14/555733514.db2.gz VAAPGGDHJRGIFX-DHLKQENFSA-N 1 2 466.006 5.164 50 0 JKAALO CC(=O)N(c1nc(C[NH2+][C@H](c2cccs2)c2ccc(F)cc2)cs1)c1cccc(C)c1 ZINC000014241900 555743531 /nfs/dbraw/zinc/74/35/31/555743531.db2.gz YFLRZWPFUXKTCJ-QHCPKHFHSA-N 1 2 451.592 6.216 50 0 JKAALO CC[C@H](c1nnc(SCc2cc(Cl)c3c(c2)OCCCO3)n1Cc1ccccc1)[NH+](C)C ZINC000014244630 555746436 /nfs/dbraw/zinc/74/64/36/555746436.db2.gz BMZYGJDMEHOOKU-HXUWFJFHSA-N 1 2 473.042 5.446 50 0 JKAALO C[N@@H+]1CCc2c(sc3nc(SCc4ccc(Cl)cc4)n(-c4cccc(Cl)c4)c(=O)c23)C1 ZINC000020292331 555762017 /nfs/dbraw/zinc/76/20/17/555762017.db2.gz QARFRFKVKGDJIR-UHFFFAOYSA-N 1 2 488.465 6.034 50 0 JKAALO C[N@H+]1CCc2c(sc3nc(SCc4ccc(Cl)cc4)n(-c4cccc(Cl)c4)c(=O)c23)C1 ZINC000020292331 555762018 /nfs/dbraw/zinc/76/20/18/555762018.db2.gz QARFRFKVKGDJIR-UHFFFAOYSA-N 1 2 488.465 6.034 50 0 JKAALO CC[C@H](C)c1ccccc1NC(=O)CSc1nnc([C@H](C)[NH+]2CCCCC2)n1-c1ccccc1 ZINC000011214671 555767344 /nfs/dbraw/zinc/76/73/44/555767344.db2.gz VPYBIUBJVGYNSC-SFTDATJTSA-N 1 2 477.678 6.059 50 0 JKAALO C[N@@H+]1CCc2c(sc3nc(SCc4ccccc4)n(-c4cccc(Cl)c4)c(=O)c23)C1 ZINC000020325182 555772873 /nfs/dbraw/zinc/77/28/73/555772873.db2.gz OMUWYKOWLDIQMV-UHFFFAOYSA-N 1 2 454.020 5.381 50 0 JKAALO C[N@H+]1CCc2c(sc3nc(SCc4ccccc4)n(-c4cccc(Cl)c4)c(=O)c23)C1 ZINC000020325182 555772875 /nfs/dbraw/zinc/77/28/75/555772875.db2.gz OMUWYKOWLDIQMV-UHFFFAOYSA-N 1 2 454.020 5.381 50 0 JKAALO CCOc1ccc(-n2c(=O)c3c4c(sc3nc2SCc2ccccc2Cl)C[N@@H+](C)CC4)cc1 ZINC000020325782 555772929 /nfs/dbraw/zinc/77/29/29/555772929.db2.gz CJHBQLQIBANGBH-UHFFFAOYSA-N 1 2 498.073 5.780 50 0 JKAALO CCOc1ccc(-n2c(=O)c3c4c(sc3nc2SCc2ccccc2Cl)C[N@H+](C)CC4)cc1 ZINC000020325782 555772933 /nfs/dbraw/zinc/77/29/33/555772933.db2.gz CJHBQLQIBANGBH-UHFFFAOYSA-N 1 2 498.073 5.780 50 0 JKAALO Cc1ccc(NC(=O)c2ccccc2OCc2cn3cccc(C)c3[nH+]2)c(Br)c1 ZINC000011373980 555775794 /nfs/dbraw/zinc/77/57/94/555775794.db2.gz BERDPAAPTJMHHW-UHFFFAOYSA-N 1 2 450.336 5.545 50 0 JKAALO C[C@H](c1nnc(SCc2nc(-c3cccc(Cl)c3)no2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000011416212 555779006 /nfs/dbraw/zinc/77/90/06/555779006.db2.gz WSQXLJLHTZINLC-MRXNPFEDSA-N 1 2 499.015 5.949 50 0 JKAALO Cc1cc(Nc2cccc(C(F)(F)F)c2)[nH+]c2ccc(NC(=O)c3ccccc3Cl)cc12 ZINC000020532812 555803502 /nfs/dbraw/zinc/80/35/02/555803502.db2.gz HYQXDELAJFEVRP-UHFFFAOYSA-N 1 2 455.867 7.211 50 0 JKAALO Cc1cc(Nc2cccc(C(F)(F)F)c2)[nH+]c2ccc(NC(=O)c3ccc(F)cc3Cl)cc12 ZINC000020532815 555803550 /nfs/dbraw/zinc/80/35/50/555803550.db2.gz GTZOFFYFIGFBCC-UHFFFAOYSA-N 1 2 473.857 7.350 50 0 JKAALO COc1ccc(CC(=O)Nc2ccc3[nH+]c(Nc4cccc(C(F)(F)F)c4)cc(C)c3c2)cc1 ZINC000020532836 555803784 /nfs/dbraw/zinc/80/37/84/555803784.db2.gz REIRKTZQYZXJTC-UHFFFAOYSA-N 1 2 465.475 6.495 50 0 JKAALO Cc1cc(Nc2cccc(C(F)(F)F)c2)[nH+]c2ccc(NC(=O)Cc3c(F)cccc3Cl)cc12 ZINC000020532830 555803793 /nfs/dbraw/zinc/80/37/93/555803793.db2.gz JYINWZQGBQDNQP-UHFFFAOYSA-N 1 2 487.884 7.279 50 0 JKAALO Cc1cc(Nc2cccc(C(F)(F)F)c2)[nH+]c2ccc(NC(=O)c3cc4ccccc4[nH]3)cc12 ZINC000020532846 555803891 /nfs/dbraw/zinc/80/38/91/555803891.db2.gz RSKOCMKJPZZIFF-UHFFFAOYSA-N 1 2 460.459 7.039 50 0 JKAALO Cc1c(C)n(C)c2ccc(C(=O)Nc3ccc4[nH+]c(Nc5cccc(Cl)c5)cc(C)c4c3)cc12 ZINC000020532871 555803911 /nfs/dbraw/zinc/80/39/11/555803911.db2.gz SCOVSRYTQAEDFN-UHFFFAOYSA-N 1 2 468.988 7.301 50 0 JKAALO O=C(Cc1csc(-c2ccsc2)n1)Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2 ZINC000011767050 555812082 /nfs/dbraw/zinc/81/20/82/555812082.db2.gz MMJKRHWFCVURDJ-UHFFFAOYSA-N 1 2 452.630 5.068 50 0 JKAALO O=C(Cc1csc(-c2ccsc2)n1)Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000011767050 555812085 /nfs/dbraw/zinc/81/20/85/555812085.db2.gz MMJKRHWFCVURDJ-UHFFFAOYSA-N 1 2 452.630 5.068 50 0 JKAALO CCCC[N@H+](CCCNC(=O)c1c2c(nc3ccccc31)C(=O)N(C1CCCCC1)C2)c1ccccc1 ZINC000020597937 555840324 /nfs/dbraw/zinc/84/03/24/555840324.db2.gz MPLAXBIMMFFAQE-UHFFFAOYSA-N 1 2 498.671 5.950 50 0 JKAALO CCCC[N@@H+](CCCNC(=O)c1c2c(nc3ccccc31)C(=O)N(C1CCCCC1)C2)c1ccccc1 ZINC000020597937 555840328 /nfs/dbraw/zinc/84/03/28/555840328.db2.gz MPLAXBIMMFFAQE-UHFFFAOYSA-N 1 2 498.671 5.950 50 0 JKAALO CN(C(=O)COc1ccc(-c2csc3ccccc32)cc1C[NH+]1CCOCC1)C1CCCCC1 ZINC000014992518 555842295 /nfs/dbraw/zinc/84/22/95/555842295.db2.gz VKWXZWJYHNXIJB-UHFFFAOYSA-N 1 2 478.658 5.570 50 0 JKAALO Cc1cccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)CC2)c1 ZINC000021159932 555850159 /nfs/dbraw/zinc/85/01/59/555850159.db2.gz AIRUJDWYWDUPHU-TZBSWOFLSA-N 1 2 458.650 5.550 50 0 JKAALO Cc1ccc(C)c(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)CC2)c1 ZINC000021159704 555850180 /nfs/dbraw/zinc/85/01/80/555850180.db2.gz HPRSFCAHJWHNRT-POGFHVCPSA-N 1 2 472.677 5.859 50 0 JKAALO CCCCN1C(=O)CC[C@H](C(=O)Nc2nc(C[NH+]3CCC(C)CC3)cs2)[C@@H]1c1ccccc1OC ZINC000021135738 555850220 /nfs/dbraw/zinc/85/02/20/555850220.db2.gz FVKIRZYCGQRVLO-DHLKQENFSA-N 1 2 498.693 5.102 50 0 JKAALO COCc1ccc(C(=O)N2CCC(n3c(CCc4ccccc4OC)[nH+]c4ccccc43)CC2)o1 ZINC000011911675 555859707 /nfs/dbraw/zinc/85/97/07/555859707.db2.gz WKSZJTPRGRGBHU-UHFFFAOYSA-N 1 2 473.573 5.047 50 0 JKAALO Cc1ccc([C@@H](C2Sc3ncnn3C2=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000022027254 555864229 /nfs/dbraw/zinc/86/42/29/555864229.db2.gz GWCKRJRTGQZBJK-SANMLTNESA-N 1 2 495.652 5.301 50 0 JKAALO CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)N3CC[NH+](C/C=C/c4ccccc4)CC3)ccc21 ZINC000022038163 555865222 /nfs/dbraw/zinc/86/52/22/555865222.db2.gz FLJVZEXGAKUWHY-JYLQPTBZSA-N 1 2 466.629 5.472 50 0 JKAALO CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CC[NH+](Cc2csc(C(C)=O)c2)CC1 ZINC000015072167 555871167 /nfs/dbraw/zinc/87/11/67/555871167.db2.gz QBZFJABFXGCJEE-UHFFFAOYSA-N 1 2 453.526 5.358 50 0 JKAALO CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CC[NH+](Cc2nc(-c3ccccc3)no2)CC1 ZINC000015072513 555871540 /nfs/dbraw/zinc/87/15/40/555871540.db2.gz TYIOZVUWKKUKSA-UHFFFAOYSA-N 1 2 473.495 5.143 50 0 JKAALO COc1ccccc1-c1cc(CSc2nnc([C@H](C)[NH+]3CCCCC3)n2-c2ccccc2)on1 ZINC000022077956 555871843 /nfs/dbraw/zinc/87/18/43/555871843.db2.gz QCHAMGOXUOWNQB-IBGZPJMESA-N 1 2 475.618 5.770 50 0 JKAALO O=C(c1c[nH]c(=S)n1-c1ccccc1)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022201230 555884586 /nfs/dbraw/zinc/88/45/86/555884586.db2.gz MTMWKKFYUVEVRU-UHFFFAOYSA-N 1 2 490.579 5.360 50 0 JKAALO COc1ccc(C[NH+]2CCN(C(=O)COc3ccc4ccccc4c3)CC2)cc1OCc1ccccc1 ZINC000015413783 555905444 /nfs/dbraw/zinc/90/54/44/555905444.db2.gz FFHBVZKBFZYTRV-UHFFFAOYSA-N 1 2 496.607 5.151 50 0 JKAALO Cc1cccc(C)c1Nc1c(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)[nH+]c2ccc(Cl)cn21 ZINC000015414011 555905755 /nfs/dbraw/zinc/90/57/55/555905755.db2.gz VFSNWRBLLKTLQY-UHFFFAOYSA-N 1 2 476.064 8.316 50 0 JKAALO O=C(CSc1nnc(C[NH+]2CCCCC2)n1-c1ccccc1)N(Cc1ccco1)C1=CCCCC1 ZINC000012135372 555913028 /nfs/dbraw/zinc/91/30/28/555913028.db2.gz AMTJIPKBEYJQRX-UHFFFAOYSA-N 1 2 491.661 5.425 50 0 JKAALO C[C@H](NC(=O)CSc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)c1ccc(-c2ccccc2)cc1 ZINC000012134975 555913154 /nfs/dbraw/zinc/91/31/54/555913154.db2.gz PHTBXBBNLVLDAG-QFIPXVFZSA-N 1 2 497.668 5.500 50 0 JKAALO O=C(C[N@@H+]1CCc2sccc2[C@@H]1c1cccs1)Nc1ccc(Cl)cc1C(F)(F)F ZINC000015548592 555915139 /nfs/dbraw/zinc/91/51/39/555915139.db2.gz VIIORWACHQQUTE-LJQANCHMSA-N 1 2 456.942 6.068 50 0 JKAALO O=C(C[N@H+]1CCc2sccc2[C@@H]1c1cccs1)Nc1ccc(Cl)cc1C(F)(F)F ZINC000015548592 555915141 /nfs/dbraw/zinc/91/51/41/555915141.db2.gz VIIORWACHQQUTE-LJQANCHMSA-N 1 2 456.942 6.068 50 0 JKAALO O=C(CCc1ncc(-c2ccccc2Cl)o1)N1CC[NH+](Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000022278215 555916033 /nfs/dbraw/zinc/91/60/33/555916033.db2.gz OYHHYIROILNRDQ-UHFFFAOYSA-N 1 2 477.914 5.291 50 0 JKAALO C[NH+](C)[C@H](c1nnnn1[C@H](/C=C\c1ccc(Cl)cc1Cl)C(C)(C)C)c1ccc(Cl)cc1 ZINC000015636806 555920989 /nfs/dbraw/zinc/92/09/89/555920989.db2.gz OUWABLOVFHNQBS-NOYJIAFFSA-N 1 2 478.855 6.585 50 0 JKAALO Cc1nc([C@@H](C)[NH2+]Cc2cc3cc4c(cc3nc2OCc2cccc(F)c2)OCO4)cs1 ZINC000012149367 555921228 /nfs/dbraw/zinc/92/12/28/555921228.db2.gz RXWHEXQJHDITCV-CQSZACIVSA-N 1 2 451.523 5.297 50 0 JKAALO Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc(C(C)C)cc1)N(CCCn1cc[nH+]c1)C3=O ZINC000015671142 555927735 /nfs/dbraw/zinc/92/77/35/555927735.db2.gz VFGKBSYHCJLCKV-RUZDIDTESA-N 1 2 455.558 5.365 50 0 JKAALO CCC(CC)C(=O)N1CC[NH+](C[C@H](OCc2cccc(OC)c2)c2ccc(Cl)cc2)CC1 ZINC000022647935 555940403 /nfs/dbraw/zinc/94/04/03/555940403.db2.gz MWAOAXJONSOLDC-VWLOTQADSA-N 1 2 459.030 5.187 50 0 JKAALO CC[C@H](C)C(=O)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000022649323 555940828 /nfs/dbraw/zinc/94/08/28/555940828.db2.gz RGFXGAINZYIZRJ-SBUREZEXSA-N 1 2 450.957 5.066 50 0 JKAALO CC[C@H](C)c1ccccc1OC[C@@H](O)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022836256 555956221 /nfs/dbraw/zinc/95/62/21/555956221.db2.gz WARWMTJSACPRBM-IGKIAQTJSA-N 1 2 458.646 5.347 50 0 JKAALO CCc1nc2n(n1)C(=O)C([C@@H](c1ccc(C(C)C)cc1)[NH+]1CCN(c3ccccc3)CC1)S2 ZINC000022854559 555960941 /nfs/dbraw/zinc/96/09/41/555960941.db2.gz CJJGGKDETWBNQW-HSZRJFAPSA-N 1 2 461.635 5.094 50 0 JKAALO CC(C)c1ccc(S(=O)(=O)N(Cc2cc(C[NH+]3CCOCC3)cs2)c2ccc(F)cc2)cc1 ZINC000015730246 555972273 /nfs/dbraw/zinc/97/22/73/555972273.db2.gz HYNXGEAHWUCGTC-UHFFFAOYSA-N 1 2 488.650 5.238 50 0 JKAALO Cc1sc2nc(CN3CC[NH+](C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)nc(N)c2c1C ZINC000022922013 555975955 /nfs/dbraw/zinc/97/59/55/555975955.db2.gz LRYHNZOFCFBSJV-UHFFFAOYSA-N 1 2 479.600 5.076 50 0 JKAALO Cc1ccc(C(C)C)c(OC[C@H](O)C[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000022923000 555976087 /nfs/dbraw/zinc/97/60/87/555976087.db2.gz ZVUGPMKBUOXJRP-HHHXNRCGSA-N 1 2 458.646 5.265 50 0 JKAALO CCC(C)(C)c1ccc(OC[C@H](O)C[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000022925033 555977434 /nfs/dbraw/zinc/97/74/34/555977434.db2.gz YFFVLLSZGQTQSY-MUUNZHRXSA-N 1 2 472.673 5.521 50 0 JKAALO Cc1c(C(=O)N[C@@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)sc2nc(C3CC3)nc(C)c12 ZINC000022992590 555995862 /nfs/dbraw/zinc/99/58/62/555995862.db2.gz ZUYONDZOKSZJTO-GOSISDBHSA-N 1 2 451.983 5.092 50 0 JKAALO CCCSCCCNC(=O)c1ccc(-c2nc(C[NH+]3CCN(c4ccccc4)CC3)c(C)o2)cc1 ZINC000015785931 556005492 /nfs/dbraw/zinc/00/54/92/556005492.db2.gz DGJVVAWSLJVKAN-UHFFFAOYSA-N 1 2 492.689 5.235 50 0 JKAALO O=C(O/C(=C/c1[nH+]ccn1Cc1ccccc1Cl)c1ccc(F)cc1)c1ccc(F)cc1 ZINC000015799392 556007765 /nfs/dbraw/zinc/00/77/65/556007765.db2.gz ULPQGOMRMNCBMS-HZHRSRAPSA-N 1 2 450.872 6.218 50 0 JKAALO COc1cc2nc(SCc3cn4cccc(C)c4[nH+]3)n(CCC3=CCCCC3)c(=O)c2cc1OC ZINC000012535436 556008302 /nfs/dbraw/zinc/00/83/02/556008302.db2.gz VISMDKOYTFVMLJ-UHFFFAOYSA-N 1 2 490.629 5.553 50 0 JKAALO COc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000015821812 556010196 /nfs/dbraw/zinc/01/01/96/556010196.db2.gz RRLYDUQFTOQLFM-UHFFFAOYSA-N 1 2 478.658 5.223 50 0 JKAALO COC(=O)c1c(NC(=O)c2ccc3c(c2)CCCC3)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000015823483 556012027 /nfs/dbraw/zinc/01/20/27/556012027.db2.gz QFHNLYHRNDQRJP-UHFFFAOYSA-N 1 2 460.599 5.224 50 0 JKAALO COC(=O)c1c(NC(=O)c2ccc3c(c2)CCCC3)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000015823483 556012028 /nfs/dbraw/zinc/01/20/28/556012028.db2.gz QFHNLYHRNDQRJP-UHFFFAOYSA-N 1 2 460.599 5.224 50 0 JKAALO Cc1ccc(C)c(N2CC[NH+]([C@H](c3nnc(-c4ccc(Cl)cc4)o3)c3ccccc3)CC2)c1 ZINC000015830686 556017049 /nfs/dbraw/zinc/01/70/49/556017049.db2.gz IAEVDSAAJFWFMX-VWLOTQADSA-N 1 2 458.993 5.918 50 0 JKAALO Cc1ccc(C)c(N2CC[NH+]([C@@H](c3nnc(-c4ccc(Cl)cc4)o3)c3ccccc3)CC2)c1 ZINC000015830688 556017075 /nfs/dbraw/zinc/01/70/75/556017075.db2.gz IAEVDSAAJFWFMX-RUZDIDTESA-N 1 2 458.993 5.918 50 0 JKAALO CC(C)(C)c1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000015838092 556021663 /nfs/dbraw/zinc/02/16/63/556021663.db2.gz ZCEBSCQPDMQMFO-DEOSSOPVSA-N 1 2 495.019 5.011 50 0 JKAALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)nc(C)[nH+]2)cc1 ZINC000015838409 556021935 /nfs/dbraw/zinc/02/19/35/556021935.db2.gz MCPJGCXGTJUWSC-UHFFFAOYSA-N 1 2 458.953 6.878 50 0 JKAALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)[nH+]c(C)n2)cc1 ZINC000015838409 556021939 /nfs/dbraw/zinc/02/19/39/556021939.db2.gz MCPJGCXGTJUWSC-UHFFFAOYSA-N 1 2 458.953 6.878 50 0 JKAALO Clc1ccc(SCc2nc3sc4c(c3c(Oc3ccc(-n5cc[nH+]c5)cc3)n2)CCC4)cc1 ZINC000012546371 556022266 /nfs/dbraw/zinc/02/22/66/556022266.db2.gz XMLWNSSUOBYLGU-UHFFFAOYSA-N 1 2 491.041 7.104 50 0 JKAALO CCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153725 556024113 /nfs/dbraw/zinc/02/41/13/556024113.db2.gz QKMOYNOFGTZRTB-UHFFFAOYSA-N 1 2 485.005 5.154 50 0 JKAALO CCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153725 556024115 /nfs/dbraw/zinc/02/41/15/556024115.db2.gz QKMOYNOFGTZRTB-UHFFFAOYSA-N 1 2 485.005 5.154 50 0 JKAALO CCOC(=O)c1c(NC(=O)Cc2cccc3ccccc32)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153724 556024126 /nfs/dbraw/zinc/02/41/26/556024126.db2.gz CWNWSFPYGRRFQW-UHFFFAOYSA-N 1 2 484.621 5.818 50 0 JKAALO CCOC(=O)c1c(NC(=O)Cc2cccc3ccccc32)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153724 556024129 /nfs/dbraw/zinc/02/41/29/556024129.db2.gz CWNWSFPYGRRFQW-UHFFFAOYSA-N 1 2 484.621 5.818 50 0 JKAALO Cc1nc2n(n1)C(=O)C([C@H](c1ccc(Cl)cc1)[NH+]1CCC(Cc3ccccc3)CC1)S2 ZINC000023156942 556025300 /nfs/dbraw/zinc/02/53/00/556025300.db2.gz HIKJUAMQFXSKQE-NRFANRHFSA-N 1 2 453.011 5.502 50 0 JKAALO Cc1nc2n(n1)C(=O)C([C@H](c1ccc(C(C)C)cc1)[NH+]1CCN(c3cccc(Cl)c3)CC1)S2 ZINC000023157217 556025494 /nfs/dbraw/zinc/02/54/94/556025494.db2.gz DTCPAPUQYPGWND-QFIPXVFZSA-N 1 2 482.053 5.493 50 0 JKAALO C[C@@H](c1nnc(SCc2csc(Nc3ccccc3)n2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000012549057 556028212 /nfs/dbraw/zinc/02/82/12/556028212.db2.gz VJXLDDWIKGEDGP-HNNXBMFYSA-N 1 2 454.600 5.521 50 0 JKAALO COc1cccc([C@@H](c2oc3ccccc3c2NC(=O)c2ccc(C)cc2)[NH+]2CCOCC2)c1 ZINC000015859578 556030822 /nfs/dbraw/zinc/03/08/22/556030822.db2.gz OFOIIOXGRPFXKK-SANMLTNESA-N 1 2 456.542 5.424 50 0 JKAALO Cc1cccc2c(C(=O)Nc3ccc(CCc4[nH]c5ccccc5[nH+]4)cc3)cc(-c3ccccc3)nc12 ZINC000015861914 556034126 /nfs/dbraw/zinc/03/41/26/556034126.db2.gz BFRKUTCTQUHQGX-UHFFFAOYSA-N 1 2 482.587 7.124 50 0 JKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)CCc3ccccc3)CC2)OCc2ccc(C)cc2)c1 ZINC000023326681 556041733 /nfs/dbraw/zinc/04/17/33/556041733.db2.gz BBGSIARXFGWHDW-LJAQVGFWSA-N 1 2 472.629 5.039 50 0 JKAALO O=C(C[N@@H+](Cc1cccs1)C[C@@H]1CCCO1)N1N=C(c2cccs2)C[C@@H]1c1cccs1 ZINC000023330151 556042361 /nfs/dbraw/zinc/04/23/61/556042361.db2.gz UZRLEAKDVWEPLV-FXAWDEMLSA-N 1 2 471.673 5.230 50 0 JKAALO O=C(C[N@H+](Cc1cccs1)C[C@@H]1CCCO1)N1N=C(c2cccs2)C[C@@H]1c1cccs1 ZINC000023330151 556042363 /nfs/dbraw/zinc/04/23/63/556042363.db2.gz UZRLEAKDVWEPLV-FXAWDEMLSA-N 1 2 471.673 5.230 50 0 JKAALO Cc1ccc(NC(=O)N2CC[NH+](C[C@H](OCc3cccc(C)c3)c3ccc(Cl)cc3)CC2)cc1 ZINC000023331741 556042963 /nfs/dbraw/zinc/04/29/63/556042963.db2.gz AYOKXWCOKGVCRK-MHZLTWQESA-N 1 2 478.036 6.064 50 0 JKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3ccccc3)CC2)OCc2cccc(Cl)c2)c1 ZINC000023331974 556043030 /nfs/dbraw/zinc/04/30/30/556043030.db2.gz FKKDJXGRMHHDNY-SANMLTNESA-N 1 2 464.993 5.065 50 0 JKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3cccc(F)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000023331922 556043091 /nfs/dbraw/zinc/04/30/91/556043091.db2.gz WQIFYTGYMROZEP-SANMLTNESA-N 1 2 466.984 5.503 50 0 JKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3ccccc3F)CC2)c2ccc(Cl)cc2)c1 ZINC000023332489 556043353 /nfs/dbraw/zinc/04/33/53/556043353.db2.gz PUDBWEQZYKZHEB-AREMUKBSSA-N 1 2 466.984 5.503 50 0 JKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3ccccc3F)CC2)c2ccc(Cl)cc2)c1 ZINC000023332487 556043360 /nfs/dbraw/zinc/04/33/60/556043360.db2.gz PUDBWEQZYKZHEB-SANMLTNESA-N 1 2 466.984 5.503 50 0 JKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)[C@@H]3C[C@H]3c3ccccc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023334341 556043630 /nfs/dbraw/zinc/04/36/30/556043630.db2.gz PXKNLFBGPVEJFH-ZGIBFIJWSA-N 1 2 489.059 5.854 50 0 JKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)CCc3ccccc3)CC2)OCc2cccc(Cl)c2)c1 ZINC000023334071 556043686 /nfs/dbraw/zinc/04/36/86/556043686.db2.gz OQDFUTBGCRYTFW-MUUNZHRXSA-N 1 2 493.047 5.384 50 0 JKAALO O=C(Cc1ccc(F)cc1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Br)cc2)CC1 ZINC000023333605 556043702 /nfs/dbraw/zinc/04/37/02/556043702.db2.gz UKBGERHYUAGWGZ-RUZDIDTESA-N 1 2 467.382 5.065 50 0 JKAALO Cc1oc(C(C)(C)C)cc1C(=O)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023334805 556044226 /nfs/dbraw/zinc/04/42/26/556044226.db2.gz JCHWXAMEFIXDPI-VWLOTQADSA-N 1 2 451.010 6.086 50 0 JKAALO COc1ccc(-c2nc3ccccc3c3nnc(SCc4[nH+]cc(C)c(OC)c4C)n32)cc1 ZINC000015868034 556044485 /nfs/dbraw/zinc/04/44/85/556044485.db2.gz VOINVKVUYUTGBA-UHFFFAOYSA-N 1 2 457.559 5.266 50 0 JKAALO COc1ccc(NC(=O)N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(C)c1 ZINC000023335389 556044580 /nfs/dbraw/zinc/04/45/80/556044580.db2.gz AMIACRMOLMEANU-UHFFFAOYSA-N 1 2 451.517 5.221 50 0 JKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3cccc(C)c3)CC2)OCc2cccc(Cl)c2)c1 ZINC000023335557 556044866 /nfs/dbraw/zinc/04/48/66/556044866.db2.gz WJZSXLRDXVYQIU-HHHXNRCGSA-N 1 2 479.020 5.373 50 0 JKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3ccccc3Cl)CC2)c2ccc(Cl)cc2)c1 ZINC000023335494 556044880 /nfs/dbraw/zinc/04/48/80/556044880.db2.gz FXKNYAHLWJGVCR-AREMUKBSSA-N 1 2 483.439 6.018 50 0 JKAALO CC[C@H](C(=O)N1CC[NH+](C[C@@H](OCc2ccc(C)cc2)c2cccc(OC)c2)CC1)c1ccccc1 ZINC000023335666 556045280 /nfs/dbraw/zinc/04/52/80/556045280.db2.gz GRGNRUVKMCEBMC-XZWHSSHBSA-N 1 2 486.656 5.600 50 0 JKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3sccc3C)CC2)OCc2ccc(C)cc2)c1 ZINC000023336096 556045759 /nfs/dbraw/zinc/04/57/59/556045759.db2.gz KMUJOKVURGYBTR-RUZDIDTESA-N 1 2 464.631 5.089 50 0 JKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3cccnc3Cl)CC2)c2ccc(Cl)cc2)c1 ZINC000023336244 556046186 /nfs/dbraw/zinc/04/61/86/556046186.db2.gz COHYZUROFIXDRF-XMMPIXPASA-N 1 2 484.427 5.413 50 0 JKAALO CCN(C(=O)CSc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1)c1cccc2ccccc21 ZINC000012558535 556048241 /nfs/dbraw/zinc/04/82/41/556048241.db2.gz IJAKTJQJAALDNN-SFHVURJKSA-N 1 2 477.609 5.327 50 0 JKAALO C[C@@H](NC(=O)CSc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1)c1cccc2ccccc21 ZINC000012558550 556048272 /nfs/dbraw/zinc/04/82/72/556048272.db2.gz BITPSUUHHAPOGA-MSOLQXFVSA-N 1 2 477.609 5.152 50 0 JKAALO CCCc1ccc(S(=O)(=O)Nc2ccc(CCc3[nH+]c4ccccc4n3CCC)cc2)cc1 ZINC000015870723 556050484 /nfs/dbraw/zinc/05/04/84/556050484.db2.gz GMPSQGNBWRHJHS-UHFFFAOYSA-N 1 2 461.631 5.985 50 0 JKAALO CCCn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2ccc(F)cc2F)cc1 ZINC000015870783 556051002 /nfs/dbraw/zinc/05/10/02/556051002.db2.gz OJINFWTVHYPESF-UHFFFAOYSA-N 1 2 455.530 5.311 50 0 JKAALO Cc1ccc(-n2cnn(CN(C)[C@@H](c3[nH+]ccn3C)c3ccc(Cl)cc3)c2=S)c(C)c1 ZINC000012560412 556052178 /nfs/dbraw/zinc/05/21/78/556052178.db2.gz WJUIAICXHKGRLG-OAQYLSRUSA-N 1 2 453.015 5.086 50 0 JKAALO Cc1ccc(-n2cnn(CN(C)[C@H](c3[nH+]ccn3C)c3ccc(Cl)cc3)c2=S)c(C)c1 ZINC000012560410 556052289 /nfs/dbraw/zinc/05/22/89/556052289.db2.gz WJUIAICXHKGRLG-NRFANRHFSA-N 1 2 453.015 5.086 50 0 JKAALO Cc1ccc(C(=O)N2CC[NH+](C[C@@H](OCc3c(F)cccc3F)c3ccc(Cl)cc3)CC2)cc1 ZINC000023424525 556052820 /nfs/dbraw/zinc/05/28/20/556052820.db2.gz CVKBAKKMPZFBMW-AREMUKBSSA-N 1 2 484.974 5.643 50 0 JKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)Nc3ccccc3F)CC2)OCc2cccc(Cl)c2)c1 ZINC000023425848 556053506 /nfs/dbraw/zinc/05/35/06/556053506.db2.gz NYYZRUUROHKOBN-SANMLTNESA-N 1 2 497.998 5.595 50 0 JKAALO O=C(c1cccc(C(F)(F)F)c1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023425781 556053618 /nfs/dbraw/zinc/05/36/18/556053618.db2.gz WPZIOTJEHKJXDS-HSZRJFAPSA-N 1 2 458.911 5.906 50 0 JKAALO COc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023426773 556053921 /nfs/dbraw/zinc/05/39/21/556053921.db2.gz ZRMAISDQGHZRBN-AREMUKBSSA-N 1 2 499.438 5.718 50 0 JKAALO O=C(c1c(Cl)cccc1Cl)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023426453 556053948 /nfs/dbraw/zinc/05/39/48/556053948.db2.gz WDOGQPMWLQGCHU-QHCPKHFHSA-N 1 2 459.804 6.194 50 0 JKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)Nc3cc(F)ccc3F)CC2)OCc2ccc(C)cc2)c1 ZINC000023426441 556053959 /nfs/dbraw/zinc/05/39/59/556053959.db2.gz ICNXPQVEZCIPLM-HHHXNRCGSA-N 1 2 495.570 5.389 50 0 JKAALO O=C(c1ccccc1C(F)(F)F)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023429731 556055011 /nfs/dbraw/zinc/05/50/11/556055011.db2.gz NWTUFQHQFUMARC-HSZRJFAPSA-N 1 2 458.911 5.906 50 0 JKAALO CSc1ncccc1C(=O)N1CC[NH+](C[C@H](OCc2cccc(C)c2)c2ccc(Cl)cc2)CC1 ZINC000023431820 556056241 /nfs/dbraw/zinc/05/62/41/556056241.db2.gz RQLUUYYRBCGQGL-VWLOTQADSA-N 1 2 496.076 5.481 50 0 JKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3sccc3C)CC2)c2ccc(Cl)cc2)c1 ZINC000023432033 556056276 /nfs/dbraw/zinc/05/62/76/556056276.db2.gz LQFDXDWNCCARQK-DEOSSOPVSA-N 1 2 485.049 5.434 50 0 JKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3sccc3C)CC2)OCc2cccc(Cl)c2)c1 ZINC000023433270 556056923 /nfs/dbraw/zinc/05/69/23/556056923.db2.gz BENMVKDIYBPKAO-XMMPIXPASA-N 1 2 485.049 5.434 50 0 JKAALO Cc1ccsc1C(=O)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023438565 556059216 /nfs/dbraw/zinc/05/92/16/556059216.db2.gz QEDKSJMIBVRXCX-QHCPKHFHSA-N 1 2 491.003 5.704 50 0 JKAALO Cc1nn(-c2ccccc2)c2c1[C@H](c1ccccn1)N1c3ccccc3N(Cc3ccccc3)C1=[NH+]2 ZINC000015911140 556065096 /nfs/dbraw/zinc/06/50/96/556065096.db2.gz LWZCLBODMWFSCI-NDEPHWFRSA-N 1 2 468.564 6.193 50 0 JKAALO CCOc1ccc(-c2cc(C(=O)NCCCn3cc[nH+]c3)c3cc(Br)ccc3n2)cc1 ZINC000015919280 556066679 /nfs/dbraw/zinc/06/66/79/556066679.db2.gz MJRQQIMEMIMUAP-UHFFFAOYSA-N 1 2 479.378 5.080 50 0 JKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3oc4ccccc4c3C)CC2)OCc2ccc(C)cc2)c1 ZINC000023461784 556072499 /nfs/dbraw/zinc/07/24/99/556072499.db2.gz NXKHWPQMGOSRCP-GDLZYMKVSA-N 1 2 498.623 5.774 50 0 JKAALO Cc1cc2oc(=O)cc(CSc3nnc([C@@H](C)[NH+](C)C)n3-c3ccc(F)cc3)c2cc1C ZINC000023483177 556074943 /nfs/dbraw/zinc/07/49/43/556074943.db2.gz JOPFZLWFLULYRI-MRXNPFEDSA-N 1 2 452.555 5.045 50 0 JKAALO O=C(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)NCCc1[nH+]ccn1Cc1ccccc1 ZINC000012574837 556075059 /nfs/dbraw/zinc/07/50/59/556075059.db2.gz PZIKGEMHPXOFQX-UHFFFAOYSA-N 1 2 496.014 5.339 50 0 JKAALO Cc1cc2oc(=O)cc(CSc3nnc([C@H](C)[NH+](C)C)n3-c3ccc(F)cc3)c2cc1C ZINC000023483178 556075112 /nfs/dbraw/zinc/07/51/12/556075112.db2.gz JOPFZLWFLULYRI-INIZCTEOSA-N 1 2 452.555 5.045 50 0 JKAALO C[C@H](NC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000023563790 556078857 /nfs/dbraw/zinc/07/88/57/556078857.db2.gz AUGQSLOZEDZBOO-HNNXBMFYSA-N 1 2 477.918 5.033 50 0 JKAALO C[C@@H](c1nc(=O)c2c(-c3ccccc3)csc2[nH]1)[NH+]1CCC(C(=O)Nc2ccccc2)CC1 ZINC000012582766 556080089 /nfs/dbraw/zinc/08/00/89/556080089.db2.gz YEXGZSSDHSOSDH-KRWDZBQOSA-N 1 2 458.587 5.063 50 0 JKAALO CC(C)c1cccc(C(C)C)c1NC(=O)CSc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1 ZINC000012590899 556086951 /nfs/dbraw/zinc/08/69/51/556086951.db2.gz RDKDARKZZKMORN-SFHVURJKSA-N 1 2 483.657 6.007 50 0 JKAALO COc1cccc2cc([C@H](C)N(CCC[NH+]3CCOCC3)C(=S)Nc3ccc(C)cc3)oc21 ZINC000015961349 556092727 /nfs/dbraw/zinc/09/27/27/556092727.db2.gz OWLUILQVKHDBJF-FQEVSTJZSA-N 1 2 467.635 5.232 50 0 JKAALO COc1cccc2cc([C@H](C)N(CCC[NH+]3CCOCC3)C(=S)Nc3cccc(C)c3C)oc21 ZINC000015961368 556092774 /nfs/dbraw/zinc/09/27/74/556092774.db2.gz SNXDWHBPMFWDKE-NRFANRHFSA-N 1 2 481.662 5.541 50 0 JKAALO CCOC(=O)c1c(-c2cccs2)csc1NC(=O)C[N@H+](C)CCOc1ccc(Cl)cc1 ZINC000012630642 556093406 /nfs/dbraw/zinc/09/34/06/556093406.db2.gz VCYNKPGDEIGCGB-UHFFFAOYSA-N 1 2 479.023 5.256 50 0 JKAALO CCOC(=O)c1c(-c2cccs2)csc1NC(=O)C[N@@H+](C)CCOc1ccc(Cl)cc1 ZINC000012630642 556093407 /nfs/dbraw/zinc/09/34/07/556093407.db2.gz VCYNKPGDEIGCGB-UHFFFAOYSA-N 1 2 479.023 5.256 50 0 JKAALO C[C@@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1F ZINC000012644205 556097153 /nfs/dbraw/zinc/09/71/53/556097153.db2.gz ZWZHFQLANNNVBF-QWHCGFSZSA-N 1 2 482.412 5.455 50 0 JKAALO C[C@H](c1nnc(SCC(=O)N(Cc2ccccc2)c2ccccc2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000012738692 556106726 /nfs/dbraw/zinc/10/67/26/556106726.db2.gz VIEGQMYMZNNZMO-HXUWFJFHSA-N 1 2 489.620 5.355 50 0 JKAALO Brc1ccc(-c2nnc(C[N@@H+]3CCCC[C@@H]3c3nc4ccccc4s3)o2)cc1 ZINC000023982698 556110397 /nfs/dbraw/zinc/11/03/97/556110397.db2.gz LBMLEMZQWIYSKS-QGZVFWFLSA-N 1 2 455.381 5.836 50 0 JKAALO Brc1ccc(-c2nnc(C[N@H+]3CCCC[C@@H]3c3nc4ccccc4s3)o2)cc1 ZINC000023982698 556110400 /nfs/dbraw/zinc/11/04/00/556110400.db2.gz LBMLEMZQWIYSKS-QGZVFWFLSA-N 1 2 455.381 5.836 50 0 JKAALO CC(=O)N(c1nc(C[N@@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)cs1)c1cccc(C)c1C ZINC000023989996 556114032 /nfs/dbraw/zinc/11/40/32/556114032.db2.gz VLCBUHYCUJGANC-HXUWFJFHSA-N 1 2 476.671 6.434 50 0 JKAALO CC(=O)N(c1nc(C[N@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)cs1)c1cccc(C)c1C ZINC000023989996 556114035 /nfs/dbraw/zinc/11/40/35/556114035.db2.gz VLCBUHYCUJGANC-HXUWFJFHSA-N 1 2 476.671 6.434 50 0 JKAALO Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)c3cccc(Br)c3)cc2)[nH+]1 ZINC000024023337 556117073 /nfs/dbraw/zinc/11/70/73/556117073.db2.gz ZQMATZHCSMSNEY-UHFFFAOYSA-N 1 2 452.356 5.144 50 0 JKAALO CC(C)N(C(=O)CSc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1)C1CCCCC1 ZINC000024143951 556123304 /nfs/dbraw/zinc/12/33/04/556123304.db2.gz RKHTWVYRKCIQPI-QGZVFWFLSA-N 1 2 464.079 5.205 50 0 JKAALO CC(C)N(C(=O)CSc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1)C1CCCCC1 ZINC000024143954 556123333 /nfs/dbraw/zinc/12/33/33/556123333.db2.gz RKHTWVYRKCIQPI-KRWDZBQOSA-N 1 2 464.079 5.205 50 0 JKAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1cc(Br)c(Br)s1)c1ccc(Cl)cc1 ZINC000016262162 556131404 /nfs/dbraw/zinc/13/14/04/556131404.db2.gz YPWVJUKIZDPZIA-ZDUSSCGKSA-N 1 2 489.620 5.179 50 0 JKAALO Cn1cc[nH+]c1[C@H](NC(=O)c1cc(Br)c(Br)s1)c1ccc(Cl)cc1 ZINC000016262163 556131431 /nfs/dbraw/zinc/13/14/31/556131431.db2.gz YPWVJUKIZDPZIA-CYBMUJFWSA-N 1 2 489.620 5.179 50 0 JKAALO CCc1ccccc1N(C(C)=O)c1nc(C[NH+]2CCC(c3nc4ccccc4s3)CC2)cs1 ZINC000012913374 556132467 /nfs/dbraw/zinc/13/24/67/556132467.db2.gz IVTXVHYJCUIXSV-UHFFFAOYSA-N 1 2 476.671 6.379 50 0 JKAALO O=C(c1cc(-n2cnnc2)ccc1Cl)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000016400019 556137819 /nfs/dbraw/zinc/13/78/19/556137819.db2.gz BCRGFSKUSBYMDF-VWLOTQADSA-N 1 2 492.410 5.122 50 0 JKAALO COc1ccc(-c2nc(C[N@@H+]3CCC[C@@H]3c3ccc4c(c3)OCCCO4)cs2)c(OC)c1 ZINC000012948480 556159021 /nfs/dbraw/zinc/15/90/21/556159021.db2.gz PAJHLSGGORNHRL-OAQYLSRUSA-N 1 2 452.576 5.326 50 0 JKAALO COc1ccc(-c2nc(C[N@H+]3CCC[C@@H]3c3ccc4c(c3)OCCCO4)cs2)c(OC)c1 ZINC000012948480 556159023 /nfs/dbraw/zinc/15/90/23/556159023.db2.gz PAJHLSGGORNHRL-OAQYLSRUSA-N 1 2 452.576 5.326 50 0 JKAALO C[C@@H](c1nnc(SCCCC(=O)c2cccs2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000024918715 556163085 /nfs/dbraw/zinc/16/30/85/556163085.db2.gz CEACOEXGKLDDDH-KRWDZBQOSA-N 1 2 458.628 5.770 50 0 JKAALO CC(=O)N(c1nc(C[N@@H+]2CCC[C@H](c3nc4ccccc4s3)C2)cs1)c1c(C)cccc1C ZINC000024980327 556167988 /nfs/dbraw/zinc/16/79/88/556167988.db2.gz SLVLOQBFDSHBAD-FQEVSTJZSA-N 1 2 476.671 6.434 50 0 JKAALO CC(=O)N(c1nc(C[N@H+]2CCC[C@H](c3nc4ccccc4s3)C2)cs1)c1c(C)cccc1C ZINC000024980327 556167992 /nfs/dbraw/zinc/16/79/92/556167992.db2.gz SLVLOQBFDSHBAD-FQEVSTJZSA-N 1 2 476.671 6.434 50 0 JKAALO COc1ccc(NC(=O)C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2cccs2)cc1Cl ZINC000012986922 556180872 /nfs/dbraw/zinc/18/08/72/556180872.db2.gz SKMNOFBYONAKRC-DEOSSOPVSA-N 1 2 472.994 5.014 50 0 JKAALO COc1ccc(NC(=O)C[N@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2cccs2)cc1Cl ZINC000012986922 556180874 /nfs/dbraw/zinc/18/08/74/556180874.db2.gz SKMNOFBYONAKRC-DEOSSOPVSA-N 1 2 472.994 5.014 50 0 JKAALO COc1ccc(-c2cc(CSc3nnc([C@H](C)[NH+]4CCCCC4)n3-c3ccc(F)cc3)on2)cc1 ZINC000012991227 556184174 /nfs/dbraw/zinc/18/41/74/556184174.db2.gz PGAPZLFHLWLETB-SFHVURJKSA-N 1 2 493.608 5.909 50 0 JKAALO O=C(c1cccc(F)c1F)N1CC[NH+](Cc2cccc(-c3noc(-c4cccc(Cl)c4)n3)c2)CC1 ZINC000025145879 556184466 /nfs/dbraw/zinc/18/44/66/556184466.db2.gz TZQUSMZDJCKVFX-UHFFFAOYSA-N 1 2 494.929 5.293 50 0 JKAALO Cc1ccc([C@H](c2ccccc2)[NH+]2CCN(S(=O)(=O)c3cccc4ccccc43)CC2)cc1 ZINC000025146903 556185551 /nfs/dbraw/zinc/18/55/51/556185551.db2.gz NTYRWJYGDPKVOH-NDEPHWFRSA-N 1 2 456.611 5.244 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@H+](CC(=O)Nc1ccc(SC)cc1)CC2 ZINC000012993983 556186835 /nfs/dbraw/zinc/18/68/35/556186835.db2.gz BNUNKDALIUWJPT-DEOSSOPVSA-N 1 2 454.617 5.073 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@@H+](CC(=O)Nc1ccc(SC)cc1)CC2 ZINC000012993983 556186838 /nfs/dbraw/zinc/18/68/38/556186838.db2.gz BNUNKDALIUWJPT-DEOSSOPVSA-N 1 2 454.617 5.073 50 0 JKAALO Cc1ccc(N2C(=O)C[C@@H](C(=O)Nc3cccc(Cn4cc[nH+]c4)c3)[C@@H]2c2cccs2)cc1 ZINC000025178709 556202596 /nfs/dbraw/zinc/20/25/96/556202596.db2.gz XXCYYCFOKYREBU-RCZVLFRGSA-N 1 2 456.571 5.034 50 0 JKAALO COc1ccc(C2=C(C[NH+]3CCOCC3)[C@H](Cc3ccccc3)c3ccccc3O2)cc1OC ZINC000025178271 556202605 /nfs/dbraw/zinc/20/26/05/556202605.db2.gz QZSLAQNZDXEESH-XMMPIXPASA-N 1 2 457.570 5.166 50 0 JKAALO Cc1nc2ccc(S(=O)(=O)Nc3ccc(Nc4nc(N5CCCCC5)cc(C)[nH+]4)cc3)cc2s1 ZINC000017013836 556203810 /nfs/dbraw/zinc/20/38/10/556203810.db2.gz DGZJRDHNWDNCJA-UHFFFAOYSA-N 1 2 494.646 5.238 50 0 JKAALO CCC(C)(C)c1ccc(Oc2ccc(NC(=O)C[NH+]3CCN(c4ccccc4O)CC3)cc2)cc1 ZINC000025423622 556214636 /nfs/dbraw/zinc/21/46/36/556214636.db2.gz XNJPGGNXGWOCNA-UHFFFAOYSA-N 1 2 473.617 5.633 50 0 JKAALO O=C(c1ccccc1-c1ccc(C(F)(F)F)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000025435746 556215270 /nfs/dbraw/zinc/21/52/70/556215270.db2.gz IIRZEXSGCRFUJE-UHFFFAOYSA-N 1 2 468.475 5.059 50 0 JKAALO Cc1cc(N2CCCC2)nc(Nc2ccc(NS(=O)(=O)c3cc(C(C)C)ccc3C)cc2)[nH+]1 ZINC000017121377 556219594 /nfs/dbraw/zinc/21/95/94/556219594.db2.gz IDSHCOXPJAFMPY-UHFFFAOYSA-N 1 2 465.623 5.361 50 0 JKAALO COc1ccccc1[C@@H]1Oc2ccc(Cl)cc2C2=C1[C@H](c1ccccc1OC)N1NC=NC1=[NH+]2 ZINC000025575346 556222458 /nfs/dbraw/zinc/22/24/58/556222458.db2.gz OIODIVAEPSRRCX-DQEYMECFSA-N 1 2 472.932 5.161 50 0 JKAALO CC[N@@H+]1CCc2nc3ccccc3c(C(=O)Nc3nc(-c4ccc(OC)cc4)c(C)s3)c2C1 ZINC000025606406 556227212 /nfs/dbraw/zinc/22/72/12/556227212.db2.gz SQHVTEKALFGSRQ-UHFFFAOYSA-N 1 2 458.587 5.306 50 0 JKAALO CC[N@H+]1CCc2nc3ccccc3c(C(=O)Nc3nc(-c4ccc(OC)cc4)c(C)s3)c2C1 ZINC000025606406 556227213 /nfs/dbraw/zinc/22/72/13/556227213.db2.gz SQHVTEKALFGSRQ-UHFFFAOYSA-N 1 2 458.587 5.306 50 0 JKAALO COc1ccc(OC)c([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccs2)N2NC=NC2=[NH+]3)c1 ZINC000025784100 556236110 /nfs/dbraw/zinc/23/61/10/556236110.db2.gz FQXZFXWNCSZHQP-GOTSBHOMSA-N 1 2 478.961 5.223 50 0 JKAALO Cc1cccc(N2CC[NH+](CC(=O)N3N=C(c4cc5ccccc5o4)C[C@@H]3c3ccco3)CC2)c1C ZINC000013038815 556237726 /nfs/dbraw/zinc/23/77/26/556237726.db2.gz FENNNSIRTPLIJC-RUZDIDTESA-N 1 2 482.584 5.143 50 0 JKAALO C[C@H](c1nnc(S[C@@H](C)c2nnc(-c3ccccc3)o2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000026053556 556240293 /nfs/dbraw/zinc/24/02/93/556240293.db2.gz JBZCSSCULROSFK-MSOLQXFVSA-N 1 2 478.597 5.857 50 0 JKAALO Cc1cc(NC(=O)c2ccc(C[N@H+](C)CC(=O)Nc3ccc(Cl)cc3)cc2)ccc1Cl ZINC000013041160 556245982 /nfs/dbraw/zinc/24/59/82/556245982.db2.gz COGHCVDBGDJCHL-UHFFFAOYSA-N 1 2 456.373 5.625 50 0 JKAALO Cc1cc(NC(=O)c2ccc(C[N@@H+](C)CC(=O)Nc3ccc(Cl)cc3)cc2)ccc1Cl ZINC000013041160 556245986 /nfs/dbraw/zinc/24/59/86/556245986.db2.gz COGHCVDBGDJCHL-UHFFFAOYSA-N 1 2 456.373 5.625 50 0 JKAALO O=C(c1ccc(CSc2ccc(Cl)cc2)cc1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000013041435 556246871 /nfs/dbraw/zinc/24/68/71/556246871.db2.gz PZEMJFFHLCXRSZ-UHFFFAOYSA-N 1 2 471.453 6.244 50 0 JKAALO CCOC(=O)c1sc2nc(C[NH+]3CCCCC3)nc(N(C)Cc3cccc(Cl)c3)c2c1C ZINC000013058778 556254608 /nfs/dbraw/zinc/25/46/08/556254608.db2.gz WHQGYEDZFMKJSG-UHFFFAOYSA-N 1 2 473.042 5.452 50 0 JKAALO C[N@@H+](Cc1ccc(C(C)(C)C)cc1)Cn1nc(-c2ccc(Cl)cc2)n(C[C@@H]2CCCO2)c1=S ZINC000013069204 556265662 /nfs/dbraw/zinc/26/56/62/556265662.db2.gz FPSWPEUKNSTGCT-QHCPKHFHSA-N 1 2 485.097 6.300 50 0 JKAALO C[N@H+](Cc1ccc(C(C)(C)C)cc1)Cn1nc(-c2ccc(Cl)cc2)n(C[C@@H]2CCCO2)c1=S ZINC000013069204 556265664 /nfs/dbraw/zinc/26/56/64/556265664.db2.gz FPSWPEUKNSTGCT-QHCPKHFHSA-N 1 2 485.097 6.300 50 0 JKAALO CCOC(=O)c1sc2nc(C[NH+]3CCCCC3)nc(Oc3cc(Cl)ccc3Cl)c2c1C ZINC000013071374 556269546 /nfs/dbraw/zinc/26/95/46/556269546.db2.gz VNVUGKCKTKWDEL-UHFFFAOYSA-N 1 2 480.417 6.261 50 0 JKAALO Cc1ccc(-n2c(Cc3cccc4ccccc43)nn(C[NH+]3CCC(C)CC3)c2=S)c(C)c1 ZINC000013071516 556269571 /nfs/dbraw/zinc/26/95/71/556269571.db2.gz OEIFULLAJMXGPY-UHFFFAOYSA-N 1 2 456.659 6.454 50 0 JKAALO COc1ccccc1-n1c(-c2cccs2)nn(C[N@H+](C)Cc2ccc(C(C)C)cc2)c1=S ZINC000013071691 556269853 /nfs/dbraw/zinc/26/98/53/556269853.db2.gz FEMCHLUOXXFIFH-UHFFFAOYSA-N 1 2 464.660 6.353 50 0 JKAALO COc1ccccc1-n1c(-c2cccs2)nn(C[N@@H+](C)Cc2ccc(C(C)C)cc2)c1=S ZINC000013071691 556269855 /nfs/dbraw/zinc/26/98/55/556269855.db2.gz FEMCHLUOXXFIFH-UHFFFAOYSA-N 1 2 464.660 6.353 50 0 JKAALO CC(C)c1ccc(C[N@H+](C)Cn2nc(-c3ccc(Cl)cc3)n(C[C@H]3CCCO3)c2=S)cc1 ZINC000013072840 556271894 /nfs/dbraw/zinc/27/18/94/556271894.db2.gz MPUCUJKJWIJWQY-HSZRJFAPSA-N 1 2 471.070 6.126 50 0 JKAALO CC(C)c1ccc(C[N@@H+](C)Cn2nc(-c3ccc(Cl)cc3)n(C[C@H]3CCCO3)c2=S)cc1 ZINC000013072840 556271896 /nfs/dbraw/zinc/27/18/96/556271896.db2.gz MPUCUJKJWIJWQY-HSZRJFAPSA-N 1 2 471.070 6.126 50 0 JKAALO CCOc1ccc(C[N@H+](C)Cn2nc(-c3ccccc3Cl)n(C3CCCC3)c2=S)cc1 ZINC000013073732 556273968 /nfs/dbraw/zinc/27/39/68/556273968.db2.gz ATFZGNRBCMEQAF-UHFFFAOYSA-N 1 2 457.043 6.338 50 0 JKAALO CCOc1ccc(C[N@@H+](C)Cn2nc(-c3ccccc3Cl)n(C3CCCC3)c2=S)cc1 ZINC000013073732 556273971 /nfs/dbraw/zinc/27/39/71/556273971.db2.gz ATFZGNRBCMEQAF-UHFFFAOYSA-N 1 2 457.043 6.338 50 0 JKAALO COc1ccc(C[N@H+](C)[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)cc1OC ZINC000013074217 556274819 /nfs/dbraw/zinc/27/48/19/556274819.db2.gz HECYHYRXNWZJIU-QHCPKHFHSA-N 1 2 458.480 5.534 50 0 JKAALO COc1ccc(C[N@@H+](C)[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)cc1OC ZINC000013074217 556274820 /nfs/dbraw/zinc/27/48/20/556274820.db2.gz HECYHYRXNWZJIU-QHCPKHFHSA-N 1 2 458.480 5.534 50 0 JKAALO Cc1ccccc1[C@@H](C)NC(=O)CSc1nnc([C@@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1 ZINC000013075499 556276759 /nfs/dbraw/zinc/27/67/59/556276759.db2.gz IBSZBADLRHMFOT-WOJBJXKFSA-N 1 2 481.641 5.231 50 0 JKAALO O=C(OCc1cn2cc(Cl)ccc2n1)c1ccccc1SCc1cn2cc(Cl)ccc2[nH+]1 ZINC000013098505 556297438 /nfs/dbraw/zinc/29/74/38/556297438.db2.gz DYALKESEJFWVCS-UHFFFAOYSA-N 1 2 483.380 5.938 50 0 JKAALO CCC(C)(C)c1ccc(OC[C@H](O)C[NH+]2CCN(C(=O)c3ccccc3)CC2)c(C(C)(C)CC)c1 ZINC000027571885 556298486 /nfs/dbraw/zinc/29/84/86/556298486.db2.gz FGFPSTVOYBLOSK-RUZDIDTESA-N 1 2 480.693 5.260 50 0 JKAALO CCC(C)(C)c1ccc(OCCCC(=O)N2CCN(c3cccc[nH+]3)CC2)c(C(C)(C)CC)c1 ZINC000018181141 556299385 /nfs/dbraw/zinc/29/93/85/556299385.db2.gz PCVGQMZUYLUWRC-UHFFFAOYSA-N 1 2 465.682 5.965 50 0 JKAALO CCc1nn2c(nc(C)cc2N2CC[NH+](Cc3cc(Cl)ccc3OC)CC2)c1-c1ccccc1 ZINC000027586273 556300455 /nfs/dbraw/zinc/30/04/55/556300455.db2.gz LFRUNHARWQIVLJ-UHFFFAOYSA-N 1 2 476.024 5.251 50 0 JKAALO COc1ccc(OC)c([C@H]2Nc3[nH+]c4ccccc4n3C(C)=C2C(=O)Nc2ccc(C)cc2C)c1 ZINC000013124569 556340489 /nfs/dbraw/zinc/34/04/89/556340489.db2.gz OPVSAEQTOOVKEQ-AREMUKBSSA-N 1 2 468.557 5.707 50 0 JKAALO COc1ccc(CN2CCC[N@H+](Cc3ccc(OC)cc3)C2c2csc3ccccc32)cc1 ZINC000019318812 556340819 /nfs/dbraw/zinc/34/08/19/556340819.db2.gz LVJKAVSZGIYTFE-UHFFFAOYSA-N 1 2 458.627 6.325 50 0 JKAALO COc1ccc(CN2CCC[N@@H+](Cc3ccc(OC)cc3)C2c2csc3ccccc32)cc1 ZINC000019318812 556340821 /nfs/dbraw/zinc/34/08/21/556340821.db2.gz LVJKAVSZGIYTFE-UHFFFAOYSA-N 1 2 458.627 6.325 50 0 JKAALO Cc1cc(-c2cc(C(=O)Nc3nc(C[N@H+]4CCC[C@@H](C)C4)cs3)c3c(C)noc3n2)c(C)o1 ZINC000028847825 556342921 /nfs/dbraw/zinc/34/29/21/556342921.db2.gz TXBAQONBYDKYEX-CYBMUJFWSA-N 1 2 465.579 5.349 50 0 JKAALO Cc1cc(-c2cc(C(=O)Nc3nc(C[N@@H+]4CCC[C@@H](C)C4)cs3)c3c(C)noc3n2)c(C)o1 ZINC000028847825 556342922 /nfs/dbraw/zinc/34/29/22/556342922.db2.gz TXBAQONBYDKYEX-CYBMUJFWSA-N 1 2 465.579 5.349 50 0 JKAALO COc1ccc(C[N@H+](C)CC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)c(OC)c1OC ZINC000028931572 556344222 /nfs/dbraw/zinc/34/42/22/556344222.db2.gz HETMKWMFFYJTJB-UHFFFAOYSA-N 1 2 470.953 5.229 50 0 JKAALO COc1ccc(C[N@@H+](C)CC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)c(OC)c1OC ZINC000028931572 556344225 /nfs/dbraw/zinc/34/42/25/556344225.db2.gz HETMKWMFFYJTJB-UHFFFAOYSA-N 1 2 470.953 5.229 50 0 JKAALO O=C(c1nn2c(nc(-c3ccccc3)cc2C(F)(F)F)c1Cl)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019535016 556353000 /nfs/dbraw/zinc/35/30/00/556353000.db2.gz XTBKTQHPFRDAPV-UHFFFAOYSA-N 1 2 499.924 5.027 50 0 JKAALO CCCCOc1ccc(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccc(Cl)c2)cc1 ZINC000019732696 556363058 /nfs/dbraw/zinc/36/30/58/556363058.db2.gz ZRGRHAVWRIADIQ-NDEPHWFRSA-N 1 2 466.021 6.684 50 0 JKAALO CCCCOc1ccc(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccc(Cl)c2)cc1 ZINC000019732696 556363061 /nfs/dbraw/zinc/36/30/61/556363061.db2.gz ZRGRHAVWRIADIQ-NDEPHWFRSA-N 1 2 466.021 6.684 50 0 JKAALO C[N@@H+]1CCc2c(sc3nc(SCc4ccc(Cl)c(Cl)c4)n(-c4ccccc4)c(=O)c23)C1 ZINC000019792465 556371068 /nfs/dbraw/zinc/37/10/68/556371068.db2.gz FIJKVEOTNCRQFV-UHFFFAOYSA-N 1 2 488.465 6.034 50 0 JKAALO C[N@H+]1CCc2c(sc3nc(SCc4ccc(Cl)c(Cl)c4)n(-c4ccccc4)c(=O)c23)C1 ZINC000019792465 556371071 /nfs/dbraw/zinc/37/10/71/556371071.db2.gz FIJKVEOTNCRQFV-UHFFFAOYSA-N 1 2 488.465 6.034 50 0 JKAALO C[N@@H+]1CCc2c(sc3nc(SCc4cccc5ccccc54)n(-c4ccccc4)c(=O)c32)C1 ZINC000019814792 556382874 /nfs/dbraw/zinc/38/28/74/556382874.db2.gz KOFOOEFIBGACKY-UHFFFAOYSA-N 1 2 469.635 5.881 50 0 JKAALO C[N@H+]1CCc2c(sc3nc(SCc4cccc5ccccc54)n(-c4ccccc4)c(=O)c32)C1 ZINC000019814792 556382880 /nfs/dbraw/zinc/38/28/80/556382880.db2.gz KOFOOEFIBGACKY-UHFFFAOYSA-N 1 2 469.635 5.881 50 0 JKAALO CCOC(=O)c1ccc(N2Cc3ccccc3/C(=C\c3ccc(Br)cc3)C2=[NH2+])cc1 ZINC000031776101 556403899 /nfs/dbraw/zinc/40/38/99/556403899.db2.gz ZMWRHGGKKFWJLQ-FEVQRPFOSA-N 1 2 461.359 6.164 50 0 JKAALO Cc1cccc(C)c1-n1nnnc1[C@H](c1ccc(O)cc1)[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000032239713 556433898 /nfs/dbraw/zinc/43/38/98/556433898.db2.gz QNJHSWDDHNAVSB-LJAQVGFWSA-N 1 2 475.596 5.777 50 0 JKAALO COc1cc(CN(Cc2ccco2)c2[nH+]cnc3c2cnn3-c2cc(C)ccc2C)cc(OC)c1OC ZINC000032620488 556451363 /nfs/dbraw/zinc/45/13/63/556451363.db2.gz AVMKODCEPOFAIK-UHFFFAOYSA-N 1 2 499.571 5.258 50 0 JKAALO C[C@@H](c1nnc(SCCCC(=O)c2ccc(Br)cc2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000032691326 556471165 /nfs/dbraw/zinc/47/11/65/556471165.db2.gz BIYLALZCFPIRPL-HNNXBMFYSA-N 1 2 491.430 5.547 50 0 JKAALO O=C(Cn1c(=O)c2c(-c3cccs3)csc2nc1C[NH+]1CCCCC1)Nc1ccccc1Cl ZINC000032747337 556484060 /nfs/dbraw/zinc/48/40/60/556484060.db2.gz DCGKVZMQYZMMBG-UHFFFAOYSA-N 1 2 499.061 5.465 50 0 JKAALO Cc1nn(-c2ccc(C)cc2)c(C)c1NC(=O)Cn1c2ccccc2[nH+]c1NCc1ccccc1 ZINC000032957804 556571456 /nfs/dbraw/zinc/57/14/56/556571456.db2.gz HXKODLFRSUCQCX-UHFFFAOYSA-N 1 2 464.573 5.398 50 0 JKAALO CCOc1ccc(CC(=O)Nc2ccc(CCc3[nH]c4ccc(C)cc4[nH+]3)cc2)cc1OCC ZINC000032960993 556577565 /nfs/dbraw/zinc/57/75/65/556577565.db2.gz HTHRKNZWCKGRGH-UHFFFAOYSA-N 1 2 457.574 5.635 50 0 JKAALO CCOc1ccc(CC(=O)Nc2ccc(CCc3[nH]c4cc(C)ccc4[nH+]3)cc2)cc1OCC ZINC000032960993 556577569 /nfs/dbraw/zinc/57/75/69/556577569.db2.gz HTHRKNZWCKGRGH-UHFFFAOYSA-N 1 2 457.574 5.635 50 0 JKAALO COc1ccc(Cl)cc1C(=O)Nc1ccc2[nH+]c(Nc3cccc(Cl)c3)cc(C)c2c1 ZINC000008590691 562942640 /nfs/dbraw/zinc/94/26/40/562942640.db2.gz FVCPZNPVTCKCOQ-UHFFFAOYSA-N 1 2 452.341 6.855 50 0 JKAALO CN(Cc1c[nH+]c2ccccn12)C(=O)c1cc(NC(=O)c2ccccc2)cc2ncn(C3CCCC3)c21 ZINC000012124967 562959263 /nfs/dbraw/zinc/95/92/63/562959263.db2.gz RIGFAYHETNDSGX-UHFFFAOYSA-N 1 2 492.583 5.324 50 0 JKAALO Cc1sc(NC(=O)c2ccco2)c([C@H](c2cccnc2)[NH+]2CCN(c3ccc(F)cc3)CC2)c1C ZINC000054072979 563205913 /nfs/dbraw/zinc/20/59/13/563205913.db2.gz NSDZUQOGELDUMF-VWLOTQADSA-N 1 2 490.604 5.656 50 0 JKAALO Cc1sc(NC(=O)c2ccco2)c([C@@H](c2cccnc2)[NH+]2CCN(c3ccccc3F)CC2)c1C ZINC000054072972 569589192 /nfs/dbraw/zinc/58/91/92/569589192.db2.gz DUMIPZJTITWQPY-RUZDIDTESA-N 1 2 490.604 5.656 50 0 JKAALO CCC(C)(C)c1ccc(OCC(=O)Nc2cccc(-c3cn4cccc(C)c4[nH+]3)c2)c(C(C)(C)CC)c1 ZINC000008439619 569589892 /nfs/dbraw/zinc/58/98/92/569589892.db2.gz JREGYTPJUBOFII-UHFFFAOYSA-N 1 2 497.683 7.702 50 0 JKAALO Cc1ccc(C)c(C[N@H+](C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)c1 ZINC000055108408 569590883 /nfs/dbraw/zinc/59/08/83/569590883.db2.gz RWFWVVYYUYGXOO-UHFFFAOYSA-N 1 2 464.038 5.857 50 0 JKAALO Cc1ccc(C)c(C[N@@H+](C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)c1 ZINC000055108408 569590884 /nfs/dbraw/zinc/59/08/84/569590884.db2.gz RWFWVVYYUYGXOO-UHFFFAOYSA-N 1 2 464.038 5.857 50 0 JKAALO C[N@H+](Cc1nccs1)Cc1ccc(OC[C@H]2CCCN(C(=O)/C=C/c3cccs3)C2)cc1 ZINC000055100514 569590903 /nfs/dbraw/zinc/59/09/03/569590903.db2.gz VOAJCTAYMDMIHZ-ZJVMWOEPSA-N 1 2 467.660 5.167 50 0 JKAALO C[N@@H+](Cc1nccs1)Cc1ccc(OC[C@H]2CCCN(C(=O)/C=C/c3cccs3)C2)cc1 ZINC000055100514 569590904 /nfs/dbraw/zinc/59/09/04/569590904.db2.gz VOAJCTAYMDMIHZ-ZJVMWOEPSA-N 1 2 467.660 5.167 50 0 JKAALO C[N@H+](Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1)Cc1cccc2ccccc21 ZINC000055107658 569590947 /nfs/dbraw/zinc/59/09/47/569590947.db2.gz AIPLAYOCZFWJMS-UHFFFAOYSA-N 1 2 486.044 6.393 50 0 JKAALO C[N@@H+](Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1)Cc1cccc2ccccc21 ZINC000055107658 569590948 /nfs/dbraw/zinc/59/09/48/569590948.db2.gz AIPLAYOCZFWJMS-UHFFFAOYSA-N 1 2 486.044 6.393 50 0 JKAALO Cc1ccccc1CSc1nnc(C[N@@H+](C)Cc2ccc3ncccc3c2)n1C[C@H]1CCCO1 ZINC000055342448 569591569 /nfs/dbraw/zinc/59/15/69/569591569.db2.gz JQJLKUZHTDXSML-XMMPIXPASA-N 1 2 473.646 5.238 50 0 JKAALO Cc1ccccc1CSc1nnc(C[N@H+](C)Cc2ccc3ncccc3c2)n1C[C@H]1CCCO1 ZINC000055342448 569591571 /nfs/dbraw/zinc/59/15/71/569591571.db2.gz JQJLKUZHTDXSML-XMMPIXPASA-N 1 2 473.646 5.238 50 0 JKAALO Cc1ccccc1CSc1nnc(C[N@@H+](C)Cc2ccc3ncccc3c2)n1C[C@@H]1CCCO1 ZINC000055342445 569591581 /nfs/dbraw/zinc/59/15/81/569591581.db2.gz JQJLKUZHTDXSML-DEOSSOPVSA-N 1 2 473.646 5.238 50 0 JKAALO Cc1ccccc1CSc1nnc(C[N@H+](C)Cc2ccc3ncccc3c2)n1C[C@@H]1CCCO1 ZINC000055342445 569591583 /nfs/dbraw/zinc/59/15/83/569591583.db2.gz JQJLKUZHTDXSML-DEOSSOPVSA-N 1 2 473.646 5.238 50 0 JKAALO C[NH+]1CCN(C(=O)c2c(NC(=O)c3ccccc3Cl)sc3c2CC[C@@H](C(C)(C)C)C3)CC1 ZINC000055480125 569591941 /nfs/dbraw/zinc/59/19/41/569591941.db2.gz AZRPLXQDHMAIJE-MRXNPFEDSA-N 1 2 474.070 5.192 50 0 JKAALO Clc1ccc(C[NH+]2CCN(c3nc(-c4ccccc4)nc4c5ccccc5oc43)CC2)c(Cl)c1 ZINC000057099768 569594422 /nfs/dbraw/zinc/59/44/22/569594422.db2.gz MUQMGNIFYWQUDK-UHFFFAOYSA-N 1 2 489.406 6.672 50 0 JKAALO CC(=O)c1ccc(NC(=O)c2sc3nc4c(c(-c5cccs5)c3c2N)C[N@H+](C)CC4)cc1 ZINC000008706719 569594488 /nfs/dbraw/zinc/59/44/88/569594488.db2.gz GSMFPTZMVJLJSC-UHFFFAOYSA-N 1 2 462.600 5.050 50 0 JKAALO CC(=O)c1ccc(NC(=O)c2sc3nc4c(c(-c5cccs5)c3c2N)C[N@@H+](C)CC4)cc1 ZINC000008706719 569594489 /nfs/dbraw/zinc/59/44/89/569594489.db2.gz GSMFPTZMVJLJSC-UHFFFAOYSA-N 1 2 462.600 5.050 50 0 JKAALO CC[NH+]1CCN(C(=O)c2sc3c(c2Cl)c(-c2ccc(Cl)cc2)nn3-c2ccccc2)CC1 ZINC000057270309 569595176 /nfs/dbraw/zinc/59/51/76/569595176.db2.gz BVPIWHHWDVRUOL-UHFFFAOYSA-N 1 2 485.440 5.839 50 0 JKAALO C[C@@H](Sc1nnc(C[NH+]2CCCCC2)n1-c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cn1 ZINC000008719252 569597442 /nfs/dbraw/zinc/59/74/42/569597442.db2.gz CQAYEGNJQIOOFX-OAHLLOKOSA-N 1 2 491.448 5.074 50 0 JKAALO CCn1c(C)cc(C(=O)CSc2nnc([C@@H](C)[NH+]3CCCCC3)n2-c2ccc(OC)cc2)c1C ZINC000008720433 569598062 /nfs/dbraw/zinc/59/80/62/569598062.db2.gz MNJGHANVJPYEFR-HXUWFJFHSA-N 1 2 481.666 5.236 50 0 JKAALO CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc([C@H](C)[NH+](C)C)n2-c2ccc(Cl)cc2)c1C ZINC000008725884 569600579 /nfs/dbraw/zinc/60/05/79/569600579.db2.gz SMCFCGXXXPTBLF-GOEBONIOSA-N 1 2 474.030 5.054 50 0 JKAALO CCc1ccc(N(C(C)=O)c2nc(C[N@@H+]3CCC[C@@H]3c3ccc4c(c3)OCCCO4)cs2)cc1 ZINC000008727580 569601163 /nfs/dbraw/zinc/60/11/63/569601163.db2.gz MARVOLXKDUJYPR-XMMPIXPASA-N 1 2 477.630 5.889 50 0 JKAALO CCc1ccc(N(C(C)=O)c2nc(C[N@H+]3CCC[C@@H]3c3ccc4c(c3)OCCCO4)cs2)cc1 ZINC000008727580 569601164 /nfs/dbraw/zinc/60/11/64/569601164.db2.gz MARVOLXKDUJYPR-XMMPIXPASA-N 1 2 477.630 5.889 50 0 JKAALO CCn1c2ccccc2c2cc(NC(=O)c3cccc(NC(=O)CCn4cc[nH+]c4)c3)ccc21 ZINC000059935986 569608089 /nfs/dbraw/zinc/60/80/89/569608089.db2.gz YZRNPURKMIAHPW-UHFFFAOYSA-N 1 2 451.530 5.292 50 0 JKAALO CCOc1cc(-c2cccc(Cl)c2)nc2ccc(C(=O)N3CCN(c4cccc[nH+]4)CC3)cc21 ZINC000032986638 569608875 /nfs/dbraw/zinc/60/88/75/569608875.db2.gz WTAGCDAKAFQKMC-UHFFFAOYSA-N 1 2 472.976 5.311 50 0 JKAALO O=C(Nc1ccccc1OCCn1cc[nH+]c1)c1ccc(COc2cccc(Br)c2)o1 ZINC000062573770 569611445 /nfs/dbraw/zinc/61/14/45/569611445.db2.gz WLZWPZCSHLWNLO-UHFFFAOYSA-N 1 2 482.334 5.149 50 0 JKAALO CCOc1ccc(CN(CCCn2cc[nH+]c2)C(=O)Nc2nnc(C3CCCCC3)s2)cc1 ZINC000062580802 569611743 /nfs/dbraw/zinc/61/17/43/569611743.db2.gz IFLMJKKMLXUXKG-UHFFFAOYSA-N 1 2 468.627 5.305 50 0 JKAALO Cn1c(-c2ccc(Cl)cc2)nn(C[N@@H+]2CCC[C@H](c3nc(-c4ccc(F)cc4)no3)C2)c1=S ZINC000062591893 569612499 /nfs/dbraw/zinc/61/24/99/569612499.db2.gz URHYDBHSHAEUDW-KRWDZBQOSA-N 1 2 484.988 5.298 50 0 JKAALO Cn1c(-c2ccc(Cl)cc2)nn(C[N@H+]2CCC[C@H](c3nc(-c4ccc(F)cc4)no3)C2)c1=S ZINC000062591893 569612501 /nfs/dbraw/zinc/61/25/01/569612501.db2.gz URHYDBHSHAEUDW-KRWDZBQOSA-N 1 2 484.988 5.298 50 0 JKAALO COCc1nccc([C@H]2CCC[N@H+](CC(=O)Nc3ccccc3Sc3ccc(Cl)cc3)C2)n1 ZINC000062592081 569612601 /nfs/dbraw/zinc/61/26/01/569612601.db2.gz YVTBZOCCEALHLS-SFHVURJKSA-N 1 2 483.037 5.246 50 0 JKAALO COCc1nccc([C@H]2CCC[N@@H+](CC(=O)Nc3ccccc3Sc3ccc(Cl)cc3)C2)n1 ZINC000062592081 569612603 /nfs/dbraw/zinc/61/26/03/569612603.db2.gz YVTBZOCCEALHLS-SFHVURJKSA-N 1 2 483.037 5.246 50 0 JKAALO O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H](c1ccccc1)[NH+]1CCN(c2ccc(O)cc2)CC1 ZINC000062640748 569614000 /nfs/dbraw/zinc/61/40/00/569614000.db2.gz FVCZXVOSZBOZAN-HSZRJFAPSA-N 1 2 489.925 5.566 50 0 JKAALO O=C(CSc1nc2ccccc2c(=O)n1Nc1cc[nH+]c2cc(Cl)ccc12)c1ccc(F)cc1 ZINC000063708606 569615973 /nfs/dbraw/zinc/61/59/73/569615973.db2.gz PEHZCAITGDLKJX-UHFFFAOYSA-N 1 2 490.947 5.587 50 0 JKAALO Cc1cccc(CSCc2ccc(C(=O)Nc3ccc4c(c3)[nH+]c(CCc3ccccc3)n4C)o2)c1 ZINC000033020601 569618829 /nfs/dbraw/zinc/61/88/29/569618829.db2.gz KIONCICEJQEXHM-UHFFFAOYSA-N 1 2 495.648 6.946 50 0 JKAALO Cc1ccc(-c2cc(C(=O)N3CC[NH+](C/C=C\c4ccccc4)CC3)c3ccccc3n2)cc1C ZINC000033288688 569622224 /nfs/dbraw/zinc/62/22/24/569622224.db2.gz BXUWPZLCZUMIAB-FLIBITNWSA-N 1 2 461.609 5.990 50 0 JKAALO Fc1ccc(C[NH+]2CCN(c3nn4c(nc(-c5ccc(F)cc5)c4NC4CCCC4)s3)CC2)cc1 ZINC000064746733 569625572 /nfs/dbraw/zinc/62/55/72/569625572.db2.gz VOPXXOZAFHUYTL-UHFFFAOYSA-N 1 2 494.615 5.413 50 0 JKAALO CC(C)(C)Nc1c(-c2ccc(F)cc2)nc2sc(N3CC[NH+](Cc4ccc(Cl)cc4)CC3)nn21 ZINC000064746769 569625695 /nfs/dbraw/zinc/62/56/95/569625695.db2.gz BNNIFGRQTWYBNW-UHFFFAOYSA-N 1 2 499.059 5.783 50 0 JKAALO CC(C)(C)Nc1c(-c2cccc(F)c2)nc2sc(N3CC[NH+](Cc4ccc(F)cc4)CC3)nn21 ZINC000064746781 569625797 /nfs/dbraw/zinc/62/57/97/569625797.db2.gz RMNYBOOICYYPDF-UHFFFAOYSA-N 1 2 482.604 5.269 50 0 JKAALO Cc1ccc(Nc2nc(N3CCN(C(=O)c4ccc(Cl)cc4Cl)CC3)cc(C)[nH+]2)cc1 ZINC000064799971 569631226 /nfs/dbraw/zinc/63/12/26/569631226.db2.gz CONOXYLKFLUPHU-UHFFFAOYSA-N 1 2 456.377 5.106 50 0 JKAALO Cc1cc(Nc2ccc(NS(=O)(=O)c3ccccc3F)cc2)nc(NC2CCCCC2)[nH+]1 ZINC000064802032 569631798 /nfs/dbraw/zinc/63/17/98/569631798.db2.gz SNZMXNPDHIKFJT-UHFFFAOYSA-N 1 2 455.559 5.213 50 0 JKAALO Cc1cc(OCc2ccc(-c3n[nH]c(=S)n3CCC[NH+]3CCOCC3)cc2)cc(C)c1Cl ZINC000033797134 569635313 /nfs/dbraw/zinc/63/53/13/569635313.db2.gz LVZFQYXLMXTPSK-UHFFFAOYSA-N 1 2 473.042 5.179 50 0 JKAALO Clc1ccc2c(c1)[C@@H]([NH+]1CCN(CCSc3ccccc3)CC1)Cc1ccccc1S2 ZINC000033878667 569636904 /nfs/dbraw/zinc/63/69/04/569636904.db2.gz QUBVLNJJHYJESI-DEOSSOPVSA-N 1 2 467.103 6.498 50 0 JKAALO COC(=O)CC1=CC(SCC(=O)Nc2cccc(SC)c2)=[NH+]c2cc(C)c(C)cc2N1 ZINC000064869960 569640352 /nfs/dbraw/zinc/64/03/52/569640352.db2.gz ALPWUVMDLTXPFU-UHFFFAOYSA-N 1 2 455.605 5.300 50 0 JKAALO O=C(NCc1cccc(C(F)(F)F)c1)c1ccc(C[NH+]2CCN(c3cccc(Cl)c3)CC2)o1 ZINC000034668655 569640733 /nfs/dbraw/zinc/64/07/33/569640733.db2.gz ZXHLOHTVJVCFJY-UHFFFAOYSA-N 1 2 477.914 5.204 50 0 JKAALO CC1CCN(c2nc(N(C)Cc3ccccc3)[nH+]c3c2CN(C(=O)c2ccccc2Cl)CC3)CC1 ZINC000034679100 569642674 /nfs/dbraw/zinc/64/26/74/569642674.db2.gz BHWQNCQQZJOPTR-UHFFFAOYSA-N 1 2 490.051 5.201 50 0 JKAALO COc1ccccc1CCNC(=O)c1csc(C[N@H+](CCC(C)C)Cc2ccc(C)s2)n1 ZINC000034682457 569643911 /nfs/dbraw/zinc/64/39/11/569643911.db2.gz QQYXKVXYAOASQQ-UHFFFAOYSA-N 1 2 471.692 5.542 50 0 JKAALO COc1ccccc1CCNC(=O)c1csc(C[N@@H+](CCC(C)C)Cc2ccc(C)s2)n1 ZINC000034682457 569643912 /nfs/dbraw/zinc/64/39/12/569643912.db2.gz QQYXKVXYAOASQQ-UHFFFAOYSA-N 1 2 471.692 5.542 50 0 JKAALO CC(C)c1cccc(O[C@H](CCN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2ccccc2F)c1 ZINC000034728195 569653130 /nfs/dbraw/zinc/65/31/30/569653130.db2.gz WROIVIGEUVAQPR-MUUNZHRXSA-N 1 2 490.619 6.006 50 0 JKAALO COc1ccc(C[N@@H+]2CCc3nc(N4CCC(C)CC4)nc(Oc4cccc(F)c4)c3C2)cc1 ZINC000034755736 569656024 /nfs/dbraw/zinc/65/60/24/569656024.db2.gz CVPPHVVFCAXWMZ-UHFFFAOYSA-N 1 2 462.569 5.211 50 0 JKAALO COc1ccc(C[N@H+]2CCc3nc(N4CCC(C)CC4)nc(Oc4cccc(F)c4)c3C2)cc1 ZINC000034755736 569656025 /nfs/dbraw/zinc/65/60/25/569656025.db2.gz CVPPHVVFCAXWMZ-UHFFFAOYSA-N 1 2 462.569 5.211 50 0 JKAALO Cc1cccc(C[N@@H+]2CCc3nc(N4CCCCC4)nc(Oc4ccc(F)c(F)c4)c3C2)c1 ZINC000034755799 569656362 /nfs/dbraw/zinc/65/63/62/569656362.db2.gz IGVXBHZPHURAFP-UHFFFAOYSA-N 1 2 450.533 5.404 50 0 JKAALO Cc1cccc(C[N@H+]2CCc3nc(N4CCCCC4)nc(Oc4ccc(F)c(F)c4)c3C2)c1 ZINC000034755799 569656363 /nfs/dbraw/zinc/65/63/63/569656363.db2.gz IGVXBHZPHURAFP-UHFFFAOYSA-N 1 2 450.533 5.404 50 0 JKAALO COc1ccccc1-n1nc(CN(C)C(=O)CC2CCCC2)c2c1CC[N@H+](Cc1ccccc1F)C2 ZINC000034762124 569657962 /nfs/dbraw/zinc/65/79/62/569657962.db2.gz VBNRTCWUDYAECE-UHFFFAOYSA-N 1 2 490.623 5.117 50 0 JKAALO COc1ccccc1-n1nc(CN(C)C(=O)CC2CCCC2)c2c1CC[N@@H+](Cc1ccccc1F)C2 ZINC000034762124 569657963 /nfs/dbraw/zinc/65/79/63/569657963.db2.gz VBNRTCWUDYAECE-UHFFFAOYSA-N 1 2 490.623 5.117 50 0 JKAALO CCCCn1c2ccccc2[nH+]c1N1CCC(C(=O)N[C@@H](Cc2ccccc2)c2ccccc2)CC1 ZINC000034909993 569671401 /nfs/dbraw/zinc/67/14/01/569671401.db2.gz MQWKRGPFDCMDTO-NDEPHWFRSA-N 1 2 480.656 6.153 50 0 JKAALO Cc1ccc(NC(=O)C2CCN(c3[nH+]c4ccccc4n3CCc3ccccc3)CC2)cc1C ZINC000034910119 569671449 /nfs/dbraw/zinc/67/14/49/569671449.db2.gz DHFZVDZMDKNQBL-UHFFFAOYSA-N 1 2 452.602 5.751 50 0 JKAALO CCOCCOC(=O)c1ccc2c(c1)N(Cc1[nH+]cc(C)c(OC)c1C)C(=O)c1ccccc1S2 ZINC000065304904 569671474 /nfs/dbraw/zinc/67/14/74/569671474.db2.gz XYPNUHWDOBEXGZ-UHFFFAOYSA-N 1 2 492.597 5.212 50 0 JKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3ccc(F)cc3F)CC2)c2ccc(Cl)cc2)c1 ZINC000034915534 569671862 /nfs/dbraw/zinc/67/18/62/569671862.db2.gz OBPKMRMZLVKWJV-SANMLTNESA-N 1 2 484.974 5.643 50 0 JKAALO CCc1cccc2c([C@@H](CC(=O)NCC[NH+]3CCOCC3)c3cccc(Oc4ccccc4)c3)c[nH]c21 ZINC000035225789 569678512 /nfs/dbraw/zinc/67/85/12/569678512.db2.gz FELGGNOBVGDRNE-NDEPHWFRSA-N 1 2 497.639 5.493 50 0 JKAALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)NCc3ccc(Cl)cc3Cl)cc1)=[NH+]CC2 ZINC000035227448 569678594 /nfs/dbraw/zinc/67/85/94/569678594.db2.gz YCMLCUUNNKXUBN-UHFFFAOYSA-N 1 2 498.410 5.920 50 0 JKAALO Cc1cccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)CC2)c1 ZINC000035310528 569680053 /nfs/dbraw/zinc/68/00/53/569680053.db2.gz AIRUJDWYWDUPHU-WRALFONMSA-N 1 2 458.650 5.550 50 0 JKAALO OC1(c2ccc3c(c2)c2c4n3CC[N@H+](Cc3ccccc3)[C@H]4CCC2)CCCCCCCCCCC1 ZINC000068705094 569691651 /nfs/dbraw/zinc/69/16/51/569691651.db2.gz FZOPVTVVXFAMCT-HKBQPEDESA-N 1 2 484.728 8.027 50 0 JKAALO OC1(c2ccc3c(c2)c2c4n3CC[N@@H+](Cc3ccccc3)[C@H]4CCC2)CCCCCCCCCCC1 ZINC000068705094 569691652 /nfs/dbraw/zinc/69/16/52/569691652.db2.gz FZOPVTVVXFAMCT-HKBQPEDESA-N 1 2 484.728 8.027 50 0 JKAALO CC(=O)[C@@H]1[C@H](C)C[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)CC[NH+]5CCOCC5)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000035419701 569692283 /nfs/dbraw/zinc/69/22/83/569692283.db2.gz AGJMWDANXUULDD-DHSSDVDQSA-N 1 2 471.682 5.035 50 0 biogenic JKAALO FC(F)(F)c1cnc(NCCc2cn(-c3ncc(C(F)(F)F)cc3Cl)c[nH+]2)c(Cl)c1 ZINC000071789069 569698349 /nfs/dbraw/zinc/69/83/49/569698349.db2.gz BNCPKRCNKPEAAV-UHFFFAOYSA-N 1 2 470.204 5.661 50 0 JKAALO Cc1cccc(N2CCN(c3c(C(=O)N4CCCCC4)c[nH+]c4ccc(Cl)cc43)CC2)c1C ZINC000072328391 569702382 /nfs/dbraw/zinc/70/23/82/569702382.db2.gz DPVDAIJVNSIORN-UHFFFAOYSA-N 1 2 463.025 5.458 50 0 JKAALO CC(=O)c1ccc(N2CCN(c3c(C(=O)N4CCCCC4)c[nH+]c4ccc(Cl)cc43)CC2)cc1 ZINC000072328401 569702436 /nfs/dbraw/zinc/70/24/36/569702436.db2.gz ZLGJFDVOTQARSS-UHFFFAOYSA-N 1 2 477.008 5.044 50 0 JKAALO COc1c2c(cc3c1[C@H](CC(=O)c1cc4c(cc1C)C(C)(C)[C@H](C)C4(C)C)[N@H+](C)CC3)OCO2 ZINC000072330369 569702712 /nfs/dbraw/zinc/70/27/12/569702712.db2.gz KFDBHIJGICYITQ-JTSKRJEESA-N 1 2 463.618 5.739 50 0 biogenic JKAALO COc1c2c(cc3c1[C@H](CC(=O)c1cc4c(cc1C)C(C)(C)[C@H](C)C4(C)C)[N@@H+](C)CC3)OCO2 ZINC000072330369 569702713 /nfs/dbraw/zinc/70/27/13/569702713.db2.gz KFDBHIJGICYITQ-JTSKRJEESA-N 1 2 463.618 5.739 50 0 biogenic JKAALO CCc1cccc(C)c1Nc1c(-c2ccc(OC(F)(F)C(F)F)cc2)[nH+]c2ccc(Cl)cn21 ZINC000035606538 569705378 /nfs/dbraw/zinc/70/53/78/569705378.db2.gz PHVAZJYMWKGGME-UHFFFAOYSA-N 1 2 477.889 7.506 50 0 JKAALO COc1cc(-c2[nH+]c3ccc(C)cn3c2Nc2ccc(Br)cc2)cc(OC)c1O ZINC000035615903 569705593 /nfs/dbraw/zinc/70/55/93/569705593.db2.gz UNFQZJIHOCMJNL-UHFFFAOYSA-N 1 2 454.324 5.539 50 0 JKAALO CC(C)(C)c1cc(-c2[nH+]c3ccccn3c2Nc2ccc3c(c2)OCO3)cc(C(C)(C)C)c1O ZINC000035615920 569705632 /nfs/dbraw/zinc/70/56/32/569705632.db2.gz JMJHLRJSUGWBNS-UHFFFAOYSA-N 1 2 457.574 6.774 50 0 JKAALO CN(Cc1ccccc1)[C@H](C[N@H+](C)Cc1ccccc1)CS(=O)(=O)c1ccc2ccccc2c1 ZINC000035670663 569706038 /nfs/dbraw/zinc/70/60/38/569706038.db2.gz WVYAGKBBBYIYFA-MUUNZHRXSA-N 1 2 472.654 5.246 50 0 JKAALO CN(Cc1ccccc1)[C@H](C[N@@H+](C)Cc1ccccc1)CS(=O)(=O)c1ccc2ccccc2c1 ZINC000035670663 569706039 /nfs/dbraw/zinc/70/60/39/569706039.db2.gz WVYAGKBBBYIYFA-MUUNZHRXSA-N 1 2 472.654 5.246 50 0 JKAALO CCOc1ccc(C[N@H+](Cc2nc(C(=O)NCc3ccco3)co2)[C@H](C)c2ccccc2)cc1 ZINC000035704833 569707405 /nfs/dbraw/zinc/70/74/05/569707405.db2.gz ZQBZWUBIDPDUEA-HXUWFJFHSA-N 1 2 459.546 5.360 50 0 JKAALO CCOc1ccc(C[N@@H+](Cc2nc(C(=O)NCc3ccco3)co2)[C@H](C)c2ccccc2)cc1 ZINC000035704833 569707406 /nfs/dbraw/zinc/70/74/06/569707406.db2.gz ZQBZWUBIDPDUEA-HXUWFJFHSA-N 1 2 459.546 5.360 50 0 JKAALO Cc1nc(N2CCN(C(=O)c3ccc4ccccc4c3)CC2)c(Cc2ccc(Cl)cc2)c(C)[nH+]1 ZINC000035768977 569710297 /nfs/dbraw/zinc/71/02/97/569710297.db2.gz OVFMOIZAIAELDZ-UHFFFAOYSA-N 1 2 471.004 5.453 50 0 JKAALO CCc1[nH+]c(C)nc(N2CCN(C(=O)Nc3cccc4ccccc43)CC2)c1Cc1ccc(C)cc1 ZINC000035769413 569710540 /nfs/dbraw/zinc/71/05/40/569710540.db2.gz PPHNRBKYUGRZSU-UHFFFAOYSA-N 1 2 479.628 5.754 50 0 JKAALO CCc1[nH+]c(C)nc(N2CCCN(C(=O)[C@H](CC)c3ccccc3)CC2)c1Cc1ccccc1 ZINC000035769281 569710554 /nfs/dbraw/zinc/71/05/54/569710554.db2.gz CWWBKIRXJXVERY-RUZDIDTESA-N 1 2 456.634 5.171 50 0 JKAALO O=C(C[N@@H+](Cc1cccs1)C[C@@H]1CCCO1)N1N=C(c2cccs2)C[C@H]1c1cccs1 ZINC000035770822 569710732 /nfs/dbraw/zinc/71/07/32/569710732.db2.gz UZRLEAKDVWEPLV-PXNSSMCTSA-N 1 2 471.673 5.230 50 0 JKAALO O=C(C[N@H+](Cc1cccs1)C[C@@H]1CCCO1)N1N=C(c2cccs2)C[C@H]1c1cccs1 ZINC000035770822 569710733 /nfs/dbraw/zinc/71/07/33/569710733.db2.gz UZRLEAKDVWEPLV-PXNSSMCTSA-N 1 2 471.673 5.230 50 0 JKAALO Cc1[nH+]c(-c2ccccc2)nc(N2CCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)c1C(C)C ZINC000035807581 569711634 /nfs/dbraw/zinc/71/16/34/569711634.db2.gz CWWXLCARDRHUPJ-UHFFFAOYSA-N 1 2 469.416 5.845 50 0 JKAALO CCCCCc1ccc(C(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3ccc(Cl)cc3)CC2)cc1 ZINC000035807019 569711673 /nfs/dbraw/zinc/71/16/73/569711673.db2.gz HDVVNIIZDOXBOR-UHFFFAOYSA-N 1 2 491.079 6.033 50 0 JKAALO CC[C@@H](C)NC(=O)c1csc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(Cl)cc2)n1 ZINC000035815575 569712416 /nfs/dbraw/zinc/71/24/16/569712416.db2.gz FVLDAULMBOODLN-GOSISDBHSA-N 1 2 481.065 6.051 50 0 JKAALO CC[C@@H](C)NC(=O)c1csc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(Cl)cc2)n1 ZINC000035815575 569712417 /nfs/dbraw/zinc/71/24/17/569712417.db2.gz FVLDAULMBOODLN-GOSISDBHSA-N 1 2 481.065 6.051 50 0 JKAALO COc1ccccc1[C@H](CC(=O)NC(c1ccccc1)c1ccccc1)c1c[nH+]c2c(C)cccn12 ZINC000035819984 569712553 /nfs/dbraw/zinc/71/25/53/569712553.db2.gz AJEADZKUQUFODW-SANMLTNESA-N 1 2 475.592 6.079 50 0 JKAALO Cc1cccn2c([C@@H](CC(=O)NC(c3ccccc3)c3ccccc3)c3ccc4c(c3)OCO4)c[nH+]c12 ZINC000035820031 569712577 /nfs/dbraw/zinc/71/25/77/569712577.db2.gz WFMIWEGEKBBFNP-VWLOTQADSA-N 1 2 489.575 5.799 50 0 JKAALO O=C(C[C@H](c1c[nH+]c2ccc(Cl)cn21)c1ccccc1F)NCCc1ccc(Cl)cc1Cl ZINC000035819962 569712632 /nfs/dbraw/zinc/71/26/32/569712632.db2.gz BYNHBENFBCOUNF-IBGZPJMESA-N 1 2 490.793 6.315 50 0 JKAALO O=C(c1cc2ccsc2n1Cc1ccccc1F)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000035843815 569714511 /nfs/dbraw/zinc/71/45/11/569714511.db2.gz NWWKASQQIDWKMU-RMKNXTFCSA-N 1 2 459.590 5.361 50 0 JKAALO COc1cccc(Cn2c(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)cc3ccsc32)c1 ZINC000035843889 569714566 /nfs/dbraw/zinc/71/45/66/569714566.db2.gz ICFHOJUJDRIKKS-UXBLZVDNSA-N 1 2 471.626 5.231 50 0 JKAALO CCCC[N@H+](CC(=O)N1CCS[C@@H]1c1ccc(F)cc1)Cc1ccc(Cl)cc1Cl ZINC000035843706 569714626 /nfs/dbraw/zinc/71/46/26/569714626.db2.gz XAJJMUPSTMUDLM-JOCHJYFZSA-N 1 2 455.426 6.009 50 0 JKAALO CCCC[N@@H+](CC(=O)N1CCS[C@@H]1c1ccc(F)cc1)Cc1ccc(Cl)cc1Cl ZINC000035843706 569714628 /nfs/dbraw/zinc/71/46/28/569714628.db2.gz XAJJMUPSTMUDLM-JOCHJYFZSA-N 1 2 455.426 6.009 50 0 JKAALO CC[C@H](C)[N@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1ccc(Cl)cc1Cl ZINC000035844796 569715388 /nfs/dbraw/zinc/71/53/88/569715388.db2.gz HAZVOSANFLBGBM-FQEVSTJZSA-N 1 2 487.471 6.767 50 0 JKAALO CC[C@H](C)[N@@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1ccc(Cl)cc1Cl ZINC000035844796 569715389 /nfs/dbraw/zinc/71/53/89/569715389.db2.gz HAZVOSANFLBGBM-FQEVSTJZSA-N 1 2 487.471 6.767 50 0 JKAALO CCOCCC[N@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1cccc(F)c1F ZINC000035844936 569715638 /nfs/dbraw/zinc/71/56/38/569715638.db2.gz IMHSGIIBEODXCF-UHFFFAOYSA-N 1 2 484.587 5.366 50 0 JKAALO CCOCCC[N@@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1cccc(F)c1F ZINC000035844936 569715640 /nfs/dbraw/zinc/71/56/40/569715640.db2.gz IMHSGIIBEODXCF-UHFFFAOYSA-N 1 2 484.587 5.366 50 0 JKAALO CCN(CC)[P@](/C=C1\N(C)c2ccccc2C1(C)C)(=[NH+]c1ccc(C)cc1C)c1ccccc1 ZINC000089969012 569720524 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50 0 JKAALO Cc1cccc(-c2nc(N3CCN(C(=O)c4ccc(Cl)c(Cl)c4)CC3)c(C)c(C)[nH+]2)c1 ZINC000035889678 569721503 /nfs/dbraw/zinc/72/15/03/569721503.db2.gz FOXJKAJLTYFUHV-UHFFFAOYSA-N 1 2 455.389 5.338 50 0 JKAALO CCOc1ccccc1NC(=O)N1CCN(c2nc(-c3cccc(C)c3)[nH+]c(C)c2CC)CC1 ZINC000035890627 569721844 /nfs/dbraw/zinc/72/18/44/569721844.db2.gz YDFJIXQEADOBAY-UHFFFAOYSA-N 1 2 459.594 5.076 50 0 JKAALO CCOc1ccccc1NC(=O)N1CCN(c2nc(-c3cccc(C)c3)[nH+]c(C)c2C(C)C)CC1 ZINC000035890704 569721852 /nfs/dbraw/zinc/72/18/52/569721852.db2.gz FRSNEKOPLCVSDR-UHFFFAOYSA-N 1 2 473.621 5.637 50 0 JKAALO CCc1ccccc1NC(=O)N1CCN(c2nc(-c3cccc(C)c3)[nH+]c(C)c2C(C)C)CC1 ZINC000035890708 569721872 /nfs/dbraw/zinc/72/18/72/569721872.db2.gz KTKHEQYAHWDGSM-UHFFFAOYSA-N 1 2 457.622 5.800 50 0 JKAALO Cc1cccc(-c2nc(N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)c(C(C)C)c(C)[nH+]2)c1 ZINC000035890740 569721905 /nfs/dbraw/zinc/72/19/05/569721905.db2.gz FWBZZKFOLKGDQY-UHFFFAOYSA-N 1 2 497.565 6.257 50 0 JKAALO 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Cc1ccc(-n2nc(CN(C)C(=O)C3CCCC3)c3c2CC[N@H+](Cc2ccc(F)cc2)C3)cc1 ZINC000035927974 569730622 /nfs/dbraw/zinc/73/06/22/569730622.db2.gz PMJIBJADGZBLLD-UHFFFAOYSA-N 1 2 460.597 5.027 50 0 JKAALO CCc1ccccc1N(C(C)=O)c1nc(CN2CC[NH+](Cc3nc4ccccc4s3)CC2)cs1 ZINC000095939037 569730749 /nfs/dbraw/zinc/73/07/49/569730749.db2.gz IKAXJNHCLQOOPF-UHFFFAOYSA-N 1 2 491.686 5.318 50 0 JKAALO CC(=O)Nc1cccc([C@@H](C)[N@H+](Cc2nc(-c3ccc(Cl)cc3)no2)Cc2ccccc2)c1 ZINC000095947053 569731096 /nfs/dbraw/zinc/73/10/96/569731096.db2.gz BOLGWWABIPAZRS-GOSISDBHSA-N 1 2 460.965 6.112 50 0 JKAALO CC(=O)Nc1cccc([C@@H](C)[N@@H+](Cc2nc(-c3ccc(Cl)cc3)no2)Cc2ccccc2)c1 ZINC000095947053 569731097 /nfs/dbraw/zinc/73/10/97/569731097.db2.gz BOLGWWABIPAZRS-GOSISDBHSA-N 1 2 460.965 6.112 50 0 JKAALO CCCSc1ccccc1N1CC[NH+](CCCCn2c(=O)c3ccccc3[nH]c2=S)CC1 ZINC000096027690 569732170 /nfs/dbraw/zinc/73/21/70/569732170.db2.gz ZGQOQEZWZCOLBI-UHFFFAOYSA-N 1 2 468.692 5.164 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](CNC(=S)Nc1cccc(C)c1)[N@H+](Cc1cccc(F)c1)CC2 ZINC000096211193 569738222 /nfs/dbraw/zinc/73/82/22/569738222.db2.gz IUBZKPVDBSZFAE-XMMPIXPASA-N 1 2 479.621 5.237 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](CNC(=S)Nc1cccc(C)c1)[N@@H+](Cc1cccc(F)c1)CC2 ZINC000096211193 569738223 /nfs/dbraw/zinc/73/82/23/569738223.db2.gz IUBZKPVDBSZFAE-XMMPIXPASA-N 1 2 479.621 5.237 50 0 JKAALO CC(C)CN(Cc1[nH+]ccn1Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccc(Cl)cc1 ZINC000035979779 569741657 /nfs/dbraw/zinc/74/16/57/569741657.db2.gz WTMKAZVJMHOQGB-UHFFFAOYSA-N 1 2 450.797 6.190 50 0 JKAALO Cc1ccc(N(CCC[NH+]2Cc3cccc4cccc(c43)C2)C(=O)/C=C/c2ccccc2)c(C)c1 ZINC000096602105 569742509 /nfs/dbraw/zinc/74/25/09/569742509.db2.gz URXFHTSCDXSFSZ-FBMGVBCBSA-N 1 2 460.621 6.909 50 0 JKAALO O=C(c1ccc(F)cc1)N(Cc1ccco1)Cc1[nH+]ccn1Cc1ccc(C(F)(F)F)cc1 ZINC000035981309 569742598 /nfs/dbraw/zinc/74/25/98/569742598.db2.gz OXTFGQOEHPNSMQ-UHFFFAOYSA-N 1 2 457.427 5.525 50 0 JKAALO O=C(c1ccc(Cl)cc1)N(Cc1[nH+]ccn1Cc1ccccc1C(F)(F)F)C1CCCCC1 ZINC000035981381 569742689 /nfs/dbraw/zinc/74/26/89/569742689.db2.gz WNMDJMVMJPCANQ-UHFFFAOYSA-N 1 2 475.942 6.579 50 0 JKAALO COc1ccc(Cl)cc1C[NH+]1CCN(c2cc(C)nc3c(-c4ccc(F)cc4)c(C)nn32)CC1 ZINC000096766510 569742921 /nfs/dbraw/zinc/74/29/21/569742921.db2.gz OFFDQCZRYIKGRX-UHFFFAOYSA-N 1 2 479.987 5.136 50 0 JKAALO Cc1nc2cc(NC(=O)C(C)C)cc(C(=O)N3CCCC[C@@H]3c3[nH+]ccn3C)c2n1Cc1ccccc1 ZINC000097259298 569744862 /nfs/dbraw/zinc/74/48/62/569744862.db2.gz NGONJOWRJWSVDO-RUZDIDTESA-N 1 2 498.631 5.088 50 0 JKAALO CCCN(C)c1nc(SCc2cccc(C(=O)Nc3cccc(C(=O)OC)c3)c2)[nH+]c(C)c1C ZINC000036029254 569751321 /nfs/dbraw/zinc/75/13/21/569751321.db2.gz NPYMUYPLATXUJZ-UHFFFAOYSA-N 1 2 478.618 5.271 50 0 JKAALO CCc1cc(N2CCCC[C@@H]2C)nc(SCc2cccc(C(=O)N(C)Cc3ccccc3)c2)[nH+]1 ZINC000036038529 569752437 /nfs/dbraw/zinc/75/24/37/569752437.db2.gz JGBHDBPAZFBOGA-NRFANRHFSA-N 1 2 474.674 5.982 50 0 JKAALO 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COc1cc2c(cc1OC)[C@@H]([C@@H](C)NC(=O)c1cccc(Cl)c1)[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000036042944 569754430 /nfs/dbraw/zinc/75/44/30/569754430.db2.gz QZVWZKADOZAWET-WGDIFIGCSA-N 1 2 482.983 5.414 50 0 JKAALO COc1cccc(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2[C@H](C)NC(=O)c2ccccc2Cl)c1 ZINC000036043073 569754486 /nfs/dbraw/zinc/75/44/86/569754486.db2.gz QAHUJBUMKROACP-MYUZEXMDSA-N 1 2 495.019 5.284 50 0 JKAALO COc1cccc(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2[C@H](C)NC(=O)c2ccccc2Cl)c1 ZINC000036043073 569754487 /nfs/dbraw/zinc/75/44/87/569754487.db2.gz QAHUJBUMKROACP-MYUZEXMDSA-N 1 2 495.019 5.284 50 0 JKAALO COc1cc2c(cc1OC)[C@H]([C@H](C)NC(=O)c1cccc(Cl)c1)[N@H+](Cc1ccccc1F)CC2 ZINC000036043060 569754495 /nfs/dbraw/zinc/75/44/95/569754495.db2.gz MROYYMRTGHKPSN-QLXKLKPCSA-N 1 2 482.983 5.414 50 0 JKAALO COc1cc2c(cc1OC)[C@H]([C@H](C)NC(=O)c1cccc(Cl)c1)[N@@H+](Cc1ccccc1F)CC2 ZINC000036043060 569754496 /nfs/dbraw/zinc/75/44/96/569754496.db2.gz MROYYMRTGHKPSN-QLXKLKPCSA-N 1 2 482.983 5.414 50 0 JKAALO COc1cc2c(cc1OC)[C@H]([C@H](C)NC(=S)Nc1cccc(C)c1)[N@H+](Cc1ccc(F)cc1)CC2 ZINC000036043251 569754712 /nfs/dbraw/zinc/75/47/12/569754712.db2.gz VNDCGTFJCIMWAZ-PPHZAIPVSA-N 1 2 493.648 5.626 50 0 JKAALO COc1cc2c(cc1OC)[C@H]([C@H](C)NC(=S)Nc1cccc(C)c1)[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000036043251 569754714 /nfs/dbraw/zinc/75/47/14/569754714.db2.gz VNDCGTFJCIMWAZ-PPHZAIPVSA-N 1 2 493.648 5.626 50 0 JKAALO CC[C@@H](NC(=O)c1ccc(OC)cc1)[C@@H]1c2cc(OC)c(OC)cc2CC[N@H+]1Cc1ccccc1F ZINC000036048304 569755817 /nfs/dbraw/zinc/75/58/17/569755817.db2.gz YYGDSXJGVUWWAT-NAKRPHOHSA-N 1 2 492.591 5.160 50 0 JKAALO CC[C@@H](NC(=O)c1ccc(OC)cc1)[C@@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1Cc1ccccc1F ZINC000036048304 569755818 /nfs/dbraw/zinc/75/58/18/569755818.db2.gz YYGDSXJGVUWWAT-NAKRPHOHSA-N 1 2 492.591 5.160 50 0 JKAALO CC[C@@H](NC(=O)c1ccc(OC)cc1)[C@@H]1c2cc(OC)c(OC)cc2CC[N@H+]1Cc1ccc(F)cc1 ZINC000036048216 569755932 /nfs/dbraw/zinc/75/59/32/569755932.db2.gz ANTKRTRVMRFMHB-NAKRPHOHSA-N 1 2 492.591 5.160 50 0 JKAALO CC[C@@H](NC(=O)c1ccc(OC)cc1)[C@@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1Cc1ccc(F)cc1 ZINC000036048216 569755933 /nfs/dbraw/zinc/75/59/33/569755933.db2.gz ANTKRTRVMRFMHB-NAKRPHOHSA-N 1 2 492.591 5.160 50 0 JKAALO CC[C@H](NC(=O)c1ccc(OC)cc1)[C@H]1c2cc(OC)c(OC)cc2CC[N@H+]1Cc1ccc(F)cc1 ZINC000036048217 569755957 /nfs/dbraw/zinc/75/59/57/569755957.db2.gz ANTKRTRVMRFMHB-LBNVMWSVSA-N 1 2 492.591 5.160 50 0 JKAALO CC[C@H](NC(=O)c1ccc(OC)cc1)[C@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1Cc1ccc(F)cc1 ZINC000036048217 569755958 /nfs/dbraw/zinc/75/59/58/569755958.db2.gz ANTKRTRVMRFMHB-LBNVMWSVSA-N 1 2 492.591 5.160 50 0 JKAALO COc1ccc(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2CNC(=S)Nc2cccc(C)c2)cc1 ZINC000036048540 569756149 /nfs/dbraw/zinc/75/61/49/569756149.db2.gz HLJTUPJQIJTYFV-VWLOTQADSA-N 1 2 491.657 5.107 50 0 JKAALO COc1ccc(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2CNC(=S)Nc2cccc(C)c2)cc1 ZINC000036048540 569756150 /nfs/dbraw/zinc/75/61/50/569756150.db2.gz HLJTUPJQIJTYFV-VWLOTQADSA-N 1 2 491.657 5.107 50 0 JKAALO C[C@H](CCc1ccccc1)NC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)Nc2cccc(Cl)c2)CC1 ZINC000036310586 569759443 /nfs/dbraw/zinc/75/94/43/569759443.db2.gz JTTHZEGULWSHHL-RLWLMLJZSA-N 1 2 497.083 5.186 50 0 JKAALO CC(C)(C)c1ccc(C(=O)N2CC[NH+]([C@@H](C(=O)Nc3cccc(Cl)c3)C3CCCC3)CC2)cc1 ZINC000036311572 569759455 /nfs/dbraw/zinc/75/94/55/569759455.db2.gz PVYGTYAGJIMUNH-RUZDIDTESA-N 1 2 482.068 5.593 50 0 JKAALO CC(C)c1ccc(NC(=O)[C@@H](C2CCCC2)[NH+]2CCN(C(=O)CCc3ccccc3)CC2)cc1 ZINC000036311741 569759545 /nfs/dbraw/zinc/75/95/45/569759545.db2.gz GWMQFVBCUHTSEI-MUUNZHRXSA-N 1 2 461.650 5.084 50 0 JKAALO CC(C)c1ccc(NC(=O)[C@@H](C2CCCC2)[NH+]2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1 ZINC000036311790 569759740 /nfs/dbraw/zinc/75/97/40/569759740.db2.gz MSRUFWRSPKNIOD-RUZDIDTESA-N 1 2 468.041 5.419 50 0 JKAALO CC(C)c1ccc(NC(=O)[C@H](C2CCCC2)[NH+]2CCN(C(=O)c3ccc(F)cc3F)CC2)cc1 ZINC000036311811 569759785 /nfs/dbraw/zinc/75/97/85/569759785.db2.gz FYKDTZOGSYYAJH-VWLOTQADSA-N 1 2 469.576 5.044 50 0 JKAALO CCCCc1ccc(C(=O)N2CC[NH+]([C@H](C(=O)Nc3cccc(F)c3)C3CCCC3)CC2)cc1 ZINC000036311892 569759789 /nfs/dbraw/zinc/75/97/89/569759789.db2.gz CPRCBRJQXLQAIE-SANMLTNESA-N 1 2 465.613 5.124 50 0 JKAALO O[C@H](COc1ccccc1)C[N@H+](Cc1ccco1)Cc1c(-c2ccccc2)noc1N1CCCCC1 ZINC000036312982 569760391 /nfs/dbraw/zinc/76/03/91/569760391.db2.gz LBNWLWUIVGUAPX-DEOSSOPVSA-N 1 2 487.600 5.367 50 0 JKAALO O[C@H](COc1ccccc1)C[N@@H+](Cc1ccco1)Cc1c(-c2ccccc2)noc1N1CCCCC1 ZINC000036312982 569760393 /nfs/dbraw/zinc/76/03/93/569760393.db2.gz LBNWLWUIVGUAPX-DEOSSOPVSA-N 1 2 487.600 5.367 50 0 JKAALO CCCCOC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036313993 569761597 /nfs/dbraw/zinc/76/15/97/569761597.db2.gz JAINBRGYCWPNHQ-RUZDIDTESA-N 1 2 489.616 5.746 50 0 JKAALO CCCCOC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036313993 569761599 /nfs/dbraw/zinc/76/15/99/569761599.db2.gz JAINBRGYCWPNHQ-RUZDIDTESA-N 1 2 489.616 5.746 50 0 JKAALO O=C(C[N@@H+]1CCc2ccccc2C1)N1N=C(c2ccccc2Cl)C[C@@H]1c1ccc(Cl)cc1 ZINC000036341093 569764280 /nfs/dbraw/zinc/76/42/80/569764280.db2.gz DGXOKLFITSDIMK-RUZDIDTESA-N 1 2 464.396 5.729 50 0 JKAALO O=C(C[N@H+]1CCc2ccccc2C1)N1N=C(c2ccccc2Cl)C[C@@H]1c1ccc(Cl)cc1 ZINC000036341093 569764282 /nfs/dbraw/zinc/76/42/82/569764282.db2.gz DGXOKLFITSDIMK-RUZDIDTESA-N 1 2 464.396 5.729 50 0 JKAALO O=C(C[N@@H+]1CCc2ccccc2C1)N1N=C(c2ccccc2Cl)C[C@H]1c1ccc(Cl)cc1 ZINC000036341092 569764323 /nfs/dbraw/zinc/76/43/23/569764323.db2.gz DGXOKLFITSDIMK-VWLOTQADSA-N 1 2 464.396 5.729 50 0 JKAALO O=C(C[N@H+]1CCc2ccccc2C1)N1N=C(c2ccccc2Cl)C[C@H]1c1ccc(Cl)cc1 ZINC000036341092 569764325 /nfs/dbraw/zinc/76/43/25/569764325.db2.gz DGXOKLFITSDIMK-VWLOTQADSA-N 1 2 464.396 5.729 50 0 JKAALO COc1ccccc1C1=NN(C(=O)C[N@@H+]2CCc3ccccc3C2)[C@H](c2ccccc2Cl)C1 ZINC000036343932 569766769 /nfs/dbraw/zinc/76/67/69/569766769.db2.gz GWZFLZIALOJSKR-VWLOTQADSA-N 1 2 459.977 5.085 50 0 JKAALO COc1ccccc1C1=NN(C(=O)C[N@H+]2CCc3ccccc3C2)[C@H](c2ccccc2Cl)C1 ZINC000036343932 569766770 /nfs/dbraw/zinc/76/67/70/569766770.db2.gz GWZFLZIALOJSKR-VWLOTQADSA-N 1 2 459.977 5.085 50 0 JKAALO COc1ccccc1[C@@H]1CC(c2ccc(C)cc2C)=NN1C(=O)C[N@@H+]1CCc2ccccc2C1 ZINC000036345339 569767833 /nfs/dbraw/zinc/76/78/33/569767833.db2.gz IYIXSIHFOQLJMD-MHZLTWQESA-N 1 2 453.586 5.048 50 0 JKAALO COc1ccccc1[C@@H]1CC(c2ccc(C)cc2C)=NN1C(=O)C[N@H+]1CCc2ccccc2C1 ZINC000036345339 569767834 /nfs/dbraw/zinc/76/78/34/569767834.db2.gz IYIXSIHFOQLJMD-MHZLTWQESA-N 1 2 453.586 5.048 50 0 JKAALO COc1ccccc1[C@H]1CC(c2ccc(C)cc2C)=NN1C(=O)C[N@@H+]1CCc2ccccc2C1 ZINC000036345340 569767847 /nfs/dbraw/zinc/76/78/47/569767847.db2.gz IYIXSIHFOQLJMD-HHHXNRCGSA-N 1 2 453.586 5.048 50 0 JKAALO COc1ccccc1[C@H]1CC(c2ccc(C)cc2C)=NN1C(=O)C[N@H+]1CCc2ccccc2C1 ZINC000036345340 569767848 /nfs/dbraw/zinc/76/78/48/569767848.db2.gz IYIXSIHFOQLJMD-HHHXNRCGSA-N 1 2 453.586 5.048 50 0 JKAALO COc1cccc([C@@H]2CC(c3ccc(C)cc3C)=NN2C(=O)C[N@@H+]2CCc3ccccc3C2)c1 ZINC000036345667 569768005 /nfs/dbraw/zinc/76/80/05/569768005.db2.gz SKYBUHBZNFNTMU-NDEPHWFRSA-N 1 2 453.586 5.048 50 0 JKAALO COc1cccc([C@@H]2CC(c3ccc(C)cc3C)=NN2C(=O)C[N@H+]2CCc3ccccc3C2)c1 ZINC000036345667 569768007 /nfs/dbraw/zinc/76/80/07/569768007.db2.gz SKYBUHBZNFNTMU-NDEPHWFRSA-N 1 2 453.586 5.048 50 0 JKAALO COc1cccc([C@@H]2CC(c3cc(C)ccc3C)=NN2C(=O)C[N@@H+]2CCc3ccccc3C2)c1 ZINC000036345691 569768204 /nfs/dbraw/zinc/76/82/04/569768204.db2.gz PHRHTCBBORUWNE-NDEPHWFRSA-N 1 2 453.586 5.048 50 0 JKAALO COc1cccc([C@@H]2CC(c3cc(C)ccc3C)=NN2C(=O)C[N@H+]2CCc3ccccc3C2)c1 ZINC000036345691 569768205 /nfs/dbraw/zinc/76/82/05/569768205.db2.gz PHRHTCBBORUWNE-NDEPHWFRSA-N 1 2 453.586 5.048 50 0 JKAALO COc1ccc([C@H]2c3cccn3CCC[N@H+]2Cc2ccccc2C(F)(F)F)c(OC)c1OC ZINC000036348562 569771032 /nfs/dbraw/zinc/77/10/32/569771032.db2.gz NWXGENMWVUGXTG-QFIPXVFZSA-N 1 2 460.496 5.528 50 0 JKAALO COc1ccc([C@H]2c3cccn3CCC[N@@H+]2Cc2ccccc2C(F)(F)F)c(OC)c1OC ZINC000036348562 569771033 /nfs/dbraw/zinc/77/10/33/569771033.db2.gz NWXGENMWVUGXTG-QFIPXVFZSA-N 1 2 460.496 5.528 50 0 JKAALO COc1ccc([C@@H]2c3cccn3CCC[N@H+]2Cc2ccccc2C(F)(F)F)c(OC)c1OC ZINC000036348561 569771059 /nfs/dbraw/zinc/77/10/59/569771059.db2.gz NWXGENMWVUGXTG-JOCHJYFZSA-N 1 2 460.496 5.528 50 0 JKAALO COc1ccc([C@@H]2c3cccn3CCC[N@@H+]2Cc2ccccc2C(F)(F)F)c(OC)c1OC ZINC000036348561 569771060 /nfs/dbraw/zinc/77/10/60/569771060.db2.gz NWXGENMWVUGXTG-JOCHJYFZSA-N 1 2 460.496 5.528 50 0 JKAALO COc1cc2c(cc1OC)C[N@H+](Cc1cc(=O)c(OCc3c(C)c(C)c(C)c(C)c3C)co1)CC2 ZINC000036369883 569773281 /nfs/dbraw/zinc/77/32/81/569773281.db2.gz BZEDBBKFEHGZFB-UHFFFAOYSA-N 1 2 477.601 5.336 50 0 biogenic JKAALO COc1cc2c(cc1OC)C[N@@H+](Cc1cc(=O)c(OCc3c(C)c(C)c(C)c(C)c3C)co1)CC2 ZINC000036369883 569773283 /nfs/dbraw/zinc/77/32/83/569773283.db2.gz BZEDBBKFEHGZFB-UHFFFAOYSA-N 1 2 477.601 5.336 50 0 biogenic JKAALO C[C@@H](c1nnc(SCc2nccn2Cc2ccccc2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000036393249 569774654 /nfs/dbraw/zinc/77/46/54/569774654.db2.gz IPMZHBCWRFPXDL-KRWDZBQOSA-N 1 2 453.015 5.080 50 0 JKAALO COc1ccc([C@H]2CCC[N@@H+]2CC(=O)N2CCc3sccc3[C@H]2c2cccs2)c(OC)c1 ZINC000036436179 569775735 /nfs/dbraw/zinc/77/57/35/569775735.db2.gz PNRVGKMHCGSUKM-NLFFAJNJSA-N 1 2 468.644 5.138 50 0 JKAALO COc1ccc([C@H]2CCC[N@H+]2CC(=O)N2CCc3sccc3[C@H]2c2cccs2)c(OC)c1 ZINC000036436179 569775736 /nfs/dbraw/zinc/77/57/36/569775736.db2.gz PNRVGKMHCGSUKM-NLFFAJNJSA-N 1 2 468.644 5.138 50 0 JKAALO COc1c2c(cc3c1[C@H](CC(=O)c1ccc4noc(-c5ccccc5)c4c1)[N@H+](C)CC3)OCO2 ZINC000036636075 569779472 /nfs/dbraw/zinc/77/94/72/569779472.db2.gz XNRBWDKGFKKHMX-NRFANRHFSA-N 1 2 456.498 5.034 50 0 JKAALO COc1c2c(cc3c1[C@H](CC(=O)c1ccc4noc(-c5ccccc5)c4c1)[N@@H+](C)CC3)OCO2 ZINC000036636075 569779474 /nfs/dbraw/zinc/77/94/74/569779474.db2.gz XNRBWDKGFKKHMX-NRFANRHFSA-N 1 2 456.498 5.034 50 0 JKAALO COc1ccc([C@@H]2c3c(ccc4ccccc43)Oc3ncn(CCCn4cc[nH+]c4)c(=N)c32)cc1 ZINC000101127724 569783822 /nfs/dbraw/zinc/78/38/22/569783822.db2.gz JVHGNSYJBUTXMS-XMMPIXPASA-N 1 2 463.541 5.097 50 0 JKAALO CCN(Cc1nn(-c2ccc(F)cc2)c2c1C[N@H+](Cc1ccccc1F)CC2)C(=O)CC(C)(C)C ZINC000037377793 569784459 /nfs/dbraw/zinc/78/44/59/569784459.db2.gz MXNAWEOYQRUONB-UHFFFAOYSA-N 1 2 480.603 5.494 50 0 JKAALO CCN(Cc1nn(-c2ccc(F)cc2)c2c1C[N@@H+](Cc1ccccc1F)CC2)C(=O)CC(C)(C)C ZINC000037377793 569784460 /nfs/dbraw/zinc/78/44/60/569784460.db2.gz MXNAWEOYQRUONB-UHFFFAOYSA-N 1 2 480.603 5.494 50 0 JKAALO CC(C)CC(=O)N(Cc1nn(-c2ccccc2)c2c1C[N@H+](Cc1ccccc1F)CC2)C(C)C ZINC000037377117 569784501 /nfs/dbraw/zinc/78/45/01/569784501.db2.gz OMBUPVGHLKJSQU-UHFFFAOYSA-N 1 2 462.613 5.353 50 0 JKAALO CC(C)CC(=O)N(Cc1nn(-c2ccccc2)c2c1C[N@@H+](Cc1ccccc1F)CC2)C(C)C ZINC000037377117 569784503 /nfs/dbraw/zinc/78/45/03/569784503.db2.gz OMBUPVGHLKJSQU-UHFFFAOYSA-N 1 2 462.613 5.353 50 0 JKAALO Cc1cc2[nH+]c(Cc3ccc(F)cc3)n([C@H](C(=O)NCc3ccncc3)c3ccccc3)c2cc1C ZINC000037396990 569786686 /nfs/dbraw/zinc/78/66/86/569786686.db2.gz PHOVFIQJEUDBQG-LJAQVGFWSA-N 1 2 478.571 5.684 50 0 JKAALO Cc1cc2[nH+]c(Cc3ccc(F)cc3)n([C@H](C(=O)Nc3ccccc3F)c3ccccc3)c2cc1C ZINC000037397519 569786820 /nfs/dbraw/zinc/78/68/20/569786820.db2.gz YHEZLCACSKJISX-LJAQVGFWSA-N 1 2 481.546 6.750 50 0 JKAALO COc1ccc(NC(=O)CCn2c(Cc3ccccc3Cl)[nH+]c3cc(C)c(C)cc32)cc1OC ZINC000037398030 569787090 /nfs/dbraw/zinc/78/70/90/569787090.db2.gz LZZCSXDQHLIWOS-UHFFFAOYSA-N 1 2 477.992 5.943 50 0 JKAALO Cc1cc2[nH+]c(Cc3ccccc3)n(Cc3ccc(C(=O)NCCc4ccccn4)cc3)c2cc1C ZINC000037398256 569787117 /nfs/dbraw/zinc/78/71/17/569787117.db2.gz JKXHEZGWKLOCFF-UHFFFAOYSA-N 1 2 474.608 5.660 50 0 JKAALO Cc1cc2[nH+]c(Cc3cccc(Cl)c3)n(Cc3ccc(C(=O)N4CCOCC4)cc3)c2cc1C ZINC000037398404 569787235 /nfs/dbraw/zinc/78/72/35/569787235.db2.gz ZOBGRWWOUPXSKK-UHFFFAOYSA-N 1 2 474.004 5.418 50 0 JKAALO COCCNC(=O)c1ccc(Cn2c(Cc3ccccc3Cl)[nH+]c3cc(C)c(C)cc32)cc1 ZINC000037398409 569787257 /nfs/dbraw/zinc/78/72/57/569787257.db2.gz JVZOKRNBVSIVLP-UHFFFAOYSA-N 1 2 461.993 5.322 50 0 JKAALO COCCNC(=O)c1ccc(Cn2c(Cc3cccc(Cl)c3)[nH+]c3cc(C)c(C)cc32)cc1 ZINC000037398595 569787317 /nfs/dbraw/zinc/78/73/17/569787317.db2.gz NXGBHIYGJPDFQL-UHFFFAOYSA-N 1 2 461.993 5.322 50 0 JKAALO Cc1cc2[nH+]c(Cc3ccc(Cl)cc3Cl)n(CCC(=O)NCc3ccccn3)c2cc1C ZINC000037398853 569787356 /nfs/dbraw/zinc/78/73/56/569787356.db2.gz IWLCJAGVRVWEAL-UHFFFAOYSA-N 1 2 467.400 5.652 50 0 JKAALO COc1ccc(CCNC(=O)[C@@H](C)n2c(Cc3ccccc3)[nH+]c3cc(C)c(C)cc32)cc1OC ZINC000037398700 569787397 /nfs/dbraw/zinc/78/73/97/569787397.db2.gz VIMYPCCXXVSQJW-OAQYLSRUSA-N 1 2 471.601 5.181 50 0 JKAALO Cc1ccc(-c2nc3sc4cc(Cl)ccc4n3c2C[NH+]2CCN(C(=O)C(C)C)CC2)cc1 ZINC000037399136 569787594 /nfs/dbraw/zinc/78/75/94/569787594.db2.gz LOIQIPUXJHKFND-UHFFFAOYSA-N 1 2 467.038 5.478 50 0 JKAALO Cc1ccc(-c2nc3sc4cc(C)ccc4n3c2C[NH+]2CCN(C(=O)NC(C)C)CC2)cc1 ZINC000037399130 569787623 /nfs/dbraw/zinc/78/76/23/569787623.db2.gz MAWOZAJETYUSEG-UHFFFAOYSA-N 1 2 461.635 5.068 50 0 JKAALO CC(C)(C)NC(=O)N1CC[NH+](Cc2c(-c3ccccc3)nc3sc4cc(Cl)ccc4n23)CC1 ZINC000037399485 569787745 /nfs/dbraw/zinc/78/77/45/569787745.db2.gz NPCSBMJDVMNIFE-UHFFFAOYSA-N 1 2 482.053 5.495 50 0 JKAALO O=C(c1ccco1)N1CC[NH+](Cc2c(-c3ccc(F)cc3)nc3sc4cc(Cl)ccc4n23)CC1 ZINC000037399742 569787849 /nfs/dbraw/zinc/78/78/49/569787849.db2.gz NOOXCDSBVMCIFW-UHFFFAOYSA-N 1 2 494.979 5.560 50 0 JKAALO COc1ccc(-c2nc3sc4cc(Cl)ccc4n3c2C[NH+]2CCN(C(=O)C3CCC3)CC2)cc1 ZINC000037399797 569787855 /nfs/dbraw/zinc/78/78/55/569787855.db2.gz JBLFUTAQDXRAAK-UHFFFAOYSA-N 1 2 495.048 5.322 50 0 JKAALO COc1cc(OC)c([C@H]2c3cccn3CCC[N@H+]2Cc2cccc(C(F)(F)F)c2)cc1OC ZINC000037523235 569792851 /nfs/dbraw/zinc/79/28/51/569792851.db2.gz RRNGWYGYBTZIRM-DEOSSOPVSA-N 1 2 460.496 5.528 50 0 JKAALO COc1cc(OC)c([C@H]2c3cccn3CCC[N@@H+]2Cc2cccc(C(F)(F)F)c2)cc1OC ZINC000037523235 569792853 /nfs/dbraw/zinc/79/28/53/569792853.db2.gz RRNGWYGYBTZIRM-DEOSSOPVSA-N 1 2 460.496 5.528 50 0 JKAALO COc1cc(OC)c(OC)cc1C[N@@H+]1CCCn2cccc2[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000037522459 569792913 /nfs/dbraw/zinc/79/29/13/569792913.db2.gz RXRNZOHMQLDZLY-DEOSSOPVSA-N 1 2 460.496 5.528 50 0 JKAALO COc1cc(OC)c(OC)cc1C[N@H+]1CCCn2cccc2[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000037522459 569792914 /nfs/dbraw/zinc/79/29/14/569792914.db2.gz RXRNZOHMQLDZLY-DEOSSOPVSA-N 1 2 460.496 5.528 50 0 JKAALO COc1cccc(N(C(=O)c2ccc(C)cc2)C2CC[NH+](Cc3c(F)cccc3F)CC2)c1 ZINC000037570665 569795772 /nfs/dbraw/zinc/79/57/72/569795772.db2.gz SPMWNQISUXVGIV-UHFFFAOYSA-N 1 2 450.529 5.593 50 0 JKAALO COc1cccc(N(C2CC[NH+](Cc3c(F)cccc3F)CC2)S(=O)(=O)c2ccc(C)cc2)c1 ZINC000037570687 569795905 /nfs/dbraw/zinc/79/59/05/569795905.db2.gz AZWDNHSWGQWAGU-UHFFFAOYSA-N 1 2 486.584 5.142 50 0 JKAALO Cc1nc2ccccc2n1CC1CC[NH+](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1 ZINC000038535639 569802549 /nfs/dbraw/zinc/80/25/49/569802549.db2.gz QMYJALBMPSMPRE-UHFFFAOYSA-N 1 2 464.919 5.368 50 0 JKAALO CCOc1ccc([C@@H](c2c(NC(=O)c3ccco3)sc3c2CCCC3)[NH+]2CCOCC2)cc1 ZINC000038546204 569802844 /nfs/dbraw/zinc/80/28/44/569802844.db2.gz RVZDCKWQDOIWSE-DEOSSOPVSA-N 1 2 466.603 5.293 50 0 JKAALO CC(C)c1ccc([C@H](c2c(NC(=O)c3ccco3)sc3c2CCCC3)[NH+]2CCOCC2)cc1 ZINC000038546209 569802855 /nfs/dbraw/zinc/80/28/55/569802855.db2.gz HRWKIBBENMZROM-RUZDIDTESA-N 1 2 464.631 6.017 50 0 JKAALO CCOC(=O)C1CC[NH+]([C@H](c2cc(C)sc2NC(=O)c2ccco2)c2ccccc2Cl)CC1 ZINC000038546354 569802894 /nfs/dbraw/zinc/80/28/94/569802894.db2.gz PSJYWIDPTAGAIT-QFIPXVFZSA-N 1 2 487.021 5.920 50 0 JKAALO CCOC(=O)C1CC[NH+]([C@H](c2cc(C)sc2NC(=O)c2ccco2)c2cccc(F)c2)CC1 ZINC000038546358 569802929 /nfs/dbraw/zinc/80/29/29/569802929.db2.gz QLSKKCXAUFSIEF-QFIPXVFZSA-N 1 2 470.566 5.405 50 0 JKAALO CCOC(=O)C1CC[NH+]([C@@H](c2cc(C)sc2NC(=O)c2ccco2)c2cccc(Cl)c2)CC1 ZINC000038546353 569802963 /nfs/dbraw/zinc/80/29/63/569802963.db2.gz HHFYTKQTOKPDFN-JOCHJYFZSA-N 1 2 487.021 5.920 50 0 JKAALO CCOC(=O)C1CC[NH+]([C@@H](c2cc(C)sc2NC(=O)c2ccco2)c2ccccc2Cl)CC1 ZINC000038546355 569803001 /nfs/dbraw/zinc/80/30/01/569803001.db2.gz PSJYWIDPTAGAIT-JOCHJYFZSA-N 1 2 487.021 5.920 50 0 JKAALO CCOC(=O)N1CC[NH+]([C@@H](c2cccs2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)CC1 ZINC000038546627 569803531 /nfs/dbraw/zinc/80/35/31/569803531.db2.gz YEJAPVJNWOUQJG-QFIPXVFZSA-N 1 2 499.658 5.397 50 0 JKAALO Cc1cc([C@H](Nc2cccc[nH+]2)c2ccc(C(F)(F)F)cc2)c(NC(=O)c2ccco2)s1 ZINC000038546996 569803678 /nfs/dbraw/zinc/80/36/78/569803678.db2.gz KXKMVMNODHRUFL-HXUWFJFHSA-N 1 2 457.477 6.517 50 0 JKAALO CCN1CC[NH+]([C@@H](c2c(C)c(C)sc2NC(=O)c2cccs2)c2ccc(C(C)C)cc2)CC1 ZINC000038546795 569803744 /nfs/dbraw/zinc/80/37/44/569803744.db2.gz QXHFTKBNJRJLAA-RUZDIDTESA-N 1 2 481.731 6.529 50 0 JKAALO CCN1CC[NH+]([C@H](c2c(C)c(C)sc2NC(=O)c2cccs2)c2ccc(C)cc2)CC1 ZINC000038546788 569803763 /nfs/dbraw/zinc/80/37/63/569803763.db2.gz ARCRHUFTKWTOTH-QHCPKHFHSA-N 1 2 453.677 5.714 50 0 JKAALO COc1ccc([C@@H](Nc2cccc[nH+]2)c2c3c(sc2NC(=O)c2ccccc2)CCCC3)cc1 ZINC000038547474 569803912 /nfs/dbraw/zinc/80/39/12/569803912.db2.gz CYHBMISEZQSBLW-AREMUKBSSA-N 1 2 469.610 6.484 50 0 JKAALO CCc1cc([C@H](Nc2cccc[nH+]2)c2cccc(OC)c2OC)c(NC(=O)c2ccccc2)s1 ZINC000038547071 569803957 /nfs/dbraw/zinc/80/39/57/569803957.db2.gz XWUYSKDTPCLUJM-XMMPIXPASA-N 1 2 473.598 6.177 50 0 JKAALO CCc1cc([C@H](Nc2cccc[nH+]2)c2cccc(OC)c2OC)c(NC(=O)c2ccco2)s1 ZINC000038547924 569804570 /nfs/dbraw/zinc/80/45/70/569804570.db2.gz VYXBCWTZKUZWMG-JOCHJYFZSA-N 1 2 463.559 5.770 50 0 JKAALO CCc1cc([C@H](Nc2cccc[nH+]2)c2cccc(Br)c2)c(NC(=O)c2ccco2)s1 ZINC000038547900 569804593 /nfs/dbraw/zinc/80/45/93/569804593.db2.gz VNLQAYWDNLWHTG-OAQYLSRUSA-N 1 2 482.403 6.515 50 0 JKAALO CCc1cc([C@@H](Nc2cccc[nH+]2)c2cccc(OC)c2OC)c(NC(=O)c2ccco2)s1 ZINC000038547925 569804653 /nfs/dbraw/zinc/80/46/53/569804653.db2.gz VYXBCWTZKUZWMG-QFIPXVFZSA-N 1 2 463.559 5.770 50 0 JKAALO COc1ccc([C@@H](Nc2cccc[nH+]2)c2cc(C)sc2NC(=O)c2ccccc2)c(OC)c1 ZINC000038550583 569804925 /nfs/dbraw/zinc/80/49/25/569804925.db2.gz CIKFNAOYWIZKFD-XMMPIXPASA-N 1 2 459.571 5.923 50 0 JKAALO COc1ccc([C@@H](Nc2cccc[nH+]2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)cc1OC ZINC000038550660 569804932 /nfs/dbraw/zinc/80/49/32/569804932.db2.gz GRAOKSTXYAWXAE-RUZDIDTESA-N 1 2 489.597 6.086 50 0 JKAALO CSc1ccc([C@@H](Nc2cccc[nH+]2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)cc1 ZINC000038550648 569804936 /nfs/dbraw/zinc/80/49/36/569804936.db2.gz RFCCIQRWSULTMU-XMMPIXPASA-N 1 2 475.639 6.791 50 0 JKAALO O=C(Nc1sc2c(c1[C@H](Nc1cccc[nH+]1)c1ccc(C(F)(F)F)cc1)CCCC2)c1ccco1 ZINC000038550636 569805030 /nfs/dbraw/zinc/80/50/30/569805030.db2.gz VPVNLDVJCBATIP-HSZRJFAPSA-N 1 2 497.542 7.088 50 0 JKAALO Cc1onc(-c2ccccc2Cl)c1C(=O)NCC1CCC(c2[nH+]c3ccccc3n2C)CC1 ZINC000038671783 569806186 /nfs/dbraw/zinc/80/61/86/569806186.db2.gz WIPKNDZXLRPBPC-UHFFFAOYSA-N 1 2 462.981 5.894 50 0 JKAALO O=C(C[N@H+]1Cc2ccccc2O[C@@H](c2ccsc2)C1)N1CCCC[C@@H]1c1nc2cc(F)ccc2[nH]1 ZINC000039500326 569810180 /nfs/dbraw/zinc/81/01/80/569810180.db2.gz ACQBQMCFXOWWJF-ILBGXUMGSA-N 1 2 490.604 5.453 50 0 JKAALO O=C(C[N@@H+]1Cc2ccccc2O[C@@H](c2ccsc2)C1)N1CCCC[C@@H]1c1nc2cc(F)ccc2[nH]1 ZINC000039500326 569810181 /nfs/dbraw/zinc/81/01/81/569810181.db2.gz ACQBQMCFXOWWJF-ILBGXUMGSA-N 1 2 490.604 5.453 50 0 JKAALO Cc1cc2[nH+]c(Cc3ccc(F)cc3)n(Cc3ccc(C(=O)NCc4ccncc4)cc3)c2cc1C ZINC000040387513 569824459 /nfs/dbraw/zinc/82/44/59/569824459.db2.gz VDCQNVOXXYPRDC-UHFFFAOYSA-N 1 2 478.571 5.756 50 0 JKAALO C[C@@H]1CCC[C@H](NC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)[C@H]1C ZINC000103665648 569836944 /nfs/dbraw/zinc/83/69/44/569836944.db2.gz TVRZFFOZEAJNDA-NMMYMHLASA-N 1 2 462.613 5.381 50 0 JKAALO C[N@@H+]1C[C@H](c2ccc(Cl)c(Cl)c2)[C@@]2(COc3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12 ZINC000044699047 569838759 /nfs/dbraw/zinc/83/87/59/569838759.db2.gz BTWLIFRLOVAGRN-IHMJZKOGSA-N 1 2 479.363 5.132 50 0 JKAALO C[N@H+]1C[C@H](c2ccc(Cl)c(Cl)c2)[C@@]2(COc3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12 ZINC000044699047 569838761 /nfs/dbraw/zinc/83/87/61/569838761.db2.gz BTWLIFRLOVAGRN-IHMJZKOGSA-N 1 2 479.363 5.132 50 0 JKAALO S=c1n(C[N@@H+](Cc2ccccc2)C[C@@H]2CCCO2)nc(-c2ccncc2)n1-c1ccccc1 ZINC000048340427 569845790 /nfs/dbraw/zinc/84/57/90/569845790.db2.gz FGABWJRAHAIMIF-DEOSSOPVSA-N 1 2 457.603 5.104 50 0 JKAALO S=c1n(C[N@H+](Cc2ccccc2)C[C@@H]2CCCO2)nc(-c2ccncc2)n1-c1ccccc1 ZINC000048340427 569845791 /nfs/dbraw/zinc/84/57/91/569845791.db2.gz FGABWJRAHAIMIF-DEOSSOPVSA-N 1 2 457.603 5.104 50 0 JKAALO S=c1n(C[N@@H+](Cc2ccccc2)C[C@H]2CCCO2)nc(-c2ccncc2)n1-c1ccccc1 ZINC000048340430 569845794 /nfs/dbraw/zinc/84/57/94/569845794.db2.gz FGABWJRAHAIMIF-XMMPIXPASA-N 1 2 457.603 5.104 50 0 JKAALO S=c1n(C[N@H+](Cc2ccccc2)C[C@H]2CCCO2)nc(-c2ccncc2)n1-c1ccccc1 ZINC000048340430 569845795 /nfs/dbraw/zinc/84/57/95/569845795.db2.gz FGABWJRAHAIMIF-XMMPIXPASA-N 1 2 457.603 5.104 50 0 JKAALO COc1cccc(C[N@H+](Cc2nc(C(=O)N[C@H](C)c3ccccc3)co2)[C@H](C)c2ccccc2)c1 ZINC000104966795 569847833 /nfs/dbraw/zinc/84/78/33/569847833.db2.gz BSXQSCGZYRBJTC-FGZHOGPDSA-N 1 2 469.585 5.938 50 0 JKAALO COc1cccc(C[N@@H+](Cc2nc(C(=O)N[C@H](C)c3ccccc3)co2)[C@H](C)c2ccccc2)c1 ZINC000104966795 569847834 /nfs/dbraw/zinc/84/78/34/569847834.db2.gz BSXQSCGZYRBJTC-FGZHOGPDSA-N 1 2 469.585 5.938 50 0 JKAALO O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1ccc(SCc2ccc(Cl)cc2Cl)cc1 ZINC000052537754 569852328 /nfs/dbraw/zinc/85/23/28/569852328.db2.gz DTFIIHMVVKUTNL-UHFFFAOYSA-N 1 2 486.468 6.046 50 0 JKAALO COc1cccc(-c2nc3ccc(-c4cc(C)ccc4C)cn3c2C[NH+]2CCN(C(=O)C(C)C)CC2)c1 ZINC000106910294 569855854 /nfs/dbraw/zinc/85/58/54/569855854.db2.gz DSVAJIIFTJOJOE-UHFFFAOYSA-N 1 2 496.655 5.594 50 0 JKAALO CCc1[nH+]c(C(C)C)nc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1Cc1cccc(C)c1 ZINC000106936861 569855894 /nfs/dbraw/zinc/85/58/94/569855894.db2.gz DGLJEGSYDRQYFQ-UHFFFAOYSA-N 1 2 460.597 5.163 50 0 JKAALO CC[NH+](CC)c1ccc(N2C(C(C)=O)=NN(c3ccc(Cl)cc3)[C@@H]2c2ccc3c(c2)OCO3)cc1 ZINC000108806963 569859610 /nfs/dbraw/zinc/85/96/10/569859610.db2.gz GKLOMAOFGHLFML-HHHXNRCGSA-N 1 2 490.991 5.843 50 0 JKAALO Cc1ccc(N(CCC[NH+]2Cc3cccc4cccc(c43)C2)C(=O)/C=C\c2ccccc2)c(C)c1 ZINC000211075570 569876112 /nfs/dbraw/zinc/87/61/12/569876112.db2.gz URXFHTSCDXSFSZ-VLGSPTGOSA-N 1 2 460.621 6.909 50 0 JKAALO COc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C(=O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000226075075 570036059 /nfs/dbraw/zinc/03/60/59/570036059.db2.gz XZFCCYUBVDNNQY-SFHVURJKSA-N 1 2 475.555 5.155 50 0 JKAALO C[C@H](c1nnc(SCC(=O)N2CCC[C@@H]3CCCC[C@H]32)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000229989869 570043214 /nfs/dbraw/zinc/04/32/14/570043214.db2.gz SWDRYKIBCUYQLM-ZRCGQRJVSA-N 1 2 485.673 5.227 50 0 JKAALO O=C(C[N@H+]1Cc2ccccc2O[C@@H](c2ccccc2F)C1)N1CCC[C@H]1c1nc2cc(F)ccc2[nH]1 ZINC000230022501 570043498 /nfs/dbraw/zinc/04/34/98/570043498.db2.gz QMVAWGWAQABMGF-AZGAKELHSA-N 1 2 488.538 5.141 50 0 JKAALO O=C(C[N@@H+]1Cc2ccccc2O[C@@H](c2ccccc2F)C1)N1CCC[C@H]1c1nc2cc(F)ccc2[nH]1 ZINC000230022501 570043499 /nfs/dbraw/zinc/04/34/99/570043499.db2.gz QMVAWGWAQABMGF-AZGAKELHSA-N 1 2 488.538 5.141 50 0 JKAALO O=C(NC[C@H](c1cccc(C(F)(F)F)c1)[NH+]1CCCC1)c1cc(=O)c2cc(Cl)ccc2o1 ZINC000238899373 570047318 /nfs/dbraw/zinc/04/73/18/570047318.db2.gz GBDUPSDITBFKLW-GOSISDBHSA-N 1 2 464.871 5.032 50 0 JKAALO O=C1C2[C@H](c3ccccc3)N(C[N@@H+]3[C@@H](c4ccccc4)[C@@H]1[C@H]3c1ccccc1)[C@H]2c1ccccc1 ZINC000239306255 570050502 /nfs/dbraw/zinc/05/05/02/570050502.db2.gz GQEOESVBSCGECK-FGDOCSQISA-N 1 2 456.589 6.355 50 0 JKAALO O=C1C2[C@H](c3ccccc3)N(C[N@H+]3[C@@H](c4ccccc4)[C@@H]1[C@H]3c1ccccc1)[C@H]2c1ccccc1 ZINC000239306255 570050504 /nfs/dbraw/zinc/05/05/04/570050504.db2.gz GQEOESVBSCGECK-FGDOCSQISA-N 1 2 456.589 6.355 50 0 JKAALO O=C1C2[C@H](c3ccccc3)[NH+](CN3[C@@H](c4ccccc4)[C@@H]1[C@H]3c1ccccc1)[C@H]2c1ccccc1 ZINC000239306255 570050506 /nfs/dbraw/zinc/05/05/06/570050506.db2.gz GQEOESVBSCGECK-FGDOCSQISA-N 1 2 456.589 6.355 50 0 JKAALO COc1ccc([C@@H]2CCC[N@@H+]2CC(=O)N2CCc3sccc3[C@H]2c2cccs2)c(OC)c1 ZINC000241634600 570053309 /nfs/dbraw/zinc/05/33/09/570053309.db2.gz PNRVGKMHCGSUKM-CPJSRVTESA-N 1 2 468.644 5.138 50 0 JKAALO COc1ccc([C@@H]2CCC[N@H+]2CC(=O)N2CCc3sccc3[C@H]2c2cccs2)c(OC)c1 ZINC000241634600 570053310 /nfs/dbraw/zinc/05/33/10/570053310.db2.gz PNRVGKMHCGSUKM-CPJSRVTESA-N 1 2 468.644 5.138 50 0 JKAALO Cc1ccccc1OC[C@@H](O)C[N@@H+]1CCn2c3ccc(C4CCCCC4)cc3c3c2[C@H]1CCC3 ZINC000245239421 570057754 /nfs/dbraw/zinc/05/77/54/570057754.db2.gz ISIWOFICMJUWIO-RBJSKKJNSA-N 1 2 458.646 6.130 50 0 JKAALO Cc1ccccc1OC[C@@H](O)C[N@H+]1CCn2c3ccc(C4CCCCC4)cc3c3c2[C@H]1CCC3 ZINC000245239421 570057756 /nfs/dbraw/zinc/05/77/56/570057756.db2.gz ISIWOFICMJUWIO-RBJSKKJNSA-N 1 2 458.646 6.130 50 0 JKAALO CCCC[C@H](CC)C(=O)N1CCN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)C[C@H]1C ZINC000245326611 570064974 /nfs/dbraw/zinc/06/49/74/570064974.db2.gz GKCCLEOGMZHULV-PBDKAQRYSA-N 1 2 499.696 5.110 50 0 JKAALO CCCC[C@H](CC)C(=O)N1CCN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)C[C@H]1C ZINC000245326611 570064975 /nfs/dbraw/zinc/06/49/75/570064975.db2.gz GKCCLEOGMZHULV-PBDKAQRYSA-N 1 2 499.696 5.110 50 0 JKAALO C[C@H](c1ccccc1)[N@H+](Cc1nc(C(=O)NC[C@H]2CCCO2)co1)Cc1cccc(C(F)(F)F)c1 ZINC000245330629 570066919 /nfs/dbraw/zinc/06/69/19/570066919.db2.gz ZQELLRRCSZWSJP-XMSQKQJNSA-N 1 2 487.522 5.366 50 0 JKAALO C[C@H](c1ccccc1)[N@@H+](Cc1nc(C(=O)NC[C@H]2CCCO2)co1)Cc1cccc(C(F)(F)F)c1 ZINC000245330629 570066922 /nfs/dbraw/zinc/06/69/22/570066922.db2.gz ZQELLRRCSZWSJP-XMSQKQJNSA-N 1 2 487.522 5.366 50 0 JKAALO CC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12Cc1ccc(Cl)cc1N1CCN(c3cccc[nH+]3)C[C@H]12 ZINC000248045735 570073252 /nfs/dbraw/zinc/07/32/52/570073252.db2.gz VHKHRXDZAJCZSX-JYFHCDHNSA-N 1 2 492.410 5.049 50 0 JKAALO COc1ccc(OC)c([C@H]2CCCN2C(=O)C[N@@H+]2CCCC[C@H]2c2nc3ccccc3s2)c1 ZINC000248185245 570076157 /nfs/dbraw/zinc/07/61/57/570076157.db2.gz GZMNIZAQOGPEFP-YADHBBJMSA-N 1 2 465.619 5.204 50 0 JKAALO COc1ccc(OC)c([C@H]2CCCN2C(=O)C[N@H+]2CCCC[C@H]2c2nc3ccccc3s2)c1 ZINC000248185245 570076158 /nfs/dbraw/zinc/07/61/58/570076158.db2.gz GZMNIZAQOGPEFP-YADHBBJMSA-N 1 2 465.619 5.204 50 0 JKAALO Fc1ccc(-c2nn(C[N@@H+](Cc3ccccc3)C[C@H]3CCCO3)c(=S)n2C[C@H]2CCCO2)cc1 ZINC000252452471 570080885 /nfs/dbraw/zinc/08/08/85/570080885.db2.gz KLTQLKILHXWHTK-DNQXCXABSA-N 1 2 482.625 5.038 50 0 JKAALO Fc1ccc(-c2nn(C[N@H+](Cc3ccccc3)C[C@H]3CCCO3)c(=S)n2C[C@H]2CCCO2)cc1 ZINC000252452471 570080887 /nfs/dbraw/zinc/08/08/87/570080887.db2.gz KLTQLKILHXWHTK-DNQXCXABSA-N 1 2 482.625 5.038 50 0 JKAALO CC(=O)[C@@H]1[C@H](C)C[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CC[NH+]5CCOCC5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253503840 570102652 /nfs/dbraw/zinc/10/26/52/570102652.db2.gz AGJMWDANXUULDD-GYMVPFGZSA-N 1 2 471.682 5.035 50 0 biogenic JKAALO Cc1ccc2[nH]c(CC[C@H](C)[C@@H]3CC[C@@H]4[C@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@@H]5C[C@@H](O)[C@]43C)[nH+]c2c1 ZINC000253532442 570103196 /nfs/dbraw/zinc/10/31/96/570103196.db2.gz 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CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3[nH+]c4ccccc4n32)cc1OC ZINC000001068756 194015280 /nfs/dbraw/zinc/01/52/80/194015280.db2.gz AAMPFGQYKHMLLY-VWLOTQADSA-N 1 2 454.530 5.371 50 0 JKAALO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccc(Br)cc2)c(C)c1 ZINC000001068865 194015402 /nfs/dbraw/zinc/01/54/02/194015402.db2.gz RRYBPSUYSJJJIB-DEOSSOPVSA-N 1 2 487.401 6.343 50 0 JKAALO CCOc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3[nH+]c4ccccc4n32)cc1OC ZINC000001080499 194020223 /nfs/dbraw/zinc/02/02/23/194020223.db2.gz PRDPRUUQNLSJHF-HHHXNRCGSA-N 1 2 482.584 5.988 50 0 JKAALO CCOc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000001080501 194020299 /nfs/dbraw/zinc/02/02/99/194020299.db2.gz WJPSDRUZNJETPO-AREMUKBSSA-N 1 2 452.558 5.979 50 0 JKAALO CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc3oc4ccccc4c3c2)n2c3ccccc3[nH+]c2N1 ZINC000001428259 194119534 /nfs/dbraw/zinc/11/95/34/194119534.db2.gz IRAPWQGQIYWINF-NDEPHWFRSA-N 1 2 470.532 6.863 50 0 JKAALO COc1cc2[nH+]ccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1OC ZINC000001490414 194126002 /nfs/dbraw/zinc/12/60/02/194126002.db2.gz LFKQSJNCVRGFCC-UHFFFAOYSA-N 1 2 469.419 6.106 50 0 in-vitro JKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)c3ccc(F)cc3)c2cc1OC ZINC000001440038 194120891 /nfs/dbraw/zinc/12/08/91/194120891.db2.gz WFRRYCNIPMWKJP-UHFFFAOYSA-N 1 2 476.504 5.251 50 0 biogenic,in-vitro JKAALO CCOC(=O)c1c[nH+]c2ccc(OCC)cc2c1Nc1ccc(OCc2ccccc2Cl)cc1 ZINC000001774718 194137852 /nfs/dbraw/zinc/13/78/52/194137852.db2.gz YEJXJAUTVNNZCH-UHFFFAOYSA-N 1 2 476.960 6.786 50 0 JKAALO CCOC(=O)c1c[nH+]c2ccc(OCC)cc2c1Nc1ccc(I)cc1 ZINC000001774716 194137959 /nfs/dbraw/zinc/13/79/59/194137959.db2.gz OZJOZCXIWDEUJE-UHFFFAOYSA-N 1 2 462.287 5.158 50 0 JKAALO Cc1c(C(=O)Nc2ccc(F)c(Cl)c2)sc2nc(C)nc(N3CCN(c4cccc[nH+]4)CC3)c12 ZINC000002911825 194169146 /nfs/dbraw/zinc/16/91/46/194169146.db2.gz FCLTZNWYJPLWRY-UHFFFAOYSA-N 1 2 496.999 5.075 50 0 JKAALO CCOc1ccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(C)c(Cl)c2)cc1 ZINC000002974964 194190640 /nfs/dbraw/zinc/19/06/40/194190640.db2.gz KEYIMPZWPABYOD-UHFFFAOYSA-N 1 2 454.961 7.192 50 0 JKAALO CN(C)c1ccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(C(F)(F)F)c2)cc1 ZINC000002975016 194190652 /nfs/dbraw/zinc/19/06/52/194190652.db2.gz MABYUGVYODFUAR-UHFFFAOYSA-N 1 2 473.502 6.916 50 0 JKAALO COc1ccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)cc1Cl ZINC000002974934 194190739 /nfs/dbraw/zinc/19/07/39/194190739.db2.gz OOGRVPJCJYQYBP-UHFFFAOYSA-N 1 2 461.352 7.147 50 0 JKAALO CCCC[N@H+](CCCNC(=O)c1cc(-c2ccc(C)c(C)c2)nc2ccccc21)c1ccccc1 ZINC000003046063 194216588 /nfs/dbraw/zinc/21/65/88/194216588.db2.gz HEWZMMVBWDTIMW-UHFFFAOYSA-N 1 2 465.641 6.945 50 0 JKAALO CCCC[N@@H+](CCCNC(=O)c1cc(-c2ccc(C)c(C)c2)nc2ccccc21)c1ccccc1 ZINC000003046063 194216591 /nfs/dbraw/zinc/21/65/91/194216591.db2.gz HEWZMMVBWDTIMW-UHFFFAOYSA-N 1 2 465.641 6.945 50 0 JKAALO CC[N@@H+](Cc1ccccc1)Cn1nc(-c2ccncc2)n(-c2cccc(Cl)c2C)c1=S ZINC000003224527 194243658 /nfs/dbraw/zinc/24/36/58/194243658.db2.gz ZLGVTQFTMUMJHK-UHFFFAOYSA-N 1 2 450.011 5.907 50 0 JKAALO CC[N@H+](Cc1ccccc1)Cn1nc(-c2ccncc2)n(-c2cccc(Cl)c2C)c1=S ZINC000003224527 194243661 /nfs/dbraw/zinc/24/36/61/194243661.db2.gz ZLGVTQFTMUMJHK-UHFFFAOYSA-N 1 2 450.011 5.907 50 0 JKAALO Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3nc4c(s3)C[N@H+](Cc3ccccc3)CC4)cc12 ZINC000003242149 194248844 /nfs/dbraw/zinc/24/88/44/194248844.db2.gz XSOPHUWDCPWUPL-UHFFFAOYSA-N 1 2 485.638 5.663 50 0 JKAALO Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3nc4c(s3)C[N@@H+](Cc3ccccc3)CC4)cc12 ZINC000003242149 194248846 /nfs/dbraw/zinc/24/88/46/194248846.db2.gz XSOPHUWDCPWUPL-UHFFFAOYSA-N 1 2 485.638 5.663 50 0 JKAALO COc1ccc(CC[N@H+](C)Cn2nc(-c3ccccc3)n(-c3ccc(F)cc3)c2=S)cc1OC ZINC000003263369 194255944 /nfs/dbraw/zinc/25/59/44/194255944.db2.gz VAUUUNOQIQWWGD-UHFFFAOYSA-N 1 2 478.593 5.359 50 0 JKAALO COc1ccc(CC[N@@H+](C)Cn2nc(-c3ccccc3)n(-c3ccc(F)cc3)c2=S)cc1OC ZINC000003263369 194255946 /nfs/dbraw/zinc/25/59/46/194255946.db2.gz VAUUUNOQIQWWGD-UHFFFAOYSA-N 1 2 478.593 5.359 50 0 JKAALO O=C(Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2)c1cc(-c2ccco2)nc2ccccc21 ZINC000003273685 194259336 /nfs/dbraw/zinc/25/93/36/194259336.db2.gz DKADOESDVPJNEL-UHFFFAOYSA-N 1 2 466.566 5.762 50 0 JKAALO O=C(Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2)c1cc(-c2ccco2)nc2ccccc21 ZINC000003273685 194259339 /nfs/dbraw/zinc/25/93/39/194259339.db2.gz DKADOESDVPJNEL-UHFFFAOYSA-N 1 2 466.566 5.762 50 0 JKAALO C[N@@H+](Cc1ccccc1)Cn1nc(Cn2cnc3ccccc32)n(-c2ccccc2Cl)c1=S ZINC000003343534 194291835 /nfs/dbraw/zinc/29/18/35/194291835.db2.gz YUKGRZGMQNYXEH-UHFFFAOYSA-N 1 2 475.021 5.544 50 0 JKAALO C[N@H+](Cc1ccccc1)Cn1nc(Cn2cnc3ccccc32)n(-c2ccccc2Cl)c1=S ZINC000003343534 194291838 /nfs/dbraw/zinc/29/18/38/194291838.db2.gz YUKGRZGMQNYXEH-UHFFFAOYSA-N 1 2 475.021 5.544 50 0 JKAALO c1csc(-c2nnc(Sc3nc(C[NH+]4CCCCC4)nc4sc5c(c43)CCCC5)o2)c1 ZINC000003418551 194317883 /nfs/dbraw/zinc/31/78/83/194317883.db2.gz WGUKYWOWYZNOBK-UHFFFAOYSA-N 1 2 469.661 5.819 50 0 JKAALO CCCCn1c(Sc2ncnc3scc(-c4ccc(C)cc4)c32)nnc1[C@@H](CC)[NH+](C)C ZINC000003438579 194324640 /nfs/dbraw/zinc/32/46/40/194324640.db2.gz JMSCSGMRLOZMHZ-LJQANCHMSA-N 1 2 466.680 6.222 50 0 JKAALO COc1ccc(Cc2nc3sc4c(c3c(Oc3ccc(-n5cc[nH+]c5)cc3)n2)CCC4)cc1OC ZINC000003486558 194332344 /nfs/dbraw/zinc/33/23/44/194332344.db2.gz LADQAQAMCYPJTH-UHFFFAOYSA-N 1 2 484.581 5.766 50 0 JKAALO CC[C@H](c1nnc(SCC(=O)Nc2c(Cl)ccc(C)c2Cl)n1Cc1ccccc1)[NH+](C)C ZINC000003551362 194336902 /nfs/dbraw/zinc/33/69/02/194336902.db2.gz BPVSWHMDMSRQAQ-GOSISDBHSA-N 1 2 492.476 5.685 50 0 JKAALO CC[C@H](c1nnc(S[C@@H](C)C(=O)Nc2cc(Cl)ccc2Cl)n1Cc1ccccc1)[NH+](C)C ZINC000003552222 194337098 /nfs/dbraw/zinc/33/70/98/194337098.db2.gz GLQYAJWGCYXPBL-MGPUTAFESA-N 1 2 492.476 5.765 50 0 JKAALO CC[C@@H](c1nnc(S[C@H](C)C(=O)Nc2cc(Cl)ccc2Cl)n1Cc1ccccc1)[NH+](C)C ZINC000003552224 194337153 /nfs/dbraw/zinc/33/71/53/194337153.db2.gz GLQYAJWGCYXPBL-QRWLVFNGSA-N 1 2 492.476 5.765 50 0 JKAALO Cc1[nH]c2ccccc2c1C(=O)CSc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1 ZINC000003552144 194337166 /nfs/dbraw/zinc/33/71/66/194337166.db2.gz ZMKTUCKIKIVIKC-OAHLLOKOSA-N 1 2 453.999 5.308 50 0 JKAALO COc1ccccc1-n1cc(-c2ccccc2)c2c1nc[nH+]c2SCC(=O)c1ccccc1 ZINC000003658732 194354393 /nfs/dbraw/zinc/35/43/93/194354393.db2.gz UQODBRMCRVJVLV-UHFFFAOYSA-N 1 2 451.551 6.071 50 0 JKAALO COc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3SCc2c(F)cccc2Cl)cc1 ZINC000003658747 194354407 /nfs/dbraw/zinc/35/44/07/194354407.db2.gz LVAKPMBBELNSOS-UHFFFAOYSA-N 1 2 475.976 7.181 50 0 JKAALO O=C(c1cc(Sc2ccc(Cl)cc2)nc2ccccc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000003658369 194354433 /nfs/dbraw/zinc/35/44/33/194354433.db2.gz VCFDDMDCUYCDGJ-UHFFFAOYSA-N 1 2 460.990 5.397 50 0 JKAALO CCOC(=O)[C@H](CC)Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(OCC)cc1 ZINC000003658782 194354481 /nfs/dbraw/zinc/35/44/81/194354481.db2.gz BQDGINPYCJAACB-QFIPXVFZSA-N 1 2 461.587 5.920 50 0 JKAALO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3SCc2ccccc2Cl)cc1 ZINC000003658776 194354563 /nfs/dbraw/zinc/35/45/63/194354563.db2.gz WDVGJBAGKIFACR-UHFFFAOYSA-N 1 2 472.013 7.432 50 0 JKAALO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3SCc2cccc(F)c2)cc1 ZINC000003660260 194354836 /nfs/dbraw/zinc/35/48/36/194354836.db2.gz YDAUCYOKKULAHP-UHFFFAOYSA-N 1 2 455.558 6.918 50 0 JKAALO Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)c3cc(-c4cccs4)nc4ccccc43)cc12 ZINC000003649617 194349402 /nfs/dbraw/zinc/34/94/02/194349402.db2.gz MURHFWXVAOACGT-UHFFFAOYSA-N 1 2 478.621 7.063 50 0 JKAALO CCCCc1ccc(C(=O)Nc2ccc3[nH+]c(N4CCN(c5ncccn5)CC4)cc(C)c3c2)cc1 ZINC000003649986 194349560 /nfs/dbraw/zinc/34/95/60/194349560.db2.gz DDFFBPSYQFOQII-UHFFFAOYSA-N 1 2 480.616 5.255 50 0 JKAALO Cc1cc(N2CCN(c3ncccn3)CC2)[nH+]c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc12 ZINC000003649977 194349644 /nfs/dbraw/zinc/34/96/44/194349644.db2.gz XHWXZBPDJXRNCH-UHFFFAOYSA-N 1 2 480.616 5.210 50 0 JKAALO O=C(C[NH+]1CCN(c2ccccn2)CC1)Nc1ccc(SCc2ccc(Cl)cc2Cl)cc1 ZINC000004489088 194390839 /nfs/dbraw/zinc/39/08/39/194390839.db2.gz QDFGFXVNZQXTMY-UHFFFAOYSA-N 1 2 487.456 5.441 50 0 JKAALO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccccc2OC(F)F)c(C)c1 ZINC000004786449 194398552 /nfs/dbraw/zinc/39/85/52/194398552.db2.gz GZDOYIIQNSKNLT-DEOSSOPVSA-N 1 2 474.511 6.182 50 0 JKAALO COc1ccccc1NC(=O)C1=C(C)Nc2[nH+]c3ccccc3n2[C@@H]1c1c(F)cccc1Cl ZINC000004786583 194398611 /nfs/dbraw/zinc/39/86/11/194398611.db2.gz CCHNIRBJKJRDAA-QHCPKHFHSA-N 1 2 462.912 5.765 50 0 JKAALO COc1ccccc1NC(=O)C1=C(C)Nc2[nH+]c3ccccc3n2[C@H]1c1cccc(Br)c1 ZINC000004786532 194398698 /nfs/dbraw/zinc/39/86/98/194398698.db2.gz IQTZOUQBVDFPNG-QHCPKHFHSA-N 1 2 489.373 5.735 50 0 JKAALO COc1cc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3[nH+]c4ccccc4n32)cc(OC)c1OC ZINC000004787103 194399016 /nfs/dbraw/zinc/39/90/16/194399016.db2.gz BWQNRLYXWQHKBS-SANMLTNESA-N 1 2 498.583 5.607 50 0 JKAALO C[C@H](NC(=O)c1ccccc1SCC(=O)N1CCc2ccccc21)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009223091 194608715 /nfs/dbraw/zinc/60/87/15/194608715.db2.gz DEULQPQHNYSPFU-FQEVSTJZSA-N 1 2 482.609 5.045 50 0 JKAALO CC1=C(C(=O)N2CCN(c3ccccc3)CC2)[C@@H](c2cccc(Cl)c2)n2c3ccccc3[nH+]c2N1 ZINC000009288215 194663407 /nfs/dbraw/zinc/66/34/07/194663407.db2.gz XITMMFRPYKMTPQ-AREMUKBSSA-N 1 2 484.003 5.327 50 0 JKAALO C[C@H](c1nnc(SCC(=O)N[C@@H](C)c2ccc(Cl)c(Cl)c2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000009847508 194991486 /nfs/dbraw/zinc/99/14/86/194991486.db2.gz LTABCMXZUGFXDF-UONOGXRCSA-N 1 2 496.439 5.305 50 0 JKAALO O=C(CSc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)Nc1c(Cl)cccc1C(F)(F)F ZINC000009876104 195008587 /nfs/dbraw/zinc/00/85/87/195008587.db2.gz IUMZGNZXSHFHAM-UHFFFAOYSA-N 1 2 495.958 5.266 50 0 JKAALO C[C@H](Sc1nnc(C[NH+]2CCCCC2)n1-c1ccccc1)C(=O)Nc1ccccc1-c1ccccc1 ZINC000009877349 195009054 /nfs/dbraw/zinc/00/90/54/195009054.db2.gz CLWQLNIIWXVFOA-QFIPXVFZSA-N 1 2 497.668 6.040 50 0 JKAALO Cc1ccc2c(CSc3nnc(C[NH+]4CCCCC4)n3-c3ccc(F)cc3)cc(=O)oc2c1 ZINC000009881227 195009285 /nfs/dbraw/zinc/00/92/85/195009285.db2.gz SCJFBGRRENTOBZ-UHFFFAOYSA-N 1 2 464.566 5.099 50 0 JKAALO O=C(CSc1nnc(C[NH+]2CCCCC2)n1-c1ccccc1)NC(c1ccccc1)c1ccccc1 ZINC000009878416 195009311 /nfs/dbraw/zinc/00/93/11/195009311.db2.gz VSPOBXNLNIKBNE-UHFFFAOYSA-N 1 2 497.668 5.251 50 0 JKAALO Cc1[nH+]c2ccccc2n1CCc1nc2c3ccccc3nc(NCCc3ccc(Cl)cc3)n2n1 ZINC000009882072 195009563 /nfs/dbraw/zinc/00/95/63/195009563.db2.gz GTXIDRAAFWPXAH-UHFFFAOYSA-N 1 2 481.991 5.486 50 0 JKAALO C[C@@H](Sc1nnc(C[NH+]2CCCCC2)n1-c1ccc(F)cc1)C(=O)N[C@@H]1CCCc2ccccc21 ZINC000009881629 195009591 /nfs/dbraw/zinc/00/95/91/195009591.db2.gz KGJJDAPPUFYYTA-NTKDMRAZSA-N 1 2 493.652 5.067 50 0 JKAALO COc1ccccc1-c1nc(CSc2nnc(C[NH+]3CCCCC3)n2-c2ccc(F)cc2)cs1 ZINC000009882016 195009655 /nfs/dbraw/zinc/00/96/55/195009655.db2.gz UKFYEXYMPRZBPR-UHFFFAOYSA-N 1 2 495.649 5.817 50 0 JKAALO C[C@H](c1nnc(SCc2nnc(-c3ccccc3)o2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000009952435 195034604 /nfs/dbraw/zinc/03/46/04/195034604.db2.gz YTGHMDXLUWMAQJ-QGZVFWFLSA-N 1 2 464.570 5.296 50 0 JKAALO CC[C@@H](c1nnc(SCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)n1Cc1ccccc1)[NH+](C)C ZINC000012600822 195046015 /nfs/dbraw/zinc/04/60/15/195046015.db2.gz VJVASNGYROZINX-QFIPXVFZSA-N 1 2 492.649 5.018 50 0 JKAALO CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)c1ccc(-n2cc[nH+]c2)nc1 ZINC000012602664 195047979 /nfs/dbraw/zinc/04/79/79/195047979.db2.gz ONEQJZCPTFBXTA-UHFFFAOYSA-N 1 2 468.948 5.046 50 0 JKAALO COc1cc(C(=O)N[C@@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)cc(Cl)c1OCC(C)C ZINC000012603306 195048268 /nfs/dbraw/zinc/04/82/68/195048268.db2.gz JFKMHBMHNZIPKJ-HXUWFJFHSA-N 1 2 462.377 5.290 50 0 JKAALO C[C@@H](c1nnc(SCC(=O)Nc2cccc3ccccc32)n1-c1ccccc1)[NH+]1CCCCC1 ZINC000012608932 195053355 /nfs/dbraw/zinc/05/33/55/195053355.db2.gz WZMHQRKTUVTLFD-FQEVSTJZSA-N 1 2 471.630 5.698 50 0 JKAALO Cc1cc2[nH]c(C(=O)N3CC[NH+](C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)cc2c(C)c1 ZINC000012611643 195054006 /nfs/dbraw/zinc/05/40/06/195054006.db2.gz ZOUKBRNSPGZYOF-UHFFFAOYSA-N 1 2 459.540 5.610 50 0 JKAALO Cc1cccc2[nH+]c(CSc3nc4ccccc4c(=O)n3-c3cccc(C(F)(F)F)c3)cn21 ZINC000012620470 195056664 /nfs/dbraw/zinc/05/66/64/195056664.db2.gz RYJKYBJENNNWRT-UHFFFAOYSA-N 1 2 466.488 5.653 50 0 JKAALO C[C@H](Sc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)C(=O)Nc1cc(Cl)ccc1Cl ZINC000012596424 195043622 /nfs/dbraw/zinc/04/36/22/195043622.db2.gz YUSHQMULTBYKIK-HNNXBMFYSA-N 1 2 476.433 5.289 50 0 JKAALO COc1cc(/C=C/C(=O)N(C)[C@@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)ccc1OCC(C)C ZINC000012629001 195061164 /nfs/dbraw/zinc/06/11/64/195061164.db2.gz IYJHRZCLCXJHOG-ASMRFQJGSA-N 1 2 467.997 5.378 50 0 JKAALO Cc1cc(/C=C/C(=O)N(C)[C@@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)c(C)n1-c1ccnn1C(C)C ZINC000012629007 195061193 /nfs/dbraw/zinc/06/11/93/195061193.db2.gz YWPZHYALLIMAII-CJVCNUQRSA-N 1 2 491.039 5.520 50 0 JKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)CCC3CCCCC3)c2cc1OC ZINC000012661100 195080833 /nfs/dbraw/zinc/08/08/33/195080833.db2.gz NJLISRNHQBNMOE-UHFFFAOYSA-N 1 2 492.616 6.159 50 0 biogenic JKAALO CC[C@@H](c1nnc(SCc2cc3ccccc3nc2Cl)n1Cc1ccccc1)[NH+](C)C ZINC000012683191 195085027 /nfs/dbraw/zinc/08/50/27/195085027.db2.gz KNBAXBSOPCBTJO-NRFANRHFSA-N 1 2 452.027 5.833 50 0 JKAALO COc1ccc(OC)c([C@@H]2CCCN2C(=O)C[N@@H+]2CCCC[C@@H]2c2nc3ccccc3s2)c1 ZINC000012749813 195104912 /nfs/dbraw/zinc/10/49/12/195104912.db2.gz GZMNIZAQOGPEFP-FCHUYYIVSA-N 1 2 465.619 5.204 50 0 JKAALO COc1ccc(OC)c([C@@H]2CCCN2C(=O)C[N@H+]2CCCC[C@@H]2c2nc3ccccc3s2)c1 ZINC000012749813 195104913 /nfs/dbraw/zinc/10/49/13/195104913.db2.gz GZMNIZAQOGPEFP-FCHUYYIVSA-N 1 2 465.619 5.204 50 0 JKAALO CCOc1cc2c(cc1C[NH2+][C@H](C)c1nc(=O)c3c(-c4cccs4)csc3[nH]1)O[C@@H](C)C2 ZINC000012769842 195116765 /nfs/dbraw/zinc/11/67/65/195116765.db2.gz CZXNSCWUBBGTJO-UONOGXRCSA-N 1 2 467.616 5.286 50 0 JKAALO Cc1ccc(-c2cnc(-c3ccccc3C(=O)NC[C@@H](c3cccs3)[NH+]3CCOCC3)o2)cc1 ZINC000012798139 195137521 /nfs/dbraw/zinc/13/75/21/195137521.db2.gz SHRMBAXSTFBSSV-QHCPKHFHSA-N 1 2 473.598 5.182 50 0 JKAALO CCc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)N4CC[NH+](Cc5ccccc5)CC4)c3N2)cc1 ZINC000012848463 195153405 /nfs/dbraw/zinc/15/34/05/195153405.db2.gz JCKDKTYLRSZZBV-BJKOFHAPSA-N 1 2 497.565 5.064 50 0 JKAALO COc1ccc([C@@H]2[NH2+][C@H](c3ccc(OC)cc3)[C@@H](c3ccccc3)C(=O)[C@@H]2c2ccccc2)cc1 ZINC000012851107 195154794 /nfs/dbraw/zinc/15/47/94/195154794.db2.gz VSSKKPICNJFIMN-CSBHBGLHSA-N 1 2 463.577 6.226 50 0 JKAALO c1sc2nc(C[NH+]3CCCCC3)nc(Sc3nnc4ccccn43)c2c1-c1ccccc1 ZINC000012872175 195164151 /nfs/dbraw/zinc/16/41/51/195164151.db2.gz XLESRCVIBWKGRV-UHFFFAOYSA-N 1 2 458.616 5.538 50 0 JKAALO CC[C@@H](c1nnc(S[C@@H](C)c2nnc(-c3cccs3)o2)n1Cc1ccccc1)[NH+](C)C ZINC000012880095 195167938 /nfs/dbraw/zinc/16/79/38/195167938.db2.gz SSOMWNQYINETOK-RDJZCZTQSA-N 1 2 454.625 5.304 50 0 JKAALO CC[C@H](c1nnc(S[C@@H](C)c2nnc(-c3cccs3)o2)n1Cc1ccccc1)[NH+](C)C ZINC000012880086 195167996 /nfs/dbraw/zinc/16/79/96/195167996.db2.gz SSOMWNQYINETOK-DOTOQJQBSA-N 1 2 454.625 5.304 50 0 JKAALO COc1cc2c(cc1NC(=O)C[N@@H+](Cc1cccs1)C[C@@H]1CCCO1)oc1ccccc12 ZINC000012885133 195170270 /nfs/dbraw/zinc/17/02/70/195170270.db2.gz GKYGESKMPWSLSM-KRWDZBQOSA-N 1 2 450.560 5.276 50 0 JKAALO COc1cc2c(cc1NC(=O)C[N@H+](Cc1cccs1)C[C@@H]1CCCO1)oc1ccccc12 ZINC000012885133 195170272 /nfs/dbraw/zinc/17/02/72/195170272.db2.gz GKYGESKMPWSLSM-KRWDZBQOSA-N 1 2 450.560 5.276 50 0 JKAALO O=C(Nc1ccc(-n2cc[nH+]c2)c(Cl)c1)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1 ZINC000020615944 195187858 /nfs/dbraw/zinc/18/78/58/195187858.db2.gz HTHQMPJPNNMOJB-UHFFFAOYSA-N 1 2 487.894 6.197 50 0 JKAALO Cc1c2cc3c(cc2oc(=O)c1CC(=O)Nc1ccc(C[NH+]2CCOCC2)cc1)occ3C(C)(C)C ZINC000020623105 195190736 /nfs/dbraw/zinc/19/07/36/195190736.db2.gz XPGIULZETRLSCU-UHFFFAOYSA-N 1 2 488.584 5.159 50 0 JKAALO Cc1oc2cc(OCC[NH+]3C[C@H](C)O[C@@H](C)C3)ccc2c(=O)c1-c1ccc(Br)cc1 ZINC000020622855 195190844 /nfs/dbraw/zinc/19/08/44/195190844.db2.gz VJFFDXZIRBTMIZ-HOTGVXAUSA-N 1 2 472.379 5.019 50 0 JKAALO Cc1ccc(NC(=S)N(CCC[NH+]2CCOCC2)Cc2cn(C)c3ccccc23)cc1Cl ZINC000020676430 195200698 /nfs/dbraw/zinc/20/06/98/195200698.db2.gz AZZJPKWCHMITFS-UHFFFAOYSA-N 1 2 471.070 5.061 50 0 JKAALO Fc1ccccc1CN(CC[NH+]1CCOCC1)C(=S)Nc1ccc(Oc2ccccc2)cc1 ZINC000020678828 195203142 /nfs/dbraw/zinc/20/31/42/195203142.db2.gz CFCQQCOBPPTXKZ-UHFFFAOYSA-N 1 2 465.594 5.149 50 0 JKAALO O=C(C[N@@H+]1CCC[C@H]1c1nc2ccccc2s1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 ZINC000020686674 195205206 /nfs/dbraw/zinc/20/52/06/195205206.db2.gz ZSFZLOGYCIJBGY-NRFANRHFSA-N 1 2 491.638 5.499 50 0 JKAALO O=C(C[N@H+]1CCC[C@H]1c1nc2ccccc2s1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 ZINC000020686674 195205210 /nfs/dbraw/zinc/20/52/10/195205210.db2.gz ZSFZLOGYCIJBGY-NRFANRHFSA-N 1 2 491.638 5.499 50 0 JKAALO C[C@H](c1cc2ccccc2o1)N(CCC[NH+]1CCOCC1)C(=S)Nc1cccc(C(F)(F)F)c1 ZINC000020729188 195209122 /nfs/dbraw/zinc/20/91/22/195209122.db2.gz CSUONFYRGMZCEI-GOSISDBHSA-N 1 2 491.579 5.934 50 0 JKAALO CCc1ccc(NC(=S)N(CCC[NH+]2CCOCC2)[C@@H](C)c2cc3ccccc3o2)cc1 ZINC000020729164 195209262 /nfs/dbraw/zinc/20/92/62/195209262.db2.gz AGTVLUPHFGRNAV-FQEVSTJZSA-N 1 2 451.636 5.478 50 0 JKAALO COc1cccc2cc([C@@H](C)N(CCC[NH+]3CCOCC3)C(=O)Nc3ccc(Cl)cc3)oc21 ZINC000020730723 195209946 /nfs/dbraw/zinc/20/99/46/195209946.db2.gz FJMOGFANZMUVGS-GOSISDBHSA-N 1 2 471.985 5.412 50 0 JKAALO CSc1cccc(C(=O)N(CCC[NH+]2CCOCC2)c2nc3c(cc(Cl)cc3C)s2)c1 ZINC000020801509 195227091 /nfs/dbraw/zinc/22/70/91/195227091.db2.gz LQRRUFQNWLCVJQ-UHFFFAOYSA-N 1 2 476.067 5.349 50 0 JKAALO C[N@@H+]1CCc2c(sc3nc(SCC(=O)c4ccc(Cl)cc4)n(C4CCCCC4)c(=O)c32)C1 ZINC000020827056 195229572 /nfs/dbraw/zinc/22/95/72/195229572.db2.gz HXCITUWDOBMSKX-UHFFFAOYSA-N 1 2 488.078 5.580 50 0 JKAALO C[N@H+]1CCc2c(sc3nc(SCC(=O)c4ccc(Cl)cc4)n(C4CCCCC4)c(=O)c32)C1 ZINC000020827056 195229573 /nfs/dbraw/zinc/22/95/73/195229573.db2.gz HXCITUWDOBMSKX-UHFFFAOYSA-N 1 2 488.078 5.580 50 0 JKAALO COC(=O)c1c2c(sc1NC(=O)c1cc3cccc(OC)c3o1)C[N@@H+](Cc1ccccc1)CC2 ZINC000020885935 195236451 /nfs/dbraw/zinc/23/64/51/195236451.db2.gz BMNFPVHLSAHNHY-UHFFFAOYSA-N 1 2 476.554 5.100 50 0 JKAALO COC(=O)c1c2c(sc1NC(=O)c1cc3cccc(OC)c3o1)C[N@H+](Cc1ccccc1)CC2 ZINC000020885935 195236454 /nfs/dbraw/zinc/23/64/54/195236454.db2.gz BMNFPVHLSAHNHY-UHFFFAOYSA-N 1 2 476.554 5.100 50 0 JKAALO CCOC(=O)C[C@@H]1c2cc(OCC)c(OCC)cc2CC[N@H+]1CC(=O)Nc1cccc2ccccc21 ZINC000020932526 195251730 /nfs/dbraw/zinc/25/17/30/195251730.db2.gz UDNSMJGOBNUAIZ-RUZDIDTESA-N 1 2 490.600 5.128 50 0 JKAALO CCOC(=O)C[C@@H]1c2cc(OCC)c(OCC)cc2CC[N@@H+]1CC(=O)Nc1cccc2ccccc21 ZINC000020932526 195251733 /nfs/dbraw/zinc/25/17/33/195251733.db2.gz UDNSMJGOBNUAIZ-RUZDIDTESA-N 1 2 490.600 5.128 50 0 JKAALO CC[N@H+](CCCNC(=O)c1ccc(NC(=O)N2CCCCc3ccccc32)cc1)c1cccc(C)c1 ZINC000020988152 195261398 /nfs/dbraw/zinc/26/13/98/195261398.db2.gz WWWJVNMDGJAKIB-UHFFFAOYSA-N 1 2 484.644 6.016 50 0 JKAALO CC[N@@H+](CCCNC(=O)c1ccc(NC(=O)N2CCCCc3ccccc32)cc1)c1cccc(C)c1 ZINC000020988152 195261402 /nfs/dbraw/zinc/26/14/02/195261402.db2.gz WWWJVNMDGJAKIB-UHFFFAOYSA-N 1 2 484.644 6.016 50 0 JKAALO CCc1cc2c(cc1S(=O)(=O)Nc1ccc([NH+](CC)CC)cc1C)[nH]c1c2C(=O)CCC1 ZINC000020990563 195262054 /nfs/dbraw/zinc/26/20/54/195262054.db2.gz XGYXRFNHHPEGGY-UHFFFAOYSA-N 1 2 453.608 5.205 50 0 JKAALO COc1ccc(OC)c(NC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3cccc(F)c3)CC2)c1 ZINC000021158900 195285878 /nfs/dbraw/zinc/28/58/78/195285878.db2.gz KTJJJUOSBXSPRS-UHFFFAOYSA-N 1 2 488.563 5.096 50 0 JKAALO CCOc1ccccc1CNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2ccc(C)cc2)CC1 ZINC000021159492 195286197 /nfs/dbraw/zinc/28/61/97/195286197.db2.gz PSVBWAJSVQAPPT-UHFFFAOYSA-N 1 2 482.628 5.325 50 0 JKAALO Cc1ccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NCc3ccc(OC(C)C)cc3)CC2)cc1 ZINC000021159510 195286302 /nfs/dbraw/zinc/28/63/02/195286302.db2.gz HSEARTOPOLZWIT-UHFFFAOYSA-N 1 2 496.655 5.713 50 0 JKAALO Cc1ccc(C)c(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)N3C[C@H](C)C[C@@H](C)C3)CC2)c1 ZINC000021159542 195286314 /nfs/dbraw/zinc/28/63/14/195286314.db2.gz QUQVYFMQBRAGLV-FGZHOGPDSA-N 1 2 458.650 5.422 50 0 JKAALO Cc1cccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NCc3ccc(Cl)cc3)CC2)c1 ZINC000021159827 195286623 /nfs/dbraw/zinc/28/66/23/195286623.db2.gz REENIDZECRHPLR-UHFFFAOYSA-N 1 2 473.020 5.579 50 0 JKAALO COc1ccccc1CNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2cc(C)ccc2C)CC1 ZINC000021159658 195286712 /nfs/dbraw/zinc/28/67/12/195286712.db2.gz BDACYWXAXGFWHE-UHFFFAOYSA-N 1 2 482.628 5.243 50 0 JKAALO CCCSCCCNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2cc(C)ccc2C)CC1 ZINC000021159776 195286798 /nfs/dbraw/zinc/28/67/98/195286798.db2.gz MTOPCAHOZSSGEP-UHFFFAOYSA-N 1 2 478.706 5.567 50 0 JKAALO Cc1cccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NCCC3=CCCCC3)CC2)c1 ZINC000021159956 195287126 /nfs/dbraw/zinc/28/71/26/195287126.db2.gz KCFDPBRRIWFXBZ-UHFFFAOYSA-N 1 2 456.634 5.616 50 0 JKAALO Cc1ccc(CNC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3ccccc3F)CC2)cc1 ZINC000021162101 195287694 /nfs/dbraw/zinc/28/76/94/195287694.db2.gz ISXALFOYHAKNIC-UHFFFAOYSA-N 1 2 456.565 5.065 50 0 JKAALO O=C(NCc1ccc(Cl)cc1)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 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CCCCCCc1ccc(C(=O)N2CCCN(c3nc(C)[nH+]c(CC)c3Cc3ccccc3)CC2)cc1 ZINC000035794816 520137656 /nfs/dbraw/zinc/13/76/56/520137656.db2.gz HJUXSDMVWXXTGG-UHFFFAOYSA-N 1 2 498.715 6.414 50 0 JKAALO CCCOc1cccc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3[nH+]c4ccccc4n32)c1 ZINC000012411368 520467122 /nfs/dbraw/zinc/46/71/22/520467122.db2.gz UOGXIFPSOIEIQW-HHHXNRCGSA-N 1 2 466.585 6.370 50 0 JKAALO CCOc1cc2c(cc1OCC)C[N@H+](Cc1nnc(-c3c(C)onc3-c3ccccc3)o1)CC2 ZINC000016418767 520797914 /nfs/dbraw/zinc/79/79/14/520797914.db2.gz OFYKVYKGESGRCR-UHFFFAOYSA-N 1 2 460.534 5.056 50 0 JKAALO CCOc1cc2c(cc1OCC)C[N@@H+](Cc1nnc(-c3c(C)onc3-c3ccccc3)o1)CC2 ZINC000016418767 520797920 /nfs/dbraw/zinc/79/79/20/520797920.db2.gz OFYKVYKGESGRCR-UHFFFAOYSA-N 1 2 460.534 5.056 50 0 JKAALO CCC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1 ZINC000036304702 520798144 /nfs/dbraw/zinc/79/81/44/520798144.db2.gz UGBJUOXIVDPOCU-XMMPIXPASA-N 1 2 459.590 6.038 50 0 JKAALO CCC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1 ZINC000036304702 520798154 /nfs/dbraw/zinc/79/81/54/520798154.db2.gz UGBJUOXIVDPOCU-XMMPIXPASA-N 1 2 459.590 6.038 50 0 JKAALO CC1=NN(c2ccc(Cl)cc2)C(=O)[C@@]12Cc1ccc(Cl)cc1N1CCN(c3cccc[nH+]3)C[C@@H]12 ZINC000033429020 520895610 /nfs/dbraw/zinc/89/56/10/520895610.db2.gz VHKHRXDZAJCZSX-BVAGGSTKSA-N 1 2 492.410 5.049 50 0 JKAALO CC[N@H+](CCCNC(=O)c1cc(Nc2ccccc2OC)nc2ccccc21)c1cccc(C)c1 ZINC000008595453 521018497 /nfs/dbraw/zinc/01/84/97/521018497.db2.gz ZEZODCNCQQSJLC-UHFFFAOYSA-N 1 2 468.601 5.942 50 0 JKAALO CC[N@@H+](CCCNC(=O)c1cc(Nc2ccccc2OC)nc2ccccc21)c1cccc(C)c1 ZINC000008595453 521018502 /nfs/dbraw/zinc/01/85/02/521018502.db2.gz ZEZODCNCQQSJLC-UHFFFAOYSA-N 1 2 468.601 5.942 50 0 JKAALO CCOc1ccc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2ccccc12 ZINC000016675749 521197335 /nfs/dbraw/zinc/19/73/35/521197335.db2.gz ZWPKECKKOLZLPM-UHFFFAOYSA-N 1 2 486.637 5.334 50 0 JKAALO CNC(=O)c1cc(Oc2ccc3[nH+]c(Nc4ccc(Cl)c(C(F)(F)F)c4)[nH]c3c2)ccn1 ZINC000016052883 521788644 /nfs/dbraw/zinc/78/86/44/521788644.db2.gz ZJLSMLDOCGOURY-UHFFFAOYSA-N 1 2 461.831 5.526 50 0 in-vivo JKAALO COc1c2c(cc3c1[C@@H](CC(=O)c1ccc(-c4ccc(Cl)cc4Cl)o1)[N@H+](C)CC3)OCO2 ZINC000020412160 521890622 /nfs/dbraw/zinc/89/06/22/521890622.db2.gz MBWGGSBRJOXDLT-QGZVFWFLSA-N 1 2 474.340 5.793 50 0 biogenic JKAALO COc1c2c(cc3c1[C@@H](CC(=O)c1ccc(-c4ccc(Cl)cc4Cl)o1)[N@@H+](C)CC3)OCO2 ZINC000020412160 521890634 /nfs/dbraw/zinc/89/06/34/521890634.db2.gz MBWGGSBRJOXDLT-QGZVFWFLSA-N 1 2 474.340 5.793 50 0 biogenic JKAALO CC[C@H](C)c1ccccc1OC[C@H](O)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022836264 522049691 /nfs/dbraw/zinc/04/96/91/522049691.db2.gz WARWMTJSACPRBM-RPLLCQBOSA-N 1 2 458.646 5.347 50 0 JKAALO CC[C@@H](C)NC(=O)c1coc(C[N@H+](Cc2ccc(C(F)(F)F)cc2)[C@@H](C)c2ccccc2)n1 ZINC000036072125 522223177 /nfs/dbraw/zinc/22/31/77/522223177.db2.gz UKJABPKAMOKQIB-MSOLQXFVSA-N 1 2 459.512 5.985 50 0 JKAALO CC[C@@H](C)NC(=O)c1coc(C[N@@H+](Cc2ccc(C(F)(F)F)cc2)[C@@H](C)c2ccccc2)n1 ZINC000036072125 522223185 /nfs/dbraw/zinc/22/31/85/522223185.db2.gz UKJABPKAMOKQIB-MSOLQXFVSA-N 1 2 459.512 5.985 50 0 JKAALO COc1cc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2cccc(F)c2)c(OC)cc1Cl ZINC000012416659 522646113 /nfs/dbraw/zinc/64/61/13/522646113.db2.gz HKYMCITYQBUPGM-DEOSSOPVSA-N 1 2 492.938 5.774 50 0 JKAALO COc1cc(OC)c(OC)cc1CNc1nc(C)c(-c2ccn(CCCc3cccc(C)[nH+]3)n2)s1 ZINC000012453854 522827885 /nfs/dbraw/zinc/82/78/85/522827885.db2.gz UJXUJIRATPBCPM-UHFFFAOYSA-N 1 2 493.633 5.289 50 0 JKAALO COc1cc(OC)c([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3[nH+]c4ccccc4n32)cc1OC ZINC000004768020 522829110 /nfs/dbraw/zinc/82/91/10/522829110.db2.gz TWQGZOGGMINQAK-HHHXNRCGSA-N 1 2 498.583 5.607 50 0 JKAALO COc1cc(OC)cc([C@@H](Nc2ncnc3scc(-c4ccc(Cl)cc4)c32)c2[nH+]ccn2C)c1 ZINC000009467088 522878512 /nfs/dbraw/zinc/87/85/12/522878512.db2.gz VHNFQYSRJOZZNC-JOCHJYFZSA-N 1 2 492.004 5.964 50 0 JKAALO CC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC ZINC000036304397 522992160 /nfs/dbraw/zinc/99/21/60/522992160.db2.gz XSAYZVBWKILLQQ-JOCHJYFZSA-N 1 2 461.562 5.348 50 0 JKAALO CC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC ZINC000036304397 522992169 /nfs/dbraw/zinc/99/21/69/522992169.db2.gz XSAYZVBWKILLQQ-JOCHJYFZSA-N 1 2 461.562 5.348 50 0 JKAALO COc1cc2c(cc1C[NH+]1CCN(c3ccc(C(C)=O)cc3)CC1)oc(C)c2-c1ccccc1 ZINC000016677712 522997839 /nfs/dbraw/zinc/99/78/39/522997839.db2.gz WZXVWZKFLXUPMU-UHFFFAOYSA-N 1 2 454.570 5.942 50 0 JKAALO CCn1c2ccccc2[nH+]c1CCc1ccccc1NS(=O)(=O)c1ccc(CC(C)C)cc1 ZINC000033275357 523186264 /nfs/dbraw/zinc/18/62/64/523186264.db2.gz ZRZJONHPDUJJPM-UHFFFAOYSA-N 1 2 461.631 5.841 50 0 JKAALO COc1ccc(Br)cc1[C@H]1Oc2ccccc2C2=C1[C@H](c1cccs1)N1NC=NC1=[NH+]2 ZINC000009487929 523509680 /nfs/dbraw/zinc/50/96/80/523509680.db2.gz TXPJAGACERLFHL-FCHUYYIVSA-N 1 2 493.386 5.323 50 0 JKAALO COCC[N@H+](Cc1ccc(C(O)(c2ccccc2)c2ccccc2)o1)Cc1ccccc1OC ZINC000036167775 523745778 /nfs/dbraw/zinc/74/57/78/523745778.db2.gz HGTXQCMMIWRWRY-UHFFFAOYSA-N 1 2 457.570 5.221 50 0 JKAALO COCC[N@@H+](Cc1ccc(C(O)(c2ccccc2)c2ccccc2)o1)Cc1ccccc1OC ZINC000036167775 523745783 /nfs/dbraw/zinc/74/57/83/523745783.db2.gz HGTXQCMMIWRWRY-UHFFFAOYSA-N 1 2 457.570 5.221 50 0 JKAALO CCc1cc(N(C)C2CCCCC2)nc(SCc2cccc(C(=O)N(C)Cc3ccccc3)c2)[nH+]1 ZINC000036038560 523787875 /nfs/dbraw/zinc/78/78/75/523787875.db2.gz SFBWCIALUHYGHJ-UHFFFAOYSA-N 1 2 488.701 6.372 50 0 JKAALO CCc1cc(N(C)C2CCCCC2)nc(SCc2ccc(C(=O)NCCc3ccccn3)cc2)[nH+]1 ZINC000036028428 523788280 /nfs/dbraw/zinc/78/82/80/523788280.db2.gz LCXKWGJFKRAPBK-UHFFFAOYSA-N 1 2 489.689 5.468 50 0 JKAALO CCc1cc(N(C)C2CCCCC2)nc(SCc2ccc(C(=O)NCc3ccco3)cc2)[nH+]1 ZINC000036028431 523788296 /nfs/dbraw/zinc/78/82/96/523788296.db2.gz ZYFPQPJRHOXNAD-UHFFFAOYSA-N 1 2 464.635 5.623 50 0 JKAALO CCc1cc(N(C)C2CCCCC2)nc(SCc2ccc(C(=O)NCc3ccccn3)cc2)[nH+]1 ZINC000036028432 523788869 /nfs/dbraw/zinc/78/88/69/523788869.db2.gz MSSBPAUOLSOPAE-UHFFFAOYSA-N 1 2 475.662 5.425 50 0 JKAALO CCc1ccc(CNC(=O)c2ccc3cc[nH+]c(N4CCN(c5ccc(F)cc5)CC4)c3c2)cc1 ZINC000065002321 523939628 /nfs/dbraw/zinc/93/96/28/523939628.db2.gz JIOLZLRXUCBWPR-UHFFFAOYSA-N 1 2 468.576 5.193 50 0 JKAALO C[N@@H+]1CCc2c(sc3c2c(=O)n(-c2cccc(Cl)c2)c2nnc(SCc4ccccc4)n32)C1 ZINC000020389659 523994390 /nfs/dbraw/zinc/99/43/90/523994390.db2.gz CVAGGUUBPNWEDW-UHFFFAOYSA-N 1 2 494.045 5.029 50 0 JKAALO C[N@H+]1CCc2c(sc3c2c(=O)n(-c2cccc(Cl)c2)c2nnc(SCc4ccccc4)n32)C1 ZINC000020389659 523994394 /nfs/dbraw/zinc/99/43/94/523994394.db2.gz CVAGGUUBPNWEDW-UHFFFAOYSA-N 1 2 494.045 5.029 50 0 JKAALO C[N@@H+]1CCc2c(sc3nc(SCc4c(Cl)cccc4Cl)n(-c4ccccc4)c(=O)c23)C1 ZINC000020391204 523996149 /nfs/dbraw/zinc/99/61/49/523996149.db2.gz VRTJLPZWBJGIOZ-UHFFFAOYSA-N 1 2 488.465 6.034 50 0 JKAALO C[N@H+]1CCc2c(sc3nc(SCc4c(Cl)cccc4Cl)n(-c4ccccc4)c(=O)c23)C1 ZINC000020391204 523996152 /nfs/dbraw/zinc/99/61/52/523996152.db2.gz VRTJLPZWBJGIOZ-UHFFFAOYSA-N 1 2 488.465 6.034 50 0 JKAALO CC[C@H](C)NC(=O)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(Cl)cc2)n1 ZINC000036064059 524001825 /nfs/dbraw/zinc/00/18/25/524001825.db2.gz NYLDCMPNXDRSHC-SFHVURJKSA-N 1 2 464.997 5.583 50 0 JKAALO CC[C@H](C)NC(=O)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(Cl)cc2)n1 ZINC000036064059 524001830 /nfs/dbraw/zinc/00/18/30/524001830.db2.gz NYLDCMPNXDRSHC-SFHVURJKSA-N 1 2 464.997 5.583 50 0 JKAALO COc1ccc(C[N@H+](C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)cc1OC ZINC000014994394 524008604 /nfs/dbraw/zinc/00/86/04/524008604.db2.gz POAYCWJBRMCJGL-UHFFFAOYSA-N 1 2 496.036 5.257 50 0 JKAALO COc1ccc(C[N@@H+](C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)cc1OC ZINC000014994394 524008606 /nfs/dbraw/zinc/00/86/06/524008606.db2.gz POAYCWJBRMCJGL-UHFFFAOYSA-N 1 2 496.036 5.257 50 0 JKAALO CCc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(NC4CCCCC4)[nH+]c(C)n3)cc2)cc1 ZINC000033326912 524016672 /nfs/dbraw/zinc/01/66/72/524016672.db2.gz RZEBDZHXWWXONW-UHFFFAOYSA-N 1 2 465.623 5.636 50 0 JKAALO CCc1ccc2oc(=O)cc(C[NH+]3CCN(Cc4nc(-c5cc(C)ccc5C)oc4C)CC3)c2c1 ZINC000033088046 524061367 /nfs/dbraw/zinc/06/13/67/524061367.db2.gz IAYWANFPBVVFOY-UHFFFAOYSA-N 1 2 471.601 5.253 50 0 JKAALO CCc1ccc2oc(=O)cc(CN3CC[NH+](Cc4nc(-c5cc(C)ccc5C)oc4C)CC3)c2c1 ZINC000033088046 524061371 /nfs/dbraw/zinc/06/13/71/524061371.db2.gz IAYWANFPBVVFOY-UHFFFAOYSA-N 1 2 471.601 5.253 50 0 JKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)C3CCCCC3)CC2)OCc2cccc(Cl)c2)c1 ZINC000022655633 524096298 /nfs/dbraw/zinc/09/62/98/524096298.db2.gz YTFOOLPFMTVBNJ-AREMUKBSSA-N 1 2 471.041 5.331 50 0 JKAALO Cc1ccc(C)c(C[N@H+](Cc2nc(C(=O)NCc3ccc(F)cc3)co2)Cc2ccccc2)c1 ZINC000036073735 524097124 /nfs/dbraw/zinc/09/71/24/524097124.db2.gz HAUODOANARXNFS-UHFFFAOYSA-N 1 2 457.549 5.563 50 0 JKAALO Cc1ccc(C)c(C[N@@H+](Cc2nc(C(=O)NCc3ccc(F)cc3)co2)Cc2ccccc2)c1 ZINC000036073735 524097132 /nfs/dbraw/zinc/09/71/32/524097132.db2.gz HAUODOANARXNFS-UHFFFAOYSA-N 1 2 457.549 5.563 50 0 JKAALO COc1ccc(Cl)cc1NC(=O)N1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2)CC1 ZINC000033106566 524234742 /nfs/dbraw/zinc/23/47/42/524234742.db2.gz UKQLMERLOXTOLI-UHFFFAOYSA-N 1 2 475.980 5.101 50 0 JKAALO COc1ccccc1-c1nc(CSc2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccccc2)CC3)c(C)o1 ZINC000033287189 524279629 /nfs/dbraw/zinc/27/96/29/524279629.db2.gz IGWLIQQAAIATOT-UHFFFAOYSA-N 1 2 474.586 5.005 50 0 JKAALO COc1ccccc1-c1nc(CSc2nc3c(c(=O)[nH]2)C[N@@H+](Cc2ccccc2)CC3)c(C)o1 ZINC000033287189 524279641 /nfs/dbraw/zinc/27/96/41/524279641.db2.gz IGWLIQQAAIATOT-UHFFFAOYSA-N 1 2 474.586 5.005 50 0 JKAALO Cc1cc(C)c(S(=O)(=O)Nc2ccc(Nc3cc(NC4CCCCC4)[nH+]c(C)n3)cc2)cc1C ZINC000033326909 524325176 /nfs/dbraw/zinc/32/51/76/524325176.db2.gz RSBWCXHHGNOADZ-UHFFFAOYSA-N 1 2 479.650 5.999 50 0 JKAALO Cc1cccc(C[N@H+](Cc2ccco2)Cc2ccc(C(O)(c3cccc(F)c3)c3cccc(F)c3)o2)c1 ZINC000036203440 524384826 /nfs/dbraw/zinc/38/48/26/524384826.db2.gz DAWPDTUYILKQTK-UHFFFAOYSA-N 1 2 499.557 6.946 50 0 JKAALO Cc1cccc(C[N@@H+](Cc2ccco2)Cc2ccc(C(O)(c3cccc(F)c3)c3cccc(F)c3)o2)c1 ZINC000036203440 524384835 /nfs/dbraw/zinc/38/48/35/524384835.db2.gz DAWPDTUYILKQTK-UHFFFAOYSA-N 1 2 499.557 6.946 50 0 JKAALO Cc1ccc(C[N@H+](C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)c(C)c1 ZINC000014995353 524398007 /nfs/dbraw/zinc/39/80/07/524398007.db2.gz YYXBWUCRRSETLP-UHFFFAOYSA-N 1 2 464.038 5.857 50 0 JKAALO Cc1ccc(C[N@@H+](C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)c(C)c1 ZINC000014995353 524398015 /nfs/dbraw/zinc/39/80/15/524398015.db2.gz YYXBWUCRRSETLP-UHFFFAOYSA-N 1 2 464.038 5.857 50 0 JKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)C3CCCCC3)CC2)c2ccc(Cl)cc2)c1 ZINC000022644803 524445506 /nfs/dbraw/zinc/44/55/06/524445506.db2.gz OVZGHEQRXCQBLF-SANMLTNESA-N 1 2 455.042 5.631 50 0 JKAALO Cc1ccc(CNC(=O)c2ccc3cc[nH+]c(N4CCN(c5ccc(Cl)cc5)CC4)c3c2)o1 ZINC000065002147 524561518 /nfs/dbraw/zinc/56/15/18/524561518.db2.gz CEAMCLYIQSWWRC-UHFFFAOYSA-N 1 2 460.965 5.046 50 0 JKAALO Cc1ccc(Cn2cc([C@@H](CC(=O)NCC[NH+]3CCOCC3)c3ccc(F)cc3)c3ccccc32)cc1 ZINC000033546222 524773605 /nfs/dbraw/zinc/77/36/05/524773605.db2.gz DEMNOPNKCRDGFG-NDEPHWFRSA-N 1 2 499.630 5.108 50 0 JKAALO C[C@H](NC(=O)COc1ccc(-c2csc3ccccc32)cc1C[NH+]1CCOCC1)c1cccs1 ZINC000014881973 524967664 /nfs/dbraw/zinc/96/76/64/524967664.db2.gz RZTWIXAAFLYXEA-IBGZPJMESA-N 1 2 492.666 5.718 50 0 JKAALO Cc1cc(N2CCC(C)CC2)[nH+]c2ccc(NC(=O)c3cc(Br)ccc3Cl)cc12 ZINC000004757615 525053888 /nfs/dbraw/zinc/05/38/88/525053888.db2.gz YZEAVOOIIBYDGY-UHFFFAOYSA-N 1 2 472.814 6.448 50 0 JKAALO C[C@@H](NC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000023563786 525070259 /nfs/dbraw/zinc/07/02/59/525070259.db2.gz AUGQSLOZEDZBOO-OAHLLOKOSA-N 1 2 477.918 5.033 50 0 JKAALO COc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3[nH+]c4ccccc4n32)c(OC)c1OC ZINC000004768011 525216170 /nfs/dbraw/zinc/21/61/70/525216170.db2.gz IUDNXIOHFCHDIZ-RUZDIDTESA-N 1 2 498.583 5.607 50 0 JKAALO C[C@H](NC(=O)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)n1)c1ccccc1 ZINC000036072195 525264372 /nfs/dbraw/zinc/26/43/72/525264372.db2.gz RJXHGKNEIHDMIF-NRFANRHFSA-N 1 2 496.586 6.031 50 0 JKAALO C[C@H](NC(=O)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)n1)c1ccccc1 ZINC000036072195 525264383 /nfs/dbraw/zinc/26/43/83/525264383.db2.gz RJXHGKNEIHDMIF-NRFANRHFSA-N 1 2 496.586 6.031 50 0 JKAALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)Nc4ccc(C)c(F)c4)cc3)nc(C)[nH+]2)cc1 ZINC000033326709 525322245 /nfs/dbraw/zinc/32/22/45/525322245.db2.gz SGYVZQMOKMOOHT-UHFFFAOYSA-N 1 2 456.525 6.672 50 0 JKAALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)Nc4ccc(C)c(F)c4)cc3)[nH+]c(C)n2)cc1 ZINC000033326709 525322256 /nfs/dbraw/zinc/32/22/56/525322256.db2.gz SGYVZQMOKMOOHT-UHFFFAOYSA-N 1 2 456.525 6.672 50 0 JKAALO C[C@@H](NC(=O)c1ccc2cc[nH+]c(N3CCN(c4ccc(F)cc4)CC3)c2c1)c1ccccc1 ZINC000065002227 525337923 /nfs/dbraw/zinc/33/79/23/525337923.db2.gz NLDZHDYCLYWJPA-HXUWFJFHSA-N 1 2 454.549 5.192 50 0 JKAALO Cc1c(C(=O)N2CC[NH+](Cc3ccccc3)CC2)oc2ccc3c(c12)C(=O)CC1(CCCCCC1)O3 ZINC000020464775 525583006 /nfs/dbraw/zinc/58/30/06/525583006.db2.gz WCMPDKQYEMXPIL-UHFFFAOYSA-N 1 2 486.612 5.757 50 0 biogenic JKAALO C[C@@H]1S[C@@]2(c3ccccc3N(C[N@@H+]3CCc4ccccc4C3)C2=O)N(c2ccc(Cl)cc2)C1=O ZINC000016608185 525624709 /nfs/dbraw/zinc/62/47/09/525624709.db2.gz VHRMQLYIASVYPF-XRHLQHRESA-N 1 2 490.028 5.024 50 0 JKAALO C[C@@H]1S[C@@]2(c3ccccc3N(C[N@H+]3CCc4ccccc4C3)C2=O)N(c2ccc(Cl)cc2)C1=O ZINC000016608185 525624719 /nfs/dbraw/zinc/62/47/19/525624719.db2.gz VHRMQLYIASVYPF-XRHLQHRESA-N 1 2 490.028 5.024 50 0 JKAALO Cc1ccc(-c2nc3ccccc3c(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c2C)cc1 ZINC000020368378 525825394 /nfs/dbraw/zinc/82/53/94/525825394.db2.gz WSNLEFMTOZLIAU-UHFFFAOYSA-N 1 2 479.580 5.205 50 0 JKAALO Cc1ccc(-c2noc(CCC(=O)Nc3ccc(CCc4[nH]c5ccc(C)cc5[nH+]4)cc3)n2)cc1 ZINC000021882987 525874721 /nfs/dbraw/zinc/87/47/21/525874721.db2.gz RVBVXLMYDRURQL-UHFFFAOYSA-N 1 2 465.557 5.586 50 0 JKAALO Cc1ccc(-c2noc(CCC(=O)Nc3ccc(CCc4[nH]c5cc(C)ccc5[nH+]4)cc3)n2)cc1 ZINC000021882987 525874729 /nfs/dbraw/zinc/87/47/29/525874729.db2.gz RVBVXLMYDRURQL-UHFFFAOYSA-N 1 2 465.557 5.586 50 0 JKAALO Cc1ccc(-c2noc(CCC(=O)Nc3cccc(CCc4[nH+]c5ccccc5n4C)c3)n2)cc1 ZINC000021886269 525875492 /nfs/dbraw/zinc/87/54/92/525875492.db2.gz XTTAYNKZRZENJS-UHFFFAOYSA-N 1 2 465.557 5.288 50 0 JKAALO C[C@@H](Sc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000022614728 526011116 /nfs/dbraw/zinc/01/11/16/526011116.db2.gz SURFYCCZEJOOJM-QGZVFWFLSA-N 1 2 489.567 5.060 50 0 JKAALO Cc1ccc(C(=O)N(Cc2ccco2)Cc2cc3ccc(C)cc3[nH+]c2N2CCC[C@@H](O)C2)cc1 ZINC000014991940 526077603 /nfs/dbraw/zinc/07/76/03/526077603.db2.gz ABVUUYOVBXHARZ-RUZDIDTESA-N 1 2 469.585 5.248 50 0 JKAALO C[C@@H](c1ccccc1)N(Cc1nc(C(=O)N2CC[NH+](C)CC2)co1)Cc1ccc(Cl)cc1Cl ZINC000036073402 526087363 /nfs/dbraw/zinc/08/73/63/526087363.db2.gz YAWWGUXMJYAPAB-SFHVURJKSA-N 1 2 487.431 5.132 50 0 JKAALO C[C@@H](c1ccccc1)[N@H+](Cc1nc(C(=O)NCc2ccco2)co1)Cc1cccc(C(F)(F)F)c1 ZINC000036083136 526090863 /nfs/dbraw/zinc/09/08/63/526090863.db2.gz MIZBHHYSLZEHML-SFHVURJKSA-N 1 2 483.490 5.980 50 0 JKAALO C[C@@H](c1ccccc1)[N@@H+](Cc1nc(C(=O)NCc2ccco2)co1)Cc1cccc(C(F)(F)F)c1 ZINC000036083136 526090884 /nfs/dbraw/zinc/09/08/84/526090884.db2.gz MIZBHHYSLZEHML-SFHVURJKSA-N 1 2 483.490 5.980 50 0 JKAALO C[C@H](c1ccccc1)[N@H+](Cc1nc(C(=O)NCc2ccccc2)co1)Cc1cccc(C(F)(F)F)c1 ZINC000036083139 526093963 /nfs/dbraw/zinc/09/39/63/526093963.db2.gz VYMGIPJDLOPTAZ-HXUWFJFHSA-N 1 2 493.529 6.387 50 0 JKAALO C[C@H](c1ccccc1)[N@@H+](Cc1nc(C(=O)NCc2ccccc2)co1)Cc1cccc(C(F)(F)F)c1 ZINC000036083139 526093973 /nfs/dbraw/zinc/09/39/73/526093973.db2.gz VYMGIPJDLOPTAZ-HXUWFJFHSA-N 1 2 493.529 6.387 50 0 JKAALO C[C@H](c1nccs1)[N@H+](C)Cc1cc(-c2ccccc2)ccc1OCC(=O)Nc1cccc(Cl)c1 ZINC000014881865 526184886 /nfs/dbraw/zinc/18/48/86/526184886.db2.gz ZYMZUARACXLSBN-LJQANCHMSA-N 1 2 492.044 6.674 50 0 JKAALO C[C@H](c1nccs1)[N@@H+](C)Cc1cc(-c2ccccc2)ccc1OCC(=O)Nc1cccc(Cl)c1 ZINC000014881865 526184888 /nfs/dbraw/zinc/18/48/88/526184888.db2.gz ZYMZUARACXLSBN-LJQANCHMSA-N 1 2 492.044 6.674 50 0 JKAALO COc1cccc(S(=O)(=O)Nc2ccc(Nc3cc(NC4CCCCC4)[nH+]c(C)n3)cc2)c1 ZINC000033326932 526244140 /nfs/dbraw/zinc/24/41/40/526244140.db2.gz YDYCAGKFFYZLNT-UHFFFAOYSA-N 1 2 467.595 5.083 50 0 JKAALO S=C(Nc1ccc(Oc2ccccc2)cc1)N(CCC[NH+]1CCOCC1)Cc1cccs1 ZINC000016238892 526385161 /nfs/dbraw/zinc/38/51/61/526385161.db2.gz PKFSLZZOIRMRJP-UHFFFAOYSA-N 1 2 467.660 5.462 50 0 JKAALO Fc1ccccc1[C@@H]1C2=C([NH+]=C3N=CNN31)c1ccccc1O[C@H]2c1cccc(Br)c1 ZINC000002255265 526416480 /nfs/dbraw/zinc/41/64/80/526416480.db2.gz PZLAQUPOYSUPAB-PKTZIBPZSA-N 1 2 475.321 5.392 50 0 JKAALO Cc1noc(C)c1CC(=O)N(CCc1ccc(F)cc1)Cc1cc2ccc(C)cc2[nH+]c1N(C)C ZINC000014989214 526477996 /nfs/dbraw/zinc/47/79/96/526477996.db2.gz UMQKJGPSKRTABT-UHFFFAOYSA-N 1 2 474.580 5.167 50 0 JKAALO O=C(NC[C@H](c1ccc(Cl)cc1)[NH+]1CCCCC1)c1cc(=O)c2cc(Br)ccc2o1 ZINC000028288652 526577033 /nfs/dbraw/zinc/57/70/33/526577033.db2.gz FKOXWVFLNSVVRI-LJQANCHMSA-N 1 2 489.797 5.166 50 0 JKAALO O=C(c1cc(-c2cccnc2)nc2ccc(Cl)cc21)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000016392486 526593358 /nfs/dbraw/zinc/59/33/58/526593358.db2.gz JXMIKTYPGBWRGI-VMPITWQZSA-N 1 2 468.988 5.421 50 0 JKAALO O=C(c1cc(-c2ccncc2)nc2ccc(Cl)cc21)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000016392434 526596953 /nfs/dbraw/zinc/59/69/53/526596953.db2.gz UOZXCUOFZPEJBS-QPJJXVBHSA-N 1 2 468.988 5.421 50 0 JKAALO Cc1nonc1C[NH2+]Cc1cc2cc3c(cc2nc1OCc1cccc(C(F)(F)F)c1)CCC3 ZINC000012218011 526703057 /nfs/dbraw/zinc/70/30/57/526703057.db2.gz KVTHTZPLNOLCBH-UHFFFAOYSA-N 1 2 468.479 5.303 50 0 JKAALO Cc1oc(-c2ccc(C)cc2)nc1CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccccc1)CC2 ZINC000033287186 526731925 /nfs/dbraw/zinc/73/19/25/526731925.db2.gz UVUVYDUAPLKGEO-UHFFFAOYSA-N 1 2 458.587 5.305 50 0 JKAALO Cc1oc(-c2ccc(C)cc2)nc1CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccccc1)CC2 ZINC000033287186 526731934 /nfs/dbraw/zinc/73/19/34/526731934.db2.gz UVUVYDUAPLKGEO-UHFFFAOYSA-N 1 2 458.587 5.305 50 0 JKAALO Cc1oc(-c2cccc(C)c2)nc1CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccc(Cl)cc1)CC2 ZINC000033287185 526732938 /nfs/dbraw/zinc/73/29/38/526732938.db2.gz PZCCIRPNOUWWMD-UHFFFAOYSA-N 1 2 493.032 5.958 50 0 JKAALO Cc1oc(-c2cccc(C)c2)nc1CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccc(Cl)cc1)CC2 ZINC000033287185 526732941 /nfs/dbraw/zinc/73/29/41/526732941.db2.gz PZCCIRPNOUWWMD-UHFFFAOYSA-N 1 2 493.032 5.958 50 0 JKAALO Cc1oc(-c2ccccc2)nc1CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccc(Cl)cc1)CC2 ZINC000033287184 526741689 /nfs/dbraw/zinc/74/16/89/526741689.db2.gz XZOVKHMEMVFEQE-UHFFFAOYSA-N 1 2 479.005 5.650 50 0 JKAALO Cc1oc(-c2ccccc2)nc1CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccc(Cl)cc1)CC2 ZINC000033287184 526741694 /nfs/dbraw/zinc/74/16/94/526741694.db2.gz XZOVKHMEMVFEQE-UHFFFAOYSA-N 1 2 479.005 5.650 50 0 JKAALO O=C(c1ccccc1N1CCCC1=O)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000019625325 526806829 /nfs/dbraw/zinc/80/68/29/526806829.db2.gz ISDFJDIVHCIQTQ-HHHXNRCGSA-N 1 2 474.004 5.014 50 0 JKAALO Cc1sc(NC(=O)c2ccccc2)c([C@@H](Nc2cccc[nH+]2)c2ccc3c(c2)OCO3)c1C ZINC000035476903 526884105 /nfs/dbraw/zinc/88/41/05/526884105.db2.gz SGOVRWLLGMMJPG-DEOSSOPVSA-N 1 2 457.555 5.942 50 0 JKAALO Cc1sc(NC(=O)c2ccco2)c([C@H](c2ccc(OC(F)F)cc2)[NH+]2CCOCC2)c1C ZINC000019938404 526884915 /nfs/dbraw/zinc/88/49/15/526884915.db2.gz ZBCQRDQBIOIDIY-FQEVSTJZSA-N 1 2 462.518 5.233 50 0 JKAALO O=C(COc1ccc(-c2csc3ccccc32)cc1C[NH+]1CCOCC1)NCc1ccccc1F ZINC000014963491 526945607 /nfs/dbraw/zinc/94/56/07/526945607.db2.gz WZWGHWXAXSATKG-UHFFFAOYSA-N 1 2 490.600 5.235 50 0 JKAALO Clc1ccccc1-n1c(SCc2[nH+]ccn2Cc2ccccc2)nnc1N1CCCC1 ZINC000040067318 526984959 /nfs/dbraw/zinc/98/49/59/526984959.db2.gz GNSLGBVCPYBZLW-UHFFFAOYSA-N 1 2 450.999 5.058 50 0 JKAALO O=C1CC[C@@H](N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)CCN1Cc1ccc(F)cc1F ZINC000020453530 526991839 /nfs/dbraw/zinc/99/18/39/526991839.db2.gz HDXLRFVHHUJCDD-HHHXNRCGSA-N 1 2 489.610 5.253 50 0 JKAALO Cc1nc(Nc2ccc(NS(=O)(=O)c3cccc(F)c3)cc2)cc(NC2CCCCC2)[nH+]1 ZINC000033326920 527005244 /nfs/dbraw/zinc/00/52/44/527005244.db2.gz CRVPRNKDYVALAK-UHFFFAOYSA-N 1 2 455.559 5.213 50 0 JKAALO Cn1c(CCc2cccc(NC(=O)CN3C(=O)COc4ccc(C(C)(C)C)cc43)c2)[nH+]c2ccccc21 ZINC000033261457 527049893 /nfs/dbraw/zinc/04/98/93/527049893.db2.gz LPIFCEQZTWBZIE-UHFFFAOYSA-N 1 2 496.611 5.020 50 0 JKAALO O=C(Nc1cc(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)ccc1Cl)c1cccs1 ZINC000025286681 527103006 /nfs/dbraw/zinc/10/30/06/527103006.db2.gz KHEXQQXGFOAGQB-XBXARRHUSA-N 1 2 466.006 5.125 50 0 JKAALO Cc1nc2n(n1)C(=O)C([C@@H](c1ccc(Cl)cc1)[NH+]1CCC(Cc3ccccc3)CC1)S2 ZINC000023156943 527205991 /nfs/dbraw/zinc/20/59/91/527205991.db2.gz HIKJUAMQFXSKQE-OAQYLSRUSA-N 1 2 453.011 5.502 50 0 JKAALO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3Cl)CC2)c(Cl)c1)c1ccccc1Cl ZINC000016383788 527226832 /nfs/dbraw/zinc/22/68/32/527226832.db2.gz WXVGKUMVZSMTKI-UHFFFAOYSA-N 1 2 474.819 6.221 50 0 JKAALO O=C(Nc1cccc(Br)c1)N1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2)CC1 ZINC000033106576 527323328 /nfs/dbraw/zinc/32/33/28/527323328.db2.gz IBXCWHDPTWTUIR-UHFFFAOYSA-N 1 2 490.405 5.201 50 0 JKAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1ccc(Cl)cc1 ZINC000016262296 527453763 /nfs/dbraw/zinc/45/37/63/527453763.db2.gz HYBMRHBICKXJPH-FQEVSTJZSA-N 1 2 459.855 5.872 50 0 JKAALO OC(c1ccc(C[N@H+](Cc2ccco2)Cc2ccccc2)o1)(c1cccc(F)c1)c1cccc(F)c1 ZINC000036157154 527503173 /nfs/dbraw/zinc/50/31/73/527503173.db2.gz AKKKGCSQMAWIIM-UHFFFAOYSA-N 1 2 485.530 6.637 50 0 JKAALO OC(c1ccc(C[N@@H+](Cc2ccco2)Cc2ccccc2)o1)(c1cccc(F)c1)c1cccc(F)c1 ZINC000036157154 527503179 /nfs/dbraw/zinc/50/31/79/527503179.db2.gz AKKKGCSQMAWIIM-UHFFFAOYSA-N 1 2 485.530 6.637 50 0 JKAALO OC(c1ccc(C[N@H+](Cc2ccco2)Cc2ccc3c(c2)OCO3)o1)(c1ccccc1)c1ccccc1 ZINC000036145484 527503675 /nfs/dbraw/zinc/50/36/75/527503675.db2.gz SWTFABSBVQRRSE-UHFFFAOYSA-N 1 2 493.559 6.088 50 0 JKAALO OC(c1ccc(C[N@@H+](Cc2ccco2)Cc2ccc3c(c2)OCO3)o1)(c1ccccc1)c1ccccc1 ZINC000036145484 527503681 /nfs/dbraw/zinc/50/36/81/527503681.db2.gz SWTFABSBVQRRSE-UHFFFAOYSA-N 1 2 493.559 6.088 50 0 JKAALO OC(c1ccc(C[NH+](Cc2ccco2)Cc2ccco2)o1)(c1ccc(F)cc1)c1ccc(F)cc1 ZINC000036154708 527504352 /nfs/dbraw/zinc/50/43/52/527504352.db2.gz FEDRAFQDZDGTFX-UHFFFAOYSA-N 1 2 475.491 6.230 50 0 JKAALO Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)cc12 ZINC000025330381 527525714 /nfs/dbraw/zinc/52/57/14/527525714.db2.gz LWOWXTKSRQBLQN-UHFFFAOYSA-N 1 2 450.995 5.007 50 0 JKAALO O=C(Nc1sc2c(c1[C@H](Nc1cccc[nH+]1)c1ccc3c(c1)OCO3)CCCC2)c1ccco1 ZINC000038547447 527541786 /nfs/dbraw/zinc/54/17/86/527541786.db2.gz MLLOVZGZHMXQNY-XMMPIXPASA-N 1 2 473.554 5.797 50 0 JKAALO O=C(NCCC1=CCCCC1)c1ccc2cc[nH+]c(N3CCN(c4ccccc4F)CC3)c2c1 ZINC000065002395 527625365 /nfs/dbraw/zinc/62/53/65/527625365.db2.gz QXWJHDHZLDNFMI-UHFFFAOYSA-N 1 2 458.581 5.321 50 0 JKAALO FC(F)(F)[C@@H]1CCC[N@H+](Cc2cc(Br)cc3c2O[C@H](c2ccccc2)OC3)C1 ZINC000016695693 527677070 /nfs/dbraw/zinc/67/70/70/527677070.db2.gz WUJNCELNKSPYHE-YLJYHZDGSA-N 1 2 456.302 5.831 50 0 JKAALO FC(F)(F)[C@@H]1CCC[N@@H+](Cc2cc(Br)cc3c2O[C@H](c2ccccc2)OC3)C1 ZINC000016695693 527677073 /nfs/dbraw/zinc/67/70/73/527677073.db2.gz WUJNCELNKSPYHE-YLJYHZDGSA-N 1 2 456.302 5.831 50 0 JKAALO FC(F)(F)[C@H]1CCC[N@H+](Cc2cc(Br)cc3c2O[C@H](c2ccccc2)OC3)C1 ZINC000016695694 527678249 /nfs/dbraw/zinc/67/82/49/527678249.db2.gz WUJNCELNKSPYHE-FXAWDEMLSA-N 1 2 456.302 5.831 50 0 JKAALO FC(F)(F)[C@H]1CCC[N@@H+](Cc2cc(Br)cc3c2O[C@H](c2ccccc2)OC3)C1 ZINC000016695694 527678250 /nfs/dbraw/zinc/67/82/50/527678250.db2.gz WUJNCELNKSPYHE-FXAWDEMLSA-N 1 2 456.302 5.831 50 0 JKAALO CN(C(=O)CSC1=[NH+][C@@H](c2ccccc2)C2=C(N1)C(=Cc1ccccc1)CCC2)c1ccccc1 ZINC000102901859 535999575 /nfs/dbraw/zinc/99/95/75/535999575.db2.gz ZTEUDNZMUKCIGW-CEIJNUMJSA-N 1 2 479.649 6.605 50 0 JKAALO CCc1[nH+]c(C2CC2)nc(N2CCN(C(=O)c3cccs3)CC2)c1Cc1cc(C)ccc1C ZINC000096317333 536128069 /nfs/dbraw/zinc/12/80/69/536128069.db2.gz DPTDXULQTPCOSY-UHFFFAOYSA-N 1 2 460.647 5.148 50 0 JKAALO COc1ccc(C=C2CCCC3=C2NC(SC)=[NH+][C@@H]3c2ccc(OC)cc2OC)c(OC)c1 ZINC000102901854 536597459 /nfs/dbraw/zinc/59/74/59/536597459.db2.gz QUZWBUFLWFEYCL-GHBKMINSSA-N 1 2 466.603 5.606 50 0 JKAALO COc1ccc(C=C2CCCC3=C2NC(SC)=[NH+][C@H]3c2ccc(OC)cc2OC)c(OC)c1 ZINC000102901856 536598336 /nfs/dbraw/zinc/59/83/36/536598336.db2.gz QUZWBUFLWFEYCL-RFDVBBEPSA-N 1 2 466.603 5.606 50 0 JKAALO Cc1ccccc1/N=c1\scc(-c2ccc(Br)cc2)n1CCC[NH+]1CCOCC1 ZINC000000623372 553712662 /nfs/dbraw/zinc/71/26/62/553712662.db2.gz ISKVKQVSZAWNSF-BZZOAKBMSA-N 1 2 472.452 5.242 50 0 JKAALO Fc1ccc2c(c1)C1=C([C@@H](c3ccccc3)O2)[C@H](c2ccc(Br)cc2)N2NC=NC2=[NH+]1 ZINC000000638130 553722187 /nfs/dbraw/zinc/72/21/87/553722187.db2.gz RYXJLQPYRVIRSQ-XZOQPEGZSA-N 1 2 475.321 5.392 50 0 JKAALO Cc1nc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c(Cc2ccc(Cl)cc2)c(C)[nH+]1 ZINC000000697398 553760484 /nfs/dbraw/zinc/76/04/84/553760484.db2.gz PXLFNMBIERACKA-UHFFFAOYSA-N 1 2 489.834 5.607 50 0 JKAALO CCc1[nH+]c(C)nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1Cc1ccc(Cl)cc1 ZINC000000697331 553760518 /nfs/dbraw/zinc/76/05/18/553760518.db2.gz KOWAUMGDVLCOKG-UHFFFAOYSA-N 1 2 469.416 5.207 50 0 JKAALO COc1ccc(C(=O)Nc2sc(C)c(C)c2[C@H](c2ccc(OC)cc2)[NH+]2CCOCC2)cc1 ZINC000001236160 553936982 /nfs/dbraw/zinc/93/69/82/553936982.db2.gz RDBNVFCHHIBECT-DEOSSOPVSA-N 1 2 466.603 5.056 50 0 JKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)CC3CCCCC3)c2cc1OC ZINC000002115323 554053108 /nfs/dbraw/zinc/05/31/08/554053108.db2.gz BZCPWLZDNZQEKC-UHFFFAOYSA-N 1 2 478.589 5.769 50 0 biogenic JKAALO COc1cc2[nH+]c(C3CCCCC3)nc(N3CCC(O)(c4ccc(Cl)cc4)CC3)c2cc1OC ZINC000002153672 554071428 /nfs/dbraw/zinc/07/14/28/554071428.db2.gz AFWUTGDSTZOJSR-UHFFFAOYSA-N 1 2 482.024 5.836 50 0 JKAALO CCc1ccc([C@H]2N(c3ccccc3)N=C(C(C)=O)N2c2ccc([NH+]3CCCCC3)cc2)cc1 ZINC000002177920 554078087 /nfs/dbraw/zinc/07/80/87/554078087.db2.gz AQALNVYYPAGGTD-GDLZYMKVSA-N 1 2 452.602 6.167 50 0 JKAALO c1ccc2c(c1)C/C(NN/C1=[NH+]\c3ccccc3Sc3ccccc3C1)=N/c1ccccc1S2 ZINC000002187366 554083912 /nfs/dbraw/zinc/08/39/12/554083912.db2.gz MOCVJVJANDQQFB-UHFFFAOYSA-N 1 2 478.646 6.956 50 0 JKAALO Clc1cccc(Cl)c1CSc1[nH+]cnc2c1cnn2-c1ccc(Br)cc1 ZINC000002224204 554102419 /nfs/dbraw/zinc/10/24/19/554102419.db2.gz SKZWHLRGTOKANT-UHFFFAOYSA-N 1 2 466.191 6.177 50 0 JKAALO Clc1ccc2c(c1)C1=C([C@H](c3ccccc3Cl)O2)[C@@H](c2cccs2)N2NC=NC2=[NH+]1 ZINC000002250954 554114972 /nfs/dbraw/zinc/11/49/72/554114972.db2.gz FSQMOUOZTXKFPW-RTWAWAEBSA-N 1 2 453.354 5.859 50 0 JKAALO Clc1ccc2c(c1)C1=C([C@H](c3cccs3)N3NC=NC3=[NH+]1)[C@@H](c1ccccc1Cl)O2 ZINC000002250953 554115027 /nfs/dbraw/zinc/11/50/27/554115027.db2.gz FSQMOUOZTXKFPW-LEWJYISDSA-N 1 2 453.354 5.859 50 0 JKAALO Fc1ccccc1[C@@H]1C2=C([NH+]=C3N=CNN31)c1ccccc1O[C@H]2c1ccc(Br)cc1 ZINC000002251836 554115753 /nfs/dbraw/zinc/11/57/53/554115753.db2.gz OARBYCMFWJCPDM-PKTZIBPZSA-N 1 2 475.321 5.392 50 0 JKAALO Clc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccs2)N2NC=NC2=[NH+]3)cc1 ZINC000002252767 554116408 /nfs/dbraw/zinc/11/64/08/554116408.db2.gz ZQHMZEBDMQHDNR-RTWAWAEBSA-N 1 2 453.354 5.859 50 0 JKAALO COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccs2)N2NC=NC2=[NH+]3)cc1OC ZINC000002257881 554119950 /nfs/dbraw/zinc/11/99/50/554119950.db2.gz UPFFEFTWYMTOKW-GOTSBHOMSA-N 1 2 478.961 5.223 50 0 JKAALO CCOC(=O)CN1C(c2cccc(Cl)c2)=[NH+]c2ccc(Br)cc2[C@@H]1c1ccccc1 ZINC000002288647 554134084 /nfs/dbraw/zinc/13/40/84/554134084.db2.gz DIWVZUDKMGEALZ-QHCPKHFHSA-N 1 2 483.793 6.149 50 0 JKAALO Clc1ccc(-n2ncc3c2nc[nH+]c3N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000002368699 554169092 /nfs/dbraw/zinc/16/90/92/554169092.db2.gz VWYVLIBANXSACL-UHFFFAOYSA-N 1 2 459.768 5.102 50 0 JKAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccc(Cl)cc1)c1ccccc1Br ZINC000002429947 554204250 /nfs/dbraw/zinc/20/42/50/554204250.db2.gz JXUVZOQOLQRYFK-UHFFFAOYSA-N 1 2 459.756 5.206 50 0 JKAALO COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2F)N2NC=NC2=[NH+]3)cc1 ZINC000002509452 554231778 /nfs/dbraw/zinc/23/17/78/554231778.db2.gz GGMAETSCDLVVKD-RPWUZVMVSA-N 1 2 460.896 5.292 50 0 JKAALO COc1ccc(CC[N@H+](C)Cn2nc(-c3ccncc3)n(-c3ccc(Cl)cc3)c2=S)cc1OC ZINC000002616225 554241316 /nfs/dbraw/zinc/24/13/16/554241316.db2.gz OMYMZHBTHLEBMA-UHFFFAOYSA-N 1 2 496.036 5.268 50 0 JKAALO COc1ccc(CC[N@@H+](C)Cn2nc(-c3ccncc3)n(-c3ccc(Cl)cc3)c2=S)cc1OC ZINC000002616225 554241320 /nfs/dbraw/zinc/24/13/20/554241320.db2.gz OMYMZHBTHLEBMA-UHFFFAOYSA-N 1 2 496.036 5.268 50 0 JKAALO Fc1ccc(CNc2nc(C[NH2+]Cc3ccc(F)cc3)nc3sc4c(c32)CCCC4)cc1 ZINC000002661624 554274798 /nfs/dbraw/zinc/27/47/98/554274798.db2.gz ABYMZBIEUKSEAF-UHFFFAOYSA-N 1 2 450.558 5.750 50 0 JKAALO CC[C@H](C)c1ccc(NC(=O)CSc2nnc([C@@H](C)[NH+](C)C)n2-c2ccc(F)cc2)cc1 ZINC000002664396 554277388 /nfs/dbraw/zinc/27/73/88/554277388.db2.gz RGSZXFQBSGVXAD-DLBZAZTESA-N 1 2 455.603 5.273 50 0 JKAALO CCCCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1[C@@H](CC)[NH+](C)C ZINC000002664379 554277399 /nfs/dbraw/zinc/27/73/99/554277399.db2.gz IPVQKTKSQWVQOB-JOCHJYFZSA-N 1 2 451.640 5.489 50 0 JKAALO CC[C@@H](C)c1ccccc1NC(=O)CSc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1 ZINC000002664366 554277406 /nfs/dbraw/zinc/27/74/06/554277406.db2.gz OVCBVGVCQBWLDD-IAGOWNOFSA-N 1 2 455.603 5.273 50 0 JKAALO COc1ccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(Cl)c2)cc1OC ZINC000002714599 554300480 /nfs/dbraw/zinc/30/04/80/554300480.db2.gz OBCRCRABCNHLAH-UHFFFAOYSA-N 1 2 456.933 6.502 50 0 JKAALO CCOc1ccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(Br)cc2)cc1 ZINC000002714571 554300505 /nfs/dbraw/zinc/30/05/05/554300505.db2.gz OOMRKRNXYUMTDG-UHFFFAOYSA-N 1 2 485.385 6.992 50 0 JKAALO CCOc1ccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(OCC)cc2)cc1 ZINC000002715194 554301093 /nfs/dbraw/zinc/30/10/93/554301093.db2.gz YCSNVBRGAYOFAZ-UHFFFAOYSA-N 1 2 450.542 6.629 50 0 JKAALO CCOC(=O)c1cnc2ccc(Oc3ccccc3)cc2c1Nc1ccc([NH+]2CCCC2)cc1 ZINC000003953751 554471628 /nfs/dbraw/zinc/47/16/28/554471628.db2.gz RESBFUQKELPFDT-UHFFFAOYSA-N 1 2 453.542 6.548 50 0 JKAALO COc1ccc([C@@H](Nc2cccc[nH+]2)c2c(C)c(C)sc2NC(=O)c2ccco2)cc1OC ZINC000008385093 554568170 /nfs/dbraw/zinc/56/81/70/554568170.db2.gz RQASZRFUOZOPKW-HSZRJFAPSA-N 1 2 463.559 5.824 50 0 JKAALO Clc1ccc(C2=NN(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2n2cc[nH+]c2)cc1 ZINC000008411912 554577617 /nfs/dbraw/zinc/57/76/17/554577617.db2.gz TVGYTSZGWIOMFT-ZEQRLZLVSA-N 1 2 467.787 7.050 50 0 JKAALO CCOc1cc(CNc2ccc([NH+]3CCCC3)cc2)cc(Br)c1OCc1cccs1 ZINC000008442399 554592107 /nfs/dbraw/zinc/59/21/07/554592107.db2.gz RFCAPXQLUJKING-UHFFFAOYSA-N 1 2 487.463 6.701 50 0 JKAALO Cc1cccc(/N=c2\scc(-c3ccc(Br)cc3)n2CCC[NH+]2CCOCC2)c1C ZINC000008751881 554653695 /nfs/dbraw/zinc/65/36/95/554653695.db2.gz DXJVOVIJORUSJQ-LCUIJRPUSA-N 1 2 486.479 5.551 50 0 JKAALO Cc1sc(NC(=O)c2ccco2)c([C@@H](Nc2cccc[nH+]2)c2ccc(OC(F)F)cc2)c1C ZINC000008763395 554663439 /nfs/dbraw/zinc/66/34/39/554663439.db2.gz GZDXMHUQKUHOBU-NRFANRHFSA-N 1 2 469.513 6.408 50 0 JKAALO Cc1sc(NC(=O)c2ccco2)c([C@@H](Nc2cccc[nH+]2)c2ccc(C(F)(F)F)cc2)c1C ZINC000008763397 554663456 /nfs/dbraw/zinc/66/34/56/554663456.db2.gz BEJQXBHUXJIXPG-NRFANRHFSA-N 1 2 471.504 6.826 50 0 JKAALO CC(C)(C)c1ccc(-c2nn(C[N@@H+]3CC[C@H](c4ccccc4)C3)c(=S)n2-c2ccccc2)cc1 ZINC000008815705 554697217 /nfs/dbraw/zinc/69/72/17/554697217.db2.gz KVIXHHOJDBTBOJ-DEOSSOPVSA-N 1 2 468.670 6.815 50 0 JKAALO CC(C)(C)c1ccc(-c2nn(C[N@H+]3CC[C@H](c4ccccc4)C3)c(=S)n2-c2ccccc2)cc1 ZINC000008815705 554697218 /nfs/dbraw/zinc/69/72/18/554697218.db2.gz KVIXHHOJDBTBOJ-DEOSSOPVSA-N 1 2 468.670 6.815 50 0 JKAALO O=S(=O)(Nc1nccs1)c1ccc(Nc2cc[nH+]c3ccc(C(F)(F)F)cc23)cc1 ZINC000008843373 554740701 /nfs/dbraw/zinc/74/07/01/554740701.db2.gz YZWPRQZCSOFKEU-UHFFFAOYSA-N 1 2 450.467 5.255 50 0 JKAALO COc1ccc(CCn2c(-c3ccccc3)cn3c2[nH+]c(-c2ccccc2)c3-c2ccccc2)cc1OC ZINC000008846596 554745096 /nfs/dbraw/zinc/74/50/96/554745096.db2.gz WENDBTWTCJGTIH-UHFFFAOYSA-N 1 2 499.614 7.397 50 0 JKAALO CC[C@H](c1nnc(S[C@@H](C)C(=O)c2ccc(Br)cc2)n1Cc1ccccc1)[NH+](C)C ZINC000008862373 554760205 /nfs/dbraw/zinc/76/02/05/554760205.db2.gz PAEHXWAEMSXLND-OXJNMPFZSA-N 1 2 487.467 5.465 50 0 JKAALO CCc1cccc2c(C(=O)CSc3nnc([C@@H](C)[NH+](C)C)n3-c3ccc(F)cc3)c[nH]c21 ZINC000008900914 554793776 /nfs/dbraw/zinc/79/37/76/554793776.db2.gz XFPPJEVAIXQAOP-OAHLLOKOSA-N 1 2 451.571 5.048 50 0 JKAALO CCc1ccc(-c2cn3c([nH+]c(-c4ccccc4)c3-c3ccccc3)n2CCc2ccccc2)cc1 ZINC000008914764 554807910 /nfs/dbraw/zinc/80/79/10/554807910.db2.gz XYPUFJYNUQSRQN-UHFFFAOYSA-N 1 2 467.616 7.942 50 0 JKAALO CN(CCOc1ccc(-c2ccn(C(=O)c3ccc(C(F)(F)F)cc3)n2)cc1)c1cccc[nH+]1 ZINC000008925847 554821792 /nfs/dbraw/zinc/82/17/92/554821792.db2.gz VVOQZNUFXAXLLR-UHFFFAOYSA-N 1 2 466.463 5.168 50 0 JKAALO CC[N@@H+](Cc1cccc(F)c1)Cc1nc(=O)c2c(C)c(C(=O)Nc3ccc(C)cc3C)sc2[nH]1 ZINC000008935709 554830014 /nfs/dbraw/zinc/83/00/14/554830014.db2.gz LWGKXBMFRHBPJA-UHFFFAOYSA-N 1 2 478.593 5.323 50 0 JKAALO CC[N@H+](Cc1cccc(F)c1)Cc1nc(=O)c2c(C)c(C(=O)Nc3ccc(C)cc3C)sc2[nH]1 ZINC000008935709 554830016 /nfs/dbraw/zinc/83/00/16/554830016.db2.gz LWGKXBMFRHBPJA-UHFFFAOYSA-N 1 2 478.593 5.323 50 0 JKAALO Cc1onc(-c2ccccc2)c1-c1nnc(C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)o1 ZINC000008938070 554830934 /nfs/dbraw/zinc/83/09/34/554830934.db2.gz XFQPDVQEQZTEIY-FQEVSTJZSA-N 1 2 458.518 5.198 50 0 JKAALO Cc1onc(-c2ccccc2)c1-c1nnc(C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)o1 ZINC000008938070 554830936 /nfs/dbraw/zinc/83/09/36/554830936.db2.gz XFQPDVQEQZTEIY-FQEVSTJZSA-N 1 2 458.518 5.198 50 0 JKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)c3ccccc3C)c2cc1OC ZINC000008964547 554838562 /nfs/dbraw/zinc/83/85/62/554838562.db2.gz FLGVYHAMVURLPL-UHFFFAOYSA-N 1 2 472.541 5.421 50 0 biogenic JKAALO Cc1n[nH]c(-c2ccc(OCC[NH+]3CCCCC3)cc2O)c1-c1ccc(Br)cc1 ZINC000009060218 554878525 /nfs/dbraw/zinc/87/85/25/554878525.db2.gz FRHIJUIGGRJRNL-UHFFFAOYSA-N 1 2 456.384 5.385 50 0 JKAALO Clc1ccc(Oc2ccc(Nc3cc[nH+]c4ccc(Br)cc34)cc2Cl)cc1 ZINC000009086470 554888782 /nfs/dbraw/zinc/88/87/82/554888782.db2.gz KAXAJIUZFABRNJ-UHFFFAOYSA-N 1 2 460.158 7.840 50 0 JKAALO CCc1cccc2c(C(=O)CSc3nnc([C@H](C)[NH+](C)C)n3-c3ccc(Cl)cc3)c[nH]c21 ZINC000009101842 554896813 /nfs/dbraw/zinc/89/68/13/554896813.db2.gz LCMBRBCKNYVLBX-HNNXBMFYSA-N 1 2 468.026 5.562 50 0 JKAALO Cc1[nH]c2ccccc2c1C(=O)[C@H](C)Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1 ZINC000009111681 554899077 /nfs/dbraw/zinc/89/90/77/554899077.db2.gz DBPMFJTXBWXPAT-HOTGVXAUSA-N 1 2 451.571 5.182 50 0 JKAALO COc1ccc(-c2cn3c([nH+]c(-c4ccccc4)c3-c3ccccc3)n2C[C@@H](O)c2ccccc2)cc1 ZINC000009124342 554915544 /nfs/dbraw/zinc/91/55/44/554915544.db2.gz AFQPLFZLTBGQGI-GDLZYMKVSA-N 1 2 485.587 6.879 50 0 JKAALO O=c1c2ccccc2nc(SCc2cn3cc(Br)ccc3[nH+]2)n1-c1ccccc1F ZINC000009144412 554935901 /nfs/dbraw/zinc/93/59/01/554935901.db2.gz BMFZGWQBVPQRMA-UHFFFAOYSA-N 1 2 481.350 5.227 50 0 JKAALO C[C@H](c1nnc(SCC(=O)N2CCC[C@H]3CCCC[C@@H]32)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000009155340 554945592 /nfs/dbraw/zinc/94/55/92/554945592.db2.gz SWDRYKIBCUYQLM-VIZSFHNOSA-N 1 2 485.673 5.227 50 0 JKAALO CC[C@H](c1nnc(SCC(=O)N2CC[C@H](C)Sc3ccccc32)n1Cc1ccccc1)[NH+](C)C ZINC000009173559 554954713 /nfs/dbraw/zinc/95/47/13/554954713.db2.gz AWWSWVYVGAVFBK-PZJWPPBQSA-N 1 2 495.718 5.349 50 0 JKAALO C[C@@H](Sc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000009221353 554990433 /nfs/dbraw/zinc/99/04/33/554990433.db2.gz QDRAWJVQHHCFAQ-MRXNPFEDSA-N 1 2 475.540 5.001 50 0 JKAALO C[C@@H](c1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3)[NH+]1CCC(c2nc3ccccc3s2)CC1 ZINC000009222186 554990916 /nfs/dbraw/zinc/99/09/16/554990916.db2.gz NMCLCLWUVWXDEA-GJZGRUSLSA-N 1 2 464.660 5.660 50 0 JKAALO Cc1[nH+]c2cc(NC(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3Cl)ccc2n1-c1ccccc1 ZINC000009224093 554995035 /nfs/dbraw/zinc/99/50/35/554995035.db2.gz QJFHUXGJCNCCIC-UHFFFAOYSA-N 1 2 495.004 5.024 50 0 JKAALO COc1ccccc1-n1c(SCc2cn3cc(Cl)ccc3[nH+]2)nnc1-c1cccs1 ZINC000009224107 554995271 /nfs/dbraw/zinc/99/52/71/554995271.db2.gz WDSMJOHFGYBLHT-UHFFFAOYSA-N 1 2 453.980 5.598 50 0 JKAALO C[C@@H](Sc1nnc([C@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1)C(=O)c1c[nH]c2ccccc12 ZINC000009245759 555022203 /nfs/dbraw/zinc/02/22/03/555022203.db2.gz BFSCGXZUYUSWCS-ZWKOTPCHSA-N 1 2 477.609 5.798 50 0 JKAALO CC[N@H+](CCCNC(=O)c1[nH]c2ccccc2c1Sc1ccc(Cl)cc1)c1cccc(C)c1 ZINC000009251980 555026687 /nfs/dbraw/zinc/02/66/87/555026687.db2.gz PYMYBVZOQCVQKH-UHFFFAOYSA-N 1 2 478.061 6.927 50 0 JKAALO CC[N@@H+](CCCNC(=O)c1[nH]c2ccccc2c1Sc1ccc(Cl)cc1)c1cccc(C)c1 ZINC000009251980 555026688 /nfs/dbraw/zinc/02/66/88/555026688.db2.gz PYMYBVZOQCVQKH-UHFFFAOYSA-N 1 2 478.061 6.927 50 0 JKAALO COc1cccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3[nH+]c4ccccc4n32)c1OC ZINC000009288264 555061914 /nfs/dbraw/zinc/06/19/14/555061914.db2.gz QGFDNBWZPHZAAQ-HSZRJFAPSA-N 1 2 458.493 5.120 50 0 JKAALO COc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3[nH+]c4ccccc4n32)c(OC)c1 ZINC000009288267 555061925 /nfs/dbraw/zinc/06/19/25/555061925.db2.gz CYJKUMRFHQKQBR-XMMPIXPASA-N 1 2 458.493 5.120 50 0 JKAALO Fc1ccc(Br)cc1-c1[nH+]c2ccc(Cl)cn2c1Nc1ccc2c(c1)OCO2 ZINC000009289300 555063732 /nfs/dbraw/zinc/06/37/32/555063732.db2.gz JMTLZPWFKLWDPR-UHFFFAOYSA-N 1 2 460.690 6.029 50 0 JKAALO Clc1ccc2c(c1)C1=C([C@@H](c3ccc(Br)cc3)O2)[C@@H](c2cccnc2)N2NC=NC2=[NH+]1 ZINC000009291276 555065896 /nfs/dbraw/zinc/06/58/96/555065896.db2.gz TXBAADZXSFIHQJ-FGZHOGPDSA-N 1 2 492.764 5.302 50 0 JKAALO COc1cc2c(cc1NC(=O)CSc1[nH+]cnc3c1cnn3Cc1ccccc1)oc1ccccc12 ZINC000009307211 555079920 /nfs/dbraw/zinc/07/99/20/555079920.db2.gz SXYHFIKLOXTEQS-UHFFFAOYSA-N 1 2 495.564 5.513 50 0 JKAALO COc1ccc(-c2cn3c([nH+]c(-c4ccccc4)c3-c3ccccc3)n2CCc2ccccc2)cc1 ZINC000009307675 555080898 /nfs/dbraw/zinc/08/08/98/555080898.db2.gz TZMIICAMFHOIAS-UHFFFAOYSA-N 1 2 469.588 7.388 50 0 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/nfs/dbraw/zinc/41/60/16/555416016.db2.gz OUNJORSUPGGNTG-ROUUACIJSA-N 1 2 476.596 5.830 50 0 JKAALO COc1cccc(NC(=O)CCC(=O)Nc2ccc3[nH+]c(N4C[C@H](C)C[C@@H](C)C4)cc(C)c3c2)c1 ZINC000009598373 555416052 /nfs/dbraw/zinc/41/60/52/555416052.db2.gz DGAHYZNEBPTNHV-RTBURBONSA-N 1 2 474.605 5.392 50 0 JKAALO Cc1cc(N2C[C@H](C)C[C@@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)Nc3ccc(F)cc3)cc12 ZINC000009598352 555416061 /nfs/dbraw/zinc/41/60/61/555416061.db2.gz SWCBKTDJEKBVLT-QZTJIDSGSA-N 1 2 462.569 5.522 50 0 JKAALO Cc1cc(N2C[C@H](C)C[C@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)NCCC3=CCCCC3)cc12 ZINC000009598346 555416069 /nfs/dbraw/zinc/41/60/69/555416069.db2.gz BLNXSNFTFZMYBN-OYRHEFFESA-N 1 2 476.665 5.751 50 0 JKAALO Cc1cc(N2C[C@H](C)C[C@@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)NC3CCCCC3)cc12 ZINC000009598356 555416120 /nfs/dbraw/zinc/41/61/20/555416120.db2.gz AMBMHFKUWPZUDM-RTBURBONSA-N 1 2 450.627 5.193 50 0 JKAALO CCCCN(CC)C(=O)CCC(=O)Nc1ccc2[nH+]c(N3C[C@H](C)C[C@H](C)C3)cc(C)c2c1 ZINC000009598441 555416435 /nfs/dbraw/zinc/41/64/35/555416435.db2.gz KAANMJQIHJELSE-BGYRXZFFSA-N 1 2 452.643 5.393 50 0 JKAALO CC[N@H+](CCCNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1)c1ccccc1 ZINC000009693718 555422947 /nfs/dbraw/zinc/42/29/47/555422947.db2.gz XLARKPKJAHEAJK-UHFFFAOYSA-N 1 2 453.011 5.602 50 0 JKAALO CC[N@@H+](CCCNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1)c1ccccc1 ZINC000009693718 555422951 /nfs/dbraw/zinc/42/29/51/555422951.db2.gz XLARKPKJAHEAJK-UHFFFAOYSA-N 1 2 453.011 5.602 50 0 JKAALO C[C@@H](c1nnc(SCC(=O)NC23CC4CC(CC(C4)C2)C3)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000009613119 555447832 /nfs/dbraw/zinc/44/78/32/555447832.db2.gz IHJFQHZZMAZWTK-MBBDBFLNSA-N 1 2 497.684 5.130 50 0 JKAALO Cc1ccc(CNC(=O)CCC(=O)Nc2ccc3[nH+]c(N4CCC(C)CC4)cc(C)c3c2)cc1 ZINC000009776818 555495051 /nfs/dbraw/zinc/49/50/51/555495051.db2.gz BEPLQYQDNCFVLV-UHFFFAOYSA-N 1 2 458.606 5.123 50 0 JKAALO C[C@@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)Nc1ccccc1-c1ccccc1 ZINC000009790705 555509712 /nfs/dbraw/zinc/50/97/12/555509712.db2.gz OJWVIMSNCTUTNS-RBUKOAKNSA-N 1 2 489.620 5.815 50 0 JKAALO Cc1[nH]c2ccccc2c1CC[NH2+][C@H](c1nnnn1-c1ccccc1C)c1ccc(Cl)cc1Cl ZINC000019848415 555509839 /nfs/dbraw/zinc/50/98/39/555509839.db2.gz NCEFEJFSKAXWRR-VWLOTQADSA-N 1 2 491.426 5.989 50 0 JKAALO O=C(Nc1cccc(C[NH+]2CCOCC2)c1)c1ccc(COc2ccc(Br)cc2)cc1 ZINC000019850840 555510829 /nfs/dbraw/zinc/51/08/29/555510829.db2.gz KPVZAKSYRGQHBY-UHFFFAOYSA-N 1 2 481.390 5.113 50 0 JKAALO CCOc1ccc([C@H](c2c(C)c(C)sc2NC(=O)c2ccc(OC)cc2)[NH+]2CCOCC2)cc1 ZINC000019880854 555526251 /nfs/dbraw/zinc/52/62/51/555526251.db2.gz HEOCUVBRLWLYCR-RUZDIDTESA-N 1 2 480.630 5.446 50 0 JKAALO CCOc1cc([C@@H]2[C@@H]3CCCC[C@@]3(O)CC[N@@H+]2CC(=O)Nc2ccc(Cl)cc2Cl)ccc1O ZINC000013607446 555531669 /nfs/dbraw/zinc/53/16/69/555531669.db2.gz ZKTHAUVEDZILFI-PISWEHOVSA-N 1 2 493.431 5.405 50 0 biogenic,in-vitro JKAALO CCOc1cc([C@@H]2[C@@H]3CCCC[C@@]3(O)CC[N@H+]2CC(=O)Nc2ccc(Cl)cc2Cl)ccc1O ZINC000013607446 555531672 /nfs/dbraw/zinc/53/16/72/555531672.db2.gz ZKTHAUVEDZILFI-PISWEHOVSA-N 1 2 493.431 5.405 50 0 biogenic,in-vitro JKAALO Cc1[nH+]c2ccccc2n1CCc1nc2c3ccccc3nc(NC[C@H](C)c3ccccc3)n2n1 ZINC000009831131 555532412 /nfs/dbraw/zinc/53/24/12/555532412.db2.gz KSDJOHVHCTXZJD-IBGZPJMESA-N 1 2 461.573 5.394 50 0 JKAALO Cc1oc2cc(OCC[N@@H+]3C[C@@H](C)O[C@@H](C)C3)ccc2c(=O)c1-c1ccc(Br)cc1 ZINC000013627216 555539663 /nfs/dbraw/zinc/53/96/63/555539663.db2.gz VJFFDXZIRBTMIZ-IYBDPMFKSA-N 1 2 472.379 5.019 50 0 JKAALO Cc1oc2cc(OCC[N@H+]3C[C@@H](C)O[C@@H](C)C3)ccc2c(=O)c1-c1ccc(Br)cc1 ZINC000013627216 555539666 /nfs/dbraw/zinc/53/96/66/555539666.db2.gz VJFFDXZIRBTMIZ-IYBDPMFKSA-N 1 2 472.379 5.019 50 0 JKAALO O=C(c1cc(-c2ccco2)nc2onc(-c3ccccc3)c21)N1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000013641683 555547808 /nfs/dbraw/zinc/54/78/08/555547808.db2.gz YSCXTMDRGJBJBA-UHFFFAOYSA-N 1 2 498.970 5.761 50 0 JKAALO C[C@@H](NC(=O)CSc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1)c1ccc(Cl)c(Cl)c1 ZINC000009847511 555548807 /nfs/dbraw/zinc/54/88/07/555548807.db2.gz LTABCMXZUGFXDF-ZIAGYGMSSA-N 1 2 496.439 5.305 50 0 JKAALO CCOc1ccc2cc(S(=O)(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)ccc2c1 ZINC000019942836 555561264 /nfs/dbraw/zinc/56/12/64/555561264.db2.gz UADCPJRCUSGCSU-UHFFFAOYSA-N 1 2 486.637 5.334 50 0 JKAALO C[C@@H](Sc1nnc([C@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1)C(=O)NCCC1=CCCCC1 ZINC000009953084 555564965 /nfs/dbraw/zinc/56/49/65/555564965.db2.gz BOYYRNIKZMTZOX-VQTJNVASSA-N 1 2 485.673 5.441 50 0 JKAALO Cc1ccc(N2C(=O)/C(=C\c3ccc4c(c3)OCO4)N=C2SCc2cn3cccc(C)c3[nH+]2)cc1 ZINC000009964019 555566022 /nfs/dbraw/zinc/56/60/22/555566022.db2.gz DZKIIZTVYAZZMZ-WSDLNYQXSA-N 1 2 482.565 5.357 50 0 JKAALO CC[C@H](c1nnc(SCC(=O)c2ccc3c(c2)-c2ccccc2C3)n1Cc1ccccc1)[NH+](C)C ZINC000009988494 555586886 /nfs/dbraw/zinc/58/68/86/555586886.db2.gz FNXBXEOGHZEGBJ-AREMUKBSSA-N 1 2 482.653 5.885 50 0 JKAALO CCOC(=O)c1c2cc(OC)c(Br)cc2oc1C[NH+]1CCN(c2ccccc2C)CC1 ZINC000010013964 555595046 /nfs/dbraw/zinc/59/50/46/555595046.db2.gz CSQQJNJFOOHFRI-UHFFFAOYSA-N 1 2 487.394 5.011 50 0 JKAALO COc1ccc([C@@H]2C(C(=O)Nc3ccccc3C(F)(F)F)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000010035404 555602848 /nfs/dbraw/zinc/60/28/48/555602848.db2.gz ZYPZOMHKBDWWCC-HSZRJFAPSA-N 1 2 478.474 5.991 50 0 JKAALO COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CC[N@@H+]2CC(=O)Nc2ccc(Cl)cc2Cl)cc1OC ZINC000013777133 555617103 /nfs/dbraw/zinc/61/71/03/555617103.db2.gz ULABSGKNSQAIOJ-ZYKLXPEUSA-N 1 2 493.431 5.317 50 0 JKAALO COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CC[N@H+]2CC(=O)Nc2ccc(Cl)cc2Cl)cc1OC ZINC000013777133 555617106 /nfs/dbraw/zinc/61/71/06/555617106.db2.gz ULABSGKNSQAIOJ-ZYKLXPEUSA-N 1 2 493.431 5.317 50 0 JKAALO Cc1cccc(C)c1-n1nnnc1[C@H](c1ccc(Cl)cc1)[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000020052415 555620261 /nfs/dbraw/zinc/62/02/61/555620261.db2.gz AWMHGZDQCFCXIC-LJAQVGFWSA-N 1 2 494.042 6.724 50 0 JKAALO CSc1nc2sc3c(c2c2nnc(SCc4cccc5ccccc54)n21)CC[N@@H+](C)C3 ZINC000020057682 555620646 /nfs/dbraw/zinc/62/06/46/555620646.db2.gz GHHYITOGDNGWHP-UHFFFAOYSA-N 1 2 463.657 5.494 50 0 JKAALO CSc1nc2sc3c(c2c2nnc(SCc4cccc5ccccc54)n21)CC[N@H+](C)C3 ZINC000020057682 555620647 /nfs/dbraw/zinc/62/06/47/555620647.db2.gz GHHYITOGDNGWHP-UHFFFAOYSA-N 1 2 463.657 5.494 50 0 JKAALO c1ccc(C[N@@H+]2CCc3c(sc4ncn5nc(CSc6nc7ccccc7o6)nc5c34)C2)cc1 ZINC000020057973 555621384 /nfs/dbraw/zinc/62/13/84/555621384.db2.gz YSQQLWOWWMLXPH-UHFFFAOYSA-N 1 2 484.610 5.331 50 0 JKAALO c1ccc(C[N@H+]2CCc3c(sc4ncn5nc(CSc6nc7ccccc7o6)nc5c34)C2)cc1 ZINC000020057973 555621388 /nfs/dbraw/zinc/62/13/88/555621388.db2.gz YSQQLWOWWMLXPH-UHFFFAOYSA-N 1 2 484.610 5.331 50 0 JKAALO c1ccc(C[N@@H+]2CCc3c(sc4ncn5nc(COc6cccc7ccccc76)nc5c34)C2)cc1 ZINC000020065805 555625585 /nfs/dbraw/zinc/62/55/85/555625585.db2.gz NCUIYQCGNQZZKJ-UHFFFAOYSA-N 1 2 477.593 5.630 50 0 JKAALO c1ccc(C[N@H+]2CCc3c(sc4ncn5nc(COc6cccc7ccccc76)nc5c34)C2)cc1 ZINC000020065805 555625588 /nfs/dbraw/zinc/62/55/88/555625588.db2.gz NCUIYQCGNQZZKJ-UHFFFAOYSA-N 1 2 477.593 5.630 50 0 JKAALO CSc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccs2)N2NC=NC2=[NH+]3)cc1 ZINC000013811284 555627609 /nfs/dbraw/zinc/62/76/09/555627609.db2.gz VIPVGUQBJJVGMS-VXKWHMMOSA-N 1 2 465.003 5.928 50 0 JKAALO CCc1ccc(CNC(=O)CCC(=O)Nc2ccc3[nH+]c(N4CCCCC4)cc(C)c3c2)cc1 ZINC000020104930 555637752 /nfs/dbraw/zinc/63/77/52/555637752.db2.gz MXYJFJVAUBQHSG-UHFFFAOYSA-N 1 2 458.606 5.131 50 0 JKAALO CCN1CC[NH+](CCCN(Cc2ccco2)C(=S)Nc2ccc(Oc3ccccc3)cc2)CC1 ZINC000020107711 555641944 /nfs/dbraw/zinc/64/19/44/555641944.db2.gz HRRDWSIFXZZNLX-UHFFFAOYSA-N 1 2 478.662 5.299 50 0 JKAALO COc1c2c(cc3c1[C@@H](CC(=O)c1cc4c(cc1C)C(C)(C)[C@@H](C)C4(C)C)[N@H+](C)CC3)OCO2 ZINC000020111945 555649037 /nfs/dbraw/zinc/64/90/37/555649037.db2.gz KFDBHIJGICYITQ-VGOFRKELSA-N 1 2 463.618 5.739 50 0 biogenic JKAALO COc1c2c(cc3c1[C@@H](CC(=O)c1cc4c(cc1C)C(C)(C)[C@@H](C)C4(C)C)[N@@H+](C)CC3)OCO2 ZINC000020111945 555649038 /nfs/dbraw/zinc/64/90/38/555649038.db2.gz KFDBHIJGICYITQ-VGOFRKELSA-N 1 2 463.618 5.739 50 0 biogenic JKAALO Cc1cc(N2C[C@H](C)C[C@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)Nc3ccc(F)cc3Cl)cc12 ZINC000020138547 555661758 /nfs/dbraw/zinc/66/17/58/555661758.db2.gz JMEBOVDIZHVQGZ-CALCHBBNSA-N 1 2 497.014 6.175 50 0 JKAALO Cc1cc(N2C[C@@H](C)C[C@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)N3CCC(C)CC3)cc12 ZINC000020138590 555662133 /nfs/dbraw/zinc/66/21/33/555662133.db2.gz YRHMYTPMNPBQNB-PMACEKPBSA-N 1 2 450.627 5.003 50 0 JKAALO O=C(c1cc(C2CC2)nc2c1c(C1CC1)nn2-c1ccccc1)N1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000013960933 555665240 /nfs/dbraw/zinc/66/52/40/555665240.db2.gz DSXLAVDSMNILHY-UHFFFAOYSA-N 1 2 495.602 5.272 50 0 JKAALO O=C(c1cc2c(s1)n(-c1ccccc1)nc2C(F)(F)F)N1CC[NH+](Cc2ccccc2)CC1 ZINC000013961140 555665575 /nfs/dbraw/zinc/66/55/75/555665575.db2.gz ASPNKSWAKAQLHT-UHFFFAOYSA-N 1 2 470.520 5.064 50 0 JKAALO COc1cc(Oc2cc[nH+]c3cc(OC)c(OC)cc32)ccc1NC(=O)N[C@@H](C)c1nccs1 ZINC000013975055 555666223 /nfs/dbraw/zinc/66/62/23/555666223.db2.gz SHPFDGWALWEPGS-AWEZNQCLSA-N 1 2 480.546 5.392 50 0 in-vitro JKAALO C[C@@H](NC(=O)CSc1nnc(C[NH+]2CCCCC2)n1Cc1ccccc1)c1ccc2ccccc2c1 ZINC000010287237 555673485 /nfs/dbraw/zinc/67/34/85/555673485.db2.gz FFBJMVRGUUTTTK-JOCHJYFZSA-N 1 2 499.684 5.435 50 0 JKAALO O=C(CSc1nnc(C[NH+]2CCCCC2)n1Cc1ccccc1)Nc1cccc(Cl)c1Cl ZINC000010289592 555674479 /nfs/dbraw/zinc/67/44/79/555674479.db2.gz UFNCXWFKNUCHBI-UHFFFAOYSA-N 1 2 490.460 5.350 50 0 JKAALO O=C(Nc1ccccc1C(=O)NCCCn1cc[nH+]c1)c1sc2cc(Cl)ccc2c1Cl ZINC000010313275 555678880 /nfs/dbraw/zinc/67/88/80/555678880.db2.gz OJPCDMUILDNQPV-UHFFFAOYSA-N 1 2 473.385 5.477 50 0 JKAALO CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CC[NH+](Cc2cccc(OC)c2)CC1 ZINC000020168644 555679193 /nfs/dbraw/zinc/67/91/93/555679193.db2.gz WEGPIALHUGRUDH-UHFFFAOYSA-N 1 2 495.670 5.115 50 0 JKAALO Clc1ccc(-c2cc3ncnc(NC[C@@H](c4cccs4)[NH+]4CCOCC4)c3s2)cc1 ZINC000014074933 555679499 /nfs/dbraw/zinc/67/94/99/555679499.db2.gz JXJHGAAZNFPBIT-SFHVURJKSA-N 1 2 457.024 5.559 50 0 JKAALO COC(=O)C[C@H]([NH2+][C@@H]1c2ccccc2C(=O)N1CCc1ccc(Cl)cc1)c1cccc(F)c1 ZINC000020169518 555680388 /nfs/dbraw/zinc/68/03/88/555680388.db2.gz KTRKOSWQQIFAEN-ZCYQVOJMSA-N 1 2 466.940 5.070 50 0 JKAALO COC(=O)C[C@@H]([NH2+][C@H]1c2ccccc2C(=O)N1CCc1ccc(Cl)cc1)c1cccc(F)c1 ZINC000020169513 555680519 /nfs/dbraw/zinc/68/05/19/555680519.db2.gz KTRKOSWQQIFAEN-ILBGXUMGSA-N 1 2 466.940 5.070 50 0 JKAALO Cc1ccc(Cl)cc1N1CC[NH+]([C@H](c2nnc(-c3ccccc3Cl)o2)c2ccccc2)CC1 ZINC000020178465 555684042 /nfs/dbraw/zinc/68/40/42/555684042.db2.gz CLRAWBDJMHNVGE-DEOSSOPVSA-N 1 2 479.411 6.263 50 0 JKAALO Cc1ccc(Cl)cc1N1CC[NH+]([C@@H](c2nnc(-c3ccccc3)o2)c2ccc(F)cc2)CC1 ZINC000020178481 555684055 /nfs/dbraw/zinc/68/40/55/555684055.db2.gz RJHKHWUIHVCMEY-XMMPIXPASA-N 1 2 462.956 5.749 50 0 JKAALO Cc1ccc(Cl)cc1N1CC[NH+]([C@H](c2nnc(-c3ccccc3)o2)c2ccc(F)cc2)CC1 ZINC000020178479 555684072 /nfs/dbraw/zinc/68/40/72/555684072.db2.gz RJHKHWUIHVCMEY-DEOSSOPVSA-N 1 2 462.956 5.749 50 0 JKAALO CCCC1=Nc2cc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)ccc2Sc2ccccc21 ZINC000020179011 555684439 /nfs/dbraw/zinc/68/44/39/555684439.db2.gz ADHYWHLBXWIXFY-UHFFFAOYSA-N 1 2 499.636 5.759 50 0 JKAALO CC[N@H+](CCCNC(=O)CN1c2ccccc2S/C(=C/c2ccc(C)cc2)C1=O)c1cccc(C)c1 ZINC000020181271 555687899 /nfs/dbraw/zinc/68/78/99/555687899.db2.gz SOQVUYLFOGTNLD-VFCFBJKWSA-N 1 2 499.680 5.816 50 0 JKAALO CC[N@@H+](CCCNC(=O)CN1c2ccccc2S/C(=C/c2ccc(C)cc2)C1=O)c1cccc(C)c1 ZINC000020181271 555687901 /nfs/dbraw/zinc/68/79/01/555687901.db2.gz SOQVUYLFOGTNLD-VFCFBJKWSA-N 1 2 499.680 5.816 50 0 JKAALO Cc1noc(C)c1COc1ccccc1C(=O)Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2 ZINC000014095489 555688211 /nfs/dbraw/zinc/68/82/11/555688211.db2.gz HDCUAZILJUFSCM-UHFFFAOYSA-N 1 2 474.586 5.138 50 0 JKAALO Cc1noc(C)c1COc1ccccc1C(=O)Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000014095489 555688214 /nfs/dbraw/zinc/68/82/14/555688214.db2.gz HDCUAZILJUFSCM-UHFFFAOYSA-N 1 2 474.586 5.138 50 0 JKAALO Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=S)N3CCC(Cc4ccccc4)CC3)cc12 ZINC000020183176 555689851 /nfs/dbraw/zinc/68/98/51/555689851.db2.gz KEVVCBUGEDETIV-UHFFFAOYSA-N 1 2 460.647 5.031 50 0 JKAALO CCOc1ccc([C@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)[NH+]2CCOCC2)cc1 ZINC000020193397 555694645 /nfs/dbraw/zinc/69/46/45/555694645.db2.gz MKLSLPHQKNVVSP-XMMPIXPASA-N 1 2 450.604 5.438 50 0 JKAALO CCOc1ccc([C@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)[NH+]2CCN(C)CC2)cc1 ZINC000020193404 555695035 /nfs/dbraw/zinc/69/50/35/555695035.db2.gz ICDTVEJVZZSAAH-RUZDIDTESA-N 1 2 463.647 5.353 50 0 JKAALO O=C(c1c[nH]c2ccccc12)[C@H]([NH2+]Cc1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1 ZINC000014124061 555695956 /nfs/dbraw/zinc/69/59/56/555695956.db2.gz VHUHSYZSMZXOTO-HHHXNRCGSA-N 1 2 451.570 5.508 50 0 JKAALO CC(=O)N(c1nc(C[NH+]2CCC(c3nc4ccccc4s3)CC2)cs1)c1ccc(C)cc1C ZINC000014129683 555699757 /nfs/dbraw/zinc/69/97/57/555699757.db2.gz ABEYABNRWFAUMW-UHFFFAOYSA-N 1 2 476.671 6.434 50 0 JKAALO COc1cc(Cl)c(C)cc1NC(=O)c1ccccc1NC(=O)C[N@H+](C)Cc1cccs1 ZINC000014138701 555704927 /nfs/dbraw/zinc/70/49/27/555704927.db2.gz QMUHBVVFKCKZIR-UHFFFAOYSA-N 1 2 457.983 5.041 50 0 JKAALO COc1cc(Cl)c(C)cc1NC(=O)c1ccccc1NC(=O)C[N@@H+](C)Cc1cccs1 ZINC000014138701 555704929 /nfs/dbraw/zinc/70/49/29/555704929.db2.gz QMUHBVVFKCKZIR-UHFFFAOYSA-N 1 2 457.983 5.041 50 0 JKAALO Cc1ccc2[nH+]c(COc3ccc(C(=O)N[C@@H](c4nccn4C)c4ccc(Cl)cc4)cc3)cn2c1 ZINC000010393132 555705024 /nfs/dbraw/zinc/70/50/24/555705024.db2.gz XDBRWWIGRAOQRI-RUZDIDTESA-N 1 2 485.975 5.128 50 0 JKAALO Cc1ccc2[nH+]c(COc3ccc(C(=O)N4CCC[C@@H](c5nc6ccccc6[nH]5)C4)cc3)cn2c1 ZINC000010547182 555726407 /nfs/dbraw/zinc/72/64/07/555726407.db2.gz DZDQATXCEBEZDC-OAQYLSRUSA-N 1 2 465.557 5.118 50 0 JKAALO O=C(Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2)c1cccnc1Sc1ccccc1 ZINC000014185540 555726614 /nfs/dbraw/zinc/72/66/14/555726614.db2.gz HKPREZUNTMRGGH-UHFFFAOYSA-N 1 2 458.612 5.500 50 0 JKAALO O=C(Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2)c1cccnc1Sc1ccccc1 ZINC000014185540 555726616 /nfs/dbraw/zinc/72/66/16/555726616.db2.gz HKPREZUNTMRGGH-UHFFFAOYSA-N 1 2 458.612 5.500 50 0 JKAALO O=C(CSc1c2cc(Cl)ccc2nc2c1CCCC2)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020239237 555733374 /nfs/dbraw/zinc/73/33/74/555733374.db2.gz FLCAWBBMFDEJBU-UHFFFAOYSA-N 1 2 466.050 5.204 50 0 JKAALO COc1ccccc1N(C(C)=O)c1nc(C[N@@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)cs1 ZINC000014244007 555745554 /nfs/dbraw/zinc/74/55/54/555745554.db2.gz XOFPUUKYBPQUNE-GOSISDBHSA-N 1 2 478.643 5.826 50 0 JKAALO COc1ccccc1N(C(C)=O)c1nc(C[N@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)cs1 ZINC000014244007 555745557 /nfs/dbraw/zinc/74/55/57/555745557.db2.gz XOFPUUKYBPQUNE-GOSISDBHSA-N 1 2 478.643 5.826 50 0 JKAALO CCN(Cc1cccc(F)c1)C(=O)CSc1nnc([C@H](C)[NH+]2CCCCC2)n1-c1ccccc1 ZINC000011216748 555767203 /nfs/dbraw/zinc/76/72/03/555767203.db2.gz URPKLZCZIQZDMU-FQEVSTJZSA-N 1 2 481.641 5.094 50 0 JKAALO C[C@H](c1nnc(SCC(=O)NCCCSc2ccccc2)n1-c1ccccc1)[NH+]1CCCCC1 ZINC000011217672 555767326 /nfs/dbraw/zinc/76/73/26/555767326.db2.gz GHDGMIQAXZYYLO-OAQYLSRUSA-N 1 2 495.718 5.205 50 0 JKAALO C[N@@H+]1CCc2c(sc3nc(SCc4ccccc4Cl)n(-c4cccc(Cl)c4)c(=O)c23)C1 ZINC000020326567 555773185 /nfs/dbraw/zinc/77/31/85/555773185.db2.gz XDQURLQUFVFREM-UHFFFAOYSA-N 1 2 488.465 6.034 50 0 JKAALO C[N@H+]1CCc2c(sc3nc(SCc4ccccc4Cl)n(-c4cccc(Cl)c4)c(=O)c23)C1 ZINC000020326567 555773188 /nfs/dbraw/zinc/77/31/88/555773188.db2.gz XDQURLQUFVFREM-UHFFFAOYSA-N 1 2 488.465 6.034 50 0 JKAALO COc1ccc(Cl)cc1C(=O)Nc1ccc2[nH+]c(Nc3cccc(C(F)(F)F)c3)cc(C)c2c1 ZINC000020532820 555803522 /nfs/dbraw/zinc/80/35/22/555803522.db2.gz ZUTVDRYXVCPLPU-UHFFFAOYSA-N 1 2 485.893 7.220 50 0 JKAALO COc1ccc(C(=O)Nc2ccc3[nH+]c(Nc4cccc(C(F)(F)F)c4)cc(C)c3c2)cc1OC ZINC000020532825 555803868 /nfs/dbraw/zinc/80/38/68/555803868.db2.gz KNOVBAZIVMCIQI-UHFFFAOYSA-N 1 2 481.474 6.575 50 0 JKAALO Cc1nc2sc3c(c2c2nc(-c4ccc(OC(C)C)cc4)nn21)CC[N@H+](Cc1ccccc1)C3 ZINC000020548273 555806653 /nfs/dbraw/zinc/80/66/53/555806653.db2.gz HHLWUHRTXSUZPC-UHFFFAOYSA-N 1 2 469.614 5.660 50 0 JKAALO Cc1nc2sc3c(c2c2nc(-c4ccc(OC(C)C)cc4)nn21)CC[N@@H+](Cc1ccccc1)C3 ZINC000020548273 555806655 /nfs/dbraw/zinc/80/66/55/555806655.db2.gz HHLWUHRTXSUZPC-UHFFFAOYSA-N 1 2 469.614 5.660 50 0 JKAALO Fc1ccc2cc(C[NH2+]Cc3cn4ccsc4n3)c(OCc3ccccc3Cl)nc2c1 ZINC000011789415 555824155 /nfs/dbraw/zinc/82/41/55/555824155.db2.gz FCJQGFVEDJBGEX-UHFFFAOYSA-N 1 2 452.942 5.605 50 0 JKAALO Cc1ccc2sc(N(CCC[NH+]3CCOCC3)C(=O)c3cc(Cl)sc3Cl)nc2c1C ZINC000020590667 555837969 /nfs/dbraw/zinc/83/79/69/555837969.db2.gz YTSVRYHKDBFBSU-UHFFFAOYSA-N 1 2 484.474 5.651 50 0 JKAALO COC(=O)c1sc2nc(C[N@H+](C)Cc3nc(-c4ccccc4)cs3)ccc2c1NC(=O)C1CC1 ZINC000015001712 555846523 /nfs/dbraw/zinc/84/65/23/555846523.db2.gz YYTCKJZQJQBROI-UHFFFAOYSA-N 1 2 492.626 5.187 50 0 JKAALO COC(=O)c1sc2nc(C[N@@H+](C)Cc3nc(-c4ccccc4)cs3)ccc2c1NC(=O)C1CC1 ZINC000015001712 555846526 /nfs/dbraw/zinc/84/65/26/555846526.db2.gz YYTCKJZQJQBROI-UHFFFAOYSA-N 1 2 492.626 5.187 50 0 JKAALO Cc1cccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)CC2)c1 ZINC000021159936 555850130 /nfs/dbraw/zinc/85/01/30/555850130.db2.gz AIRUJDWYWDUPHU-SGIRGMQISA-N 1 2 458.650 5.550 50 0 JKAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)CC1 ZINC000021160290 555850197 /nfs/dbraw/zinc/85/01/97/555850197.db2.gz IFIVURLKKUQVJW-NIRIFSCTSA-N 1 2 458.650 5.550 50 0 JKAALO Cc1nc(N2CCC(C(=O)N[C@@H](Cn3cc[nH+]c3)c3ccccc3)CC2)nc2ccc(C(C)C)cc12 ZINC000011882480 555851299 /nfs/dbraw/zinc/85/12/99/555851299.db2.gz KAKYYTQLNZTBGD-MHZLTWQESA-N 1 2 482.632 5.032 50 0 JKAALO Cc1nc(N2CCC(C(=O)N[C@H](Cn3cc[nH+]c3)c3ccccc3)CC2)nc2ccc(C(C)C)cc12 ZINC000011882481 555851328 /nfs/dbraw/zinc/85/13/28/555851328.db2.gz KAKYYTQLNZTBGD-HHHXNRCGSA-N 1 2 482.632 5.032 50 0 JKAALO Cc1nc(Nc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc(N2CCOCC2)[nH+]1 ZINC000021795593 555856435 /nfs/dbraw/zinc/85/64/35/555856435.db2.gz NDFABZAASSACCH-UHFFFAOYSA-N 1 2 472.471 5.028 50 0 JKAALO O=C(C[N@H+]1Cc2ccccc2O[C@H](c2ccsc2)C1)N1CCC[C@H]1c1nc2cc(F)ccc2[nH]1 ZINC000011909808 555856761 /nfs/dbraw/zinc/85/67/61/555856761.db2.gz PRNUSSOUKCTDRZ-UPVQGACJSA-N 1 2 476.577 5.063 50 0 JKAALO O=C(C[N@@H+]1Cc2ccccc2O[C@H](c2ccsc2)C1)N1CCC[C@H]1c1nc2cc(F)ccc2[nH]1 ZINC000011909808 555856762 /nfs/dbraw/zinc/85/67/62/555856762.db2.gz PRNUSSOUKCTDRZ-UPVQGACJSA-N 1 2 476.577 5.063 50 0 JKAALO O=C(c1c[nH]c2ccccc12)[C@H](O)[C@@H](c1ccc(Cl)cc1)[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000015017630 555858647 /nfs/dbraw/zinc/85/86/47/555858647.db2.gz AGNKGRUZCMNMIR-XNMGPUDCSA-N 1 2 494.422 5.582 50 0 JKAALO c1ccc(-c2nnc(C[NH2+]Cc3cc4cc5c(cc4nc3OCC3CCCCC3)OCO5)o2)cc1 ZINC000011912481 555861393 /nfs/dbraw/zinc/86/13/93/555861393.db2.gz VHQZQJPNVJLJGB-UHFFFAOYSA-N 1 2 472.545 5.262 50 0 JKAALO O=C1C([C@H](c2ccc(F)cc2)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)Sc2ncnn21 ZINC000022031283 555864884 /nfs/dbraw/zinc/86/48/84/555864884.db2.gz WBLWTUCPLYXVAV-VWLOTQADSA-N 1 2 499.615 5.132 50 0 JKAALO COc1ccc(/C=C/C[N@H+](C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)cc1 ZINC000015070513 555870178 /nfs/dbraw/zinc/87/01/78/555870178.db2.gz XAZFOORJEKGGSH-SNAWJCMRSA-N 1 2 492.048 5.762 50 0 JKAALO COc1ccc(/C=C/C[N@@H+](C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)cc1 ZINC000015070513 555870179 /nfs/dbraw/zinc/87/01/79/555870179.db2.gz XAZFOORJEKGGSH-SNAWJCMRSA-N 1 2 492.048 5.762 50 0 JKAALO CCOc1ccc(C[N@H+](C)Cc2nnc(SCc3ccccc3C)n2C[C@@H]2CCCO2)cc1 ZINC000015072883 555871527 /nfs/dbraw/zinc/87/15/27/555871527.db2.gz SLUQRTLDTUKPCE-DEOSSOPVSA-N 1 2 466.651 5.089 50 0 JKAALO CCOc1ccc(C[N@@H+](C)Cc2nnc(SCc3ccccc3C)n2C[C@@H]2CCCO2)cc1 ZINC000015072883 555871532 /nfs/dbraw/zinc/87/15/32/555871532.db2.gz SLUQRTLDTUKPCE-DEOSSOPVSA-N 1 2 466.651 5.089 50 0 JKAALO COc1ccc(C[N@H+](C)Cc2nc(C(c3ccccc3)c3ccccc3)no2)c2cccnc12 ZINC000015074950 555872038 /nfs/dbraw/zinc/87/20/38/555872038.db2.gz PXIJBLPGVJFGGV-UHFFFAOYSA-N 1 2 450.542 5.439 50 0 JKAALO COc1ccc(C[N@@H+](C)Cc2nc(C(c3ccccc3)c3ccccc3)no2)c2cccnc12 ZINC000015074950 555872039 /nfs/dbraw/zinc/87/20/39/555872039.db2.gz PXIJBLPGVJFGGV-UHFFFAOYSA-N 1 2 450.542 5.439 50 0 JKAALO Cc1ccc2cc(CSc3nnc([C@H](C)[NH+]4CCCCC4)n3-c3ccc(F)cc3)c(Cl)nc2c1 ZINC000015125658 555878853 /nfs/dbraw/zinc/87/88/53/555878853.db2.gz ZWYKATKOOXYPNY-SFHVURJKSA-N 1 2 496.055 6.756 50 0 JKAALO Cc1ccc(-n2cc(C[N@H+](C)Cc3nc(-c4cccnc4)no3)c(-c3cccc(C)c3)n2)cc1 ZINC000012028422 555886306 /nfs/dbraw/zinc/88/63/06/555886306.db2.gz YTDRJIDKSTVIDD-UHFFFAOYSA-N 1 2 450.546 5.233 50 0 JKAALO Cc1ccc(-n2cc(C[N@@H+](C)Cc3nc(-c4cccnc4)no3)c(-c3cccc(C)c3)n2)cc1 ZINC000012028422 555886308 /nfs/dbraw/zinc/88/63/08/555886308.db2.gz YTDRJIDKSTVIDD-UHFFFAOYSA-N 1 2 450.546 5.233 50 0 JKAALO C[N@H+](Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1)CC1=CC[C@H]2C[C@@H]1C2(C)C ZINC000012041120 555893761 /nfs/dbraw/zinc/89/37/61/555893761.db2.gz VXNXJIPBNUFSLR-REWPJTCUSA-N 1 2 480.081 6.032 50 0 JKAALO C[N@@H+](Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1)CC1=CC[C@H]2C[C@@H]1C2(C)C ZINC000012041120 555893764 /nfs/dbraw/zinc/89/37/64/555893764.db2.gz VXNXJIPBNUFSLR-REWPJTCUSA-N 1 2 480.081 6.032 50 0 JKAALO C[NH+](C)[C@H](c1nnnn1[C@@H](/C=C\c1ccc(Cl)cc1Cl)C(C)(C)C)c1ccc(Cl)cc1 ZINC000015636804 555921051 /nfs/dbraw/zinc/92/10/51/555921051.db2.gz OUWABLOVFHNQBS-BNIPRCMBSA-N 1 2 478.855 6.585 50 0 JKAALO Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(C(C)(C)C)cc1)N(CCCn1cc[nH+]c1)C3=O ZINC000015671146 555927762 /nfs/dbraw/zinc/92/77/62/555927762.db2.gz FJTPGTCODYWECR-XMMPIXPASA-N 1 2 455.558 5.231 50 0 JKAALO COc1ccc(C[N@@H+]2CCOc3c(cc(-c4cnc5ccccc5c4)cc3OC)C2)c(OC)c1 ZINC000012159979 555930373 /nfs/dbraw/zinc/93/03/73/555930373.db2.gz OUWBDGBVSMBNOZ-UHFFFAOYSA-N 1 2 456.542 5.322 50 0 JKAALO COc1ccc(C[N@H+]2CCOc3c(cc(-c4cnc5ccccc5c4)cc3OC)C2)c(OC)c1 ZINC000012159979 555930374 /nfs/dbraw/zinc/93/03/74/555930374.db2.gz OUWBDGBVSMBNOZ-UHFFFAOYSA-N 1 2 456.542 5.322 50 0 JKAALO CCC[C@@H](C)C(=O)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000022654195 555940699 /nfs/dbraw/zinc/94/06/99/555940699.db2.gz YCIRZYDVCXRPOI-KOSHJBKYSA-N 1 2 464.984 5.457 50 0 JKAALO CC[C@@H](C)C(=O)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000022649311 555940709 /nfs/dbraw/zinc/94/07/09/555940709.db2.gz RGFXGAINZYIZRJ-UZUQRXQVSA-N 1 2 450.957 5.066 50 0 JKAALO COc1cccc(CO[C@H](C[NH+]2CCN(C(=O)C3CCCCC3)CC2)c2ccc(Cl)cc2)c1 ZINC000022654600 555940729 /nfs/dbraw/zinc/94/07/29/555940729.db2.gz YMQAQUZMDTYBND-AREMUKBSSA-N 1 2 471.041 5.331 50 0 JKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)CCC3CCCC3)CC2)OCc2cccc(Cl)c2)c1 ZINC000022657399 555941070 /nfs/dbraw/zinc/94/10/70/555941070.db2.gz YYJWDEGNWRHCQM-MHZLTWQESA-N 1 2 485.068 5.721 50 0 JKAALO CC(C)(C)CC(=O)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000022667378 555942143 /nfs/dbraw/zinc/94/21/43/555942143.db2.gz WZMMPMFUERZSMY-QHCPKHFHSA-N 1 2 497.001 6.197 50 0 JKAALO Cc1ccc([C@@H](C2Sc3nc(-c4ccco4)nn3C2=O)[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000022852380 555959552 /nfs/dbraw/zinc/95/95/52/555959552.db2.gz HUYDRVSRNOFFGP-DEOSSOPVSA-N 1 2 484.625 6.109 50 0 JKAALO Cc1ccc([C@H](C2Sc3nc(-c4ccco4)nn3C2=O)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000022852406 555959579 /nfs/dbraw/zinc/95/95/79/555959579.db2.gz SPFUHWJSHZRNQX-JOCHJYFZSA-N 1 2 489.576 5.116 50 0 JKAALO Cc1nc2n(n1)C(=O)C([C@@H](c1ccccc1)N1CC[NH+](C(c3ccccc3)c3ccccc3)CC1)S2 ZINC000022852754 555960254 /nfs/dbraw/zinc/96/02/54/555960254.db2.gz XGUANDBDUCMMTB-AREMUKBSSA-N 1 2 495.652 5.301 50 0 JKAALO CCOc1ccc([C@@H](C2Sc3nc(CC)nn3C2=O)[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000022854797 555961592 /nfs/dbraw/zinc/96/15/92/555961592.db2.gz BLFXNPHGSHSASJ-QFIPXVFZSA-N 1 2 498.052 5.023 50 0 JKAALO O=c1cc(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c2cc(Cl)c(O)cc2o1 ZINC000022917309 555971015 /nfs/dbraw/zinc/97/10/15/555971015.db2.gz AALKSFICMMZWGQ-UHFFFAOYSA-N 1 2 460.961 5.059 50 0 JKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@H](c1ccccc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000022917594 555971523 /nfs/dbraw/zinc/97/15/23/555971523.db2.gz NDPLLDGUTOXKQU-MLYOZINFSA-N 1 2 479.546 5.716 50 0 JKAALO O=C(c1cc(-c2cccnc2)nc2ccccc21)N1CC[NH+](Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000012393176 555975143 /nfs/dbraw/zinc/97/51/43/555975143.db2.gz MVSMAVROJYMJIH-UHFFFAOYSA-N 1 2 476.502 5.274 50 0 JKAALO CCc1ccc2c(CN3CC[NH+](C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)cc(=O)oc2c1 ZINC000022926774 555977777 /nfs/dbraw/zinc/97/77/77/555977777.db2.gz UVSKWTPWAUCGEB-UHFFFAOYSA-N 1 2 474.551 5.541 50 0 JKAALO COc1ccc([C@@H](c2oc3ccccc3c2NC(=O)c2cccs2)[NH+]2CCN(C)CC2)cc1 ZINC000022938225 555991369 /nfs/dbraw/zinc/99/13/69/555991369.db2.gz BGRKMZRUQQDIDK-DEOSSOPVSA-N 1 2 461.587 5.092 50 0 JKAALO CSc1ccc([C@H](c2oc3ccccc3c2NC(=O)c2ccc(C)cc2)[NH+]2CCN(C)CC2)cc1 ZINC000022938330 555991800 /nfs/dbraw/zinc/99/18/00/555991800.db2.gz UDJCJCBUTYUQNQ-HHHXNRCGSA-N 1 2 485.653 6.052 50 0 JKAALO COc1ccc([C@H](c2oc3ccccc3c2NC(=O)c2ccc(C)cc2)[NH+]2CCN(C)CC2)cc1 ZINC000022938316 555991859 /nfs/dbraw/zinc/99/18/59/555991859.db2.gz JCOYVTFARWCJHG-HHHXNRCGSA-N 1 2 469.585 5.339 50 0 JKAALO Cc1[nH+]c2cc(NP3(=O)C=C(c4ccccc4)OC(c4ccccc4)=C3)ccc2n1-c1ccccc1 ZINC000012523772 555993138 /nfs/dbraw/zinc/99/31/38/555993138.db2.gz FSHSKMPJLKYDTP-UHFFFAOYSA-N 1 2 489.515 8.051 50 0 JKAALO C[N@H+](CC(=O)N1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccccc1)Cc1ccc(Cl)cc1 ZINC000012529085 555998189 /nfs/dbraw/zinc/99/81/89/555998189.db2.gz OYQLQDYVIFPCKD-NDEPHWFRSA-N 1 2 468.000 6.303 50 0 JKAALO C[N@@H+](CC(=O)N1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccccc1)Cc1ccc(Cl)cc1 ZINC000012529085 555998192 /nfs/dbraw/zinc/99/81/92/555998192.db2.gz OYQLQDYVIFPCKD-NDEPHWFRSA-N 1 2 468.000 6.303 50 0 JKAALO Cc1nn(-c2ccccc2)c2nc(-c3ccccc3)c(-c3[nH]cc[nH+]3)c(-c3ccc(N(C)C)cc3)c12 ZINC000012531163 556001267 /nfs/dbraw/zinc/00/12/67/556001267.db2.gz YOVBRMYGIBOGRD-UHFFFAOYSA-N 1 2 470.580 6.519 50 0 JKAALO Cc1oc(-c2ccc(C(=O)NCc3ccccc3F)cc2)nc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000015785930 556005462 /nfs/dbraw/zinc/00/54/62/556005462.db2.gz PJOQJEBBWYRJDZ-UHFFFAOYSA-N 1 2 484.575 5.041 50 0 JKAALO Brc1ccc([C@@H](c2nnc(-c3ccccc3)o2)[N@H+]2CC=C(c3ccccc3)CC2)cc1 ZINC000015830606 556016769 /nfs/dbraw/zinc/01/67/69/556016769.db2.gz IIXUPDRGUXMULX-DEOSSOPVSA-N 1 2 472.386 6.378 50 0 JKAALO Brc1ccc([C@@H](c2nnc(-c3ccccc3)o2)[N@@H+]2CC=C(c3ccccc3)CC2)cc1 ZINC000015830606 556016771 /nfs/dbraw/zinc/01/67/71/556016771.db2.gz IIXUPDRGUXMULX-DEOSSOPVSA-N 1 2 472.386 6.378 50 0 JKAALO CCCCOc1ccc(C(=O)Nc2sc3c(c2C(=O)OCC)CC[N@@H+](Cc2ccccc2)C3)cc1 ZINC000023153719 556024060 /nfs/dbraw/zinc/02/40/60/556024060.db2.gz UQODSLFLVAKNMD-UHFFFAOYSA-N 1 2 492.641 5.914 50 0 JKAALO CCCCOc1ccc(C(=O)Nc2sc3c(c2C(=O)OCC)CC[N@H+](Cc2ccccc2)C3)cc1 ZINC000023153719 556024061 /nfs/dbraw/zinc/02/40/61/556024061.db2.gz UQODSLFLVAKNMD-UHFFFAOYSA-N 1 2 492.641 5.914 50 0 JKAALO CCOC(=O)c1c(NC(=O)c2cccc(C(F)(F)F)c2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153720 556024086 /nfs/dbraw/zinc/02/40/86/556024086.db2.gz HDCNFXNHUARLBB-UHFFFAOYSA-N 1 2 488.531 5.754 50 0 JKAALO CCOC(=O)c1c(NC(=O)c2cccc(C(F)(F)F)c2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153720 556024088 /nfs/dbraw/zinc/02/40/88/556024088.db2.gz HDCNFXNHUARLBB-UHFFFAOYSA-N 1 2 488.531 5.754 50 0 JKAALO CCOC(=O)c1c(NC(=O)c2ccc3ccccc3c2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153716 556024108 /nfs/dbraw/zinc/02/41/08/556024108.db2.gz SUVCSSSIZBCUKJ-UHFFFAOYSA-N 1 2 470.594 5.889 50 0 JKAALO CCOC(=O)c1c(NC(=O)c2ccc3ccccc3c2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153716 556024110 /nfs/dbraw/zinc/02/41/10/556024110.db2.gz SUVCSSSIZBCUKJ-UHFFFAOYSA-N 1 2 470.594 5.889 50 0 JKAALO COC(=O)c1c(NC(=O)c2ccc(-c3ccccc3)cc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153728 556024440 /nfs/dbraw/zinc/02/44/40/556024440.db2.gz QZFBJIKYIXNOCD-UHFFFAOYSA-N 1 2 482.605 6.012 50 0 JKAALO COC(=O)c1c(NC(=O)c2ccc(-c3ccccc3)cc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153728 556024442 /nfs/dbraw/zinc/02/44/42/556024442.db2.gz QZFBJIKYIXNOCD-UHFFFAOYSA-N 1 2 482.605 6.012 50 0 JKAALO COC(=O)c1c(NC(=O)c2cc(Cl)ccc2Cl)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153731 556024524 /nfs/dbraw/zinc/02/45/24/556024524.db2.gz YHVPERGUCWTMEV-UHFFFAOYSA-N 1 2 475.397 5.652 50 0 JKAALO COC(=O)c1c(NC(=O)c2cc(Cl)ccc2Cl)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153731 556024527 /nfs/dbraw/zinc/02/45/27/556024527.db2.gz YHVPERGUCWTMEV-UHFFFAOYSA-N 1 2 475.397 5.652 50 0 JKAALO NC(=O)c1c(NC(=O)c2ccc(Oc3ccccc3)cc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153796 556024533 /nfs/dbraw/zinc/02/45/33/556024533.db2.gz KGZBOANCVGZWGF-UHFFFAOYSA-N 1 2 483.593 5.450 50 0 JKAALO NC(=O)c1c(NC(=O)c2ccc(Oc3ccccc3)cc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153796 556024536 /nfs/dbraw/zinc/02/45/36/556024536.db2.gz KGZBOANCVGZWGF-UHFFFAOYSA-N 1 2 483.593 5.450 50 0 JKAALO CCCCOc1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CC[N@@H+](Cc2ccccc2)C3)cc1 ZINC000023153738 556024585 /nfs/dbraw/zinc/02/45/85/556024585.db2.gz JBUBNMQFYFEOIG-UHFFFAOYSA-N 1 2 478.614 5.524 50 0 JKAALO CCCCOc1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CC[N@H+](Cc2ccccc2)C3)cc1 ZINC000023153738 556024588 /nfs/dbraw/zinc/02/45/88/556024588.db2.gz JBUBNMQFYFEOIG-UHFFFAOYSA-N 1 2 478.614 5.524 50 0 JKAALO CC(C)c1ccc([C@H](c2oc3ccccc3c2NC(=O)c2cccs2)[NH+]2CCOCC2)cc1 ZINC000015859429 556029703 /nfs/dbraw/zinc/02/97/03/556029703.db2.gz JHOANUYFVMKPBM-RUZDIDTESA-N 1 2 460.599 6.292 50 0 JKAALO CC(C)c1ccc([C@@H](c2oc3ccccc3c2NC(=O)c2cccs2)[NH+]2CCOCC2)cc1 ZINC000015859430 556029754 /nfs/dbraw/zinc/02/97/54/556029754.db2.gz JHOANUYFVMKPBM-VWLOTQADSA-N 1 2 460.599 6.292 50 0 JKAALO COc1ccc([C@H](c2oc3ccccc3c2NC(=O)c2ccc(C)cc2)[NH+]2CCOCC2)cc1 ZINC000015859571 556030376 /nfs/dbraw/zinc/03/03/76/556030376.db2.gz QABNFPNPLWVQML-AREMUKBSSA-N 1 2 456.542 5.424 50 0 JKAALO CCOc1ccc([C@@H](c2oc3ccccc3c2NC(=O)c2ccccc2)[NH+]2CCOCC2)cc1 ZINC000015859536 556030418 /nfs/dbraw/zinc/03/04/18/556030418.db2.gz WTQFZRRTEBXFIA-SANMLTNESA-N 1 2 456.542 5.505 50 0 JKAALO Cc1ccc(C(=O)Nc2c3ccccc3oc2[C@H](c2ccc(C(C)C)cc2)[NH+]2CCOCC2)cc1 ZINC000015859616 556030766 /nfs/dbraw/zinc/03/07/66/556030766.db2.gz DDEZZUYJELYIPS-NDEPHWFRSA-N 1 2 468.597 6.539 50 0 JKAALO CN(C(=O)C[NH+]1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)[C@@H]1CCCc2ccccc21 ZINC000023247706 556033652 /nfs/dbraw/zinc/03/36/52/556033652.db2.gz LPVNHQOVNYGQJS-MUUNZHRXSA-N 1 2 489.610 5.208 50 0 JKAALO O=C(Nc1ccc(CCc2[nH]c3ccccc3[nH+]2)cc1)c1cc(-c2ccccc2)nc2ccccc21 ZINC000015861909 556034147 /nfs/dbraw/zinc/03/41/47/556034147.db2.gz VIEYQCSCOVLEMK-UHFFFAOYSA-N 1 2 468.560 6.816 50 0 JKAALO O=C(Nc1ccc(CCc2[nH]c3ccccc3[nH+]2)cc1)c1cc(-c2ccc(F)cc2)nc2ccccc21 ZINC000015861913 556034155 /nfs/dbraw/zinc/03/41/55/556034155.db2.gz RNYVMGXRQBGWRC-UHFFFAOYSA-N 1 2 486.550 6.955 50 0 JKAALO CCOc1cc(C(=O)Nc2cccc(CCc3[nH]c4ccccc4[nH+]3)c2)cc(OCC)c1OCC ZINC000015863636 556038261 /nfs/dbraw/zinc/03/82/61/556038261.db2.gz PVDCTSFJRZZSEJ-UHFFFAOYSA-N 1 2 473.573 5.797 50 0 JKAALO Cc1ccc(-c2noc(CSc3nnc(C[NH+]4CCCCC4)n3-c3ccc(Cl)cc3)n2)cc1F ZINC000012554695 556039574 /nfs/dbraw/zinc/03/95/74/556039574.db2.gz ILJFJZOFCMNGNH-UHFFFAOYSA-N 1 2 499.015 5.696 50 0 JKAALO FC(F)(F)c1cccc(N2CC[NH+]([C@H](c3nnc(-c4ccc(Cl)cc4)o3)c3ccccc3)CC2)c1 ZINC000015864525 556039970 /nfs/dbraw/zinc/03/99/70/556039970.db2.gz JTNDIGINGHCEAC-QHCPKHFHSA-N 1 2 498.936 6.320 50 0 JKAALO Cc1cccc(N2CC[NH+]([C@@H](c3nnc(-c4ccc(Cl)cc4)o3)c3ccccc3)CC2)c1C ZINC000015864522 556040001 /nfs/dbraw/zinc/04/00/01/556040001.db2.gz JEKPGQGMSHJDHH-RUZDIDTESA-N 1 2 458.993 5.918 50 0 JKAALO O=C(Nc1ccccc1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Br)cc2)CC1 ZINC000023327394 556041727 /nfs/dbraw/zinc/04/17/27/556041727.db2.gz KIXLAPXRYZQFBS-QHCPKHFHSA-N 1 2 450.380 5.388 50 0 JKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)NCCc3ccccc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023329463 556042020 /nfs/dbraw/zinc/04/20/20/556042020.db2.gz QYINUVCKPOQNQZ-MUUNZHRXSA-N 1 2 492.063 5.476 50 0 JKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3cccc(C)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000023330179 556042278 /nfs/dbraw/zinc/04/22/78/556042278.db2.gz SJPUPCGWCNGNSE-HHHXNRCGSA-N 1 2 463.021 5.673 50 0 JKAALO O=C(C[N@@H+](Cc1cccs1)C[C@H]1CCCO1)N1N=C(c2cccs2)C[C@@H]1c1cccs1 ZINC000023330154 556042319 /nfs/dbraw/zinc/04/23/19/556042319.db2.gz UZRLEAKDVWEPLV-YLJYHZDGSA-N 1 2 471.673 5.230 50 0 JKAALO O=C(C[N@H+](Cc1cccs1)C[C@H]1CCCO1)N1N=C(c2cccs2)C[C@@H]1c1cccs1 ZINC000023330154 556042320 /nfs/dbraw/zinc/04/23/20/556042320.db2.gz UZRLEAKDVWEPLV-YLJYHZDGSA-N 1 2 471.673 5.230 50 0 JKAALO COc1ccc(CCNC(=O)N2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000023330246 556042338 /nfs/dbraw/zinc/04/23/38/556042338.db2.gz NJTQSHGENXTBEY-AREMUKBSSA-N 1 2 464.009 5.008 50 0 JKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)Cc3ccc(F)cc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023332394 556042978 /nfs/dbraw/zinc/04/29/78/556042978.db2.gz IVBQCRWLHZIEOH-MHZLTWQESA-N 1 2 481.011 5.432 50 0 JKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)Nc3ccc(F)cc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023333020 556043252 /nfs/dbraw/zinc/04/32/52/556043252.db2.gz UKESFYSFTFAGHW-SANMLTNESA-N 1 2 481.999 5.895 50 0 JKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)[C@H]3C[C@H]3c3ccccc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023334345 556044052 /nfs/dbraw/zinc/04/40/52/556044052.db2.gz PXKNLFBGPVEJFH-YTCPBCGMSA-N 1 2 489.059 5.854 50 0 JKAALO CCOc1ccccc1NC(=O)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000023335330 556044566 /nfs/dbraw/zinc/04/45/66/556044566.db2.gz ZMYHZNRQPHKCAK-UHFFFAOYSA-N 1 2 451.517 5.303 50 0 JKAALO COc1cccc(CC(=O)N2CC[NH+](C[C@@H](OCc3cccc(C)c3)c3ccc(Cl)cc3)CC2)c1 ZINC000023335322 556044669 /nfs/dbraw/zinc/04/46/69/556044669.db2.gz NQAPTEBJNBDGEA-MUUNZHRXSA-N 1 2 493.047 5.302 50 0 JKAALO COc1ccccc1C(=O)N1CC[NH+](C[C@H](OCc2cccc(C)c2)c2ccc(Cl)cc2)CC1 ZINC000023335435 556044909 /nfs/dbraw/zinc/04/49/09/556044909.db2.gz VJPOYKMZVSIXKD-MHZLTWQESA-N 1 2 479.020 5.373 50 0 JKAALO CC[C@H](C(=O)N1CC[NH+](C[C@H](OCc2cccc(C)c2)c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000023335524 556044994 /nfs/dbraw/zinc/04/49/94/556044994.db2.gz SPOIZOYMUPDYBA-VMPREFPWSA-N 1 2 491.075 6.244 50 0 JKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3ccccc3Cl)CC2)c2ccc(Cl)cc2)c1 ZINC000023335493 556045001 /nfs/dbraw/zinc/04/50/01/556045001.db2.gz FXKNYAHLWJGVCR-SANMLTNESA-N 1 2 483.439 6.018 50 0 JKAALO CC[C@@H](C(=O)N1CC[NH+](C[C@@H](OCc2ccc(C)cc2)c2cccc(OC)c2)CC1)c1ccccc1 ZINC000023335665 556045242 /nfs/dbraw/zinc/04/52/42/556045242.db2.gz GRGNRUVKMCEBMC-LOYHVIPDSA-N 1 2 486.656 5.600 50 0 JKAALO COc1cccc(NC(=O)N2CC[NH+](C[C@H](OCc3cccc(C)c3)c3ccc(Cl)cc3)CC2)c1 ZINC000023335684 556045275 /nfs/dbraw/zinc/04/52/75/556045275.db2.gz URBBOTXAHXXUEY-MHZLTWQESA-N 1 2 494.035 5.765 50 0 JKAALO COc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3ccccc3F)CC2)c2ccc(Cl)cc2)c1 ZINC000023336159 556045778 /nfs/dbraw/zinc/04/57/78/556045778.db2.gz FFYRVRRDSYGJPN-AREMUKBSSA-N 1 2 482.983 5.204 50 0 JKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3ccccc3F)CC2)c2ccc(Cl)cc2)c1 ZINC000023336158 556045824 /nfs/dbraw/zinc/04/58/24/556045824.db2.gz FFYRVRRDSYGJPN-SANMLTNESA-N 1 2 482.983 5.204 50 0 JKAALO CC[C@H](C(=O)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Br)cc2)CC1)c1ccccc1 ZINC000023336341 556046211 /nfs/dbraw/zinc/04/62/11/556046211.db2.gz NWCRGSVHHTVQJS-UIOOFZCWSA-N 1 2 477.446 5.877 50 0 JKAALO O=C(Nc1ccc(F)c(F)c1F)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023336535 556046515 /nfs/dbraw/zinc/04/65/15/556046515.db2.gz RYWWLRRVLFGGFI-HSZRJFAPSA-N 1 2 459.899 5.696 50 0 JKAALO C[C@@H](NC(=O)CSc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1)c1cccc2ccccc21 ZINC000012558546 556048307 /nfs/dbraw/zinc/04/83/07/556048307.db2.gz BITPSUUHHAPOGA-QZTJIDSGSA-N 1 2 477.609 5.152 50 0 JKAALO CCn1c2ccccc2[nH+]c1CCc1cccc(NS(=O)(=O)c2cc(Cl)ccc2OC)c1 ZINC000015870479 556050082 /nfs/dbraw/zinc/05/00/82/556050082.db2.gz RSVYREYXLLDXBG-UHFFFAOYSA-N 1 2 469.994 5.304 50 0 JKAALO CCn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1 ZINC000015870580 556050335 /nfs/dbraw/zinc/05/03/35/556050335.db2.gz SHFNKEXOBSJPSD-UHFFFAOYSA-N 1 2 461.631 5.940 50 0 JKAALO CCCn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000015870738 556050869 /nfs/dbraw/zinc/05/08/69/556050869.db2.gz MKOJOCLJFKVSHI-UHFFFAOYSA-N 1 2 453.995 5.686 50 0 JKAALO CCCn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 ZINC000015870778 556050906 /nfs/dbraw/zinc/05/09/06/556050906.db2.gz AUSJIZJQPQCTLU-UHFFFAOYSA-N 1 2 455.530 5.311 50 0 JKAALO CCCn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1 ZINC000015870770 556050914 /nfs/dbraw/zinc/05/09/14/556050914.db2.gz WNSVKKPHQAILFN-UHFFFAOYSA-N 1 2 453.995 5.686 50 0 JKAALO CCCn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1 ZINC000015870740 556050941 /nfs/dbraw/zinc/05/09/41/556050941.db2.gz NIZOFWDJTWWHRC-UHFFFAOYSA-N 1 2 475.658 6.330 50 0 JKAALO CCCn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2ccccc2Cl)cc1 ZINC000015870772 556050962 /nfs/dbraw/zinc/05/09/62/556050962.db2.gz KESZLJBHEYKLDI-UHFFFAOYSA-N 1 2 453.995 5.686 50 0 JKAALO CCOc1cc(C(=O)Nc2nc3c(s2)C[N@H+](Cc2ccccc2)CC3)cc(OCC)c1OCC ZINC000015880234 556052090 /nfs/dbraw/zinc/05/20/90/556052090.db2.gz RALKYWQGHYUAHH-UHFFFAOYSA-N 1 2 481.618 5.150 50 0 JKAALO CCOc1cc(C(=O)Nc2nc3c(s2)C[N@@H+](Cc2ccccc2)CC3)cc(OCC)c1OCC ZINC000015880234 556052093 /nfs/dbraw/zinc/05/20/93/556052093.db2.gz RALKYWQGHYUAHH-UHFFFAOYSA-N 1 2 481.618 5.150 50 0 JKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3ccc(Cl)cc3)CC2)OCc2cccc(Cl)c2)c1 ZINC000023428414 556054693 /nfs/dbraw/zinc/05/46/93/556054693.db2.gz MNDYURUCZYTOJY-AREMUKBSSA-N 1 2 499.438 5.718 50 0 JKAALO O=C(c1cccc(F)c1)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023428173 556054698 /nfs/dbraw/zinc/05/46/98/556054698.db2.gz CTPZTQLANZBNLT-VWLOTQADSA-N 1 2 488.937 5.473 50 0 JKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3ccc(Cl)cc3)CC2)OCc2cccc(Cl)c2)c1 ZINC000023428418 556054705 /nfs/dbraw/zinc/05/47/05/556054705.db2.gz MNDYURUCZYTOJY-SANMLTNESA-N 1 2 499.438 5.718 50 0 JKAALO O=C(Cc1cccs1)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023430232 556055425 /nfs/dbraw/zinc/05/54/25/556055425.db2.gz CPUXBCODNSBPJL-XMMPIXPASA-N 1 2 491.003 5.325 50 0 JKAALO COc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3cc(F)ccc3C)CC2)c2ccc(Cl)cc2)c1 ZINC000023431349 556055901 /nfs/dbraw/zinc/05/59/01/556055901.db2.gz UQCRXVSWGKTGIW-HHHXNRCGSA-N 1 2 497.010 5.512 50 0 JKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3cc(C)nc(Cl)c3)CC2)OCc2ccc(C)cc2)c1 ZINC000023431422 556055959 /nfs/dbraw/zinc/05/59/59/556055959.db2.gz NJVAZMZBOXJPBU-SANMLTNESA-N 1 2 494.035 5.076 50 0 JKAALO CC[C@H](C)CC(=O)N1CC[NH+](Cc2cccc(-c3noc(-c4cccc(C(F)(F)F)c4)n3)c2)CC1 ZINC000023437455 556058631 /nfs/dbraw/zinc/05/86/31/556058631.db2.gz MDWGEDYZKQKNIY-SFHVURJKSA-N 1 2 486.538 5.503 50 0 JKAALO CCCCOc1ccc(S(=O)(=O)N2CC[NH+]([C@@H](c3ccccc3)c3ccc(C)cc3)CC2)cc1 ZINC000023443564 556061418 /nfs/dbraw/zinc/06/14/18/556061418.db2.gz GRNFKKZMASVBGL-NDEPHWFRSA-N 1 2 478.658 5.270 50 0 JKAALO Cc1ccc([C@H](c2ccccc2)[NH+]2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000023447689 556063762 /nfs/dbraw/zinc/06/37/62/556063762.db2.gz NTZHZJROVVFBPD-DEOSSOPVSA-N 1 2 474.548 5.110 50 0 JKAALO Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(C)cc1)N1c3ccccc3N(Cc3ccccc3)C1=[NH+]2 ZINC000015911179 556065206 /nfs/dbraw/zinc/06/52/06/556065206.db2.gz ZJVLWAXIRLJGMZ-PMERELPUSA-N 1 2 481.603 7.106 50 0 JKAALO O[C@@H](COc1ccc(-c2ccccc2)cc1)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000023473247 556074342 /nfs/dbraw/zinc/07/43/42/556074342.db2.gz HQMHJHGQTPJNLZ-SSEXGKCCSA-N 1 2 478.636 5.501 50 0 JKAALO Cc1ccc(NC(=O)c2c(NC(=O)C[NH+]3CCCC3)sc3c2CC[C@@H](C(C)(C)C)C3)c(C)c1 ZINC000015946062 556082165 /nfs/dbraw/zinc/08/21/65/556082165.db2.gz SUUNODGFGHIBBZ-LJQANCHMSA-N 1 2 467.679 5.803 50 0 JKAALO COc1ccccc1NC(=O)c1c(NC(=O)C[NH+]2CCCCC2)sc2c1CC[C@@H](C(C)(C)C)C2 ZINC000015946081 556082217 /nfs/dbraw/zinc/08/22/17/556082217.db2.gz NZTPXGOWZYFJGB-GOSISDBHSA-N 1 2 483.678 5.584 50 0 JKAALO COc1ccc(NC(=O)c2c(NC(=O)C[NH+]3CCCC3)sc3c2CC[C@@H](C(C)(C)C)C3)cc1 ZINC000015946548 556083164 /nfs/dbraw/zinc/08/31/64/556083164.db2.gz JYFIQDZLEXXYOU-QGZVFWFLSA-N 1 2 469.651 5.194 50 0 JKAALO CCOc1ccc(NC(=O)c2c(NC(=O)C[NH+]3CCCC3)sc3c2CC[C@H](C(C)(C)C)C3)cc1 ZINC000015946774 556083556 /nfs/dbraw/zinc/08/35/56/556083556.db2.gz ABUUMDJDWFQAMQ-SFHVURJKSA-N 1 2 483.678 5.584 50 0 JKAALO Cc1cccc(NC(=O)c2c(NC(=O)C[NH+]3CCCC3)sc3c2CC[C@@H](C(C)(C)C)C3)c1 ZINC000015946726 556083696 /nfs/dbraw/zinc/08/36/96/556083696.db2.gz SJYDANFPSQTXSG-GOSISDBHSA-N 1 2 453.652 5.494 50 0 JKAALO CC(C)c1cccc(C(C)C)c1NC(=O)CSc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1 ZINC000012590893 556086929 /nfs/dbraw/zinc/08/69/29/556086929.db2.gz RDKDARKZZKMORN-GOSISDBHSA-N 1 2 483.657 6.007 50 0 JKAALO C[C@H](c1nnc(S[C@H](C(=O)N2CCCC2)c2ccccc2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000012616723 556091268 /nfs/dbraw/zinc/09/12/68/556091268.db2.gz JDIKHLORUBOURS-YKSBVNFPSA-N 1 2 493.652 5.409 50 0 JKAALO C[C@@H](c1nnc(S[C@H](C(=O)N2CCCC2)c2ccccc2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000012616725 556091298 /nfs/dbraw/zinc/09/12/98/556091298.db2.gz JDIKHLORUBOURS-RDPSFJRHSA-N 1 2 493.652 5.409 50 0 JKAALO Cc1cccc(-n2c(=O)c3c4c(sc3nc2SCc2cn3ccccc3[nH+]2)CCCC4)c1 ZINC000012624041 556092308 /nfs/dbraw/zinc/09/23/08/556092308.db2.gz DCVSOKIQEKZLLH-UHFFFAOYSA-N 1 2 458.612 5.574 50 0 JKAALO COc1cccc2cc([C@H](C)N(CCC[NH+]3CCOCC3)C(=S)Nc3cc(C)cc(C)c3)oc21 ZINC000015961342 556092705 /nfs/dbraw/zinc/09/27/05/556092705.db2.gz OQZDZEQCHGFKHZ-NRFANRHFSA-N 1 2 481.662 5.541 50 0 JKAALO COc1cccc2cc([C@@H](C)N(CCC[NH+]3CCOCC3)C(=S)Nc3c(C)cccc3C)oc21 ZINC000015961343 556092796 /nfs/dbraw/zinc/09/27/96/556092796.db2.gz SIYHGCZIYMLMFA-OAQYLSRUSA-N 1 2 481.662 5.541 50 0 JKAALO COc1cccc2cc([C@H](C)N(CCC[NH+]3CCOCC3)C(=S)Nc3cccc(C)c3)oc21 ZINC000015961386 556092823 /nfs/dbraw/zinc/09/28/23/556092823.db2.gz IBZRLGFGTNOTEM-FQEVSTJZSA-N 1 2 467.635 5.232 50 0 JKAALO C[C@H](c1nnc(SCc2ccccc2OC(F)F)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000012640834 556096352 /nfs/dbraw/zinc/09/63/52/556096352.db2.gz ZXYJHYNMEIUJTB-MRXNPFEDSA-N 1 2 462.541 5.847 50 0 JKAALO C[C@H](c1nnc(S[C@@H](C)C(=O)Nc2ccc(Cl)cc2F)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000012644198 556097160 /nfs/dbraw/zinc/09/71/60/556097160.db2.gz ZWZHFQLANNNVBF-OLZOCXBDSA-N 1 2 482.412 5.455 50 0 JKAALO COc1ccc(-c2nnc(SCc3cn4cc(Cl)ccc4[nH+]3)n2CCc2ccccc2)cc1 ZINC000012659291 556100064 /nfs/dbraw/zinc/10/00/64/556100064.db2.gz QZGFFQNIWBILAG-UHFFFAOYSA-N 1 2 476.005 5.790 50 0 JKAALO O=C(NCc1ccccc1C[NH+]1CCOCC1)c1ccccc1-c1ccc(C(F)(F)F)cc1 ZINC000023955879 556104297 /nfs/dbraw/zinc/10/42/97/556104297.db2.gz IGMHSLXAUVOICL-UHFFFAOYSA-N 1 2 454.492 5.135 50 0 JKAALO C[C@@H](c1nnc(SCC(=O)N(Cc2ccccc2)c2ccccc2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000012738694 556107089 /nfs/dbraw/zinc/10/70/89/556107089.db2.gz VIEGQMYMZNNZMO-FQEVSTJZSA-N 1 2 489.620 5.355 50 0 JKAALO C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(C[N@@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O ZINC000012799167 556113919 /nfs/dbraw/zinc/11/39/19/556113919.db2.gz XUQPTOWBSKKXBE-HRFSGMKKSA-N 1 2 470.598 5.054 50 0 JKAALO C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(C[N@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O ZINC000012799167 556113920 /nfs/dbraw/zinc/11/39/20/556113920.db2.gz XUQPTOWBSKKXBE-HRFSGMKKSA-N 1 2 470.598 5.054 50 0 JKAALO Clc1ccccc1C[N@@H+]1CCO[C@H](CSc2nnc(-c3ccncc3)n2Cc2ccccc2)C1 ZINC000024002145 556115915 /nfs/dbraw/zinc/11/59/15/556115915.db2.gz XPKWJBLBIIECDZ-QHCPKHFHSA-N 1 2 492.048 5.035 50 0 JKAALO Clc1ccccc1C[N@H+]1CCO[C@H](CSc2nnc(-c3ccncc3)n2Cc2ccccc2)C1 ZINC000024002145 556115916 /nfs/dbraw/zinc/11/59/16/556115916.db2.gz XPKWJBLBIIECDZ-QHCPKHFHSA-N 1 2 492.048 5.035 50 0 JKAALO CCc1cccc(CC)c1NC(=O)C[N@@H+]1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000012907555 556126576 /nfs/dbraw/zinc/12/65/76/556126576.db2.gz CMBPZHHSLYEOQS-UHFFFAOYSA-N 1 2 468.951 5.029 50 0 JKAALO CCc1cccc(CC)c1NC(=O)C[N@H+]1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000012907555 556126579 /nfs/dbraw/zinc/12/65/79/556126579.db2.gz CMBPZHHSLYEOQS-UHFFFAOYSA-N 1 2 468.951 5.029 50 0 JKAALO Cc1cc(Br)c(NC(=O)C[N@H+](Cc2ccc(F)cc2)C2CC2)c(Br)c1 ZINC000012913726 556132754 /nfs/dbraw/zinc/13/27/54/556132754.db2.gz RVILVAGKLZOERI-UHFFFAOYSA-N 1 2 470.180 5.262 50 0 JKAALO Cc1cc(Br)c(NC(=O)C[N@@H+](Cc2ccc(F)cc2)C2CC2)c(Br)c1 ZINC000012913726 556132758 /nfs/dbraw/zinc/13/27/58/556132758.db2.gz RVILVAGKLZOERI-UHFFFAOYSA-N 1 2 470.180 5.262 50 0 JKAALO COc1ccccc1NC(=O)c1ccc(NC(=O)[C@H](C)[N@H+](C)Cc2cccc(Cl)c2Cl)cc1 ZINC000016590264 556145484 /nfs/dbraw/zinc/14/54/84/556145484.db2.gz WBZYUYCXBNIYFA-INIZCTEOSA-N 1 2 486.399 5.713 50 0 JKAALO COc1ccccc1NC(=O)c1ccc(NC(=O)[C@H](C)[N@@H+](C)Cc2cccc(Cl)c2Cl)cc1 ZINC000016590264 556145488 /nfs/dbraw/zinc/14/54/88/556145488.db2.gz WBZYUYCXBNIYFA-INIZCTEOSA-N 1 2 486.399 5.713 50 0 JKAALO Cc1ccccc1-n1nnnc1[C@@H](c1ccccc1)[N@H+](C)Cc1cccc(Oc2ccccc2)c1 ZINC000016677743 556150266 /nfs/dbraw/zinc/15/02/66/556150266.db2.gz HQAGMYKFGGCHFF-MUUNZHRXSA-N 1 2 461.569 5.984 50 0 JKAALO Cc1ccccc1-n1nnnc1[C@@H](c1ccccc1)[N@@H+](C)Cc1cccc(Oc2ccccc2)c1 ZINC000016677743 556150272 /nfs/dbraw/zinc/15/02/72/556150272.db2.gz HQAGMYKFGGCHFF-MUUNZHRXSA-N 1 2 461.569 5.984 50 0 JKAALO O=C(NCc1ccccc1OC(F)(F)F)c1ccccc1-c1ccc(Cn2cc[nH+]c2)cc1 ZINC000024762406 556152236 /nfs/dbraw/zinc/15/22/36/556152236.db2.gz JAIZVYOTZUUKJK-UHFFFAOYSA-N 1 2 451.448 5.427 50 0 JKAALO CNc1nnc(Sc2nc(C[NH+]3CCCCC3)nc3scc(-c4ccccc4)c32)s1 ZINC000012938035 556152447 /nfs/dbraw/zinc/15/24/47/556152447.db2.gz NMBCRNCUEADQCM-UHFFFAOYSA-N 1 2 454.650 5.389 50 0 JKAALO Cc1ccc(-c2csc3[nH]c(CSc4[nH+]cnc5c4cnn5-c4ccccc4)nc(=O)c23)s1 ZINC000024836180 556159346 /nfs/dbraw/zinc/15/93/46/556159346.db2.gz NHRCNPXAWNLREW-UHFFFAOYSA-N 1 2 488.623 5.443 50 0 JKAALO CN(Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1)C(=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000024969245 556165667 /nfs/dbraw/zinc/16/56/67/556165667.db2.gz HGSYMFYPEMKIBF-UHFFFAOYSA-N 1 2 481.987 5.710 50 0 JKAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](CC(=O)Nc1ccccc1C(F)(F)F)CC2 ZINC000012975321 556167515 /nfs/dbraw/zinc/16/75/15/556167515.db2.gz YXUPQJFQLWPVQV-VWLOTQADSA-N 1 2 470.491 5.309 50 0 JKAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](CC(=O)Nc1ccccc1C(F)(F)F)CC2 ZINC000012975321 556167517 /nfs/dbraw/zinc/16/75/17/556167517.db2.gz YXUPQJFQLWPVQV-VWLOTQADSA-N 1 2 470.491 5.309 50 0 JKAALO Cc1ccc(-c2nc(CSc3nnc([C@H](C)[NH+]4CCCCC4)n3-c3ccc(F)cc3)no2)cc1 ZINC000025063643 556177757 /nfs/dbraw/zinc/17/77/57/556177757.db2.gz CGZMYDIDCIJKMW-SFHVURJKSA-N 1 2 478.597 5.604 50 0 JKAALO C[C@H](c1nnc(S[C@@H](C)C(=O)Nc2ccc3c(c2)CCC3)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000016920045 556180256 /nfs/dbraw/zinc/18/02/56/556180256.db2.gz CNVLECUWISMTSP-CVEARBPZSA-N 1 2 470.042 5.151 50 0 JKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3cccc4ccccc43)CC2)c2ccc(Cl)cc2)c1 ZINC000025141978 556180950 /nfs/dbraw/zinc/18/09/50/556180950.db2.gz GFFOXBMZEXINKD-SSEXGKCCSA-N 1 2 499.054 6.518 50 0 JKAALO O=C(c1cccc2ccccc21)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Br)cc2)CC1 ZINC000025142764 556181942 /nfs/dbraw/zinc/18/19/42/556181942.db2.gz FFFFQBBEEOQIDX-HHHXNRCGSA-N 1 2 485.425 6.150 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@H+](CC(=O)Nc1c(C)cccc1C(C)C)CC2 ZINC000012988936 556182748 /nfs/dbraw/zinc/18/27/48/556182748.db2.gz HAMWIMLTFXKUBK-MHZLTWQESA-N 1 2 464.631 5.783 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@@H+](CC(=O)Nc1c(C)cccc1C(C)C)CC2 ZINC000012988936 556182750 /nfs/dbraw/zinc/18/27/50/556182750.db2.gz HAMWIMLTFXKUBK-MHZLTWQESA-N 1 2 464.631 5.783 50 0 JKAALO COc1cc(Cl)c(C)cc1NC(=O)C[N@@H+]1CCc2cc(OC)c(OC)cc2[C@H]1c1cccs1 ZINC000012989978 556183388 /nfs/dbraw/zinc/18/33/88/556183388.db2.gz JWHMXUIXEKDSAG-VWLOTQADSA-N 1 2 487.021 5.322 50 0 JKAALO COc1cc(Cl)c(C)cc1NC(=O)C[N@H+]1CCc2cc(OC)c(OC)cc2[C@H]1c1cccs1 ZINC000012989978 556183392 /nfs/dbraw/zinc/18/33/92/556183392.db2.gz JWHMXUIXEKDSAG-VWLOTQADSA-N 1 2 487.021 5.322 50 0 JKAALO O=C(c1ccc2c(c1)OCCO2)C1CC[NH+](Cc2csc(-c3ccc(Cl)cc3)n2)CC1 ZINC000025154078 556194848 /nfs/dbraw/zinc/19/48/48/556194848.db2.gz BZWVBDXNGUXAFO-UHFFFAOYSA-N 1 2 454.979 5.330 50 0 JKAALO COc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(Nc2nc(N3CCCC3)cc(C)[nH+]2)cc1 ZINC000017013640 556203483 /nfs/dbraw/zinc/20/34/83/556203483.db2.gz QHTQOSCVSNDZER-UHFFFAOYSA-N 1 2 495.649 5.236 50 0 JKAALO O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000025285248 556207576 /nfs/dbraw/zinc/20/75/76/556207576.db2.gz WCKMSHNYVQQCHD-UHFFFAOYSA-N 1 2 461.414 5.089 50 0 JKAALO Cc1cc(NC(=O)c2c3ccccc3nc3c2C[N@H+](Cc2ccccc2)CC3)ccc1Br ZINC000025391404 556212436 /nfs/dbraw/zinc/21/24/36/556212436.db2.gz YYBYLQWXFKDAFL-UHFFFAOYSA-N 1 2 486.413 6.116 50 0 JKAALO Cc1cc(NC(=O)c2c3ccccc3nc3c2C[N@@H+](Cc2ccccc2)CC3)ccc1Br ZINC000025391404 556212439 /nfs/dbraw/zinc/21/24/39/556212439.db2.gz YYBYLQWXFKDAFL-UHFFFAOYSA-N 1 2 486.413 6.116 50 0 JKAALO O=C(Nc1ccc(Cl)c(Cl)c1)c1c2ccccc2nc2c1C[N@H+](Cc1ccccc1)CC2 ZINC000025426110 556214986 /nfs/dbraw/zinc/21/49/86/556214986.db2.gz MOCCRKJSZWIPAJ-UHFFFAOYSA-N 1 2 462.380 6.352 50 0 JKAALO O=C(Nc1ccc(Cl)c(Cl)c1)c1c2ccccc2nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000025426110 556214989 /nfs/dbraw/zinc/21/49/89/556214989.db2.gz MOCCRKJSZWIPAJ-UHFFFAOYSA-N 1 2 462.380 6.352 50 0 JKAALO COc1ccc(-c2nn(C[N@H+](Cc3ccc(Br)cc3)C3CC3)c(=S)n2C)cc1 ZINC000025478655 556217728 /nfs/dbraw/zinc/21/77/28/556217728.db2.gz WBVYMYBPGBFGCT-UHFFFAOYSA-N 1 2 459.413 5.011 50 0 JKAALO COc1ccc(-c2nn(C[N@@H+](Cc3ccc(Br)cc3)C3CC3)c(=S)n2C)cc1 ZINC000025478655 556217732 /nfs/dbraw/zinc/21/77/32/556217732.db2.gz WBVYMYBPGBFGCT-UHFFFAOYSA-N 1 2 459.413 5.011 50 0 JKAALO Cc1cc(N2CCCCC2)nc(Nc2ccc(NS(=O)(=O)c3cc(C(C)C)ccc3C)cc2)[nH+]1 ZINC000017121381 556219521 /nfs/dbraw/zinc/21/95/21/556219521.db2.gz MIBIGZBDRCTMSS-UHFFFAOYSA-N 1 2 479.650 5.752 50 0 JKAALO Cc1ccc2[nH+]c(COc3ccc(C(=O)N4CC=C(c5c[nH]c6ncccc56)CC4)cc3)cn2c1 ZINC000025613081 556227749 /nfs/dbraw/zinc/22/77/49/556227749.db2.gz JPOORYPZNMUGQZ-UHFFFAOYSA-N 1 2 463.541 5.028 50 0 JKAALO Clc1ccccc1[C@H](c1ccccc1)N1CC[NH+]([C@@H](c2ccccc2)c2ccccc2Cl)CC1 ZINC000025694324 556230552 /nfs/dbraw/zinc/23/05/52/556230552.db2.gz SDXOMCBRHCUNSN-KYJUHHDHSA-N 1 2 487.474 7.490 50 0 JKAALO Cc1ccc(NC(=O)[C@@H](Sc2nnc(C[NH+]3CCCC3)n2Cc2ccccc2)c2ccccc2)cc1 ZINC000025747589 556231919 /nfs/dbraw/zinc/23/19/19/556231919.db2.gz YDQLCBQYWPIJAD-MHZLTWQESA-N 1 2 497.668 5.703 50 0 JKAALO O=c1c2ccccc2[nH]c(=S)n1CC[NH+]1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000025782729 556234507 /nfs/dbraw/zinc/23/45/07/556234507.db2.gz ZCNBZFRECRPCKU-UHFFFAOYSA-N 1 2 489.591 5.561 50 0 in-vitro JKAALO Cc1ccc(Sc2ccc(NC(=O)C[NH+]3CCN(c4cccc(C)c4C)CC3)cc2)c(C)c1 ZINC000013038310 556235778 /nfs/dbraw/zinc/23/57/78/556235778.db2.gz DOGGUWORKZIYGV-UHFFFAOYSA-N 1 2 459.659 5.832 50 0 JKAALO CCOC(=O)c1sc2nc(C[NH+]3CCCCC3)nc(Oc3cccc(Cl)c3Cl)c2c1C ZINC000013040343 556243327 /nfs/dbraw/zinc/24/33/27/556243327.db2.gz BYYDSHHQFFOWRU-UHFFFAOYSA-N 1 2 480.417 6.261 50 0 JKAALO c1sc2nc(-c3ccccn3)nc(N3CCN(c4cccc[nH+]4)CC3)c2c1-c1ccccc1 ZINC000013041121 556245671 /nfs/dbraw/zinc/24/56/71/556245671.db2.gz ITMQIBOSAPQHPN-UHFFFAOYSA-N 1 2 450.571 5.142 50 0 JKAALO C[C@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000013041186 556245962 /nfs/dbraw/zinc/24/59/62/556245962.db2.gz LHMKVQHZWSTNCE-CYBMUJFWSA-N 1 2 479.852 5.527 50 0 JKAALO Cc1cc(NC(=O)c2ccc(C[N@H+](C)CC(=O)Nc3ccccc3Cl)cc2)ccc1Cl ZINC000013058208 556253484 /nfs/dbraw/zinc/25/34/84/556253484.db2.gz GVYASANSCDWSDW-UHFFFAOYSA-N 1 2 456.373 5.625 50 0 JKAALO Cc1cc(NC(=O)c2ccc(C[N@@H+](C)CC(=O)Nc3ccccc3Cl)cc2)ccc1Cl ZINC000013058208 556253488 /nfs/dbraw/zinc/25/34/88/556253488.db2.gz GVYASANSCDWSDW-UHFFFAOYSA-N 1 2 456.373 5.625 50 0 JKAALO CSc1ccc([C@@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)[NH+]2CCOCC2)cc1 ZINC000013059203 556255100 /nfs/dbraw/zinc/25/51/00/556255100.db2.gz KVQGMFPMFBYEHE-QHCPKHFHSA-N 1 2 452.645 5.761 50 0 JKAALO O=c1nc(C[N@@H+](Cc2cccs2)C[C@@H]2CCCO2)[nH]c2scc(-c3ccc(F)cc3)c21 ZINC000017308087 556255986 /nfs/dbraw/zinc/25/59/86/556255986.db2.gz ZKPGWRJPOXDSHB-KRWDZBQOSA-N 1 2 455.580 5.033 50 0 JKAALO O=c1nc(C[N@H+](Cc2cccs2)C[C@@H]2CCCO2)[nH]c2scc(-c3ccc(F)cc3)c21 ZINC000017308087 556255987 /nfs/dbraw/zinc/25/59/87/556255987.db2.gz ZKPGWRJPOXDSHB-KRWDZBQOSA-N 1 2 455.580 5.033 50 0 JKAALO Cc1ccc(S(=O)(=O)c2nc(N3c4ccc(C)cc4[C@@H]4C[N@H+](C)CC[C@@H]43)sc2Cl)cc1 ZINC000026771016 556260784 /nfs/dbraw/zinc/26/07/84/556260784.db2.gz ORCHBKUCQKIDSA-ICSRJNTNSA-N 1 2 474.051 5.186 50 0 JKAALO Cc1ccc(S(=O)(=O)c2nc(N3c4ccc(C)cc4[C@@H]4C[N@@H+](C)CC[C@@H]43)sc2Cl)cc1 ZINC000026771016 556260788 /nfs/dbraw/zinc/26/07/88/556260788.db2.gz ORCHBKUCQKIDSA-ICSRJNTNSA-N 1 2 474.051 5.186 50 0 JKAALO S=c1n(C[N@@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)nc(-c2ccco2)n1Cc1ccccc1 ZINC000013071763 556270200 /nfs/dbraw/zinc/27/02/00/556270200.db2.gz XZPZKRNEWMDFGL-HXUWFJFHSA-N 1 2 487.654 6.169 50 0 JKAALO S=c1n(C[N@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)nc(-c2ccco2)n1Cc1ccccc1 ZINC000013071763 556270204 /nfs/dbraw/zinc/27/02/04/556270204.db2.gz XZPZKRNEWMDFGL-HXUWFJFHSA-N 1 2 487.654 6.169 50 0 JKAALO CCn1c(=S)n(C[N@@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)nc1-c1ccccc1OC ZINC000013071767 556270225 /nfs/dbraw/zinc/27/02/25/556270225.db2.gz BBMRJCJBMGVZEA-QGZVFWFLSA-N 1 2 465.648 5.556 50 0 JKAALO CCn1c(=S)n(C[N@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)nc1-c1ccccc1OC ZINC000013071767 556270227 /nfs/dbraw/zinc/27/02/27/556270227.db2.gz BBMRJCJBMGVZEA-QGZVFWFLSA-N 1 2 465.648 5.556 50 0 JKAALO CCc1ccc(C[N@H+](C)Cn2nc(COc3ccc(Cl)cc3)n(Cc3ccccc3)c2=S)cc1 ZINC000013071902 556270425 /nfs/dbraw/zinc/27/04/25/556270425.db2.gz WBHVJNGDMFFNRG-UHFFFAOYSA-N 1 2 493.076 6.347 50 0 JKAALO CCc1ccc(C[N@@H+](C)Cn2nc(COc3ccc(Cl)cc3)n(Cc3ccccc3)c2=S)cc1 ZINC000013071902 556270430 /nfs/dbraw/zinc/27/04/30/556270430.db2.gz WBHVJNGDMFFNRG-UHFFFAOYSA-N 1 2 493.076 6.347 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@H+](CC(=O)Nc1cc(Cl)cc(Cl)c1)CC2 ZINC000013071954 556270465 /nfs/dbraw/zinc/27/04/65/556270465.db2.gz QIRZRXWCGDAUFE-QHCPKHFHSA-N 1 2 477.413 5.658 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@@H+](CC(=O)Nc1cc(Cl)cc(Cl)c1)CC2 ZINC000013071954 556270468 /nfs/dbraw/zinc/27/04/68/556270468.db2.gz QIRZRXWCGDAUFE-QHCPKHFHSA-N 1 2 477.413 5.658 50 0 JKAALO COc1ccc(C[N@H+](C)CC(=O)Nc2ccc(Sc3ccc(C)c(C)c3)cc2)c(OC)c1OC ZINC000013072769 556271809 /nfs/dbraw/zinc/27/18/09/556271809.db2.gz ZIUQLPPBGSOEDL-UHFFFAOYSA-N 1 2 480.630 5.551 50 0 JKAALO COc1ccc(C[N@@H+](C)CC(=O)Nc2ccc(Sc3ccc(C)c(C)c3)cc2)c(OC)c1OC ZINC000013072769 556271814 /nfs/dbraw/zinc/27/18/14/556271814.db2.gz ZIUQLPPBGSOEDL-UHFFFAOYSA-N 1 2 480.630 5.551 50 0 JKAALO S=c1n(C[N@@H+]2CCC[C@H](c3nc4ccccc4s3)C2)nc(-c2cccnc2)n1Cc1ccccc1 ZINC000013073413 556273257 /nfs/dbraw/zinc/27/32/57/556273257.db2.gz SPNITSDUQOLLNF-QFIPXVFZSA-N 1 2 498.681 5.971 50 0 JKAALO S=c1n(C[N@H+]2CCC[C@H](c3nc4ccccc4s3)C2)nc(-c2cccnc2)n1Cc1ccccc1 ZINC000013073413 556273260 /nfs/dbraw/zinc/27/32/60/556273260.db2.gz SPNITSDUQOLLNF-QFIPXVFZSA-N 1 2 498.681 5.971 50 0 JKAALO CCOc1ccc(-c2nn(C[N@H+](C)Cc3ccc(OC)cc3)c(=S)n2-c2ccccc2F)cc1 ZINC000013096079 556289690 /nfs/dbraw/zinc/28/96/90/556289690.db2.gz PVGZZFRJPCNBQJ-UHFFFAOYSA-N 1 2 478.593 5.706 50 0 JKAALO CCOc1ccc(-c2nn(C[N@@H+](C)Cc3ccc(OC)cc3)c(=S)n2-c2ccccc2F)cc1 ZINC000013096079 556289694 /nfs/dbraw/zinc/28/96/94/556289694.db2.gz PVGZZFRJPCNBQJ-UHFFFAOYSA-N 1 2 478.593 5.706 50 0 JKAALO CCc1ccc(C[N@H+](C)Cn2nc(-c3ccc(Cl)cc3)n(C[C@@H]3CCCO3)c2=S)cc1 ZINC000013097940 556295880 /nfs/dbraw/zinc/29/58/80/556295880.db2.gz SKMPWRWYWPVGLA-QFIPXVFZSA-N 1 2 457.043 5.565 50 0 JKAALO CCc1ccc(C[N@@H+](C)Cn2nc(-c3ccc(Cl)cc3)n(C[C@@H]3CCCO3)c2=S)cc1 ZINC000013097940 556295886 /nfs/dbraw/zinc/29/58/86/556295886.db2.gz SKMPWRWYWPVGLA-QFIPXVFZSA-N 1 2 457.043 5.565 50 0 JKAALO COc1ccccc1-c1nn(C[N@@H+]2CC[C@H]3CCCC[C@@H]3C2)c(=S)n1-c1ccc(Cl)cc1 ZINC000013098092 556296446 /nfs/dbraw/zinc/29/64/46/556296446.db2.gz RYGPSBWTFCLKHW-RTBURBONSA-N 1 2 469.054 6.202 50 0 JKAALO COc1ccccc1-c1nn(C[N@H+]2CC[C@H]3CCCC[C@@H]3C2)c(=S)n1-c1ccc(Cl)cc1 ZINC000013098092 556296451 /nfs/dbraw/zinc/29/64/51/556296451.db2.gz RYGPSBWTFCLKHW-RTBURBONSA-N 1 2 469.054 6.202 50 0 JKAALO Cc1cc2oc(=O)cc(C[N@H+](Cc3ccco3)Cc3ccc(C(=O)NC4CC4)cc3)c2cc1C ZINC000027576016 556299525 /nfs/dbraw/zinc/29/95/25/556299525.db2.gz GZKDXBNMAFVCKE-UHFFFAOYSA-N 1 2 456.542 5.097 50 0 JKAALO Cc1cc2oc(=O)cc(C[N@@H+](Cc3ccco3)Cc3ccc(C(=O)NC4CC4)cc3)c2cc1C ZINC000027576016 556299527 /nfs/dbraw/zinc/29/95/27/556299527.db2.gz GZKDXBNMAFVCKE-UHFFFAOYSA-N 1 2 456.542 5.097 50 0 JKAALO O=c1nc(C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)[nH]c2scc(-c3ccc(F)cc3)c21 ZINC000013112199 556312501 /nfs/dbraw/zinc/31/25/01/556312501.db2.gz VCXYCLQWBKEXGN-FQEVSTJZSA-N 1 2 477.561 5.289 50 0 JKAALO O=c1nc(C[N@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)[nH]c2scc(-c3ccc(F)cc3)c21 ZINC000013112199 556312506 /nfs/dbraw/zinc/31/25/06/556312506.db2.gz VCXYCLQWBKEXGN-FQEVSTJZSA-N 1 2 477.561 5.289 50 0 JKAALO Cc1c(=O)c2cccc(C(=O)N[C@@H](c3[nH+]ccn3C)c3cccc(F)c3)c2oc1-c1ccccc1 ZINC000018236211 556313990 /nfs/dbraw/zinc/31/39/90/556313990.db2.gz DUNJBDPQNGSDKW-HSZRJFAPSA-N 1 2 467.500 5.160 50 0 JKAALO C[C@@H](c1nnc(SCc2ccc(OC(F)(F)F)cc2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000028096785 556316036 /nfs/dbraw/zinc/31/60/36/556316036.db2.gz YRBFNRDXKDWHKG-ZDUSSCGKSA-N 1 2 456.921 5.734 50 0 JKAALO Cc1cc2oc(C(=O)NC[C@H](c3ccc(Cl)cc3)[NH+]3CCCCC3)cc(=O)c2cc1Cl ZINC000028288424 556327676 /nfs/dbraw/zinc/32/76/76/556327676.db2.gz OIEHENAIDGCLTM-HXUWFJFHSA-N 1 2 459.373 5.365 50 0 JKAALO CCN(CC)C(=O)[C@@H](Sc1nnc(C[NH+]2CCCCC2)n1Cc1ccccc1)c1ccccc1 ZINC000019297773 556338517 /nfs/dbraw/zinc/33/85/17/556338517.db2.gz QIZVNVWZVWTJCM-VWLOTQADSA-N 1 2 477.678 5.014 50 0 JKAALO C[N@H+](CC(=O)Nc1c(Cl)cccc1C(F)(F)F)Cc1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000028728316 556340754 /nfs/dbraw/zinc/34/07/54/556340754.db2.gz FSWXSSYVVGGMOD-UHFFFAOYSA-N 1 2 498.936 6.282 50 0 JKAALO C[N@@H+](CC(=O)Nc1c(Cl)cccc1C(F)(F)F)Cc1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000028728316 556340755 /nfs/dbraw/zinc/34/07/55/556340755.db2.gz FSWXSSYVVGGMOD-UHFFFAOYSA-N 1 2 498.936 6.282 50 0 JKAALO Cc1ccc(C)c(-n2cc(C[N@H+](C)Cc3nc(-c4cccnc4)no3)c(-c3ccccc3)n2)c1 ZINC000019336621 556342830 /nfs/dbraw/zinc/34/28/30/556342830.db2.gz MZRKIIURTIIAQK-UHFFFAOYSA-N 1 2 450.546 5.233 50 0 JKAALO Cc1ccc(C)c(-n2cc(C[N@@H+](C)Cc3nc(-c4cccnc4)no3)c(-c3ccccc3)n2)c1 ZINC000019336621 556342836 /nfs/dbraw/zinc/34/28/36/556342836.db2.gz MZRKIIURTIIAQK-UHFFFAOYSA-N 1 2 450.546 5.233 50 0 JKAALO Cc1cc(-c2cc(C(=O)Nc3nc(C[N@H+]4CCC[C@H](C)C4)cs3)c3c(C)noc3n2)c(C)o1 ZINC000028847827 556342940 /nfs/dbraw/zinc/34/29/40/556342940.db2.gz TXBAQONBYDKYEX-ZDUSSCGKSA-N 1 2 465.579 5.349 50 0 JKAALO Cc1cc(-c2cc(C(=O)Nc3nc(C[N@@H+]4CCC[C@H](C)C4)cs3)c3c(C)noc3n2)c(C)o1 ZINC000028847827 556342943 /nfs/dbraw/zinc/34/29/43/556342943.db2.gz TXBAQONBYDKYEX-ZDUSSCGKSA-N 1 2 465.579 5.349 50 0 JKAALO CC[C@@H](c1nnc(SCc2cc(Cl)c3c(c2)OCCO3)n1Cc1ccccc1)[NH+](C)C ZINC000013127902 556344752 /nfs/dbraw/zinc/34/47/52/556344752.db2.gz JIQODQHCFNURJX-IBGZPJMESA-N 1 2 459.015 5.056 50 0 JKAALO Clc1ccc2c(c1)[C@H]([NH+]1CCN(C(c3ccccc3)c3ccccc3)CC1)Cc1ccccc1S2 ZINC000019370930 556347102 /nfs/dbraw/zinc/34/71/02/556347102.db2.gz YZCDIXDREJEZKS-MUUNZHRXSA-N 1 2 497.107 7.496 50 0 JKAALO C[C@@H](Sc1nc(C2CCCCC2)n(-c2ccccc2)n1)C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000013129029 556350233 /nfs/dbraw/zinc/35/02/33/556350233.db2.gz VRBUENQWBDWXAA-JOCHJYFZSA-N 1 2 489.689 5.140 50 0 JKAALO COc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccc(Cl)cc2)c(OC)c1 ZINC000019625186 556358360 /nfs/dbraw/zinc/35/83/60/556358360.db2.gz HQEINFWBEIZCLH-DEOSSOPVSA-N 1 2 474.948 5.635 50 0 JKAALO Cc1ccc(CN2c3ccccc3[N@@H+](CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C2=N)cc1 ZINC000019733011 556363114 /nfs/dbraw/zinc/36/31/14/556363114.db2.gz JUSKTBCBJMYXCI-UHFFFAOYSA-N 1 2 483.656 6.462 50 0 JKAALO Cc1ccc(CN2c3ccccc3[N@H+](CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C2=N)cc1 ZINC000019733011 556363117 /nfs/dbraw/zinc/36/31/17/556363117.db2.gz JUSKTBCBJMYXCI-UHFFFAOYSA-N 1 2 483.656 6.462 50 0 JKAALO COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)[N@H+](Cc1cc(OC)c(OC)c(OC)c1)CC2 ZINC000019732514 556363155 /nfs/dbraw/zinc/36/31/55/556363155.db2.gz HYQRWCLPYGXIEP-SANMLTNESA-N 1 2 483.992 5.531 50 0 JKAALO COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)[N@@H+](Cc1cc(OC)c(OC)c(OC)c1)CC2 ZINC000019732514 556363158 /nfs/dbraw/zinc/36/31/58/556363158.db2.gz HYQRWCLPYGXIEP-SANMLTNESA-N 1 2 483.992 5.531 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)[N@H+](Cc1ccc3c(c1)OCCO3)CC2 ZINC000019771265 556368833 /nfs/dbraw/zinc/36/88/33/556368833.db2.gz RUSCTWSNCDHZCJ-AREMUKBSSA-N 1 2 451.950 5.276 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)[N@@H+](Cc1ccc3c(c1)OCCO3)CC2 ZINC000019771265 556368836 /nfs/dbraw/zinc/36/88/36/556368836.db2.gz RUSCTWSNCDHZCJ-AREMUKBSSA-N 1 2 451.950 5.276 50 0 JKAALO CCn1c2ccccc2c2cc(CN3CC[NH+](Cc4ccc(C(F)(F)F)cc4)CC3)ccc21 ZINC000019781821 556369421 /nfs/dbraw/zinc/36/94/21/556369421.db2.gz MZDWTKAXMPSJEL-UHFFFAOYSA-N 1 2 451.536 6.151 50 0 JKAALO CCOC(=O)c1c[nH+]c2ccc(C(=O)OC)cc2c1N(Cc1ccccc1)Cc1ccccc1 ZINC000019792130 556371061 /nfs/dbraw/zinc/37/10/61/556371061.db2.gz QOASALBQKCVHIH-UHFFFAOYSA-N 1 2 454.526 5.405 50 0 JKAALO O=C1C(Cl)=C(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1ccc(Cl)cc1 ZINC000019793192 556373066 /nfs/dbraw/zinc/37/30/66/556373066.db2.gz ICPQLQOMHIJZRB-UHFFFAOYSA-N 1 2 492.406 5.071 50 0 JKAALO Clc1ccc2c(c1)C[C@@H]([NH+]1CCN(CCOc3ccccc3)CC1)c1ccccc1S2 ZINC000019802215 556378751 /nfs/dbraw/zinc/37/87/51/556378751.db2.gz BSBCEHLRWDJUHZ-XMMPIXPASA-N 1 2 451.035 5.785 50 0 JKAALO Brc1ccc(-c2nnc(C[NH+](Cc3cccs3)Cc3cccs3)o2)s1 ZINC000032775794 556491042 /nfs/dbraw/zinc/49/10/42/556491042.db2.gz VNXLHRHCLKHCHT-UHFFFAOYSA-N 1 2 452.424 5.886 50 0 JKAALO Cn1cc[nH+]c1[C@H](NC(=O)c1ccc(Oc2cccc(Br)c2)nc1)c1ccc(Cl)cc1 ZINC000032926173 556543195 /nfs/dbraw/zinc/54/31/95/556543195.db2.gz GPMSBPYIEUMKSN-OAQYLSRUSA-N 1 2 497.780 5.543 50 0 JKAALO O=C(NCCn1c2ccccc2[nH+]c1CCc1ccccc1)Nc1ccc(Br)cc1F ZINC000032951482 556566951 /nfs/dbraw/zinc/56/69/51/556566951.db2.gz HIPSNIGKXVJLNL-UHFFFAOYSA-N 1 2 481.369 5.545 50 0 JKAALO COc1cc(NC(=O)Nc2ccc3[nH+]c(N4CCCCC4)cc(C)c3c2)cc(OC)c1OC ZINC000032953779 556568732 /nfs/dbraw/zinc/56/87/32/556568732.db2.gz UBQIKTJKDWPRME-UHFFFAOYSA-N 1 2 450.539 5.203 50 0 JKAALO C[N@@H+]1C[C@H](c2ccc(Cl)c(Cl)c2)[C@@]2(COc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000039314747 563136619 /nfs/dbraw/zinc/13/66/19/563136619.db2.gz BTWLIFRLOVAGRN-IAIFEWERSA-N 1 2 479.363 5.132 50 0 JKAALO C[N@H+]1C[C@H](c2ccc(Cl)c(Cl)c2)[C@@]2(COc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000039314747 563136620 /nfs/dbraw/zinc/13/66/20/563136620.db2.gz BTWLIFRLOVAGRN-IAIFEWERSA-N 1 2 479.363 5.132 50 0 JKAALO O=C(C[NH+]1CCN(c2ccccc2)CC1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 ZINC000054172789 569589347 /nfs/dbraw/zinc/58/93/47/569589347.db2.gz UYCPCKJIHXTRJD-UHFFFAOYSA-N 1 2 469.532 5.657 50 0 JKAALO Cc1oc2cc(OCC[NH+]3CCN(c4ccc(F)cc4)CC3)ccc2c(=O)c1-c1ccccc1 ZINC000054307060 569589971 /nfs/dbraw/zinc/58/99/71/569589971.db2.gz UVKAZCDDRULKBU-UHFFFAOYSA-N 1 2 458.533 5.109 50 0 JKAALO CCOC(=O)c1c2cc(O)ccc2n(-c2ccccc2)c1C[NH+]1CCN(c2ccccc2C)CC1 ZINC000054959646 569590239 /nfs/dbraw/zinc/59/02/39/569590239.db2.gz QYILPFILVRHENT-UHFFFAOYSA-N 1 2 469.585 5.143 50 0 JKAALO Cc1ccc(-n2nc(C[NH+]3CCN(c4ccccc4F)CC3)c(-c3ccccc3)c2N)cc1Cl ZINC000054649318 569590338 /nfs/dbraw/zinc/59/03/38/569590338.db2.gz NLLKFFRIJAFINE-UHFFFAOYSA-N 1 2 475.999 5.545 50 0 JKAALO Cc1ccccc1OC[C@@H](O)C[N@@H+]1CCn2c3ccc(C4CCCCC4)cc3c3c2[C@@H]1CCC3 ZINC000008453894 569591312 /nfs/dbraw/zinc/59/13/12/569591312.db2.gz ISIWOFICMJUWIO-CUBQBAPOSA-N 1 2 458.646 6.130 50 0 JKAALO Cc1ccccc1OC[C@@H](O)C[N@H+]1CCn2c3ccc(C4CCCCC4)cc3c3c2[C@@H]1CCC3 ZINC000008453894 569591313 /nfs/dbraw/zinc/59/13/13/569591313.db2.gz ISIWOFICMJUWIO-CUBQBAPOSA-N 1 2 458.646 6.130 50 0 JKAALO COC(=O)c1sc2nc(C[N@H+](C)[C@@H](C)c3nc(C)cs3)ccc2c1NC(=O)c1ccccc1 ZINC000055324875 569591630 /nfs/dbraw/zinc/59/16/30/569591630.db2.gz HMHWGUAKDJTDMM-HNNXBMFYSA-N 1 2 480.615 5.293 50 0 JKAALO COC(=O)c1sc2nc(C[N@@H+](C)[C@@H](C)c3nc(C)cs3)ccc2c1NC(=O)c1ccccc1 ZINC000055324875 569591631 /nfs/dbraw/zinc/59/16/31/569591631.db2.gz HMHWGUAKDJTDMM-HNNXBMFYSA-N 1 2 480.615 5.293 50 0 JKAALO O=C(CSc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)Nc1ccccc1Cc1ccccc1 ZINC000008710489 569595806 /nfs/dbraw/zinc/59/58/06/569595806.db2.gz BDVCKKZFDFYWOS-UHFFFAOYSA-N 1 2 483.641 5.185 50 0 JKAALO CC(C)[C@@H](c1nnnn1C(c1ccccc1)c1ccccc1)[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000057292044 569595868 /nfs/dbraw/zinc/59/58/68/569595868.db2.gz LWCWWJZAVZNASJ-PMERELPUSA-N 1 2 487.651 6.710 50 0 JKAALO c1cc(-c2nc(C[NH+]3CCN(c4ncnc5sc6c(c54)CCCC6)CC3)cs2)cs1 ZINC000057315407 569596948 /nfs/dbraw/zinc/59/69/48/569596948.db2.gz YMCQEJPRNVMMFR-UHFFFAOYSA-N 1 2 453.662 5.077 50 0 JKAALO C[C@H](Sc1nnc(C[NH+]2CCCCC2)n1-c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cn1 ZINC000008719251 569597412 /nfs/dbraw/zinc/59/74/12/569597412.db2.gz CQAYEGNJQIOOFX-HNNXBMFYSA-N 1 2 491.448 5.074 50 0 JKAALO O=C(CSc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)N1c2ccccc2Sc2ccccc21 ZINC000008721350 569598451 /nfs/dbraw/zinc/59/84/51/569598451.db2.gz KBLSVCDZAKAOHQ-UHFFFAOYSA-N 1 2 499.665 5.785 50 0 JKAALO CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc([C@H](C)[NH+](C)C)n2-c2ccc(Cl)cc2)c1C ZINC000008725885 569600575 /nfs/dbraw/zinc/60/05/75/569600575.db2.gz SMCFCGXXXPTBLF-HOCLYGCPSA-N 1 2 474.030 5.054 50 0 JKAALO O=C(CSc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)N(c1ccccc1)C1CCCCC1 ZINC000008725955 569600595 /nfs/dbraw/zinc/60/05/95/569600595.db2.gz HKJOXQZXZUEISC-UHFFFAOYSA-N 1 2 475.662 5.321 50 0 JKAALO CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc([C@@H](C)[NH+](C)C)n2-c2ccc(Cl)cc2)c1C ZINC000008725882 569600645 /nfs/dbraw/zinc/60/06/45/569600645.db2.gz SMCFCGXXXPTBLF-GDBMZVCRSA-N 1 2 474.030 5.054 50 0 JKAALO Cc1cc(C)c(NC(=O)CSc2nnc(C[NH+]3CCCCC3)n2-c2ccc(F)cc2)c(C)c1 ZINC000008727351 569601059 /nfs/dbraw/zinc/60/10/59/569601059.db2.gz OYECMQOXOZMBJI-UHFFFAOYSA-N 1 2 467.614 5.048 50 0 JKAALO O=C(c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000059497494 569606126 /nfs/dbraw/zinc/60/61/26/569606126.db2.gz CHZGOTOOGFACOA-UHFFFAOYSA-N 1 2 499.924 5.027 50 0 JKAALO COc1ccc(-c2noc(C[NH+]3CCN(c4ncnc5sc(-c6ccccc6)c(C)c54)CC3)n2)cc1 ZINC000062271376 569610495 /nfs/dbraw/zinc/61/04/95/569610495.db2.gz HCMSGFYPNCVGBE-UHFFFAOYSA-N 1 2 498.612 5.048 50 0 JKAALO Cc1ccccc1-n1c(=S)n(C[NH+](Cc2ccccc2)Cc2ccccc2)nc1-c1ccncc1 ZINC000062371664 569610761 /nfs/dbraw/zinc/61/07/61/569610761.db2.gz OCTWHIBKJBHPDK-UHFFFAOYSA-N 1 2 477.637 6.434 50 0 JKAALO COc1cc2c(cc1NC(=O)C[NH+]1CCN(c3cccc(C(F)(F)F)c3)CC1)oc1ccccc12 ZINC000062640743 569614065 /nfs/dbraw/zinc/61/40/65/569614065.db2.gz HGWGXWOSMUSIFD-UHFFFAOYSA-N 1 2 483.490 5.374 50 0 JKAALO O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H](c1ccccc1)[NH+]1CCN(c2ccccc2O)CC1 ZINC000062646944 569614201 /nfs/dbraw/zinc/61/42/01/569614201.db2.gz UNZLDSNMBFQMGB-HSZRJFAPSA-N 1 2 489.925 5.566 50 0 JKAALO O=c1nc(C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)[nH]c2scc(-c3ccc(F)cc3)c21 ZINC000062728743 569614712 /nfs/dbraw/zinc/61/47/12/569614712.db2.gz VCXYCLQWBKEXGN-HXUWFJFHSA-N 1 2 477.561 5.289 50 0 JKAALO O=c1nc(C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)[nH]c2scc(-c3ccc(F)cc3)c21 ZINC000062728743 569614713 /nfs/dbraw/zinc/61/47/13/569614713.db2.gz VCXYCLQWBKEXGN-HXUWFJFHSA-N 1 2 477.561 5.289 50 0 JKAALO Cc1oc(-c2ccc(C(=O)NCCc3cccs3)cc2)nc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000063676517 569615929 /nfs/dbraw/zinc/61/59/29/569615929.db2.gz KYHXPTMJNZTRQB-UHFFFAOYSA-N 1 2 486.641 5.006 50 0 JKAALO Cc1ccc(Nc2cc(N3CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)[nH+]c(C)n2)cc1 ZINC000033014179 569617970 /nfs/dbraw/zinc/61/79/70/569617970.db2.gz DYDWQWMFIYWVJS-UHFFFAOYSA-N 1 2 470.499 5.210 50 0 JKAALO CCCn1c(CCc2ccccc2NC(=O)Cc2ccc(OC)c(Cl)c2)[nH+]c2ccccc21 ZINC000033019775 569618753 /nfs/dbraw/zinc/61/87/53/569618753.db2.gz CZQSMIYONZIXFX-UHFFFAOYSA-N 1 2 461.993 6.075 50 0 JKAALO Cc1cc(C)n(Cc2ccc(C(=O)Nc3cccc(CCc4[nH+]c5ccccc5n4C)c3)o2)n1 ZINC000033019693 569618765 /nfs/dbraw/zinc/61/87/65/569618765.db2.gz LOIRUEKTMHFOSZ-UHFFFAOYSA-N 1 2 453.546 5.065 50 0 JKAALO Cn1c2ccc(NC(=O)CCn3c4ccccc4c4c3CCCC4)cc2[nH+]c1CCc1ccccc1 ZINC000033020608 569618870 /nfs/dbraw/zinc/61/88/70/569618870.db2.gz DOBOWQINLSLKSE-UHFFFAOYSA-N 1 2 476.624 6.221 50 0 JKAALO CCN(CC)c1cc(Nc2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)[nH+]c(C)n1 ZINC000033324515 569623531 /nfs/dbraw/zinc/62/35/31/569623531.db2.gz RCQMNHKQWPNNNZ-UHFFFAOYSA-N 1 2 480.421 5.482 50 0 JKAALO CCN(CC)c1cc(Nc2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)nc(C)[nH+]1 ZINC000033324515 569623533 /nfs/dbraw/zinc/62/35/33/569623533.db2.gz RCQMNHKQWPNNNZ-UHFFFAOYSA-N 1 2 480.421 5.482 50 0 JKAALO COc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(NC4CCCCC4)[nH+]c(C)n3)cc2)cc1 ZINC000033326891 569624049 /nfs/dbraw/zinc/62/40/49/569624049.db2.gz APMSNDRYEUSKJX-UHFFFAOYSA-N 1 2 467.595 5.083 50 0 JKAALO Cc1cccc(S(=O)(=O)Nc2ccc(Nc3cc(NC4CCCCC4)[nH+]c(C)n3)cc2)c1 ZINC000033326886 569624085 /nfs/dbraw/zinc/62/40/85/569624085.db2.gz VRLROUQGGWJWPZ-UHFFFAOYSA-N 1 2 451.596 5.382 50 0 JKAALO Cc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(NC4CCCCC4)[nH+]c(C)n3)cc2)cc1C ZINC000033326889 569624131 /nfs/dbraw/zinc/62/41/31/569624131.db2.gz XWLQNHAPGQLIBO-UHFFFAOYSA-N 1 2 465.623 5.691 50 0 JKAALO CCN(CC)c1cc(Nc2ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)nc(C)[nH+]1 ZINC000033326875 569624138 /nfs/dbraw/zinc/62/41/38/569624138.db2.gz RABVLQNJVPOYRO-UHFFFAOYSA-N 1 2 479.528 5.194 50 0 JKAALO O=C(c1cc(-c2ccc(Cl)s2)nc2ccccc21)N1CC[NH+](C/C=C\c2ccccc2)CC1 ZINC000033332317 569624750 /nfs/dbraw/zinc/62/47/50/569624750.db2.gz MZONGTOWGWXVRX-TWGQIWQCSA-N 1 2 474.029 6.088 50 0 JKAALO Fc1cccc(-c2nc3sc(N4CC[NH+](Cc5ccccc5F)CC4)nn3c2NC2CCCC2)c1 ZINC000064746734 569625602 /nfs/dbraw/zinc/62/56/02/569625602.db2.gz ZHHGCUWJNJDPNG-UHFFFAOYSA-N 1 2 494.615 5.413 50 0 JKAALO Fc1ccc(C[NH+]2CCN(c3nn4c(nc(-c5ccccc5)c4NC4CCCC4)s3)CC2)cc1 ZINC000064746748 569625751 /nfs/dbraw/zinc/62/57/51/569625751.db2.gz XLESSTVGTAWHNE-UHFFFAOYSA-N 1 2 476.625 5.274 50 0 JKAALO CC(C)(C)Nc1c(-c2ccc(F)cc2)nc2sc(N3CC[NH+](Cc4ccc(F)cc4)CC3)nn21 ZINC000064746772 569625781 /nfs/dbraw/zinc/62/57/81/569625781.db2.gz FXYCSGYZUMZLIR-UHFFFAOYSA-N 1 2 482.604 5.269 50 0 JKAALO CC(C)(C)Nc1c(-c2ccccc2)nc2sc(N3CC[NH+](Cc4ccc(F)cc4)CC3)nn21 ZINC000064746796 569625906 /nfs/dbraw/zinc/62/59/06/569625906.db2.gz ZPWFSPVLRGJKAD-UHFFFAOYSA-N 1 2 464.614 5.130 50 0 JKAALO Cc1cccc(-c2nc3sc(N4CC[NH+](Cc5ccc(F)cc5)CC4)nn3c2NC(C)(C)C)c1 ZINC000064746809 569625911 /nfs/dbraw/zinc/62/59/11/569625911.db2.gz ZINYKMQHBBAIIW-UHFFFAOYSA-N 1 2 478.641 5.438 50 0 JKAALO CCc1cccc(CC)c1NC(=O)Nc1ccc(CC2=[NH+]CCc3cc(OC)c(OC)cc32)cc1 ZINC000033718451 569631756 /nfs/dbraw/zinc/63/17/56/569631756.db2.gz HEHJFHUWSRCDHQ-UHFFFAOYSA-N 1 2 471.601 6.061 50 0 JKAALO COc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(Nc2cc(C)[nH+]c(N3CCCC3)n2)cc1 ZINC000064802112 569631950 /nfs/dbraw/zinc/63/19/50/569631950.db2.gz KDADBLUYERZEJO-UHFFFAOYSA-N 1 2 495.649 5.236 50 0 JKAALO Cc1cc(Nc2ccc(NS(=O)(=O)c3cc(F)ccc3F)cc2)nc(NC2CCCCC2)[nH+]1 ZINC000064814524 569632227 /nfs/dbraw/zinc/63/22/27/569632227.db2.gz YCIOIUNKXRVCGJ-UHFFFAOYSA-N 1 2 473.549 5.352 50 0 JKAALO CCOC(=O)CC1=CC(SCC(=O)Nc2c(C)cccc2C)=[NH+]c2cc(C)c(C)cc2N1 ZINC000064869976 569640385 /nfs/dbraw/zinc/64/03/85/569640385.db2.gz LBIFMXNMNOVDRI-UHFFFAOYSA-N 1 2 451.592 5.585 50 0 JKAALO CCOC(=O)CC1=CC(SCC(=O)Nc2cc(Cl)ccc2OC)=[NH+]c2cc(C)c(C)cc2N1 ZINC000064869996 569640388 /nfs/dbraw/zinc/64/03/88/569640388.db2.gz GAUZYVIJCYHQKD-UHFFFAOYSA-N 1 2 488.009 5.630 50 0 JKAALO Fc1ccc(Oc2nc(N3CCCCC3)nc3c2C[N@H+](Cc2ccc(C(F)(F)F)cc2)CC3)cc1 ZINC000034755489 569655678 /nfs/dbraw/zinc/65/56/78/569655678.db2.gz CHJPZNYELOLTOS-UHFFFAOYSA-N 1 2 486.513 5.975 50 0 JKAALO Fc1ccc(Oc2nc(N3CCCCC3)nc3c2C[N@@H+](Cc2ccc(C(F)(F)F)cc2)CC3)cc1 ZINC000034755489 569655679 /nfs/dbraw/zinc/65/56/79/569655679.db2.gz CHJPZNYELOLTOS-UHFFFAOYSA-N 1 2 486.513 5.975 50 0 JKAALO COc1ccc(C[N@@H+]2CCc3nc(N4CCCCC4)nc(Oc4ccc(F)c(F)c4)c3C2)cc1 ZINC000034755530 569655859 /nfs/dbraw/zinc/65/58/59/569655859.db2.gz FBKUHMNUDYDORN-UHFFFAOYSA-N 1 2 466.532 5.104 50 0 JKAALO COc1ccc(C[N@H+]2CCc3nc(N4CCCCC4)nc(Oc4ccc(F)c(F)c4)c3C2)cc1 ZINC000034755530 569655860 /nfs/dbraw/zinc/65/58/60/569655860.db2.gz FBKUHMNUDYDORN-UHFFFAOYSA-N 1 2 466.532 5.104 50 0 JKAALO CC1CCN(c2nc3c(c(Oc4ccc(F)cc4)n2)C[N@H+](Cc2ccc(F)cc2)CC3)CC1 ZINC000034755498 569655898 /nfs/dbraw/zinc/65/58/98/569655898.db2.gz RPJWAMCINIXOGA-UHFFFAOYSA-N 1 2 450.533 5.342 50 0 JKAALO CC1CCN(c2nc3c(c(Oc4ccc(F)cc4)n2)C[N@@H+](Cc2ccc(F)cc2)CC3)CC1 ZINC000034755498 569655899 /nfs/dbraw/zinc/65/58/99/569655899.db2.gz RPJWAMCINIXOGA-UHFFFAOYSA-N 1 2 450.533 5.342 50 0 JKAALO COc1ccccc1Oc1nc(N2CCC(C)CC2)nc2c1C[N@H+](Cc1ccc(C)cc1)CC2 ZINC000034755609 569656049 /nfs/dbraw/zinc/65/60/49/569656049.db2.gz PKPMAIROYVKVMH-UHFFFAOYSA-N 1 2 458.606 5.381 50 0 JKAALO COc1ccccc1Oc1nc(N2CCC(C)CC2)nc2c1C[N@@H+](Cc1ccc(C)cc1)CC2 ZINC000034755609 569656050 /nfs/dbraw/zinc/65/60/50/569656050.db2.gz PKPMAIROYVKVMH-UHFFFAOYSA-N 1 2 458.606 5.381 50 0 JKAALO CC1CCN(c2nc3c(c(Oc4cccc(F)c4)n2)C[N@H+](Cc2ccc(F)cc2)CC3)CC1 ZINC000034755737 569656097 /nfs/dbraw/zinc/65/60/97/569656097.db2.gz BWCRNWZBAYNRPL-UHFFFAOYSA-N 1 2 450.533 5.342 50 0 JKAALO CC1CCN(c2nc3c(c(Oc4cccc(F)c4)n2)C[N@@H+](Cc2ccc(F)cc2)CC3)CC1 ZINC000034755737 569656099 /nfs/dbraw/zinc/65/60/99/569656099.db2.gz BWCRNWZBAYNRPL-UHFFFAOYSA-N 1 2 450.533 5.342 50 0 JKAALO COc1cc(C[N@@H+]2CCc3nc(N(C)Cc4ccccc4)nc(Oc4cccc(C)c4)c3C2)ccc1O ZINC000034755955 569656255 /nfs/dbraw/zinc/65/62/55/569656255.db2.gz UDHWOGFIOYNSRK-UHFFFAOYSA-N 1 2 496.611 5.486 50 0 JKAALO COc1cc(C[N@H+]2CCc3nc(N(C)Cc4ccccc4)nc(Oc4cccc(C)c4)c3C2)ccc1O ZINC000034755955 569656257 /nfs/dbraw/zinc/65/62/57/569656257.db2.gz UDHWOGFIOYNSRK-UHFFFAOYSA-N 1 2 496.611 5.486 50 0 JKAALO CCCC[C@@H](CC)C(=O)N1CCCN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CC1 ZINC000034788611 569660236 /nfs/dbraw/zinc/66/02/36/569660236.db2.gz IAXOWSNOGCMTFE-ZBLYBZFDSA-N 1 2 499.696 5.112 50 0 JKAALO CCCC[C@@H](CC)C(=O)N1CCCN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CC1 ZINC000034788611 569660237 /nfs/dbraw/zinc/66/02/37/569660237.db2.gz IAXOWSNOGCMTFE-ZBLYBZFDSA-N 1 2 499.696 5.112 50 0 JKAALO O=C(c1cc(-c2ccccc2)n2nc(-c3ccccc3)cc2n1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000034831700 569664319 /nfs/dbraw/zinc/66/43/19/569664319.db2.gz GTEXHMUTYCKHQD-JLHYYAGUSA-N 1 2 499.618 5.535 50 0 JKAALO CC(C)(C)c1cc2nc(-c3ccccc3)cc(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)n2n1 ZINC000034833241 569664507 /nfs/dbraw/zinc/66/45/07/569664507.db2.gz IGAQTQWIGVSPDO-JLHYYAGUSA-N 1 2 479.628 5.165 50 0 JKAALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccccc3Br)cc1)=[NH+]CC2 ZINC000034856684 569667405 /nfs/dbraw/zinc/66/74/05/569667405.db2.gz ODEDPAUNISUZMH-UHFFFAOYSA-N 1 2 494.389 5.698 50 0 JKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)Nc3ccc(C)cc3)CC2)OCc2cccc(Cl)c2)c1 ZINC000034915582 569671846 /nfs/dbraw/zinc/67/18/46/569671846.db2.gz NKNNGWSWRSFDOP-MHZLTWQESA-N 1 2 494.035 5.765 50 0 JKAALO O=C(C1CCCCC1)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000034915507 569671869 /nfs/dbraw/zinc/67/18/69/569671869.db2.gz FTVFNBXBUCBTKH-RUZDIDTESA-N 1 2 476.995 5.601 50 0 JKAALO COc1ccc(OC)c2c(C)cc(-c3cc4c(c(OC)c3)OCC[N@H+](Cc3ccoc3)C4)nc12 ZINC000067817606 569690868 /nfs/dbraw/zinc/69/08/68/569690868.db2.gz BCAIODIFMZWEOK-UHFFFAOYSA-N 1 2 460.530 5.224 50 0 JKAALO COc1ccc(OC)c2c(C)cc(-c3cc4c(c(OC)c3)OCC[N@@H+](Cc3ccoc3)C4)nc12 ZINC000067817606 569690869 /nfs/dbraw/zinc/69/08/69/569690869.db2.gz BCAIODIFMZWEOK-UHFFFAOYSA-N 1 2 460.530 5.224 50 0 JKAALO O=c1c(Cl)c(Cl)cnn1-c1ccc(N2CCC(c3[nH]c4ccccc4[nH+]3)CC2)c(Cl)c1 ZINC000068716935 569691799 /nfs/dbraw/zinc/69/17/99/569691799.db2.gz HJZQOIHYJUDHAM-UHFFFAOYSA-N 1 2 474.779 5.453 50 0 JKAALO Cc1cnn([C@H](C)[C@@H](C)[NH+](Cc2nc(-c3ccco3)oc2C)Cc2nc(-c3ccco3)oc2C)c1 ZINC000069659391 569693658 /nfs/dbraw/zinc/69/36/58/569693658.db2.gz DHRBIJQSLQMFJV-QZTJIDSGSA-N 1 2 475.549 5.956 50 0 JKAALO C[C@@H](C[NH+]1CCN(C(=O)c2cccc(Cl)c2Cl)CC1)OC(=O)c1cccc(Cl)c1Cl ZINC000069894308 569693790 /nfs/dbraw/zinc/69/37/90/569693790.db2.gz SRSDKBNELJUZER-ZDUSSCGKSA-N 1 2 490.214 5.304 50 0 JKAALO COc1ccc([C@@H]2[NH2+][C@H](c3ccc(OC)cc3)[C@@H](c3ccccc3)C(=O)[C@H]2c2ccccc2)cc1 ZINC000072171868 569699837 /nfs/dbraw/zinc/69/98/37/569699837.db2.gz VSSKKPICNJFIMN-RLQUZOAZSA-N 1 2 463.577 6.226 50 0 JKAALO Cc1ccc(C)c(N2CCN(c3c(C(=O)N4CCCCC4)c[nH+]c4ccc(Cl)cc43)CC2)c1 ZINC000072328393 569702362 /nfs/dbraw/zinc/70/23/62/569702362.db2.gz JQXFUDVGKKQMKF-UHFFFAOYSA-N 1 2 463.025 5.458 50 0 JKAALO CCN(CC)C(=O)c1c[nH+]c2ccc(Cl)cc2c1N1CCN(c2cc(Cl)ccc2C)CC1 ZINC000072328444 569702438 /nfs/dbraw/zinc/70/24/38/569702438.db2.gz YCXNVBPVKORDRJ-UHFFFAOYSA-N 1 2 471.432 5.659 50 0 JKAALO CCN(CC)C(=O)c1c[nH+]c2ccc(Cl)cc2c1N1CCN(c2ccccc2Cl)CC1 ZINC000072328442 569702462 /nfs/dbraw/zinc/70/24/62/569702462.db2.gz MLYHVFIAEGNQSK-UHFFFAOYSA-N 1 2 457.405 5.350 50 0 JKAALO Cc1ccc(Cl)cc1N1CCN(c2c(C(=O)N3CCCCC3)c[nH+]c3ccc(Cl)cc32)CC1 ZINC000072328400 569702473 /nfs/dbraw/zinc/70/24/73/569702473.db2.gz GOGXGMRVKXOMLD-UHFFFAOYSA-N 1 2 483.443 5.803 50 0 JKAALO CCN(CC)C(=O)c1c[nH+]c2ccc(Cl)cc2c1N1CCN(c2ccc(C)cc2C)CC1 ZINC000072328436 569702533 /nfs/dbraw/zinc/70/25/33/569702533.db2.gz XIKXUCSUACQMCZ-UHFFFAOYSA-N 1 2 451.014 5.314 50 0 JKAALO COc1c2c(cc3c1[C@@H](CC(=O)c1cc4c(cc1C)C(C)(C)[C@H](C)C4(C)C)[N@H+](C)CC3)OCO2 ZINC000072330370 569702789 /nfs/dbraw/zinc/70/27/89/569702789.db2.gz KFDBHIJGICYITQ-HTAPYJJXSA-N 1 2 463.618 5.739 50 0 biogenic JKAALO COc1c2c(cc3c1[C@@H](CC(=O)c1cc4c(cc1C)C(C)(C)[C@H](C)C4(C)C)[N@@H+](C)CC3)OCO2 ZINC000072330370 569702790 /nfs/dbraw/zinc/70/27/90/569702790.db2.gz KFDBHIJGICYITQ-HTAPYJJXSA-N 1 2 463.618 5.739 50 0 biogenic JKAALO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2cccc(Br)c2)c(C)c1 ZINC000072332434 569702914 /nfs/dbraw/zinc/70/29/14/569702914.db2.gz VSKHVRSVDXGHLF-XMMPIXPASA-N 1 2 487.401 6.343 50 0 JKAALO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2cccc(Br)c2)c(C)c1 ZINC000072332435 569702993 /nfs/dbraw/zinc/70/29/93/569702993.db2.gz VSKHVRSVDXGHLF-DEOSSOPVSA-N 1 2 487.401 6.343 50 0 JKAALO O=C(NCCc1c[nH]c2ccccc12)c1ccc2cc[nH+]c(N3CCN(c4ccccc4)CC3)c2c1 ZINC000035562120 569704635 /nfs/dbraw/zinc/70/46/35/569704635.db2.gz JVDFTSUTHVDIFE-UHFFFAOYSA-N 1 2 475.596 5.015 50 0 JKAALO O=C(C[NH+]1CCN(c2nc3cc(Cl)ccc3s2)CC1)N(c1ccccc1)C1CCCCC1 ZINC000035601015 569705425 /nfs/dbraw/zinc/70/54/25/569705425.db2.gz WXWDFFFBMCLJCR-UHFFFAOYSA-N 1 2 469.054 5.438 50 0 JKAALO Cc1cccc2[nH+]c(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(Nc3ccc4c(c3)OCO4)n21 ZINC000035615949 569705525 /nfs/dbraw/zinc/70/55/25/569705525.db2.gz YWUUDLNDILQOAH-UHFFFAOYSA-N 1 2 471.601 7.083 50 0 JKAALO Clc1ccc(C(O[C@H](Cn2cc[nH+]c2)c2ccc(Cl)c(Cl)c2)c2ccc(Cl)cc2)cc1 ZINC000085406295 569710205 /nfs/dbraw/zinc/71/02/05/569710205.db2.gz DDECADOTGOOOTB-HSZRJFAPSA-N 1 2 492.233 8.044 50 0 JKAALO CCCCc1ccc(C(=O)N2CCN(c3nc(C)[nH+]c(CC)c3Cc3ccc(Cl)cc3)CC2)cc1 ZINC000035769171 569710301 /nfs/dbraw/zinc/71/03/01/569710301.db2.gz XCSFVTFLDNCHLE-UHFFFAOYSA-N 1 2 491.079 5.897 50 0 JKAALO CCc1[nH+]c(C)nc(N2CCN(C(=O)C[C@@H](C)CC(C)(C)C)CC2)c1Cc1ccc(Cl)cc1 ZINC000035769185 569710354 /nfs/dbraw/zinc/71/03/54/569710354.db2.gz ULSYHGXZCCUXFK-LJQANCHMSA-N 1 2 471.089 5.703 50 0 JKAALO Cc1nc(N2CCN(C(=O)Nc3cccc4ccccc43)CC2)c(Cc2ccc(Cl)cc2)c(C)[nH+]1 ZINC000035769302 569710442 /nfs/dbraw/zinc/71/04/42/569710442.db2.gz WUJUCROOEXZIQH-UHFFFAOYSA-N 1 2 486.019 5.845 50 0 JKAALO CCc1[nH+]c(C)nc(N2CCN(C(=O)C[C@@H](C)CC(C)(C)C)CC2)c1Cc1ccc(C)cc1 ZINC000035769235 569710473 /nfs/dbraw/zinc/71/04/73/569710473.db2.gz YVOJZJMWABBDNV-OAQYLSRUSA-N 1 2 450.671 5.358 50 0 JKAALO Cc1[nH+]c(-c2ccccc2)nc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c1C(C)C ZINC000035807569 569711658 /nfs/dbraw/zinc/71/16/58/569711658.db2.gz VWCYSWOALPOTFF-UHFFFAOYSA-N 1 2 469.416 5.845 50 0 JKAALO COc1ccccc1[C@@H](CC(=O)NC(c1ccccc1)c1ccccc1)c1c[nH+]c2c(C)cccn12 ZINC000035819986 569712599 /nfs/dbraw/zinc/71/25/99/569712599.db2.gz AJEADZKUQUFODW-AREMUKBSSA-N 1 2 475.592 6.079 50 0 JKAALO CC[C@@H](C)[N@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1ccc(Cl)cc1Cl ZINC000035844795 569715427 /nfs/dbraw/zinc/71/54/27/569715427.db2.gz HAZVOSANFLBGBM-HXUWFJFHSA-N 1 2 487.471 6.767 50 0 JKAALO CC[C@@H](C)[N@@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1ccc(Cl)cc1Cl ZINC000035844795 569715428 /nfs/dbraw/zinc/71/54/28/569715428.db2.gz HAZVOSANFLBGBM-HXUWFJFHSA-N 1 2 487.471 6.767 50 0 JKAALO Cc1ccc(CN(CCc2ccccc2)C(=O)C[N@@H+](Cc2ccc(F)c(F)c2)C[C@@H]2CCCO2)o1 ZINC000035844904 569715581 /nfs/dbraw/zinc/71/55/81/569715581.db2.gz CKFMYQZENVAGBN-DEOSSOPVSA-N 1 2 482.571 5.119 50 0 JKAALO Cc1ccc(CN(CCc2ccccc2)C(=O)C[N@H+](Cc2ccc(F)c(F)c2)C[C@@H]2CCCO2)o1 ZINC000035844904 569715582 /nfs/dbraw/zinc/71/55/82/569715582.db2.gz CKFMYQZENVAGBN-DEOSSOPVSA-N 1 2 482.571 5.119 50 0 JKAALO CCn1cc([C@@H](CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c2ccc(C)cc2)c2ccccc21 ZINC000035872111 569719207 /nfs/dbraw/zinc/71/92/07/569719207.db2.gz IVLQYZYBAPAVMS-MIANJLSGSA-N 1 2 491.679 6.349 50 0 JKAALO CCCCc1ccc(C(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3ccccc3F)CC2)cc1 ZINC000035887612 569720906 /nfs/dbraw/zinc/72/09/06/569720906.db2.gz ILIWGNPBQCBWOT-UHFFFAOYSA-N 1 2 460.597 5.128 50 0 JKAALO Cc1ccc(C)c(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)c1 ZINC000035887449 569720925 /nfs/dbraw/zinc/72/09/25/569720925.db2.gz ZHFQSCVJZPVFTL-UHFFFAOYSA-N 1 2 470.661 5.561 50 0 JKAALO CCc1ccc(C(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000035887746 569721001 /nfs/dbraw/zinc/72/10/01/569721001.db2.gz NPUMHBABOYWREK-UHFFFAOYSA-N 1 2 482.550 5.228 50 0 JKAALO Cc1nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(Cc2cccc(C(F)(F)F)c2)c(C)[nH+]1 ZINC000035887694 569721043 /nfs/dbraw/zinc/72/10/43/569721043.db2.gz VONSIPAVHKOBLG-UHFFFAOYSA-N 1 2 488.941 5.319 50 0 JKAALO Cc1nc(N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c(Cc2ccccc2Cl)c(C)[nH+]1 ZINC000035887994 569721147 /nfs/dbraw/zinc/72/11/47/569721147.db2.gz MGRWPEGXPBWGDR-UHFFFAOYSA-N 1 2 497.042 5.967 50 0 JKAALO CCc1c(C)[nH+]c(-c2cccc(C)c2)nc1N1CCN(C(=O)c2cccc(Br)c2)CC1 ZINC000035889765 569721581 /nfs/dbraw/zinc/72/15/81/569721581.db2.gz RXFMTBQYONQQDC-UHFFFAOYSA-N 1 2 479.422 5.048 50 0 JKAALO CCc1c(C)[nH+]c(-c2cccc(C)c2)nc1N1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1 ZINC000035889743 569721588 /nfs/dbraw/zinc/72/15/88/569721588.db2.gz JOSSDSGJOAEUNF-UHFFFAOYSA-N 1 2 456.634 5.583 50 0 JKAALO CCCCCc1ccc(C(=O)N2CCN(c3nc(-c4cccc(C)c4)[nH+]c(C)c3CC)CC2)cc1 ZINC000035889751 569721599 /nfs/dbraw/zinc/72/15/99/569721599.db2.gz PACCOLXLIKGJRA-UHFFFAOYSA-N 1 2 470.661 6.018 50 0 JKAALO Cc1cccc(-c2nc(N3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)c(C(C)C)c(C)[nH+]2)c1 ZINC000035889930 569721682 /nfs/dbraw/zinc/72/16/82/569721682.db2.gz IZXLUHBEATZJTE-UHFFFAOYSA-N 1 2 482.550 5.865 50 0 JKAALO Cc1cccc(-c2nc(N3CCN(C(=O)c4cccc5ccccc54)CC3)c(C(C)C)c(C)[nH+]2)c1 ZINC000035889917 569721712 /nfs/dbraw/zinc/72/17/12/569721712.db2.gz SQMCVPISDVDSSR-UHFFFAOYSA-N 1 2 464.613 5.999 50 0 JKAALO CCc1c(C)[nH+]c(-c2ccc(C)cc2)nc1N1CCN(C(=O)c2cccc3ccccc32)CC1 ZINC000035889995 569721761 /nfs/dbraw/zinc/72/17/61/569721761.db2.gz RZUXKWNNEXQKLS-UHFFFAOYSA-N 1 2 450.586 5.438 50 0 JKAALO Cc1cccc(-c2nc(N3CCN(C(=O)Nc4cccc(Cl)c4)CC3)c(C(C)C)c(C)[nH+]2)c1 ZINC000035890713 569721810 /nfs/dbraw/zinc/72/18/10/569721810.db2.gz DBWVPXASLWZPOK-UHFFFAOYSA-N 1 2 464.013 5.891 50 0 JKAALO CCc1cccc(NC(=O)N2CCN(c3nc(-c4cccc(C)c4)[nH+]c(C)c3C(C)C)CC2)c1 ZINC000035890698 569721864 /nfs/dbraw/zinc/72/18/64/569721864.db2.gz MKLLDGQMKDUIDL-UHFFFAOYSA-N 1 2 457.622 5.800 50 0 JKAALO Cc1ccc(-c2nc(N3CCN(C(=O)Nc4cccc5ccccc54)CC3)c(C(C)C)c(C)[nH+]2)cc1 ZINC000035890868 569721884 /nfs/dbraw/zinc/72/18/84/569721884.db2.gz KZKIWIDVQHSYCB-UHFFFAOYSA-N 1 2 479.628 6.391 50 0 JKAALO Cc1ccccc1NC(=O)N1CCN(c2nc(-c3ccc(C(F)(F)F)cc3)[nH+]c(C)c2C(C)C)CC1 ZINC000035890992 569722009 /nfs/dbraw/zinc/72/20/09/569722009.db2.gz GBJGBWOGVIBLHR-UHFFFAOYSA-N 1 2 497.565 6.257 50 0 JKAALO CC[N@@H+]1CCc2c(sc3nc(CCc4ccccc4)nc(N4CCN(c5ccccc5)CC4)c23)C1 ZINC000035892910 569722510 /nfs/dbraw/zinc/72/25/10/569722510.db2.gz FARKSRSITMFSET-UHFFFAOYSA-N 1 2 483.685 5.181 50 0 JKAALO CC[N@H+]1CCc2c(sc3nc(CCc4ccccc4)nc(N4CCN(c5ccccc5)CC4)c23)C1 ZINC000035892910 569722511 /nfs/dbraw/zinc/72/25/11/569722511.db2.gz FARKSRSITMFSET-UHFFFAOYSA-N 1 2 483.685 5.181 50 0 JKAALO CCc1[nH+]c(C(C)C)nc(N2CCN(C(=O)NC(C)C)CC2)c1Cc1cccc(C(F)(F)F)c1 ZINC000095538624 569726141 /nfs/dbraw/zinc/72/61/41/569726141.db2.gz PTEKPDIKMWQEAP-UHFFFAOYSA-N 1 2 477.575 5.012 50 0 JKAALO CC(C)C(=O)N1CC[NH+](Cc2c(-c3ccc(F)cc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000095546630 569727191 /nfs/dbraw/zinc/72/71/91/569727191.db2.gz PILMTKSLLQZAIT-UHFFFAOYSA-N 1 2 456.565 5.108 50 0 JKAALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccccc3C(C)C)cc1)=[NH+]CC2 ZINC000095929420 569730558 /nfs/dbraw/zinc/73/05/58/569730558.db2.gz QBFISBIMCHCDAI-UHFFFAOYSA-N 1 2 457.574 6.059 50 0 JKAALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3cccc4ccccc43)cc1)=[NH+]CC2 ZINC000095929423 569730572 /nfs/dbraw/zinc/73/05/72/569730572.db2.gz RXJKHZRGPSZJOS-UHFFFAOYSA-N 1 2 465.553 6.089 50 0 JKAALO C[C@H](NC(=O)CN1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1cc2ccccc2o1 ZINC000095989744 569731749 /nfs/dbraw/zinc/73/17/49/569731749.db2.gz SQMAXVRYDWFGSQ-FQEVSTJZSA-N 1 2 489.566 5.295 50 0 JKAALO CSc1ccc(C2=C(C(=O)Nc3ccc(C)cc3C)[C@@H](C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000096191722 569737129 /nfs/dbraw/zinc/73/71/29/569737129.db2.gz RHCVEXYIAMCUSB-GOSISDBHSA-N 1 2 454.599 6.087 50 0 JKAALO Cc1ccc(S(=O)(=O)N(Cc2[nH+]ccn2Cc2ccc(Cl)c(Cl)c2)CC2CC2)cc1 ZINC000035979909 569741580 /nfs/dbraw/zinc/74/15/80/569741580.db2.gz PMRRWHOXWWRTQB-UHFFFAOYSA-N 1 2 464.418 5.148 50 0 JKAALO O=C(c1ccc(F)cc1)N(Cc1[nH+]ccn1Cc1ccc(Cl)cc1Cl)C1CCCCC1 ZINC000035979660 569741593 /nfs/dbraw/zinc/74/15/93/569741593.db2.gz MADKVNCZGYOJTC-UHFFFAOYSA-N 1 2 460.380 6.352 50 0 JKAALO COCCN(Cc1[nH+]ccn1Cc1ccc(Cl)cc1Cl)C(=O)c1ccc(Cl)cc1 ZINC000035979626 569741596 /nfs/dbraw/zinc/74/15/96/569741596.db2.gz WZPOWKXAGAJAFD-UHFFFAOYSA-N 1 2 452.769 5.180 50 0 JKAALO Cc1ccc(C(=O)N(Cc2ccco2)Cc2[nH+]ccn2Cc2cccc(C(F)(F)F)c2)cc1 ZINC000035979939 569741625 /nfs/dbraw/zinc/74/16/25/569741625.db2.gz AWEPFVNWPSDQTJ-UHFFFAOYSA-N 1 2 453.464 5.694 50 0 JKAALO COCCN(Cc1[nH+]ccn1Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccc(Cl)cc1 ZINC000035979784 569741653 /nfs/dbraw/zinc/74/16/53/569741653.db2.gz VLLDGVACKUFCJC-UHFFFAOYSA-N 1 2 452.769 5.180 50 0 JKAALO Cc1ccc(C(=O)N(Cc2ccco2)Cc2[nH+]ccn2Cc2ccc(C(F)(F)F)cc2)cc1 ZINC000035981314 569742655 /nfs/dbraw/zinc/74/26/55/569742655.db2.gz YDFHUFPCNSOOQV-UHFFFAOYSA-N 1 2 453.464 5.694 50 0 JKAALO Cc1ccc(CN(CCc2ccccc2)C(=O)C[N@@H+](Cc2cccc(F)c2F)C[C@@H]2CCCO2)o1 ZINC000096791855 569743074 /nfs/dbraw/zinc/74/30/74/569743074.db2.gz GTUXHVZHMCPLLY-DEOSSOPVSA-N 1 2 482.571 5.119 50 0 JKAALO Cc1ccc(CN(CCc2ccccc2)C(=O)C[N@H+](Cc2cccc(F)c2F)C[C@@H]2CCCO2)o1 ZINC000096791855 569743075 /nfs/dbraw/zinc/74/30/75/569743075.db2.gz GTUXHVZHMCPLLY-DEOSSOPVSA-N 1 2 482.571 5.119 50 0 JKAALO COc1ccc2c(c1)c(C(=O)C[NH+]1CCN(c3ccccc3)CC1)c(C)n2Cc1ccccc1 ZINC000036006970 569747584 /nfs/dbraw/zinc/74/75/84/569747584.db2.gz GKKFYOGXJCTATK-UHFFFAOYSA-N 1 2 453.586 5.012 50 0 JKAALO COc1cc2c(cc1OC)[C@H](CNC(=O)c1ccccc1Cl)[N@H+](Cc1ccc(F)cc1)CC2 ZINC000036040788 569753309 /nfs/dbraw/zinc/75/33/09/569753309.db2.gz RFPBLHCGKGJZEZ-QHCPKHFHSA-N 1 2 468.956 5.026 50 0 JKAALO COc1cc2c(cc1OC)[C@H](CNC(=O)c1ccccc1Cl)[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000036040788 569753311 /nfs/dbraw/zinc/75/33/11/569753311.db2.gz RFPBLHCGKGJZEZ-QHCPKHFHSA-N 1 2 468.956 5.026 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)c1ccccc1Cl)[N@H+](Cc1ccc(F)cc1)CC2 ZINC000036040789 569753349 /nfs/dbraw/zinc/75/33/49/569753349.db2.gz RFPBLHCGKGJZEZ-HSZRJFAPSA-N 1 2 468.956 5.026 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)c1ccccc1Cl)[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000036040789 569753350 /nfs/dbraw/zinc/75/33/50/569753350.db2.gz RFPBLHCGKGJZEZ-HSZRJFAPSA-N 1 2 468.956 5.026 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)c1ccccc1Cl)[N@H+](Cc1ccc(C)cc1)CC2 ZINC000036040965 569753444 /nfs/dbraw/zinc/75/34/44/569753444.db2.gz NVKRZKYFSAHNEQ-XMMPIXPASA-N 1 2 464.993 5.195 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)c1ccccc1Cl)[N@@H+](Cc1ccc(C)cc1)CC2 ZINC000036040965 569753445 /nfs/dbraw/zinc/75/34/45/569753445.db2.gz NVKRZKYFSAHNEQ-XMMPIXPASA-N 1 2 464.993 5.195 50 0 JKAALO COc1cc2c(cc1OC)[C@@H]([C@H](C)NC(=O)c1ccc(C)cc1)[N@H+](Cc1ccc(F)cc1)CC2 ZINC000036042931 569754234 /nfs/dbraw/zinc/75/42/34/569754234.db2.gz LAHGLKOMEZTPJG-UZTOHYMASA-N 1 2 462.565 5.069 50 0 JKAALO COc1cc2c(cc1OC)[C@@H]([C@H](C)NC(=O)c1ccc(C)cc1)[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000036042931 569754236 /nfs/dbraw/zinc/75/42/36/569754236.db2.gz LAHGLKOMEZTPJG-UZTOHYMASA-N 1 2 462.565 5.069 50 0 JKAALO COc1cc2c(cc1OC)[C@H]([C@H](C)NC(=O)c1ccc(C)cc1)[N@H+](Cc1ccc(F)cc1)CC2 ZINC000036042933 569754254 /nfs/dbraw/zinc/75/42/54/569754254.db2.gz LAHGLKOMEZTPJG-PPHZAIPVSA-N 1 2 462.565 5.069 50 0 JKAALO COc1cc2c(cc1OC)[C@H]([C@H](C)NC(=O)c1ccc(C)cc1)[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000036042933 569754255 /nfs/dbraw/zinc/75/42/55/569754255.db2.gz LAHGLKOMEZTPJG-PPHZAIPVSA-N 1 2 462.565 5.069 50 0 JKAALO COc1cc2c(cc1OC)[C@H]([C@@H](C)NC(=O)c1ccc(C)cc1)[N@H+](Cc1ccc(F)cc1)CC2 ZINC000036042934 569754259 /nfs/dbraw/zinc/75/42/59/569754259.db2.gz LAHGLKOMEZTPJG-WINIVTDRSA-N 1 2 462.565 5.069 50 0 JKAALO COc1cc2c(cc1OC)[C@H]([C@@H](C)NC(=O)c1ccc(C)cc1)[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000036042934 569754261 /nfs/dbraw/zinc/75/42/61/569754261.db2.gz LAHGLKOMEZTPJG-WINIVTDRSA-N 1 2 462.565 5.069 50 0 JKAALO COc1cc2c(cc1OC)[C@@H]([C@@H](C)NC(=O)c1ccccc1Cl)[N@H+](Cc1cccc(F)c1)CC2 ZINC000036042968 569754414 /nfs/dbraw/zinc/75/44/14/569754414.db2.gz JMNFLYBXVRCBGZ-WGDIFIGCSA-N 1 2 482.983 5.414 50 0 JKAALO COc1cc2c(cc1OC)[C@@H]([C@@H](C)NC(=O)c1ccccc1Cl)[N@@H+](Cc1cccc(F)c1)CC2 ZINC000036042968 569754415 /nfs/dbraw/zinc/75/44/15/569754415.db2.gz JMNFLYBXVRCBGZ-WGDIFIGCSA-N 1 2 482.983 5.414 50 0 JKAALO COc1cc2c(cc1OC)[C@H]([C@H](C)NC(=O)c1cccc(Cl)c1)[N@H+](Cc1cccc(F)c1)CC2 ZINC000036042985 569754459 /nfs/dbraw/zinc/75/44/59/569754459.db2.gz YYAKFMUAVCYAQZ-QLXKLKPCSA-N 1 2 482.983 5.414 50 0 JKAALO COc1cc2c(cc1OC)[C@H]([C@H](C)NC(=O)c1cccc(Cl)c1)[N@@H+](Cc1cccc(F)c1)CC2 ZINC000036042985 569754460 /nfs/dbraw/zinc/75/44/60/569754460.db2.gz YYAKFMUAVCYAQZ-QLXKLKPCSA-N 1 2 482.983 5.414 50 0 JKAALO COc1cc2c(cc1OC)[C@@H]([C@@H](C)NC(=S)Nc1cccc(C)c1)[N@H+](Cc1ccc(F)cc1)CC2 ZINC000036043250 569754557 /nfs/dbraw/zinc/75/45/57/569754557.db2.gz VNDCGTFJCIMWAZ-XHCCPWGMSA-N 1 2 493.648 5.626 50 0 JKAALO COc1cc2c(cc1OC)[C@@H]([C@@H](C)NC(=S)Nc1cccc(C)c1)[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000036043250 569754558 /nfs/dbraw/zinc/75/45/58/569754558.db2.gz VNDCGTFJCIMWAZ-XHCCPWGMSA-N 1 2 493.648 5.626 50 0 JKAALO COc1cc2c(cc1OC)[C@H]([C@@H](C)NC(=O)Nc1ccc(C)cc1)[N@H+](Cc1ccc(F)cc1)CC2 ZINC000036043180 569754563 /nfs/dbraw/zinc/75/45/63/569754563.db2.gz RCKRJZRSULAGRC-WINIVTDRSA-N 1 2 477.580 5.461 50 0 JKAALO COc1cc2c(cc1OC)[C@H]([C@@H](C)NC(=O)Nc1ccc(C)cc1)[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000036043180 569754564 /nfs/dbraw/zinc/75/45/64/569754564.db2.gz RCKRJZRSULAGRC-WINIVTDRSA-N 1 2 477.580 5.461 50 0 JKAALO OC(c1ccc(C[N@H+](Cc2ccccc2F)C2CC2)o1)(c1cccc(F)c1)c1cccc(F)c1 ZINC000036202215 569756990 /nfs/dbraw/zinc/75/69/90/569756990.db2.gz NHZSGLIAKHJMHV-UHFFFAOYSA-N 1 2 463.499 6.146 50 0 JKAALO OC(c1ccc(C[N@@H+](Cc2ccccc2F)C2CC2)o1)(c1cccc(F)c1)c1cccc(F)c1 ZINC000036202215 569756991 /nfs/dbraw/zinc/75/69/91/569756991.db2.gz NHZSGLIAKHJMHV-UHFFFAOYSA-N 1 2 463.499 6.146 50 0 JKAALO O=C(Nc1cccc(Cl)c1)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2C(F)(F)F)CC1 ZINC000036311643 569759549 /nfs/dbraw/zinc/75/95/49/569759549.db2.gz KLPQSZULJJQARO-JOCHJYFZSA-N 1 2 493.957 5.314 50 0 JKAALO O=C(Nc1cccc(Cl)c1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2C(F)(F)F)CC1 ZINC000036311642 569759598 /nfs/dbraw/zinc/75/95/98/569759598.db2.gz KLPQSZULJJQARO-QFIPXVFZSA-N 1 2 493.957 5.314 50 0 JKAALO CCCCc1ccc(C(=O)N2CC[NH+]([C@@H](C(=O)Nc3ccc(C(C)C)cc3)C3CCCC3)CC2)cc1 ZINC000036311788 569759723 /nfs/dbraw/zinc/75/97/23/569759723.db2.gz JKQYQHUCSOGOJP-GDLZYMKVSA-N 1 2 489.704 6.108 50 0 JKAALO CCc1ccc(C(=O)N2CC[NH+]([C@H](C(=O)Nc3ccc(C(C)C)cc3)C3CCCC3)CC2)cc1 ZINC000036311816 569759727 /nfs/dbraw/zinc/75/97/27/569759727.db2.gz CXHZTVAXVWJZOR-MHZLTWQESA-N 1 2 461.650 5.328 50 0 JKAALO Cc1ccc(NC(=O)[C@@H](C2CCCC2)[NH+]2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1F ZINC000036312070 569759945 /nfs/dbraw/zinc/75/99/45/569759945.db2.gz DQTZBBVQCMFNNB-HSZRJFAPSA-N 1 2 492.422 5.396 50 0 JKAALO CCCC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F ZINC000036313733 569760979 /nfs/dbraw/zinc/76/09/79/569760979.db2.gz ZZRWZTBZBVQVBN-HSZRJFAPSA-N 1 2 495.570 6.398 50 0 JKAALO CCCC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F ZINC000036313733 569760980 /nfs/dbraw/zinc/76/09/80/569760980.db2.gz ZZRWZTBZBVQVBN-HSZRJFAPSA-N 1 2 495.570 6.398 50 0 JKAALO CCCC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036313915 569761490 /nfs/dbraw/zinc/76/14/90/569761490.db2.gz QFXSWIHIQSIDSD-DEOSSOPVSA-N 1 2 489.616 6.128 50 0 JKAALO CCCC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036313915 569761491 /nfs/dbraw/zinc/76/14/91/569761491.db2.gz QFXSWIHIQSIDSD-DEOSSOPVSA-N 1 2 489.616 6.128 50 0 JKAALO COc1cccc(C2=NN(C(=O)C[N@@H+]3CCc4ccccc4C3)[C@@H](c3ccccc3Cl)C2)c1 ZINC000036341055 569764121 /nfs/dbraw/zinc/76/41/21/569764121.db2.gz YGSDHPKORWDHAK-AREMUKBSSA-N 1 2 459.977 5.085 50 0 JKAALO COc1cccc(C2=NN(C(=O)C[N@H+]3CCc4ccccc4C3)[C@@H](c3ccccc3Cl)C2)c1 ZINC000036341055 569764123 /nfs/dbraw/zinc/76/41/23/569764123.db2.gz YGSDHPKORWDHAK-AREMUKBSSA-N 1 2 459.977 5.085 50 0 JKAALO COc1ccccc1C1=NN(C(=O)C[N@@H+]2CCc3ccccc3C2)[C@@H](c2ccccc2Cl)C1 ZINC000036343933 569766690 /nfs/dbraw/zinc/76/66/90/569766690.db2.gz GWZFLZIALOJSKR-RUZDIDTESA-N 1 2 459.977 5.085 50 0 JKAALO COc1ccccc1C1=NN(C(=O)C[N@H+]2CCc3ccccc3C2)[C@@H](c2ccccc2Cl)C1 ZINC000036343933 569766691 /nfs/dbraw/zinc/76/66/91/569766691.db2.gz GWZFLZIALOJSKR-RUZDIDTESA-N 1 2 459.977 5.085 50 0 JKAALO CCCC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1 ZINC000036346270 569769539 /nfs/dbraw/zinc/76/95/39/569769539.db2.gz GXHJQCPMNQEUFX-XMMPIXPASA-N 1 2 477.580 6.258 50 0 JKAALO CCCC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1 ZINC000036346270 569769540 /nfs/dbraw/zinc/76/95/40/569769540.db2.gz GXHJQCPMNQEUFX-XMMPIXPASA-N 1 2 477.580 6.258 50 0 JKAALO O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[N@@H+]1CCc2sccc2[C@H]1c1cccs1 ZINC000036490183 569776378 /nfs/dbraw/zinc/77/63/78/569776378.db2.gz PHMQXRAVPWYVOC-LBNVMWSVSA-N 1 2 499.661 5.405 50 0 JKAALO O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[N@H+]1CCc2sccc2[C@H]1c1cccs1 ZINC000036490183 569776379 /nfs/dbraw/zinc/77/63/79/569776379.db2.gz PHMQXRAVPWYVOC-LBNVMWSVSA-N 1 2 499.661 5.405 50 0 JKAALO CCN(Cc1nn(-c2ccc(F)cc2)c2c1C[N@H+](Cc1ccccc1F)CC2)C(=O)C1CCCCC1 ZINC000037377788 569784471 /nfs/dbraw/zinc/78/44/71/569784471.db2.gz FOGGFUBUMPPMGY-UHFFFAOYSA-N 1 2 492.614 5.638 50 0 JKAALO CCN(Cc1nn(-c2ccc(F)cc2)c2c1C[N@@H+](Cc1ccccc1F)CC2)C(=O)C1CCCCC1 ZINC000037377788 569784473 /nfs/dbraw/zinc/78/44/73/569784473.db2.gz FOGGFUBUMPPMGY-UHFFFAOYSA-N 1 2 492.614 5.638 50 0 JKAALO CCc1cccc2c([C@@H](CC(=O)NCC[NH+]3CCOCC3)c3ccc(Cl)c(Cl)c3)c[nH]c21 ZINC000037380640 569784971 /nfs/dbraw/zinc/78/49/71/569784971.db2.gz WIOJEDCXGHKJFO-FQEVSTJZSA-N 1 2 474.432 5.008 50 0 JKAALO COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2C[NH+]2CCN(C(=O)CC(C)C)CC2)c1 ZINC000037384573 569785694 /nfs/dbraw/zinc/78/56/94/569785694.db2.gz GKQBFKSFRHQPRC-UHFFFAOYSA-N 1 2 482.628 5.367 50 0 JKAALO COc1ccc(NC(=O)[C@H](c2ccccc2)n2c(Cc3ccc(F)cc3)[nH+]c3cc(C)c(C)cc32)cc1 ZINC000037396687 569786493 /nfs/dbraw/zinc/78/64/93/569786493.db2.gz FFXDYWZAXLUNTB-PMERELPUSA-N 1 2 493.582 6.620 50 0 JKAALO COc1ccc(NC(=O)[C@@H](c2ccccc2)n2c(Cc3ccc(F)cc3)[nH+]c3cc(C)c(C)cc32)cc1 ZINC000037396689 569786551 /nfs/dbraw/zinc/78/65/51/569786551.db2.gz FFXDYWZAXLUNTB-SSEXGKCCSA-N 1 2 493.582 6.620 50 0 JKAALO Cc1cc2[nH+]c(Cc3ccc(F)cc3)n([C@H](C(=O)NCc3ccco3)c3ccccc3)c2cc1C ZINC000037397183 569786643 /nfs/dbraw/zinc/78/66/43/569786643.db2.gz CLOBNLFBMHJLFL-NDEPHWFRSA-N 1 2 467.544 5.882 50 0 JKAALO COc1ccc(CCNC(=O)[C@H](C)n2c(Cc3ccc(F)cc3)[nH+]c3cc(C)c(C)cc32)cc1OC ZINC000037397139 569786655 /nfs/dbraw/zinc/78/66/55/569786655.db2.gz NWXOZOQRBRXSDI-FQEVSTJZSA-N 1 2 489.591 5.320 50 0 JKAALO Cc1cc2[nH+]c(Cc3ccc(F)cc3)n([C@@H](C(=O)NCc3ccncc3)c3ccccc3)c2cc1C ZINC000037396991 569786675 /nfs/dbraw/zinc/78/66/75/569786675.db2.gz PHOVFIQJEUDBQG-GDLZYMKVSA-N 1 2 478.571 5.684 50 0 JKAALO CCC[C@H](C(=O)Nc1ccc(OC)c(OC)c1)n1c(Cc2ccc(F)cc2)[nH+]c2cc(C)c(C)cc21 ZINC000037397321 569786720 /nfs/dbraw/zinc/78/67/20/569786720.db2.gz OXRLJKVIMUZMJS-XMMPIXPASA-N 1 2 489.591 6.380 50 0 JKAALO Cc1cc2[nH+]c(Cc3ccc(F)cc3)n([C@H](C)C(=O)N3CCN(c4ccccc4F)CC3)c2cc1C ZINC000037397375 569786782 /nfs/dbraw/zinc/78/67/82/569786782.db2.gz AKICKFUYUZCANZ-OAQYLSRUSA-N 1 2 488.582 5.432 50 0 JKAALO CCC[C@@H](C(=O)N1CCC(C(=O)OCC)CC1)n1c(Cc2ccccc2F)[nH+]c2cc(C)c(C)cc21 ZINC000037398402 569787167 /nfs/dbraw/zinc/78/71/67/569787167.db2.gz OKLHXJWLRLFPDZ-VWLOTQADSA-N 1 2 493.623 5.526 50 0 JKAALO Cc1cc2[nH+]c(Cc3ccccc3)n(Cc3ccc(C(=O)NCc4ccncc4)cc3)c2cc1C ZINC000037398848 569787410 /nfs/dbraw/zinc/78/74/10/569787410.db2.gz WRWDUDWUNIGYOD-UHFFFAOYSA-N 1 2 460.581 5.617 50 0 JKAALO Cc1ccc(-c2nc3sccn3c2C[NH+]2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000037399225 569787597 /nfs/dbraw/zinc/78/75/97/569787597.db2.gz OXKGFGBOTCTWGC-UHFFFAOYSA-N 1 2 484.547 5.348 50 0 JKAALO COc1cccc(-c2nc3sc4cc(Cl)ccc4n3c2C[NH+]2CCN(C(=O)C3CCC3)CC2)c1 ZINC000037399417 569787690 /nfs/dbraw/zinc/78/76/90/569787690.db2.gz FIYVNNKKBYPGMK-UHFFFAOYSA-N 1 2 495.048 5.322 50 0 JKAALO Cc1cn2c(C[NH+]3CCN(C(=O)c4ccc(C)cc4)CC3)c(-c3ccc(Cl)cc3)nc2s1 ZINC000037399311 569787709 /nfs/dbraw/zinc/78/77/09/569787709.db2.gz QDXVZQOAPCTNCV-UHFFFAOYSA-N 1 2 465.022 5.291 50 0 JKAALO Cc1cn2c(C[NH+]3CCN(C(=O)c4ccccc4Cl)CC3)c(-c3ccc(C)cc3)nc2s1 ZINC000037399309 569787751 /nfs/dbraw/zinc/78/77/51/569787751.db2.gz ISJWGOHJLDYQAD-UHFFFAOYSA-N 1 2 465.022 5.291 50 0 JKAALO COc1ccc2c(c1)sc1nc(-c3ccc(C)cc3)c(C[NH+]3CCN(C(=O)c4ccccc4)CC3)n21 ZINC000037401921 569788462 /nfs/dbraw/zinc/78/84/62/569788462.db2.gz VTTUEERCKGGQCZ-UHFFFAOYSA-N 1 2 496.636 5.491 50 0 JKAALO Cc1ccc2c(c1)sc1nc(-c3ccc(Cl)cc3)c(C[NH+]3CCN(C(=O)CC(C)C)CC3)n21 ZINC000037421567 569788629 /nfs/dbraw/zinc/78/86/29/569788629.db2.gz UAHAJCAJSAQMIV-UHFFFAOYSA-N 1 2 481.065 5.868 50 0 JKAALO Cc1cccc(S(=O)(=O)N(c2ccc(F)cc2)C2CC[NH+](Cc3ccc(F)cc3F)CC2)c1 ZINC000037588154 569796889 /nfs/dbraw/zinc/79/68/89/569796889.db2.gz ZYHQEMAOLMHLBB-UHFFFAOYSA-N 1 2 474.548 5.272 50 0 JKAALO CSc1ccc([C@H](c2c(C)c(C)sc2NC(=O)c2cccs2)[NH+]2CCOCC2)cc1 ZINC000038546097 569802684 /nfs/dbraw/zinc/80/26/84/569802684.db2.gz IEWJGDKOAPWXLB-OAQYLSRUSA-N 1 2 458.674 5.822 50 0 JKAALO CC(C)c1ccc([C@@H](c2c(NC(=O)c3ccco3)sc3c2CCCC3)[NH+]2CCOCC2)cc1 ZINC000038546208 569802768 /nfs/dbraw/zinc/80/27/68/569802768.db2.gz HRWKIBBENMZROM-VWLOTQADSA-N 1 2 464.631 6.017 50 0 JKAALO CCOC(=O)C1CC[NH+]([C@@H](c2cc(CC)sc2NC(=O)c2ccco2)c2cccc(F)c2)CC1 ZINC000038546383 569803041 /nfs/dbraw/zinc/80/30/41/569803041.db2.gz KSRDBCFVHZLLMI-HSZRJFAPSA-N 1 2 484.593 5.659 50 0 JKAALO CCOC(=O)C1CC[NH+]([C@H](c2cc(CC)sc2NC(=O)c2ccco2)c2cccc(F)c2)CC1 ZINC000038546384 569803063 /nfs/dbraw/zinc/80/30/63/569803063.db2.gz KSRDBCFVHZLLMI-QHCPKHFHSA-N 1 2 484.593 5.659 50 0 JKAALO CCOC(=O)C1CC[NH+]([C@H](c2cc(CC)sc2NC(=O)c2ccco2)c2ccc(F)cc2)CC1 ZINC000038546382 569803148 /nfs/dbraw/zinc/80/31/48/569803148.db2.gz DGMXRWYUKACTDP-QHCPKHFHSA-N 1 2 484.593 5.659 50 0 JKAALO CCOC(=O)N1CC[NH+]([C@H](c2cc(CC)sc2NC(=O)c2ccco2)c2ccccc2)CC1 ZINC000038546603 569803409 /nfs/dbraw/zinc/80/34/09/569803409.db2.gz CWFWZRNLQBPTJY-QFIPXVFZSA-N 1 2 467.591 5.019 50 0 JKAALO CCOC(=O)N1CC[NH+]([C@H](c2c3c(sc2NC(=O)c2ccco2)CCCC3)c2ccccc2)CC1 ZINC000038546620 569803436 /nfs/dbraw/zinc/80/34/36/569803436.db2.gz DZJLWKFSMLLWJH-DEOSSOPVSA-N 1 2 493.629 5.336 50 0 JKAALO O=C(Nc1sc2c(c1[C@H](c1cccnc1)[NH+]1CCN(c3ccccn3)CC1)CCCC2)c1ccco1 ZINC000038546640 569803493 /nfs/dbraw/zinc/80/34/93/569803493.db2.gz XIBZUJSGMJXXPT-SANMLTNESA-N 1 2 499.640 5.174 50 0 JKAALO O=C(Nc1sc2c(c1[C@@H](c1cccnc1)[NH+]1CCN(c3ccccc3)CC1)CCCC2)c1ccco1 ZINC000038546634 569803499 /nfs/dbraw/zinc/80/34/99/569803499.db2.gz KZOBETIHPZDHER-HHHXNRCGSA-N 1 2 498.652 5.779 50 0 JKAALO CCOC(=O)N1CC[NH+]([C@@H](c2c(C)c(C)sc2NC(=O)c2cccs2)c2ccccc2)CC1 ZINC000038546807 569803624 /nfs/dbraw/zinc/80/36/24/569803624.db2.gz XJKLJVOHVCHOQW-JOCHJYFZSA-N 1 2 483.659 5.542 50 0 JKAALO CCN1CC[NH+]([C@H](c2c(C)c(C)sc2NC(=O)c2cccs2)c2ccc(C(C)C)cc2)CC1 ZINC000038546794 569803629 /nfs/dbraw/zinc/80/36/29/569803629.db2.gz QXHFTKBNJRJLAA-VWLOTQADSA-N 1 2 481.731 6.529 50 0 JKAALO CCOC(=O)N1CC[NH+]([C@@H](c2ccsc2)c2c(C)c(C)sc2NC(=O)c2cccs2)CC1 ZINC000038546827 569803733 /nfs/dbraw/zinc/80/37/33/569803733.db2.gz NVBKHZUFEFSERF-FQEVSTJZSA-N 1 2 489.688 5.604 50 0 JKAALO CCOC(=O)N1CC[NH+]([C@@H](c2cccs2)c2c(C)c(C)sc2NC(=O)c2cccs2)CC1 ZINC000038546823 569803767 /nfs/dbraw/zinc/80/37/67/569803767.db2.gz KANLTDQGOYQWDE-FQEVSTJZSA-N 1 2 489.688 5.604 50 0 JKAALO CCOC(=O)N1CC[NH+]([C@H](c2c(C)c(C)sc2NC(=O)c2cccs2)c2ccc(C)cc2)CC1 ZINC000038546819 569803769 /nfs/dbraw/zinc/80/37/69/569803769.db2.gz ZIVOFTNDFNEJOF-QHCPKHFHSA-N 1 2 497.686 5.851 50 0 JKAALO CCc1cc([C@@H](c2ccccc2)[NH+]2CCN(c3ccccc3F)CC2)c(NC(=O)c2ccco2)s1 ZINC000038546837 569803771 /nfs/dbraw/zinc/80/37/71/569803771.db2.gz YUNFPWKSKKVSCW-AREMUKBSSA-N 1 2 489.616 6.207 50 0 JKAALO COc1ccccc1[C@@H](Nc1cccc[nH+]1)c1c2c(sc1NC(=O)c1ccccc1)CCCC2 ZINC000038547479 569803979 /nfs/dbraw/zinc/80/39/79/569803979.db2.gz GWGLKXITGSQQFF-AREMUKBSSA-N 1 2 469.610 6.484 50 0 JKAALO Cc1sc(NC(=O)c2ccco2)c([C@H](Nc2cccc[nH+]2)c2ccc(Br)cc2)c1C ZINC000038547646 569804058 /nfs/dbraw/zinc/80/40/58/569804058.db2.gz YWMYXJPFRBGCEO-OAQYLSRUSA-N 1 2 482.403 6.569 50 0 JKAALO CCc1cc([C@@H](Nc2cccc[nH+]2)c2ccc(C(F)(F)F)cc2)c(NC(=O)c2ccco2)s1 ZINC000038547828 569804322 /nfs/dbraw/zinc/80/43/22/569804322.db2.gz TXTZOPXOTIVLJQ-NRFANRHFSA-N 1 2 471.504 6.771 50 0 JKAALO CCc1cc([C@@H](Nc2cccc[nH+]2)c2cc(OC)ccc2OC)c(NC(=O)c2ccco2)s1 ZINC000038547931 569804640 /nfs/dbraw/zinc/80/46/40/569804640.db2.gz YWCOIBULYWVYIG-QHCPKHFHSA-N 1 2 463.559 5.770 50 0 JKAALO O=C(Nc1sc2c(c1[C@@H](Nc1cccc[nH+]1)c1ccc(OC(F)F)cc1)CCCC2)c1ccco1 ZINC000038550654 569804881 /nfs/dbraw/zinc/80/48/81/569804881.db2.gz WNWOWZVWRVZZBT-QHCPKHFHSA-N 1 2 495.551 6.670 50 0 JKAALO CCOc1ccc([C@@H](Nc2cccc[nH+]2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)cc1 ZINC000038550644 569804904 /nfs/dbraw/zinc/80/49/04/569804904.db2.gz LVFBUMDRJASUQX-RUZDIDTESA-N 1 2 473.598 6.467 50 0 JKAALO CCOc1ccc([C@H](Nc2cccc[nH+]2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)cc1 ZINC000038550642 569805018 /nfs/dbraw/zinc/80/50/18/569805018.db2.gz LVFBUMDRJASUQX-VWLOTQADSA-N 1 2 473.598 6.467 50 0 JKAALO COc1ccc([C@@H](Nc2cccc[nH+]2)c2cc(C)sc2NC(=O)c2ccccc2)cc1OC ZINC000038550579 569805027 /nfs/dbraw/zinc/80/50/27/569805027.db2.gz SJISJOTZTSSVBI-XMMPIXPASA-N 1 2 459.571 5.923 50 0 JKAALO CCOc1ccccc1CN(CCCn1cc[nH+]c1)C(=O)Nc1ccc(OC(F)F)c(Cl)c1 ZINC000040103234 569816134 /nfs/dbraw/zinc/81/61/34/569816134.db2.gz AJFSXIPDACHLRE-UHFFFAOYSA-N 1 2 478.927 5.661 50 0 JKAALO O=C(C[N@@H+]1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1Cl ZINC000102752271 569821144 /nfs/dbraw/zinc/82/11/44/569821144.db2.gz JIJIPXXOLJEYFK-GAZXMLTASA-N 1 2 477.388 5.029 50 0 JKAALO O=C(C[N@H+]1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1Cl ZINC000102752271 569821145 /nfs/dbraw/zinc/82/11/45/569821145.db2.gz JIJIPXXOLJEYFK-GAZXMLTASA-N 1 2 477.388 5.029 50 0 JKAALO O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(-c2cn3c([nH+]2)CCCC3)cc1 ZINC000040156459 569821358 /nfs/dbraw/zinc/82/13/58/569821358.db2.gz VJYNPFBNVMMZHW-HXUWFJFHSA-N 1 2 486.519 5.347 50 0 JKAALO O=C(NCc1ccco1)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(Cl)cc2)n1 ZINC000040401055 569827581 /nfs/dbraw/zinc/82/75/81/569827581.db2.gz OJTVYWCKSLRJOC-UHFFFAOYSA-N 1 2 488.975 5.577 50 0 JKAALO O=C(NCc1ccco1)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(Cl)cc2)n1 ZINC000040401055 569827582 /nfs/dbraw/zinc/82/75/82/569827582.db2.gz OJTVYWCKSLRJOC-UHFFFAOYSA-N 1 2 488.975 5.577 50 0 JKAALO CC[C@@H](C)NC(=O)c1coc(C[N@H+](Cc2ccc(C(F)(F)F)cc2)[C@H](C)c2ccccc2)n1 ZINC000104963895 569847796 /nfs/dbraw/zinc/84/77/96/569847796.db2.gz UKJABPKAMOKQIB-QZTJIDSGSA-N 1 2 459.512 5.985 50 0 JKAALO CC[C@@H](C)NC(=O)c1coc(C[N@@H+](Cc2ccc(C(F)(F)F)cc2)[C@H](C)c2ccccc2)n1 ZINC000104963895 569847797 /nfs/dbraw/zinc/84/77/97/569847797.db2.gz UKJABPKAMOKQIB-QZTJIDSGSA-N 1 2 459.512 5.985 50 0 JKAALO COc1cc2c(cc1OC)C[N@H+](Cc1cc(=O)c(OCc3c(C)c(C)cc(C)c3C)co1)CC2 ZINC000049543183 569848359 /nfs/dbraw/zinc/84/83/59/569848359.db2.gz IRWWBGLKSMLVRI-UHFFFAOYSA-N 1 2 463.574 5.028 50 0 biogenic JKAALO COc1cc2c(cc1OC)C[N@@H+](Cc1cc(=O)c(OCc3c(C)c(C)cc(C)c3C)co1)CC2 ZINC000049543183 569848360 /nfs/dbraw/zinc/84/83/60/569848360.db2.gz IRWWBGLKSMLVRI-UHFFFAOYSA-N 1 2 463.574 5.028 50 0 biogenic JKAALO O[C@H](COc1ccccc1)C[N@@H+](Cc1ccccc1Cl)C[C@H]1CC(c2ccccc2Cl)=NO1 ZINC000104985309 569848718 /nfs/dbraw/zinc/84/87/18/569848718.db2.gz JXWUDDHHYFUHGL-RBBKRZOGSA-N 1 2 485.411 5.429 50 0 JKAALO O[C@H](COc1ccccc1)C[N@H+](Cc1ccccc1Cl)C[C@H]1CC(c2ccccc2Cl)=NO1 ZINC000104985309 569848720 /nfs/dbraw/zinc/84/87/20/569848720.db2.gz JXWUDDHHYFUHGL-RBBKRZOGSA-N 1 2 485.411 5.429 50 0 JKAALO O[C@@H](COc1ccccc1)C[N@@H+](Cc1ccccc1Cl)C[C@H]1CC(c2ccccc2Cl)=NO1 ZINC000104985312 569848723 /nfs/dbraw/zinc/84/87/23/569848723.db2.gz JXWUDDHHYFUHGL-IFMALSPDSA-N 1 2 485.411 5.429 50 0 JKAALO O[C@@H](COc1ccccc1)C[N@H+](Cc1ccccc1Cl)C[C@H]1CC(c2ccccc2Cl)=NO1 ZINC000104985312 569848725 /nfs/dbraw/zinc/84/87/25/569848725.db2.gz JXWUDDHHYFUHGL-IFMALSPDSA-N 1 2 485.411 5.429 50 0 JKAALO Fc1ccc(-c2nn(C[N@@H+](Cc3ccccc3)C[C@@H]3CCCO3)c(=S)n2C[C@H]2CCCO2)cc1 ZINC000106151776 569853830 /nfs/dbraw/zinc/85/38/30/569853830.db2.gz KLTQLKILHXWHTK-BJKOFHAPSA-N 1 2 482.625 5.038 50 0 JKAALO Fc1ccc(-c2nn(C[N@H+](Cc3ccccc3)C[C@@H]3CCCO3)c(=S)n2C[C@H]2CCCO2)cc1 ZINC000106151776 569853831 /nfs/dbraw/zinc/85/38/31/569853831.db2.gz KLTQLKILHXWHTK-BJKOFHAPSA-N 1 2 482.625 5.038 50 0 JKAALO Cc1ccc(Cn2cc([C@@H](CC(=O)NCC[NH+]3CCOCC3)c3ccccc3F)c3ccccc32)cc1 ZINC000107072480 569856201 /nfs/dbraw/zinc/85/62/01/569856201.db2.gz BCKWYIWEYGPXTO-MHZLTWQESA-N 1 2 499.630 5.108 50 0 JKAALO O=C(C[C@H](CCc1ccccc1)c1cn(Cc2ccccc2)c2ccccc12)NCC[NH+]1CCOCC1 ZINC000108821765 569859638 /nfs/dbraw/zinc/85/96/38/569859638.db2.gz KGWYUAIGHTUJOZ-NDEPHWFRSA-N 1 2 495.667 5.245 50 0 JKAALO O=S1(=O)c2ccccc2-c2cc(-c3[nH]c(C4=C[NH2+][C@H]5C=CC=C[C@@H]45)nc3-c3ccccc3)ccc21 ZINC000109965945 569860636 /nfs/dbraw/zinc/86/06/36/569860636.db2.gz CTJPYZIQUGFRFM-RDPSFJRHSA-N 1 2 475.573 5.612 50 0 JKAALO O=S1(=O)c2ccccc2-c2cc(-c3nc(C4=C[NH2+][C@H]5C=CC=C[C@@H]45)[nH]c3-c3ccccc3)ccc21 ZINC000109965945 569860637 /nfs/dbraw/zinc/86/06/37/569860637.db2.gz CTJPYZIQUGFRFM-RDPSFJRHSA-N 1 2 475.573 5.612 50 0 JKAALO C[C@H](c1nnc(SCC(=O)N2CCC[C@H]3CCCC[C@H]32)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000229990183 570043209 /nfs/dbraw/zinc/04/32/09/570043209.db2.gz SWDRYKIBCUYQLM-TXTKFYIRSA-N 1 2 485.673 5.227 50 0 JKAALO CN(C(=O)c1ccc(Cl)cc1)[C@H]1CC[C@H](c2ccc(OCc3csc(C[NH+](C)C)n3)cc2)CC1 ZINC000240244199 570052893 /nfs/dbraw/zinc/05/28/93/570052893.db2.gz DKVKLGGJKOBWFU-OGAOHHHESA-N 1 2 498.092 6.236 50 0 JKAALO Cc1ccccc1OC[C@H](O)C[N@@H+]1CCn2c3ccc(C4CCCCC4)cc3c3c2[C@H]1CCC3 ZINC000245239422 570057789 /nfs/dbraw/zinc/05/77/89/570057789.db2.gz ISIWOFICMJUWIO-UFHPHHKVSA-N 1 2 458.646 6.130 50 0 JKAALO Cc1ccccc1OC[C@H](O)C[N@H+]1CCn2c3ccc(C4CCCCC4)cc3c3c2[C@H]1CCC3 ZINC000245239422 570057791 /nfs/dbraw/zinc/05/77/91/570057791.db2.gz ISIWOFICMJUWIO-UFHPHHKVSA-N 1 2 458.646 6.130 50 0 JKAALO COc1cccc(C[N@H+](Cc2nc(C(=O)N[C@@H](C)c3ccccc3)co2)[C@H](C)c2ccccc2)c1 ZINC000245279082 570061383 /nfs/dbraw/zinc/06/13/83/570061383.db2.gz BSXQSCGZYRBJTC-FCHUYYIVSA-N 1 2 469.585 5.938 50 0 JKAALO COc1cccc(C[N@@H+](Cc2nc(C(=O)N[C@@H](C)c3ccccc3)co2)[C@H](C)c2ccccc2)c1 ZINC000245279082 570061384 /nfs/dbraw/zinc/06/13/84/570061384.db2.gz BSXQSCGZYRBJTC-FCHUYYIVSA-N 1 2 469.585 5.938 50 0 JKAALO CCCC[C@@H](CC)C(=O)N1CCCN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CC1 ZINC000245327048 570065163 /nfs/dbraw/zinc/06/51/63/570065163.db2.gz IAXOWSNOGCMTFE-JIPXPUAJSA-N 1 2 499.696 5.112 50 0 JKAALO CCCC[C@@H](CC)C(=O)N1CCCN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CC1 ZINC000245327048 570065164 /nfs/dbraw/zinc/06/51/64/570065164.db2.gz IAXOWSNOGCMTFE-JIPXPUAJSA-N 1 2 499.696 5.112 50 0 JKAALO O=C(NCCc1ccccc1)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@H](C(=O)c2ccccc2)[C@H]2C=CC=C[N@@H+]21 ZINC000245328549 570065921 /nfs/dbraw/zinc/06/59/21/570065921.db2.gz UXDMYZYPIWJCGG-WXIAYYLYSA-N 1 2 483.011 5.418 50 0 JKAALO O=C(NCCc1ccccc1)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@H](C(=O)c2ccccc2)[C@H]2C=CC=C[N@H+]21 ZINC000245328549 570065923 /nfs/dbraw/zinc/06/59/23/570065923.db2.gz UXDMYZYPIWJCGG-WXIAYYLYSA-N 1 2 483.011 5.418 50 0 JKAALO O=C(c1ccccc1)[C@H]1[C@@H](C(=O)c2ccco2)[N@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247854523 570070074 /nfs/dbraw/zinc/07/00/74/570070074.db2.gz KBFHZQXKOZZMLG-VRNNKUELSA-N 1 2 486.527 5.261 50 0 JKAALO O=C(c1ccccc1)[C@H]1[C@@H](C(=O)c2ccco2)[N@@H+]2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000247854523 570070075 /nfs/dbraw/zinc/07/00/75/570070075.db2.gz KBFHZQXKOZZMLG-VRNNKUELSA-N 1 2 486.527 5.261 50 0 JKAALO O=C(c1ccco1)[C@@H]1C(=C(O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@@H+]12 ZINC000247854523 570070076 /nfs/dbraw/zinc/07/00/76/570070076.db2.gz KBFHZQXKOZZMLG-VRNNKUELSA-N 1 2 486.527 5.261 50 0 JKAALO O=C(c1ccco1)[C@@H]1C(=C(O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@H+]12 ZINC000247854523 570070077 /nfs/dbraw/zinc/07/00/77/570070077.db2.gz KBFHZQXKOZZMLG-VRNNKUELSA-N 1 2 486.527 5.261 50 0 JKAALO COc1ccccc1-c1nn(C[N@@H+]2CC[C@@H]3CCCC[C@H]3C2)c(=S)n1-c1ccc(Cl)cc1 ZINC000252445414 570080919 /nfs/dbraw/zinc/08/09/19/570080919.db2.gz RYGPSBWTFCLKHW-OALUTQOASA-N 1 2 469.054 6.202 50 0 JKAALO COc1ccccc1-c1nn(C[N@H+]2CC[C@@H]3CCCC[C@H]3C2)c(=S)n1-c1ccc(Cl)cc1 ZINC000252445414 570080920 /nfs/dbraw/zinc/08/09/20/570080920.db2.gz RYGPSBWTFCLKHW-OALUTQOASA-N 1 2 469.054 6.202 50 0 JKAALO Cc1ccc2[nH]c(CC[C@@H](C)[C@@H]3CC[C@@H]4[C@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@@H]5CC[C@]43C)[nH+]c2c1 ZINC000253531571 570103070 /nfs/dbraw/zinc/10/30/70/570103070.db2.gz PNDIQIYGAYXTNR-LEVSJJOMSA-N 1 2 462.722 7.460 50 0 JKAALO Cc1ccc2[nH+]c(CC[C@@H](C)[C@@H]3CC[C@@H]4[C@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@@H]5CC[C@]43C)[nH]c2c1 ZINC000253531571 570103071 /nfs/dbraw/zinc/10/30/71/570103071.db2.gz PNDIQIYGAYXTNR-LEVSJJOMSA-N 1 2 462.722 7.460 50 0 JKAALO Cc1ccc2[nH]c(CC[C@H](C)[C@@H]3CC[C@@H]4[C@@H]5CC[C@@H]6C[C@H](O)CC[C@]6(C)[C@@H]5C[C@H](O)[C@@]43C)[nH+]c2c1 ZINC000253615104 570104947 /nfs/dbraw/zinc/10/49/47/570104947.db2.gz YBTASYSZWGVCAL-XLJNTEGISA-N 1 2 478.721 6.431 50 0 JKAALO Cc1ccc2[nH+]c(CC[C@H](C)[C@@H]3CC[C@@H]4[C@@H]5CC[C@@H]6C[C@H](O)CC[C@]6(C)[C@@H]5C[C@H](O)[C@@]43C)[nH]c2c1 ZINC000253615104 570104949 /nfs/dbraw/zinc/10/49/49/570104949.db2.gz YBTASYSZWGVCAL-XLJNTEGISA-N 1 2 478.721 6.431 50 0 JKAALO CC[C@]12C=C(C(=O)Nc3cc(OC)cc(OC)c3)n3c4ccccc4c4c3[C@H]1[N@H+](CCC2)CC4 ZINC000263618320 570173393 /nfs/dbraw/zinc/17/33/93/570173393.db2.gz SIFHNOGQRUDNGD-IAPPQJPRSA-N 1 2 457.574 5.241 50 0 JKAALO CC[C@]12C=C(C(=O)Nc3cc(OC)cc(OC)c3)n3c4ccccc4c4c3[C@H]1[N@@H+](CCC2)CC4 ZINC000263618320 570173394 /nfs/dbraw/zinc/17/33/94/570173394.db2.gz SIFHNOGQRUDNGD-IAPPQJPRSA-N 1 2 457.574 5.241 50 0 JKAALO CCc1ccc(-c2cn(-c3ccccc3)/c(=N\CC(=O)[C@@H](c3ccccc3)[NH+](C)C)s2)cc1 ZINC000004530944 123318021 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C[C@@H](CCc1ccccc1)NC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021162419 195287817 /nfs/dbraw/zinc/28/78/17/195287817.db2.gz CNPWVAUODYUQOB-QFIPXVFZSA-N 1 2 484.619 5.578 50 0 JKAALO O=C(NCCc1ccc(Cl)cc1)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021162296 195287843 /nfs/dbraw/zinc/28/78/43/195287843.db2.gz VYKRYJGWNYGVBR-UHFFFAOYSA-N 1 2 491.010 5.452 50 0 JKAALO CCOc1ccccc1CNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021162288 195287932 /nfs/dbraw/zinc/28/79/32/195287932.db2.gz GBDLUAWFAVIBJX-UHFFFAOYSA-N 1 2 486.591 5.155 50 0 JKAALO C[C@@H](NC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2ccc(F)cc2)CC1)c1ccccc1 ZINC000021162189 195287953 /nfs/dbraw/zinc/28/79/53/195287953.db2.gz ZJCVSLUWSGJKOK-HXUWFJFHSA-N 1 2 456.565 5.318 50 0 JKAALO O=C(NCc1ccc(Cl)cc1)C1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2F)CC1 ZINC000021162451 195288138 /nfs/dbraw/zinc/28/81/38/195288138.db2.gz FYPKOCOTJYMLET-UHFFFAOYSA-N 1 2 476.983 5.410 50 0 JKAALO Cc1ccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NCc3cccc(C)c3)CC2)cc1 ZINC000021162733 195288316 /nfs/dbraw/zinc/28/83/16/195288316.db2.gz GEQMPYABWCPSIX-UHFFFAOYSA-N 1 2 452.602 5.234 50 0 JKAALO Cc1cccc(CNC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3cc(C)ccc3C)CC2)c1 ZINC000021162558 195288333 /nfs/dbraw/zinc/28/83/33/195288333.db2.gz MLFFVXIROYNFHR-UHFFFAOYSA-N 1 2 466.629 5.543 50 0 JKAALO O=C(Nc1ccc(F)cc1F)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021162905 195288377 /nfs/dbraw/zinc/28/83/77/195288377.db2.gz RJELLMTZUWDDFD-UHFFFAOYSA-N 1 2 464.491 5.357 50 0 JKAALO CCOc1ccc(CNC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3ccccc3F)CC2)cc1 ZINC000021162501 195288401 /nfs/dbraw/zinc/28/84/01/195288401.db2.gz TWYYWBCQJJJOFD-UHFFFAOYSA-N 1 2 486.591 5.155 50 0 JKAALO Cc1cccc(CNC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3cccc(F)c3)CC2)c1 ZINC000021162587 195288405 /nfs/dbraw/zinc/28/84/05/195288405.db2.gz GMGWWLNVAZQHLW-UHFFFAOYSA-N 1 2 456.565 5.065 50 0 JKAALO Cc1nc(-c2cccc(NC(=O)N3CC[NH+](C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)c2)no1 ZINC000021353936 195296966 /nfs/dbraw/zinc/29/69/66/195296966.db2.gz GHTVYRIFYIXZKD-UHFFFAOYSA-N 1 2 489.526 5.262 50 0 JKAALO CCOC(=O)Cc1ccc(NC(=O)Nc2ccc(CCc3[nH+]c4ccccc4n3CC)cc2)cc1 ZINC000021357663 195297862 /nfs/dbraw/zinc/29/78/62/195297862.db2.gz WNHMYTNSIKTGIT-UHFFFAOYSA-N 1 2 470.573 5.591 50 0 JKAALO COc1cc(OC)c(NC(=O)Nc2cccc(CCc3[nH]c4ccccc4[nH+]3)c2)cc1Cl ZINC000021357627 195297867 /nfs/dbraw/zinc/29/78/67/195297867.db2.gz ZDZGLEOMRNSVLO-UHFFFAOYSA-N 1 2 450.926 5.663 50 0 JKAALO CCOC(=O)CC1(NC(=O)Nc2ccc(CCc3[nH+]c4ccccc4n3C)cc2)CCCCC1 ZINC000021357766 195297958 /nfs/dbraw/zinc/29/79/58/195297958.db2.gz MTQXWUJFXQPMBA-UHFFFAOYSA-N 1 2 462.594 5.136 50 0 JKAALO CCOc1ccc(C[NH2+][C@@H](c2nnc(-c3ccccc3)o2)c2ccc(Br)cc2)cc1OC ZINC000021367001 195300088 /nfs/dbraw/zinc/30/00/88/195300088.db2.gz BGFOZBWJHIPDMU-HSZRJFAPSA-N 1 2 494.389 5.786 50 0 JKAALO COc1ccc(NC(=O)Nc2ccc(Nc3cc(Nc4ccc(C)cc4)[nH+]c(C)n3)cc2)cc1 ZINC000021795631 195322531 /nfs/dbraw/zinc/32/25/31/195322531.db2.gz BZYSJNLIKMGADL-UHFFFAOYSA-N 1 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Cc1onc(-c2ccccc2)c1-c1nnc(C[N@@H+](C)[C@@H](c2ccccc2)c2ccc(F)cc2)o1 ZINC000057836190 195360618 /nfs/dbraw/zinc/36/06/18/195360618.db2.gz RLQJYSDBYHRZND-SANMLTNESA-N 1 2 454.505 6.061 50 0 JKAALO Cc1onc(-c2ccccc2)c1-c1nnc(C[N@H+](C)[C@@H](c2ccccc2)c2ccc(F)cc2)o1 ZINC000057836190 195360620 /nfs/dbraw/zinc/36/06/20/195360620.db2.gz RLQJYSDBYHRZND-SANMLTNESA-N 1 2 454.505 6.061 50 0 JKAALO COc1cc(C(C)=O)ccc1OCCCC(=O)Nc1ccc2[nH]c(Cc3ccccc3F)[nH+]c2c1 ZINC000058063231 195363872 /nfs/dbraw/zinc/36/38/72/195363872.db2.gz YWIHKMWNDSZPQZ-UHFFFAOYSA-N 1 2 475.520 5.302 50 0 JKAALO COC(=O)c1c(CN(C)Cc2[nH+]ccn2CC(F)(F)F)nc2ccccc2c1-c1ccccc1 ZINC000058297890 195376010 /nfs/dbraw/zinc/37/60/10/195376010.db2.gz DNSHOGOJAKVHLT-UHFFFAOYSA-N 1 2 468.479 5.079 50 0 JKAALO CC(C)N(Cc1ccc(-c2ccccc2F)s1)C(=O)Nc1ccccc1C[NH+]1CCOCC1 ZINC000058313225 195377275 /nfs/dbraw/zinc/37/72/75/195377275.db2.gz HXHJQYKBUXUFDY-UHFFFAOYSA-N 1 2 467.610 5.829 50 0 JKAALO O=C(c1cccc(C(F)(F)F)c1)N1CC[NH+](Cc2ccccc2Sc2cccc(O)c2)CC1 ZINC000096246954 130002186 /nfs/dbraw/zinc/00/21/86/130002186.db2.gz XXLNTABDTBBWQE-UHFFFAOYSA-N 1 2 472.532 5.520 50 0 JKAALO Cc1ccc(F)c(C[N@@H+]2CCc3nc(N4CCCCC4)nc(Oc4ccc(F)c(C)c4)c3C2)c1 ZINC000096281817 130028789 /nfs/dbraw/zinc/02/87/89/130028789.db2.gz KEFRQVIUZUBCID-UHFFFAOYSA-N 1 2 464.560 5.713 50 0 JKAALO Cc1ccc(F)c(C[N@H+]2CCc3nc(N4CCCCC4)nc(Oc4ccc(F)c(C)c4)c3C2)c1 ZINC000096281817 130028791 /nfs/dbraw/zinc/02/87/91/130028791.db2.gz KEFRQVIUZUBCID-UHFFFAOYSA-N 1 2 464.560 5.713 50 0 JKAALO COc1ccc(Oc2nc(N3CCC(C)CC3)nc3c2C[N@H+](Cc2ccc(C)cc2)CC3)cc1 ZINC000096281822 130028831 /nfs/dbraw/zinc/02/88/31/130028831.db2.gz OEPJIDYKFHLNMZ-UHFFFAOYSA-N 1 2 458.606 5.381 50 0 JKAALO COc1ccc(Oc2nc(N3CCC(C)CC3)nc3c2C[N@@H+](Cc2ccc(C)cc2)CC3)cc1 ZINC000096281822 130028834 /nfs/dbraw/zinc/02/88/34/130028834.db2.gz OEPJIDYKFHLNMZ-UHFFFAOYSA-N 1 2 458.606 5.381 50 0 JKAALO Cc1ccc(Oc2nc(N3CCCCC3)nc3c2C[N@H+](Cc2ccc(C(C)C)cc2)CC3)cc1 ZINC000096281848 130028847 /nfs/dbraw/zinc/02/88/47/130028847.db2.gz DRSLWGWKRVKKSE-UHFFFAOYSA-N 1 2 456.634 6.249 50 0 JKAALO Cc1ccc(Oc2nc(N3CCCCC3)nc3c2C[N@@H+](Cc2ccc(C(C)C)cc2)CC3)cc1 ZINC000096281848 130028850 /nfs/dbraw/zinc/02/88/50/130028850.db2.gz DRSLWGWKRVKKSE-UHFFFAOYSA-N 1 2 456.634 6.249 50 0 JKAALO Cc1ccc(Oc2nc(N3CCCCC3)nc3c2C[N@H+](Cc2ccc(C(F)(F)F)cc2)CC3)cc1 ZINC000096281827 130028899 /nfs/dbraw/zinc/02/88/99/130028899.db2.gz XKVCFHQWJMSYOT-UHFFFAOYSA-N 1 2 482.550 6.145 50 0 JKAALO Cc1ccc(Oc2nc(N3CCCCC3)nc3c2C[N@@H+](Cc2ccc(C(F)(F)F)cc2)CC3)cc1 ZINC000096281827 130028902 /nfs/dbraw/zinc/02/89/02/130028902.db2.gz XKVCFHQWJMSYOT-UHFFFAOYSA-N 1 2 482.550 6.145 50 0 JKAALO Cc1cccn2cc(-c3cccc(NC(=O)c4ccc(N5C(=O)[C@@H]6CCCC[C@@H]6C5=O)cc4)c3)[nH+]c12 ZINC000096299723 130053644 /nfs/dbraw/zinc/05/36/44/130053644.db2.gz QGFNDUKHEGSZTP-PSWAGMNNSA-N 1 2 478.552 5.242 50 0 JKAALO CCc1[nH+]c(C(C)C)nc(N2CCN(C(=O)c3cccs3)CC2)c1Cc1cccc(Cl)c1 ZINC000096316856 130059618 /nfs/dbraw/zinc/05/96/18/130059618.db2.gz ASDATMREPAIVEY-UHFFFAOYSA-N 1 2 469.054 5.431 50 0 JKAALO CC[C@H](C)c1nc(N2CCN(C(=O)c3cccs3)CC2)c(Cc2ccccc2F)c(C)[nH+]1 ZINC000096317067 130060016 /nfs/dbraw/zinc/06/00/16/130060016.db2.gz DRJOKSALJYXOIL-KRWDZBQOSA-N 1 2 452.599 5.052 50 0 JKAALO Cc1cccc(Cc2c(C)[nH+]c(C(C)C)nc2N2CCN(C(=O)c3ccccc3Cl)CC2)c1 ZINC000096317251 130060919 /nfs/dbraw/zinc/06/09/19/130060919.db2.gz VYCRHNWHLRLIDR-UHFFFAOYSA-N 1 2 463.025 5.423 50 0 JKAALO Cc1[nH+]c(C2CC2)nc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1Cc1ccc(Cl)cc1Cl ZINC000096317590 130061668 /nfs/dbraw/zinc/06/16/68/130061668.db2.gz BHMHUCSTLHZODQ-UHFFFAOYSA-N 1 2 499.417 5.662 50 0 JKAALO Cc1[nH+]c(C2CC2)nc(N2CCN(C(=O)c3ccco3)CC2)c1Cc1ccc(Cl)cc1Cl ZINC000096317593 130061724 /nfs/dbraw/zinc/06/17/24/130061724.db2.gz DXHCTGDITJVSHC-UHFFFAOYSA-N 1 2 471.388 5.115 50 0 JKAALO CCc1[nH+]c(CC(C)C)nc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1Cc1ccc(C)cc1 ZINC000096317607 130061748 /nfs/dbraw/zinc/06/17/48/130061748.db2.gz DJZHHNWKURSVRA-UHFFFAOYSA-N 1 2 474.624 5.238 50 0 JKAALO Cc1[nH+]c(C(C)C)nc(N2CCN(C(=O)NC(C)C)CC2)c1Cc1ccc(Cl)cc1Cl ZINC000096317755 130062064 /nfs/dbraw/zinc/06/20/64/130062064.db2.gz NNAOUYNOENCKBS-UHFFFAOYSA-N 1 2 464.441 5.046 50 0 JKAALO Cc1[nH+]c(CC(C)C)nc(N2CCN(C(=O)C(C)C)CC2)c1Cc1ccc(Cl)cc1Cl ZINC000096317775 130062333 /nfs/dbraw/zinc/06/23/33/130062333.db2.gz MEJRTJFSGUONQE-UHFFFAOYSA-N 1 2 463.453 5.186 50 0 JKAALO Cc1[nH+]c(CC(C)C)nc(N2CCN(C(=O)CC(C)C)CC2)c1Cc1ccc(Cl)cc1Cl ZINC000096317779 130062360 /nfs/dbraw/zinc/06/23/60/130062360.db2.gz ZXKMPFXZBWHQBT-UHFFFAOYSA-N 1 2 477.480 5.576 50 0 JKAALO Cc1nc(N2CCN(C(=O)c3cccs3)CC2)c(Cc2c(F)cccc2Cl)c(C(C)C)[nH+]1 ZINC000096317868 130062680 /nfs/dbraw/zinc/06/26/80/130062680.db2.gz JCXHTCVBNUOYCN-UHFFFAOYSA-N 1 2 473.017 5.316 50 0 JKAALO CCOC(=O)C1CC[NH+](CC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@@H]2c2ccccc2)CC1 ZINC000096399902 130077235 /nfs/dbraw/zinc/07/72/35/130077235.db2.gz DXRSYJAHPQMYFI-VQZWEQMUSA-N 1 2 485.628 5.085 50 0 JKAALO CN(C(=O)CSC1=[NH+][C@H](c2ccccc2)C2=C(N1)C(=Cc1ccccc1)CCC2)c1ccccc1 ZINC000102901862 130381306 /nfs/dbraw/zinc/38/13/06/130381306.db2.gz ZTEUDNZMUKCIGW-CZZSLVPDSA-N 1 2 479.649 6.605 50 0 JKAALO CC(C)NC(=O)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccccc2Cl)n1 ZINC000036063982 519718300 /nfs/dbraw/zinc/71/83/00/519718300.db2.gz WKOIRVTWNUOGLZ-UHFFFAOYSA-N 1 2 450.970 5.192 50 0 JKAALO CC(C)NC(=O)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccccc2Cl)n1 ZINC000036063982 519718302 /nfs/dbraw/zinc/71/83/02/519718302.db2.gz WKOIRVTWNUOGLZ-UHFFFAOYSA-N 1 2 450.970 5.192 50 0 JKAALO CC(C)CNC(=O)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(Cl)cc2)n1 ZINC000036064056 519742430 /nfs/dbraw/zinc/74/24/30/519742430.db2.gz VCZVCNYZOXXWPX-UHFFFAOYSA-N 1 2 464.997 5.440 50 0 JKAALO CC(C)CNC(=O)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(Cl)cc2)n1 ZINC000036064056 519742431 /nfs/dbraw/zinc/74/24/31/519742431.db2.gz VCZVCNYZOXXWPX-UHFFFAOYSA-N 1 2 464.997 5.440 50 0 JKAALO CC(C)c1cc(N(C)C2CCCCC2)nc(SCc2ccc(C(=O)NC[C@H]3CCCO3)cc2)[nH+]1 ZINC000036051539 519832978 /nfs/dbraw/zinc/83/29/78/519832978.db2.gz BKTHRKXGKJVOAV-HSZRJFAPSA-N 1 2 482.694 5.570 50 0 JKAALO CC(C)c1cc(N(C)C2CCCCC2)nc(SCc2ccc(C(=O)NC[C@@H]3CCCO3)cc2)[nH+]1 ZINC000036051538 519832983 /nfs/dbraw/zinc/83/29/83/519832983.db2.gz BKTHRKXGKJVOAV-QHCPKHFHSA-N 1 2 482.694 5.570 50 0 JKAALO CC(C)c1ccc(C[N@H+](Cc2nc(C(=O)NCCc3ccccn3)co2)Cc2ccccc2)cc1 ZINC000036073692 519835795 /nfs/dbraw/zinc/83/57/95/519835795.db2.gz HORYFVFOTLGGCB-UHFFFAOYSA-N 1 2 468.601 5.368 50 0 JKAALO CC(C)c1ccc(C[N@@H+](Cc2nc(C(=O)NCCc3ccccn3)co2)Cc2ccccc2)cc1 ZINC000036073692 519835796 /nfs/dbraw/zinc/83/57/96/519835796.db2.gz HORYFVFOTLGGCB-UHFFFAOYSA-N 1 2 468.601 5.368 50 0 JKAALO CCNC(=O)c1cccc(CSc2nc(N3CCN(c4ccccc4Cl)CC3)cc(CC)[nH+]2)c1 ZINC000036038564 519899508 /nfs/dbraw/zinc/89/95/08/519899508.db2.gz XMQIFSFPCCEXTF-UHFFFAOYSA-N 1 2 496.080 5.061 50 0 JKAALO CCNC(=O)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(C(F)(F)F)cc2)n1 ZINC000036072176 519901848 /nfs/dbraw/zinc/90/18/48/519901848.db2.gz AMSHLQXGYYSSQU-UHFFFAOYSA-N 1 2 470.495 5.169 50 0 JKAALO CCNC(=O)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(C(F)(F)F)cc2)n1 ZINC000036072176 519901849 /nfs/dbraw/zinc/90/18/49/519901849.db2.gz AMSHLQXGYYSSQU-UHFFFAOYSA-N 1 2 470.495 5.169 50 0 JKAALO CCCCC(=O)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000022660285 519907516 /nfs/dbraw/zinc/90/75/16/519907516.db2.gz UVWAINWAAGLYLI-HSZRJFAPSA-N 1 2 482.974 5.951 50 0 JKAALO CCCOc1c(Br)cc(C(=O)N[C@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)cc1OC ZINC000021600950 520290826 /nfs/dbraw/zinc/29/08/26/520290826.db2.gz KBIBQDLPDODCHQ-IBGZPJMESA-N 1 2 492.801 5.153 50 0 JKAALO CCCOc1c(Cl)cc(C(=O)N[C@@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)cc1OCC ZINC000016262345 520294302 /nfs/dbraw/zinc/29/43/02/520294302.db2.gz PTXDXPIKEPIOID-HXUWFJFHSA-N 1 2 462.377 5.434 50 0 JKAALO CCCCCc1ccc(S(=O)(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000020421511 520325317 /nfs/dbraw/zinc/32/53/17/520325317.db2.gz ZYUPBKIVQWTGDU-UHFFFAOYSA-N 1 2 462.659 5.515 50 0 JKAALO CCCC[N@H+](CCCNC(=O)c1ccc(CS(=O)(=O)Cc2cccc(C)c2)o1)c1ccccc1 ZINC000008814268 520501569 /nfs/dbraw/zinc/50/15/69/520501569.db2.gz RUOPUMLRJXJTFL-UHFFFAOYSA-N 1 2 482.646 5.130 50 0 JKAALO CCCC[N@@H+](CCCNC(=O)c1ccc(CS(=O)(=O)Cc2cccc(C)c2)o1)c1ccccc1 ZINC000008814268 520501577 /nfs/dbraw/zinc/50/15/77/520501577.db2.gz RUOPUMLRJXJTFL-UHFFFAOYSA-N 1 2 482.646 5.130 50 0 JKAALO CC1=C(C(=O)N2CCCCC2)[C@H](c2ccc(Br)cc2)n2c3ccccc3[nH+]c2N1 ZINC000004786860 520793368 /nfs/dbraw/zinc/79/33/68/520793368.db2.gz JRXOXSKPQNIXAI-NRFANRHFSA-N 1 2 451.368 5.100 50 0 JKAALO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3S[C@@H](C)c2ccccc2)cc1 ZINC000016757518 520837938 /nfs/dbraw/zinc/83/79/38/520837938.db2.gz LRMIEKQPBXOVOY-FQEVSTJZSA-N 1 2 451.595 7.340 50 0 JKAALO CCN(CC)c1cc(C)c2cc(NC(=O)c3cc(-c4ccco4)nc4ccccc43)ccc2[nH+]1 ZINC000004757362 520875943 /nfs/dbraw/zinc/87/59/43/520875943.db2.gz OUONQMRQUWGIRI-UHFFFAOYSA-N 1 2 450.542 6.450 50 0 JKAALO CC[N@H+](CCCN1C(=O)c2cc3occc3n2C[C@]1(C)C(=O)NC1CCCCC1)c1cccc(C)c1 ZINC000021810698 521010274 /nfs/dbraw/zinc/01/02/74/521010274.db2.gz MTHWHFMKPRDUDT-GDLZYMKVSA-N 1 2 490.648 5.123 50 0 JKAALO CC[N@@H+](CCCN1C(=O)c2cc3occc3n2C[C@]1(C)C(=O)NC1CCCCC1)c1cccc(C)c1 ZINC000021810698 521010282 /nfs/dbraw/zinc/01/02/82/521010282.db2.gz MTHWHFMKPRDUDT-GDLZYMKVSA-N 1 2 490.648 5.123 50 0 JKAALO CC[N@H+](CCCNC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C(C)(C)C)C3)c1ccccc1 ZINC000021882640 521017131 /nfs/dbraw/zinc/01/71/31/521017131.db2.gz VILBXJHFXAZFSL-IBGZPJMESA-N 1 2 494.705 5.101 50 0 JKAALO CC[N@@H+](CCCNC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C(C)(C)C)C3)c1ccccc1 ZINC000021882640 521017136 /nfs/dbraw/zinc/01/71/36/521017136.db2.gz VILBXJHFXAZFSL-IBGZPJMESA-N 1 2 494.705 5.101 50 0 JKAALO CCC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1 ZINC000036304700 521182124 /nfs/dbraw/zinc/18/21/24/521182124.db2.gz UGBJUOXIVDPOCU-DEOSSOPVSA-N 1 2 459.590 6.038 50 0 JKAALO CCC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1 ZINC000036304700 521182131 /nfs/dbraw/zinc/18/21/31/521182131.db2.gz UGBJUOXIVDPOCU-DEOSSOPVSA-N 1 2 459.590 6.038 50 0 JKAALO CCC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F ZINC000036304064 521183045 /nfs/dbraw/zinc/18/30/45/521183045.db2.gz CTENEFHSRIQFQG-QFIPXVFZSA-N 1 2 481.543 6.007 50 0 JKAALO CCC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F ZINC000036304064 521183054 /nfs/dbraw/zinc/18/30/54/521183054.db2.gz CTENEFHSRIQFQG-QFIPXVFZSA-N 1 2 481.543 6.007 50 0 JKAALO CCOc1ccc([C@@H](C2Sc3nc(C)nn3C2=O)[NH+]2CCC(Cc3ccccc3)CC2)cc1OC ZINC000022626440 521231232 /nfs/dbraw/zinc/23/12/32/521231232.db2.gz XKKOZJRDSHQRTG-DEOSSOPVSA-N 1 2 492.645 5.256 50 0 JKAALO CCOc1ccc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3[nH+]c4ccccc4n32)cc1OCC ZINC000012412144 521265021 /nfs/dbraw/zinc/26/50/21/521265021.db2.gz KUWOHUAQKUGYSH-NDEPHWFRSA-N 1 2 496.611 6.378 50 0 JKAALO CCCCc1ccc(C(=O)N2CC[NH+]([C@@H](C(=O)Nc3ccc(Cl)cc3)C3CCCC3)CC2)cc1 ZINC000036311278 521268493 /nfs/dbraw/zinc/26/84/93/521268493.db2.gz RHUHWTHCGHOEHH-AREMUKBSSA-N 1 2 482.068 5.638 50 0 JKAALO CCC[N@@H+](Cc1nc(=O)c2c(-c3ccc(Cl)cc3)csc2[nH]1)C[C@H](O)COc1ccccc1C ZINC000036207781 521693587 /nfs/dbraw/zinc/69/35/87/521693587.db2.gz ZKCVJYWOEBIZOM-FQEVSTJZSA-N 1 2 498.048 5.265 50 0 JKAALO CCC[N@H+](Cc1nc(=O)c2c(-c3ccc(Cl)cc3)csc2[nH]1)C[C@H](O)COc1ccccc1C ZINC000036207781 521693589 /nfs/dbraw/zinc/69/35/89/521693589.db2.gz ZKCVJYWOEBIZOM-FQEVSTJZSA-N 1 2 498.048 5.265 50 0 JKAALO COC(=O)c1c(NC(=O)Nc2ccc(CCc3[nH]c4ccccc4[nH+]3)cc2)sc2c1CCCC2 ZINC000013348223 521783273 /nfs/dbraw/zinc/78/32/73/521783273.db2.gz SCKHJTAYZQBALT-UHFFFAOYSA-N 1 2 474.586 5.719 50 0 JKAALO COc1c2c(cc3c1[C@@H](CC(=O)c1ccc(-c4cc(Cl)ccc4Cl)o1)[N@H+](C)CC3)OCO2 ZINC000020410831 521888559 /nfs/dbraw/zinc/88/85/59/521888559.db2.gz LZNUOMVEWAHTDR-QGZVFWFLSA-N 1 2 474.340 5.793 50 0 biogenic JKAALO COc1c2c(cc3c1[C@@H](CC(=O)c1ccc(-c4cc(Cl)ccc4Cl)o1)[N@@H+](C)CC3)OCO2 ZINC000020410831 521888567 /nfs/dbraw/zinc/88/85/67/521888567.db2.gz LZNUOMVEWAHTDR-QGZVFWFLSA-N 1 2 474.340 5.793 50 0 biogenic JKAALO COc1c2c(cc3c1[C@H](CC(=O)c1ccc4noc(-c5ccc(Cl)cc5)c4c1)[N@H+](C)CC3)OCO2 ZINC000036636077 521889425 /nfs/dbraw/zinc/88/94/25/521889425.db2.gz AKOAKDANCVVYEJ-NRFANRHFSA-N 1 2 490.943 5.688 50 0 JKAALO COc1c2c(cc3c1[C@H](CC(=O)c1ccc4noc(-c5ccc(Cl)cc5)c4c1)[N@@H+](C)CC3)OCO2 ZINC000036636077 521889432 /nfs/dbraw/zinc/88/94/32/521889432.db2.gz AKOAKDANCVVYEJ-NRFANRHFSA-N 1 2 490.943 5.688 50 0 JKAALO COc1cc(C[N@@H+]2CCOc3ccc([C@@H](O)c4ccncc4)cc3C2)ccc1OCc1ccccc1 ZINC000014993420 522391468 /nfs/dbraw/zinc/39/14/68/522391468.db2.gz WEUMJDXTLSRJIV-PMERELPUSA-N 1 2 482.580 5.146 50 0 JKAALO COc1cc(C[N@H+]2CCOc3ccc([C@@H](O)c4ccncc4)cc3C2)ccc1OCc1ccccc1 ZINC000014993420 522391476 /nfs/dbraw/zinc/39/14/76/522391476.db2.gz WEUMJDXTLSRJIV-PMERELPUSA-N 1 2 482.580 5.146 50 0 JKAALO COc1cc(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccc(Cl)c2)cc(OC)c1O ZINC000016672189 522397107 /nfs/dbraw/zinc/39/71/07/522397107.db2.gz AWPLAOKKVQPSFS-VWLOTQADSA-N 1 2 469.965 5.228 50 0 JKAALO COc1cc(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccc(Cl)c2)cc(OC)c1O ZINC000016672189 522397116 /nfs/dbraw/zinc/39/71/16/522397116.db2.gz AWPLAOKKVQPSFS-VWLOTQADSA-N 1 2 469.965 5.228 50 0 JKAALO COc1cc(CNc2ccc([NH+]3CCCC3)cc2)cc(Br)c1OCc1ccc(F)cc1 ZINC000016195547 522491910 /nfs/dbraw/zinc/49/19/10/522491910.db2.gz DZUGYBJQMFJPJG-UHFFFAOYSA-N 1 2 485.397 6.388 50 0 JKAALO COc1cc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2cccc(F)c2)c(OC)cc1Cl ZINC000012416661 522646448 /nfs/dbraw/zinc/64/64/48/522646448.db2.gz HKYMCITYQBUPGM-XMMPIXPASA-N 1 2 492.938 5.774 50 0 JKAALO COc1cc(OC)c([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3[nH+]c4ccccc4n32)cc1OC ZINC000004768021 522833799 /nfs/dbraw/zinc/83/37/99/522833799.db2.gz TWQGZOGGMINQAK-MHZLTWQESA-N 1 2 498.583 5.607 50 0 JKAALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3c(C)cccc3C(C)(C)C)cc1)=[NH+]CC2 ZINC000033428841 523021812 /nfs/dbraw/zinc/02/18/12/523021812.db2.gz ZBHOUZOEFKZXDJ-UHFFFAOYSA-N 1 2 485.628 6.542 50 0 JKAALO COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N[C@@H](c2[nH+]ccn2C)c2ccc(OC)cc2)cc1 ZINC000016476461 523074123 /nfs/dbraw/zinc/07/41/23/523074123.db2.gz NSZYZVJNYQTGKW-GDLZYMKVSA-N 1 2 494.595 5.424 50 0 JKAALO COc1ccc(-c2cc(C(=O)N[C@@H](C)[C@H](c3ccccc3)[NH+]3CCOCC3)c3ccccc3n2)cc1 ZINC000012498011 523098122 /nfs/dbraw/zinc/09/81/22/523098122.db2.gz RCYAFWVMSAOCSP-KCWXNJEJSA-N 1 2 481.596 5.102 50 0 JKAALO CCn1c(C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc2c(-c3cccs3)nn(-c3ccccc3)c21 ZINC000033277397 523113631 /nfs/dbraw/zinc/11/36/31/523113631.db2.gz XLXXTUZTASCOBC-UHFFFAOYSA-N 1 2 495.652 5.533 50 0 JKAALO COc1ccc(-c2ccc(C(=O)N3CCC(n4c5ccc(F)cc5[nH+]c4C4CCC4)CC3)o2)cc1 ZINC000014989188 523128546 /nfs/dbraw/zinc/12/85/46/523128546.db2.gz QFWFHIHERJLVQK-UHFFFAOYSA-N 1 2 473.548 6.189 50 0 JKAALO CCn1c(CCc2ccc(NC(=O)c3n[nH]c4c3CCc3cc(OC)ccc3-4)cc2)[nH+]c2ccccc21 ZINC000045901794 523181995 /nfs/dbraw/zinc/18/19/95/523181995.db2.gz VSPNVYCOOKYXGB-UHFFFAOYSA-N 1 2 491.595 5.591 50 0 JKAALO CCn1c(CCc2ccccc2NS(=O)(=O)c2ccc(F)c(Cl)c2)[nH+]c2ccccc21 ZINC000033116518 523184862 /nfs/dbraw/zinc/18/48/62/523184862.db2.gz RZCHEVIWICEAIN-UHFFFAOYSA-N 1 2 457.958 5.435 50 0 JKAALO CCn1c2ccccc2[nH+]c1CCc1ccccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1 ZINC000033275350 523185619 /nfs/dbraw/zinc/18/56/19/523185619.db2.gz JKRUBQZTHOYSBJ-UHFFFAOYSA-N 1 2 461.631 5.940 50 0 JKAALO CCn1c2ccccc2[nH+]c1CCc1ccccc1NS(=O)(=O)c1ccc2c(c1)CCCC2 ZINC000033116519 523186421 /nfs/dbraw/zinc/18/64/21/523186421.db2.gz WMJAORGZQSRHEX-UHFFFAOYSA-N 1 2 459.615 5.521 50 0 JKAALO CCn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 ZINC000021664252 523284817 /nfs/dbraw/zinc/28/48/17/523284817.db2.gz GYUDFQKTHMUQFI-UHFFFAOYSA-N 1 2 473.520 5.661 50 0 JKAALO CCn1c2ccccc2[nH+]c1CCc1ccccc1NS(=O)(=O)c1cccc(Cl)c1C ZINC000033116529 523285169 /nfs/dbraw/zinc/28/51/69/523285169.db2.gz VANQYXYRHKKRTI-UHFFFAOYSA-N 1 2 453.995 5.604 50 0 JKAALO COc1ccc(-n2c(SCCCc3ccccc3)nc3sc4c(c3c2=O)CC[N@H+](C)C4)cc1 ZINC000020391377 523321645 /nfs/dbraw/zinc/32/16/45/523321645.db2.gz SFIIDDZMFJMPGV-UHFFFAOYSA-N 1 2 477.655 5.169 50 0 JKAALO COc1ccc(-n2c(SCCCc3ccccc3)nc3sc4c(c3c2=O)CC[N@@H+](C)C4)cc1 ZINC000020391377 523321653 /nfs/dbraw/zinc/32/16/53/523321653.db2.gz SFIIDDZMFJMPGV-UHFFFAOYSA-N 1 2 477.655 5.169 50 0 JKAALO Cn1c(CSc2nc3ccccc3s2)nn(C[N@H+](C)[C@@H]2CCc3ccccc32)c1=S ZINC000022758011 523621727 /nfs/dbraw/zinc/62/17/27/523621727.db2.gz MDJIFDOPTVMWRE-GOSISDBHSA-N 1 2 453.662 5.430 50 0 JKAALO Cn1c(CSc2nc3ccccc3s2)nn(C[N@@H+](C)[C@@H]2CCc3ccccc32)c1=S ZINC000022758011 523621741 /nfs/dbraw/zinc/62/17/41/523621741.db2.gz MDJIFDOPTVMWRE-GOSISDBHSA-N 1 2 453.662 5.430 50 0 JKAALO CC[C@@]1(c2ccc(Nc3c(-c4ccc(OC)cc4)[nH+]c4ccc(Cl)cn43)cc2)CCC(=O)NC1=O ZINC000012418995 523747439 /nfs/dbraw/zinc/74/74/39/523747439.db2.gz VTXJNWAYBYFXHZ-MHZLTWQESA-N 1 2 488.975 5.491 50 0 JKAALO COC(=O)[C@@H]1C[C@H](NC(=O)c2[nH]c3ccc(Cl)cc3c2-c2ccccc2)C[N@@H+]1Cc1ccccc1 ZINC000014988826 523788970 /nfs/dbraw/zinc/78/89/70/523788970.db2.gz FSIPAFBDCKVLAE-URXFXBBRSA-N 1 2 487.987 5.034 50 0 JKAALO COC(=O)[C@@H]1C[C@H](NC(=O)c2[nH]c3ccc(Cl)cc3c2-c2ccccc2)C[N@H+]1Cc1ccccc1 ZINC000014988826 523788975 /nfs/dbraw/zinc/78/89/75/523788975.db2.gz FSIPAFBDCKVLAE-URXFXBBRSA-N 1 2 487.987 5.034 50 0 JKAALO CCc1cc([C@H](Nc2cccc[nH+]2)c2ccc3c(c2)OCO3)c(NC(=O)c2ccccc2)s1 ZINC000035476916 523843652 /nfs/dbraw/zinc/84/36/52/523843652.db2.gz NBAHVKONMILNIM-XMMPIXPASA-N 1 2 457.555 5.888 50 0 JKAALO COc1ccc(CC(=O)N2CC[NH+](C[C@@H](OCc3cccc(C)c3)c3ccc(Cl)cc3)CC2)cc1 ZINC000023335065 523893380 /nfs/dbraw/zinc/89/33/80/523893380.db2.gz AINOXYQGUZKLOU-MUUNZHRXSA-N 1 2 493.047 5.302 50 0 JKAALO C[N@@H+]1CCc2c(sc3nc(SCc4ccccc4Cl)n(-c4ccccc4)c(=O)c23)C1 ZINC000020393085 523996131 /nfs/dbraw/zinc/99/61/31/523996131.db2.gz LXLSQSFYYPBNNN-UHFFFAOYSA-N 1 2 454.020 5.381 50 0 JKAALO C[N@H+]1CCc2c(sc3nc(SCc4ccccc4Cl)n(-c4ccccc4)c(=O)c23)C1 ZINC000020393085 523996138 /nfs/dbraw/zinc/99/61/38/523996138.db2.gz LXLSQSFYYPBNNN-UHFFFAOYSA-N 1 2 454.020 5.381 50 0 JKAALO CC[C@H](C)NC(=O)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccccc2C(F)(F)F)n1 ZINC000036064044 524001249 /nfs/dbraw/zinc/00/12/49/524001249.db2.gz NIHHUCCTQWNCPN-SFHVURJKSA-N 1 2 498.549 5.948 50 0 JKAALO CC[C@H](C)NC(=O)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccccc2C(F)(F)F)n1 ZINC000036064044 524001256 /nfs/dbraw/zinc/00/12/56/524001256.db2.gz NIHHUCCTQWNCPN-SFHVURJKSA-N 1 2 498.549 5.948 50 0 JKAALO COc1ccc(C[N@H+](C)Cc2nnc(SCc3ccccc3C)n2C[C@H]2CCCO2)cc1C ZINC000014954790 524008422 /nfs/dbraw/zinc/00/84/22/524008422.db2.gz RVCRVVHUWHUCJT-HSZRJFAPSA-N 1 2 466.651 5.007 50 0 JKAALO COc1ccc(C[N@@H+](C)Cc2nnc(SCc3ccccc3C)n2C[C@H]2CCCO2)cc1C ZINC000014954790 524008427 /nfs/dbraw/zinc/00/84/27/524008427.db2.gz RVCRVVHUWHUCJT-HSZRJFAPSA-N 1 2 466.651 5.007 50 0 JKAALO COc1ccc(C[N@@H+]2CCc3nc(SCc4nc(-c5ccccc5)oc4C)[nH]c(=O)c3C2)cc1 ZINC000033287202 524039959 /nfs/dbraw/zinc/03/99/59/524039959.db2.gz DFTWIEKENVDCNT-UHFFFAOYSA-N 1 2 474.586 5.005 50 0 JKAALO COc1ccc(C[N@H+]2CCc3nc(SCc4nc(-c5ccccc5)oc4C)[nH]c(=O)c3C2)cc1 ZINC000033287202 524039963 /nfs/dbraw/zinc/03/99/63/524039963.db2.gz DFTWIEKENVDCNT-UHFFFAOYSA-N 1 2 474.586 5.005 50 0 JKAALO Cc1ccc(C)c(C[N@H+](Cc2nc(C(=O)N[C@@H](C)c3ccccc3)co2)Cc2ccccc2)c1 ZINC000036073733 524097987 /nfs/dbraw/zinc/09/79/87/524097987.db2.gz FSAHCNBNXMLFMX-QHCPKHFHSA-N 1 2 453.586 5.985 50 0 JKAALO Cc1ccc(C)c(C[N@@H+](Cc2nc(C(=O)N[C@@H](C)c3ccccc3)co2)Cc2ccccc2)c1 ZINC000036073733 524097996 /nfs/dbraw/zinc/09/79/96/524097996.db2.gz FSAHCNBNXMLFMX-QHCPKHFHSA-N 1 2 453.586 5.985 50 0 JKAALO Cc1ccc(C)c(C[N@@H+](Cc2nc(C(=O)N(C)Cc3ccccc3)co2)[C@@H](C)c2ccccc2)c1 ZINC000036073440 524098026 /nfs/dbraw/zinc/09/80/26/524098026.db2.gz WZNGYQCYVIKVIO-DEOSSOPVSA-N 1 2 467.613 6.327 50 0 JKAALO Cc1ccc(C)c(C[N@H+](Cc2nc(C(=O)N(C)Cc3ccccc3)co2)[C@@H](C)c2ccccc2)c1 ZINC000036073440 524098034 /nfs/dbraw/zinc/09/80/34/524098034.db2.gz WZNGYQCYVIKVIO-DEOSSOPVSA-N 1 2 467.613 6.327 50 0 JKAALO Cc1ccc(C)c(C[N@H+](Cc2nc(C(=O)N[C@H](C)c3ccccc3)co2)Cc2ccccc2)c1 ZINC000036073734 524098879 /nfs/dbraw/zinc/09/88/79/524098879.db2.gz FSAHCNBNXMLFMX-HSZRJFAPSA-N 1 2 453.586 5.985 50 0 JKAALO Cc1ccc(C)c(C[N@@H+](Cc2nc(C(=O)N[C@H](C)c3ccccc3)co2)Cc2ccccc2)c1 ZINC000036073734 524098891 /nfs/dbraw/zinc/09/88/91/524098891.db2.gz FSAHCNBNXMLFMX-HSZRJFAPSA-N 1 2 453.586 5.985 50 0 JKAALO Cc1ccc(C)c(C[N@@H+](Cc2nc(C(=O)NCc3ccccc3)co2)[C@@H](C)c2ccccc2)c1 ZINC000036073418 524099086 /nfs/dbraw/zinc/09/90/86/524099086.db2.gz QSXIHYHRUIRDNC-QHCPKHFHSA-N 1 2 453.586 5.985 50 0 JKAALO Cc1ccc(C)c(C[N@H+](Cc2nc(C(=O)NCc3ccccc3)co2)[C@@H](C)c2ccccc2)c1 ZINC000036073418 524099094 /nfs/dbraw/zinc/09/90/94/524099094.db2.gz QSXIHYHRUIRDNC-QHCPKHFHSA-N 1 2 453.586 5.985 50 0 JKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)CCC(C)C)CC2)OCc2cccc(Cl)c2)c1 ZINC000022647446 524158999 /nfs/dbraw/zinc/15/89/99/524158999.db2.gz PBFQJONOBRNSJG-VWLOTQADSA-N 1 2 459.030 5.187 50 0 JKAALO Cc1ccc(C[N@@H+](Cc2nc(C(=O)N(C)Cc3ccccc3)co2)[C@@H](C)c2ccccc2)c(C)c1 ZINC000036073592 524421802 /nfs/dbraw/zinc/42/18/02/524421802.db2.gz FCKPGOPYLOFPTJ-DEOSSOPVSA-N 1 2 467.613 6.327 50 0 JKAALO Cc1ccc(C[N@H+](Cc2nc(C(=O)N(C)Cc3ccccc3)co2)[C@@H](C)c2ccccc2)c(C)c1 ZINC000036073592 524421812 /nfs/dbraw/zinc/42/18/12/524421812.db2.gz FCKPGOPYLOFPTJ-DEOSSOPVSA-N 1 2 467.613 6.327 50 0 JKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)NCC3CCCCC3)CC2)c2ccc(Cl)cc2)c1 ZINC000022653208 524444679 /nfs/dbraw/zinc/44/46/79/524444679.db2.gz GJGGOEHJZUQUSB-MHZLTWQESA-N 1 2 484.084 5.814 50 0 JKAALO COc1ccc(NC(=O)C2CCN(c3cc(C)c4cc(NC(C)=O)ccc4[nH+]3)CC2)cc1Cl ZINC000021703960 524473088 /nfs/dbraw/zinc/47/30/88/524473088.db2.gz NSIZTUMEYINOMH-UHFFFAOYSA-N 1 2 466.969 5.019 50 0 JKAALO COc1ccccc1OCCn1c2ccccc2n(CCOc2ccc(C(C)(C)C)cc2)c1=[NH2+] ZINC000016474224 524680187 /nfs/dbraw/zinc/68/01/87/524680187.db2.gz JJTQZYONJFPQBS-UHFFFAOYSA-N 1 2 459.590 5.386 50 0 JKAALO Cc1ccc(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)cc1 ZINC000035794846 524691275 /nfs/dbraw/zinc/69/12/75/524691275.db2.gz GBWUXHFRGJYXLR-UHFFFAOYSA-N 1 2 484.431 5.654 50 0 JKAALO Cc1ccc(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1 ZINC000033687073 524691561 /nfs/dbraw/zinc/69/15/61/524691561.db2.gz MPUOYKOQXSTCOC-UHFFFAOYSA-N 1 2 476.624 5.622 50 0 JKAALO Cc1ccccc1-c1csc2[nH]c(C[N@@H+](Cc3ccccc3)C[C@@H](O)COC(C)(C)C)nc(=O)c12 ZINC000036205721 525008275 /nfs/dbraw/zinc/00/82/75/525008275.db2.gz ARMLVCBMLRTUIU-OAQYLSRUSA-N 1 2 491.657 5.138 50 0 JKAALO Cc1ccccc1-c1csc2[nH]c(C[N@H+](Cc3ccccc3)C[C@@H](O)COC(C)(C)C)nc(=O)c12 ZINC000036205721 525008288 /nfs/dbraw/zinc/00/82/88/525008288.db2.gz ARMLVCBMLRTUIU-OAQYLSRUSA-N 1 2 491.657 5.138 50 0 JKAALO Cc1ccccc1-c1csc2[nH]c(C[N@@H+](Cc3ccccc3)C[C@H](O)COC(C)(C)C)nc(=O)c12 ZINC000036205718 525008728 /nfs/dbraw/zinc/00/87/28/525008728.db2.gz ARMLVCBMLRTUIU-NRFANRHFSA-N 1 2 491.657 5.138 50 0 JKAALO Cc1ccccc1-c1csc2[nH]c(C[N@H+](Cc3ccccc3)C[C@H](O)COC(C)(C)C)nc(=O)c12 ZINC000036205718 525008736 /nfs/dbraw/zinc/00/87/36/525008736.db2.gz ARMLVCBMLRTUIU-NRFANRHFSA-N 1 2 491.657 5.138 50 0 JKAALO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2cccc3ccccc32)c(C)c1 ZINC000012447079 525022560 /nfs/dbraw/zinc/02/25/60/525022560.db2.gz HQQGLFFPKDEFIA-NDEPHWFRSA-N 1 2 458.565 6.734 50 0 JKAALO Cc1cc(N2CCC(C)CC2)[nH+]c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc12 ZINC000004757602 525054454 /nfs/dbraw/zinc/05/44/54/525054454.db2.gz VBZJSAMBGKIIKO-UHFFFAOYSA-N 1 2 458.389 6.104 50 0 JKAALO Cc1cc(N2CCCCC2)nc(Nc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc2)[nH+]1 ZINC000033078153 525064481 /nfs/dbraw/zinc/06/44/81/525064481.db2.gz PROBIKIHBMQEGM-UHFFFAOYSA-N 1 2 455.484 5.790 50 0 JKAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)Nc2cccc3ccccc32)CC1 ZINC000020389015 525210801 /nfs/dbraw/zinc/21/08/01/525210801.db2.gz KGRNKEIMYRZKQF-UHFFFAOYSA-N 1 2 474.608 6.401 50 0 JKAALO C[C@H](NC(=O)c1ccc2cc[nH+]c(N3CCN(c4ccc(F)cc4)CC3)c2c1)c1ccccc1 ZINC000065002225 525224978 /nfs/dbraw/zinc/22/49/78/525224978.db2.gz NLDZHDYCLYWJPA-FQEVSTJZSA-N 1 2 454.549 5.192 50 0 JKAALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)Nc4ccc5c(c4)OCCO5)cc3)nc(C)[nH+]2)cc1 ZINC000033318628 525321788 /nfs/dbraw/zinc/32/17/88/525321788.db2.gz QGPGXIKBRDBVHC-UHFFFAOYSA-N 1 2 482.544 5.996 50 0 JKAALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)Nc4ccc5c(c4)OCCO5)cc3)[nH+]c(C)n2)cc1 ZINC000033318628 525321802 /nfs/dbraw/zinc/32/18/02/525321802.db2.gz QGPGXIKBRDBVHC-UHFFFAOYSA-N 1 2 482.544 5.996 50 0 JKAALO Cc1ccc(Nc2cc(N3CCN(C(=O)Nc4cc(Cl)ccc4C)CC3)[nH+]c(C)n2)cc1 ZINC000021795896 525322904 /nfs/dbraw/zinc/32/29/04/525322904.db2.gz ZBVDXXLIKUSLPC-UHFFFAOYSA-N 1 2 450.974 5.153 50 0 JKAALO COc1ccc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3[nH+]c4ccccc4n32)cc1OC ZINC000012447068 525384675 /nfs/dbraw/zinc/38/46/75/525384675.db2.gz YXWRUCLGCHYNHC-SANMLTNESA-N 1 2 468.557 5.598 50 0 JKAALO Cc1[nH]c2ccc(NC(=O)c3ccccc3F)cc2c1[C@@H](Nc1cccc[nH+]1)c1ccccn1 ZINC000021805696 525430543 /nfs/dbraw/zinc/43/05/43/525430543.db2.gz XJKLNWXJZODCSD-SANMLTNESA-N 1 2 451.505 5.859 50 0 JKAALO Cc1[nH]c2ccc(NC(=O)c3ccccc3Cl)cc2c1[C@@H](Nc1cccc[nH+]1)c1ccccn1 ZINC000021659657 525431004 /nfs/dbraw/zinc/43/10/04/525431004.db2.gz KUQVIXSKSURTKH-SANMLTNESA-N 1 2 467.960 6.374 50 0 JKAALO Cc1[nH]c2ccc(NC(=O)c3cccc(F)c3)cc2c1[C@H](Nc1cccc[nH+]1)c1ccccn1 ZINC000021805738 525431055 /nfs/dbraw/zinc/43/10/55/525431055.db2.gz MRNWADISUNLCEX-AREMUKBSSA-N 1 2 451.505 5.859 50 0 JKAALO COc1ccc2c(c1)C1=C([C@@H](c3ccc(F)cc3)N3NC=NC3=[NH+]1)[C@H](c1ccc(Cl)cc1)O2 ZINC000025783958 525509364 /nfs/dbraw/zinc/50/93/64/525509364.db2.gz NBAYWSXBWUEQIL-RPWUZVMVSA-N 1 2 460.896 5.292 50 0 JKAALO COc1ccc2cc(CN(C(=O)c3ccoc3)C3CC3)c(N(C)Cc3csc(C)n3)[nH+]c2c1 ZINC000014992213 525625947 /nfs/dbraw/zinc/62/59/47/525625947.db2.gz ZNFLLTNHGRGUJH-UHFFFAOYSA-N 1 2 462.575 5.043 50 0 JKAALO COc1ccc2cc(CN(C(=O)c3sccc3C)C3CC3)c(N(C)Cc3csc(C)n3)[nH+]c2c1 ZINC000014962023 525626210 /nfs/dbraw/zinc/62/62/10/525626210.db2.gz REEWYYLWZJKFPP-UHFFFAOYSA-N 1 2 492.670 5.819 50 0 JKAALO COc1cccc(-c2cn3c([nH+]c(-c4ccccc4)c3-c3ccccc3)n2C[C@@H](O)c2ccccc2)c1 ZINC000012371616 525714737 /nfs/dbraw/zinc/71/47/37/525714737.db2.gz GUARAXQXNDYUND-GDLZYMKVSA-N 1 2 485.587 6.879 50 0 JKAALO COc1cccc(-c2cn3c([nH+]c(-c4ccccc4)c3-c3ccccc3)n2C[C@H](O)c2ccccc2)c1 ZINC000012371615 525715990 /nfs/dbraw/zinc/71/59/90/525715990.db2.gz GUARAXQXNDYUND-LJAQVGFWSA-N 1 2 485.587 6.879 50 0 JKAALO Cc1ccc(-c2cc(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)c3ccccc3n2)s1 ZINC000020407531 525720289 /nfs/dbraw/zinc/72/02/89/525720289.db2.gz ODASVGNCFNMMPV-JXMROGBWSA-N 1 2 453.611 5.743 50 0 JKAALO COc1cccc(-n2c(C[N@H+](C)Cc3sccc3C)nnc2SCc2cccc(Cl)c2)c1 ZINC000014971651 525746144 /nfs/dbraw/zinc/74/61/44/525746144.db2.gz GJIDPILTOKNCHB-UHFFFAOYSA-N 1 2 485.078 6.224 50 0 JKAALO COc1cccc(-n2c(C[N@@H+](C)Cc3sccc3C)nnc2SCc2cccc(Cl)c2)c1 ZINC000014971651 525746153 /nfs/dbraw/zinc/74/61/53/525746153.db2.gz GJIDPILTOKNCHB-UHFFFAOYSA-N 1 2 485.078 6.224 50 0 JKAALO COc1cccc(CC(=O)Nc2ccc3[nH+]c(Nc4cccc(C(F)(F)F)c4)cc(C)c3c2)c1 ZINC000008590568 525875235 /nfs/dbraw/zinc/87/52/35/525875235.db2.gz AZISUYXEBPXJHH-UHFFFAOYSA-N 1 2 465.475 6.495 50 0 JKAALO Cc1ccc(-c2noc(CCC(=O)Nc3ccc(CCc4[nH+]c5ccccc5n4C)cc3)n2)cc1 ZINC000033252633 525875549 /nfs/dbraw/zinc/87/55/49/525875549.db2.gz CFZZTYUQKAEJBC-UHFFFAOYSA-N 1 2 465.557 5.288 50 0 JKAALO COc1cccc(C[N@H+](Cc2nc(C(=O)N[C@H](C)c3ccccc3)co2)[C@@H](C)c2ccccc2)c1 ZINC000036073543 525926129 /nfs/dbraw/zinc/92/61/29/525926129.db2.gz BSXQSCGZYRBJTC-YADHBBJMSA-N 1 2 469.585 5.938 50 0 JKAALO COc1cccc(C[N@@H+](Cc2nc(C(=O)N[C@H](C)c3ccccc3)co2)[C@@H](C)c2ccccc2)c1 ZINC000036073543 525926142 /nfs/dbraw/zinc/92/61/42/525926142.db2.gz BSXQSCGZYRBJTC-YADHBBJMSA-N 1 2 469.585 5.938 50 0 JKAALO COc1cccc(C[N@H+](Cc2nc(C(=O)N[C@@H](C)c3ccccc3)co2)[C@@H](C)c2ccccc2)c1 ZINC000036073542 525927280 /nfs/dbraw/zinc/92/72/80/525927280.db2.gz BSXQSCGZYRBJTC-VXKWHMMOSA-N 1 2 469.585 5.938 50 0 JKAALO COc1cccc(C[N@@H+](Cc2nc(C(=O)N[C@@H](C)c3ccccc3)co2)[C@@H](C)c2ccccc2)c1 ZINC000036073542 525927291 /nfs/dbraw/zinc/92/72/91/525927291.db2.gz BSXQSCGZYRBJTC-VXKWHMMOSA-N 1 2 469.585 5.938 50 0 JKAALO COc1cccc(C[N@@H+]2CCc3nc(SCc4nc(-c5ccccc5)oc4C)[nH]c(=O)c3C2)c1 ZINC000033287169 525955657 /nfs/dbraw/zinc/95/56/57/525955657.db2.gz KVILPNQNEAMIHR-UHFFFAOYSA-N 1 2 474.586 5.005 50 0 JKAALO COc1cccc(C[N@H+]2CCc3nc(SCc4nc(-c5ccccc5)oc4C)[nH]c(=O)c3C2)c1 ZINC000033287169 525955669 /nfs/dbraw/zinc/95/56/69/525955669.db2.gz KVILPNQNEAMIHR-UHFFFAOYSA-N 1 2 474.586 5.005 50 0 JKAALO C[C@H](c1ccccc1)[N@H+](Cc1nc(C(=O)NC[C@@H]2CCCO2)co1)Cc1cccc(C(F)(F)F)c1 ZINC000036083153 526094181 /nfs/dbraw/zinc/09/41/81/526094181.db2.gz ZQELLRRCSZWSJP-GCJKJVERSA-N 1 2 487.522 5.366 50 0 JKAALO C[C@H](c1ccccc1)[N@@H+](Cc1nc(C(=O)NC[C@@H]2CCCO2)co1)Cc1cccc(C(F)(F)F)c1 ZINC000036083153 526094190 /nfs/dbraw/zinc/09/41/90/526094190.db2.gz ZQELLRRCSZWSJP-GCJKJVERSA-N 1 2 487.522 5.366 50 0 JKAALO C[C@@H](c1nnc(SCc2noc(-c3ccc(Cl)cc3)n2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000028187046 526185906 /nfs/dbraw/zinc/18/59/06/526185906.db2.gz OJZXQYHEBCXYJK-ZDUSSCGKSA-N 1 2 458.950 5.025 50 0 JKAALO Cc1ccc2c(c1)sc1nc(-c3ccc(F)cc3)c(C[NH+]3CCN(C(=O)c4ccco4)CC3)n21 ZINC000037399134 526219912 /nfs/dbraw/zinc/21/99/12/526219912.db2.gz KMKIMUCIGAAHBW-UHFFFAOYSA-N 1 2 474.561 5.215 50 0 JKAALO O=C(NCCCc1ccccc1)c1ccc2cc[nH+]c(N3CCN(c4ccc(F)cc4)CC3)c2c1 ZINC000065002223 526278474 /nfs/dbraw/zinc/27/84/74/526278474.db2.gz UOXVSRJBHXKJNH-UHFFFAOYSA-N 1 2 468.576 5.063 50 0 JKAALO Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N[C@H](c3[nH+]ccn3C)c3ccc(Cl)cc3)cc12 ZINC000016262994 526291904 /nfs/dbraw/zinc/29/19/04/526291904.db2.gz UCPCUCSVUQJOPG-QFIPXVFZSA-N 1 2 493.995 5.500 50 0 JKAALO O=C(NCCc1ccccc1)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@H](C(=O)c2ccccc2)[C@@H]2C=CC=C[N@@H+]21 ZINC000016121493 526425221 /nfs/dbraw/zinc/42/52/21/526425221.db2.gz UXDMYZYPIWJCGG-LJWNLINESA-N 1 2 483.011 5.418 50 0 JKAALO O=C(NCCc1ccccc1)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@H](C(=O)c2ccccc2)[C@@H]2C=CC=C[N@H+]21 ZINC000016121493 526425224 /nfs/dbraw/zinc/42/52/24/526425224.db2.gz UXDMYZYPIWJCGG-LJWNLINESA-N 1 2 483.011 5.418 50 0 JKAALO O=C(NCc1ccc(F)cc1)c1ccc2cc[nH+]c(N3CCN(c4ccc(Cl)cc4)CC3)c2c1 ZINC000065002141 526674276 /nfs/dbraw/zinc/67/42/76/526674276.db2.gz HXJSACYLEAFBGO-UHFFFAOYSA-N 1 2 474.967 5.284 50 0 JKAALO O=C(NCc1cccc(F)c1)c1ccc2cc[nH+]c(N3CCN(c4ccc(Cl)cc4)CC3)c2c1 ZINC000065002191 526720006 /nfs/dbraw/zinc/72/00/06/526720006.db2.gz FFEOELJUHALTHV-UHFFFAOYSA-N 1 2 474.967 5.284 50 0 JKAALO Cc1nc(N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c(Cc2cccc(F)c2)c(C)[nH+]1 ZINC000033511734 526729536 /nfs/dbraw/zinc/72/95/36/526729536.db2.gz ZQAVUMJRTFLQKW-UHFFFAOYSA-N 1 2 480.587 5.453 50 0 JKAALO Cc1oc(-c2ccc(C)cc2)nc1CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccc(F)cc1)CC2 ZINC000033287177 526731368 /nfs/dbraw/zinc/73/13/68/526731368.db2.gz JXMVOTZFCALWQC-UHFFFAOYSA-N 1 2 476.577 5.444 50 0 JKAALO Cc1oc(-c2ccc(C)cc2)nc1CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000033287177 526731370 /nfs/dbraw/zinc/73/13/70/526731370.db2.gz JXMVOTZFCALWQC-UHFFFAOYSA-N 1 2 476.577 5.444 50 0 JKAALO O=C(NCc1ccccc1)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)n1 ZINC000036072191 526738953 /nfs/dbraw/zinc/73/89/53/526738953.db2.gz GQCKFKIHBAFPJG-UHFFFAOYSA-N 1 2 482.559 5.470 50 0 JKAALO O=C(NCc1ccccc1)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)n1 ZINC000036072191 526738956 /nfs/dbraw/zinc/73/89/56/526738956.db2.gz GQCKFKIHBAFPJG-UHFFFAOYSA-N 1 2 482.559 5.470 50 0 JKAALO O=C(NCc1ccccc1Cl)c1ccc2cc[nH+]c(N3CCN(c4ccccc4)CC3)c2c1 ZINC000065002442 526747932 /nfs/dbraw/zinc/74/79/32/526747932.db2.gz FFLVBOBCAYIUKP-UHFFFAOYSA-N 1 2 456.977 5.145 50 0 JKAALO Cc1sc(NC(=O)c2ccccc2)c([C@H](Nc2cccc[nH+]2)c2ccc3c(c2)OCO3)c1C ZINC000035476902 526884867 /nfs/dbraw/zinc/88/48/67/526884867.db2.gz SGOVRWLLGMMJPG-XMMPIXPASA-N 1 2 457.555 5.942 50 0 JKAALO O=C(c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(Cl)cc2)n1)N1CCCC1 ZINC000036064066 526897220 /nfs/dbraw/zinc/89/72/20/526897220.db2.gz YHTLCPFQGGSMHY-UHFFFAOYSA-N 1 2 462.981 5.290 50 0 JKAALO O=C(c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(Cl)cc2)n1)N1CCCC1 ZINC000036064066 526897229 /nfs/dbraw/zinc/89/72/29/526897229.db2.gz YHTLCPFQGGSMHY-UHFFFAOYSA-N 1 2 462.981 5.290 50 0 JKAALO O=C(c1sc2cccc(Cl)c2c1Cl)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020509534 526932434 /nfs/dbraw/zinc/93/24/34/526932434.db2.gz BGGDXRCKJXLDBO-UHFFFAOYSA-N 1 2 481.448 6.756 50 0 JKAALO Cc1[nH+]c2ccccc2n1CCc1nc2c3ccccc3nc(SCc3ccccc3F)n2n1 ZINC000008609642 527171289 /nfs/dbraw/zinc/17/12/89/527171289.db2.gz PAVLLVUVPBXFDY-UHFFFAOYSA-N 1 2 468.561 5.610 50 0 JKAALO O=C(Nc1ccc(F)cc1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000036311195 527204117 /nfs/dbraw/zinc/20/41/17/527204117.db2.gz ZPEXCPLFZJOPMQ-QFIPXVFZSA-N 1 2 478.395 5.088 50 0 JKAALO O=S(=O)(c1c(Cl)cccc1Cl)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022828029 527263042 /nfs/dbraw/zinc/26/30/42/527263042.db2.gz GSMSEXYQUHRDKL-UHFFFAOYSA-N 1 2 461.414 5.089 50 0 JKAALO OC(c1ccc(C[N@@H+](Cc2ccsc2)Cc2ccco2)o1)(c1cccs1)c1cccs1 ZINC000036202723 527503231 /nfs/dbraw/zinc/50/32/31/527503231.db2.gz MEWRFTAGMWIATH-UHFFFAOYSA-N 1 2 467.637 6.544 50 0 JKAALO OC(c1ccc(C[N@H+](Cc2ccsc2)Cc2ccco2)o1)(c1cccs1)c1cccs1 ZINC000036202723 527503238 /nfs/dbraw/zinc/50/32/38/527503238.db2.gz MEWRFTAGMWIATH-UHFFFAOYSA-N 1 2 467.637 6.544 50 0 JKAALO O=C(Nc1sc2c(c1[C@H](c1ccccn1)[NH+]1CCN(c3ccccn3)CC1)CCCC2)c1ccco1 ZINC000038546638 527541247 /nfs/dbraw/zinc/54/12/47/527541247.db2.gz ATEFIAQBTOVGGH-SANMLTNESA-N 1 2 499.640 5.174 50 0 JKAALO O=C(Nc1sc2c(c1[C@H](Nc1cccc[nH+]1)c1cccc(Cl)c1)CCCC2)c1ccco1 ZINC000038547319 527542019 /nfs/dbraw/zinc/54/20/19/527542019.db2.gz UFEALXURVNXHDA-HSZRJFAPSA-N 1 2 463.990 6.722 50 0 JKAALO Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2F)c1C[N@@H+](Cc1ccco1)C[C@@H](C)O ZINC000036304074 527548992 /nfs/dbraw/zinc/54/89/92/527548992.db2.gz SGGFDEUSDKYHQP-QGZVFWFLSA-N 1 2 453.489 5.227 50 0 JKAALO Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2F)c1C[N@H+](Cc1ccco1)C[C@@H](C)O ZINC000036304074 527548996 /nfs/dbraw/zinc/54/89/96/527548996.db2.gz SGGFDEUSDKYHQP-QGZVFWFLSA-N 1 2 453.489 5.227 50 0 JKAALO O[C@@H](COc1ccccc1)C[N@@H+](Cc1ccccc1Cl)C[C@@H]1CC(c2ccccc2Cl)=NO1 ZINC000036146732 527662160 /nfs/dbraw/zinc/66/21/60/527662160.db2.gz JXWUDDHHYFUHGL-IRLDBZIGSA-N 1 2 485.411 5.429 50 0 JKAALO O[C@@H](COc1ccccc1)C[N@H+](Cc1ccccc1Cl)C[C@@H]1CC(c2ccccc2Cl)=NO1 ZINC000036146732 527662164 /nfs/dbraw/zinc/66/21/64/527662164.db2.gz JXWUDDHHYFUHGL-IRLDBZIGSA-N 1 2 485.411 5.429 50 0 JKAALO COc1cccc(-c2nc3ccc(-c4cccc(C)c4)cn3c2C[NH+]2CCN(C(=O)C(C)C)CC2)c1 ZINC000096288217 537068643 /nfs/dbraw/zinc/06/86/43/537068643.db2.gz QKYCGPSCHZAPKC-UHFFFAOYSA-N 1 2 482.628 5.286 50 0 JKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)Nc3ccccc3)c2cc1OC ZINC000002092326 554035570 /nfs/dbraw/zinc/03/55/70/554035570.db2.gz NIQFJQXCCDPEMM-UHFFFAOYSA-N 1 2 473.529 5.504 50 0 biogenic JKAALO CC(=O)C1=NN(c2ccc(Cl)cc2)[C@H](c2cccs2)N1c1ccc([NH+]2CCCC2)cc1 ZINC000002177874 554078092 /nfs/dbraw/zinc/07/80/92/554078092.db2.gz NVYLMINASHCDRC-XMMPIXPASA-N 1 2 450.995 5.930 50 0 JKAALO COc1ccccc1[C@@H]1N(c2ccc(Cl)cc2)N=C(C(C)=O)N1c1ccc([NH+]2CCCCC2)cc1 ZINC000002177915 554078107 /nfs/dbraw/zinc/07/81/07/554078107.db2.gz QOZZYENYOQJTIH-NDEPHWFRSA-N 1 2 489.019 6.267 50 0 JKAALO COc1ccc([C@H]2N(c3ccc(C)cc3)N=C(C(C)=O)N2c2ccc([NH+]3CCCC3)cc2)cc1OC ZINC000002177882 554078111 /nfs/dbraw/zinc/07/81/11/554078111.db2.gz MJDXFVIEEPHBQV-GDLZYMKVSA-N 1 2 484.600 5.540 50 0 JKAALO CC(=O)C1=NN(c2ccc(Cl)cc2)[C@@H](c2cccs2)N1c1ccc([NH+]2CCCC2)cc1 ZINC000002177873 554078166 /nfs/dbraw/zinc/07/81/66/554078166.db2.gz NVYLMINASHCDRC-DEOSSOPVSA-N 1 2 450.995 5.930 50 0 JKAALO Clc1ccc2c(c1)C1=C([C@@H](c3ccc(Br)cc3)O2)[C@@H](c2cccs2)N2NC=NC2=[NH+]1 ZINC000002245295 554111158 /nfs/dbraw/zinc/11/11/58/554111158.db2.gz NHTDUBIZKDIOPE-NHCUHLMSSA-N 1 2 497.805 5.968 50 0 JKAALO Clc1ccc2c(c1)C1=C([C@@H](c3ccccc3Cl)O2)[C@@H](c2cccs2)N2NC=NC2=[NH+]1 ZINC000002250955 554115020 /nfs/dbraw/zinc/11/50/20/554115020.db2.gz FSQMOUOZTXKFPW-NHCUHLMSSA-N 1 2 453.354 5.859 50 0 JKAALO Clc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccs2)N2NC=NC2=[NH+]3)cc1 ZINC000002252766 554116380 /nfs/dbraw/zinc/11/63/80/554116380.db2.gz ZQHMZEBDMQHDNR-SFTDATJTSA-N 1 2 453.354 5.859 50 0 JKAALO COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2F)N2NC=NC2=[NH+]3)cc1OC ZINC000002257597 554119895 /nfs/dbraw/zinc/11/98/95/554119895.db2.gz PSIBAQWJGQTALV-RPBOFIJWSA-N 1 2 490.922 5.301 50 0 JKAALO COC(=O)CN1C(c2cccc(Cl)c2)=[NH+]c2ccc(Br)cc2[C@H]1c1ccccc1 ZINC000002289344 554134358 /nfs/dbraw/zinc/13/43/58/554134358.db2.gz LPNVLIQZQKBTLM-JOCHJYFZSA-N 1 2 469.766 5.759 50 0 JKAALO Cc1ccccc1-n1c[nH+]c2cc(Nc3nnc(-c4ccc(Cl)cc4)c4ccccc34)ccc21 ZINC000002295066 554137136 /nfs/dbraw/zinc/13/71/36/554137136.db2.gz RETTVYLEFYBTQF-UHFFFAOYSA-N 1 2 461.956 7.341 50 0 JKAALO COc1ccc([C@H]2Oc3ccc(F)cc3C3=C2[C@@H](c2ccc(Cl)cc2Cl)N2NC=NC2=[NH+]3)cc1 ZINC000002306082 554141787 /nfs/dbraw/zinc/14/17/87/554141787.db2.gz YJOSFOJDEZXBSS-DNQXCXABSA-N 1 2 495.341 5.945 50 0 JKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)c3ccccc3F)c2cc1OC ZINC000002317718 554146362 /nfs/dbraw/zinc/14/63/62/554146362.db2.gz QJLWEUDNKSZJOZ-UHFFFAOYSA-N 1 2 476.504 5.251 50 0 JKAALO COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2F)N2NC=NC2=[NH+]3)c(OC)c1 ZINC000002395358 554182228 /nfs/dbraw/zinc/18/22/28/554182228.db2.gz OAHBZIVHPFEUIW-RPBOFIJWSA-N 1 2 490.922 5.301 50 0 JKAALO COc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2F)N2NC=NC2=[NH+]3)c(OC)c1 ZINC000002395357 554182258 /nfs/dbraw/zinc/18/22/58/554182258.db2.gz OAHBZIVHPFEUIW-LOSJGSFVSA-N 1 2 490.922 5.301 50 0 JKAALO Cc1ccc(-n2ncc3c2nc[nH+]c3SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 ZINC000002408575 554190335 /nfs/dbraw/zinc/19/03/35/554190335.db2.gz OBKRFAZQYNZWDG-UHFFFAOYSA-N 1 2 477.899 5.527 50 0 JKAALO COc1ccc([C@H](Nc2cccc[nH+]2)c2c(C)c(C)sc2NC(=O)c2ccccc2)cc1OC ZINC000002546467 554235043 /nfs/dbraw/zinc/23/50/43/554235043.db2.gz JAGVOGWWXCJCIQ-VWLOTQADSA-N 1 2 473.598 6.231 50 0 JKAALO COc1cc2c(cc1OC)C[N@H+](CC(=O)Nc1ccc(-c3nc4ccc(C)cc4s3)cc1)CC2 ZINC000002645114 554262774 /nfs/dbraw/zinc/26/27/74/554262774.db2.gz MOIZBDMTVRWTOM-UHFFFAOYSA-N 1 2 473.598 5.286 50 0 JKAALO COc1cc2c(cc1OC)C[N@@H+](CC(=O)Nc1ccc(-c3nc4ccc(C)cc4s3)cc1)CC2 ZINC000002645114 554262776 /nfs/dbraw/zinc/26/27/76/554262776.db2.gz MOIZBDMTVRWTOM-UHFFFAOYSA-N 1 2 473.598 5.286 50 0 JKAALO CC[C@H](c1nnc(SCC(=O)Nc2ccc(C)cc2Cl)n1Cc1ccccc1)[NH+](C)C ZINC000002650360 554266352 /nfs/dbraw/zinc/26/63/52/554266352.db2.gz FJQCNLPLJAMGKA-HXUWFJFHSA-N 1 2 458.031 5.032 50 0 JKAALO CCOc1ccc(C[N@H+](C)CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1OC ZINC000002650919 554267066 /nfs/dbraw/zinc/26/70/66/554267066.db2.gz ZPSJQNJFGUIBFC-UHFFFAOYSA-N 1 2 466.965 5.049 50 0 JKAALO CCOc1ccc(C[N@@H+](C)CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1OC ZINC000002650919 554267068 /nfs/dbraw/zinc/26/70/68/554267068.db2.gz ZPSJQNJFGUIBFC-UHFFFAOYSA-N 1 2 466.965 5.049 50 0 JKAALO CC(C)N(Cc1ccccc1)C(=O)CSc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1 ZINC000002652120 554267978 /nfs/dbraw/zinc/26/79/78/554267978.db2.gz ROWAYIKBTWUJFN-SFHVURJKSA-N 1 2 472.058 5.073 50 0 JKAALO Cc1sc(NC(=O)c2ccco2)c([C@@H](Nc2cccc[nH+]2)c2cccc(Br)c2)c1C ZINC000002709621 554297011 /nfs/dbraw/zinc/29/70/11/554297011.db2.gz YLYQPDXLTCRYGH-NRFANRHFSA-N 1 2 482.403 6.569 50 0 JKAALO CCc1ccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(C(F)(F)F)c2)cc1 ZINC000002714176 554299526 /nfs/dbraw/zinc/29/95/26/554299526.db2.gz IYJGHULJNNLUNH-UHFFFAOYSA-N 1 2 458.487 7.412 50 0 JKAALO COc1ccc(NC(=O)c2c(NC(=O)C[NH+]3CCCC3)sc3c2CC[C@@H](C(C)(C)C)C3)c(OC)c1 ZINC000002837136 554370627 /nfs/dbraw/zinc/37/06/27/554370627.db2.gz BGJJMCQIYQBKCG-QGZVFWFLSA-N 1 2 499.677 5.203 50 0 JKAALO COc1ccc(-c2nn(C[NH+]3CCC(Cc4ccccc4)CC3)c(=S)n2-c2ccccc2)cc1 ZINC000003221936 554432778 /nfs/dbraw/zinc/43/27/78/554432778.db2.gz MBXZKSOXUVVZLZ-UHFFFAOYSA-N 1 2 470.642 5.991 50 0 JKAALO CC(C)[N@@H+](Cc1ccccc1)Cn1nc(-c2ccncc2)n(-c2ccc(Cl)cc2)c1=S ZINC000003263384 554438869 /nfs/dbraw/zinc/43/88/69/554438869.db2.gz PVZGERAZIGKCLT-UHFFFAOYSA-N 1 2 450.011 5.987 50 0 JKAALO CC(C)[N@H+](Cc1ccccc1)Cn1nc(-c2ccncc2)n(-c2ccc(Cl)cc2)c1=S ZINC000003263384 554438872 /nfs/dbraw/zinc/43/88/72/554438872.db2.gz PVZGERAZIGKCLT-UHFFFAOYSA-N 1 2 450.011 5.987 50 0 JKAALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cccc5c(Cl)cccc45)cc3n2)cc1 ZINC000004122925 554475000 /nfs/dbraw/zinc/47/50/00/554475000.db2.gz VVZCGXGMWLVARO-UHFFFAOYSA-N 1 2 484.003 6.634 50 0 JKAALO CCCCCOc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000005918588 554495683 /nfs/dbraw/zinc/49/56/83/554495683.db2.gz USTDEJNOMIDZMZ-GDLZYMKVSA-N 1 2 494.639 7.150 50 0 JKAALO Cc1cc(Nc2cccc(C(F)(F)F)c2)[nH+]c2ccc(NC(=O)c3cccc(Cl)c3)cc12 ZINC000008590564 554602555 /nfs/dbraw/zinc/60/25/55/554602555.db2.gz QQCLTLOMVJWKJT-UHFFFAOYSA-N 1 2 455.867 7.211 50 0 JKAALO CCOc1ccccc1NC(=O)[C@H]([NH2+]Cc1cc(Cl)c2c(c1)OCCCO2)c1ccccc1 ZINC000008744800 554647951 /nfs/dbraw/zinc/64/79/51/554647951.db2.gz UVEICATVKYRAKZ-XMMPIXPASA-N 1 2 466.965 5.370 50 0 JKAALO C[C@@H](c1nnc(S[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000008747101 554650293 /nfs/dbraw/zinc/65/02/93/554650293.db2.gz UDFVNYLJSZVULS-SBUREZEXSA-N 1 2 493.583 5.640 50 0 JKAALO CCc1ccc(N(C(C)=O)c2nc(C[NH2+][C@@H](c3ccc4c(c3)OCCCO4)C(C)C)cs2)cc1 ZINC000008749964 554652056 /nfs/dbraw/zinc/65/20/56/554652056.db2.gz WRIJQNMGDHYCPK-AREMUKBSSA-N 1 2 479.646 6.038 50 0 JKAALO CCCC[N@H+](CCCNC(=O)c1ccc(Sc2ccc(C)cc2)c(NC(C)=O)c1)c1ccccc1 ZINC000008811485 554692540 /nfs/dbraw/zinc/69/25/40/554692540.db2.gz AZFWRVBXRGCVHO-UHFFFAOYSA-N 1 2 489.685 6.531 50 0 JKAALO CCCC[N@@H+](CCCNC(=O)c1ccc(Sc2ccc(C)cc2)c(NC(C)=O)c1)c1ccccc1 ZINC000008811485 554692544 /nfs/dbraw/zinc/69/25/44/554692544.db2.gz AZFWRVBXRGCVHO-UHFFFAOYSA-N 1 2 489.685 6.531 50 0 JKAALO O[C@@H](Cn1c(-c2ccccc2)cn2c(-c3ccccc3)c(-c3ccccc3)[nH+]c21)c1ccccc1 ZINC000008846486 554745155 /nfs/dbraw/zinc/74/51/55/554745155.db2.gz BDFAJUGKXYJRRH-NDEPHWFRSA-N 1 2 455.561 6.870 50 0 JKAALO CCCCN(CCCC)c1nc(Nc2ccc(OC(F)(F)Cl)cc2)nc(N2CCOCC2)[nH+]1 ZINC000008857511 554754076 /nfs/dbraw/zinc/75/40/76/554754076.db2.gz MVRUEPACENHJOU-UHFFFAOYSA-N 1 2 484.979 5.026 50 0 JKAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1 ZINC000008902911 554796805 /nfs/dbraw/zinc/79/68/05/554796805.db2.gz PPFGHFAAQXHSHU-UHFFFAOYSA-N 1 2 464.765 5.507 50 0 JKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)Nc3ccc(C)cc3)c2cc1OC ZINC000008964867 554839053 /nfs/dbraw/zinc/83/90/53/554839053.db2.gz JDCBCKUWVCJNMH-UHFFFAOYSA-N 1 2 487.556 5.812 50 0 biogenic JKAALO CCCCSc1nc2ccc(Nc3nc(N4CCCC4)[nH+]c(N4CCCC4)n3)cc2s1 ZINC000008969353 554843277 /nfs/dbraw/zinc/84/32/77/554843277.db2.gz MOYVOLHXEISEPY-UHFFFAOYSA-N 1 2 455.657 5.318 50 0 JKAALO COc1ccc2c(Cl)c(C(=O)Nc3nc(C[N@@H+]4CCC[C@@H](C)C4)cs3)sc2c1Cl ZINC000008986533 554849190 /nfs/dbraw/zinc/84/91/90/554849190.db2.gz GLVGTSPNHNIYIQ-LLVKDONJSA-N 1 2 470.447 6.157 50 0 JKAALO COc1ccc2c(Cl)c(C(=O)Nc3nc(C[N@H+]4CCC[C@@H](C)C4)cs3)sc2c1Cl ZINC000008986533 554849194 /nfs/dbraw/zinc/84/91/94/554849194.db2.gz GLVGTSPNHNIYIQ-LLVKDONJSA-N 1 2 470.447 6.157 50 0 JKAALO C[C@H]1c2cc3c(cc2CC[N@H+]1CC(=O)N1c2ccccc2Sc2ccccc21)OCCCO3 ZINC000008995462 554856028 /nfs/dbraw/zinc/85/60/28/554856028.db2.gz HCTXRUFPAOJTNA-SFHVURJKSA-N 1 2 458.583 5.597 50 0 JKAALO C[C@H]1c2cc3c(cc2CC[N@@H+]1CC(=O)N1c2ccccc2Sc2ccccc21)OCCCO3 ZINC000008995462 554856029 /nfs/dbraw/zinc/85/60/29/554856029.db2.gz HCTXRUFPAOJTNA-SFHVURJKSA-N 1 2 458.583 5.597 50 0 JKAALO Cc1ccc(-n2ncc3c2nc[nH+]c3SCC(=O)Nc2ccccc2-c2ccccc2)cc1 ZINC000009012156 554864475 /nfs/dbraw/zinc/86/44/75/554864475.db2.gz JQGNHQKVOQEROC-UHFFFAOYSA-N 1 2 451.555 5.522 50 0 JKAALO Cc1cc(C)n(CCc2[nH+]c3cc(NC(=O)COc4cc(C)ccc4C(C)C)ccc3n2C)n1 ZINC000009059506 554878442 /nfs/dbraw/zinc/87/84/42/554878442.db2.gz CPFTZMAJHRPGLL-UHFFFAOYSA-N 1 2 459.594 5.079 50 0 JKAALO Cc1cc(C)c(NC(=O)CSc2nnc([C@@H](C)[NH+](C)C)n2-c2ccc(Cl)cc2)c(Cl)c1 ZINC000009101424 554896507 /nfs/dbraw/zinc/89/65/07/554896507.db2.gz HCUDNQXAQKZPHM-OAHLLOKOSA-N 1 2 478.449 5.544 50 0 JKAALO CC[C@H](C)c1ccc(NC(=O)CSc2nnc([C@H](C)[NH+](C)C)n2-c2ccc(Cl)cc2)cc1 ZINC000009103253 554897029 /nfs/dbraw/zinc/89/70/29/554897029.db2.gz PCSWBJOZOYJNAS-IRXDYDNUSA-N 1 2 472.058 5.788 50 0 JKAALO CC[C@@H](C)c1ccc(NC(=O)CSc2nnc([C@@H](C)[NH+](C)C)n2-c2ccc(Cl)cc2)cc1 ZINC000009103242 554897052 /nfs/dbraw/zinc/89/70/52/554897052.db2.gz PCSWBJOZOYJNAS-IAGOWNOFSA-N 1 2 472.058 5.788 50 0 JKAALO c1cn(-c2ccc(CNc3nc(CSc4ccccc4)nc4sc5c(c43)CCC5)cn2)c[nH+]1 ZINC000009112222 554899692 /nfs/dbraw/zinc/89/96/92/554899692.db2.gz WLMOUWVJYJZZDH-UHFFFAOYSA-N 1 2 470.627 5.665 50 0 JKAALO Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N[C@H](c2[nH+]ccn2C)c2ccc(F)cc2)cc1 ZINC000009115011 554901875 /nfs/dbraw/zinc/90/18/75/554901875.db2.gz ZOIHLJZEVLRTTE-SANMLTNESA-N 1 2 465.532 5.240 50 0 JKAALO Cc1cc(Nc2cccc(Cl)c2)[nH+]c2ccc(NC(=O)c3ccc(Br)o3)cc12 ZINC000009153325 554942675 /nfs/dbraw/zinc/94/26/75/554942675.db2.gz AUCYTXZXMLQJCL-UHFFFAOYSA-N 1 2 456.727 6.548 50 0 JKAALO C[C@H](c1nnc(SCC(=O)N2CCC[C@@H]3CCCC[C@@H]32)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000009155342 554945582 /nfs/dbraw/zinc/94/55/82/554945582.db2.gz SWDRYKIBCUYQLM-QTEQDKRBSA-N 1 2 485.673 5.227 50 0 JKAALO COc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CC[N@@H+]2CC(=O)Nc2ccc(Cl)cc2Cl)cc1 ZINC000009158790 554948574 /nfs/dbraw/zinc/94/85/74/554948574.db2.gz VVNRXHLRZKJTDX-FOVJLYNBSA-N 1 2 463.405 5.309 50 0 biogenic,in-vitro JKAALO COc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CC[N@H+]2CC(=O)Nc2ccc(Cl)cc2Cl)cc1 ZINC000009158790 554948576 /nfs/dbraw/zinc/94/85/76/554948576.db2.gz VVNRXHLRZKJTDX-FOVJLYNBSA-N 1 2 463.405 5.309 50 0 biogenic,in-vitro JKAALO CC[C@@H](c1nnc(SCC(=O)N2CC[C@@H](C)Sc3ccccc32)n1Cc1ccccc1)[NH+](C)C ZINC000009173568 554954765 /nfs/dbraw/zinc/95/47/65/554954765.db2.gz AWWSWVYVGAVFBK-CTNGQTDRSA-N 1 2 495.718 5.349 50 0 JKAALO CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc([C@H](C)[NH+]3CCCCC3)n2-c2ccc(F)cc2)c1C ZINC000009208564 554977064 /nfs/dbraw/zinc/97/70/64/554977064.db2.gz OYZDXTUEDCETMQ-HKUYNNGSSA-N 1 2 497.640 5.464 50 0 JKAALO CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc([C@@H](C)[NH+]3CCCCC3)n2-c2ccc(F)cc2)c1C ZINC000009208552 554977088 /nfs/dbraw/zinc/97/70/88/554977088.db2.gz OYZDXTUEDCETMQ-IEBWSBKVSA-N 1 2 497.640 5.464 50 0 JKAALO CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc([C@H](C)[NH+]3CCCCC3)n2-c2ccc(F)cc2)c1C ZINC000009208561 554977103 /nfs/dbraw/zinc/97/71/03/554977103.db2.gz OYZDXTUEDCETMQ-PKOBYXMFSA-N 1 2 497.640 5.464 50 0 JKAALO CC[C@@H](C)c1ccccc1NC(=O)CSc1nnc([C@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1 ZINC000009217359 554985961 /nfs/dbraw/zinc/98/59/61/554985961.db2.gz GEUFGJFVDDSDPU-UXHICEINSA-N 1 2 495.668 6.198 50 0 JKAALO CC[N@H+](CCCNC(=O)c1cc(C)nc2c1c(C)nn2-c1cccc(F)c1)c1cccc(C)c1 ZINC000009228521 555002811 /nfs/dbraw/zinc/00/28/11/555002811.db2.gz ITAVFLPINHBITM-UHFFFAOYSA-N 1 2 459.569 5.131 50 0 JKAALO CC[N@@H+](CCCNC(=O)c1cc(C)nc2c1c(C)nn2-c1cccc(F)c1)c1cccc(C)c1 ZINC000009228521 555002814 /nfs/dbraw/zinc/00/28/14/555002814.db2.gz ITAVFLPINHBITM-UHFFFAOYSA-N 1 2 459.569 5.131 50 0 JKAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000009233422 555006483 /nfs/dbraw/zinc/00/64/83/555006483.db2.gz RAIJIXXIAVUDGH-UHFFFAOYSA-N 1 2 497.424 5.584 50 0 JKAALO C[C@H](c1nnc(S[C@@H](C)C(=O)c2c[nH]c3ccccc23)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000009245758 555022137 /nfs/dbraw/zinc/02/21/37/555022137.db2.gz BFSCGXZUYUSWCS-MSOLQXFVSA-N 1 2 477.609 5.798 50 0 JKAALO COc1ccc(OC)c([C@H]2[C@@H]3CCCC[C@]3(O)CC[N@@H+]2CC(=O)Nc2ccc(Cl)cc2Cl)c1 ZINC000009266248 555042640 /nfs/dbraw/zinc/04/26/40/555042640.db2.gz SSEZSPJVVSTERA-LQGLAIQGSA-N 1 2 493.431 5.317 50 0 JKAALO COc1ccc(OC)c([C@H]2[C@@H]3CCCC[C@]3(O)CC[N@H+]2CC(=O)Nc2ccc(Cl)cc2Cl)c1 ZINC000009266248 555042643 /nfs/dbraw/zinc/04/26/43/555042643.db2.gz SSEZSPJVVSTERA-LQGLAIQGSA-N 1 2 493.431 5.317 50 0 JKAALO C[C@@H](c1nnc(SCc2nnc(-c3ccc(Cl)cc3)o2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000009285726 555059845 /nfs/dbraw/zinc/05/98/45/555059845.db2.gz HGNDREUPOGGBSF-INIZCTEOSA-N 1 2 499.015 5.949 50 0 JKAALO CC1=C(C(=O)N2CCN(c3ccccc3)CC2)[C@@H](c2ccc(Cl)cc2)n2c3ccccc3[nH+]c2N1 ZINC000009288212 555061892 /nfs/dbraw/zinc/06/18/92/555061892.db2.gz HOVGJQVUPTWNBA-AREMUKBSSA-N 1 2 484.003 5.327 50 0 JKAALO COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)Nc3[nH+]c4ccccc4n32)c1 ZINC000009288242 555061970 /nfs/dbraw/zinc/06/19/70/555061970.db2.gz YYRUXSGJPUFCFW-VWLOTQADSA-N 1 2 454.530 5.290 50 0 JKAALO Clc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=[NH+]3)c(Cl)c1 ZINC000009293458 555068929 /nfs/dbraw/zinc/06/89/29/555068929.db2.gz QSFQZOGHCVJBDV-FGZHOGPDSA-N 1 2 482.758 5.846 50 0 JKAALO CC(C)c1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccnc2)N2NC=NC2=[NH+]3)cc1 ZINC000009293690 555069644 /nfs/dbraw/zinc/06/96/44/555069644.db2.gz RBFYMBCXCUSEOI-LOSJGSFVSA-N 1 2 455.949 5.663 50 0 JKAALO CC1(C)Cc2c(c(=S)nc(-c3ccccc3)n2CCCCCc2[nH]c3ccccc3[nH+]2)CO1 ZINC000009308521 555082519 /nfs/dbraw/zinc/08/25/19/555082519.db2.gz OIYYADZOIJZFCS-UHFFFAOYSA-N 1 2 458.631 6.420 50 0 JKAALO CC[C@@H](c1nnc(S[C@@H](C)C(=O)c2c(C)[nH]c3ccccc32)n1-c1ccc(OC)cc1)[NH+](C)C ZINC000009338514 555106854 /nfs/dbraw/zinc/10/68/54/555106854.db2.gz IVPRRDYSEMNELQ-JTSKRJEESA-N 1 2 477.634 5.442 50 0 JKAALO C[C@H](c1nnc(SCc2nnc(-c3ccco3)o2)n1-c1ccc(Cl)cc1)[NH+]1CCCCC1 ZINC000009349385 555116243 /nfs/dbraw/zinc/11/62/43/555116243.db2.gz FNYYENAPSWMDFJ-OAHLLOKOSA-N 1 2 470.986 5.403 50 0 JKAALO C[C@@H](c1nnc(SCC(=O)Nc2ccccc2-c2ccccc2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000009349379 555116252 /nfs/dbraw/zinc/11/62/52/555116252.db2.gz FGQWLDWDUYUXGS-SFHVURJKSA-N 1 2 492.048 5.941 50 0 JKAALO C[C@H](c1nnc(SCC(=O)Nc2ccccc2-c2ccccc2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000009349380 555116276 /nfs/dbraw/zinc/11/62/76/555116276.db2.gz FGQWLDWDUYUXGS-GOSISDBHSA-N 1 2 492.048 5.941 50 0 JKAALO CC[C@@H](c1nnc(SCC(=O)NCc2ccc(Cl)cc2Cl)n1Cc1ccccc1)[NH+](C)C ZINC000009375493 555136213 /nfs/dbraw/zinc/13/62/13/555136213.db2.gz AMJSHGLYDCDFOV-FQEVSTJZSA-N 1 2 492.476 5.054 50 0 JKAALO CCOc1ccccc1NC(=O)CSc1nnc([C@@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1 ZINC000009396431 555158744 /nfs/dbraw/zinc/15/87/44/555158744.db2.gz HBPWDCVKPCHIGH-GOSISDBHSA-N 1 2 483.613 5.083 50 0 JKAALO CCc1cccc(CC)c1NC(=O)CSc1nnc([C@@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1 ZINC000009396437 555158821 /nfs/dbraw/zinc/15/88/21/555158821.db2.gz AKGOPQKVVXIKGC-LJQANCHMSA-N 1 2 495.668 5.809 50 0 JKAALO CCOc1cc([C@@H]2[C@H]3CCCC[C@]3(O)CC[N@@H+]2CC(=O)Nc2ccc(Cl)cc2Cl)ccc1O ZINC000009409933 555175364 /nfs/dbraw/zinc/17/53/64/555175364.db2.gz ZKTHAUVEDZILFI-XYHYBEPMSA-N 1 2 493.431 5.405 50 0 biogenic,in-vitro JKAALO CCOc1cc([C@@H]2[C@H]3CCCC[C@]3(O)CC[N@H+]2CC(=O)Nc2ccc(Cl)cc2Cl)ccc1O ZINC000009409933 555175366 /nfs/dbraw/zinc/17/53/66/555175366.db2.gz ZKTHAUVEDZILFI-XYHYBEPMSA-N 1 2 493.431 5.405 50 0 biogenic,in-vitro JKAALO Cc1cc(N2CCN(C(=O)c3ccccc3-c3ncc(-c4ccccc4)o3)CC2)nc(C(C)C)[nH+]1 ZINC000009450052 555222715 /nfs/dbraw/zinc/22/27/15/555222715.db2.gz PWRDSSBYZHAWPU-UHFFFAOYSA-N 1 2 467.573 5.193 50 0 JKAALO Clc1ccc2c(c1)C1=C([C@@H](c3cccc(Br)c3)O2)[C@H](c2cccs2)N2NC=NC2=[NH+]1 ZINC000009461766 555229975 /nfs/dbraw/zinc/22/99/75/555229975.db2.gz MLOYHQQXEJGQJY-LEWJYISDSA-N 1 2 497.805 5.968 50 0 JKAALO CC(C)n1c2ccccc2[nH+]c1NCc1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1 ZINC000009462418 555231290 /nfs/dbraw/zinc/23/12/90/555231290.db2.gz AXBIURYCBWCYFE-WJOKGBTCSA-N 1 2 485.635 7.585 50 0 JKAALO Cc1cc(-c2nnc(CSc3nnc([C@@H](C)[NH+]4CCCCC4)n3-c3ccc(F)cc3)o2)c(C)o1 ZINC000009465043 555238371 /nfs/dbraw/zinc/23/83/71/555238371.db2.gz WUVWUGLLUUHASY-MRXNPFEDSA-N 1 2 482.585 5.505 50 0 JKAALO Cc1cc(-c2nnc(CSc3nnc([C@H](C)[NH+]4CCCCC4)n3-c3ccc(F)cc3)o2)c(C)o1 ZINC000009465044 555238383 /nfs/dbraw/zinc/23/83/83/555238383.db2.gz WUVWUGLLUUHASY-INIZCTEOSA-N 1 2 482.585 5.505 50 0 JKAALO Cn1cc[nH+]c1[C@@H](NC(=O)COc1cc(Cl)c(Cl)cc1Cl)c1ccc(Cl)cc1 ZINC000009468645 555249008 /nfs/dbraw/zinc/24/90/08/555249008.db2.gz CPOFNCWKBXPJAT-SFHVURJKSA-N 1 2 459.160 5.318 50 0 JKAALO C[C@H](c1nnc(SCC(=O)NCCC2=CCCCC2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000009468797 555249514 /nfs/dbraw/zinc/24/95/14/555249514.db2.gz WMDBOADRLCECAY-LJQANCHMSA-N 1 2 471.646 5.052 50 0 JKAALO Cc1[nH+]c2ccccc2n1CCc1nc2c3ccccc3nc(SCc3ccc(Cl)cc3)n2n1 ZINC000009472090 555254989 /nfs/dbraw/zinc/25/49/89/555254989.db2.gz ZGBSDKCMVZVXOY-UHFFFAOYSA-N 1 2 485.016 6.124 50 0 JKAALO COc1cc(Cl)c(C)cc1NC(=O)CSc1[nH+]cnc2c1cnn2-c1ccc(Cl)cc1 ZINC000009479907 555260412 /nfs/dbraw/zinc/26/04/12/555260412.db2.gz XDFWMMYYWDPPJJ-UHFFFAOYSA-N 1 2 474.373 5.170 50 0 JKAALO CC[C@@H](c1nnc(SCC(=O)Nc2ccc(Br)cc2F)n1C1CCCCC1)[NH+](C)C ZINC000009491116 555268056 /nfs/dbraw/zinc/26/80/56/555268056.db2.gz RQQLMIYHNDHXEI-SFHVURJKSA-N 1 2 498.466 5.428 50 0 JKAALO O=C(CSc1[nH+]cnc2c1cnn2Cc1ccccc1)Nc1ccc(OCc2ccccc2)cc1 ZINC000009497622 555282039 /nfs/dbraw/zinc/28/20/39/555282039.db2.gz QFTYQMWGMWNEKU-UHFFFAOYSA-N 1 2 481.581 5.184 50 0 JKAALO CC[C@@H](c1nnc(SCc2nc(-c3ccccc3Cl)no2)n1Cc1ccccc1)[NH+](C)C ZINC000009500678 555285285 /nfs/dbraw/zinc/28/52/85/555285285.db2.gz MZCYKQCQVYLOBH-IBGZPJMESA-N 1 2 469.014 5.335 50 0 JKAALO Cc1sc2nc(C[NH+]3CCC(C)CC3)nc(Sc3nnc(C(C)C)n3C3CC3)c2c1C ZINC000009516453 555308336 /nfs/dbraw/zinc/30/83/36/555308336.db2.gz PAOGPLOODAEAEL-UHFFFAOYSA-N 1 2 456.685 5.741 50 0 JKAALO Cc1ccc2nc(NC(=O)CSc3[nH+]cnc4c3cnn4-c3ccc(C)cc3C)sc2c1 ZINC000009517764 555310960 /nfs/dbraw/zinc/31/09/60/555310960.db2.gz TZLAKFAVZVWVSN-UHFFFAOYSA-N 1 2 460.588 5.081 50 0 JKAALO COc1ccc(-n2c(SCc3nc4ccccc4s3)nnc2[C@@H](C)[NH+]2CCCCC2)cc1 ZINC000009547338 555344159 /nfs/dbraw/zinc/34/41/59/555344159.db2.gz GYDPEFXJWMQAEF-QGZVFWFLSA-N 1 2 465.648 5.725 50 0 JKAALO C[C@@H](c1nnc(SCC(=O)NC(c2ccccc2)c2ccccc2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000009548843 555345691 /nfs/dbraw/zinc/34/56/91/555345691.db2.gz DNHBGWUTYRZGRX-IBGZPJMESA-N 1 2 489.620 5.027 50 0 JKAALO COc1ccc(/C=C2\N=C(SCc3cn4cccc(C)c4[nH+]3)N(c3cccc(OC)c3)C2=O)cc1 ZINC000009639923 555349300 /nfs/dbraw/zinc/34/93/00/555349300.db2.gz DBRFSVWTXUEYSA-OYKKKHCWSA-N 1 2 484.581 5.337 50 0 JKAALO CC[N@H+](CCCNC(=O)c1ccc(N2CCSc3ccccc32)s1)c1cccc(C)c1 ZINC000009645370 555357996 /nfs/dbraw/zinc/35/79/96/555357996.db2.gz JUNVBTIUGZYXOX-UHFFFAOYSA-N 1 2 451.661 5.947 50 0 JKAALO CC[N@@H+](CCCNC(=O)c1ccc(N2CCSc3ccccc32)s1)c1cccc(C)c1 ZINC000009645370 555357999 /nfs/dbraw/zinc/35/79/99/555357999.db2.gz JUNVBTIUGZYXOX-UHFFFAOYSA-N 1 2 451.661 5.947 50 0 JKAALO CCN(CC)c1cc(C)[nH+]c(Nc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc2)n1 ZINC000009572520 555369374 /nfs/dbraw/zinc/36/93/74/555369374.db2.gz KUFMPBIIVQDLQT-UHFFFAOYSA-N 1 2 453.612 5.101 50 0 JKAALO C[C@@H](c1nnc(SCc2ncc(-c3ccc(Cl)cc3)o2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000009669558 555384018 /nfs/dbraw/zinc/38/40/18/555384018.db2.gz DZPKOJFEIPWOJX-AWEZNQCLSA-N 1 2 474.417 6.144 50 0 JKAALO COc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(F)c3)nnc2[C@H](C)[NH+]2CCCCC2)cc1 ZINC000009669734 555384819 /nfs/dbraw/zinc/38/48/19/555384819.db2.gz CUXHSQLACHIBNN-SFHVURJKSA-N 1 2 483.613 5.001 50 0 JKAALO COc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(F)c3)nnc2[C@@H](C)[NH+]2CCCCC2)cc1 ZINC000009669733 555384859 /nfs/dbraw/zinc/38/48/59/555384859.db2.gz CUXHSQLACHIBNN-GOSISDBHSA-N 1 2 483.613 5.001 50 0 JKAALO CCn1c(CSc2nc3ccccc3s2)nnc1SCc1cn2cc(Cl)ccc2[nH+]1 ZINC000009672289 555393815 /nfs/dbraw/zinc/39/38/15/555393815.db2.gz YSZHGOJURMQWPU-UHFFFAOYSA-N 1 2 473.052 5.793 50 0 JKAALO Cc1[nH+]c2ccccc2n1CCc1nc2c3ccccc3nc(NCCC3=CCCCC3)n2n1 ZINC000009673564 555397597 /nfs/dbraw/zinc/39/75/97/555397597.db2.gz HLHDALHVEXWCGV-UHFFFAOYSA-N 1 2 451.578 5.481 50 0 JKAALO CC[N@H+](CCCNC(=O)c1cn(C2CCCC2)c(=O)c2c1c1ccccc1n2C)c1ccccc1 ZINC000009674019 555398711 /nfs/dbraw/zinc/39/87/11/555398711.db2.gz RDYZALKJAFNWMN-UHFFFAOYSA-N 1 2 470.617 5.255 50 0 JKAALO CC[N@@H+](CCCNC(=O)c1cn(C2CCCC2)c(=O)c2c1c1ccccc1n2C)c1ccccc1 ZINC000009674019 555398717 /nfs/dbraw/zinc/39/87/17/555398717.db2.gz RDYZALKJAFNWMN-UHFFFAOYSA-N 1 2 470.617 5.255 50 0 JKAALO CCCC[N@H+](CCCNC(=O)c1cc(Nc2cc(C)cc(C)c2)nc2ccccc21)c1ccccc1 ZINC000009680828 555408834 /nfs/dbraw/zinc/40/88/34/555408834.db2.gz KMADNDCCPSRDKF-UHFFFAOYSA-N 1 2 480.656 7.022 50 0 JKAALO CCCC[N@@H+](CCCNC(=O)c1cc(Nc2cc(C)cc(C)c2)nc2ccccc21)c1ccccc1 ZINC000009680828 555408837 /nfs/dbraw/zinc/40/88/37/555408837.db2.gz KMADNDCCPSRDKF-UHFFFAOYSA-N 1 2 480.656 7.022 50 0 JKAALO Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)CCC(=O)N3CCC(Cc4ccccc4)CC3)cc12 ZINC000009597987 555415474 /nfs/dbraw/zinc/41/54/74/555415474.db2.gz BUNLUBINCFPNFA-UHFFFAOYSA-N 1 2 498.671 5.734 50 0 JKAALO CCOc1ccccc1NC(=O)CCC(=O)Nc1ccc2[nH+]c(N3C[C@H](C)C[C@@H](C)C3)cc(C)c2c1 ZINC000009598466 555416393 /nfs/dbraw/zinc/41/63/93/555416393.db2.gz YJKAFXUIKPMQKM-WOJBJXKFSA-N 1 2 488.632 5.782 50 0 JKAALO C[C@H](c1nnc(SCC(=O)NC23CC4CC(CC(C4)C2)C3)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000009613120 555447916 /nfs/dbraw/zinc/44/79/16/555447916.db2.gz IHJFQHZZMAZWTK-FVFHPELPSA-N 1 2 497.684 5.130 50 0 JKAALO C[C@H](Sc1nnc([C@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1)c1nnc(-c2cccs2)o1 ZINC000009729197 555463922 /nfs/dbraw/zinc/46/39/22/555463922.db2.gz YYHHPFBWSDYEKG-HOTGVXAUSA-N 1 2 484.626 5.918 50 0 JKAALO C[C@H](c1nnc(SCC(=O)N[C@@H]2CCCc3ccccc32)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000009729417 555464124 /nfs/dbraw/zinc/46/41/24/555464124.db2.gz NWLWQQCGWZXLEL-NTKDMRAZSA-N 1 2 493.652 5.239 50 0 JKAALO C[C@@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)Nc1nc(-c2ccccc2)cs1 ZINC000009730863 555467034 /nfs/dbraw/zinc/46/70/34/555467034.db2.gz YLJFGGODPXERHC-JKSUJKDBSA-N 1 2 496.637 5.272 50 0 JKAALO COc1ccccc1-n1cc(-c2ccccc2)c2c1nc[nH+]c2SCc1cc(C)ccc1C ZINC000009779643 555498959 /nfs/dbraw/zinc/49/89/59/555498959.db2.gz BLORKTSYBUTKBT-UHFFFAOYSA-N 1 2 451.595 7.005 50 0 JKAALO CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc([C@H](C)[NH+]3CCCCC3)n2-c2ccc(F)cc2)c1C ZINC000009789019 555506496 /nfs/dbraw/zinc/50/64/96/555506496.db2.gz IPSIPAQQNXNZJB-KRWDZBQOSA-N 1 2 483.613 5.076 50 0 JKAALO C[C@@H](Sc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)Nc1ccccc1-c1ccccc1 ZINC000009790709 555509721 /nfs/dbraw/zinc/50/97/21/555509721.db2.gz OJWVIMSNCTUTNS-RTBURBONSA-N 1 2 489.620 5.815 50 0 JKAALO COc1ccc([C@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)[NH+]2C[C@H](C)O[C@@H](C)C2)cc1 ZINC000019880221 555525163 /nfs/dbraw/zinc/52/51/63/555525163.db2.gz GGOZONKTNSXQDC-DPOKWSEZSA-N 1 2 464.631 5.824 50 0 JKAALO Cc1ccc(N2CC[NH+](C[C@H](O)COc3ccc(C(=O)c4ccc(Cl)cc4)cc3)CC2)cc1Cl ZINC000019879593 555525172 /nfs/dbraw/zinc/52/51/72/555525172.db2.gz ZCXOWBCLEBDKDJ-DEOSSOPVSA-N 1 2 499.438 5.095 50 0 JKAALO CCOc1ccc([C@@H](c2c(C)c(C)sc2NC(=O)c2ccc(OC)cc2)[NH+]2CCOCC2)cc1 ZINC000019880857 555526230 /nfs/dbraw/zinc/52/62/30/555526230.db2.gz HEOCUVBRLWLYCR-VWLOTQADSA-N 1 2 480.630 5.446 50 0 JKAALO CCc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)N4CC[NH+](Cc5ccccc5)CC4)c3N2)cc1 ZINC000019894440 555532513 /nfs/dbraw/zinc/53/25/13/555532513.db2.gz JCKDKTYLRSZZBV-RPWUZVMVSA-N 1 2 497.565 5.064 50 0 JKAALO Cc1cccc(C(=O)Nc2sc3c(c2C(=O)N2CC[NH+](Cc4ccccc4)CC2)CC[C@H](C)C3)c1 ZINC000019907265 555536174 /nfs/dbraw/zinc/53/61/74/555536174.db2.gz NLRMHHJBOXRUQH-NRFANRHFSA-N 1 2 487.669 5.392 50 0 JKAALO Cc1ccsc1CN(C)C(=O)CSc1nnc([C@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1 ZINC000009834273 555537599 /nfs/dbraw/zinc/53/75/99/555537599.db2.gz OLTYNGWOULHAHV-SFHVURJKSA-N 1 2 487.670 5.074 50 0 JKAALO Cc1ccc(S(=O)(=O)c2cnc3ccccc3c2N2CC[NH+](Cc3ccccc3)CC2)cc1C ZINC000009834769 555538978 /nfs/dbraw/zinc/53/89/78/555538978.db2.gz IWTJLGCSSGGKPX-UHFFFAOYSA-N 1 2 471.626 5.007 50 0 JKAALO Cc1nc(N2CC[NH+](Cc3ccccc3)CC2)nc2c1C(=O)C[C@H](c1ccc(C(C)C)cc1)C2 ZINC000019921533 555539944 /nfs/dbraw/zinc/53/99/44/555539944.db2.gz HNEASRCXELXWAY-RUZDIDTESA-N 1 2 454.618 5.143 50 0 JKAALO O=C(c1cc(-c2ccco2)nc2onc(-c3ccccc3)c21)N1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000013641529 555547568 /nfs/dbraw/zinc/54/75/68/555547568.db2.gz GYFLHWPVNVQVET-UHFFFAOYSA-N 1 2 498.970 5.761 50 0 JKAALO C[C@@H](c1nnc(SCC(=O)N(c2ccccc2)C2CCCCC2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000009847274 555548270 /nfs/dbraw/zinc/54/82/70/555548270.db2.gz TXKFNEAXPSAEFA-IBGZPJMESA-N 1 2 481.641 5.487 50 0 JKAALO CCOC(=O)c1c(NC(=O)c2ccc(Cl)s2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000019942056 555561094 /nfs/dbraw/zinc/56/10/94/555561094.db2.gz YZAKZSUMGNKHTJ-UHFFFAOYSA-N 1 2 461.008 5.450 50 0 JKAALO CCOC(=O)c1c(NC(=O)c2ccc(Cl)s2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000019942056 555561098 /nfs/dbraw/zinc/56/10/98/555561098.db2.gz YZAKZSUMGNKHTJ-UHFFFAOYSA-N 1 2 461.008 5.450 50 0 JKAALO COc1cccc(-c2nc(CSc3nnc(C[NH+]4CCCC4)n3-c3ccccc3)cs2)c1OC ZINC000009876196 555562075 /nfs/dbraw/zinc/56/20/75/555562075.db2.gz NUNLMUJOFMNHCH-UHFFFAOYSA-N 1 2 493.658 5.296 50 0 JKAALO Cc1ccc(CN(C)C(=O)CSc2nnc([C@H](C)[NH+]3CCCCC3)n2-c2ccc(F)cc2)cc1 ZINC000009952441 555564870 /nfs/dbraw/zinc/56/48/70/555564870.db2.gz YDNKJJAEAVZILP-FQEVSTJZSA-N 1 2 481.641 5.012 50 0 JKAALO C[C@H](c1nnc(S[C@@H](C)C(=O)NCCC2=CCCCC2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000009953082 555564885 /nfs/dbraw/zinc/56/48/85/555564885.db2.gz BOYYRNIKZMTZOX-UXHICEINSA-N 1 2 485.673 5.441 50 0 JKAALO COc1cc2[nH+]ccc(Oc3ccc(NC(=S)NC(=O)c4ccccc4C)cc3)c2cc1OC ZINC000013684375 555578258 /nfs/dbraw/zinc/57/82/58/555578258.db2.gz ZXGIBSBJQLLUEE-UHFFFAOYSA-N 1 2 473.554 5.480 50 0 in-vitro JKAALO C[C@H](C(=O)Nc1cc(Cl)c(Cl)cc1Cl)[NH+]1CCC(c2nc3ccccc3o2)CC1 ZINC000009984659 555583877 /nfs/dbraw/zinc/58/38/77/555583877.db2.gz APHCZWHNLKMUPT-GFCCVEGCSA-N 1 2 452.769 5.995 50 0 JKAALO Clc1ccc(Cn2c3ccccc3[nH+]c2NCc2ccc(OCc3ccccc3)cc2)cc1 ZINC000010058910 555608342 /nfs/dbraw/zinc/60/83/42/555608342.db2.gz YRGNSRICCMJIJK-UHFFFAOYSA-N 1 2 453.973 6.929 50 0 JKAALO COc1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CC[N@@H+]2CC(=O)Nc2ccc(Cl)cc2Cl)cc1 ZINC000013776673 555616800 /nfs/dbraw/zinc/61/68/00/555616800.db2.gz VVNRXHLRZKJTDX-WUMKDDEVSA-N 1 2 463.405 5.309 50 0 biogenic,in-vitro JKAALO COc1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CC[N@H+]2CC(=O)Nc2ccc(Cl)cc2Cl)cc1 ZINC000013776673 555616803 /nfs/dbraw/zinc/61/68/03/555616803.db2.gz VVNRXHLRZKJTDX-WUMKDDEVSA-N 1 2 463.405 5.309 50 0 biogenic,in-vitro JKAALO CSc1nc2sc3c(c2c2nnc(SCc4ccc(Cl)c(Cl)c4)n21)CC[N@@H+](C)C3 ZINC000020057749 555620668 /nfs/dbraw/zinc/62/06/68/555620668.db2.gz DNEAJAIGMPKDRI-UHFFFAOYSA-N 1 2 482.487 5.648 50 0 JKAALO CSc1nc2sc3c(c2c2nnc(SCc4ccc(Cl)c(Cl)c4)n21)CC[N@H+](C)C3 ZINC000020057749 555620669 /nfs/dbraw/zinc/62/06/69/555620669.db2.gz DNEAJAIGMPKDRI-UHFFFAOYSA-N 1 2 482.487 5.648 50 0 JKAALO Cc1cc(Nc2cccc(Cl)c2)[nH+]c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc12 ZINC000020105394 555638739 /nfs/dbraw/zinc/63/87/39/555638739.db2.gz ATLPPESHLIBBPJ-UHFFFAOYSA-N 1 2 486.786 7.265 50 0 JKAALO Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)CCC(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)cc12 ZINC000020137925 555661307 /nfs/dbraw/zinc/66/13/07/555661307.db2.gz OMNAHEDYYMJSNN-JXHRLWIKSA-N 1 2 450.627 5.193 50 0 JKAALO Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)CCC(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)cc12 ZINC000020137919 555661331 /nfs/dbraw/zinc/66/13/31/555661331.db2.gz OMNAHEDYYMJSNN-KKLQWCBXSA-N 1 2 450.627 5.193 50 0 JKAALO Cc1cc(N2CCN(C(=O)CSc3cccc4cccc(Cl)c43)CC2)nc(C(C)C)[nH+]1 ZINC000013985418 555666804 /nfs/dbraw/zinc/66/68/04/555666804.db2.gz LYNUSIZRWOVATN-UHFFFAOYSA-N 1 2 455.027 5.156 50 0 JKAALO Cc1ccc(C)c(N2CC[NH+]([C@@H](c3nnc(-c4ccccc4Cl)o3)c3ccc(F)cc3)CC2)c1 ZINC000020178311 555683808 /nfs/dbraw/zinc/68/38/08/555683808.db2.gz IFRSEQJNUMQSOP-RUZDIDTESA-N 1 2 476.983 6.058 50 0 JKAALO Cc1ccc(Cl)cc1N1CC[NH+]([C@@H](c2nnc(-c3ccccc3Cl)o2)c2ccccc2)CC1 ZINC000020178467 555684035 /nfs/dbraw/zinc/68/40/35/555684035.db2.gz CLRAWBDJMHNVGE-XMMPIXPASA-N 1 2 479.411 6.263 50 0 JKAALO Cc1cccc(N2CC[NH+]([C@@H](c3nnc(-c4ccccc4Cl)o3)c3ccccc3)CC2)c1C ZINC000020178521 555684064 /nfs/dbraw/zinc/68/40/64/555684064.db2.gz FSUHPPHBDIYWKA-RUZDIDTESA-N 1 2 458.993 5.918 50 0 JKAALO CCc1ccc(N(C(C)=O)c2nc(C[N@@H+]3CCC[C@H](c4nc5ccccc5s4)C3)cs2)cc1 ZINC000014095905 555688549 /nfs/dbraw/zinc/68/85/49/555688549.db2.gz OUOPZGXFKJZLPU-FQEVSTJZSA-N 1 2 476.671 6.379 50 0 JKAALO CCc1ccc(N(C(C)=O)c2nc(C[N@H+]3CCC[C@H](c4nc5ccccc5s4)C3)cs2)cc1 ZINC000014095905 555688551 /nfs/dbraw/zinc/68/85/51/555688551.db2.gz OUOPZGXFKJZLPU-FQEVSTJZSA-N 1 2 476.671 6.379 50 0 JKAALO CCc1ccc(N(C(C)=O)c2nc(C[N@@H+]3CCC[C@@H](c4nc5ccccc5s4)C3)cs2)cc1 ZINC000014095904 555688567 /nfs/dbraw/zinc/68/85/67/555688567.db2.gz OUOPZGXFKJZLPU-HXUWFJFHSA-N 1 2 476.671 6.379 50 0 JKAALO CCc1ccc(N(C(C)=O)c2nc(C[N@H+]3CCC[C@@H](c4nc5ccccc5s4)C3)cs2)cc1 ZINC000014095904 555688569 /nfs/dbraw/zinc/68/85/69/555688569.db2.gz OUOPZGXFKJZLPU-HXUWFJFHSA-N 1 2 476.671 6.379 50 0 JKAALO C=C(c1ccccc1OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)n1cc[nH+]c1 ZINC000014095883 555688614 /nfs/dbraw/zinc/68/86/14/555688614.db2.gz SMZIPVHQDXONSL-QHCPKHFHSA-N 1 2 472.932 5.405 50 0 JKAALO Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=S)NCC3(c4ccccc4)CCCC3)cc12 ZINC000020183224 555690216 /nfs/dbraw/zinc/69/02/16/555690216.db2.gz IFIKJSSSEBVDHS-UHFFFAOYSA-N 1 2 460.647 5.178 50 0 JKAALO Cc1ccc2[nH+]c(COc3ccc(C(=O)N[C@H](c4nccn4C)c4ccc(Cl)cc4)cc3)cn2c1 ZINC000010393130 555704997 /nfs/dbraw/zinc/70/49/97/555704997.db2.gz XDBRWWIGRAOQRI-VWLOTQADSA-N 1 2 485.975 5.128 50 0 JKAALO CCc1ccc2oc(=O)cc(C[NH+]3CCN(Cc4nc(-c5cccc(Cl)c5)oc4C)CC3)c2c1 ZINC000020213215 555707302 /nfs/dbraw/zinc/70/73/02/555707302.db2.gz JQMFZEPMHBLFIE-UHFFFAOYSA-N 1 2 477.992 5.290 50 0 JKAALO COc1ccc2c(c1)c(C(=O)CN1CC[NH+](C/C=C/c3ccccc3)CC1)c(C)n2Cc1ccccc1 ZINC000020229133 555719827 /nfs/dbraw/zinc/71/98/27/555719827.db2.gz HLQZSGJUBJNGAU-NTEUORMPSA-N 1 2 493.651 5.520 50 0 JKAALO O=C(CCc1c2ccccc2[nH]c1-c1ccc(F)cc1)NC[C@@H](c1cccs1)[NH+]1CCOCC1 ZINC000014168099 555720481 /nfs/dbraw/zinc/72/04/81/555720481.db2.gz IXOKCLSYSDSGQH-DEOSSOPVSA-N 1 2 477.605 5.158 50 0 JKAALO O=C(CCc1c2ccccc2[nH]c1-c1ccc(F)cc1)NC[C@H](c1cccs1)[NH+]1CCOCC1 ZINC000014168097 555720532 /nfs/dbraw/zinc/72/05/32/555720532.db2.gz IXOKCLSYSDSGQH-XMMPIXPASA-N 1 2 477.605 5.158 50 0 JKAALO CC(=O)N(c1nc(C[NH2+][C@@H](c2ccc3c(c2)OCCCO3)C(C)C)cs1)c1ccccc1 ZINC000014198191 555729900 /nfs/dbraw/zinc/72/99/00/555729900.db2.gz HMDWWMZNNSQBOW-XMMPIXPASA-N 1 2 451.592 5.476 50 0 JKAALO Cc1cc(OC[C@@H](O)C[N@H+](C)CC(=O)Nc2c(Cl)cccc2Cl)c(C(C)C)cc1Cl ZINC000014200965 555732528 /nfs/dbraw/zinc/73/25/28/555732528.db2.gz UGOANGDZVBWENS-HNNXBMFYSA-N 1 2 473.828 5.389 50 0 JKAALO Cc1cc(OC[C@@H](O)C[N@@H+](C)CC(=O)Nc2c(Cl)cccc2Cl)c(C(C)C)cc1Cl ZINC000014200965 555732531 /nfs/dbraw/zinc/73/25/31/555732531.db2.gz UGOANGDZVBWENS-HNNXBMFYSA-N 1 2 473.828 5.389 50 0 JKAALO COc1ccccc1N1CC[NH+]([C@H](c2nnc(-c3ccccc3Cl)o2)c2ccccc2)CC1 ZINC000020274914 555749661 /nfs/dbraw/zinc/74/96/61/555749661.db2.gz DICMBJJRKNWXTG-DEOSSOPVSA-N 1 2 460.965 5.310 50 0 JKAALO O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[N@@H+]1CCC[C@@H](c2nc3ccccc3s2)C1 ZINC000014248593 555751946 /nfs/dbraw/zinc/75/19/46/555751946.db2.gz OADBKJMVVFXTEG-KPURRNSFSA-N 1 2 496.636 5.123 50 0 JKAALO O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[N@H+]1CCC[C@@H](c2nc3ccccc3s2)C1 ZINC000014248593 555751949 /nfs/dbraw/zinc/75/19/49/555751949.db2.gz OADBKJMVVFXTEG-KPURRNSFSA-N 1 2 496.636 5.123 50 0 JKAALO CCN(Cc1cccc(F)c1)C(=O)CSc1nnc([C@@H](C)[NH+]2CCCCC2)n1-c1ccccc1 ZINC000011216720 555767289 /nfs/dbraw/zinc/76/72/89/555767289.db2.gz URPKLZCZIQZDMU-HXUWFJFHSA-N 1 2 481.641 5.094 50 0 JKAALO C[N@@H+]1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(SCc4ccc(Cl)cc4)n32)C1 ZINC000020310328 555768359 /nfs/dbraw/zinc/76/83/59/555768359.db2.gz MWFOQDUFIHZHGL-UHFFFAOYSA-N 1 2 494.045 5.029 50 0 JKAALO C[N@H+]1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(SCc4ccc(Cl)cc4)n32)C1 ZINC000020310328 555768361 /nfs/dbraw/zinc/76/83/61/555768361.db2.gz MWFOQDUFIHZHGL-UHFFFAOYSA-N 1 2 494.045 5.029 50 0 JKAALO C[N@@H+]1CCc2c(sc3nc(SCc4ccc(Cl)cc4)n(-c4ccc(Cl)cc4)c(=O)c23)C1 ZINC000020332634 555777196 /nfs/dbraw/zinc/77/71/96/555777196.db2.gz GZYHUXANRSJVBK-UHFFFAOYSA-N 1 2 488.465 6.034 50 0 JKAALO C[N@H+]1CCc2c(sc3nc(SCc4ccc(Cl)cc4)n(-c4ccc(Cl)cc4)c(=O)c23)C1 ZINC000020332634 555777198 /nfs/dbraw/zinc/77/71/98/555777198.db2.gz GZYHUXANRSJVBK-UHFFFAOYSA-N 1 2 488.465 6.034 50 0 JKAALO COc1ccc(CCC2CC[NH+](CC(=O)Nc3c(Cl)cccc3C(F)(F)F)CC2)cc1 ZINC000011419969 555778919 /nfs/dbraw/zinc/77/89/19/555778919.db2.gz QRIDKWLLSXRNPD-UHFFFAOYSA-N 1 2 454.920 5.651 50 0 JKAALO C[C@@H](c1nnc(SCc2nnc(-c3ccccc3Cl)o2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000011416085 555778941 /nfs/dbraw/zinc/77/89/41/555778941.db2.gz JHRPPRGUOLNCEN-INIZCTEOSA-N 1 2 499.015 5.949 50 0 JKAALO COc1ccc([C@@H]2CCC[N@@H+]2CC(=O)N2CCc3sccc3[C@@H]2c2cccs2)c(OC)c1 ZINC000011455051 555782050 /nfs/dbraw/zinc/78/20/50/555782050.db2.gz PNRVGKMHCGSUKM-NBGIEHNGSA-N 1 2 468.644 5.138 50 0 JKAALO COc1ccc([C@@H]2CCC[N@H+]2CC(=O)N2CCc3sccc3[C@@H]2c2cccs2)c(OC)c1 ZINC000011455051 555782056 /nfs/dbraw/zinc/78/20/56/555782056.db2.gz PNRVGKMHCGSUKM-NBGIEHNGSA-N 1 2 468.644 5.138 50 0 JKAALO COc1cccc(C(=O)Nc2ccc3[nH+]c(Nc4cccc(C(F)(F)F)c4)cc(C)c3c2)c1 ZINC000020532822 555803601 /nfs/dbraw/zinc/80/36/01/555803601.db2.gz FJULDEVTGABERX-UHFFFAOYSA-N 1 2 451.448 6.567 50 0 JKAALO Cc1cc(Nc2cccc(C(F)(F)F)c2)[nH+]c2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc12 ZINC000020532841 555803767 /nfs/dbraw/zinc/80/37/67/555803767.db2.gz IBDNTGGQFDNYJH-UHFFFAOYSA-N 1 2 489.419 7.577 50 0 JKAALO COc1cccc(C(=O)Nc2ccc3[nH+]c(Nc4cccc(C(F)(F)F)c4)cc(C)c3c2)c1OC ZINC000020532826 555803862 /nfs/dbraw/zinc/80/38/62/555803862.db2.gz OTCZJSIHCIRUFI-UHFFFAOYSA-N 1 2 481.474 6.575 50 0 JKAALO Cc1cc(Nc2cccc(Cl)c2)[nH+]c2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc12 ZINC000020532864 555803875 /nfs/dbraw/zinc/80/38/75/555803875.db2.gz QITXFBXHCQQHJH-UHFFFAOYSA-N 1 2 455.867 7.211 50 0 JKAALO Cc1cc(Nc2cccc(C(F)(F)F)c2)[nH+]c2ccc(NC(=O)CSc3ccncc3)cc12 ZINC000020532840 555803917 /nfs/dbraw/zinc/80/39/17/555803917.db2.gz BYASSFASQHARES-UHFFFAOYSA-N 1 2 468.504 6.431 50 0 JKAALO Cc1cc(Nc2cccc(C(F)(F)F)c2)[nH+]c2ccc(NC(=O)[C@@H]3COc4ccccc4O3)cc12 ZINC000020532851 555803953 /nfs/dbraw/zinc/80/39/53/555803953.db2.gz JLABHJCNARZXMY-QHCPKHFHSA-N 1 2 479.458 6.084 50 0 JKAALO O=C(c1ccc(-n2cc[nH+]c2)cc1)N(Cc1ccncc1)Cc1ccc(OC[C@H]2CC=CCC2)cc1 ZINC000011784498 555816232 /nfs/dbraw/zinc/81/62/32/555816232.db2.gz AFORCFDQRFQCHO-SANMLTNESA-N 1 2 478.596 5.845 50 0 JKAALO O=C(c1cc(Cl)sc1Cl)N(CCC[NH+]1CCOCC1)c1nc2c(cccc2F)s1 ZINC000020587558 555837379 /nfs/dbraw/zinc/83/73/79/555837379.db2.gz XUKFKNRZDYBUHT-UHFFFAOYSA-N 1 2 474.410 5.173 50 0 JKAALO CC[N@H+](CCCNC(=O)C1CCC(Cn2c(=O)c3ccccc3[nH]c2=S)CC1)c1cccc(C)c1 ZINC000020644742 555846461 /nfs/dbraw/zinc/84/64/61/555846461.db2.gz RVPKZXGFCOLVTP-UHFFFAOYSA-N 1 2 492.689 5.207 50 0 JKAALO CC[N@@H+](CCCNC(=O)C1CCC(Cn2c(=O)c3ccccc3[nH]c2=S)CC1)c1cccc(C)c1 ZINC000020644742 555846464 /nfs/dbraw/zinc/84/64/64/555846464.db2.gz RVPKZXGFCOLVTP-UHFFFAOYSA-N 1 2 492.689 5.207 50 0 JKAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)CC1 ZINC000021160284 555850108 /nfs/dbraw/zinc/85/01/08/555850108.db2.gz IFIVURLKKUQVJW-QFZWGZQFSA-N 1 2 458.650 5.550 50 0 JKAALO Cc1ccc(C)c(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)CC2)c1 ZINC000021159701 555850118 /nfs/dbraw/zinc/85/01/18/555850118.db2.gz HPRSFCAHJWHNRT-WHSBFGAESA-N 1 2 472.677 5.859 50 0 JKAALO O=C(NCc1cn2ccccc2n1)[C@@H]1C[C@@H](Sc2ccc(F)cc2)C[N@H+]1Cc1ccc(Cl)cc1 ZINC000011910800 555858265 /nfs/dbraw/zinc/85/82/65/555858265.db2.gz AUVZJBPTCJHAMW-RPWUZVMVSA-N 1 2 495.023 5.178 50 0 JKAALO O=C(NCc1cn2ccccc2n1)[C@@H]1C[C@@H](Sc2ccc(F)cc2)C[N@@H+]1Cc1ccc(Cl)cc1 ZINC000011910800 555858266 /nfs/dbraw/zinc/85/82/66/555858266.db2.gz AUVZJBPTCJHAMW-RPWUZVMVSA-N 1 2 495.023 5.178 50 0 JKAALO O=C(CCCCCn1c(=O)c2ccccc2[nH]c1=S)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000021971791 555858286 /nfs/dbraw/zinc/85/82/86/555858286.db2.gz FEVVXYCNAFREHG-UHFFFAOYSA-N 1 2 499.080 5.054 50 0 JKAALO CCn1c2ccccc2c2cc(NC(=O)[C@H](C)N3CC[NH+](C/C=C/c4ccccc4)CC3)ccc21 ZINC000022038167 555865596 /nfs/dbraw/zinc/86/55/96/555865596.db2.gz FLJVZEXGAKUWHY-SRLUVNLFSA-N 1 2 466.629 5.472 50 0 JKAALO Cc1ccc2cc(CSc3nnc([C@@H](C)[NH+]4CCCCC4)n3-c3ccc(F)cc3)c(Cl)nc2c1 ZINC000015125656 555878874 /nfs/dbraw/zinc/87/88/74/555878874.db2.gz ZWYKATKOOXYPNY-GOSISDBHSA-N 1 2 496.055 6.756 50 0 JKAALO CC(C)n1ncc2c1nc(-c1cccs1)cc2C(=O)N[C@@H](c1[nH+]ccn1C)c1ccc(Cl)cc1 ZINC000022134608 555880448 /nfs/dbraw/zinc/88/04/48/555880448.db2.gz RWTKMNUEXTZMNR-JOCHJYFZSA-N 1 2 491.020 5.647 50 0 JKAALO Cc1noc2nc(-c3ccccc3)cc(C(=O)N[C@H](c3[nH+]ccn3C)c3ccc(Cl)cc3)c12 ZINC000022239842 555895117 /nfs/dbraw/zinc/89/51/17/555895117.db2.gz XGZVIKVYBQBFIE-QFIPXVFZSA-N 1 2 457.921 5.105 50 0 JKAALO Cc1noc2nc(-c3ccccc3)cc(C(=O)N[C@@H](c3[nH+]ccn3C)c3ccc(Cl)cc3)c12 ZINC000022239843 555895218 /nfs/dbraw/zinc/89/52/18/555895218.db2.gz XGZVIKVYBQBFIE-JOCHJYFZSA-N 1 2 457.921 5.105 50 0 JKAALO Fc1ccc(-n2c(C[NH+]3CCCCC3)nnc2SCc2nnc(-c3ccccc3Cl)o2)cc1 ZINC000012136534 555913891 /nfs/dbraw/zinc/91/38/91/555913891.db2.gz GIPAEJIEUKBEOR-UHFFFAOYSA-N 1 2 484.988 5.388 50 0 JKAALO O=C(C[N@@H+]1CCc2sccc2[C@H]1c1cccs1)Nc1ccc(Cl)cc1C(F)(F)F ZINC000015548593 555915223 /nfs/dbraw/zinc/91/52/23/555915223.db2.gz VIIORWACHQQUTE-IBGZPJMESA-N 1 2 456.942 6.068 50 0 JKAALO O=C(C[N@H+]1CCc2sccc2[C@H]1c1cccs1)Nc1ccc(Cl)cc1C(F)(F)F ZINC000015548593 555915225 /nfs/dbraw/zinc/91/52/25/555915225.db2.gz VIIORWACHQQUTE-IBGZPJMESA-N 1 2 456.942 6.068 50 0 JKAALO O=C(c1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000022310667 555920067 /nfs/dbraw/zinc/92/00/67/555920067.db2.gz KGYWBPQVFXEALD-UHFFFAOYSA-N 1 2 483.622 5.444 50 0 JKAALO Cc1nc([C@H](C)[NH2+]Cc2cc3cc4c(cc3nc2OCc2cccc(F)c2)OCO4)cs1 ZINC000012149368 555921424 /nfs/dbraw/zinc/92/14/24/555921424.db2.gz RXWHEXQJHDITCV-AWEZNQCLSA-N 1 2 451.523 5.297 50 0 JKAALO CC(C)(C)c1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000015671129 555927764 /nfs/dbraw/zinc/92/77/64/555927764.db2.gz JXFIWENYIQPYNO-QHCPKHFHSA-N 1 2 475.976 5.576 50 0 JKAALO Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc(C(C)(C)C)cc1)N(CCCn1cc[nH+]c1)C3=O ZINC000015671135 555927785 /nfs/dbraw/zinc/92/77/85/555927785.db2.gz QPVRKIUNGMWILH-VWLOTQADSA-N 1 2 469.585 5.539 50 0 JKAALO CCC[C@@H](C)C(=O)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000022654189 555940737 /nfs/dbraw/zinc/94/07/37/555940737.db2.gz YCIRZYDVCXRPOI-HOYKHHGWSA-N 1 2 464.984 5.457 50 0 JKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)CCC3CCCC3)CC2)OCc2cccc(Cl)c2)c1 ZINC000022657395 555941178 /nfs/dbraw/zinc/94/11/78/555941178.db2.gz YYJWDEGNWRHCQM-HHHXNRCGSA-N 1 2 485.068 5.721 50 0 JKAALO CC(C)CCC(=O)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000022666220 555942188 /nfs/dbraw/zinc/94/21/88/555942188.db2.gz ITUXXAFHGTUYQM-DEOSSOPVSA-N 1 2 497.001 6.197 50 0 JKAALO Cc1ccc([C@@H](C2Sc3nc(-c4ccco4)nn3C2=O)[NH+]2CCN(c3ccccc3F)CC2)cc1 ZINC000022852404 555959447 /nfs/dbraw/zinc/95/94/47/555959447.db2.gz JVDHBNKYHWTVHP-QFIPXVFZSA-N 1 2 489.576 5.116 50 0 JKAALO O=C(C1c2ccccc2Oc2ccccc21)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000012375983 555963043 /nfs/dbraw/zinc/96/30/43/555963043.db2.gz VNJJDTSYRGKJIG-SSEXGKCCSA-N 1 2 495.022 6.511 50 0 JKAALO CCOC(=O)c1c2c(sc1NC(=O)c1cc3ccccc3o1)C[N@@H+](Cc1ccccc1)CC2 ZINC000022905008 555964844 /nfs/dbraw/zinc/96/48/44/555964844.db2.gz KEKZRABVQIAJJQ-UHFFFAOYSA-N 1 2 460.555 5.482 50 0 JKAALO CCOC(=O)c1c2c(sc1NC(=O)c1cc3ccccc3o1)C[N@H+](Cc1ccccc1)CC2 ZINC000022905008 555964846 /nfs/dbraw/zinc/96/48/46/555964846.db2.gz KEKZRABVQIAJJQ-UHFFFAOYSA-N 1 2 460.555 5.482 50 0 JKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H](c1ccccc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000022917598 555971531 /nfs/dbraw/zinc/97/15/31/555971531.db2.gz NDPLLDGUTOXKQU-MUNMYPBESA-N 1 2 479.546 5.716 50 0 JKAALO Fc1ccccc1C[NH+]1CCN(Cn2nc(-c3ccccc3F)n(Cc3ccccc3)c2=S)CC1 ZINC000022918147 555972051 /nfs/dbraw/zinc/97/20/51/555972051.db2.gz QOLWGXJFPMGSIQ-UHFFFAOYSA-N 1 2 491.611 5.183 50 0 JKAALO O=C(CN1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)NCC12CC3CC(CC(C3)C1)C2 ZINC000022919996 555973783 /nfs/dbraw/zinc/97/37/83/555973783.db2.gz UBACXBDSCGWHEZ-UHFFFAOYSA-N 1 2 493.642 5.004 50 0 JKAALO O=C(C[NH+]1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)NCC12CC3CC(CC(C3)C1)C2 ZINC000022919996 555973786 /nfs/dbraw/zinc/97/37/86/555973786.db2.gz UBACXBDSCGWHEZ-UHFFFAOYSA-N 1 2 493.642 5.004 50 0 JKAALO Fc1ccc(C(c2ccc(F)cc2)[NH+]2CCN(Cc3csc(-c4ccccc4)n3)CC2)cc1 ZINC000022925247 555977325 /nfs/dbraw/zinc/97/73/25/555977325.db2.gz WAOLKOHTHBJFKX-UHFFFAOYSA-N 1 2 461.581 5.996 50 0 JKAALO CCOC(=O)c1c(NC(=S)Nc2ccc(C)cc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000015768260 555986885 /nfs/dbraw/zinc/98/68/85/555986885.db2.gz UMSRTLPEDPQWBB-UHFFFAOYSA-N 1 2 465.644 5.600 50 0 JKAALO CCOC(=O)c1c(NC(=S)Nc2ccc(C)cc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000015768260 555986886 /nfs/dbraw/zinc/98/68/86/555986886.db2.gz UMSRTLPEDPQWBB-UHFFFAOYSA-N 1 2 465.644 5.600 50 0 JKAALO COc1ccc([C@H](c2oc3ccccc3c2NC(=O)c2cccs2)[NH+]2CCN(C)CC2)cc1 ZINC000022938222 555991351 /nfs/dbraw/zinc/99/13/51/555991351.db2.gz BGRKMZRUQQDIDK-XMMPIXPASA-N 1 2 461.587 5.092 50 0 JKAALO COc1ccc([C@H](c2oc3ccccc3c2NC(=O)c2ccccc2)[NH+]2CCN(C)CC2)cc1 ZINC000022938257 555991460 /nfs/dbraw/zinc/99/14/60/555991460.db2.gz NTXCOCRBLOLLQB-AREMUKBSSA-N 1 2 455.558 5.031 50 0 JKAALO CCN1CC[NH+]([C@@H](c2oc3ccccc3c2NC(=O)c2cccs2)c2ccc(C)cc2)CC1 ZINC000022938250 555991470 /nfs/dbraw/zinc/99/14/70/555991470.db2.gz WGMXPGZVVDZXST-RUZDIDTESA-N 1 2 459.615 5.782 50 0 JKAALO COc1ccc([C@@H](c2oc3ccccc3c2NC(=O)c2ccc(C)cc2)[NH+]2CCN(C)CC2)cc1 ZINC000022938319 555991850 /nfs/dbraw/zinc/99/18/50/555991850.db2.gz JCOYVTFARWCJHG-MHZLTWQESA-N 1 2 469.585 5.339 50 0 JKAALO CCn1c2ccccc2c2cc([P@](=[NH+]c3ccccc3)(N3CCCCC3)C(C)(C)C)ccc21 ZINC000012524741 555994011 /nfs/dbraw/zinc/99/40/11/555994011.db2.gz YEVXNPZDOVVOIH-XIFFEERXSA-N 1 2 457.602 8.172 50 0 JKAALO Cc1oc(-c2cccs2)nc1CSc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1 ZINC000022982441 555994995 /nfs/dbraw/zinc/99/49/95/555994995.db2.gz RCBRSDDPFRIHGL-UHFFFAOYSA-N 1 2 451.621 5.239 50 0 JKAALO O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@@H]([NH2+]Cc1cn2ccccc2n1)c1ccccc1 ZINC000012530929 556000914 /nfs/dbraw/zinc/00/09/14/556000914.db2.gz JNNDHJSAIMVDJX-NRFANRHFSA-N 1 2 458.871 5.476 50 0 JKAALO Cc1oc(-c2ccc(C(=O)NCc3ccc(C)cc3)cc2)nc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000015785908 556005192 /nfs/dbraw/zinc/00/51/92/556005192.db2.gz QUCMQWYDPZQJNH-UHFFFAOYSA-N 1 2 480.612 5.211 50 0 JKAALO Cc1oc(-c2ccc(C(=O)N[C@H](C)c3ccccc3)cc2)nc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000015785910 556005231 /nfs/dbraw/zinc/00/52/31/556005231.db2.gz HQWSLGQHEZASIX-JOCHJYFZSA-N 1 2 480.612 5.463 50 0 JKAALO C[C@@H](NC(=O)c1c2ccccc2nc2c1C[N@H+](Cc1ccccc1)CC2)C12CC3CC(CC(C3)C1)C2 ZINC000012542192 556017396 /nfs/dbraw/zinc/01/73/96/556017396.db2.gz SOPQLEUSDXUFKI-VHHUBUANSA-N 1 2 479.668 6.128 50 0 JKAALO C[C@@H](NC(=O)c1c2ccccc2nc2c1C[N@@H+](Cc1ccccc1)CC2)C12CC3CC(CC(C3)C1)C2 ZINC000012542192 556017399 /nfs/dbraw/zinc/01/73/99/556017399.db2.gz SOPQLEUSDXUFKI-VHHUBUANSA-N 1 2 479.668 6.128 50 0 JKAALO CC(=O)c1ccccc1OCCSc1nnc([C@@H](C)[NH+]2CCCCC2)n1-c1ccccc1 ZINC000012546117 556021908 /nfs/dbraw/zinc/02/19/08/556021908.db2.gz YPSGSCMJMXGKTQ-LJQANCHMSA-N 1 2 450.608 5.188 50 0 JKAALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)Nc4ccccc4Cl)cc3)nc(C)[nH+]2)cc1 ZINC000015838413 556021893 /nfs/dbraw/zinc/02/18/93/556021893.db2.gz DRCAUTJYKNNJSO-UHFFFAOYSA-N 1 2 458.953 6.878 50 0 JKAALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)Nc4ccccc4Cl)cc3)[nH+]c(C)n2)cc1 ZINC000015838413 556021898 /nfs/dbraw/zinc/02/18/98/556021898.db2.gz DRCAUTJYKNNJSO-UHFFFAOYSA-N 1 2 458.953 6.878 50 0 JKAALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3)nc(C)[nH+]2)cc1 ZINC000015838411 556021946 /nfs/dbraw/zinc/02/19/46/556021946.db2.gz OFHFPZVXWHAMPO-UHFFFAOYSA-N 1 2 458.953 6.878 50 0 JKAALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3)[nH+]c(C)n2)cc1 ZINC000015838411 556021953 /nfs/dbraw/zinc/02/19/53/556021953.db2.gz OFHFPZVXWHAMPO-UHFFFAOYSA-N 1 2 458.953 6.878 50 0 JKAALO CCOC(=O)c1c(NC(=O)c2ccc(OC(C)C)cc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153722 556024008 /nfs/dbraw/zinc/02/40/08/556024008.db2.gz JVENEARAXRHLKO-UHFFFAOYSA-N 1 2 478.614 5.523 50 0 JKAALO CCOC(=O)c1c(NC(=O)c2ccc(OC(C)C)cc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153722 556024009 /nfs/dbraw/zinc/02/40/09/556024009.db2.gz JVENEARAXRHLKO-UHFFFAOYSA-N 1 2 478.614 5.523 50 0 JKAALO O=c1[nH]c(C[NH2+]C(c2ccccc2)c2ccccc2)nc2c(Br)cc(Br)cc12 ZINC000023243175 556033615 /nfs/dbraw/zinc/03/36/15/556033615.db2.gz BOIJDWSZERUDEE-UHFFFAOYSA-N 1 2 499.206 5.327 50 0 JKAALO CN(C(=O)C[NH+]1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)[C@H]1CCCc2ccccc21 ZINC000023247707 556033688 /nfs/dbraw/zinc/03/36/88/556033688.db2.gz LPVNHQOVNYGQJS-NDEPHWFRSA-N 1 2 489.610 5.208 50 0 JKAALO CCOc1cc(C(=O)Nc2ccc3[nH]c(CCc4ccccc4)[nH+]c3c2)cc(OCC)c1OCC ZINC000015863875 556038545 /nfs/dbraw/zinc/03/85/45/556038545.db2.gz FJXBWDPSFLIEAM-UHFFFAOYSA-N 1 2 473.573 5.797 50 0 JKAALO Cc1ccccc1CSCc1ccc(C(=O)Nc2ccc3[nH]c(CCc4ccccc4)[nH+]c3c2)o1 ZINC000015863900 556038632 /nfs/dbraw/zinc/03/86/32/556038632.db2.gz UUIBAFYUOQKKLG-UHFFFAOYSA-N 1 2 481.621 6.935 50 0 JKAALO Cc1ccc(N2CC[NH+]([C@@H](c3nnc(-c4ccc(Cl)cc4)o3)c3ccccc3)CC2)c(C)c1 ZINC000015864530 556040009 /nfs/dbraw/zinc/04/00/09/556040009.db2.gz XIZMYVGIRJYFHA-RUZDIDTESA-N 1 2 458.993 5.918 50 0 JKAALO CCCCCc1ccc(C(=O)N2CC[NH+](CCOC(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000023324414 556041081 /nfs/dbraw/zinc/04/10/81/556041081.db2.gz VGBKNKYAPRQTLB-UHFFFAOYSA-N 1 2 470.657 5.983 50 0 JKAALO O=C(NCCc1ccc(F)cc1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023324646 556041138 /nfs/dbraw/zinc/04/11/38/556041138.db2.gz XBRIMPSLXUGLKI-RUZDIDTESA-N 1 2 451.973 5.138 50 0 JKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)Nc3ccccc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023324962 556041376 /nfs/dbraw/zinc/04/13/76/556041376.db2.gz KGUIOMMDBNCTOF-SANMLTNESA-N 1 2 464.009 5.756 50 0 JKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)CCc3ccccc3)CC2)OCc2ccc(C)cc2)c1 ZINC000023326677 556041755 /nfs/dbraw/zinc/04/17/55/556041755.db2.gz BBGSIARXFGWHDW-GDLZYMKVSA-N 1 2 472.629 5.039 50 0 JKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3ccc(F)cc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023331530 556042745 /nfs/dbraw/zinc/04/27/45/556042745.db2.gz VOMRIUSRRZNVBG-AREMUKBSSA-N 1 2 466.984 5.503 50 0 JKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)Nc3ccc(F)cc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023333022 556043295 /nfs/dbraw/zinc/04/32/95/556043295.db2.gz UKESFYSFTFAGHW-AREMUKBSSA-N 1 2 481.999 5.895 50 0 JKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)Cc3cccs3)CC2)c2ccc(Cl)cc2)c1 ZINC000023332762 556043434 /nfs/dbraw/zinc/04/34/34/556043434.db2.gz JFCCRAUGOFFVFI-RUZDIDTESA-N 1 2 469.050 5.355 50 0 JKAALO CCc1ccc(C(=O)N2CC[NH+](C[C@H](OCc3ccc(C)cc3)c3cccc(OC)c3)CC2)cc1 ZINC000023334122 556043646 /nfs/dbraw/zinc/04/36/46/556043646.db2.gz UHZJTRSQHUEOST-LJAQVGFWSA-N 1 2 472.629 5.282 50 0 JKAALO O=C(c1ccc(OC(F)(F)F)cc1)N1CC[NH+](CCOC(c2ccccc2)c2ccccc2)CC1 ZINC000023333609 556043656 /nfs/dbraw/zinc/04/36/56/556043656.db2.gz JZADODXVQDMFOC-UHFFFAOYSA-N 1 2 484.518 5.149 50 0 JKAALO CCc1ccc(C(=O)N2CC[NH+](C[C@@H](OCc3cccc(C)c3)c3ccc(Cl)cc3)CC2)cc1 ZINC000023333884 556043665 /nfs/dbraw/zinc/04/36/65/556043665.db2.gz AWZHUKLCAFSSRH-MUUNZHRXSA-N 1 2 477.048 5.927 50 0 JKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)Nc3cccc(F)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000023333340 556043670 /nfs/dbraw/zinc/04/36/70/556043670.db2.gz SKPXRUFUHHYZLS-AREMUKBSSA-N 1 2 481.999 5.895 50 0 JKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3ccc(C)cc3)CC2)OCc2cccc(Cl)c2)c1 ZINC000023335390 556044603 /nfs/dbraw/zinc/04/46/03/556044603.db2.gz IQNIYERMDIRKTH-HHHXNRCGSA-N 1 2 479.020 5.373 50 0 JKAALO Cc1cc(C(=O)N2CC[NH+]([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)n(C(C)(C)C)n1 ZINC000023335459 556044976 /nfs/dbraw/zinc/04/49/76/556044976.db2.gz KNXGCVHMOQKGHG-DEOSSOPVSA-N 1 2 451.014 5.147 50 0 JKAALO CC[C@@H](C(=O)N1CC[NH+](C[C@H](OCc2cccc(C)c2)c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000023335523 556044987 /nfs/dbraw/zinc/04/49/87/556044987.db2.gz SPOIZOYMUPDYBA-WDYNHAJCSA-N 1 2 491.075 6.244 50 0 JKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3ccccc3Cl)CC2)OCc2ccc(C)cc2)c1 ZINC000023335655 556045251 /nfs/dbraw/zinc/04/52/51/556045251.db2.gz WWJQPKJTCPNPLB-MHZLTWQESA-N 1 2 479.020 5.373 50 0 JKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)Nc3ccc(C)cc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023335772 556045412 /nfs/dbraw/zinc/04/54/12/556045412.db2.gz VCJMOHDOBAQOBC-MHZLTWQESA-N 1 2 494.035 5.765 50 0 JKAALO COc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3cccc(F)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000023335898 556045428 /nfs/dbraw/zinc/04/54/28/556045428.db2.gz ZSRKYMJBCLGETO-AREMUKBSSA-N 1 2 482.983 5.204 50 0 JKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3sccc3C)CC2)OCc2ccc(C)cc2)c1 ZINC000023336097 556045810 /nfs/dbraw/zinc/04/58/10/556045810.db2.gz KMUJOKVURGYBTR-VWLOTQADSA-N 1 2 464.631 5.089 50 0 JKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3cc(F)cc(F)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000023336383 556046196 /nfs/dbraw/zinc/04/61/96/556046196.db2.gz HRPTUNCQRKPALC-AREMUKBSSA-N 1 2 484.974 5.643 50 0 JKAALO O=C(c1ccc(Cl)c(Cl)c1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023336267 556046226 /nfs/dbraw/zinc/04/62/26/556046226.db2.gz QDNQLAZKVJEUTH-QHCPKHFHSA-N 1 2 459.804 6.194 50 0 JKAALO O=C(Nc1ccc(F)c(F)c1F)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023336534 556046600 /nfs/dbraw/zinc/04/66/00/556046600.db2.gz RYWWLRRVLFGGFI-QHCPKHFHSA-N 1 2 459.899 5.696 50 0 JKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3cccc(F)c3F)CC2)c2ccc(Cl)cc2)c1 ZINC000023336702 556046861 /nfs/dbraw/zinc/04/68/61/556046861.db2.gz FFWHHLUEUHWALS-RUZDIDTESA-N 1 2 484.974 5.643 50 0 JKAALO C[C@H](NC(=O)CSc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1)c1cccc2ccccc21 ZINC000012558552 556048264 /nfs/dbraw/zinc/04/82/64/556048264.db2.gz BITPSUUHHAPOGA-ROUUACIJSA-N 1 2 477.609 5.152 50 0 JKAALO CCn1c2ccccc2[nH+]c1CCc1cccc(NS(=O)(=O)c2ccc3c(c2)CCCC3)c1 ZINC000015870470 556049997 /nfs/dbraw/zinc/04/99/97/556049997.db2.gz QVHFJTZZGQHIEC-UHFFFAOYSA-N 1 2 459.615 5.521 50 0 JKAALO Cn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1 ZINC000015870640 556050544 /nfs/dbraw/zinc/05/05/44/556050544.db2.gz ZSZIVPDJZXQMTJ-UHFFFAOYSA-N 1 2 473.642 6.207 50 0 JKAALO CCn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2cc(Cl)ccc2OC)cc1 ZINC000015870600 556050591 /nfs/dbraw/zinc/05/05/91/556050591.db2.gz ZDQJOFIUIAFUGY-UHFFFAOYSA-N 1 2 469.994 5.304 50 0 JKAALO CCn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCC3)cc1 ZINC000015870594 556050653 /nfs/dbraw/zinc/05/06/53/556050653.db2.gz NRQZKNZFORISMT-UHFFFAOYSA-N 1 2 459.615 5.521 50 0 JKAALO CCCn1c(CCc2ccc(NS(=O)(=O)c3ccc(OC)c(OC)c3)cc2)[nH+]c2ccccc21 ZINC000015870752 556050860 /nfs/dbraw/zinc/05/08/60/556050860.db2.gz SRDUWCRSBQFITJ-UHFFFAOYSA-N 1 2 479.602 5.050 50 0 JKAALO CCCn1c(CCc2ccc(NS(=O)(=O)c3ccc(OCC)cc3)cc2)[nH+]c2ccccc21 ZINC000015870774 556050932 /nfs/dbraw/zinc/05/09/32/556050932.db2.gz VAQPKXBETUJACU-UHFFFAOYSA-N 1 2 463.603 5.431 50 0 JKAALO CCCn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 ZINC000015870725 556050971 /nfs/dbraw/zinc/05/09/71/556050971.db2.gz CLKRTTYLWYDCLD-UHFFFAOYSA-N 1 2 487.547 6.051 50 0 JKAALO CCCn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2ccc(OC)c(Cl)c2)cc1 ZINC000015870765 556050990 /nfs/dbraw/zinc/05/09/90/556050990.db2.gz JPTCFVHESLGAFY-UHFFFAOYSA-N 1 2 484.021 5.694 50 0 JKAALO CCCn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCC3)cc1 ZINC000015870756 556051028 /nfs/dbraw/zinc/05/10/28/556051028.db2.gz USRPWZSRXKADDG-UHFFFAOYSA-N 1 2 473.642 5.911 50 0 JKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)Nc3ccc(F)cc3)CC2)OCc2cccc(Cl)c2)c1 ZINC000023424140 556052485 /nfs/dbraw/zinc/05/24/85/556052485.db2.gz AIOBYOLYGQDQJW-SANMLTNESA-N 1 2 497.998 5.595 50 0 JKAALO O=C(c1ccc(F)cc1C(F)(F)F)N1CC[NH+](CCOC(c2ccccc2)c2ccccc2)CC1 ZINC000023424314 556052796 /nfs/dbraw/zinc/05/27/96/556052796.db2.gz YFCWSFCGTAICGE-UHFFFAOYSA-N 1 2 486.509 5.409 50 0 JKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3c(F)cccc3F)CC2)c2ccc(Cl)cc2)c1 ZINC000023424450 556052836 /nfs/dbraw/zinc/05/28/36/556052836.db2.gz AHEPRFXJWFCCMP-VWLOTQADSA-N 1 2 484.974 5.643 50 0 JKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3c(F)cccc3F)CC2)c2ccc(Cl)cc2)c1 ZINC000023424454 556052918 /nfs/dbraw/zinc/05/29/18/556052918.db2.gz AHEPRFXJWFCCMP-RUZDIDTESA-N 1 2 484.974 5.643 50 0 JKAALO CN(C)c1ccc(C(=O)N2CC[NH+]([C@H](c3ccccc3)c3ccc(Br)cc3)CC2)cc1 ZINC000023425633 556053604 /nfs/dbraw/zinc/05/36/04/556053604.db2.gz URWLGPSRGKLGMM-RUZDIDTESA-N 1 2 478.434 5.063 50 0 JKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)Nc3cc(F)ccc3F)CC2)OCc2ccc(C)cc2)c1 ZINC000023426445 556053888 /nfs/dbraw/zinc/05/38/88/556053888.db2.gz ICNXPQVEZCIPLM-MHZLTWQESA-N 1 2 495.570 5.389 50 0 JKAALO Cc1cccc(NC(=O)N2CC[NH+](CCO[C@@H](c3ccccc3)c3cccc(C(F)(F)F)c3)CC2)c1 ZINC000023426959 556053915 /nfs/dbraw/zinc/05/39/15/556053915.db2.gz SMTVXKKRMOHUIX-SANMLTNESA-N 1 2 497.561 5.970 50 0 JKAALO O=C(c1c(Cl)cccc1Cl)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023426456 556053956 /nfs/dbraw/zinc/05/39/56/556053956.db2.gz WDOGQPMWLQGCHU-HSZRJFAPSA-N 1 2 459.804 6.194 50 0 JKAALO COc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3cccc(Cl)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000023427931 556054268 /nfs/dbraw/zinc/05/42/68/556054268.db2.gz GBMUXQDNQHZILW-AREMUKBSSA-N 1 2 499.438 5.718 50 0 JKAALO Cc1cccc(NC(=O)N2CC[NH+](C[C@H](OCc3c(F)cccc3F)c3ccc(Cl)cc3)CC2)c1 ZINC000023428126 556054729 /nfs/dbraw/zinc/05/47/29/556054729.db2.gz QJMJFJODDCOXFX-SANMLTNESA-N 1 2 499.989 6.034 50 0 JKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3cccc(Cl)c3)CC2)OCc2cccc(Cl)c2)c1 ZINC000023429865 556055413 /nfs/dbraw/zinc/05/54/13/556055413.db2.gz NLJJMGHBTITBGX-AREMUKBSSA-N 1 2 499.438 5.718 50 0 JKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3cc(C)nc(Cl)c3)CC2)OCc2ccc(C)cc2)c1 ZINC000023431417 556056053 /nfs/dbraw/zinc/05/60/53/556056053.db2.gz NJVAZMZBOXJPBU-AREMUKBSSA-N 1 2 494.035 5.076 50 0 JKAALO CSc1ncccc1C(=O)N1CC[NH+](C[C@@H](OCc2cccc(C)c2)c2ccc(Cl)cc2)CC1 ZINC000023431815 556056144 /nfs/dbraw/zinc/05/61/44/556056144.db2.gz RQLUUYYRBCGQGL-RUZDIDTESA-N 1 2 496.076 5.481 50 0 JKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3cc(F)ccc3C)CC2)OCc2cccc(Cl)c2)c1 ZINC000023432889 556056726 /nfs/dbraw/zinc/05/67/26/556056726.db2.gz GWAJEOKPNHJNRK-MHZLTWQESA-N 1 2 497.010 5.512 50 0 JKAALO Cc1ccc([C@@H](c2ccccc2)[NH+]2CCN(S(=O)(=O)c3cccc(Cl)c3C)CC2)cc1 ZINC000023439697 556059451 /nfs/dbraw/zinc/05/94/51/556059451.db2.gz RSSOJOQJMHNODM-RUZDIDTESA-N 1 2 455.023 5.053 50 0 JKAALO Cc1ccc([C@H](c2ccccc2)[NH+]2CCN(S(=O)(=O)c3cccc(Cl)c3C)CC2)cc1 ZINC000023439693 556059490 /nfs/dbraw/zinc/05/94/90/556059490.db2.gz RSSOJOQJMHNODM-VWLOTQADSA-N 1 2 455.023 5.053 50 0 JKAALO O=C(Nc1nc(-c2ccccc2)cs1)[C@@H](c1ccccc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000012569581 556072461 /nfs/dbraw/zinc/07/24/61/556072461.db2.gz SWYKEXPOJRRXQM-RUZDIDTESA-N 1 2 454.599 5.312 50 0 JKAALO O=C(Cc1ccc(F)cc1)N1CC[NH+](Cc2cccc(-c3noc(-c4cccc(Cl)c4)n3)c2)CC1 ZINC000023462318 556073236 /nfs/dbraw/zinc/07/32/36/556073236.db2.gz LGPLWYAXOFPQAY-UHFFFAOYSA-N 1 2 490.966 5.083 50 0 JKAALO COc1cc(C[N@H+](C)[C@@H](C)c2nc(=O)c3c(-c4ccccc4)csc3[nH]2)ccc1OC(F)F ZINC000023508651 556076448 /nfs/dbraw/zinc/07/64/48/556076448.db2.gz WHHAIDMFAZSOII-AWEZNQCLSA-N 1 2 471.529 5.455 50 0 JKAALO COc1cc(C[N@@H+](C)[C@@H](C)c2nc(=O)c3c(-c4ccccc4)csc3[nH]2)ccc1OC(F)F ZINC000023508651 556076451 /nfs/dbraw/zinc/07/64/51/556076451.db2.gz WHHAIDMFAZSOII-AWEZNQCLSA-N 1 2 471.529 5.455 50 0 JKAALO COc1ccc(NC(=O)c2c(NC(=O)C[NH+]3CCCC3)sc3c2CC[C@H](C(C)(C)C)C3)cc1 ZINC000015946546 556083367 /nfs/dbraw/zinc/08/33/67/556083367.db2.gz JYFIQDZLEXXYOU-KRWDZBQOSA-N 1 2 469.651 5.194 50 0 JKAALO Cc1cccc(NC(=O)c2c(NC(=O)C[NH+]3CCCC3)sc3c2CC[C@H](C(C)(C)C)C3)c1 ZINC000015946724 556083530 /nfs/dbraw/zinc/08/35/30/556083530.db2.gz SJYDANFPSQTXSG-SFHVURJKSA-N 1 2 453.652 5.494 50 0 JKAALO O=C(NCCSc1ccc(Cl)cc1)c1ccccc1SCc1cn2ccccc2[nH+]1 ZINC000023884248 556098886 /nfs/dbraw/zinc/09/88/86/556098886.db2.gz FDLTVSWNIPJWLY-UHFFFAOYSA-N 1 2 454.020 5.802 50 0 JKAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1)Nc1ccccc1Sc1ccccc1 ZINC000012685025 556101979 /nfs/dbraw/zinc/10/19/79/556101979.db2.gz KPKOZIJBEDETJD-UHFFFAOYSA-N 1 2 469.595 5.698 50 0 JKAALO CC[C@@H](c1nnc(SCC(=O)C23CC4CC(CC(C4)C2)C3)n1Cc1ccccc1)[NH+](C)C ZINC000012684592 556102031 /nfs/dbraw/zinc/10/20/31/556102031.db2.gz OTZJLFKTOPTBNP-HNUKHCCRSA-N 1 2 452.668 5.217 50 0 JKAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@H+](CC(=O)Nc1c(C)cc(C)cc1C)CC2 ZINC000012770099 556110109 /nfs/dbraw/zinc/11/01/09/556110109.db2.gz UHTXULIRHOXOBF-AREMUKBSSA-N 1 2 450.604 5.277 50 0 JKAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@@H+](CC(=O)Nc1c(C)cc(C)cc1C)CC2 ZINC000012770099 556110111 /nfs/dbraw/zinc/11/01/11/556110111.db2.gz UHTXULIRHOXOBF-AREMUKBSSA-N 1 2 450.604 5.277 50 0 JKAALO O=C(c1cc(-c2ccc(Br)cc2)nc2ccccc21)N1CC[NH+](Cc2ccccn2)CC1 ZINC000023983560 556111360 /nfs/dbraw/zinc/11/13/60/556111360.db2.gz NVJMCOCBDRGSBY-UHFFFAOYSA-N 1 2 487.401 5.017 50 0 JKAALO CCc1ccccc1N(C(C)=O)c1nc(C[N@@H+]2CCC[C@H](c3nc4ccccc4s3)C2)cs1 ZINC000023989375 556112788 /nfs/dbraw/zinc/11/27/88/556112788.db2.gz CAOMKPUIKRRAIO-FQEVSTJZSA-N 1 2 476.671 6.379 50 0 JKAALO CCc1ccccc1N(C(C)=O)c1nc(C[N@H+]2CCC[C@H](c3nc4ccccc4s3)C2)cs1 ZINC000023989375 556112789 /nfs/dbraw/zinc/11/27/89/556112789.db2.gz CAOMKPUIKRRAIO-FQEVSTJZSA-N 1 2 476.671 6.379 50 0 JKAALO CCc1ccccc1N(C(C)=O)c1nc(C[N@@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)cs1 ZINC000023989374 556112794 /nfs/dbraw/zinc/11/27/94/556112794.db2.gz CAOMKPUIKRRAIO-HXUWFJFHSA-N 1 2 476.671 6.379 50 0 JKAALO CCc1ccccc1N(C(C)=O)c1nc(C[N@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)cs1 ZINC000023989374 556112796 /nfs/dbraw/zinc/11/27/96/556112796.db2.gz CAOMKPUIKRRAIO-HXUWFJFHSA-N 1 2 476.671 6.379 50 0 JKAALO COc1cc2c(cc1NC(=O)C[N@@H+](Cc1cccs1)C[C@H]1CCCO1)oc1ccccc12 ZINC000012885143 556124363 /nfs/dbraw/zinc/12/43/63/556124363.db2.gz GKYGESKMPWSLSM-QGZVFWFLSA-N 1 2 450.560 5.276 50 0 JKAALO COc1cc2c(cc1NC(=O)C[N@H+](Cc1cccs1)C[C@H]1CCCO1)oc1ccccc12 ZINC000012885143 556124366 /nfs/dbraw/zinc/12/43/66/556124366.db2.gz GKYGESKMPWSLSM-QGZVFWFLSA-N 1 2 450.560 5.276 50 0 JKAALO COc1ccc(C)cc1[C@@H](C)[NH2+]Cc1nc2c(Br)cc(Br)cc2c(=O)[nH]1 ZINC000016047185 556125909 /nfs/dbraw/zinc/12/59/09/556125909.db2.gz UPSIVOPUPRMHRL-LLVKDONJSA-N 1 2 481.188 5.028 50 0 JKAALO COc1ccc(C)cc1[C@H](C)[NH2+]Cc1nc2c(Br)cc(Br)cc2c(=O)[nH]1 ZINC000016047186 556125969 /nfs/dbraw/zinc/12/59/69/556125969.db2.gz UPSIVOPUPRMHRL-NSHDSACASA-N 1 2 481.188 5.028 50 0 JKAALO COc1ccc(NC(=O)[C@H](C)Sc2nnc([C@H](C)[NH+](C)C)n2-c2ccc(Cl)cc2)cc1Cl ZINC000024228532 556127569 /nfs/dbraw/zinc/12/75/69/556127569.db2.gz GFMMZBLDBPWIEE-KBPBESRZSA-N 1 2 494.448 5.325 50 0 JKAALO Cc1nc(-c2ccccn2)sc1C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000012927059 556145227 /nfs/dbraw/zinc/14/52/27/556145227.db2.gz RXUHMIPNLUBVQH-UHFFFAOYSA-N 1 2 454.599 5.061 50 0 JKAALO Cc1ccccc1NC(=O)Cn1c(C[NH+]2CCC(C)CC2)nc2scc(-c3cccs3)c2c1=O ZINC000012928419 556146368 /nfs/dbraw/zinc/14/63/68/556146368.db2.gz KRLZDKJSKWOUNA-UHFFFAOYSA-N 1 2 492.670 5.366 50 0 JKAALO Cc1ccc(C(=O)[C@H]2C[N@@H+](C)[C@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)c2ccc(C)cc2)cc1 ZINC000012954397 556161014 /nfs/dbraw/zinc/16/10/14/556161014.db2.gz INDKDCSHSMWSOF-ICDZXHCJSA-N 1 2 466.408 6.595 50 0 JKAALO Cc1ccc(C(=O)[C@H]2C[N@H+](C)[C@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)c2ccc(C)cc2)cc1 ZINC000012954397 556161016 /nfs/dbraw/zinc/16/10/16/556161016.db2.gz INDKDCSHSMWSOF-ICDZXHCJSA-N 1 2 466.408 6.595 50 0 JKAALO Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(C)cc3)C[N@@H+](C)[C@@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000012954392 556161117 /nfs/dbraw/zinc/16/11/17/556161117.db2.gz INDKDCSHSMWSOF-QLBJFCOMSA-N 1 2 466.408 6.595 50 0 JKAALO Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(C)cc3)C[N@H+](C)[C@@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000012954392 556161120 /nfs/dbraw/zinc/16/11/20/556161120.db2.gz INDKDCSHSMWSOF-QLBJFCOMSA-N 1 2 466.408 6.595 50 0 JKAALO COc1ccc(CCC2CC[NH+](Cn3nc(-c4ccncc4)n(Cc4ccco4)c3=S)CC2)cc1 ZINC000024974351 556166499 /nfs/dbraw/zinc/16/64/99/556166499.db2.gz ISFKSXKVESLAPS-UHFFFAOYSA-N 1 2 489.645 5.428 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](CC(=O)Nc1ccccc1C(F)(F)F)CC2 ZINC000012975323 556167507 /nfs/dbraw/zinc/16/75/07/556167507.db2.gz YXUPQJFQLWPVQV-RUZDIDTESA-N 1 2 470.491 5.309 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](CC(=O)Nc1ccccc1C(F)(F)F)CC2 ZINC000012975323 556167508 /nfs/dbraw/zinc/16/75/08/556167508.db2.gz YXUPQJFQLWPVQV-RUZDIDTESA-N 1 2 470.491 5.309 50 0 JKAALO CC(=O)N(c1nc(C[N@@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)cs1)c1c(C)cccc1C ZINC000024980319 556167975 /nfs/dbraw/zinc/16/79/75/556167975.db2.gz SLVLOQBFDSHBAD-HXUWFJFHSA-N 1 2 476.671 6.434 50 0 JKAALO CC(=O)N(c1nc(C[N@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)cs1)c1c(C)cccc1C ZINC000024980319 556167978 /nfs/dbraw/zinc/16/79/78/556167978.db2.gz SLVLOQBFDSHBAD-HXUWFJFHSA-N 1 2 476.671 6.434 50 0 JKAALO CC(=O)N(c1nc(C[N@@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)cs1)c1ccc(C)cc1C ZINC000012975745 556168250 /nfs/dbraw/zinc/16/82/50/556168250.db2.gz FAKJTLGJDFFGDG-HXUWFJFHSA-N 1 2 476.671 6.434 50 0 JKAALO CC(=O)N(c1nc(C[N@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)cs1)c1ccc(C)cc1C ZINC000012975745 556168252 /nfs/dbraw/zinc/16/82/52/556168252.db2.gz FAKJTLGJDFFGDG-HXUWFJFHSA-N 1 2 476.671 6.434 50 0 JKAALO O=C(c1cccc2ccccc21)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Br)cc2)CC1 ZINC000025142762 556181863 /nfs/dbraw/zinc/18/18/63/556181863.db2.gz FFFFQBBEEOQIDX-MHZLTWQESA-N 1 2 485.425 6.150 50 0 JKAALO O=S(=O)(c1cccc2ccccc21)N1CC[NH+]([C@H](c2ccccc2)c2ccc(F)cc2)CC1 ZINC000025148049 556186820 /nfs/dbraw/zinc/18/68/20/556186820.db2.gz CKHVTFLVHRTAEW-HHHXNRCGSA-N 1 2 460.574 5.075 50 0 JKAALO Cc1ccc(N2C(=O)C[C@H](C(=O)Nc3cccc(Cn4cc[nH+]c4)c3)[C@H]2c2cccs2)cc1 ZINC000025178701 556202634 /nfs/dbraw/zinc/20/26/34/556202634.db2.gz XXCYYCFOKYREBU-DHLKQENFSA-N 1 2 456.571 5.034 50 0 JKAALO Cc1ccc(N2C(=O)C[C@H](C(=O)Nc3cccc(Cn4cc[nH+]c4)c3)[C@@H]2c2cccs2)cc1 ZINC000025178694 556202666 /nfs/dbraw/zinc/20/26/66/556202666.db2.gz XXCYYCFOKYREBU-WIOPSUGQSA-N 1 2 456.571 5.034 50 0 JKAALO Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)c3ccc(Br)cc3)cc2)[nH+]1 ZINC000017013277 556203097 /nfs/dbraw/zinc/20/30/97/556203097.db2.gz WFZMPJVRFOCLNC-UHFFFAOYSA-N 1 2 452.356 5.144 50 0 JKAALO Cc1cc(N2CCCCC2)nc(Nc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)[nH+]1 ZINC000017013314 556203500 /nfs/dbraw/zinc/20/35/00/556203500.db2.gz QKLMLTPGOHLSBF-UHFFFAOYSA-N 1 2 455.484 5.790 50 0 JKAALO Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)c3ccccc3Br)cc2)[nH+]1 ZINC000017013528 556203516 /nfs/dbraw/zinc/20/35/16/556203516.db2.gz ISYAAKNJLHXEMX-UHFFFAOYSA-N 1 2 452.356 5.144 50 0 JKAALO Cc1cc(N2CCCC2)nc(Nc2ccc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc2)[nH+]1 ZINC000017013805 556203800 /nfs/dbraw/zinc/20/38/00/556203800.db2.gz WPVRRGBJXAQDNL-UHFFFAOYSA-N 1 2 485.613 5.597 50 0 JKAALO Cc1cc(N2CCCCC2)nc(Nc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)[nH+]1 ZINC000017013870 556203919 /nfs/dbraw/zinc/20/39/19/556203919.db2.gz TXAHZHDXLMGGRJ-UHFFFAOYSA-N 1 2 473.602 5.473 50 0 JKAALO CCOC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000025227867 556205833 /nfs/dbraw/zinc/20/58/33/556205833.db2.gz LVUNZHOJGSYSJF-UHFFFAOYSA-N 1 2 469.006 5.318 50 0 JKAALO CCOC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000025227867 556205836 /nfs/dbraw/zinc/20/58/36/556205836.db2.gz LVUNZHOJGSYSJF-UHFFFAOYSA-N 1 2 469.006 5.318 50 0 JKAALO COc1ccc(NC(=O)c2c3ccccc3nc3c2C[N@H+](Cc2ccccc2)CC3)c(OC)c1 ZINC000025392835 556212722 /nfs/dbraw/zinc/21/27/22/556212722.db2.gz AYVPLULUJAHKKX-UHFFFAOYSA-N 1 2 453.542 5.063 50 0 JKAALO COc1ccc(NC(=O)c2c3ccccc3nc3c2C[N@@H+](Cc2ccccc2)CC3)c(OC)c1 ZINC000025392835 556212726 /nfs/dbraw/zinc/21/27/26/556212726.db2.gz AYVPLULUJAHKKX-UHFFFAOYSA-N 1 2 453.542 5.063 50 0 JKAALO COc1ccccc1-n1c[nH+]c2cc(Nc3nnc(-c4ccc(Cl)cc4)c4ccccc34)ccc21 ZINC000017146339 556226400 /nfs/dbraw/zinc/22/64/00/556226400.db2.gz ZOEIZHNKJMUPSW-UHFFFAOYSA-N 1 2 477.955 7.041 50 0 JKAALO CCOC(=O)c1sc2nc(C[NH+]3CCCCC3)nc(Oc3ccc(Cl)cc3Cl)c2c1C ZINC000013031382 556227762 /nfs/dbraw/zinc/22/77/62/556227762.db2.gz GQIHNMGJHBHGNH-UHFFFAOYSA-N 1 2 480.417 6.261 50 0 JKAALO Cc1ccc(NC(=O)[C@H](Sc2nnc(C[NH+]3CCCC3)n2Cc2ccccc2)c2ccccc2)cc1 ZINC000025747598 556231934 /nfs/dbraw/zinc/23/19/34/556231934.db2.gz YDQLCBQYWPIJAD-HHHXNRCGSA-N 1 2 497.668 5.703 50 0 JKAALO COc1ccc2c(c1)C1=C([C@H](c3ccc(Cl)cc3)O2)[C@H](c2ccc(F)cc2)N2NC=NC2=[NH+]1 ZINC000025783961 556235754 /nfs/dbraw/zinc/23/57/54/556235754.db2.gz NBAYWSXBWUEQIL-ZEQRLZLVSA-N 1 2 460.896 5.292 50 0 JKAALO CCC(CC)n1c(COc2ccccc2Cl)nnc1SCc1cn2cc(C)ccc2[nH+]1 ZINC000013038981 556238418 /nfs/dbraw/zinc/23/84/18/556238418.db2.gz BBYHDGVGVFKNSK-UHFFFAOYSA-N 1 2 456.015 6.120 50 0 JKAALO C[C@@H](Sc1nnc([C@@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1)c1nnc(-c2ccccc2)o1 ZINC000026053550 556240167 /nfs/dbraw/zinc/24/01/67/556240167.db2.gz JBZCSSCULROSFK-QZTJIDSGSA-N 1 2 478.597 5.857 50 0 JKAALO C[C@H](Sc1nnc([C@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1)c1nnc(-c2ccccc2)o1 ZINC000026053565 556240519 /nfs/dbraw/zinc/24/05/19/556240519.db2.gz JBZCSSCULROSFK-ROUUACIJSA-N 1 2 478.597 5.857 50 0 JKAALO Cc1cc(C)cc(NC(=O)[C@@H](c2ccccc2)[NH+]2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1 ZINC000013039951 556241912 /nfs/dbraw/zinc/24/19/12/556241912.db2.gz RROQNKINBJUKIT-XMMPIXPASA-N 1 2 468.523 5.219 50 0 JKAALO Cc1ccccc1N1CC[NH+](CC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)CC1 ZINC000013057453 556252279 /nfs/dbraw/zinc/25/22/79/556252279.db2.gz XOWXZSNVNXVYMU-UHFFFAOYSA-N 1 2 452.023 5.560 50 0 JKAALO COc1cc(C(=O)Nc2nc3c(s2)C[N@H+](Cc2ccccc2)CC3)cc(Cl)c1OC(C)C ZINC000013058076 556253156 /nfs/dbraw/zinc/25/31/56/556253156.db2.gz JDENKACXSPITJR-UHFFFAOYSA-N 1 2 472.010 5.403 50 0 JKAALO COc1cc(C(=O)Nc2nc3c(s2)C[N@@H+](Cc2ccccc2)CC3)cc(Cl)c1OC(C)C ZINC000013058076 556253162 /nfs/dbraw/zinc/25/31/62/556253162.db2.gz JDENKACXSPITJR-UHFFFAOYSA-N 1 2 472.010 5.403 50 0 JKAALO CCC(C)(C)C1CCC2(CC1)NC(=O)N(C[N@@H+]1CCC[C@@H](c3nc4ccccc4s3)C1)C2=O ZINC000013062135 556257242 /nfs/dbraw/zinc/25/72/42/556257242.db2.gz BLDJLVGQWZBAAV-GDZHNBNXSA-N 1 2 468.667 5.350 50 0 JKAALO CCC(C)(C)C1CCC2(CC1)NC(=O)N(C[N@H+]1CCC[C@@H](c3nc4ccccc4s3)C1)C2=O ZINC000013062135 556257244 /nfs/dbraw/zinc/25/72/44/556257244.db2.gz BLDJLVGQWZBAAV-GDZHNBNXSA-N 1 2 468.667 5.350 50 0 JKAALO Cc1ccccc1N1CC[NH+](CC(=O)N2N=C(c3ccc4ccccc4c3)C[C@@H]2c2ccccc2)CC1 ZINC000013068934 556265298 /nfs/dbraw/zinc/26/52/98/556265298.db2.gz MISUNEJZMYZEKP-WJOKGBTCSA-N 1 2 488.635 5.648 50 0 JKAALO Cc1ccc(C[N@H+](C)Cn2nc(-c3ccncc3)n(-c3cccc(Cl)c3C)c2=S)cc1 ZINC000013070132 556267082 /nfs/dbraw/zinc/26/70/82/556267082.db2.gz FDIIGIOFXKVPEY-UHFFFAOYSA-N 1 2 450.011 5.825 50 0 JKAALO Cc1ccc(C[N@@H+](C)Cn2nc(-c3ccncc3)n(-c3cccc(Cl)c3C)c2=S)cc1 ZINC000013070132 556267086 /nfs/dbraw/zinc/26/70/86/556267086.db2.gz FDIIGIOFXKVPEY-UHFFFAOYSA-N 1 2 450.011 5.825 50 0 JKAALO Cc1cccc(-c2nn(C[N@@H+]3CCC[C@@H]3c3ccc4c(c3)OCCO4)c(=S)n2-c2ccccc2)c1 ZINC000013070074 556267149 /nfs/dbraw/zinc/26/71/49/556267149.db2.gz OWBCKNBRZXXDSB-XMMPIXPASA-N 1 2 484.625 5.945 50 0 JKAALO Cc1cccc(-c2nn(C[N@H+]3CCC[C@@H]3c3ccc4c(c3)OCCO4)c(=S)n2-c2ccccc2)c1 ZINC000013070074 556267152 /nfs/dbraw/zinc/26/71/52/556267152.db2.gz OWBCKNBRZXXDSB-XMMPIXPASA-N 1 2 484.625 5.945 50 0 JKAALO Cc1ccccc1-n1c(=S)n(C[N@@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)nc1-c1cccnc1 ZINC000013071759 556270188 /nfs/dbraw/zinc/27/01/88/556270188.db2.gz AYWNLQCUSFTHAW-OAQYLSRUSA-N 1 2 498.681 6.221 50 0 JKAALO Cc1ccccc1-n1c(=S)n(C[N@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)nc1-c1cccnc1 ZINC000013071759 556270190 /nfs/dbraw/zinc/27/01/90/556270190.db2.gz AYWNLQCUSFTHAW-OAQYLSRUSA-N 1 2 498.681 6.221 50 0 JKAALO COc1ccc(C[N@H+](C)Cn2nc(-c3cccc(OC)c3)n(-c3ccc(Cl)cc3)c2=S)cc1 ZINC000013072653 556271581 /nfs/dbraw/zinc/27/15/81/556271581.db2.gz SPYCWDXPUPBIHM-UHFFFAOYSA-N 1 2 481.021 5.830 50 0 JKAALO COc1ccc(C[N@@H+](C)Cn2nc(-c3cccc(OC)c3)n(-c3ccc(Cl)cc3)c2=S)cc1 ZINC000013072653 556271584 /nfs/dbraw/zinc/27/15/84/556271584.db2.gz SPYCWDXPUPBIHM-UHFFFAOYSA-N 1 2 481.021 5.830 50 0 JKAALO Cc1ccc(-n2c(=S)n(C[N@@H+]3CCC[C@H]3c3cccs3)nc2-c2ccc(Cl)cc2)cc1 ZINC000013073159 556272482 /nfs/dbraw/zinc/27/24/82/556272482.db2.gz VTWVDTGGNPDWRG-NRFANRHFSA-N 1 2 467.063 6.888 50 0 JKAALO Cc1ccc(-n2c(=S)n(C[N@H+]3CCC[C@H]3c3cccs3)nc2-c2ccc(Cl)cc2)cc1 ZINC000013073159 556272484 /nfs/dbraw/zinc/27/24/84/556272484.db2.gz VTWVDTGGNPDWRG-NRFANRHFSA-N 1 2 467.063 6.888 50 0 JKAALO Cc1ccccc1[C@@H](C)NC(=O)CSc1nnc([C@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1 ZINC000013075504 556277111 /nfs/dbraw/zinc/27/71/11/556277111.db2.gz IBSZBADLRHMFOT-UXHICEINSA-N 1 2 481.641 5.231 50 0 JKAALO CC[C@H](NC(=O)CSc1nnc([C@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1)c1ccc(C)cc1 ZINC000013075519 556277146 /nfs/dbraw/zinc/27/71/46/556277146.db2.gz IJUWKYKHJKALRN-RDPSFJRHSA-N 1 2 495.668 5.621 50 0 JKAALO CCc1ccc(C[N@H+](C)Cn2nc(-c3ccc(Cl)cc3)n(C[C@H]3CCCO3)c2=S)cc1 ZINC000013097941 556295849 /nfs/dbraw/zinc/29/58/49/556295849.db2.gz SKMPWRWYWPVGLA-JOCHJYFZSA-N 1 2 457.043 5.565 50 0 JKAALO CCc1ccc(C[N@@H+](C)Cn2nc(-c3ccc(Cl)cc3)n(C[C@H]3CCCO3)c2=S)cc1 ZINC000013097941 556295854 /nfs/dbraw/zinc/29/58/54/556295854.db2.gz SKMPWRWYWPVGLA-JOCHJYFZSA-N 1 2 457.043 5.565 50 0 JKAALO COc1ccc(C[N@H+](C)Cn2nc(-c3ccc(OC)c(OC)c3)n(C3CCCCC3)c2=S)cc1 ZINC000013098081 556296464 /nfs/dbraw/zinc/29/64/64/556296464.db2.gz COGQZARKXGJFMC-UHFFFAOYSA-N 1 2 482.650 5.702 50 0 JKAALO COc1ccc(C[N@@H+](C)Cn2nc(-c3ccc(OC)c(OC)c3)n(C3CCCCC3)c2=S)cc1 ZINC000013098081 556296468 /nfs/dbraw/zinc/29/64/68/556296468.db2.gz COGQZARKXGJFMC-UHFFFAOYSA-N 1 2 482.650 5.702 50 0 JKAALO Cc1c(=O)c2cccc(C(=O)N[C@H](c3[nH+]ccn3C)c3cccc(F)c3)c2oc1-c1ccccc1 ZINC000018236210 556313972 /nfs/dbraw/zinc/31/39/72/556313972.db2.gz DUNJBDPQNGSDKW-QHCPKHFHSA-N 1 2 467.500 5.160 50 0 JKAALO C[C@H](c1nnc(SCc2ccc(OC(F)(F)F)cc2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000028096779 556316115 /nfs/dbraw/zinc/31/61/15/556316115.db2.gz YRBFNRDXKDWHKG-CYBMUJFWSA-N 1 2 456.921 5.734 50 0 JKAALO Cc1cc2oc(C(=O)NC[C@H](c3ccccc3Cl)[NH+]3CCCCC3)cc(=O)c2cc1Cl ZINC000028288921 556327988 /nfs/dbraw/zinc/32/79/88/556327988.db2.gz SCYCEOOQSQTWDW-HXUWFJFHSA-N 1 2 459.373 5.365 50 0 JKAALO COc1ccc(OC)c([C@@H]2Nc3[nH+]c4ccccc4n3C(C)=C2C(=O)Nc2ccc(C)cc2C)c1 ZINC000013124568 556340073 /nfs/dbraw/zinc/34/00/73/556340073.db2.gz OPVSAEQTOOVKEQ-SANMLTNESA-N 1 2 468.557 5.707 50 0 JKAALO Cc1nn(Cc2ccccc2Cl)c(C)c1C[N@H+](C)Cc1nc(-c2ccc(Cl)cc2)no1 ZINC000028730253 556340759 /nfs/dbraw/zinc/34/07/59/556340759.db2.gz CSBZENINQQLRRL-UHFFFAOYSA-N 1 2 456.377 5.537 50 0 JKAALO Cc1nn(Cc2ccccc2Cl)c(C)c1C[N@@H+](C)Cc1nc(-c2ccc(Cl)cc2)no1 ZINC000028730253 556340761 /nfs/dbraw/zinc/34/07/61/556340761.db2.gz CSBZENINQQLRRL-UHFFFAOYSA-N 1 2 456.377 5.537 50 0 JKAALO COc1ccc(CN2CCC[N@H+](Cc3ccc(OC)cc3)C2c2c(OC)ccc3ccccc32)cc1 ZINC000019330477 556342228 /nfs/dbraw/zinc/34/22/28/556342228.db2.gz XMAYGUKDHQMRAX-UHFFFAOYSA-N 1 2 482.624 6.272 50 0 JKAALO COc1ccc(CN2CCC[N@@H+](Cc3ccc(OC)cc3)C2c2c(OC)ccc3ccccc32)cc1 ZINC000019330477 556342230 /nfs/dbraw/zinc/34/22/30/556342230.db2.gz XMAYGUKDHQMRAX-UHFFFAOYSA-N 1 2 482.624 6.272 50 0 JKAALO CC(C)c1ccc([C@@]2(C)NC(=O)N(C[NH+]3CCC(c4nc5ccccc5s4)CC3)C2=O)cc1 ZINC000013128868 556349175 /nfs/dbraw/zinc/34/91/75/556349175.db2.gz PCSXDLZSQZIRJZ-AREMUKBSSA-N 1 2 462.619 5.024 50 0 JKAALO Cc1c(C(=O)N2CC[NH+](Cc3ccc(-c4ccccc4Cl)s3)CC2)[nH]c2c1C(=O)CCC2 ZINC000029255576 556349499 /nfs/dbraw/zinc/34/94/99/556349499.db2.gz SIKVVBKNLXFRNU-UHFFFAOYSA-N 1 2 468.022 5.182 50 0 JKAALO O=C(Nc1nc(C[NH+]2CCCCC2)cs1)c1sc(-c2ccco2)nc1-c1ccccc1 ZINC000029609131 556353786 /nfs/dbraw/zinc/35/37/86/556353786.db2.gz SHXCLICKADGUTK-UHFFFAOYSA-N 1 2 450.589 5.765 50 0 JKAALO O=S(=O)(NC[C@@H]([NH2+]Cc1ccc(Cl)cc1Cl)c1ccccc1)c1ccc(Cl)s1 ZINC000013129817 556354037 /nfs/dbraw/zinc/35/40/37/556354037.db2.gz WPZYXDNKEHFRDO-QGZVFWFLSA-N 1 2 475.850 5.518 50 0 JKAALO O=S(=O)(NC[C@H]([NH2+]Cc1ccc(Cl)cc1Cl)c1ccccc1)c1ccc(Cl)s1 ZINC000013129816 556354050 /nfs/dbraw/zinc/35/40/50/556354050.db2.gz WPZYXDNKEHFRDO-KRWDZBQOSA-N 1 2 475.850 5.518 50 0 JKAALO Cc1ccc(-c2cc(C(=O)N[C@H](c3[nH+]ccn3C)c3ccccc3F)c3cnn(C(C)C)c3n2)s1 ZINC000030000325 556362169 /nfs/dbraw/zinc/36/21/69/556362169.db2.gz JZQGYQWWAZKBPA-QHCPKHFHSA-N 1 2 488.592 5.441 50 0 JKAALO CCCCOc1ccc(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2cccc(Cl)c2)cc1 ZINC000019732698 556362986 /nfs/dbraw/zinc/36/29/86/556362986.db2.gz ZRGRHAVWRIADIQ-MUUNZHRXSA-N 1 2 466.021 6.684 50 0 JKAALO CCCCOc1ccc(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2cccc(Cl)c2)cc1 ZINC000019732698 556362989 /nfs/dbraw/zinc/36/29/89/556362989.db2.gz ZRGRHAVWRIADIQ-MUUNZHRXSA-N 1 2 466.021 6.684 50 0 JKAALO COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)[N@H+](Cc1cccc(Br)c1)CC2 ZINC000019732437 556363030 /nfs/dbraw/zinc/36/30/30/556363030.db2.gz IFKCDDVAEHMKOW-DEOSSOPVSA-N 1 2 472.810 6.267 50 0 JKAALO COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)[N@@H+](Cc1cccc(Br)c1)CC2 ZINC000019732437 556363033 /nfs/dbraw/zinc/36/30/33/556363033.db2.gz IFKCDDVAEHMKOW-DEOSSOPVSA-N 1 2 472.810 6.267 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)[N@H+](Cc1cc(OC)c(OC)c(OC)c1)CC2 ZINC000019732516 556363221 /nfs/dbraw/zinc/36/32/21/556363221.db2.gz HYQRWCLPYGXIEP-AREMUKBSSA-N 1 2 483.992 5.531 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)[N@@H+](Cc1cc(OC)c(OC)c(OC)c1)CC2 ZINC000019732516 556363227 /nfs/dbraw/zinc/36/32/27/556363227.db2.gz HYQRWCLPYGXIEP-AREMUKBSSA-N 1 2 483.992 5.531 50 0 JKAALO Nc1nc(SCc2ccc(Cl)cc2)nc2sc3c(c21)CC[N@H+](Cc1ccccc1)C3 ZINC000019792532 556371384 /nfs/dbraw/zinc/37/13/84/556371384.db2.gz ALOSHRNXADIXDN-UHFFFAOYSA-N 1 2 453.036 5.778 50 0 JKAALO Nc1nc(SCc2ccc(Cl)cc2)nc2sc3c(c21)CC[N@@H+](Cc1ccccc1)C3 ZINC000019792532 556371388 /nfs/dbraw/zinc/37/13/88/556371388.db2.gz ALOSHRNXADIXDN-UHFFFAOYSA-N 1 2 453.036 5.778 50 0 JKAALO Cc1ccc2c(=O)c(C[NH+]3CCN(C(c4ccccc4)c4ccccc4)CC3)c(C)[nH]c2c1C ZINC000019793703 556373010 /nfs/dbraw/zinc/37/30/10/556373010.db2.gz MKGYRIITFVPHRU-UHFFFAOYSA-N 1 2 451.614 5.361 50 0 JKAALO O=C(Cc1ccccc1)c1ccccc1C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019811200 556381816 /nfs/dbraw/zinc/38/18/16/556381816.db2.gz LEUCRHXCHYJIEX-UHFFFAOYSA-N 1 2 474.604 5.659 50 0 JKAALO COc1cc(CN(Cc2ccco2)c2[nH+]cnc3c2cnn3-c2cc(C)cc(C)c2)cc(OC)c1OC ZINC000032620491 556451407 /nfs/dbraw/zinc/45/14/07/556451407.db2.gz BAHYBUZARREAGR-UHFFFAOYSA-N 1 2 499.571 5.258 50 0 JKAALO CCC[N@H+](CC(=O)N[C@@H](c1ccccc1)c1ccc(Cl)cc1)Cc1nnc(-c2ccco2)o1 ZINC000032738498 556478607 /nfs/dbraw/zinc/47/86/07/556478607.db2.gz JAVOPWVSWNIRJQ-DEOSSOPVSA-N 1 2 464.953 5.101 50 0 JKAALO CCC[N@@H+](CC(=O)N[C@@H](c1ccccc1)c1ccc(Cl)cc1)Cc1nnc(-c2ccco2)o1 ZINC000032738498 556478610 /nfs/dbraw/zinc/47/86/10/556478610.db2.gz JAVOPWVSWNIRJQ-DEOSSOPVSA-N 1 2 464.953 5.101 50 0 JKAALO Cc1ccc(F)cc1NC(=O)Cn1c(C[NH+]2CCCCC2)nc2scc(-c3cccs3)c2c1=O ZINC000032747340 556484084 /nfs/dbraw/zinc/48/40/84/556484084.db2.gz ALVCSUVVGPKAJU-UHFFFAOYSA-N 1 2 496.633 5.259 50 0 JKAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1ccc(Oc2cccc(Br)c2)nc1)c1ccc(F)cc1 ZINC000032926180 556543293 /nfs/dbraw/zinc/54/32/93/556543293.db2.gz PQTDZFGNMHGZLF-NRFANRHFSA-N 1 2 481.325 5.028 50 0 JKAALO CCn1c2ccccc2[nH+]c1CCc1ccc(NC(=O)c2cc(-c3ccncc3)nc3ccccc32)cc1 ZINC000032960797 556577202 /nfs/dbraw/zinc/57/72/02/556577202.db2.gz GSFVPKUCJADMET-UHFFFAOYSA-N 1 2 497.602 6.704 50 0 JKAALO COc1cc(OC)cc(C(=O)Nc2ccc(Cl)c(-c3[nH]c4ccc(N(C)C)cc4[nH+]3)c2)c1 ZINC000040917821 563156043 /nfs/dbraw/zinc/15/60/43/563156043.db2.gz UBHJFPVTEATUFS-UHFFFAOYSA-N 1 2 450.926 5.219 50 0 JKAALO Cc1sc(NC(=O)c2ccco2)c([C@H](c2cccnc2)[NH+]2CCN(c3ccccc3)CC2)c1C ZINC000054072970 569589128 /nfs/dbraw/zinc/58/91/28/569589128.db2.gz PSNRECAJSALLGX-VWLOTQADSA-N 1 2 472.614 5.517 50 0 JKAALO COc1cc(CNc2[nH+]c3ccccc3n2Cc2ccc(Cl)c(Cl)c2)cc(OC)c1OC ZINC000008430650 569589444 /nfs/dbraw/zinc/58/94/44/569589444.db2.gz QFWGQYPUUBICKG-UHFFFAOYSA-N 1 2 472.372 6.029 50 0 JKAALO Cc1oc2cc(OCC[NH+]3CCN(c4cccc(Cl)c4)CC3)ccc2c(=O)c1-c1ccccc1 ZINC000054307035 569589679 /nfs/dbraw/zinc/58/96/79/569589679.db2.gz OCLDCRQIJIZMKC-UHFFFAOYSA-N 1 2 474.988 5.623 50 0 JKAALO COc1ccc(Cl)cc1C[NH+]1CCN(c2ncnc3scc(-c4ccccc4)c32)CC1 ZINC000054290436 569589709 /nfs/dbraw/zinc/58/97/09/569589709.db2.gz KVPQLZHUKLZGEZ-UHFFFAOYSA-N 1 2 450.995 5.343 50 0 JKAALO O=C(C[NH+]1CCCCC1)Nc1sc2c(c1C(=O)c1ccc(Br)cc1)CCCC2 ZINC000008445911 569590635 /nfs/dbraw/zinc/59/06/35/569590635.db2.gz NPGFEYWEEVGZGY-UHFFFAOYSA-N 1 2 461.425 5.045 50 0 JKAALO O=C(c1cc(-c2cccnc2)nc2ccc(Cl)cc21)N1CC[NH+](/C=C/c2ccccc2)CC1 ZINC000055057255 569590778 /nfs/dbraw/zinc/59/07/78/569590778.db2.gz BTLGRWUFHXDXGT-ZRDIBKRKSA-N 1 2 454.961 5.379 50 0 JKAALO C[N@H+](Cc1nccs1)Cc1ccc(OC[C@@H]2CCCN(C(=O)/C=C/c3cccs3)C2)cc1 ZINC000055100512 569590857 /nfs/dbraw/zinc/59/08/57/569590857.db2.gz VOAJCTAYMDMIHZ-RQWLHQTBSA-N 1 2 467.660 5.167 50 0 JKAALO C[N@@H+](Cc1nccs1)Cc1ccc(OC[C@@H]2CCCN(C(=O)/C=C/c3cccs3)C2)cc1 ZINC000055100512 569590858 /nfs/dbraw/zinc/59/08/58/569590858.db2.gz VOAJCTAYMDMIHZ-RQWLHQTBSA-N 1 2 467.660 5.167 50 0 JKAALO COc1cc(C[N@@H+]2CCOc3c(cc(-c4cnc5ccccc5c4)cc3OC)C2)cc(OC)c1 ZINC000055168870 569591046 /nfs/dbraw/zinc/59/10/46/569591046.db2.gz NSQVOEHXPPHALJ-UHFFFAOYSA-N 1 2 456.542 5.322 50 0 JKAALO COc1cc(C[N@H+]2CCOc3c(cc(-c4cnc5ccccc5c4)cc3OC)C2)cc(OC)c1 ZINC000055168870 569591048 /nfs/dbraw/zinc/59/10/48/569591048.db2.gz NSQVOEHXPPHALJ-UHFFFAOYSA-N 1 2 456.542 5.322 50 0 JKAALO C[NH+]1CCN(C(=O)c2c(NC(=O)c3ccc(Cl)cc3)sc3c2CC[C@H](C(C)(C)C)C3)CC1 ZINC000055480112 569591976 /nfs/dbraw/zinc/59/19/76/569591976.db2.gz NFJHAZBTWLLURY-KRWDZBQOSA-N 1 2 474.070 5.192 50 0 JKAALO COc1cccc(C[N@@H+](C)Cc2nnc(SCc3cccc(Cl)c3)n2-c2cccc(OC)c2)c1 ZINC000055576303 569592245 /nfs/dbraw/zinc/59/22/45/569592245.db2.gz ZTRPFCVJEKWRAH-UHFFFAOYSA-N 1 2 495.048 5.862 50 0 JKAALO COc1cccc(C[N@H+](C)Cc2nnc(SCc3cccc(Cl)c3)n2-c2cccc(OC)c2)c1 ZINC000055576303 569592246 /nfs/dbraw/zinc/59/22/46/569592246.db2.gz ZTRPFCVJEKWRAH-UHFFFAOYSA-N 1 2 495.048 5.862 50 0 JKAALO O=C(Nc1ccc(F)cc1)[C@H](c1ccccc1)[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000057406381 569599663 /nfs/dbraw/zinc/59/96/63/569599663.db2.gz IQRQCAXKQMAPIS-QHCPKHFHSA-N 1 2 457.471 5.347 50 0 JKAALO COc1cccc(NC(=O)[C@H](Sc2nnc(C[NH+]3CCCC3)n2-c2ccccc2)c2ccccc2)c1 ZINC000008725929 569600505 /nfs/dbraw/zinc/60/05/05/569600505.db2.gz DYAJJKNDMBKHIG-AREMUKBSSA-N 1 2 499.640 5.344 50 0 JKAALO CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc([C@@H](C)[NH+](C)C)n2-c2ccc(Cl)cc2)c1C ZINC000008725883 569600565 /nfs/dbraw/zinc/60/05/65/569600565.db2.gz SMCFCGXXXPTBLF-ZBFHGGJFSA-N 1 2 474.030 5.054 50 0 JKAALO COc1ccc(Sc2[nH+]cnc3c2c(-c2ccccc2)c(-c2ccccc2)n3Cc2ccccc2)cc1 ZINC000008733594 569601675 /nfs/dbraw/zinc/60/16/75/569601675.db2.gz KQLSZEHSNSTSHX-UHFFFAOYSA-N 1 2 499.639 7.973 50 0 JKAALO CCn1c2ccccc2c2sc(C(=O)N3CCC[N@H+](Cc4cc(C)ccc4C)C3)cc2c1=O ZINC000058056745 569601935 /nfs/dbraw/zinc/60/19/35/569601935.db2.gz ZBPNDDKJDIKGGJ-UHFFFAOYSA-N 1 2 459.615 5.159 50 0 JKAALO CCn1c2ccccc2c2sc(C(=O)N3CCC[N@@H+](Cc4cc(C)ccc4C)C3)cc2c1=O ZINC000058056745 569601936 /nfs/dbraw/zinc/60/19/36/569601936.db2.gz ZBPNDDKJDIKGGJ-UHFFFAOYSA-N 1 2 459.615 5.159 50 0 JKAALO Cn1c(-c2ccc(Cl)cc2)nn(C[N@@H+]2CCC[C@@H](c3nc(-c4ccc(F)cc4)no3)C2)c1=S ZINC000062591895 569612444 /nfs/dbraw/zinc/61/24/44/569612444.db2.gz URHYDBHSHAEUDW-QGZVFWFLSA-N 1 2 484.988 5.298 50 0 JKAALO Cn1c(-c2ccc(Cl)cc2)nn(C[N@H+]2CCC[C@@H](c3nc(-c4ccc(F)cc4)no3)C2)c1=S ZINC000062591895 569612445 /nfs/dbraw/zinc/61/24/45/569612445.db2.gz URHYDBHSHAEUDW-QGZVFWFLSA-N 1 2 484.988 5.298 50 0 JKAALO CC(=O)N(c1nc(CN2CCN(c3cc(C)[nH+]c(C(C)C)n3)CC2)cs1)c1ccc(Cl)cc1 ZINC000062640153 569614057 /nfs/dbraw/zinc/61/40/57/569614057.db2.gz CAPKMKBMEOTJBA-UHFFFAOYSA-N 1 2 485.057 5.025 50 0 JKAALO Cc1ccc(CN2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)c3ccc[nH+]c32)cc1 ZINC000033019556 569618586 /nfs/dbraw/zinc/61/85/86/569618586.db2.gz SYJNJQTXZGRMEE-UHFFFAOYSA-N 1 2 461.631 5.653 50 0 JKAALO COc1ccc(-c2ocnc2C(=O)Nc2ccccc2CCc2[nH]c3ccccc3[nH+]2)cc1OC ZINC000033019886 569618743 /nfs/dbraw/zinc/61/87/43/569618743.db2.gz ZLCNFECBLIVGBM-UHFFFAOYSA-N 1 2 468.513 5.273 50 0 JKAALO CCCn1c(CCc2ccccc2NC(=O)c2ncoc2-c2cccc(C)c2)[nH+]c2ccccc21 ZINC000033019772 569618783 /nfs/dbraw/zinc/61/87/83/569618783.db2.gz XXRFWZXDFGALDQ-UHFFFAOYSA-N 1 2 464.569 6.447 50 0 JKAALO Cc1ccccc1CSCc1ccc(C(=O)Nc2ccc3c(c2)[nH+]c(CCc2ccccc2)n3C)o1 ZINC000033020599 569618864 /nfs/dbraw/zinc/61/88/64/569618864.db2.gz FUYGHIQCFBQNDB-UHFFFAOYSA-N 1 2 495.648 6.946 50 0 JKAALO COc1ccc(-c2cc(C(=O)N3CC[NH+](C/C=C\c4ccccc4)CC3)c3ccccc3n2)cc1OC ZINC000033290997 569622213 /nfs/dbraw/zinc/62/22/13/569622213.db2.gz CERIVCWWZWMDNK-FLIBITNWSA-N 1 2 493.607 5.390 50 0 JKAALO COc1cccc(NC(=O)Nc2ccc(Nc3cc(Nc4ccc(C)cc4)[nH+]c(C)n3)cc2)c1 ZINC000033318600 569623205 /nfs/dbraw/zinc/62/32/05/569623205.db2.gz MGMWOCWQUDFMRI-UHFFFAOYSA-N 1 2 454.534 6.233 50 0 JKAALO COc1cccc(NC(=O)Nc2ccc(Nc3cc(Nc4ccc(C)cc4)nc(C)[nH+]3)cc2)c1 ZINC000033318600 569623207 /nfs/dbraw/zinc/62/32/07/569623207.db2.gz MGMWOCWQUDFMRI-UHFFFAOYSA-N 1 2 454.534 6.233 50 0 JKAALO COc1ccc(OC)c(NC(=O)Nc2ccc(Nc3cc(Nc4ccc(C)cc4)[nH+]c(C)n3)cc2)c1 ZINC000033318603 569623329 /nfs/dbraw/zinc/62/33/29/569623329.db2.gz GYWWKBUJJBPOKC-UHFFFAOYSA-N 1 2 484.560 6.242 50 0 JKAALO COc1ccc(OC)c(NC(=O)Nc2ccc(Nc3cc(Nc4ccc(C)cc4)nc(C)[nH+]3)cc2)c1 ZINC000033318603 569623331 /nfs/dbraw/zinc/62/33/31/569623331.db2.gz GYWWKBUJJBPOKC-UHFFFAOYSA-N 1 2 484.560 6.242 50 0 JKAALO CCN(CC)c1cc(Nc2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc2)nc(C)[nH+]1 ZINC000033324516 569623629 /nfs/dbraw/zinc/62/36/29/569623629.db2.gz LNUPEYGJRUDQHN-UHFFFAOYSA-N 1 2 453.612 5.101 50 0 JKAALO Cc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(NC4CCCCC4)[nH+]c(C)n3)cc2)cc1 ZINC000033326888 569624109 /nfs/dbraw/zinc/62/41/09/569624109.db2.gz PMPWAOVDSAFHDD-UHFFFAOYSA-N 1 2 451.596 5.382 50 0 JKAALO CCc1ccc(-c2nc3sc(N4CC[NH+](Cc5cccnc5)CC4)nn3c2NC2CCCC2)cc1 ZINC000064746729 569625562 /nfs/dbraw/zinc/62/55/62/569625562.db2.gz HTFUWVCYILRKDM-UHFFFAOYSA-N 1 2 487.677 5.092 50 0 JKAALO Fc1ccc(-c2nc3sc(N4CC[NH+](Cc5ccccc5F)CC4)nn3c2NC2CCCC2)cc1 ZINC000064746730 569625609 /nfs/dbraw/zinc/62/56/09/569625609.db2.gz YKBZQLNOEGNJPY-UHFFFAOYSA-N 1 2 494.615 5.413 50 0 JKAALO Cc1cc([C@H](Nc2cccc[nH+]2)c2cccc(Br)c2)c(NC(=O)c2ccco2)s1 ZINC000064790070 569628629 /nfs/dbraw/zinc/62/86/29/569628629.db2.gz SATLNGXREYTXQX-HXUWFJFHSA-N 1 2 468.376 6.261 50 0 JKAALO Cc1ccc(Nc2nc(N3CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)cc(C)[nH+]2)cc1 ZINC000064800311 569631248 /nfs/dbraw/zinc/63/12/48/569631248.db2.gz WIZUSSDZQTWALH-UHFFFAOYSA-N 1 2 470.499 5.210 50 0 JKAALO CCNc1nc(Nc2ccc(NS(=O)(=O)c3ccc(-c4csc(C)n4)s3)cc2)cc(C)[nH+]1 ZINC000064801772 569631607 /nfs/dbraw/zinc/63/16/07/569631607.db2.gz XIRFDMIWQGAAFL-UHFFFAOYSA-N 1 2 486.648 5.255 50 0 JKAALO O=C1CC[N@H+](Cc2ccccc2)C[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000034580540 569640287 /nfs/dbraw/zinc/64/02/87/569640287.db2.gz XKHKBVKPGDXSPY-HHHXNRCGSA-N 1 2 461.605 6.086 50 0 JKAALO O=C1CC[N@@H+](Cc2ccccc2)C[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000034580540 569640288 /nfs/dbraw/zinc/64/02/88/569640288.db2.gz XKHKBVKPGDXSPY-HHHXNRCGSA-N 1 2 461.605 6.086 50 0 JKAALO Cc1cccc(N2CC[NH+](Cc3ccc(C(=O)NCc4cccc(C(F)(F)F)c4)o3)CC2)c1C ZINC000034684881 569644902 /nfs/dbraw/zinc/64/49/02/569644902.db2.gz TXDLYWFKLLMIIL-UHFFFAOYSA-N 1 2 471.523 5.167 50 0 JKAALO Cc1cc(O[C@@H](CC[NH+]2CCN(Cc3ccccc3)CC2)c2ccccc2F)ccc1C(C)C ZINC000034740098 569655054 /nfs/dbraw/zinc/65/50/54/569655054.db2.gz RYXFWQBYJFEHMO-PMERELPUSA-N 1 2 460.637 6.586 50 0 JKAALO Cc1ccsc1C[N@@H+]1CCc2nc(N3CCCCC3)nc(Oc3ccc(F)cc3F)c2C1 ZINC000034755586 569655891 /nfs/dbraw/zinc/65/58/91/569655891.db2.gz OCTTWKDABPSKBE-UHFFFAOYSA-N 1 2 456.562 5.466 50 0 JKAALO Cc1ccsc1C[N@H+]1CCc2nc(N3CCCCC3)nc(Oc3ccc(F)cc3F)c2C1 ZINC000034755586 569655892 /nfs/dbraw/zinc/65/58/92/569655892.db2.gz OCTTWKDABPSKBE-UHFFFAOYSA-N 1 2 456.562 5.466 50 0 JKAALO COc1ccccc1Oc1nc(N2CCCCC2)nc2c1C[N@H+](Cc1ccc(C(F)(F)F)cc1)CC2 ZINC000034755600 569655914 /nfs/dbraw/zinc/65/59/14/569655914.db2.gz SESKKTWFOGFKJB-UHFFFAOYSA-N 1 2 498.549 5.845 50 0 JKAALO COc1ccccc1Oc1nc(N2CCCCC2)nc2c1C[N@@H+](Cc1ccc(C(F)(F)F)cc1)CC2 ZINC000034755600 569655915 /nfs/dbraw/zinc/65/59/15/569655915.db2.gz SESKKTWFOGFKJB-UHFFFAOYSA-N 1 2 498.549 5.845 50 0 JKAALO CC1CCN(c2nc3c(c(Oc4ccc(F)cc4F)n2)C[N@H+](Cc2cccs2)CC3)CC1 ZINC000034755590 569655918 /nfs/dbraw/zinc/65/59/18/569655918.db2.gz INNHZTFXUVHJOP-UHFFFAOYSA-N 1 2 456.562 5.403 50 0 JKAALO CC1CCN(c2nc3c(c(Oc4ccc(F)cc4F)n2)C[N@@H+](Cc2cccs2)CC3)CC1 ZINC000034755590 569655919 /nfs/dbraw/zinc/65/59/19/569655919.db2.gz INNHZTFXUVHJOP-UHFFFAOYSA-N 1 2 456.562 5.403 50 0 JKAALO COc1ccccc1Oc1nc(N2CCC(C)CC2)nc2c1C[N@H+](Cc1cccc(C)c1)CC2 ZINC000034755895 569656166 /nfs/dbraw/zinc/65/61/66/569656166.db2.gz SEYFMQZDIPNKOD-UHFFFAOYSA-N 1 2 458.606 5.381 50 0 JKAALO COc1ccccc1Oc1nc(N2CCC(C)CC2)nc2c1C[N@@H+](Cc1cccc(C)c1)CC2 ZINC000034755895 569656167 /nfs/dbraw/zinc/65/61/67/569656167.db2.gz SEYFMQZDIPNKOD-UHFFFAOYSA-N 1 2 458.606 5.381 50 0 JKAALO COc1cc(C[N@@H+]2CCc3nc(N4CCC(C)CC4)nc(Oc4cccc(C)c4)c3C2)ccc1O ZINC000034755952 569656368 /nfs/dbraw/zinc/65/63/68/569656368.db2.gz NSVRJWMJNVTZRG-UHFFFAOYSA-N 1 2 474.605 5.086 50 0 JKAALO COc1cc(C[N@H+]2CCc3nc(N4CCC(C)CC4)nc(Oc4cccc(C)c4)c3C2)ccc1O ZINC000034755952 569656369 /nfs/dbraw/zinc/65/63/69/569656369.db2.gz NSVRJWMJNVTZRG-UHFFFAOYSA-N 1 2 474.605 5.086 50 0 JKAALO COc1ccccc1-n1nc(CN(C(=O)C(C)(C)C)C(C)C)c2c1CC[N@H+](Cc1ccccc1F)C2 ZINC000034768834 569658869 /nfs/dbraw/zinc/65/88/69/569658869.db2.gz SPLKSGLQAVZTQN-UHFFFAOYSA-N 1 2 492.639 5.361 50 0 JKAALO COc1ccccc1-n1nc(CN(C(=O)C(C)(C)C)C(C)C)c2c1CC[N@@H+](Cc1ccccc1F)C2 ZINC000034768834 569658870 /nfs/dbraw/zinc/65/88/70/569658870.db2.gz SPLKSGLQAVZTQN-UHFFFAOYSA-N 1 2 492.639 5.361 50 0 JKAALO CCCC[C@H](CC)C(=O)N1CCCN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CC1 ZINC000034788613 569660179 /nfs/dbraw/zinc/66/01/79/569660179.db2.gz IAXOWSNOGCMTFE-IDISGSTGSA-N 1 2 499.696 5.112 50 0 JKAALO CCCC[C@H](CC)C(=O)N1CCCN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CC1 ZINC000034788613 569660181 /nfs/dbraw/zinc/66/01/81/569660181.db2.gz IAXOWSNOGCMTFE-IDISGSTGSA-N 1 2 499.696 5.112 50 0 JKAALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3cccc(Cl)c3C)cc1)=[NH+]CC2 ZINC000034857559 569667555 /nfs/dbraw/zinc/66/75/55/569667555.db2.gz IDRHNORSYZYAMG-UHFFFAOYSA-N 1 2 463.965 5.898 50 0 JKAALO O=C(c1cn2c(n1)CC[C@H](c1ccc(Oc3ccccc3)cc1)C2)N1CC[NH+](Cc2ccccc2)CC1 ZINC000034898951 569669683 /nfs/dbraw/zinc/66/96/83/569669683.db2.gz RJNIPFQUYOIUOE-SANMLTNESA-N 1 2 492.623 5.363 50 0 JKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)Nc3ccc(C)cc3)CC2)OCc2cccc(Cl)c2)c1 ZINC000034915583 569671858 /nfs/dbraw/zinc/67/18/58/569671858.db2.gz NKNNGWSWRSFDOP-HHHXNRCGSA-N 1 2 494.035 5.765 50 0 JKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3cccc(Cl)c3)CC2)OCc2ccc(C)cc2)c1 ZINC000034915530 569671892 /nfs/dbraw/zinc/67/18/92/569671892.db2.gz NXMOMMKCIGHGRF-MHZLTWQESA-N 1 2 479.020 5.373 50 0 JKAALO O=C(C1CCCCC1)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000034915506 569671903 /nfs/dbraw/zinc/67/19/03/569671903.db2.gz FTVFNBXBUCBTKH-VWLOTQADSA-N 1 2 476.995 5.601 50 0 JKAALO Cc1ccc(C[NH+]2CCN(C(=O)c3cnc(-c4ccccc4)nc3Oc3ccc(C)c(C)c3)CC2)cc1 ZINC000034922053 569672783 /nfs/dbraw/zinc/67/27/83/569672783.db2.gz XDLRRYSKPCVXRI-UHFFFAOYSA-N 1 2 492.623 5.819 50 0 JKAALO C[C@]1(c2ccc3ccccc3c2)NC(=O)N(C[N@@H+]2CCC[C@H](c3nc4ccccc4s3)C2)C1=O ZINC000035287196 569679543 /nfs/dbraw/zinc/67/95/43/569679543.db2.gz XUQPTOWBSKKXBE-CCLHPLFOSA-N 1 2 470.598 5.054 50 0 JKAALO C[C@]1(c2ccc3ccccc3c2)NC(=O)N(C[N@H+]2CCC[C@H](c3nc4ccccc4s3)C2)C1=O ZINC000035287196 569679544 /nfs/dbraw/zinc/67/95/44/569679544.db2.gz XUQPTOWBSKKXBE-CCLHPLFOSA-N 1 2 470.598 5.054 50 0 JKAALO C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(C[N@@H+]2CCC[C@H](c3nc4ccccc4s3)C2)C1=O ZINC000035287195 569679560 /nfs/dbraw/zinc/67/95/60/569679560.db2.gz XUQPTOWBSKKXBE-DCFHFQCYSA-N 1 2 470.598 5.054 50 0 JKAALO C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(C[N@H+]2CCC[C@H](c3nc4ccccc4s3)C2)C1=O ZINC000035287195 569679562 /nfs/dbraw/zinc/67/95/62/569679562.db2.gz XUQPTOWBSKKXBE-DCFHFQCYSA-N 1 2 470.598 5.054 50 0 JKAALO OC1(c2ccc3c(c2)c2c4n3CC[N@H+](Cc3ccccc3)[C@@H]4CCC2)CCCCCCCCCCC1 ZINC000068705096 569691673 /nfs/dbraw/zinc/69/16/73/569691673.db2.gz FZOPVTVVXFAMCT-WJOKGBTCSA-N 1 2 484.728 8.027 50 0 JKAALO OC1(c2ccc3c(c2)c2c4n3CC[N@@H+](Cc3ccccc3)[C@@H]4CCC2)CCCCCCCCCCC1 ZINC000068705096 569691674 /nfs/dbraw/zinc/69/16/74/569691674.db2.gz FZOPVTVVXFAMCT-WJOKGBTCSA-N 1 2 484.728 8.027 50 0 JKAALO C[C@H](C[NH+]1CCN(C(=O)c2cccc(Cl)c2Cl)CC1)OC(=O)c1cccc(Cl)c1Cl ZINC000069894311 569693754 /nfs/dbraw/zinc/69/37/54/569693754.db2.gz SRSDKBNELJUZER-CYBMUJFWSA-N 1 2 490.214 5.304 50 0 JKAALO C[C@@H]1CN(c2ccc(CNC(=O)c3oc4ccccc4c3CSC3CCCCC3)c[nH+]2)CCO1 ZINC000069968341 569694293 /nfs/dbraw/zinc/69/42/93/569694293.db2.gz LVVATZAYYIIOJQ-LJQANCHMSA-N 1 2 479.646 5.549 50 0 JKAALO Cc1[nH+]c(-c2ccccc2)nc(N2CCN(C(=O)Nc3ccc(Cl)cc3Cl)CC2)c1C(C)C ZINC000035494668 569697866 /nfs/dbraw/zinc/69/78/66/569697866.db2.gz LOLPNBULAAYOAV-UHFFFAOYSA-N 1 2 484.431 6.236 50 0 JKAALO CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccc2[nH]c(Cc3ccccc3F)[nH+]c2c1 ZINC000071965317 569699376 /nfs/dbraw/zinc/69/93/76/569699376.db2.gz SAPWSABEPRRJJI-VWLOTQADSA-N 1 2 454.505 5.196 50 0 JKAALO CCN(CC)C(=O)c1c[nH+]c2ccc(Cl)cc2c1N1CCN(c2cccc(Cl)c2)CC1 ZINC000072328443 569702553 /nfs/dbraw/zinc/70/25/53/569702553.db2.gz IARGVIBSPRNEKA-UHFFFAOYSA-N 1 2 457.405 5.350 50 0 JKAALO O=C(NCCc1c[nH]c2ccccc12)c1ccc2cc[nH+]c(N3CCN(c4ccc(F)cc4)CC3)c2c1 ZINC000035562119 569704639 /nfs/dbraw/zinc/70/46/39/569704639.db2.gz PKVTUNFADYRIDM-UHFFFAOYSA-N 1 2 493.586 5.154 50 0 JKAALO COc1cc(-c2[nH+]c3cccc(C)n3c2Nc2ccc(Br)cc2)cc(OC)c1O ZINC000035616030 569705554 /nfs/dbraw/zinc/70/55/54/569705554.db2.gz NURBSVGGTLONSP-UHFFFAOYSA-N 1 2 454.324 5.539 50 0 JKAALO CC(C)(C)c1cc(-c2[nH+]c3ccc(Cl)cn3c2Nc2ccc3c(c2)OCO3)cc(C(C)(C)C)c1O ZINC000035615858 569705607 /nfs/dbraw/zinc/70/56/07/569705607.db2.gz NZTAPAUYFZOWDT-UHFFFAOYSA-N 1 2 492.019 7.428 50 0 JKAALO Cc1[nH+]c(-c2ccccc2)nc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)c1C(C)C ZINC000035769142 569710357 /nfs/dbraw/zinc/71/03/57/569710357.db2.gz WLERMAJGLZZCHY-UHFFFAOYSA-N 1 2 469.416 5.845 50 0 JKAALO Cc1nc(N2CCN(C(=O)C[C@H](C)CC(C)(C)C)CC2)c(Cc2ccc(Cl)cc2)c(C)[nH+]1 ZINC000035768975 569710363 /nfs/dbraw/zinc/71/03/63/569710363.db2.gz LBYHDGGXKRNXHT-SFHVURJKSA-N 1 2 457.062 5.449 50 0 JKAALO CCCNC(=O)c1csc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(Cl)cc2)n1 ZINC000035815583 569712448 /nfs/dbraw/zinc/71/24/48/569712448.db2.gz GYDWMQQQXCSGQG-UHFFFAOYSA-N 1 2 467.038 5.663 50 0 JKAALO CCCNC(=O)c1csc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(Cl)cc2)n1 ZINC000035815583 569712449 /nfs/dbraw/zinc/71/24/49/569712449.db2.gz GYDWMQQQXCSGQG-UHFFFAOYSA-N 1 2 467.038 5.663 50 0 JKAALO O=C(C[C@@H](c1c[nH+]c2ccc(Cl)cn21)c1ccccc1F)NCCc1ccc(Cl)cc1Cl ZINC000035819959 569712528 /nfs/dbraw/zinc/71/25/28/569712528.db2.gz BYNHBENFBCOUNF-LJQANCHMSA-N 1 2 490.793 6.315 50 0 JKAALO COc1ccc(Cn2c(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)cc3ccsc32)cc1 ZINC000035843916 569714509 /nfs/dbraw/zinc/71/45/09/569714509.db2.gz FUMNABFYWMLXQV-VMPITWQZSA-N 1 2 471.626 5.231 50 0 JKAALO Fc1ccc(CN(CC[NH+]2CCOCC2)Cc2cccn2Cc2ccc(C(F)(F)F)cc2)cc1F ZINC000035844678 569715141 /nfs/dbraw/zinc/71/51/41/569715141.db2.gz VUCFJOGSBMVEKL-UHFFFAOYSA-N 1 2 493.520 5.168 50 0 JKAALO CC[C@H](C)[N@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1cc(F)ccc1F ZINC000035844800 569715320 /nfs/dbraw/zinc/71/53/20/569715320.db2.gz PRNOZCXTVBSALD-FQEVSTJZSA-N 1 2 454.561 5.738 50 0 JKAALO CC[C@H](C)[N@@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1cc(F)ccc1F ZINC000035844800 569715322 /nfs/dbraw/zinc/71/53/22/569715322.db2.gz PRNOZCXTVBSALD-FQEVSTJZSA-N 1 2 454.561 5.738 50 0 JKAALO CCCC[N@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1c(F)cccc1Cl ZINC000035844753 569715345 /nfs/dbraw/zinc/71/53/45/569715345.db2.gz DRFBEPPPKZPZGH-UHFFFAOYSA-N 1 2 471.016 6.254 50 0 JKAALO CCCC[N@@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1c(F)cccc1Cl ZINC000035844753 569715347 /nfs/dbraw/zinc/71/53/47/569715347.db2.gz DRFBEPPPKZPZGH-UHFFFAOYSA-N 1 2 471.016 6.254 50 0 JKAALO CC[C@@H](C)[N@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1c(F)cccc1F ZINC000035844793 569715359 /nfs/dbraw/zinc/71/53/59/569715359.db2.gz INDHMLFXUFLXGH-HXUWFJFHSA-N 1 2 454.561 5.738 50 0 JKAALO CC[C@@H](C)[N@@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1c(F)cccc1F ZINC000035844793 569715360 /nfs/dbraw/zinc/71/53/60/569715360.db2.gz INDHMLFXUFLXGH-HXUWFJFHSA-N 1 2 454.561 5.738 50 0 JKAALO COc1ccc(-c2coc3c4c(cc(=O)c-3c2O)OC(=O)C[C@@H]4c2ccc[nH+]c2N2CCCCC2)cc1 ZINC000085875271 569715692 /nfs/dbraw/zinc/71/56/92/569715692.db2.gz RRYMXPRROAMQOB-HXUWFJFHSA-N 1 2 498.535 5.001 50 0 biogenic JKAALO Cc1ccc(CN(CCc2ccccc2)C(=O)C[N@@H+](CCC(C)C)Cc2c(F)cccc2Cl)o1 ZINC000035844985 569715806 /nfs/dbraw/zinc/71/58/06/569715806.db2.gz HYRLHKQMUJRYAG-UHFFFAOYSA-N 1 2 485.043 6.500 50 0 JKAALO Cc1ccc(CN(CCc2ccccc2)C(=O)C[N@H+](CCC(C)C)Cc2c(F)cccc2Cl)o1 ZINC000035844985 569715807 /nfs/dbraw/zinc/71/58/07/569715807.db2.gz HYRLHKQMUJRYAG-UHFFFAOYSA-N 1 2 485.043 6.500 50 0 JKAALO CCCCCc1ccc(C(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3cc(C)ccc3C)CC2)cc1 ZINC000035887453 569720821 /nfs/dbraw/zinc/72/08/21/569720821.db2.gz DIUJJDUCQPNFFT-UHFFFAOYSA-N 1 2 484.688 5.996 50 0 JKAALO Cc1ccc(C)c(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)C[C@@H](C)CC(C)(C)C)CC2)c1 ZINC000035887439 569720847 /nfs/dbraw/zinc/72/08/47/569720847.db2.gz TXRVMSGSFIEOFS-HXUWFJFHSA-N 1 2 450.671 5.412 50 0 JKAALO Cc1ccc(C)c(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)c3ccc4ccccc4c3)CC2)c1 ZINC000035887455 569720884 /nfs/dbraw/zinc/72/08/84/569720884.db2.gz MPLJORWQBXQPDO-UHFFFAOYSA-N 1 2 464.613 5.417 50 0 JKAALO Cc1nc(N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)c(Cc2ccc(F)cc2)c(C)[nH+]1 ZINC000035887546 569720909 /nfs/dbraw/zinc/72/09/09/569720909.db2.gz JOLTYFCLPAULQE-UHFFFAOYSA-N 1 2 460.597 5.083 50 0 JKAALO COc1cccc(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c1 ZINC000035887656 569721004 /nfs/dbraw/zinc/72/10/04/569721004.db2.gz VOJJWFPITGZXNJ-UHFFFAOYSA-N 1 2 492.623 5.322 50 0 JKAALO Cc1nc(N2CCN(C(=O)CCC3CCCC3)CC2)c(Cc2cccc(C(F)(F)F)c2)c(C)[nH+]1 ZINC000035887704 569721009 /nfs/dbraw/zinc/72/10/09/569721009.db2.gz MDTVGFBJWHSWPW-UHFFFAOYSA-N 1 2 474.571 5.322 50 0 JKAALO Cc1nc(N2CCN(C(=O)C[C@H](C)CC(C)(C)C)CC2)c(Cc2ccccc2Cl)c(C)[nH+]1 ZINC000035887976 569721104 /nfs/dbraw/zinc/72/11/04/569721104.db2.gz IADLAQIROYLQOD-SFHVURJKSA-N 1 2 457.062 5.449 50 0 JKAALO Cc1nc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c(Cc2ccccc2Cl)c(C)[nH+]1 ZINC000035888024 569721225 /nfs/dbraw/zinc/72/12/25/569721225.db2.gz UQRXIFVLVHKBJG-UHFFFAOYSA-N 1 2 488.941 5.319 50 0 JKAALO Cc1ccc([C@@H](CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c2c[nH]c3ccccc32)cc1 ZINC000035888461 569721284 /nfs/dbraw/zinc/72/12/84/569721284.db2.gz NIGNKFFCKRRNLZ-NRTJEHLZSA-N 1 2 463.625 5.856 50 0 JKAALO CCc1c(C)[nH+]c(-c2cccc(C)c2)nc1N1CCN(C(=O)c2ccc(Br)cc2)CC1 ZINC000035889767 569721487 /nfs/dbraw/zinc/72/14/87/569721487.db2.gz CNXKFJDQCXIFHZ-UHFFFAOYSA-N 1 2 479.422 5.048 50 0 JKAALO Cc1[nH+]c(-c2cccc(C(F)(F)F)c2)nc(N2CCN(C(=O)CCC3CCCC3)CC2)c1C ZINC000035889430 569721607 /nfs/dbraw/zinc/72/16/07/569721607.db2.gz QQHSZMBGNVSQDZ-UHFFFAOYSA-N 1 2 460.544 5.398 50 0 JKAALO Cc1cccc(-c2nc(N3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)c(C(C)C)c(C)[nH+]2)c1 ZINC000035889915 569721745 /nfs/dbraw/zinc/72/17/45/569721745.db2.gz QEORQFKCUYIFOG-UHFFFAOYSA-N 1 2 470.661 6.144 50 0 JKAALO Cc1cccc(-c2nc(N3CCN(C(=O)Nc4ccc(C)cc4C)CC3)c(C(C)C)c(C)[nH+]2)c1 ZINC000035890696 569721857 /nfs/dbraw/zinc/72/18/57/569721857.db2.gz BTSYHLZJQADXLC-UHFFFAOYSA-N 1 2 457.622 5.855 50 0 JKAALO Cc1ccc(NC(=O)N2CCN(c3nc(-c4ccc(C(F)(F)F)cc4)[nH+]c(C)c3C(C)C)CC2)cc1 ZINC000035890988 569721969 /nfs/dbraw/zinc/72/19/69/569721969.db2.gz PPKLYUQTSOFUDD-UHFFFAOYSA-N 1 2 497.565 6.257 50 0 JKAALO Cn1cc([C@@H](CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c2ccc(Cl)cc2)c2ccccc21 ZINC000035891351 569722029 /nfs/dbraw/zinc/72/20/29/569722029.db2.gz OTJHRYPTQRVQEO-WBYFNBFHSA-N 1 2 498.070 6.211 50 0 JKAALO Cc1ncc(C[NH+]2CCN(c3ccccc3)CC2)c2cc(C(=O)c3ccc(Br)cc3)oc21 ZINC000095478877 569724496 /nfs/dbraw/zinc/72/44/96/569724496.db2.gz ZYNDOVJQDPPAGU-UHFFFAOYSA-N 1 2 490.401 5.452 50 0 JKAALO CCc1[nH+]c(C)nc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1Cc1cccc(C(F)(F)F)c1 ZINC000095538634 569726267 /nfs/dbraw/zinc/72/62/67/569726267.db2.gz IWORKLSZTLMFFJ-UHFFFAOYSA-N 1 2 486.513 5.059 50 0 JKAALO CSc1ccc(C2=C(C(=O)Nc3ccc(C)cc3C)[C@H](C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000096191723 569737126 /nfs/dbraw/zinc/73/71/26/569737126.db2.gz RHCVEXYIAMCUSB-SFHVURJKSA-N 1 2 454.599 6.087 50 0 JKAALO Cc1ccc(NC(=O)C2=C(c3ccc(C(C)C)cc3)n3c4ccccc4[nH+]c3N[C@@H]2C)c(C)c1 ZINC000096191720 569737155 /nfs/dbraw/zinc/73/71/55/569737155.db2.gz DBSLKRHPOJJGES-HXUWFJFHSA-N 1 2 450.586 6.489 50 0 JKAALO Cc1ccc(C)c([C@H](c2ccccc2)[NH+]2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1 ZINC000096183748 569737164 /nfs/dbraw/zinc/73/71/64/569737164.db2.gz PHZVBGWIJWPJRQ-VWLOTQADSA-N 1 2 455.023 5.053 50 0 JKAALO Cc1ccc(C(=O)N(Cc2[nH+]ccn2Cc2ccccc2C(F)(F)F)C2CCCCC2)cc1 ZINC000096210006 569737905 /nfs/dbraw/zinc/73/79/05/569737905.db2.gz SBUKYYPBUUZFJX-UHFFFAOYSA-N 1 2 455.524 6.234 50 0 JKAALO CCc1cc(N2CCCC[C@@H]2C)nc(SCc2cccc(C(=O)NCc3ccccn3)c2)[nH+]1 ZINC000096211154 569738204 /nfs/dbraw/zinc/73/82/04/569738204.db2.gz KXBHTQMYNLWWSX-IBGZPJMESA-N 1 2 461.635 5.035 50 0 JKAALO Cc1ccc(S(=O)(=O)N(Cc2[nH+]ccn2Cc2cccc(Cl)c2)C2CCCCC2)cc1 ZINC000035973280 569739879 /nfs/dbraw/zinc/73/98/79/569739879.db2.gz CAQNZWKQSJDTEP-UHFFFAOYSA-N 1 2 458.027 5.417 50 0 JKAALO Cc1ccc(C[N@@H+](CCC(C)C)Cc2nc(C(=O)NCc3cccc(C(F)(F)F)c3)cs2)s1 ZINC000096280617 569740062 /nfs/dbraw/zinc/74/00/62/569740062.db2.gz QRTLHXKKSPULLR-UHFFFAOYSA-N 1 2 495.636 6.510 50 0 JKAALO Cc1ccc(C[N@H+](CCC(C)C)Cc2nc(C(=O)NCc3cccc(C(F)(F)F)c3)cs2)s1 ZINC000096280617 569740063 /nfs/dbraw/zinc/74/00/63/569740063.db2.gz QRTLHXKKSPULLR-UHFFFAOYSA-N 1 2 495.636 6.510 50 0 JKAALO Cc1ccc(S(=O)(=O)N(Cc2[nH+]ccn2Cc2ccc(Cl)c(Cl)c2)C(C)C)cc1 ZINC000035979903 569741571 /nfs/dbraw/zinc/74/15/71/569741571.db2.gz QTNOMAVIZQSBEA-UHFFFAOYSA-N 1 2 452.407 5.146 50 0 JKAALO Cc1ccc(S(=O)(=O)N(Cc2[nH+]ccn2Cc2ccc(Cl)cc2Cl)CC(C)C)cc1 ZINC000035979872 569741600 /nfs/dbraw/zinc/74/16/00/569741600.db2.gz IAOYAHCIDUXYER-UHFFFAOYSA-N 1 2 466.434 5.394 50 0 JKAALO O=C(c1ccc(Cl)cc1)N(Cc1ccco1)Cc1[nH+]ccn1Cc1ccc(C(F)(F)F)cc1 ZINC000035981316 569742659 /nfs/dbraw/zinc/74/26/59/569742659.db2.gz OSWHAVNDKXMXDX-UHFFFAOYSA-N 1 2 473.882 6.039 50 0 JKAALO Cc1ccc(-c2csc3ncnc(N4CC[NH+](CC(=O)Nc5cccc(C)c5C)CC4)c23)cc1 ZINC000096797769 569743161 /nfs/dbraw/zinc/74/31/61/569743161.db2.gz ZVGGKVDTPBKSNR-UHFFFAOYSA-N 1 2 471.630 5.044 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)c1cccc(Cl)c1)[N@H+](Cc1ccc(F)cc1)CC2 ZINC000036040803 569753340 /nfs/dbraw/zinc/75/33/40/569753340.db2.gz FJILHSGFZSMFMW-HSZRJFAPSA-N 1 2 468.956 5.026 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)c1cccc(Cl)c1)[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000036040803 569753341 /nfs/dbraw/zinc/75/33/41/569753341.db2.gz FJILHSGFZSMFMW-HSZRJFAPSA-N 1 2 468.956 5.026 50 0 JKAALO COc1cc2c(cc1OC)[C@H](CNC(=O)c1ccccc1Cl)[N@H+](Cc1cccc(F)c1)CC2 ZINC000036040984 569753451 /nfs/dbraw/zinc/75/34/51/569753451.db2.gz IDNQWMWUPMSTCZ-QHCPKHFHSA-N 1 2 468.956 5.026 50 0 JKAALO COc1cc2c(cc1OC)[C@H](CNC(=O)c1ccccc1Cl)[N@@H+](Cc1cccc(F)c1)CC2 ZINC000036040984 569753452 /nfs/dbraw/zinc/75/34/52/569753452.db2.gz IDNQWMWUPMSTCZ-QHCPKHFHSA-N 1 2 468.956 5.026 50 0 JKAALO COc1cc2c(cc1OC)[C@H](CNC(=O)Nc1ccc(C)cc1)[N@H+](Cc1cccc(F)c1)CC2 ZINC000036041083 569753675 /nfs/dbraw/zinc/75/36/75/569753675.db2.gz YIDBZYOIUGRSRU-DEOSSOPVSA-N 1 2 463.553 5.072 50 0 JKAALO COc1cc2c(cc1OC)[C@H](CNC(=O)Nc1ccc(C)cc1)[N@@H+](Cc1cccc(F)c1)CC2 ZINC000036041083 569753676 /nfs/dbraw/zinc/75/36/76/569753676.db2.gz YIDBZYOIUGRSRU-DEOSSOPVSA-N 1 2 463.553 5.072 50 0 JKAALO C[C@@H](CCc1ccccc1)NC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)Nc2cccc(Cl)c2)CC1 ZINC000036310581 569759477 /nfs/dbraw/zinc/75/94/77/569759477.db2.gz JTTHZEGULWSHHL-HFZDXXHNSA-N 1 2 497.083 5.186 50 0 JKAALO CC(C)c1ccc(NC(=O)[C@H](C2CCCC2)[NH+]2CCN(C(=O)CCc3ccccc3)CC2)cc1 ZINC000036311742 569759626 /nfs/dbraw/zinc/75/96/26/569759626.db2.gz GWMQFVBCUHTSEI-NDEPHWFRSA-N 1 2 461.650 5.084 50 0 JKAALO CC(C)c1ccc(NC(=O)[C@H](C2CCCC2)[NH+]2CCN(C(=O)c3cc(F)cc(F)c3)CC2)cc1 ZINC000036311813 569759700 /nfs/dbraw/zinc/75/97/00/569759700.db2.gz MXJPVBJAISNIRK-VWLOTQADSA-N 1 2 469.576 5.044 50 0 JKAALO CCCC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F ZINC000036313731 569760912 /nfs/dbraw/zinc/76/09/12/569760912.db2.gz ZZRWZTBZBVQVBN-QHCPKHFHSA-N 1 2 495.570 6.398 50 0 JKAALO CCCC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F ZINC000036313731 569760913 /nfs/dbraw/zinc/76/09/13/569760913.db2.gz ZZRWZTBZBVQVBN-QHCPKHFHSA-N 1 2 495.570 6.398 50 0 JKAALO CCCC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1 ZINC000036313759 569760969 /nfs/dbraw/zinc/76/09/69/569760969.db2.gz SGRBSRLMRGRXNU-RUZDIDTESA-N 1 2 473.617 6.428 50 0 JKAALO CCCC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1 ZINC000036313759 569760970 /nfs/dbraw/zinc/76/09/70/569760970.db2.gz SGRBSRLMRGRXNU-RUZDIDTESA-N 1 2 473.617 6.428 50 0 JKAALO CCCC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1 ZINC000036313757 569761028 /nfs/dbraw/zinc/76/10/28/569761028.db2.gz SGRBSRLMRGRXNU-VWLOTQADSA-N 1 2 473.617 6.428 50 0 JKAALO CCCC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1 ZINC000036313757 569761029 /nfs/dbraw/zinc/76/10/29/569761029.db2.gz SGRBSRLMRGRXNU-VWLOTQADSA-N 1 2 473.617 6.428 50 0 JKAALO CCOC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036316448 569762965 /nfs/dbraw/zinc/76/29/65/569762965.db2.gz DWRAXCRBBLJYDQ-QHCPKHFHSA-N 1 2 475.589 5.220 50 0 JKAALO CCOC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036316448 569762966 /nfs/dbraw/zinc/76/29/66/569762966.db2.gz DWRAXCRBBLJYDQ-QHCPKHFHSA-N 1 2 475.589 5.220 50 0 JKAALO CCOC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036316449 569762986 /nfs/dbraw/zinc/76/29/86/569762986.db2.gz DWRAXCRBBLJYDQ-HSZRJFAPSA-N 1 2 475.589 5.220 50 0 JKAALO CCOC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1 ZINC000036316449 569762987 /nfs/dbraw/zinc/76/29/87/569762987.db2.gz DWRAXCRBBLJYDQ-HSZRJFAPSA-N 1 2 475.589 5.220 50 0 JKAALO COc1cccc(C2=NN(C(=O)C[N@@H+]3CCc4ccccc4C3)[C@H](c3ccccc3Cl)C2)c1 ZINC000036341054 569764109 /nfs/dbraw/zinc/76/41/09/569764109.db2.gz YGSDHPKORWDHAK-SANMLTNESA-N 1 2 459.977 5.085 50 0 JKAALO COc1cccc(C2=NN(C(=O)C[N@H+]3CCc4ccccc4C3)[C@H](c3ccccc3Cl)C2)c1 ZINC000036341054 569764110 /nfs/dbraw/zinc/76/41/10/569764110.db2.gz YGSDHPKORWDHAK-SANMLTNESA-N 1 2 459.977 5.085 50 0 JKAALO O=C(C[N@@H+]1CCc2ccccc2C1)N1N=C(c2ccccc2Cl)C[C@@H]1c1ccccc1Cl ZINC000036341003 569764236 /nfs/dbraw/zinc/76/42/36/569764236.db2.gz JSJOORFIVOWJGR-RUZDIDTESA-N 1 2 464.396 5.729 50 0 JKAALO O=C(C[N@H+]1CCc2ccccc2C1)N1N=C(c2ccccc2Cl)C[C@@H]1c1ccccc1Cl ZINC000036341003 569764237 /nfs/dbraw/zinc/76/42/37/569764237.db2.gz JSJOORFIVOWJGR-RUZDIDTESA-N 1 2 464.396 5.729 50 0 JKAALO N=c1c2c(ncn1CCCn1cc[nH+]c1)n(Cc1ccccc1)c(-c1ccccc1)c2-c1ccccc1 ZINC000100586215 569765266 /nfs/dbraw/zinc/76/52/66/569765266.db2.gz VWNVIJBBANKZES-UHFFFAOYSA-N 1 2 484.607 5.986 50 0 JKAALO Cc1ccc(C)c(C2=NN(C(=O)C[N@@H+]3CCc4ccccc4C3)[C@@H](c3ccccc3Cl)C2)c1 ZINC000036343886 569766500 /nfs/dbraw/zinc/76/65/00/569766500.db2.gz ZJLXGVMXURNVQH-HHHXNRCGSA-N 1 2 458.005 5.693 50 0 JKAALO Cc1ccc(C)c(C2=NN(C(=O)C[N@H+]3CCc4ccccc4C3)[C@@H](c3ccccc3Cl)C2)c1 ZINC000036343886 569766501 /nfs/dbraw/zinc/76/65/01/569766501.db2.gz ZJLXGVMXURNVQH-HHHXNRCGSA-N 1 2 458.005 5.693 50 0 JKAALO CCOC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1 ZINC000036346282 569769454 /nfs/dbraw/zinc/76/94/54/569769454.db2.gz GZSNPRKRDRCZHR-QHCPKHFHSA-N 1 2 479.552 5.105 50 0 JKAALO CCOC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1 ZINC000036346282 569769455 /nfs/dbraw/zinc/76/94/55/569769455.db2.gz GZSNPRKRDRCZHR-QHCPKHFHSA-N 1 2 479.552 5.105 50 0 JKAALO N=c1c2c(ncn1CCCn1cc[nH+]c1)n(Cc1ccco1)c(-c1ccccc1)c2-c1ccccc1 ZINC000100802405 569770482 /nfs/dbraw/zinc/77/04/82/569770482.db2.gz MTYXGYZCWNNXTK-UHFFFAOYSA-N 1 2 474.568 5.579 50 0 JKAALO COc1c2c(cc3c1[C@@H](CC(=O)c1ccc4noc(-c5ccc(Cl)cc5)c4c1)[N@H+](C)CC3)OCO2 ZINC000036636078 569779502 /nfs/dbraw/zinc/77/95/02/569779502.db2.gz AKOAKDANCVVYEJ-OAQYLSRUSA-N 1 2 490.943 5.688 50 0 JKAALO COc1c2c(cc3c1[C@@H](CC(=O)c1ccc4noc(-c5ccc(Cl)cc5)c4c1)[N@@H+](C)CC3)OCO2 ZINC000036636078 569779503 /nfs/dbraw/zinc/77/95/03/569779503.db2.gz AKOAKDANCVVYEJ-OAQYLSRUSA-N 1 2 490.943 5.688 50 0 JKAALO COc1ccc([C@H]2c3c(ccc4ccccc43)Oc3ncn(CCCn4cc[nH+]c4)c(=N)c32)cc1 ZINC000101127728 569783832 /nfs/dbraw/zinc/78/38/32/569783832.db2.gz JVHGNSYJBUTXMS-DEOSSOPVSA-N 1 2 463.541 5.097 50 0 JKAALO COc1ccc([C@H]2c3c(ccc4ccccc43)Oc3ncn(CCCn4cc[nH+]c4)c(=N)c32)cc1OC ZINC000101141542 569784263 /nfs/dbraw/zinc/78/42/63/569784263.db2.gz UJEYSMYNIZCFBW-VWLOTQADSA-N 1 2 493.567 5.106 50 0 JKAALO 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COc1cccc(N(C2CC[NH+](Cc3ccc(F)cc3F)CC2)S(=O)(=O)c2ccc(C)cc2)c1 ZINC000037587792 569796709 /nfs/dbraw/zinc/79/67/09/569796709.db2.gz PXKMQZCCMJHHIN-UHFFFAOYSA-N 1 2 486.584 5.142 50 0 JKAALO O=S(=O)(c1ccc(Cl)cc1)N(c1ccc(F)cc1)C1CC[NH+](Cc2ccc(F)cc2F)CC1 ZINC000037587783 569796755 /nfs/dbraw/zinc/79/67/55/569796755.db2.gz HJTRYOGXWLRQFM-UHFFFAOYSA-N 1 2 494.966 5.617 50 0 JKAALO Cc1sc(NC(=O)c2cccs2)c([C@H](c2ccc(C(C)C)cc2)[NH+]2CCOCC2)c1C ZINC000038546102 569802692 /nfs/dbraw/zinc/80/26/92/569802692.db2.gz ULPNCLBTKNCEEG-QHCPKHFHSA-N 1 2 454.661 6.224 50 0 JKAALO O=C(Nc1sc2c(c1[C@@H](c1ccc(OC(F)F)cc1)[NH+]1CCOCC1)CCCC2)c1ccco1 ZINC000038546210 569802776 /nfs/dbraw/zinc/80/27/76/569802776.db2.gz LTFFPWUTMKFZMQ-JOCHJYFZSA-N 1 2 488.556 5.495 50 0 JKAALO O=C(Nc1sc2c(c1[C@H](c1ccc(OC(F)F)cc1)[NH+]1CCOCC1)CCCC2)c1ccco1 ZINC000038546211 569802835 /nfs/dbraw/zinc/80/28/35/569802835.db2.gz LTFFPWUTMKFZMQ-QFIPXVFZSA-N 1 2 488.556 5.495 50 0 JKAALO 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Cc1ccccc1OC[C@@H](O)C[N@@H+](Cc1ccccc1Cl)C[C@H]1CC(c2ccc(F)cc2)=NO1 ZINC000104983360 569848250 /nfs/dbraw/zinc/84/82/50/569848250.db2.gz PQOAVNRXXKUVDS-BJKOFHAPSA-N 1 2 482.983 5.223 50 0 JKAALO Cc1ccccc1OC[C@@H](O)C[N@H+](Cc1ccccc1Cl)C[C@H]1CC(c2ccc(F)cc2)=NO1 ZINC000104983360 569848252 /nfs/dbraw/zinc/84/82/52/569848252.db2.gz PQOAVNRXXKUVDS-BJKOFHAPSA-N 1 2 482.983 5.223 50 0 JKAALO O=C(Nc1ccc2c(c1)OCO2)[C@H](c1ccccc1)[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000049629678 569849966 /nfs/dbraw/zinc/84/99/66/569849966.db2.gz LKESHJOGBTVARD-NDEPHWFRSA-N 1 2 450.538 5.798 50 0 JKAALO Cc1ccc(Cn2cc([C@H](CC(=O)NCC[NH+]3CCOCC3)c3ccccc3F)c3ccccc32)cc1 ZINC000107072481 569856222 /nfs/dbraw/zinc/85/62/22/569856222.db2.gz BCKWYIWEYGPXTO-HHHXNRCGSA-N 1 2 499.630 5.108 50 0 JKAALO C[C@H](C(=O)Nc1ccc(Cl)cc1Cl)[N@@H+]1CCC[C@@H](c2nnc3ccc(C(F)(F)F)cn32)C1 ZINC000229845444 570041485 /nfs/dbraw/zinc/04/14/85/570041485.db2.gz ZXMMZGLBCBZYHY-CHWSQXEVSA-N 1 2 486.325 5.262 50 0 JKAALO C[C@H](C(=O)Nc1ccc(Cl)cc1Cl)[N@H+]1CCC[C@@H](c2nnc3ccc(C(F)(F)F)cn32)C1 ZINC000229845444 570041486 /nfs/dbraw/zinc/04/14/86/570041486.db2.gz ZXMMZGLBCBZYHY-CHWSQXEVSA-N 1 2 486.325 5.262 50 0 JKAALO O=C(C[N@@H+]1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1Cl ZINC000230021350 570043517 /nfs/dbraw/zinc/04/35/17/570043517.db2.gz JIJIPXXOLJEYFK-YRUKQIKQSA-N 1 2 477.388 5.029 50 0 JKAALO O=C(C[N@H+]1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1Cl ZINC000230021350 570043518 /nfs/dbraw/zinc/04/35/18/570043518.db2.gz JIJIPXXOLJEYFK-YRUKQIKQSA-N 1 2 477.388 5.029 50 0 JKAALO CC[N@H+](CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(CC(C)C)[C@H]1c1cccs1)c1ccccc1 ZINC000230076722 570044568 /nfs/dbraw/zinc/04/45/68/570044568.db2.gz MGESFLUWUJPUAJ-SXOMAYOGSA-N 1 2 489.685 5.718 50 0 JKAALO CC[N@@H+](CCCNC(=O)[C@@H]1c2ccccc2C(=O)N(CC(C)C)[C@H]1c1cccs1)c1ccccc1 ZINC000230076722 570044570 /nfs/dbraw/zinc/04/45/70/570044570.db2.gz MGESFLUWUJPUAJ-SXOMAYOGSA-N 1 2 489.685 5.718 50 0 JKAALO CC[N@H+](CCCNC(=O)[C@H]1c2ccccc2C(=O)N(CC(C)C)[C@H]1c1cccs1)c1ccccc1 ZINC000230076715 570044588 /nfs/dbraw/zinc/04/45/88/570044588.db2.gz MGESFLUWUJPUAJ-SVBPBHIXSA-N 1 2 489.685 5.718 50 0 JKAALO CC[N@@H+](CCCNC(=O)[C@H]1c2ccccc2C(=O)N(CC(C)C)[C@H]1c1cccs1)c1ccccc1 ZINC000230076715 570044589 /nfs/dbraw/zinc/04/45/89/570044589.db2.gz MGESFLUWUJPUAJ-SVBPBHIXSA-N 1 2 489.685 5.718 50 0 JKAALO O=C(NC[C@@H](c1cccc(C(F)(F)F)c1)[NH+]1CCCC1)c1cc(=O)c2cc(Cl)ccc2o1 ZINC000238899374 570047261 /nfs/dbraw/zinc/04/72/61/570047261.db2.gz GBDUPSDITBFKLW-SFHVURJKSA-N 1 2 464.871 5.032 50 0 JKAALO COc1ccc([C@@H]2[NH2+][C@H](c3ccc(OC)cc3)[C@H](c3ccccc3)C(=O)[C@H]2c2ccccc2)cc1 ZINC000245232419 570056867 /nfs/dbraw/zinc/05/68/67/570056867.db2.gz VSSKKPICNJFIMN-GCXHJFECSA-N 1 2 463.577 6.226 50 0 JKAALO C[C@H](c1ccccc1)[N@H+](Cc1nc(C(=O)NC[C@H]2CCCO2)co1)Cc1ccc(C(C)(C)C)cc1 ZINC000245329978 570066505 /nfs/dbraw/zinc/06/65/05/570066505.db2.gz VZANPVKPPBWVTL-PXDATVDWSA-N 1 2 475.633 5.644 50 0 JKAALO C[C@H](c1ccccc1)[N@@H+](Cc1nc(C(=O)NC[C@H]2CCCO2)co1)Cc1ccc(C(C)(C)C)cc1 ZINC000245329978 570066506 /nfs/dbraw/zinc/06/65/06/570066506.db2.gz VZANPVKPPBWVTL-PXDATVDWSA-N 1 2 475.633 5.644 50 0 JKAALO C[N@@H+]1C[C@H](c2ccc(Cl)cc2Cl)[C@]2(COc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000247965681 570071911 /nfs/dbraw/zinc/07/19/11/570071911.db2.gz IDNZTPLNXDWVMR-JSRBVGTNSA-N 1 2 479.363 5.132 50 0 JKAALO C[N@H+]1C[C@H](c2ccc(Cl)cc2Cl)[C@]2(COc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000247965681 570071912 /nfs/dbraw/zinc/07/19/12/570071912.db2.gz IDNZTPLNXDWVMR-JSRBVGTNSA-N 1 2 479.363 5.132 50 0 JKAALO CC1=NN(c2ccc(Cl)cc2)C(=O)[C@@]12Cc1ccc(Cl)cc1N1CCN(c3cccc[nH+]3)C[C@H]12 ZINC000248045742 570073188 /nfs/dbraw/zinc/07/31/88/570073188.db2.gz VHKHRXDZAJCZSX-OZXSUGGESA-N 1 2 492.410 5.049 50 0 JKAALO Cc1cc(N2CCC(C)CC2)[nH+]c2ccc(NC(=O)CCC(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)cc12 ZINC000250964526 570079282 /nfs/dbraw/zinc/07/92/82/570079282.db2.gz NNOVERHKIUWLQK-XZDHIHRUSA-N 1 2 464.654 5.439 50 0 JKAALO CN(CCn1cc[nH+]c1)c1ccc([C@H]2CC[C@H](N(C)C(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000252486992 570081880 /nfs/dbraw/zinc/08/18/80/570081880.db2.gz QVKQRBHHOBXXBK-OKDASEJXSA-N 1 2 451.014 5.471 50 0 JKAALO CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1N[C@H]1CC[C@H](C[NH+](C)C)CC1 ZINC000252584860 570083589 /nfs/dbraw/zinc/08/35/89/570083589.db2.gz DKZYXHCYPUVGAF-JCNLHEQBSA-N 1 2 487.431 6.044 50 0 in-vitro JKAALO c1ccc(C[N@@H+]2CCn3c4ccc(C5=CCCCCCCCCCC5)cc4c4c3[C@@H]2CCC4)cc1 ZINC000252616631 570086638 /nfs/dbraw/zinc/08/66/38/570086638.db2.gz KCIHDJFLDIVNTR-YTTGMZPUSA-N 1 2 466.713 8.833 50 0 JKAALO c1ccc(C[N@H+]2CCn3c4ccc(C5=CCCCCCCCCCC5)cc4c4c3[C@@H]2CCC4)cc1 ZINC000252616631 570086640 /nfs/dbraw/zinc/08/66/40/570086640.db2.gz KCIHDJFLDIVNTR-YTTGMZPUSA-N 1 2 466.713 8.833 50 0 JKAALO CSCC[C@H](C(=O)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)n1cccc1 ZINC000263588589 570172555 /nfs/dbraw/zinc/17/25/55/570172555.db2.gz WARHOGHBFRQFLX-JWQCQUIFSA-N 1 2 468.066 5.370 50 0 JKAALO Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)C[NH+]1CCN(c2ccccc2F)CC1 ZINC000334160505 570184648 /nfs/dbraw/zinc/18/46/48/570184648.db2.gz GGAOKHVGFAKLTO-UHFFFAOYSA-N 1 2 499.702 6.058 50 0 JKAALO CCO[C@@H]1[NH2+]C(C)=CC(COC)=C1C1=NC(c2ccccc2)(c2ccccc2)c2ccccc2N1 ZINC000334163165 570185118 /nfs/dbraw/zinc/18/51/18/570185118.db2.gz NDNKLRIQFOJJLR-LJAQVGFWSA-N 1 2 465.597 5.424 50 0 JKAALO CCOc1ccc([C@H](C2Sc3nc(C)nn3C2=O)[NH+]2CCC(Cc3ccccc3)CC2)cc1OC ZINC000022626435 126343951 /nfs/dbraw/zinc/34/39/51/126343951.db2.gz XKKOZJRDSHQRTG-XMMPIXPASA-N 1 2 492.645 5.256 50 0 JKAALO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccc(Br)cc2)c(C)c1 ZINC000001068867 194015731 /nfs/dbraw/zinc/01/57/31/194015731.db2.gz RRYBPSUYSJJJIB-XMMPIXPASA-N 1 2 487.401 6.343 50 0 JKAALO OCCn1c(-c2ccc(Br)cc2)cn2c1[nH+]c(-c1ccccc1)c2-c1ccccc1 ZINC000001097577 194023624 /nfs/dbraw/zinc/02/36/24/194023624.db2.gz NZZHZIZFULSIJN-UHFFFAOYSA-N 1 2 458.359 5.892 50 0 JKAALO COc1ccc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3[nH+]c4ccccc4n32)c(OC)c1 ZINC000001080673 194020276 /nfs/dbraw/zinc/02/02/76/194020276.db2.gz IEQHBJQTPGJDJS-SANMLTNESA-N 1 2 468.557 5.598 50 0 JKAALO CCOc1ccc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000001080500 194020350 /nfs/dbraw/zinc/02/03/50/194020350.db2.gz WJPSDRUZNJETPO-SANMLTNESA-N 1 2 452.558 5.979 50 0 JKAALO CCCCCn1c2ccccc2[nH+]c1NCc1ccccc1NS(=O)(=O)c1ccc(C)cc1 ZINC000001752283 194134403 /nfs/dbraw/zinc/13/44/03/194134403.db2.gz AMJBNVBAVDOANH-UHFFFAOYSA-N 1 2 462.619 5.948 50 0 JKAALO COc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3Nc2cc(OC)c(OC)c(OC)c2)cc1 ZINC000002974699 194190472 /nfs/dbraw/zinc/19/04/72/194190472.db2.gz NNKDTRAIBOPKBO-UHFFFAOYSA-N 1 2 482.540 5.866 50 0 JKAALO Cc1cccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(Br)cc2)c1 ZINC000002974986 194190569 /nfs/dbraw/zinc/19/05/69/194190569.db2.gz CRTPHDPHUQDXBT-UHFFFAOYSA-N 1 2 455.359 6.902 50 0 JKAALO CCOc1ccc(-c2cc(C(=O)NCCC[N@H+](CC)c3cccc(C)c3)c3ccccc3n2)cc1 ZINC000003044928 194216273 /nfs/dbraw/zinc/21/62/73/194216273.db2.gz WEDAZMPARZQPPV-UHFFFAOYSA-N 1 2 467.613 6.255 50 0 JKAALO CCOc1ccc(-c2cc(C(=O)NCCC[N@@H+](CC)c3cccc(C)c3)c3ccccc3n2)cc1 ZINC000003044928 194216276 /nfs/dbraw/zinc/21/62/76/194216276.db2.gz WEDAZMPARZQPPV-UHFFFAOYSA-N 1 2 467.613 6.255 50 0 JKAALO O=C(Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2)c1ccc(C(=O)c2ccccc2)cc1 ZINC000003265770 194256506 /nfs/dbraw/zinc/25/65/06/194256506.db2.gz ATRKGRJIALMGBU-UHFFFAOYSA-N 1 2 453.567 5.185 50 0 JKAALO O=C(Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2)c1ccc(C(=O)c2ccccc2)cc1 ZINC000003265770 194256509 /nfs/dbraw/zinc/25/65/09/194256509.db2.gz ATRKGRJIALMGBU-UHFFFAOYSA-N 1 2 453.567 5.185 50 0 JKAALO Cc1sc2nc([C@@H](C)Sc3nnc(C[NH+]4CCCCC4)n3Cc3ccccc3)[nH]c(=O)c2c1C ZINC000003342998 194291224 /nfs/dbraw/zinc/29/12/24/194291224.db2.gz PRDKNNQJGVWEOJ-GOSISDBHSA-N 1 2 494.690 5.080 50 0 JKAALO Cc1cccc(C(C)C)c1NC(=O)[C@@H](C)Sc1nnc(C[NH+]2CCCCC2)n1Cc1ccccc1 ZINC000003345072 194292582 /nfs/dbraw/zinc/29/25/82/194292582.db2.gz WGZXXVCDMWLMHW-JOCHJYFZSA-N 1 2 491.705 5.863 50 0 JKAALO C[C@@H](c1nnc(SCC(=O)c2ccc(Br)cc2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000003379605 194309368 /nfs/dbraw/zinc/30/93/68/194309368.db2.gz MNXUBJORNLSLLI-ZDUSSCGKSA-N 1 2 479.831 5.281 50 0 JKAALO CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)C[N@H+](C)Cc1ccc(OC(F)F)cc1 ZINC000003390197 194311095 /nfs/dbraw/zinc/31/10/95/194311095.db2.gz RWKPRRCYASDBQG-UHFFFAOYSA-N 1 2 478.517 5.165 50 0 JKAALO CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)C[N@@H+](C)Cc1ccc(OC(F)F)cc1 ZINC000003390197 194311098 /nfs/dbraw/zinc/31/10/98/194311098.db2.gz RWKPRRCYASDBQG-UHFFFAOYSA-N 1 2 478.517 5.165 50 0 JKAALO CCCCn1c(Sc2ncnc3scc(-c4ccc(C)cc4)c32)nnc1[C@H](CC)[NH+](C)C ZINC000003438583 194324539 /nfs/dbraw/zinc/32/45/39/194324539.db2.gz JMSCSGMRLOZMHZ-IBGZPJMESA-N 1 2 466.680 6.222 50 0 JKAALO CC[NH+](CC)Cc1nc2sc(C)c(C)c2c(SCc2nc(=O)c3c(C)c(C)sc3[nH]2)n1 ZINC000003534228 194336217 /nfs/dbraw/zinc/33/62/17/194336217.db2.gz APSVWTNGIRCCGG-UHFFFAOYSA-N 1 2 473.693 5.357 50 0 JKAALO CC[C@@H](c1nnc(S[C@@H](C)C(=O)Nc2cc(Cl)ccc2Cl)n1Cc1ccccc1)[NH+](C)C ZINC000003552220 194337247 /nfs/dbraw/zinc/33/72/47/194337247.db2.gz GLQYAJWGCYXPBL-YWZLYKJASA-N 1 2 492.476 5.765 50 0 JKAALO COc1ccccc1-n1cc(-c2ccccc2)c2c1nc[nH+]c2SCc1ccccc1Cl ZINC000003658717 194354459 /nfs/dbraw/zinc/35/44/59/194354459.db2.gz GDOSOASAWPAVOW-UHFFFAOYSA-N 1 2 457.986 7.042 50 0 JKAALO CCOC(=O)[C@@H](CC)Sc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(OCC)cc1 ZINC000003658783 194354527 /nfs/dbraw/zinc/35/45/27/194354527.db2.gz BQDGINPYCJAACB-JOCHJYFZSA-N 1 2 461.587 5.920 50 0 JKAALO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3SCc2c(F)cccc2Cl)cc1 ZINC000003658777 194354598 /nfs/dbraw/zinc/35/45/98/194354598.db2.gz LLXMBXQETFZYRJ-UHFFFAOYSA-N 1 2 490.003 7.571 50 0 JKAALO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3SCc2ccccc2C)cc1 ZINC000003660259 194354765 /nfs/dbraw/zinc/35/47/65/194354765.db2.gz WGXUULUDJARRPM-UHFFFAOYSA-N 1 2 451.595 7.087 50 0 JKAALO Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)c3cc(Br)ccc3Cl)cc12 ZINC000003648703 194349257 /nfs/dbraw/zinc/34/92/57/194349257.db2.gz VYXREMGPQIRQFW-UHFFFAOYSA-N 1 2 458.787 6.202 50 0 JKAALO CSc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccnc2)N2NC=NC2=[NH+]3)cc1 ZINC000009309591 194682012 /nfs/dbraw/zinc/68/20/12/194682012.db2.gz LSKTXMXEBRWLGK-XZOQPEGZSA-N 1 2 459.962 5.261 50 0 JKAALO C[C@@H](Sc1nnc([C@@H](C)[NH+]2CCCCC2)n1-c1ccccc1)C(=O)Nc1ccc2ccccc2c1 ZINC000009335609 194696732 /nfs/dbraw/zinc/69/67/32/194696732.db2.gz OOWHXARGDGTFNJ-NHCUHLMSSA-N 1 2 485.657 6.087 50 0 JKAALO CC[C@@H](c1nnc(S[C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)n1Cc1ccccc1)[NH+](C)C ZINC000009375646 194721987 /nfs/dbraw/zinc/72/19/87/194721987.db2.gz XPSZYWZSXOZIBU-LVXARBLLSA-N 1 2 499.684 6.125 50 0 JKAALO CCCCn1c2ccccc2[nH+]c1NCc1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1 ZINC000009635799 194839007 /nfs/dbraw/zinc/83/90/07/194839007.db2.gz BQPBMPTXDGTEPZ-JGCGQSQUSA-N 1 2 499.662 7.804 50 0 JKAALO Cc1ccc(NC(=O)Cc2nc(C[N@@H+]3CCC[C@H]3c3ccc4c(c3)OCCCO4)cs2)cc1 ZINC000009647071 194853291 /nfs/dbraw/zinc/85/32/91/194853291.db2.gz CTJMPMBLEMYNIR-QFIPXVFZSA-N 1 2 463.603 5.131 50 0 JKAALO Cc1ccc(NC(=O)Cc2nc(C[N@H+]3CCC[C@H]3c3ccc4c(c3)OCCCO4)cs2)cc1 ZINC000009647071 194853293 /nfs/dbraw/zinc/85/32/93/194853293.db2.gz CTJMPMBLEMYNIR-QFIPXVFZSA-N 1 2 463.603 5.131 50 0 JKAALO Cc1ccc(NC(=O)[C@H](Sc2nnc(C[NH+]3CCCC3)n2-c2ccccc2)c2ccccc2)cc1 ZINC000009872125 195006877 /nfs/dbraw/zinc/00/68/77/195006877.db2.gz XHNWEZYJCHTCND-AREMUKBSSA-N 1 2 483.641 5.644 50 0 JKAALO Cc1ccc(Cl)c(NC(=O)CSc2nnc(C[NH+]3CCCC3)n2-c2ccccc2)c1Cl ZINC000009875247 195007980 /nfs/dbraw/zinc/00/79/80/195007980.db2.gz KDFNKWGTXMTCCD-UHFFFAOYSA-N 1 2 476.433 5.209 50 0 JKAALO CCN(C(=O)CSc1nnc(C[NH+]2CCCCC2)n1-c1ccccc1)c1cccc2ccccc21 ZINC000009878299 195009254 /nfs/dbraw/zinc/00/92/54/195009254.db2.gz OENNQKGQKCSVGJ-UHFFFAOYSA-N 1 2 485.657 5.552 50 0 JKAALO Cc1sc(NC(=O)c2c3ccccc3nc3c2C[N@H+](C)CC3)nc1-c1ccc(Br)cc1 ZINC000012599934 195045127 /nfs/dbraw/zinc/04/51/27/195045127.db2.gz CCNRPBBAYOGOKI-UHFFFAOYSA-N 1 2 493.430 5.669 50 0 JKAALO Cc1sc(NC(=O)c2c3ccccc3nc3c2C[N@@H+](C)CC3)nc1-c1ccc(Br)cc1 ZINC000012599934 195045129 /nfs/dbraw/zinc/04/51/29/195045129.db2.gz CCNRPBBAYOGOKI-UHFFFAOYSA-N 1 2 493.430 5.669 50 0 JKAALO C[C@H](c1nnc(SCc2nc3cc(F)c(F)cc3[nH]2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000012602720 195047949 /nfs/dbraw/zinc/04/79/49/195047949.db2.gz VBLGWTYWLPNPMU-CQSZACIVSA-N 1 2 472.540 5.400 50 0 JKAALO CCOC(=O)c1oc2ccccc2c1CSc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1 ZINC000012607195 195052116 /nfs/dbraw/zinc/05/21/16/195052116.db2.gz SKYKZJCWMGHPEK-OAHLLOKOSA-N 1 2 468.554 5.244 50 0 JKAALO C[C@@H](Sc1nnc(C[NH+]2CCCCC2)n1-c1ccccc1)C(=O)Nc1ncc(Cl)cc1Cl ZINC000012609449 195053615 /nfs/dbraw/zinc/05/36/15/195053615.db2.gz XZFGQCVVPSFDBW-OAHLLOKOSA-N 1 2 491.448 5.074 50 0 JKAALO C[C@H](c1nnc(SCC(=O)c2ccc(Br)s2)n1-c1ccccc1)[NH+]1CCCCC1 ZINC000012609679 195053832 /nfs/dbraw/zinc/05/38/32/195053832.db2.gz NOGHODMSBVYDQT-OAHLLOKOSA-N 1 2 491.480 5.613 50 0 JKAALO C[C@@H](Sc1nnc(C[NH+]2CCCCC2)n1-c1ccccc1)C(=O)Nc1ccc(Cl)cc1F ZINC000012644215 195073242 /nfs/dbraw/zinc/07/32/42/195073242.db2.gz JDYONGHTZSOZPD-MRXNPFEDSA-N 1 2 474.005 5.165 50 0 JKAALO COc1ccc(C[NH+]2CCN(c3ncnc4sc(-c5ccccc5)c(C)c43)CC2)c(OC)c1OC ZINC000012698420 195091049 /nfs/dbraw/zinc/09/10/49/195091049.db2.gz NKVASCKEUKXQCF-UHFFFAOYSA-N 1 2 490.629 5.015 50 0 JKAALO O=C(C[NH+]1CCC(C(=O)N2CCCCC2)CC1)Nc1ccccc1Sc1ccc(Cl)cc1 ZINC000012729717 195098472 /nfs/dbraw/zinc/09/84/72/195098472.db2.gz DYQVBXIPWGMAJC-UHFFFAOYSA-N 1 2 472.054 5.154 50 0 JKAALO Cn1cc[nH+]c1[C@@H](NC(=O)C1(c2cccc(Br)c2)CCCC1)c1ccc(Cl)cc1 ZINC000012739219 195100212 /nfs/dbraw/zinc/10/02/12/195100212.db2.gz KVNLAPWKCAHYAQ-FQEVSTJZSA-N 1 2 472.814 5.554 50 0 JKAALO Cc1sc2[nH]c(C[NH2+][C@H](C)c3ccccc3Br)nc(=O)c2c1-c1ccc(C)cc1 ZINC000012739568 195100594 /nfs/dbraw/zinc/10/05/94/195100594.db2.gz HNEBGLLRZLBYEA-CQSZACIVSA-N 1 2 468.420 5.882 50 0 JKAALO CC[C@@H](c1nnc(SCC(=O)c2cc3cc(Cl)ccc3o2)n1Cc1ccccc1)[NH+](C)C ZINC000012749839 195104994 /nfs/dbraw/zinc/10/49/94/195104994.db2.gz KGEJEQOVSQLMOP-IBGZPJMESA-N 1 2 469.010 5.714 50 0 JKAALO CNC(=O)c1ccc(C[N@H+](CC(=O)N[C@@H](C)c2ccc(-c3ccccc3)cc2)Cc2ccco2)cc1 ZINC000012761673 195111073 /nfs/dbraw/zinc/11/10/73/195111073.db2.gz DJAYGRMZMBVMLA-QFIPXVFZSA-N 1 2 481.596 5.186 50 0 JKAALO CNC(=O)c1ccc(C[N@@H+](CC(=O)N[C@@H](C)c2ccc(-c3ccccc3)cc2)Cc2ccco2)cc1 ZINC000012761673 195111076 /nfs/dbraw/zinc/11/10/76/195111076.db2.gz DJAYGRMZMBVMLA-QFIPXVFZSA-N 1 2 481.596 5.186 50 0 JKAALO COc1ccc(C)cc1NC(=O)[C@H]([NH2+]Cc1cc(Cl)c2c(c1)OCCCO2)c1ccccc1 ZINC000012780975 195124756 /nfs/dbraw/zinc/12/47/56/195124756.db2.gz WCFWNWRJRMHICJ-XMMPIXPASA-N 1 2 466.965 5.288 50 0 JKAALO Cc1nc(CSc2ccc(C(=O)Nc3nc(C[N@H+]4CCC[C@@H](C)C4)cs3)cc2)cs1 ZINC000012797420 195137069 /nfs/dbraw/zinc/13/70/69/195137069.db2.gz XLBFSPCSAQDLNK-OAHLLOKOSA-N 1 2 458.678 5.685 50 0 JKAALO Cc1nc(CSc2ccc(C(=O)Nc3nc(C[N@@H+]4CCC[C@@H](C)C4)cs3)cc2)cs1 ZINC000012797420 195137071 /nfs/dbraw/zinc/13/70/71/195137071.db2.gz XLBFSPCSAQDLNK-OAHLLOKOSA-N 1 2 458.678 5.685 50 0 JKAALO CC[N@H+](Cc1ccc(Br)s1)Cc1nc(=O)c2cc(-c3ccccc3)sc2[nH]1 ZINC000012800530 195139064 /nfs/dbraw/zinc/13/90/64/195139064.db2.gz LFEABHABNLQVQR-UHFFFAOYSA-N 1 2 460.422 5.498 50 0 JKAALO CC[N@@H+](Cc1ccc(Br)s1)Cc1nc(=O)c2cc(-c3ccccc3)sc2[nH]1 ZINC000012800530 195139066 /nfs/dbraw/zinc/13/90/66/195139066.db2.gz LFEABHABNLQVQR-UHFFFAOYSA-N 1 2 460.422 5.498 50 0 JKAALO CN(C(=O)C[N@@H+]1CCCC[C@@H]1c1nc2ccccc2s1)c1ccccc1C(=O)NCc1ccco1 ZINC000012817598 195147738 /nfs/dbraw/zinc/14/77/38/195147738.db2.gz GMUIJUZGBPTNTD-HSZRJFAPSA-N 1 2 488.613 5.009 50 0 JKAALO CN(C(=O)C[N@H+]1CCCC[C@@H]1c1nc2ccccc2s1)c1ccccc1C(=O)NCc1ccco1 ZINC000012817598 195147740 /nfs/dbraw/zinc/14/77/40/195147740.db2.gz GMUIJUZGBPTNTD-HSZRJFAPSA-N 1 2 488.613 5.009 50 0 JKAALO C[C@@H](Sc1[nH+]cnc2c1cnn2-c1ccccc1)C(=O)N(c1nccs1)C1CCCCC1 ZINC000012819059 195148528 /nfs/dbraw/zinc/14/85/28/195148528.db2.gz KIXTYANIVKATFD-MRXNPFEDSA-N 1 2 464.620 5.119 50 0 JKAALO CC[C@H](c1nnc(S[C@H](C)c2nnc(-c3cccs3)o2)n1Cc1ccccc1)[NH+](C)C ZINC000012880105 195167880 /nfs/dbraw/zinc/16/78/80/195167880.db2.gz SSOMWNQYINETOK-NVXWUHKLSA-N 1 2 454.625 5.304 50 0 JKAALO O=C(CC[NH+]1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)Nc1c(Cl)cccc1Cl ZINC000012891345 195173087 /nfs/dbraw/zinc/17/30/87/195173087.db2.gz SFSAJXXSSVIFQU-UHFFFAOYSA-N 1 2 481.733 5.211 50 0 JKAALO Cc1c2ccc3c(c2oc(=O)c1Cc1ccccc1)C[N@H+](CC(c1ccccc1)c1ccccc1)CO3 ZINC000020610367 195183555 /nfs/dbraw/zinc/18/35/55/195183555.db2.gz LFAIXIPNDAFXDC-UHFFFAOYSA-N 1 2 487.599 6.676 50 0 biogenic JKAALO Cc1c2ccc3c(c2oc(=O)c1Cc1ccccc1)C[N@@H+](CC(c1ccccc1)c1ccccc1)CO3 ZINC000020610367 195183557 /nfs/dbraw/zinc/18/35/57/195183557.db2.gz LFAIXIPNDAFXDC-UHFFFAOYSA-N 1 2 487.599 6.676 50 0 biogenic JKAALO Cc1ccc(NC(=S)N(CCC[NH+]2CCOCC2)Cc2cn(C)c3ccccc23)c(Cl)c1 ZINC000020676560 195201210 /nfs/dbraw/zinc/20/12/10/195201210.db2.gz YOROCXGAUKUOKS-UHFFFAOYSA-N 1 2 471.070 5.061 50 0 JKAALO Cc1cc(C)c(NC(=S)N(CCC[NH+]2CCOCC2)Cc2cn(C)c3ccccc23)c(C)c1 ZINC000020676468 195201226 /nfs/dbraw/zinc/20/12/26/195201226.db2.gz XNRHKSXRYVRESG-UHFFFAOYSA-N 1 2 464.679 5.025 50 0 JKAALO CCOc1ccc2c(c1)[C@H](N(CC[NH+]1CCOCC1)C(=O)Nc1ccc(CC)cc1)CC(C)(C)O2 ZINC000020725611 195207383 /nfs/dbraw/zinc/20/73/83/195207383.db2.gz LIVASWDVWWWNRZ-RUZDIDTESA-N 1 2 481.637 5.116 50 0 JKAALO CC1=Nc2cc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)ccc2Sc2ccc(Cl)cc21 ZINC000020726981 195208277 /nfs/dbraw/zinc/20/82/77/195208277.db2.gz GSSSNKHQAVTWQQ-UHFFFAOYSA-N 1 2 462.018 5.903 50 0 JKAALO COc1cc(Cl)ccc1NC(=S)N(CCC[NH+]1CCOCC1)[C@@H](C)c1cc2ccccc2o1 ZINC000020729199 195209133 /nfs/dbraw/zinc/20/91/33/195209133.db2.gz IAEAWAOUOMIXEG-SFHVURJKSA-N 1 2 488.053 5.577 50 0 JKAALO Cc1ccc(NC(=S)N(CCC[NH+]2CCOCC2)[C@H](C)c2cc3ccccc3o2)cc1C ZINC000020729258 195209166 /nfs/dbraw/zinc/20/91/66/195209166.db2.gz QJDJOYYVDHUXDU-OAQYLSRUSA-N 1 2 451.636 5.532 50 0 JKAALO Cc1ccc(NC(=S)N(CCC[NH+]2CCOCC2)[C@@H](C)c2cc3ccccc3o2)cc1C ZINC000020729262 195209178 /nfs/dbraw/zinc/20/91/78/195209178.db2.gz QJDJOYYVDHUXDU-NRFANRHFSA-N 1 2 451.636 5.532 50 0 JKAALO Cc1ccc(NC(=S)N(CCC[NH+]2CCOCC2)[C@@H](C)c2cc3ccccc3o2)cc1Cl ZINC000020729184 195209236 /nfs/dbraw/zinc/20/92/36/195209236.db2.gz VHTFEKANIGKFGQ-IBGZPJMESA-N 1 2 472.054 5.877 50 0 JKAALO COc1cccc2cc([C@@H](C)N(CCC[NH+]3CCOCC3)C(=S)Nc3cc(F)cc(F)c3)oc21 ZINC000020730088 195209604 /nfs/dbraw/zinc/20/96/04/195209604.db2.gz HPJDHEILLYWCCP-QGZVFWFLSA-N 1 2 489.588 5.202 50 0 JKAALO CCOc1ccccc1NC(=S)N(CCC[NH+]1CCOCC1)[C@@H](C)c1cc2cccc(OC)c2o1 ZINC000020730141 195209688 /nfs/dbraw/zinc/20/96/88/195209688.db2.gz WVEDCMBRSKINBQ-FQEVSTJZSA-N 1 2 497.661 5.322 50 0 JKAALO CCOc1ccc(NC(=S)N(CCC[NH+]2CCOCC2)[C@@H](C)c2cc3ccccc3o2)cc1 ZINC000020730464 195210035 /nfs/dbraw/zinc/21/00/35/195210035.db2.gz ZOVYOSNNLNRDSF-FQEVSTJZSA-N 1 2 467.635 5.314 50 0 JKAALO COc1cccc2cc([C@H](C)N(CCC[NH+]3CCOCC3)C(=O)Nc3ccc(Cl)cc3)oc21 ZINC000020730727 195210085 /nfs/dbraw/zinc/21/00/85/195210085.db2.gz FJMOGFANZMUVGS-SFHVURJKSA-N 1 2 471.985 5.412 50 0 JKAALO C[N@@H+]1CCc2nc3sc(C(=O)NC45CC6CC(CC(C6)C4)C5)c(N)c3c(-c3cccs3)c2C1 ZINC000020814553 195229310 /nfs/dbraw/zinc/22/93/10/195229310.db2.gz NDDQHAPLZYVBEW-UHFFFAOYSA-N 1 2 478.687 5.294 50 0 JKAALO C[N@H+]1CCc2nc3sc(C(=O)NC45CC6CC(CC(C6)C4)C5)c(N)c3c(-c3cccs3)c2C1 ZINC000020814553 195229313 /nfs/dbraw/zinc/22/93/13/195229313.db2.gz NDDQHAPLZYVBEW-UHFFFAOYSA-N 1 2 478.687 5.294 50 0 JKAALO Cc1oc(-c2ccc(C(=O)Nc3ccc(C(C)C)cc3)cc2)nc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000021020065 195267186 /nfs/dbraw/zinc/26/71/86/195267186.db2.gz MTOVQRBMMVQFKT-UHFFFAOYSA-N 1 2 494.639 6.348 50 0 JKAALO CC[N@H+](CCCNC(=O)c1cc2c(s1)-c1c(C)nn(-c3ccccc3)c1CC2)c1cccc(C)c1 ZINC000021043250 195270961 /nfs/dbraw/zinc/27/09/61/195270961.db2.gz CJTMJWGWPKRBMF-UHFFFAOYSA-N 1 2 484.669 5.963 50 0 JKAALO CC[N@@H+](CCCNC(=O)c1cc2c(s1)-c1c(C)nn(-c3ccccc3)c1CC2)c1cccc(C)c1 ZINC000021043250 195270963 /nfs/dbraw/zinc/27/09/63/195270963.db2.gz CJTMJWGWPKRBMF-UHFFFAOYSA-N 1 2 484.669 5.963 50 0 JKAALO CCc1c(C)sc2c1CC[N@H+](CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)[C@@H]2c1ccccc1 ZINC000021045808 195271497 /nfs/dbraw/zinc/27/14/97/195271497.db2.gz QCNOGWDVPBGDRT-HSZRJFAPSA-N 1 2 492.994 6.877 50 0 JKAALO CCc1c(C)sc2c1CC[N@@H+](CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)[C@@H]2c1ccccc1 ZINC000021045808 195271499 /nfs/dbraw/zinc/27/14/99/195271499.db2.gz QCNOGWDVPBGDRT-HSZRJFAPSA-N 1 2 492.994 6.877 50 0 JKAALO Cc1ccccc1CSCc1ccc(C(=O)Nc2ccc(CCc3[nH]c4ccccc4[nH+]3)cc2)o1 ZINC000021152212 195283260 /nfs/dbraw/zinc/28/32/60/195283260.db2.gz ZHCRCGMBEYXYMH-UHFFFAOYSA-N 1 2 481.621 6.935 50 0 JKAALO Cc1ccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NCc3cccc(F)c3)CC2)cc1 ZINC000021159515 195286238 /nfs/dbraw/zinc/28/62/38/195286238.db2.gz OBRAZGSVEPYZQA-UHFFFAOYSA-N 1 2 456.565 5.065 50 0 JKAALO Cc1ccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)N[C@H]3CCCc4ccccc43)CC2)cc1 ZINC000021159398 195286383 /nfs/dbraw/zinc/28/63/83/195286383.db2.gz HNOZFHFTKROOPQ-MHZLTWQESA-N 1 2 478.640 5.803 50 0 JKAALO CCOc1ccccc1CNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2cc(C)ccc2C)CC1 ZINC000021159783 195286532 /nfs/dbraw/zinc/28/65/32/195286532.db2.gz KKPGIPPLSFYGQL-UHFFFAOYSA-N 1 2 496.655 5.633 50 0 JKAALO Cc1ccc(C)c(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)N[C@H]3CCCC[C@H]3C)CC2)c1 ZINC000021159687 195286558 /nfs/dbraw/zinc/28/65/58/195286558.db2.gz GKWJZNJVZSTZQD-RDGATRHJSA-N 1 2 458.650 5.613 50 0 JKAALO Cc1cccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NCCCc3ccccc3)CC2)c1 ZINC000021159857 195286648 /nfs/dbraw/zinc/28/66/48/195286648.db2.gz RDBMVEHKLLHPEV-UHFFFAOYSA-N 1 2 466.629 5.358 50 0 JKAALO Cc1cccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NC[C@@H](C)c3ccccc3)CC2)c1 ZINC000021159908 195286743 /nfs/dbraw/zinc/28/67/43/195286743.db2.gz SVQVZPLGPOBALL-HSZRJFAPSA-N 1 2 466.629 5.529 50 0 JKAALO CCOc1ccccc1CNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(C)c2)CC1 ZINC000021159998 195286987 /nfs/dbraw/zinc/28/69/87/195286987.db2.gz QDKHGKOMKSVFIG-UHFFFAOYSA-N 1 2 482.628 5.325 50 0 JKAALO Cc1ccc(NC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3ccccc3C)CC2)cc1C ZINC000021160194 195286991 /nfs/dbraw/zinc/28/69/91/195286991.db2.gz JBKCACGNRIOITK-UHFFFAOYSA-N 1 2 452.602 5.865 50 0 JKAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)NCCC2=CCCCC2)CC1 ZINC000021160310 195287041 /nfs/dbraw/zinc/28/70/41/195287041.db2.gz NMNMNULWMPLOTR-UHFFFAOYSA-N 1 2 456.634 5.616 50 0 JKAALO Cc1cccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)N[C@H](C)CCc3ccccc3)CC2)c1 ZINC000021159964 195287186 /nfs/dbraw/zinc/28/71/86/195287186.db2.gz BVJGOIDAUJEJJR-XMMPIXPASA-N 1 2 480.656 5.747 50 0 JKAALO CCCOc1ccc(CNC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3ccccc3C)CC2)cc1 ZINC000021160391 195287451 /nfs/dbraw/zinc/28/74/51/195287451.db2.gz HWYQHRQCPQPJGI-UHFFFAOYSA-N 1 2 496.655 5.715 50 0 JKAALO C[C@@H]1CCC[C@@H](NC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)[C@@H]1C ZINC000021161949 195287531 /nfs/dbraw/zinc/28/75/31/195287531.db2.gz TVRZFFOZEAJNDA-YOSAUDMPSA-N 1 2 462.613 5.381 50 0 JKAALO O=C(NCCc1c[nH]c2ccccc12)C1CCN(c2[nH+]c3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000021162224 195287713 /nfs/dbraw/zinc/28/77/13/195287713.db2.gz GFECIESMQGRCOB-UHFFFAOYSA-N 1 2 495.602 5.280 50 0 JKAALO C[C@H](CNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1)c1ccccc1 ZINC000021162251 195287738 /nfs/dbraw/zinc/28/77/38/195287738.db2.gz VGRXEZUQMGEVLR-OAQYLSRUSA-N 1 2 470.592 5.360 50 0 JKAALO O=C(NCc1ccccc1Cl)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021162315 195287791 /nfs/dbraw/zinc/28/77/91/195287791.db2.gz WJEIERRMIAKHNM-UHFFFAOYSA-N 1 2 476.983 5.410 50 0 JKAALO O=C(NCc1ccccc1Cl)C1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2F)CC1 ZINC000021162106 195287877 /nfs/dbraw/zinc/28/78/77/195287877.db2.gz MTRQPTRYBDGPED-UHFFFAOYSA-N 1 2 476.983 5.410 50 0 JKAALO O=C(NCCCc1ccccc1)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021162256 195287894 /nfs/dbraw/zinc/28/78/94/195287894.db2.gz GTWSOBMQZVTGEZ-UHFFFAOYSA-N 1 2 470.592 5.189 50 0 JKAALO COc1ccc(NC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3cccc(F)c3)CC2)cc1OC ZINC000021162874 195288180 /nfs/dbraw/zinc/28/81/80/195288180.db2.gz BQHXQYZIDZSUEB-UHFFFAOYSA-N 1 2 488.563 5.096 50 0 JKAALO CSc1cccc(NC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3cccc(F)c3)CC2)c1 ZINC000021162918 195288191 /nfs/dbraw/zinc/28/81/91/195288191.db2.gz IQFMGANGYCPLKY-UHFFFAOYSA-N 1 2 474.605 5.801 50 0 JKAALO O=C(Nc1cc(F)ccc1F)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021162756 195288210 /nfs/dbraw/zinc/28/82/10/195288210.db2.gz CXVJOBIWJHECCX-UHFFFAOYSA-N 1 2 464.491 5.357 50 0 JKAALO Cc1cc(F)ccc1NC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021162786 195288285 /nfs/dbraw/zinc/28/82/85/195288285.db2.gz MEMMAVRTRHCXPT-UHFFFAOYSA-N 1 2 460.528 5.526 50 0 JKAALO CCOc1ccccc1CNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2F)CC1 ZINC000021162438 195288304 /nfs/dbraw/zinc/28/83/04/195288304.db2.gz XORYCJHKBAFOFZ-UHFFFAOYSA-N 1 2 486.591 5.155 50 0 JKAALO O=C(NCCc1ccc(Cl)cc1)C1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2F)CC1 ZINC000021162519 195288321 /nfs/dbraw/zinc/28/83/21/195288321.db2.gz VVSFGHOQDZVUDJ-UHFFFAOYSA-N 1 2 491.010 5.452 50 0 JKAALO O=C(N[C@@H]1CCCc2ccccc21)C1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2F)CC1 ZINC000021162610 195288355 /nfs/dbraw/zinc/28/83/55/195288355.db2.gz KECFSMUZPGDLKD-AREMUKBSSA-N 1 2 482.603 5.634 50 0 JKAALO Cn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 ZINC000021357375 195297846 /nfs/dbraw/zinc/29/78/46/195297846.db2.gz FKYBDUTXWMJCRY-UHFFFAOYSA-N 1 2 459.493 5.178 50 0 JKAALO CCOc1ccc(C[NH2+][C@H](c2nnc(-c3ccccc3)o2)c2ccc(Br)cc2)cc1OC ZINC000021366995 195300273 /nfs/dbraw/zinc/30/02/73/195300273.db2.gz BGFOZBWJHIPDMU-QHCPKHFHSA-N 1 2 494.389 5.786 50 0 JKAALO CC[N@H+](CCCNC(=O)c1c2c(nc3ccccc31)C(=O)N(C1CCCCC1)C2)c1cccc(C)c1 ZINC000021915152 195331787 /nfs/dbraw/zinc/33/17/87/195331787.db2.gz CHMODOMYZRJFRA-UHFFFAOYSA-N 1 2 484.644 5.478 50 0 JKAALO CC[N@@H+](CCCNC(=O)c1c2c(nc3ccccc31)C(=O)N(C1CCCCC1)C2)c1cccc(C)c1 ZINC000021915152 195331789 /nfs/dbraw/zinc/33/17/89/195331789.db2.gz CHMODOMYZRJFRA-UHFFFAOYSA-N 1 2 484.644 5.478 50 0 JKAALO C[NH+]1CCN(C(=O)c2c(NC(=O)c3cccc(Cl)c3)sc3c2CC[C@H](C(C)(C)C)C3)CC1 ZINC000058185159 195372598 /nfs/dbraw/zinc/37/25/98/195372598.db2.gz VHOKDFBNXWEYMN-KRWDZBQOSA-N 1 2 474.070 5.192 50 0 JKAALO CC(C)C(=O)N1CC[NH+](Cc2c(-c3ccccc3)nc3ccc(-c4cc5ccccc5s4)cn32)CC1 ZINC000096289557 130036249 /nfs/dbraw/zinc/03/62/49/130036249.db2.gz FJUJFOYDUNWYON-UHFFFAOYSA-N 1 2 494.664 6.183 50 0 JKAALO CCc1[nH+]c(C(C)C)nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c1Cc1ccc(F)cc1 ZINC000096317017 130059905 /nfs/dbraw/zinc/05/99/05/130059905.db2.gz DKIOPZXEXNORJM-UHFFFAOYSA-N 1 2 481.015 5.508 50 0 JKAALO CC[C@H](C)c1nc(N2CCN(C(=O)c3ccco3)CC2)c(Cc2c(F)cccc2Cl)c(C)[nH+]1 ZINC000096317375 130060820 /nfs/dbraw/zinc/06/08/20/130060820.db2.gz LDJDFINBHKFZOG-INIZCTEOSA-N 1 2 470.976 5.237 50 0 JKAALO CC[C@@H](C)c1nc(N2CCN(C(=O)CC(C)C)CC2)c(Cc2c(F)cccc2Cl)c(C)[nH+]1 ZINC000096317378 130060904 /nfs/dbraw/zinc/06/09/04/130060904.db2.gz ZYDARNJUNGFQDM-QGZVFWFLSA-N 1 2 461.025 5.377 50 0 JKAALO Cc1[nH+]c(C2CC2)nc(N2CCN(C(=O)c3cccs3)CC2)c1Cc1c(F)cccc1Cl ZINC000096317348 130060928 /nfs/dbraw/zinc/06/09/28/130060928.db2.gz HJKXHBBENCJIPI-UHFFFAOYSA-N 1 2 471.001 5.070 50 0 JKAALO CCc1[nH+]c(CC(C)C)nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c1Cc1ccc(C)cc1 ZINC000096317608 130061646 /nfs/dbraw/zinc/06/16/46/130061646.db2.gz BTRVNSROEQBGMG-UHFFFAOYSA-N 1 2 491.079 5.753 50 0 JKAALO Cc1[nH+]c(C(C)C)nc(N2CCN(C(=O)c3ccco3)CC2)c1Cc1ccc(Cl)cc1Cl ZINC000096317767 130062055 /nfs/dbraw/zinc/06/20/55/130062055.db2.gz FXTRHRSFKAWJGS-UHFFFAOYSA-N 1 2 473.404 5.361 50 0 JKAALO CC(C)(C)C(=O)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000022650386 518566193 /nfs/dbraw/zinc/56/61/93/518566193.db2.gz UMQDOIVNXYPHTD-JOCHJYFZSA-N 1 2 450.957 5.066 50 0 JKAALO CC(C)(C)c1ccc2c(c1)N(CC(=O)Nc1ccc3[nH]c(CCc4ccccc4)[nH+]c3c1)C(=O)CO2 ZINC000021886294 519051454 /nfs/dbraw/zinc/05/14/54/519051454.db2.gz CNSWNUCCMKNKIQ-UHFFFAOYSA-N 1 2 482.584 5.010 50 0 JKAALO CC(C)(C)c1ccc([C@]2(C)NC(=O)N(C[NH+]3CCC(c4nc5ccccc5s4)CC3)C2=O)cc1 ZINC000016358099 519051532 /nfs/dbraw/zinc/05/15/32/519051532.db2.gz CFCFEQGVQAQJKI-MHZLTWQESA-N 1 2 476.646 5.198 50 0 JKAALO CC(C)=CC(=O)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000022662677 519395431 /nfs/dbraw/zinc/39/54/31/519395431.db2.gz FBAPSVLMCHWHRH-QHCPKHFHSA-N 1 2 480.958 5.727 50 0 JKAALO CC(C)NC(=O)c1csc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(Cl)cc2)n1 ZINC000033657414 519718894 /nfs/dbraw/zinc/71/88/94/519718894.db2.gz JVCDBIQBNRUEKL-UHFFFAOYSA-N 1 2 467.038 5.661 50 0 JKAALO CC(C)NC(=O)c1csc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(Cl)cc2)n1 ZINC000033657414 519718896 /nfs/dbraw/zinc/71/88/96/519718896.db2.gz JVCDBIQBNRUEKL-UHFFFAOYSA-N 1 2 467.038 5.661 50 0 JKAALO CCOC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F ZINC000036304082 520094000 /nfs/dbraw/zinc/09/40/00/520094000.db2.gz RZXBSNCIVDRVDW-QFIPXVFZSA-N 1 2 497.542 5.244 50 0 JKAALO CCOC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F ZINC000036304082 520094011 /nfs/dbraw/zinc/09/40/11/520094011.db2.gz RZXBSNCIVDRVDW-QFIPXVFZSA-N 1 2 497.542 5.244 50 0 JKAALO CCOC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1 ZINC000036303686 520094583 /nfs/dbraw/zinc/09/45/83/520094583.db2.gz PTHOSGKHIQHMNC-QHCPKHFHSA-N 1 2 496.007 5.619 50 0 JKAALO CCOC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(Cl)cc1 ZINC000036303686 520094589 /nfs/dbraw/zinc/09/45/89/520094589.db2.gz PTHOSGKHIQHMNC-QHCPKHFHSA-N 1 2 496.007 5.619 50 0 JKAALO CCCOc1c(Br)cc(C(=O)N[C@@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)cc1OC ZINC000021600952 520289640 /nfs/dbraw/zinc/28/96/40/520289640.db2.gz KBIBQDLPDODCHQ-LJQANCHMSA-N 1 2 492.801 5.153 50 0 JKAALO CCOc1cc(C(=O)Nc2nc(C[N@@H+]3CCC[C@@H](C)C3)cs2)ccc1OCc1cccnc1 ZINC000043732097 520671059 /nfs/dbraw/zinc/67/10/59/520671059.db2.gz HZRVFQYJNLRLPD-GOSISDBHSA-N 1 2 466.607 5.000 50 0 JKAALO CCOc1cc(C(=O)Nc2nc(C[N@H+]3CCC[C@@H](C)C3)cs2)ccc1OCc1cccnc1 ZINC000043732097 520671069 /nfs/dbraw/zinc/67/10/69/520671069.db2.gz HZRVFQYJNLRLPD-GOSISDBHSA-N 1 2 466.607 5.000 50 0 JKAALO CCOc1cc([C@@H]2[C@@H]3CCCC[C@]3(O)CC[N@@H+]2CC(=O)Nc2ccc(Cl)cc2Cl)ccc1O ZINC000012411478 520779307 /nfs/dbraw/zinc/77/93/07/520779307.db2.gz ZKTHAUVEDZILFI-MUEKUWCCSA-N 1 2 493.431 5.405 50 0 biogenic,in-vitro JKAALO CCOc1cc([C@@H]2[C@@H]3CCCC[C@]3(O)CC[N@H+]2CC(=O)Nc2ccc(Cl)cc2Cl)ccc1O ZINC000012411478 520779315 /nfs/dbraw/zinc/77/93/15/520779315.db2.gz ZKTHAUVEDZILFI-MUEKUWCCSA-N 1 2 493.431 5.405 50 0 biogenic,in-vitro JKAALO CCOc1cc([C@H]2[C@@H]3CCCC[C@]3(O)CC[N@@H+]2CC(=O)Nc2ccc(Cl)cc2Cl)ccc1O ZINC000012411480 520787596 /nfs/dbraw/zinc/78/75/96/520787596.db2.gz ZKTHAUVEDZILFI-WDNCENIBSA-N 1 2 493.431 5.405 50 0 JKAALO CCOc1cc([C@H]2[C@@H]3CCCC[C@]3(O)CC[N@H+]2CC(=O)Nc2ccc(Cl)cc2Cl)ccc1O ZINC000012411480 520787605 /nfs/dbraw/zinc/78/76/05/520787605.db2.gz ZKTHAUVEDZILFI-WDNCENIBSA-N 1 2 493.431 5.405 50 0 JKAALO CCC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(CC)nn(-c2ccc(F)cc2)c1Oc1ccccc1 ZINC000036303398 520798190 /nfs/dbraw/zinc/79/81/90/520798190.db2.gz VNUZSDRXRDKOTP-HSZRJFAPSA-N 1 2 477.580 6.122 50 0 JKAALO CCC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(CC)nn(-c2ccc(F)cc2)c1Oc1ccccc1 ZINC000036303398 520798204 /nfs/dbraw/zinc/79/82/04/520798204.db2.gz VNUZSDRXRDKOTP-HSZRJFAPSA-N 1 2 477.580 6.122 50 0 JKAALO CCN(CC)c1cc(C)c2cc(NC(=O)c3cc(-c4cccs4)nc4ccccc43)ccc2[nH+]1 ZINC000004757363 520875655 /nfs/dbraw/zinc/87/56/55/520875655.db2.gz QIFDPZRMYLGTJL-UHFFFAOYSA-N 1 2 466.610 6.918 50 0 JKAALO CC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12Cc1ccc(Cl)cc1N1CCN(c3cccc[nH+]3)C[C@@H]12 ZINC000033429022 520894173 /nfs/dbraw/zinc/89/41/73/520894173.db2.gz VHKHRXDZAJCZSX-ZEQKJWHPSA-N 1 2 492.410 5.049 50 0 JKAALO CC[NH+](CC)c1ccc(NS(=O)(=O)c2c3oc(C(=O)N4CCCC4)c(C)c3cc(C)c2C)c(C)c1 ZINC000065010547 520920477 /nfs/dbraw/zinc/92/04/77/520920477.db2.gz NUNONHPVMIAEMG-UHFFFAOYSA-N 1 2 497.661 5.549 50 0 JKAALO CCC[C@H](C(=O)NCc1ccc(F)cc1)n1c2cc(C)c(C)cc2[nH+]c1Cc1ccc(F)cc1 ZINC000044854689 520980389 /nfs/dbraw/zinc/98/03/89/520980389.db2.gz QZWWNWRQNYEKOA-RUZDIDTESA-N 1 2 461.556 6.180 50 0 JKAALO CC[N@H+](CCCNC(=O)C1CCN(c2ccc(Sc3ccc(C)cc3)nn2)CC1)c1ccccc1 ZINC000045921382 521014754 /nfs/dbraw/zinc/01/47/54/521014754.db2.gz UPYCGYGANDTIGU-UHFFFAOYSA-N 1 2 489.689 5.185 50 0 JKAALO CC[N@@H+](CCCNC(=O)C1CCN(c2ccc(Sc3ccc(C)cc3)nn2)CC1)c1ccccc1 ZINC000045921382 521014764 /nfs/dbraw/zinc/01/47/64/521014764.db2.gz UPYCGYGANDTIGU-UHFFFAOYSA-N 1 2 489.689 5.185 50 0 JKAALO CC[N@H+](CCCNC(=O)c1cc(Nc2ccc(OC)cc2)nc2ccccc21)c1cccc(C)c1 ZINC000008595296 521020205 /nfs/dbraw/zinc/02/02/05/521020205.db2.gz IKSMEZGMXOQNNE-UHFFFAOYSA-N 1 2 468.601 5.942 50 0 aggregator JKAALO CC[N@@H+](CCCNC(=O)c1cc(Nc2ccc(OC)cc2)nc2ccccc21)c1cccc(C)c1 ZINC000008595296 521020213 /nfs/dbraw/zinc/02/02/13/521020213.db2.gz IKSMEZGMXOQNNE-UHFFFAOYSA-N 1 2 468.601 5.942 50 0 aggregator JKAALO CCOc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3[nH+]c4ccccc4n32)cc1OCC ZINC000012412142 521235955 /nfs/dbraw/zinc/23/59/55/521235955.db2.gz KUWOHUAQKUGYSH-MUUNZHRXSA-N 1 2 496.611 6.378 50 0 JKAALO CCCCc1ccc(C(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3cccc(F)c3)CC2)cc1 ZINC000033872669 521269053 /nfs/dbraw/zinc/26/90/53/521269053.db2.gz BDPAFYUOHZGXLS-UHFFFAOYSA-N 1 2 460.597 5.128 50 0 JKAALO CCCCc1ncc(C[NH+]2CCC(C(=O)Nc3ccc(Oc4ccccc4F)cc3)CC2)[nH]1 ZINC000012307160 521294921 /nfs/dbraw/zinc/29/49/21/521294921.db2.gz FQSVBVXENZRAOV-UHFFFAOYSA-N 1 2 450.558 5.534 50 0 JKAALO CCCCc1nc2sc3c(nc(SC)nc3SCC[NH+]3CCOCC3)c2c2c1CCC2 ZINC000020392314 521313300 /nfs/dbraw/zinc/31/33/00/521313300.db2.gz LKCKBAZEELZPHN-UHFFFAOYSA-N 1 2 474.721 5.217 50 0 JKAALO CCOC(=O)c1c(NC(=O)[C@@H](C)Cc2ccc(Cl)cc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000016789812 521410365 /nfs/dbraw/zinc/41/03/65/521410365.db2.gz VQRUBMWDXIGXFT-SFHVURJKSA-N 1 2 497.060 5.954 50 0 JKAALO CCOC(=O)c1c(NC(=O)[C@@H](C)Cc2ccc(Cl)cc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000016789812 521410369 /nfs/dbraw/zinc/41/03/69/521410369.db2.gz VQRUBMWDXIGXFT-SFHVURJKSA-N 1 2 497.060 5.954 50 0 JKAALO CCCN(C)c1cc(C(C)C)[nH+]c(SCc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)n1 ZINC000036049791 521515316 /nfs/dbraw/zinc/51/53/16/521515316.db2.gz NLWTZBNVSDIMJL-UHFFFAOYSA-N 1 2 492.645 5.397 50 0 JKAALO CCCN(C)c1cc(C(C)C)[nH+]c(SCc2ccc(C(=O)N3CCC(C(=O)OCC)CC3)cc2)n1 ZINC000036049796 521516308 /nfs/dbraw/zinc/51/63/08/521516308.db2.gz PIBHLWYLWOQCTI-UHFFFAOYSA-N 1 2 498.693 5.154 50 0 JKAALO COc1c(C)c[nH+]c(COc2cc(C(F)(F)F)c3c(C)nn(-c4cccc(Cl)c4C)c3n2)c1C ZINC000045995561 521813991 /nfs/dbraw/zinc/81/39/91/521813991.db2.gz MSWWYVBRHUYJAS-UHFFFAOYSA-N 1 2 490.913 6.309 50 0 JKAALO CCc1nn(-c2ccc(F)cc2)c(Oc2ccccc2)c1C[N@@H+](Cc1ccco1)C[C@H](O)CC ZINC000036303400 522635833 /nfs/dbraw/zinc/63/58/33/522635833.db2.gz MQXZJKFQMPBMNZ-JOCHJYFZSA-N 1 2 463.553 5.732 50 0 JKAALO CCc1nn(-c2ccc(F)cc2)c(Oc2ccccc2)c1C[N@H+](Cc1ccco1)C[C@H](O)CC ZINC000036303400 522635843 /nfs/dbraw/zinc/63/58/43/522635843.db2.gz MQXZJKFQMPBMNZ-JOCHJYFZSA-N 1 2 463.553 5.732 50 0 JKAALO COc1cc(NC(=O)CSc2[nH+]ccc3c2ccn3Cc2cccc(C)c2)cc(OC)c1OC ZINC000033171535 522666547 /nfs/dbraw/zinc/66/65/47/522666547.db2.gz LXUOJJWUDNQHBX-UHFFFAOYSA-N 1 2 477.586 5.150 50 0 JKAALO COc1cc(OC)c2nc(-c3cc4c(c(OC)c3)OCC[N@H+](Cc3ccoc3)C4)cc(C)c2c1 ZINC000014989830 522836723 /nfs/dbraw/zinc/83/67/23/522836723.db2.gz WNDIVBDNULECCS-UHFFFAOYSA-N 1 2 460.530 5.224 50 0 JKAALO COc1cc(OC)c2nc(-c3cc4c(c(OC)c3)OCC[N@@H+](Cc3ccoc3)C4)cc(C)c2c1 ZINC000014989830 522836731 /nfs/dbraw/zinc/83/67/31/522836731.db2.gz WNDIVBDNULECCS-UHFFFAOYSA-N 1 2 460.530 5.224 50 0 JKAALO CC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036302505 522992363 /nfs/dbraw/zinc/99/23/63/522992363.db2.gz AUDCQMITCVNZOJ-JOCHJYFZSA-N 1 2 461.562 5.348 50 0 JKAALO CC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036302505 522992373 /nfs/dbraw/zinc/99/23/73/522992373.db2.gz AUDCQMITCVNZOJ-JOCHJYFZSA-N 1 2 461.562 5.348 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)[N@H+](C/C(Cl)=C/c1ccccc1)CC2 ZINC000016672148 523039910 /nfs/dbraw/zinc/03/99/10/523039910.db2.gz FFXQRXCUJCICKW-GCPBHNERSA-N 1 2 454.397 6.585 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)[N@@H+](C/C(Cl)=C/c1ccccc1)CC2 ZINC000016672148 523039922 /nfs/dbraw/zinc/03/99/22/523039922.db2.gz FFXQRXCUJCICKW-GCPBHNERSA-N 1 2 454.397 6.585 50 0 JKAALO COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)[N@H+](Cc1ccc3c(c1)OCCO3)CC2 ZINC000016677756 523051845 /nfs/dbraw/zinc/05/18/45/523051845.db2.gz RUSCTWSNCDHZCJ-SANMLTNESA-N 1 2 451.950 5.276 50 0 JKAALO COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)[N@@H+](Cc1ccc3c(c1)OCCO3)CC2 ZINC000016677756 523051850 /nfs/dbraw/zinc/05/18/50/523051850.db2.gz RUSCTWSNCDHZCJ-SANMLTNESA-N 1 2 451.950 5.276 50 0 JKAALO COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N[C@H](c2[nH+]ccn2C)c2ccc(OC)cc2)cc1 ZINC000016476463 523074008 /nfs/dbraw/zinc/07/40/08/523074008.db2.gz NSZYZVJNYQTGKW-LJAQVGFWSA-N 1 2 494.595 5.424 50 0 JKAALO CCn1c2ccccc2[nH+]c1CCc1ccc(NC(=O)c2n[nH]c3c2CCc2ccccc2-3)cc1 ZINC000045901790 523181936 /nfs/dbraw/zinc/18/19/36/523181936.db2.gz FNCQCGPWVZARDM-UHFFFAOYSA-N 1 2 461.569 5.582 50 0 JKAALO COc1ccc(-c2nc3ccccc3c(C(=O)N3CC[NH+](Cc4cccc(OC)c4)CC3)c2C)cc1 ZINC000016392162 523231908 /nfs/dbraw/zinc/23/19/08/523231908.db2.gz NOLHRFBMENQCCB-UHFFFAOYSA-N 1 2 481.596 5.185 50 0 JKAALO CCn1c2ccccc2[nH+]c1CCc1ccccc1NS(=O)(=O)c1ccc(Cl)cc1C ZINC000033116516 523285610 /nfs/dbraw/zinc/28/56/10/523285610.db2.gz WMDUQTWRXIMPTA-UHFFFAOYSA-N 1 2 453.995 5.604 50 0 JKAALO CC[C@H]1Oc2ccc(Cl)cc2N(CC(=O)Nc2ccc3[nH]c(CCc4ccccc4)[nH+]c3c2)C1=O ZINC000021886291 523418461 /nfs/dbraw/zinc/41/84/61/523418461.db2.gz OSOKFJRSIAIFRJ-HSZRJFAPSA-N 1 2 488.975 5.144 50 0 JKAALO C[N@H+](Cc1ccon1)Cc1ccc(OC[C@H]2CCCN(C(=O)/C=C/c3ccccc3Cl)C2)cc1 ZINC000014965961 523481427 /nfs/dbraw/zinc/48/14/27/523481427.db2.gz LGSURZLSZFODIJ-FLSMSTFGSA-N 1 2 480.008 5.291 50 0 JKAALO C[N@@H+](Cc1ccon1)Cc1ccc(OC[C@H]2CCCN(C(=O)/C=C/c3ccccc3Cl)C2)cc1 ZINC000014965961 523481433 /nfs/dbraw/zinc/48/14/33/523481433.db2.gz LGSURZLSZFODIJ-FLSMSTFGSA-N 1 2 480.008 5.291 50 0 JKAALO CC[C@@H]1Oc2ccc(Cl)cc2N(CC(=O)Nc2ccc(CCc3[nH]c4ccccc4[nH+]3)cc2)C1=O ZINC000021882976 523603727 /nfs/dbraw/zinc/60/37/27/523603727.db2.gz HIGHMWOOCTXGDJ-QHCPKHFHSA-N 1 2 488.975 5.144 50 0 JKAALO COc1ccc(C(=O)Nc2ccc(Nc3cc(Nc4ccc(C)cc4)[nH+]c(C)n3)cc2)cc1OC ZINC000021794560 523753921 /nfs/dbraw/zinc/75/39/21/523753921.db2.gz XEGRKQTVURCVIE-UHFFFAOYSA-N 1 2 469.545 5.850 50 0 JKAALO COc1ccc(C(=O)Nc2ccc(Nc3cc(Nc4ccc(C)cc4)nc(C)[nH+]3)cc2)cc1OC ZINC000021794560 523753926 /nfs/dbraw/zinc/75/39/26/523753926.db2.gz XEGRKQTVURCVIE-UHFFFAOYSA-N 1 2 469.545 5.850 50 0 JKAALO CC[C@H](C(=O)N1CC[NH+]([C@@H](C(=O)Nc2cccc(Cl)c2)C2CCCC2)CC1)c1ccccc1 ZINC000036311636 523762484 /nfs/dbraw/zinc/76/24/84/523762484.db2.gz DBXMEHXHYFNOLV-LOSJGSFVSA-N 1 2 468.041 5.175 50 0 JKAALO CCc1ccc(-c2cc(C(=O)Nc3ccc(CCc4[nH+]c5ccccc5n4CC)cc3)n[nH]2)cc1 ZINC000045901792 523852735 /nfs/dbraw/zinc/85/27/35/523852735.db2.gz WNLJWQYATMYBPH-UHFFFAOYSA-N 1 2 463.585 6.046 50 0 JKAALO CCc1ccc(CNC(=O)c2ccc3cc[nH+]c(N4CCN(c5ccccc5)CC4)c3c2)cc1 ZINC000065002566 523939737 /nfs/dbraw/zinc/93/97/37/523939737.db2.gz KFXREMPPQYDCKE-UHFFFAOYSA-N 1 2 450.586 5.054 50 0 JKAALO COc1ccc(C[N@@H+]2CCOc3c(cc(-c4ccc(SC)cc4)cc3OC)C2)c(OC)c1 ZINC000014985710 524035300 /nfs/dbraw/zinc/03/53/00/524035300.db2.gz OSFFMOKESZAJQN-UHFFFAOYSA-N 1 2 451.588 5.496 50 0 JKAALO COc1ccc(C[N@H+]2CCOc3c(cc(-c4ccc(SC)cc4)cc3OC)C2)c(OC)c1 ZINC000014985710 524035303 /nfs/dbraw/zinc/03/53/03/524035303.db2.gz OSFFMOKESZAJQN-UHFFFAOYSA-N 1 2 451.588 5.496 50 0 JKAALO COc1ccc(C[N@@H+]2CCc3nc(SCc4nc(-c5ccc(C)cc5)oc4C)[nH]c(=O)c3C2)cc1 ZINC000033287201 524039974 /nfs/dbraw/zinc/03/99/74/524039974.db2.gz GOJJOECRXUVKLU-UHFFFAOYSA-N 1 2 488.613 5.313 50 0 JKAALO COc1ccc(C[N@H+]2CCc3nc(SCc4nc(-c5ccc(C)cc5)oc4C)[nH]c(=O)c3C2)cc1 ZINC000033287201 524039975 /nfs/dbraw/zinc/03/99/75/524039975.db2.gz GOJJOECRXUVKLU-UHFFFAOYSA-N 1 2 488.613 5.313 50 0 JKAALO COc1ccc(CNC(=O)c2ccc3cc[nH+]c(N4CCN(c5ccc(Cl)cc5)CC4)c3c2)cc1 ZINC000065002115 524067053 /nfs/dbraw/zinc/06/70/53/524067053.db2.gz NGDQBSHFYSOTMI-UHFFFAOYSA-N 1 2 487.003 5.153 50 0 JKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)CCC3CCCC3)CC2)OCc2ccc(C)cc2)c1 ZINC000022647837 524094887 /nfs/dbraw/zinc/09/48/87/524094887.db2.gz QCPGEFUDLVHIQP-MUUNZHRXSA-N 1 2 464.650 5.376 50 0 JKAALO Cc1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3NC[C@H](c2ccco2)N2CCOCC2)c1 ZINC000035681697 524141041 /nfs/dbraw/zinc/14/10/41/524141041.db2.gz SJSHLPUNWWEUTO-RUZDIDTESA-N 1 2 479.584 5.474 50 0 JKAALO COc1cccc([C@H](CC(=O)NC(c2ccccc2)c2ccccc2)c2c[nH+]c3cc(C)ccn32)c1 ZINC000004172793 524158490 /nfs/dbraw/zinc/15/84/90/524158490.db2.gz LDMVIBBTDBYZBJ-MHZLTWQESA-N 1 2 475.592 6.079 50 0 JKAALO Cc1ccc(C2=C(Cl)/C(=C\C[NH+]3CCOCC3)[C@@H](c3ccc(F)cc3)c3ccccc3O2)cc1 ZINC000020102768 524227482 /nfs/dbraw/zinc/22/74/82/524227482.db2.gz KUABJNYBUYPDTM-IYVASWNSSA-N 1 2 475.991 6.525 50 0 JKAALO Cc1cccc(CNC(=O)c2ccc3cc[nH+]c(N4CCN(c5ccc(Cl)cc5)CC4)c3c2)c1 ZINC000065002127 524427211 /nfs/dbraw/zinc/42/72/11/524427211.db2.gz MWSVZNPQXBJKKL-UHFFFAOYSA-N 1 2 471.004 5.453 50 0 JKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)C3CCCCC3)CC2)c2ccc(Cl)cc2)c1 ZINC000022644807 524446117 /nfs/dbraw/zinc/44/61/17/524446117.db2.gz OVZGHEQRXCQBLF-AREMUKBSSA-N 1 2 455.042 5.631 50 0 JKAALO Cc1cccc(N2CC[NH+]([C@@H](c3nnc(-c4cccc(F)c4)o3)c3ccc(Cl)cc3)CC2)c1C ZINC000020178566 524560503 /nfs/dbraw/zinc/56/05/03/524560503.db2.gz ANZPBQZQWWXUFU-RUZDIDTESA-N 1 2 476.983 6.058 50 0 JKAALO COc1ccccc1Oc1c(C[N@@H+](Cc2ccco2)C[C@H](O)C(C)C)c(C)nn1-c1ccccc1 ZINC000036304389 524694780 /nfs/dbraw/zinc/69/47/80/524694780.db2.gz FWRKZPXJIWGGAR-VWLOTQADSA-N 1 2 475.589 5.594 50 0 JKAALO COc1ccccc1Oc1c(C[N@H+](Cc2ccco2)C[C@H](O)C(C)C)c(C)nn1-c1ccccc1 ZINC000036304389 524694793 /nfs/dbraw/zinc/69/47/93/524694793.db2.gz FWRKZPXJIWGGAR-VWLOTQADSA-N 1 2 475.589 5.594 50 0 JKAALO Cc1ccccc1-c1cc2c(c(O[C@H]3CCOC3)c1)OCC[N@H+](Cc1cc(F)ccc1F)C2 ZINC000014964237 525003286 /nfs/dbraw/zinc/00/32/86/525003286.db2.gz SYAZSPVUEVNCAF-QHCPKHFHSA-N 1 2 451.513 5.503 50 0 JKAALO Cc1ccccc1-c1cc2c(c(O[C@H]3CCOC3)c1)OCC[N@@H+](Cc1cc(F)ccc1F)C2 ZINC000014964237 525003293 /nfs/dbraw/zinc/00/32/93/525003293.db2.gz SYAZSPVUEVNCAF-QHCPKHFHSA-N 1 2 451.513 5.503 50 0 JKAALO Cc1ccc(NC(=O)C2=C(C)n3c4ccccc4[nH+]c3N[C@H]2c2ccc(C(C)(C)C)cc2)c(C)c1 ZINC000016284907 525023058 /nfs/dbraw/zinc/02/30/58/525023058.db2.gz ZFLKJMPLADENNN-MHZLTWQESA-N 1 2 464.613 6.987 50 0 JKAALO COc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(NC4CCCCC4)[nH+]c(C)n3)cc2)cc1C ZINC000033326915 525084694 /nfs/dbraw/zinc/08/46/94/525084694.db2.gz DPQYNWFQVYRUHE-UHFFFAOYSA-N 1 2 481.622 5.391 50 0 JKAALO Cc1ccc(NC(=O)N2CCN(c3[nH+]c4ccccc4n3Cc3ccccc3)CC2)cc1Cl ZINC000033106561 525135505 /nfs/dbraw/zinc/13/55/05/525135505.db2.gz DNETWPPTYROLEG-UHFFFAOYSA-N 1 2 459.981 5.401 50 0 JKAALO Cc1cc(Nc2cccc(Cl)c2)[nH+]c2ccc(NC(=O)Cc3c(F)cccc3Cl)cc12 ZINC000008590754 525306809 /nfs/dbraw/zinc/30/68/09/525306809.db2.gz IKVVMRMQTKNFCY-UHFFFAOYSA-N 1 2 454.332 6.914 50 0 JKAALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)nc(C)[nH+]2)cc1 ZINC000021794572 525322751 /nfs/dbraw/zinc/32/27/51/525322751.db2.gz LRPRQYKUMNQJKJ-UHFFFAOYSA-N 1 2 453.502 5.562 50 0 JKAALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)[nH+]c(C)n2)cc1 ZINC000021794572 525322759 /nfs/dbraw/zinc/32/27/59/525322759.db2.gz LRPRQYKUMNQJKJ-UHFFFAOYSA-N 1 2 453.502 5.562 50 0 JKAALO Cc1[nH]c2ccc(NC(=O)c3ccc(F)cc3)cc2c1[C@@H](Nc1cccc[nH+]1)c1ccccn1 ZINC000021805773 525430247 /nfs/dbraw/zinc/43/02/47/525430247.db2.gz NEOZKOADJAMLMK-SANMLTNESA-N 1 2 451.505 5.859 50 0 JKAALO COc1ccc2c(c1)c(CC(=O)Nc1c(C)cc(C)[nH+]c1C)c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000012516384 525601967 /nfs/dbraw/zinc/60/19/67/525601967.db2.gz NEBCFDFBXXRVMF-UHFFFAOYSA-N 1 2 475.976 5.802 50 0 JKAALO C[C@@H]1S[C@]2(c3ccccc3N(C[N@@H+]3CCc4ccccc4C3)C2=O)N(c2ccc(Cl)cc2)C1=O ZINC000016608189 525624745 /nfs/dbraw/zinc/62/47/45/525624745.db2.gz VHRMQLYIASVYPF-MYUZEXMDSA-N 1 2 490.028 5.024 50 0 JKAALO C[C@@H]1S[C@]2(c3ccccc3N(C[N@H+]3CCc4ccccc4C3)C2=O)N(c2ccc(Cl)cc2)C1=O ZINC000016608189 525624756 /nfs/dbraw/zinc/62/47/56/525624756.db2.gz VHRMQLYIASVYPF-MYUZEXMDSA-N 1 2 490.028 5.024 50 0 JKAALO Cc1c(C(=O)Nc2ccc(C)c(Cl)c2)sc2nc(C)nc(N3CCN(c4cccc[nH+]4)CC3)c12 ZINC000002911821 525654944 /nfs/dbraw/zinc/65/49/44/525654944.db2.gz HKMPFIKDOAJXCP-UHFFFAOYSA-N 1 2 493.036 5.244 50 0 JKAALO Cc1ccc(-c2noc(CCC(=O)Nc3ccc4[nH]c(CCc5ccccc5)[nH+]c4c3)n2)cc1 ZINC000021886284 525874634 /nfs/dbraw/zinc/87/46/34/525874634.db2.gz SSIPWUDIJLUOSD-UHFFFAOYSA-N 1 2 451.530 5.278 50 0 JKAALO Cc1ccc(-c2noc(CCC(=O)Nc3cccc(CCc4[nH]c5ccc(C)cc5[nH+]4)c3)n2)cc1 ZINC000021886237 525874984 /nfs/dbraw/zinc/87/49/84/525874984.db2.gz PGCBOGVFHCHFHB-UHFFFAOYSA-N 1 2 465.557 5.586 50 0 JKAALO Cc1ccc(-c2noc(CCC(=O)Nc3cccc(CCc4[nH]c5cc(C)ccc5[nH+]4)c3)n2)cc1 ZINC000021886237 525874991 /nfs/dbraw/zinc/87/49/91/525874991.db2.gz PGCBOGVFHCHFHB-UHFFFAOYSA-N 1 2 465.557 5.586 50 0 JKAALO C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(C[NH+]2CCC(c3nc4ccccc4s3)CC2)C1=O ZINC000016358087 525894694 /nfs/dbraw/zinc/89/46/94/525894694.db2.gz DVJHYFHEPULCLF-MHZLTWQESA-N 1 2 470.598 5.054 50 0 JKAALO COc1cccc(C[N@H+](Cc2nc(C(=O)N(C)Cc3ccccc3)co2)[C@@H](C)c2ccccc2)c1 ZINC000036073558 525923977 /nfs/dbraw/zinc/92/39/77/525923977.db2.gz NZDJIANFEQPXGM-QFIPXVFZSA-N 1 2 469.585 5.719 50 0 JKAALO COc1cccc(C[N@@H+](Cc2nc(C(=O)N(C)Cc3ccccc3)co2)[C@@H](C)c2ccccc2)c1 ZINC000036073558 525923982 /nfs/dbraw/zinc/92/39/82/525923982.db2.gz NZDJIANFEQPXGM-QFIPXVFZSA-N 1 2 469.585 5.719 50 0 JKAALO CSc1ccc(CNC(=O)c2ccc3cc[nH+]c(N4CCN(c5ccccc5)CC4)c3c2)cc1 ZINC000065002528 526002240 /nfs/dbraw/zinc/00/22/40/526002240.db2.gz YSIUOLFLPQYSBE-UHFFFAOYSA-N 1 2 468.626 5.213 50 0 JKAALO CSc1ccc(NC(=O)N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000020439734 526029474 /nfs/dbraw/zinc/02/94/74/526029474.db2.gz MXCQZQYXGVKONS-UHFFFAOYSA-N 1 2 453.558 5.626 50 0 JKAALO Cc1ccc(C(=O)N(Cc2ccco2)Cc2cc3ccc(C)cc3[nH+]c2N2CCC[C@H](O)C2)cc1 ZINC000014991943 526077035 /nfs/dbraw/zinc/07/70/35/526077035.db2.gz ABVUUYOVBXHARZ-VWLOTQADSA-N 1 2 469.585 5.248 50 0 JKAALO C[C@@H](c1ccccc1)[N@H+](Cc1nc(C(=O)NCc2ccccc2)co1)Cc1cccc(C(F)(F)F)c1 ZINC000036083138 526090753 /nfs/dbraw/zinc/09/07/53/526090753.db2.gz VYMGIPJDLOPTAZ-FQEVSTJZSA-N 1 2 493.529 6.387 50 0 JKAALO C[C@@H](c1ccccc1)[N@@H+](Cc1nc(C(=O)NCc2ccccc2)co1)Cc1cccc(C(F)(F)F)c1 ZINC000036083138 526090761 /nfs/dbraw/zinc/09/07/61/526090761.db2.gz VYMGIPJDLOPTAZ-FQEVSTJZSA-N 1 2 493.529 6.387 50 0 JKAALO C[C@@H](c1ccccc1)[N@H+](Cc1nc(C(=O)NC[C@@H]2CCCO2)co1)Cc1cccc(C(F)(F)F)c1 ZINC000036083152 526091572 /nfs/dbraw/zinc/09/15/72/526091572.db2.gz ZQELLRRCSZWSJP-AVRDEDQJSA-N 1 2 487.522 5.366 50 0 JKAALO C[C@@H](c1ccccc1)[N@@H+](Cc1nc(C(=O)NC[C@@H]2CCCO2)co1)Cc1cccc(C(F)(F)F)c1 ZINC000036083152 526091580 /nfs/dbraw/zinc/09/15/80/526091580.db2.gz ZQELLRRCSZWSJP-AVRDEDQJSA-N 1 2 487.522 5.366 50 0 JKAALO C[C@@H](c1ccccc1)[N@H+](Cc1nc(C(=O)NCc2ccco2)co1)Cc1ccc(C(C)(C)C)cc1 ZINC000036063898 526091804 /nfs/dbraw/zinc/09/18/04/526091804.db2.gz IYDZOKBZRITITR-NRFANRHFSA-N 1 2 471.601 6.259 50 0 JKAALO C[C@@H](c1ccccc1)[N@@H+](Cc1nc(C(=O)NCc2ccco2)co1)Cc1ccc(C(C)(C)C)cc1 ZINC000036063898 526091813 /nfs/dbraw/zinc/09/18/13/526091813.db2.gz IYDZOKBZRITITR-NRFANRHFSA-N 1 2 471.601 6.259 50 0 JKAALO C[C@H](c1ccccc1)[N@H+](Cc1nc(C(=O)NCc2ccco2)co1)Cc1ccc(C(C)(C)C)cc1 ZINC000036063899 526094731 /nfs/dbraw/zinc/09/47/31/526094731.db2.gz IYDZOKBZRITITR-OAQYLSRUSA-N 1 2 471.601 6.259 50 0 JKAALO C[C@H](c1ccccc1)[N@@H+](Cc1nc(C(=O)NCc2ccco2)co1)Cc1ccc(C(C)(C)C)cc1 ZINC000036063899 526094736 /nfs/dbraw/zinc/09/47/36/526094736.db2.gz IYDZOKBZRITITR-OAQYLSRUSA-N 1 2 471.601 6.259 50 0 JKAALO Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N[C@H](c3[nH+]ccn3C)c3ccc(Cl)cc3)c2n1 ZINC000012520646 526132857 /nfs/dbraw/zinc/13/28/57/526132857.db2.gz JQZIUZYLLSQKFP-FQEVSTJZSA-N 1 2 489.790 5.522 50 0 JKAALO C[C@H](c1nnc(-c2cccs2)o1)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022920263 526188037 /nfs/dbraw/zinc/18/80/37/526188037.db2.gz MVJFQGJMGVIBDS-QGZVFWFLSA-N 1 2 466.557 5.545 50 0 JKAALO C[C@H](c1nnc(SCC(=O)N[C@H](c2cccs2)c2ccccc2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000012515012 526189990 /nfs/dbraw/zinc/18/99/90/526189990.db2.gz RHGZCFXKUYYPRX-HXOBKFHXSA-N 1 2 495.649 5.088 50 0 JKAALO C[C@H](c1nnc(SCc2csc(COc3ccc(F)cc3)n2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000012516856 526190253 /nfs/dbraw/zinc/19/02/53/526190253.db2.gz ULMVGZOTGAFYPI-OAHLLOKOSA-N 1 2 487.601 5.496 50 0 JKAALO Cc1cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccc(N2CCC(C)CC2)[nH+]c1 ZINC000033128471 526254473 /nfs/dbraw/zinc/25/44/73/526254473.db2.gz NXEDFRIFYHBWOZ-UHFFFAOYSA-N 1 2 485.676 5.305 50 0 JKAALO Cc1ccc(C)c(-c2csc3[nH]c(C[N@@H+](Cc4ccco4)C[C@H](O)Cc4ccccc4)nc(=O)c23)c1 ZINC000036206507 526256086 /nfs/dbraw/zinc/25/60/86/526256086.db2.gz MGYYNSQWIPGXTI-JOCHJYFZSA-N 1 2 499.636 5.467 50 0 JKAALO Cc1ccc(C)c(-c2csc3[nH]c(C[N@H+](Cc4ccco4)C[C@H](O)Cc4ccccc4)nc(=O)c23)c1 ZINC000036206507 526256088 /nfs/dbraw/zinc/25/60/88/526256088.db2.gz MGYYNSQWIPGXTI-JOCHJYFZSA-N 1 2 499.636 5.467 50 0 JKAALO O=C(C1CCC1)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000022663511 526294920 /nfs/dbraw/zinc/29/49/20/526294920.db2.gz JDWNWKHSKULWII-QHCPKHFHSA-N 1 2 480.958 5.561 50 0 JKAALO Fc1ccc(OCc2nc(CSc3[nH+]cnc4c3cnn4-c3ccc(F)cc3)cs2)cc1 ZINC000014803980 526359200 /nfs/dbraw/zinc/35/92/00/526359200.db2.gz NIQPYNXMGCMSQC-UHFFFAOYSA-N 1 2 467.526 5.422 50 0 JKAALO O=C(NCCn1c(CCc2ccccc2)[nH+]c2ccccc21)Nc1ccccc1Br ZINC000033252146 526467294 /nfs/dbraw/zinc/46/72/94/526467294.db2.gz KSUBBQDRRSXUMI-UHFFFAOYSA-N 1 2 463.379 5.406 50 0 JKAALO O=C(c1cc(-c2ccccn2)nc2ccc(Cl)cc21)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000016392195 526593278 /nfs/dbraw/zinc/59/32/78/526593278.db2.gz OGLSKLUYPFZCKX-RMKNXTFCSA-N 1 2 468.988 5.421 50 0 JKAALO Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1C[N@@H+]1CCCC[C@H]1c1nc2ccccc2[nH]1 ZINC000012306010 526729072 /nfs/dbraw/zinc/72/90/72/526729072.db2.gz UVRRPFLARMTLSH-FQEVSTJZSA-N 1 2 450.926 5.636 50 0 JKAALO Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1C[N@H+]1CCCC[C@H]1c1nc2ccccc2[nH]1 ZINC000012306010 526729074 /nfs/dbraw/zinc/72/90/74/526729074.db2.gz UVRRPFLARMTLSH-FQEVSTJZSA-N 1 2 450.926 5.636 50 0 JKAALO Cc1oc(-c2cccc(C)c2)nc1CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccccc1)CC2 ZINC000033287192 526734532 /nfs/dbraw/zinc/73/45/32/526734532.db2.gz GUUNVRNOHSYAKF-UHFFFAOYSA-N 1 2 458.587 5.305 50 0 JKAALO Cc1oc(-c2cccc(C)c2)nc1CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccccc1)CC2 ZINC000033287192 526734537 /nfs/dbraw/zinc/73/45/37/526734537.db2.gz GUUNVRNOHSYAKF-UHFFFAOYSA-N 1 2 458.587 5.305 50 0 JKAALO O=C(NCc1ccccc1)c1ccc2cc[nH+]c(N3CCN(c4ccc(Cl)cc4)CC3)c2c1 ZINC000065002102 526739287 /nfs/dbraw/zinc/73/92/87/526739287.db2.gz RFMDZIGFBKTUNC-UHFFFAOYSA-N 1 2 456.977 5.145 50 0 JKAALO Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(Nc2cc(-n3cccn3)nc(C)[nH+]2)cc1 ZINC000042380448 526850263 /nfs/dbraw/zinc/85/02/63/526850263.db2.gz LRMRSVPTBMIAKU-UHFFFAOYSA-N 1 2 485.935 5.583 50 0 JKAALO O=C(c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(C(F)(F)F)cc2)n1)N1CCCC1 ZINC000036072182 526897347 /nfs/dbraw/zinc/89/73/47/526897347.db2.gz RKIWAKNQWQIZLE-UHFFFAOYSA-N 1 2 496.533 5.656 50 0 JKAALO O=C(c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(C(F)(F)F)cc2)n1)N1CCCC1 ZINC000036072182 526897351 /nfs/dbraw/zinc/89/73/51/526897351.db2.gz RKIWAKNQWQIZLE-UHFFFAOYSA-N 1 2 496.533 5.656 50 0 JKAALO Clc1ccc2[nH+]c(-c3ccc(N4CCOCC4)cc3)c(Nc3ccc4c(c3)OCCO4)n2c1 ZINC000004765268 526969684 /nfs/dbraw/zinc/96/96/84/526969684.db2.gz SDUPKVCMUJNRHK-UHFFFAOYSA-N 1 2 462.937 5.006 50 0 JKAALO Cc1nc(NCc2ccc3c(c2)OCCO3)sc1-c1ccn(CCCc2cccc(C)[nH+]2)n1 ZINC000014995892 526999225 /nfs/dbraw/zinc/99/92/25/526999225.db2.gz PVYOALNXFNKBPD-UHFFFAOYSA-N 1 2 461.591 5.035 50 0 JKAALO Cn1c(COc2ccc(C3CCCCC3)cc2)nn(C[NH+]2CCC(c3ccccc3)CC2)c1=S ZINC000016363599 527064026 /nfs/dbraw/zinc/06/40/26/527064026.db2.gz VTLWJQXESDZQFS-UHFFFAOYSA-N 1 2 476.690 6.415 50 0 JKAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1)Nc1ccc(Oc2ccccc2)cc1 ZINC000002443693 527073643 /nfs/dbraw/zinc/07/36/43/527073643.db2.gz OQGBKVOWXAQRRC-UHFFFAOYSA-N 1 2 453.527 5.339 50 0 JKAALO Cc1[nH]c2c([nH+]1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)CC2 ZINC000012503187 527091367 /nfs/dbraw/zinc/09/13/67/527091367.db2.gz IKENVDNFQMCRTR-UHFFFAOYSA-N 1 2 498.586 6.507 50 0 fda JKAALO O=C(Nc1ccc(Cl)cc1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccccc2C(F)(F)F)CC1 ZINC000036311283 527180244 /nfs/dbraw/zinc/18/02/44/527180244.db2.gz NXYHHFKXIPZABV-QFIPXVFZSA-N 1 2 493.957 5.314 50 0 JKAALO O=S(=O)(c1ccc(Cl)cc1)N(c1ccc(F)cc1)C1CC[NH+](Cc2c(F)cccc2F)CC1 ZINC000037570690 527271631 /nfs/dbraw/zinc/27/16/31/527271631.db2.gz XGOZJWHLMOBMDK-UHFFFAOYSA-N 1 2 494.966 5.617 50 0 JKAALO O=C(Nc1ccccc1F)c1ccc2cc[nH+]c(N3CCN(c4ccc(Cl)cc4)CC3)c2c1 ZINC000065002104 527423094 /nfs/dbraw/zinc/42/30/94/527423094.db2.gz XQPXHAXSGCFSHC-UHFFFAOYSA-N 1 2 460.940 5.606 50 0 JKAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1)c1ccc(Cl)cc1 ZINC000016263164 527453261 /nfs/dbraw/zinc/45/32/61/527453261.db2.gz QKDKTQQABSXDEV-QHCPKHFHSA-N 1 2 493.032 5.158 50 0 JKAALO OC(c1ccc(C[N@@H+](Cc2ccco2)C[C@H]2CCCO2)o1)(c1cccc(F)c1)c1cccc(F)c1 ZINC000036157256 527503944 /nfs/dbraw/zinc/50/39/44/527503944.db2.gz CDOLZFVHDQTHPL-RUZDIDTESA-N 1 2 479.523 5.616 50 0 JKAALO OC(c1ccc(C[N@H+](Cc2ccco2)C[C@H]2CCCO2)o1)(c1cccc(F)c1)c1cccc(F)c1 ZINC000036157256 527503954 /nfs/dbraw/zinc/50/39/54/527503954.db2.gz CDOLZFVHDQTHPL-RUZDIDTESA-N 1 2 479.523 5.616 50 0 JKAALO Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)N[C@H](c3[nH+]ccn3C)c3ccc(Cl)cc3)cc12 ZINC000016262990 527530393 /nfs/dbraw/zinc/53/03/93/527530393.db2.gz SDVKWECYDCENSL-NRFANRHFSA-N 1 2 479.968 5.441 50 0 JKAALO Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2F)c1C[N@@H+](Cc1ccco1)C[C@H](C)O ZINC000036304077 527548446 /nfs/dbraw/zinc/54/84/46/527548446.db2.gz SGGFDEUSDKYHQP-KRWDZBQOSA-N 1 2 453.489 5.227 50 0 JKAALO Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2F)c1C[N@H+](Cc1ccco1)C[C@H](C)O ZINC000036304077 527548452 /nfs/dbraw/zinc/54/84/52/527548452.db2.gz SGGFDEUSDKYHQP-KRWDZBQOSA-N 1 2 453.489 5.227 50 0 JKAALO Cc1nn(-c2ccccc2)c(Oc2ccccc2)c1C[N@@H+](Cc1ccco1)C[C@H](O)Cc1ccccc1 ZINC000036308341 527550553 /nfs/dbraw/zinc/55/05/53/527550553.db2.gz NUDPLBKAJIPJHV-HHHXNRCGSA-N 1 2 493.607 6.172 50 0 JKAALO Cc1nn(-c2ccccc2)c(Oc2ccccc2)c1C[N@H+](Cc1ccco1)C[C@H](O)Cc1ccccc1 ZINC000036308341 527550556 /nfs/dbraw/zinc/55/05/56/527550556.db2.gz NUDPLBKAJIPJHV-HHHXNRCGSA-N 1 2 493.607 6.172 50 0 JKAALO Cc1nn(-c2ccccc2)c(Oc2ccccc2)c1C[N@@H+](Cc1ccco1)C[C@@H](O)Cc1ccccc1 ZINC000036308345 527550916 /nfs/dbraw/zinc/55/09/16/527550916.db2.gz NUDPLBKAJIPJHV-MHZLTWQESA-N 1 2 493.607 6.172 50 0 JKAALO Cc1nn(-c2ccccc2)c(Oc2ccccc2)c1C[N@H+](Cc1ccco1)C[C@@H](O)Cc1ccccc1 ZINC000036308345 527550920 /nfs/dbraw/zinc/55/09/20/527550920.db2.gz NUDPLBKAJIPJHV-MHZLTWQESA-N 1 2 493.607 6.172 50 0 JKAALO Cc1nn(-c2ccccc2)c(Oc2ccccc2)c1C[N@@H+](Cc1ccco1)C[C@@H](O)COCC(C)C ZINC000036308352 527550936 /nfs/dbraw/zinc/55/09/36/527550936.db2.gz QZIALMIDOHFBMU-RUZDIDTESA-N 1 2 489.616 5.602 50 0 JKAALO Cc1nn(-c2ccccc2)c(Oc2ccccc2)c1C[N@H+](Cc1ccco1)C[C@@H](O)COCC(C)C ZINC000036308352 527550939 /nfs/dbraw/zinc/55/09/39/527550939.db2.gz QZIALMIDOHFBMU-RUZDIDTESA-N 1 2 489.616 5.602 50 0 JKAALO O=C(NCCC1=CCCCC1)c1ccc2cc[nH+]c(N3CCN(c4ccc(F)cc4)CC3)c2c1 ZINC000065002250 527625989 /nfs/dbraw/zinc/62/59/89/527625989.db2.gz SXNCSEKSBHALAH-UHFFFAOYSA-N 1 2 458.581 5.321 50 0 JKAALO FC(F)(F)c1cccc(N2CC[NH+]([C@H](c3nnc(-c4ccccc4Cl)o3)c3ccccc3)CC2)c1 ZINC000020509643 527685544 /nfs/dbraw/zinc/68/55/44/527685544.db2.gz WTBKOXCDAQQCGN-QHCPKHFHSA-N 1 2 498.936 6.320 50 0 JKAALO CCc1[nH+]c(C2CC2)nc(N2CCN(C(=O)c3cccs3)CC2)c1Cc1cccc(Cl)c1 ZINC000096316846 536127480 /nfs/dbraw/zinc/12/74/80/536127480.db2.gz XVQLWUJWESKTRM-UHFFFAOYSA-N 1 2 467.038 5.185 50 0 JKAALO CCc1[nH+]c(C2CC2)nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c1Cc1cccc(Cl)c1 ZINC000096316843 536127755 /nfs/dbraw/zinc/12/77/55/536127755.db2.gz HDMTWSPMEMEGJF-UHFFFAOYSA-N 1 2 495.454 5.776 50 0 JKAALO Cc1nc(N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)c(Cc2ccc(Cl)cc2)c(C)[nH+]1 ZINC000000697399 553760548 /nfs/dbraw/zinc/76/05/48/553760548.db2.gz QXHKFFIXIBJZTQ-UHFFFAOYSA-N 1 2 488.941 5.319 50 0 JKAALO COc1ccc(CC[N@H+](Cc2nc(C(=O)N3CCCCC3)cs2)Cc2ccc(F)cc2)cc1OC ZINC000000700605 553760804 /nfs/dbraw/zinc/76/08/04/553760804.db2.gz LTTQRQYDYVZLAX-UHFFFAOYSA-N 1 2 497.636 5.170 50 0 JKAALO COc1ccc(CC[N@@H+](Cc2nc(C(=O)N3CCCCC3)cs2)Cc2ccc(F)cc2)cc1OC ZINC000000700605 553760805 /nfs/dbraw/zinc/76/08/05/553760805.db2.gz LTTQRQYDYVZLAX-UHFFFAOYSA-N 1 2 497.636 5.170 50 0 JKAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)C[N@H+](CC(=O)c1ccc(Br)cc1)C2 ZINC000000730639 553775595 /nfs/dbraw/zinc/77/55/95/553775595.db2.gz HWBRJXKDSYCVRE-QFIPXVFZSA-N 1 2 466.375 5.297 50 0 JKAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)C[N@@H+](CC(=O)c1ccc(Br)cc1)C2 ZINC000000730639 553775596 /nfs/dbraw/zinc/77/55/96/553775596.db2.gz HWBRJXKDSYCVRE-QFIPXVFZSA-N 1 2 466.375 5.297 50 0 JKAALO C[C@H](Nc1nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)[nH+]c2ccccc21)c1ccccc1 ZINC000001105630 553908842 /nfs/dbraw/zinc/90/88/42/553908842.db2.gz KXPJFPAUWAFATE-IBGZPJMESA-N 1 2 471.992 5.419 50 0 JKAALO Cc1ccc(C(=O)[C@@H]2C[N@@H+](C)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)c2ccc(C)cc2)cc1 ZINC000001402580 553966387 /nfs/dbraw/zinc/96/63/87/553966387.db2.gz INDKDCSHSMWSOF-PZUNEJSGSA-N 1 2 466.408 6.595 50 0 JKAALO Cc1ccc(C(=O)[C@@H]2C[N@H+](C)[C@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)c2ccc(C)cc2)cc1 ZINC000001402580 553966390 /nfs/dbraw/zinc/96/63/90/553966390.db2.gz INDKDCSHSMWSOF-PZUNEJSGSA-N 1 2 466.408 6.595 50 0 JKAALO CC[NH+](CC)c1ccc(Nc2nc(-c3sc(NC(=O)c4ccccc4)nc3C)cs2)cc1 ZINC000001895770 554001048 /nfs/dbraw/zinc/00/10/48/554001048.db2.gz BCEIMCPLBKSXDP-UHFFFAOYSA-N 1 2 463.632 6.417 50 0 JKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)CCc3ccccc3)c2cc1OC ZINC000002094241 554038176 /nfs/dbraw/zinc/03/81/76/554038176.db2.gz IKIMFFXSZLJZRG-UHFFFAOYSA-N 1 2 486.568 5.431 50 0 biogenic JKAALO COc1ccccc1[C@H]1N(c2ccc(Cl)cc2)N=C(C(C)=O)N1c1ccc([NH+]2CCCCC2)cc1 ZINC000002177916 554078071 /nfs/dbraw/zinc/07/80/71/554078071.db2.gz QOZZYENYOQJTIH-MUUNZHRXSA-N 1 2 489.019 6.267 50 0 JKAALO COc1ccccc1[C@@H]1N(c2ccc(Cl)cc2)N=C(C(C)=O)N1c1ccc([NH+]2CCCC2)cc1 ZINC000002177875 554078126 /nfs/dbraw/zinc/07/81/26/554078126.db2.gz PGHLIMUYUSXGAJ-MHZLTWQESA-N 1 2 474.992 5.877 50 0 JKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)C3CCCCC3)c2cc1OC ZINC000002199014 554090501 /nfs/dbraw/zinc/09/05/01/554090501.db2.gz CEXXJOUBKACANZ-UHFFFAOYSA-N 1 2 464.562 5.379 50 0 JKAALO O=C(C[NH+]1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)Nc1cc(Cl)ccc1Cl ZINC000002219073 554099846 /nfs/dbraw/zinc/09/98/46/554099846.db2.gz PTCYMWJZGQAWGQ-UHFFFAOYSA-N 1 2 469.412 5.580 50 0 JKAALO Fc1ccccc1[C@@H]1C2=C([NH+]=C3N=CNN31)c1cc(Cl)ccc1O[C@@H]2c1ccccc1Cl ZINC000002246908 554111903 /nfs/dbraw/zinc/11/19/03/554111903.db2.gz KSMMVGDQKVNGEL-DHIUTWEWSA-N 1 2 465.315 5.937 50 0 JKAALO Fc1ccccc1[C@@H]1C2=C([NH+]=C3N=CNN31)c1cc(Cl)ccc1O[C@@H]2c1ccc(Cl)cc1 ZINC000002250969 554114997 /nfs/dbraw/zinc/11/49/97/554114997.db2.gz PFKFTMMGLLXYOR-DHIUTWEWSA-N 1 2 465.315 5.937 50 0 JKAALO Fc1ccccc1[C@@H]1C2=C([NH+]=C3N=CNN31)c1ccccc1O[C@@H]2c1cccc(Br)c1 ZINC000002255267 554118316 /nfs/dbraw/zinc/11/83/16/554118316.db2.gz PZLAQUPOYSUPAB-DHIUTWEWSA-N 1 2 475.321 5.392 50 0 JKAALO COc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccs2)N2NC=NC2=[NH+]3)cc1OC ZINC000002257884 554119936 /nfs/dbraw/zinc/11/99/36/554119936.db2.gz UPFFEFTWYMTOKW-DHIUTWEWSA-N 1 2 478.961 5.223 50 0 JKAALO COc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2F)N2NC=NC2=[NH+]3)c(OC)c1 ZINC000002395359 554182179 /nfs/dbraw/zinc/18/21/79/554182179.db2.gz OAHBZIVHPFEUIW-JWQCQUIFSA-N 1 2 490.922 5.301 50 0 JKAALO COc1ccc(OC)c([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccs2)N2NC=NC2=[NH+]3)c1 ZINC000002542266 554233770 /nfs/dbraw/zinc/23/37/70/554233770.db2.gz FQXZFXWNCSZHQP-DHIUTWEWSA-N 1 2 478.961 5.223 50 0 JKAALO COc1ccc2c(c1)C1=C([C@@H](c3ccc(Cl)cc3)O2)[C@@H](c2ccc(F)cc2)N2NC=NC2=[NH+]1 ZINC000002542244 554233867 /nfs/dbraw/zinc/23/38/67/554233867.db2.gz NBAYWSXBWUEQIL-DNQXCXABSA-N 1 2 460.896 5.292 50 0 JKAALO CC[C@@H](C)c1ccc(NC(=O)CSc2nnc([C@H](C)[NH+](C)C)n2Cc2ccccc2)cc1 ZINC000002625210 554249054 /nfs/dbraw/zinc/24/90/54/554249054.db2.gz GRWBFEIDUVJSDL-MOPGFXCFSA-N 1 2 451.640 5.193 50 0 JKAALO COc1cc(C[N@H+](C)CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)ccc1OC(F)F ZINC000002650536 554266293 /nfs/dbraw/zinc/26/62/93/554266293.db2.gz JWMUFGRKAFQMTH-UHFFFAOYSA-N 1 2 488.918 5.252 50 0 JKAALO COc1cc(C[N@@H+](C)CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)ccc1OC(F)F ZINC000002650536 554266296 /nfs/dbraw/zinc/26/62/96/554266296.db2.gz JWMUFGRKAFQMTH-UHFFFAOYSA-N 1 2 488.918 5.252 50 0 JKAALO CC[C@@H](c1nnc(SCC(=O)Nc2ccc(C)cc2Cl)n1Cc1ccccc1)[NH+](C)C ZINC000002650359 554266405 /nfs/dbraw/zinc/26/64/05/554266405.db2.gz FJQCNLPLJAMGKA-FQEVSTJZSA-N 1 2 458.031 5.032 50 0 JKAALO C[C@@H](c1nnc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000002655808 554271460 /nfs/dbraw/zinc/27/14/60/554271460.db2.gz WCZDCUNCQHJUDB-ZDUSSCGKSA-N 1 2 499.946 5.173 50 0 JKAALO C[C@H](c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000002657680 554272579 /nfs/dbraw/zinc/27/25/79/554272579.db2.gz QYDSMCLNNRBECB-CYBMUJFWSA-N 1 2 483.947 5.293 50 0 JKAALO CC(=O)Nc1ccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)cc1 ZINC000002714482 554300018 /nfs/dbraw/zinc/30/00/18/554300018.db2.gz LSZVRRDHPIVYPW-UHFFFAOYSA-N 1 2 453.933 6.443 50 0 JKAALO COc1ccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(C(F)(F)F)c2)cc1 ZINC000002714867 554300344 /nfs/dbraw/zinc/30/03/44/554300344.db2.gz HDOJMEDXSABIGP-UHFFFAOYSA-N 1 2 460.459 6.859 50 0 JKAALO COc1ccc(NC(=O)c2c(NC(=O)C[NH+]3CCCC3)sc3c2CC[C@H](C(C)(C)C)C3)c(OC)c1 ZINC000002837135 554370617 /nfs/dbraw/zinc/37/06/17/554370617.db2.gz BGJJMCQIYQBKCG-KRWDZBQOSA-N 1 2 499.677 5.203 50 0 JKAALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4Br)cc3n2)cc1 ZINC000002862231 554389210 /nfs/dbraw/zinc/38/92/10/554389210.db2.gz RTGZFOINVCDWKR-UHFFFAOYSA-N 1 2 478.394 5.590 50 0 JKAALO CC[N@H+](CCCNC(=O)c1ccc(-n2c(=O)c3ccccc3[nH]c2=S)cc1)c1cccc(C)c1 ZINC000002973944 554414998 /nfs/dbraw/zinc/41/49/98/554414998.db2.gz RCQLCKZXWHMZEV-UHFFFAOYSA-N 1 2 472.614 5.003 50 0 JKAALO CC[N@@H+](CCCNC(=O)c1ccc(-n2c(=O)c3ccccc3[nH]c2=S)cc1)c1cccc(C)c1 ZINC000002973944 554415000 /nfs/dbraw/zinc/41/50/00/554415000.db2.gz RCQLCKZXWHMZEV-UHFFFAOYSA-N 1 2 472.614 5.003 50 0 JKAALO C/C(=C\c1c(C)nn(-c2ccccc2)c1Nc1[nH+]c2ccccc2n1Cc1ccccc1)c1ccccc1 ZINC000003290049 554444143 /nfs/dbraw/zinc/44/41/43/554444143.db2.gz JLYVQVBBWSUHFV-ZNTNEXAZSA-N 1 2 495.630 7.883 50 0 JKAALO COc1ccccc1[C@H]1c2c(C)nn(-c3ccccc3)c2[NH+]=C2N(Cc3ccccc3)c3ccccc3N21 ZINC000003289878 554444170 /nfs/dbraw/zinc/44/41/70/554444170.db2.gz BKRXYZPPEGPKKI-PMERELPUSA-N 1 2 497.602 6.807 50 0 JKAALO Cc1ccccc1Nc1c(-c2cccc(Br)c2)[nH+]c2ccc(Br)cn21 ZINC000004793957 554480720 /nfs/dbraw/zinc/48/07/20/554480720.db2.gz IRRMBQNQRIEZMD-UHFFFAOYSA-N 1 2 457.169 6.578 50 0 JKAALO Cc1ccc(Nc2c(-c3cc(Br)ccc3Cl)[nH+]c3ccc(Br)cn32)cc1 ZINC000004793987 554480818 /nfs/dbraw/zinc/48/08/18/554480818.db2.gz PFKPDNIEPZJTLL-UHFFFAOYSA-N 1 2 491.614 7.232 50 0 JKAALO Cc1ccccc1Nc1c(-c2ccc(N3CCOCC3)cc2)[nH+]c2ccc(Br)cn21 ZINC000004793969 554480786 /nfs/dbraw/zinc/48/07/86/554480786.db2.gz LYEMUUKCCNZAPR-UHFFFAOYSA-N 1 2 463.379 5.652 50 0 JKAALO CCCCCCn1c2ccccc2[nH+]c1NCc1ccccc1NS(=O)(=O)c1ccc(C)cc1 ZINC000006023603 554500671 /nfs/dbraw/zinc/50/06/71/554500671.db2.gz FQCVHQHWQNKLNG-UHFFFAOYSA-N 1 2 476.646 6.338 50 0 JKAALO CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)[nH+]c(C)n3-c2ccccc2)cc1 ZINC000006198980 554519782 /nfs/dbraw/zinc/51/97/82/554519782.db2.gz CEOAFXQQPJBDTN-UHFFFAOYSA-N 1 2 490.629 5.397 50 0 JKAALO Cc1ccc(OC[C@@H](O)C[N@@H+]2CCn3c4ccc(C5CCCCC5)cc4c4c3[C@@H]2CCC4)cc1 ZINC000006245557 554521938 /nfs/dbraw/zinc/52/19/38/554521938.db2.gz DBPRTXMMIJEAHQ-OUTSHDOLSA-N 1 2 458.646 6.130 50 0 JKAALO Cc1ccc(OC[C@@H](O)C[N@H+]2CCn3c4ccc(C5CCCCC5)cc4c4c3[C@@H]2CCC4)cc1 ZINC000006245557 554521941 /nfs/dbraw/zinc/52/19/41/554521941.db2.gz DBPRTXMMIJEAHQ-OUTSHDOLSA-N 1 2 458.646 6.130 50 0 JKAALO COc1cc([C@H](Nc2cccc[nH+]2)c2c(C)c(C)sc2NC(=O)c2ccco2)cc(OC)c1OC ZINC000008385108 554568131 /nfs/dbraw/zinc/56/81/31/554568131.db2.gz DQPIGCMFIDWNOK-QHCPKHFHSA-N 1 2 493.585 5.833 50 0 JKAALO C[C@H](c1nnc(S[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000008747104 554650317 /nfs/dbraw/zinc/65/03/17/554650317.db2.gz UDFVNYLJSZVULS-UZUQRXQVSA-N 1 2 493.583 5.640 50 0 JKAALO CCc1ccc(N(C(C)=O)c2nc(C[NH2+][C@H](c3ccc4c(c3)OCCCO4)C(C)C)cs2)cc1 ZINC000008749966 554652052 /nfs/dbraw/zinc/65/20/52/554652052.db2.gz WRIJQNMGDHYCPK-SANMLTNESA-N 1 2 479.646 6.038 50 0 JKAALO CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3[nH+]c4ccccc4n32)cc1OC ZINC000008816185 554697833 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/nfs/dbraw/zinc/83/12/26/554831226.db2.gz OFGVVPWDLMSCIB-HSZRJFAPSA-N 1 2 463.603 5.498 50 0 JKAALO C[C@H](c1nnc(SCC(=O)N2c3ccccc3C[C@H]2C)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000008965769 554840849 /nfs/dbraw/zinc/84/08/49/554840849.db2.gz COKOMVUOIDZXJN-RTBURBONSA-N 1 2 479.625 5.023 50 0 JKAALO O=C(CSc1[nH+]cnc2c1cnn2Cc1ccccc1)Nc1ccccc1-c1ccccc1 ZINC000009087897 554889662 /nfs/dbraw/zinc/88/96/62/554889662.db2.gz PHDMMCVVJGMQKH-UHFFFAOYSA-N 1 2 451.555 5.272 50 0 JKAALO C[C@@H](c1nnc(SCC(=O)N(c2ccccc2)C2CCCCC2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000009101243 554896535 /nfs/dbraw/zinc/89/65/35/554896535.db2.gz FFRJDNRWHJECOG-IBGZPJMESA-N 1 2 498.096 6.001 50 0 JKAALO CCN(C(=O)CSc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1)c1cccc2ccccc21 ZINC000009103133 554896993 /nfs/dbraw/zinc/89/69/93/554896993.db2.gz GEIFOPAVEJXTLF-GOSISDBHSA-N 1 2 494.064 5.842 50 0 JKAALO CCn1c2ccccc2[nH+]c1NCc1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)cc1 ZINC000009113528 554900794 /nfs/dbraw/zinc/90/07/94/554900794.db2.gz 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JKAALO C[C@H]1c2cc3c(cc2CC[N@H+]1CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)OCCCO3 ZINC000009128824 554926188 /nfs/dbraw/zinc/92/61/88/554926188.db2.gz NYELNXXHAODJRO-ZDUSSCGKSA-N 1 2 454.876 5.078 50 0 JKAALO C[C@H]1c2cc3c(cc2CC[N@@H+]1CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)OCCCO3 ZINC000009128824 554926190 /nfs/dbraw/zinc/92/61/90/554926190.db2.gz NYELNXXHAODJRO-ZDUSSCGKSA-N 1 2 454.876 5.078 50 0 JKAALO COc1ccc(C2=C/C(=C3/N=C(c4ccccc4)OC3=O)c3ccccc3O2)cc1Cn1cc[nH+]c1 ZINC000009129666 554928310 /nfs/dbraw/zinc/92/83/10/554928310.db2.gz MVQRFRAFDGNSCY-VYIQYICTSA-N 1 2 475.504 5.088 50 0 JKAALO COc1cc(C(=O)Nc2ccc3[nH+]c(Nc4cccc(Cl)c4)cc(C)c3c2)ccc1Br ZINC000009153329 554942613 /nfs/dbraw/zinc/94/26/13/554942613.db2.gz NLDXDMVSJODBAP-UHFFFAOYSA-N 1 2 496.792 6.964 50 0 JKAALO O=C(COc1ccccc1C1SCCS1)Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2 ZINC000009165585 554951109 /nfs/dbraw/zinc/95/11/09/554951109.db2.gz VZPWGRCGLSTFRR-UHFFFAOYSA-N 1 2 483.684 5.198 50 0 JKAALO O=C(COc1ccccc1C1SCCS1)Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000009165585 554951112 /nfs/dbraw/zinc/95/11/12/554951112.db2.gz VZPWGRCGLSTFRR-UHFFFAOYSA-N 1 2 483.684 5.198 50 0 JKAALO CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc([C@@H](C)[NH+]3CCCCC3)n2-c2ccc(F)cc2)c1C ZINC000009208555 554977002 /nfs/dbraw/zinc/97/70/02/554977002.db2.gz OYZDXTUEDCETMQ-MJGOQNOKSA-N 1 2 497.640 5.464 50 0 JKAALO COc1ccc(Nc2c(-c3c(C)nn(-c4ccccc4)c3C)[nH+]c3ccc(Cl)cn32)cc1OC ZINC000009210713 554980220 /nfs/dbraw/zinc/98/02/20/554980220.db2.gz KHDMLKLCIYSGSH-UHFFFAOYSA-N 1 2 473.964 6.218 50 0 JKAALO CC[N@H+](CCCNC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(Cl)cc1)c1cccc(C)c1 ZINC000009229119 555003318 /nfs/dbraw/zinc/00/33/18/555003318.db2.gz VSUJGFHKJSRXDN-UHFFFAOYSA-N 1 2 488.075 6.915 50 0 JKAALO CC[N@@H+](CCCNC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(Cl)cc1)c1cccc(C)c1 ZINC000009229119 555003320 /nfs/dbraw/zinc/00/33/20/555003320.db2.gz VSUJGFHKJSRXDN-UHFFFAOYSA-N 1 2 488.075 6.915 50 0 JKAALO COc1ccccc1NC(=O)c1ccc(NC(=O)C[N@@H+]2CCC[C@@H]2c2nc3ccccc3s2)cc1 ZINC000009245094 555020681 /nfs/dbraw/zinc/02/06/81/555020681.db2.gz ZHKCRAKIEFIUFD-JOCHJYFZSA-N 1 2 486.597 5.333 50 0 JKAALO COc1ccccc1NC(=O)c1ccc(NC(=O)C[N@H+]2CCC[C@@H]2c2nc3ccccc3s2)cc1 ZINC000009245094 555020683 /nfs/dbraw/zinc/02/06/83/555020683.db2.gz ZHKCRAKIEFIUFD-JOCHJYFZSA-N 1 2 486.597 5.333 50 0 JKAALO C[C@H](c1nnc(SCc2cc3ccccc3nc2Cl)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000009245047 555020716 /nfs/dbraw/zinc/02/07/16/555020716.db2.gz MOJKCYALSYIVQZ-CQSZACIVSA-N 1 2 458.418 6.037 50 0 JKAALO C[C@H](Sc1nnc([C@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1)C(=O)c1c[nH]c2ccccc12 ZINC000009245757 555022153 /nfs/dbraw/zinc/02/21/53/555022153.db2.gz BFSCGXZUYUSWCS-ROUUACIJSA-N 1 2 477.609 5.798 50 0 JKAALO Cc1c(C(=O)N2CCN(c3cccc[nH+]3)CC2)oc2ccc3c(c12)C(=O)CC1(CCCCCC1)O3 ZINC000009251402 555025137 /nfs/dbraw/zinc/02/51/37/555025137.db2.gz KLPCTVMCCAXUQY-UHFFFAOYSA-N 1 2 473.573 5.157 50 0 biogenic JKAALO Cc1noc(C)c1COc1ccc(CC(=O)Nc2nc3c(s2)C[N@H+](Cc2ccccc2)CC3)cc1 ZINC000009255374 555031757 /nfs/dbraw/zinc/03/17/57/555031757.db2.gz QRYYYSTZLYMDMM-UHFFFAOYSA-N 1 2 488.613 5.066 50 0 JKAALO Cc1noc(C)c1COc1ccc(CC(=O)Nc2nc3c(s2)C[N@@H+](Cc2ccccc2)CC3)cc1 ZINC000009255374 555031759 /nfs/dbraw/zinc/03/17/59/555031759.db2.gz QRYYYSTZLYMDMM-UHFFFAOYSA-N 1 2 488.613 5.066 50 0 JKAALO Cc1ccc([C@@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000009288244 555061939 /nfs/dbraw/zinc/06/19/39/555061939.db2.gz WBGPAPHTBGDILS-HSZRJFAPSA-N 1 2 462.475 6.291 50 0 JKAALO COc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009288553 555062420 /nfs/dbraw/zinc/06/24/20/555062420.db2.gz IJTUUBGIEKECMN-SANMLTNESA-N 1 2 452.558 6.096 50 0 JKAALO COc1ccc([C@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)Nc3[nH+]c4ccccc4n32)c(OC)c1 ZINC000009288543 555062471 /nfs/dbraw/zinc/06/24/71/555062471.db2.gz QNJGYXJXCDFTTL-VWLOTQADSA-N 1 2 454.530 5.290 50 0 JKAALO Fc1ccc(Br)cc1-c1[nH+]c2ccc(Cl)cn2c1Nc1ccc2c(c1)OCCO2 ZINC000009289136 555063274 /nfs/dbraw/zinc/06/32/74/555063274.db2.gz YDAYMGAMBXRDJW-UHFFFAOYSA-N 1 2 474.717 6.071 50 0 JKAALO Clc1cccc(-c2nc(N3CCN(c4cccc[nH+]4)CC3)nc3c2COc2ccccc2-3)c1 ZINC000009289905 555064422 /nfs/dbraw/zinc/06/44/22/555064422.db2.gz YFJDULZZBKRECO-UHFFFAOYSA-N 1 2 455.949 5.078 50 0 JKAALO Clc1ccc2c(c1)C1=C([C@@H](c3cccnc3)N3NC=NC3=[NH+]1)[C@H](c1ccc(Br)cc1)O2 ZINC000009291278 555065799 /nfs/dbraw/zinc/06/57/99/555065799.db2.gz TXBAADZXSFIHQJ-YADHBBJMSA-N 1 2 492.764 5.302 50 0 JKAALO COc1ccc([C@H]2C[C@H](c3ccc(Br)cc3)Nc3[nH+]c4ccccc4n32)cc1OC ZINC000009291416 555065807 /nfs/dbraw/zinc/06/58/07/555065807.db2.gz KWUZFLRWASCZCL-TZIWHRDSSA-N 1 2 464.363 5.962 50 0 JKAALO CCCCc1ccc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccc(Br)cc2)cc1 ZINC000009292327 555067634 /nfs/dbraw/zinc/06/76/34/555067634.db2.gz NHTIVMAADASMKD-UHFFFAOYSA-N 1 2 496.434 5.651 50 0 JKAALO Clc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccnc2)N2NC=NC2=[NH+]3)c(Cl)c1 ZINC000009293459 555069064 /nfs/dbraw/zinc/06/90/64/555069064.db2.gz QSFQZOGHCVJBDV-FCHUYYIVSA-N 1 2 482.758 5.846 50 0 JKAALO CSc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=[NH+]3)cc1 ZINC000009309589 555085019 /nfs/dbraw/zinc/08/50/19/555085019.db2.gz LSKTXMXEBRWLGK-DHIUTWEWSA-N 1 2 459.962 5.261 50 0 JKAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccc(Cl)cc1)Nc1ccc(Oc2ccccc2)cc1 ZINC000009332443 555101777 /nfs/dbraw/zinc/10/17/77/555101777.db2.gz WJWARBIJFLRGMH-UHFFFAOYSA-N 1 2 487.972 5.992 50 0 JKAALO CC[C@H](c1nnc(S[C@@H](C)C(=O)c2c(C)[nH]c3ccccc32)n1-c1ccc(OC)cc1)[NH+](C)C ZINC000009338515 555106888 /nfs/dbraw/zinc/10/68/88/555106888.db2.gz IVPRRDYSEMNELQ-HTAPYJJXSA-N 1 2 477.634 5.442 50 0 JKAALO CC(C)c1ccc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccc(Br)cc2)cc1 ZINC000009344807 555110091 /nfs/dbraw/zinc/11/00/91/555110091.db2.gz VMXCHRHOSLLBQU-UHFFFAOYSA-N 1 2 482.407 5.432 50 0 JKAALO Cc1c(Cl)cccc1NC(=O)CSc1[nH+]cnc2c1cnn2-c1ccc(Br)cc1 ZINC000009345355 555111344 /nfs/dbraw/zinc/11/13/44/555111344.db2.gz MEVWMGAZRXMWHU-UHFFFAOYSA-N 1 2 488.798 5.271 50 0 JKAALO CCn1c2ccccc2[nH+]c1NCc1ccc(N2N=C(c3ccccc3)C(C)(C)[C@@H]2c2ccccc2)cc1 ZINC000009375283 555136199 /nfs/dbraw/zinc/13/61/99/555136199.db2.gz WKUPADNALSYHKB-HKBQPEDESA-N 1 2 499.662 7.660 50 0 JKAALO CC[C@@H](c1nnc(S[C@H](C)C(=O)Nc2ccccc2-c2ccccc2)n1Cc1ccccc1)[NH+](C)C ZINC000009375648 555136422 /nfs/dbraw/zinc/13/64/22/555136422.db2.gz XPSZYWZSXOZIBU-RLWLMLJZSA-N 1 2 499.684 6.125 50 0 JKAALO C[C@@H](c1nnc(S[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000009377657 555139123 /nfs/dbraw/zinc/13/91/23/555139123.db2.gz RTSRFZPGNOCXIP-QYBDOPJKSA-N 1 2 499.615 6.227 50 0 JKAALO CC[N@H+](CCCNC(=O)c1ccc2c(c1)sc1nc(-c3ccc(OC)cc3)cn21)c1cccc(C)c1 ZINC000009406435 555166730 /nfs/dbraw/zinc/16/67/30/555166730.db2.gz IGHXEXTVUAYDHW-UHFFFAOYSA-N 1 2 498.652 6.179 50 0 JKAALO CC[N@@H+](CCCNC(=O)c1ccc2c(c1)sc1nc(-c3ccc(OC)cc3)cn21)c1cccc(C)c1 ZINC000009406435 555166732 /nfs/dbraw/zinc/16/67/32/555166732.db2.gz IGHXEXTVUAYDHW-UHFFFAOYSA-N 1 2 498.652 6.179 50 0 JKAALO CCN(CC)C(=O)[C@H](Sc1nnc([C@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1)c1ccccc1 ZINC000009415990 555183609 /nfs/dbraw/zinc/18/36/09/555183609.db2.gz ZNHSQNUGTSBNSZ-GBXCKJPGSA-N 1 2 495.668 5.655 50 0 JKAALO Cc1c2cc3c(cc2oc(=O)c1CC(=O)NCCCn1cc[nH+]c1)occ3-c1ccc(Cl)cc1 ZINC000009421296 555187501 /nfs/dbraw/zinc/18/75/01/555187501.db2.gz WIZUXXQANNMDAT-UHFFFAOYSA-N 1 2 475.932 5.114 50 0 JKAALO COc1cc(C[N@H+](C)CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)ccc1OC(F)F ZINC000009466721 555242844 /nfs/dbraw/zinc/24/28/44/555242844.db2.gz COKCGRYSDZMCAK-UHFFFAOYSA-N 1 2 453.700 5.327 50 0 JKAALO COc1cc(C[N@@H+](C)CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)ccc1OC(F)F ZINC000009466721 555242847 /nfs/dbraw/zinc/24/28/47/555242847.db2.gz COKCGRYSDZMCAK-UHFFFAOYSA-N 1 2 453.700 5.327 50 0 JKAALO CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)/C=C/c1ccc(-n2cc[nH+]c2)cc1 ZINC000009466927 555243643 /nfs/dbraw/zinc/24/36/43/555243643.db2.gz YSBLNCYKBGQDPE-BJMVGYQFSA-N 1 2 457.361 5.070 50 0 JKAALO C[C@H](c1nnc(SCC(=O)Nc2ccc(N3CCCCCC3)cc2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000009468532 555248467 /nfs/dbraw/zinc/24/84/67/555248467.db2.gz OBWPGRKHPZUTCR-LJQANCHMSA-N 1 2 496.656 5.140 50 0 JKAALO COc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccc(F)cc3)nnc2[C@@H](C)[NH+]2CCCCC2)cc1 ZINC000009468668 555248929 /nfs/dbraw/zinc/24/89/29/555248929.db2.gz MMHCEIOKYNMHTO-QZTJIDSGSA-N 1 2 483.613 5.081 50 0 JKAALO Cc1ccc(NC(=O)[C@H](Sc2nnc([C@H](C)[NH+](C)C)n2-c2ccc(F)cc2)c2ccccc2)cc1 ZINC000009469246 555250925 /nfs/dbraw/zinc/25/09/25/555250925.db2.gz SDWORJRTUTVJAJ-YADARESESA-N 1 2 489.620 5.810 50 0 JKAALO COc1ccc(-n2c(SCc3ccc(OC)c(F)c3)nnc2[C@@H](C)[NH+]2CCCCC2)cc1 ZINC000009492685 555273069 /nfs/dbraw/zinc/27/30/69/555273069.db2.gz ICGDFXCSMZSQBG-QGZVFWFLSA-N 1 2 456.587 5.263 50 0 JKAALO COc1ccc(OC)c([C@@H]2CCC[N@@H+]2Cc2nc(=O)c3c(-c4ccc(F)cc4)csc3[nH]2)c1 ZINC000009494382 555278486 /nfs/dbraw/zinc/27/84/86/555278486.db2.gz RIDDLOIJUNXZKV-FQEVSTJZSA-N 1 2 465.550 5.145 50 0 JKAALO COc1ccc(OC)c([C@@H]2CCC[N@H+]2Cc2nc(=O)c3c(-c4ccc(F)cc4)csc3[nH]2)c1 ZINC000009494382 555278490 /nfs/dbraw/zinc/27/84/90/555278490.db2.gz RIDDLOIJUNXZKV-FQEVSTJZSA-N 1 2 465.550 5.145 50 0 JKAALO O=C(CSc1[nH+]cnc2c1cnn2Cc1ccccc1)Nc1ccc(Oc2ccccc2)cc1 ZINC000009498169 555282524 /nfs/dbraw/zinc/28/25/24/555282524.db2.gz DZEFRLZNDXSMAC-UHFFFAOYSA-N 1 2 467.554 5.398 50 0 JKAALO Cc1cc(C)c(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccc(Cl)cc2)c(Cl)c1 ZINC000009498601 555283118 /nfs/dbraw/zinc/28/31/18/555283118.db2.gz TYGLLKKSENLUNF-UHFFFAOYSA-N 1 2 458.374 5.470 50 0 JKAALO CCOc1ccc(NC(=O)c2ccc(NC(=O)C[N@H+](C)Cc3ccc(Cl)s3)cc2)cc1 ZINC000009499231 555283846 /nfs/dbraw/zinc/28/38/46/555283846.db2.gz BQMNWYFMWCDMMP-UHFFFAOYSA-N 1 2 457.983 5.123 50 0 JKAALO CCOc1ccc(NC(=O)c2ccc(NC(=O)C[N@@H+](C)Cc3ccc(Cl)s3)cc2)cc1 ZINC000009499231 555283848 /nfs/dbraw/zinc/28/38/48/555283848.db2.gz BQMNWYFMWCDMMP-UHFFFAOYSA-N 1 2 457.983 5.123 50 0 JKAALO CCc1ccc(-c2cn3c(-c4ccccc4)c(-c4ccccc4)[nH+]c3n2C[C@H](O)c2ccccc2)cc1 ZINC000009507760 555292751 /nfs/dbraw/zinc/29/27/51/555292751.db2.gz COSNKCONCGSOCI-PMERELPUSA-N 1 2 483.615 7.433 50 0 JKAALO Cc1ccc2nc(NC(=O)CSc3[nH+]cnc4c3cnn4-c3ccc(Cl)cc3)sc2c1 ZINC000009517683 555310720 /nfs/dbraw/zinc/31/07/20/555310720.db2.gz QAVYZAYACQHLSC-UHFFFAOYSA-N 1 2 466.979 5.118 50 0 JKAALO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccc3oc4ccccc4c3c2)c(C)c1 ZINC000009526051 555319856 /nfs/dbraw/zinc/31/98/56/555319856.db2.gz CZHYDKDZBPONRR-PMERELPUSA-N 1 2 498.586 7.480 50 0 JKAALO CC[C@H](c1nnc(SCc2ncc(-c3ccc(Cl)cc3)o2)n1Cc1ccccc1)[NH+](C)C ZINC000009633709 555337695 /nfs/dbraw/zinc/33/76/95/555337695.db2.gz MTTPNMZHUJQXRY-HXUWFJFHSA-N 1 2 468.026 5.940 50 0 JKAALO O=C(OCc1c(Cl)cccc1Cl)[C@@H]1C[N@H+](Cc2c(Cl)cccc2Cl)CCS1 ZINC000013150220 555355367 /nfs/dbraw/zinc/35/53/67/555355367.db2.gz QTPZUHREHBAOMG-SFHVURJKSA-N 1 2 465.229 5.961 50 0 JKAALO O=C(OCc1c(Cl)cccc1Cl)[C@@H]1C[N@@H+](Cc2c(Cl)cccc2Cl)CCS1 ZINC000013150220 555355370 /nfs/dbraw/zinc/35/53/70/555355370.db2.gz QTPZUHREHBAOMG-SFHVURJKSA-N 1 2 465.229 5.961 50 0 JKAALO COc1ccc(-n2c(SCC(=O)c3cc(C)n(C4CC4)c3C)nnc2[C@H](C)[NH+]2CCCCC2)cc1 ZINC000009645728 555358476 /nfs/dbraw/zinc/35/84/76/555358476.db2.gz KDEFFOPHSBIOBJ-FQEVSTJZSA-N 1 2 493.677 5.551 50 0 JKAALO CCN(CC)c1cc(C)[nH+]c(Nc2ccc(NS(=O)(=O)c3ccc4cccc5c4c3CC5)cc2)n1 ZINC000009572528 555369385 /nfs/dbraw/zinc/36/93/85/555369385.db2.gz AXXDOPAPHYMEFR-UHFFFAOYSA-N 1 2 487.629 5.427 50 0 JKAALO CCN(CC)c1cc(C)[nH+]c(Nc2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc2)n1 ZINC000009572553 555369620 /nfs/dbraw/zinc/36/96/20/555369620.db2.gz KQZZCWHFDOHIEW-UHFFFAOYSA-N 1 2 453.612 5.101 50 0 JKAALO CCN(CC)c1cc(C)[nH+]c(Nc2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)n1 ZINC000009573415 555370170 /nfs/dbraw/zinc/37/01/70/555370170.db2.gz AJJCDSVADUQRPJ-UHFFFAOYSA-N 1 2 451.574 6.294 50 0 JKAALO COc1cc(NC(=O)Nc2ccc(CCc3[nH+]c4ccccc4n3C)cc2)cc(OC)c1OC ZINC000013348468 555378284 /nfs/dbraw/zinc/37/82/84/555378284.db2.gz KLZALQIFDBQDIY-UHFFFAOYSA-N 1 2 460.534 5.028 50 0 JKAALO Cc1ccc(NC(=O)CSc2nnc([C@H](C)[NH+]3CCCCC3)n2-c2ccc(F)cc2)c(Cl)c1 ZINC000009671000 555389070 /nfs/dbraw/zinc/38/90/70/555389070.db2.gz STDQKKBMPSJVBZ-KRWDZBQOSA-N 1 2 488.032 5.646 50 0 JKAALO O=C(Cc1csc(-c2ccccc2Cl)n1)Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2 ZINC000009587501 555399216 /nfs/dbraw/zinc/39/92/16/555399216.db2.gz MEGBIIIIPZFXCE-UHFFFAOYSA-N 1 2 481.046 5.660 50 0 JKAALO O=C(Cc1csc(-c2ccccc2Cl)n1)Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000009587501 555399219 /nfs/dbraw/zinc/39/92/19/555399219.db2.gz MEGBIIIIPZFXCE-UHFFFAOYSA-N 1 2 481.046 5.660 50 0 JKAALO CC[N@H+](CCCNC(=O)c1cc(Nc2ccc(OC)c(OC)c2)nc2ccccc21)c1cccc(C)c1 ZINC000009680541 555408614 /nfs/dbraw/zinc/40/86/14/555408614.db2.gz JVWRJHLVHXGUEK-UHFFFAOYSA-N 1 2 498.627 5.950 50 0 JKAALO CC[N@@H+](CCCNC(=O)c1cc(Nc2ccc(OC)c(OC)c2)nc2ccccc21)c1cccc(C)c1 ZINC000009680541 555408616 /nfs/dbraw/zinc/40/86/16/555408616.db2.gz JVWRJHLVHXGUEK-UHFFFAOYSA-N 1 2 498.627 5.950 50 0 JKAALO CC[C@@H](c1nnc(S[C@H](C)C(=O)c2c(C)[nH]c3ccccc32)n1Cc1ccccc1)[NH+](C)C ZINC000009596509 555413103 /nfs/dbraw/zinc/41/31/03/555413103.db2.gz SZACUSXZYHMXGG-GCJKJVERSA-N 1 2 461.635 5.492 50 0 JKAALO CC[C@H](c1nnc(S[C@H](C)C(=O)c2c(C)[nH]c3ccccc32)n1Cc1ccccc1)[NH+](C)C ZINC000009596510 555413136 /nfs/dbraw/zinc/41/31/36/555413136.db2.gz SZACUSXZYHMXGG-XMSQKQJNSA-N 1 2 461.635 5.492 50 0 JKAALO Cc1cc2c(cc1S(=O)(=O)Nc1ccc([NH+]3CCC(C)CC3)cc1)[nH]c1c2C(=O)CCC1 ZINC000009685738 555414582 /nfs/dbraw/zinc/41/45/82/555414582.db2.gz NZFVAQAHJWAYLY-UHFFFAOYSA-N 1 2 451.592 5.032 50 0 JKAALO Cc1cc(N2CCC(C)CC2)[nH+]c2ccc(NC(=O)CCC(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)cc12 ZINC000009598023 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UMAXANLLEAYRLW-UHFFFAOYSA-N 1 2 485.609 5.430 50 0 JKAALO Cc1ccc2nc(-c3ccc(NC(=O)C[N@H+]4CCc5cc6c(cc5C4)OCCCO6)cc3)sc2c1 ZINC000013573165 555511776 /nfs/dbraw/zinc/51/17/76/555511776.db2.gz UMAXANLLEAYRLW-UHFFFAOYSA-N 1 2 485.609 5.430 50 0 JKAALO CCOC(=O)N1CC[NH+]([C@@H](c2cccs2)c2c(C)c(C)sc2NC(=O)c2ccccc2)CC1 ZINC000019880311 555525569 /nfs/dbraw/zinc/52/55/69/555525569.db2.gz UHPIZKGQRQSAOJ-QFIPXVFZSA-N 1 2 483.659 5.542 50 0 JKAALO CCc1ccc2c(c1)c(-c1ccc(Cl)cc1)c(C(=O)N1CCN(c3cccc[nH+]3)CC1)n2C ZINC000019894353 555532132 /nfs/dbraw/zinc/53/21/32/555532132.db2.gz HVQBCBHGBLONBP-UHFFFAOYSA-N 1 2 458.993 5.419 50 0 JKAALO Cn1c2ccc(Cl)cc2c(-c2ccc(Cl)cc2)c1C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000019894333 555532152 /nfs/dbraw/zinc/53/21/52/555532152.db2.gz UCVXNCNLKICJCI-UHFFFAOYSA-N 1 2 465.384 5.510 50 0 JKAALO CCOC(=O)c1c(NC(=O)/C=C/c2ccc(F)cc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000019902683 555535828 /nfs/dbraw/zinc/53/58/28/555535828.db2.gz SMXICGUVMMBMCX-JLHYYAGUSA-N 1 2 464.562 5.274 50 0 JKAALO CCOC(=O)c1c(NC(=O)/C=C/c2ccc(F)cc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000019902683 555535832 /nfs/dbraw/zinc/53/58/32/555535832.db2.gz SMXICGUVMMBMCX-JLHYYAGUSA-N 1 2 464.562 5.274 50 0 JKAALO CCN(Cc1cccc(F)c1)C(=O)CSc1nnc([C@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1 ZINC000009834268 555537551 /nfs/dbraw/zinc/53/75/51/555537551.db2.gz CWUSJNKNXDPTEL-IBGZPJMESA-N 1 2 499.631 5.233 50 0 JKAALO O=C(c1cc(-c2ccco2)nc2onc(-c3ccccc3)c21)N1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000013641642 555547887 /nfs/dbraw/zinc/54/78/87/555547887.db2.gz RXXJGKVHFIESHL-UHFFFAOYSA-N 1 2 482.515 5.247 50 0 JKAALO C[C@H](NC(=O)CSc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1)c1ccc(Cl)c(Cl)c1 ZINC000009847512 555548866 /nfs/dbraw/zinc/54/88/66/555548866.db2.gz LTABCMXZUGFXDF-KBPBESRZSA-N 1 2 496.439 5.305 50 0 JKAALO CC[N@H+](CCCNC(=O)[C@@H]1CCCN(c2nc3c(cc(C)cc3C)s2)C1)c1cccc(C)c1 ZINC000009848352 555550633 /nfs/dbraw/zinc/55/06/33/555550633.db2.gz GFHDERROBPVAOC-JOCHJYFZSA-N 1 2 464.679 5.471 50 0 JKAALO CC[N@@H+](CCCNC(=O)[C@@H]1CCCN(c2nc3c(cc(C)cc3C)s2)C1)c1cccc(C)c1 ZINC000009848352 555550636 /nfs/dbraw/zinc/55/06/36/555550636.db2.gz GFHDERROBPVAOC-JOCHJYFZSA-N 1 2 464.679 5.471 50 0 JKAALO CCC[N@@H+]1CCc2c(sc3nc(SCC(=O)c4ccccc4)n(-c4ccc(C)cc4)c(=O)c32)C1 ZINC000019940201 555558288 /nfs/dbraw/zinc/55/82/88/555558288.db2.gz VTJDAIZGIUXEIC-UHFFFAOYSA-N 1 2 489.666 5.499 50 0 JKAALO CCC[N@H+]1CCc2c(sc3nc(SCC(=O)c4ccccc4)n(-c4ccc(C)cc4)c(=O)c32)C1 ZINC000019940201 555558290 /nfs/dbraw/zinc/55/82/90/555558290.db2.gz VTJDAIZGIUXEIC-UHFFFAOYSA-N 1 2 489.666 5.499 50 0 JKAALO O=S(=O)(c1ccc(C2CCCCC2)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019942826 555561239 /nfs/dbraw/zinc/56/12/39/555561239.db2.gz SGGSQLJPKMADKG-UHFFFAOYSA-N 1 2 474.670 5.830 50 0 JKAALO CCC(=O)Nc1ccc(C(=O)CSc2nnc([C@@H](C)[NH+]3CCCCC3)n2-c2ccc(F)cc2)cc1 ZINC000009949980 555564687 /nfs/dbraw/zinc/56/46/87/555564687.db2.gz DOAMPWALNFXQBI-GOSISDBHSA-N 1 2 495.624 5.277 50 0 JKAALO C[C@@H](Sc1nnc([C@@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1)C(=O)NCCC1=CCCCC1 ZINC000009953087 555564947 /nfs/dbraw/zinc/56/49/47/555564947.db2.gz BOYYRNIKZMTZOX-WOJBJXKFSA-N 1 2 485.673 5.441 50 0 JKAALO Cc1ccc(CN(C)C(=O)CSc2nnc([C@@H](C)[NH+]3CCCCC3)n2-c2ccc(F)cc2)cc1 ZINC000009952438 555564975 /nfs/dbraw/zinc/56/49/75/555564975.db2.gz YDNKJJAEAVZILP-HXUWFJFHSA-N 1 2 481.641 5.012 50 0 JKAALO Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)N1CC[NH+](Cc3ccccc3)CC1)CC[C@@H](C)C2 ZINC000019989117 555576333 /nfs/dbraw/zinc/57/63/33/555576333.db2.gz OUOFSQIHHBBXMR-HXUWFJFHSA-N 1 2 487.669 5.392 50 0 JKAALO Cc1ccc(-n2c(=O)c3c(nc2SCc2cccc4ccccc42)sc2c3CC[N@@H+](C)C2)cc1 ZINC000019995550 555576589 /nfs/dbraw/zinc/57/65/89/555576589.db2.gz OXEXJJQGOKGMKJ-UHFFFAOYSA-N 1 2 483.662 6.189 50 0 JKAALO Cc1ccc(-n2c(=O)c3c(nc2SCc2cccc4ccccc42)sc2c3CC[N@H+](C)C2)cc1 ZINC000019995550 555576592 /nfs/dbraw/zinc/57/65/92/555576592.db2.gz OXEXJJQGOKGMKJ-UHFFFAOYSA-N 1 2 483.662 6.189 50 0 JKAALO Cc1oc2c(cc3c(C)c(CC(=O)NCCCn4cc[nH+]c4)c(=O)oc3c2C)c1-c1ccccc1 ZINC000013690428 555584106 /nfs/dbraw/zinc/58/41/06/555584106.db2.gz GRHDJSRIDLAJID-UHFFFAOYSA-N 1 2 469.541 5.077 50 0 JKAALO CC[C@@H](c1nnc(SCC(=O)c2ccc3c(c2)-c2ccccc2C3)n1Cc1ccccc1)[NH+](C)C ZINC000009988487 555586872 /nfs/dbraw/zinc/58/68/72/555586872.db2.gz FNXBXEOGHZEGBJ-SANMLTNESA-N 1 2 482.653 5.885 50 0 JKAALO Cc1ccccc1NC(=O)Cn1c(C[NH+]2CCCCC2)nc2scc(-c3cccs3)c2c1=O ZINC000010028402 555600153 /nfs/dbraw/zinc/60/01/53/555600153.db2.gz JFRBARLFHPRYKC-UHFFFAOYSA-N 1 2 478.643 5.120 50 0 JKAALO Cc1cccc(C)c1NC(=O)Cn1c(C[NH+]2CCCCC2)nc2scc(-c3cccs3)c2c1=O ZINC000010029096 555600509 /nfs/dbraw/zinc/60/05/09/555600509.db2.gz GILNIBWRVMMYPD-UHFFFAOYSA-N 1 2 492.670 5.428 50 0 JKAALO O=C1c2cccc3cccc(c32)C(=O)N1CCC[NH+]1CCN(C2c3ccccc3-c3ccccc32)CC1 ZINC000020028395 555603794 /nfs/dbraw/zinc/60/37/94/555603794.db2.gz GIHPONYJEVZUJM-UHFFFAOYSA-N 1 2 487.603 5.214 50 0 JKAALO CCOC(=O)c1c(NC(=S)NC2CCCCC2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000013739570 555607011 /nfs/dbraw/zinc/60/70/11/555607011.db2.gz LQYSPPSIICDEFG-UHFFFAOYSA-N 1 2 457.665 5.102 50 0 JKAALO CCOC(=O)c1c(NC(=S)NC2CCCCC2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000013739570 555607015 /nfs/dbraw/zinc/60/70/15/555607015.db2.gz LQYSPPSIICDEFG-UHFFFAOYSA-N 1 2 457.665 5.102 50 0 JKAALO COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CC[N@@H+]2CC(=O)Nc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000013768984 555613687 /nfs/dbraw/zinc/61/36/87/555613687.db2.gz LDXVWFULKHKEMT-UKDVSSAZSA-N 1 2 493.431 5.317 50 0 JKAALO COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CC[N@H+]2CC(=O)Nc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000013768984 555613690 /nfs/dbraw/zinc/61/36/90/555613690.db2.gz LDXVWFULKHKEMT-UKDVSSAZSA-N 1 2 493.431 5.317 50 0 JKAALO COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CC[N@@H+]2CC(=O)Nc2ccc(Cl)cc2Cl)cc1 ZINC000013776676 555616729 /nfs/dbraw/zinc/61/67/29/555616729.db2.gz VVNRXHLRZKJTDX-CTUHWIOQSA-N 1 2 463.405 5.309 50 0 biogenic,in-vitro JKAALO COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CC[N@H+]2CC(=O)Nc2ccc(Cl)cc2Cl)cc1 ZINC000013776676 555616732 /nfs/dbraw/zinc/61/67/32/555616732.db2.gz VVNRXHLRZKJTDX-CTUHWIOQSA-N 1 2 463.405 5.309 50 0 biogenic,in-vitro JKAALO O=C(C[N@@H+]1CC[C@]2(O)CCCC[C@H]2[C@H]1c1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1Cl ZINC000013776990 555617173 /nfs/dbraw/zinc/61/71/73/555617173.db2.gz JIJIPXXOLJEYFK-PKKBDPGCSA-N 1 2 477.388 5.029 50 0 JKAALO O=C(C[N@H+]1CC[C@]2(O)CCCC[C@H]2[C@H]1c1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1Cl ZINC000013776990 555617174 /nfs/dbraw/zinc/61/71/74/555617174.db2.gz JIJIPXXOLJEYFK-PKKBDPGCSA-N 1 2 477.388 5.029 50 0 JKAALO CCc1ccccc1NC(=O)Cn1c(C[NH+]2CCCCC2)nc2scc(-c3cccs3)c2c1=O ZINC000010213490 555647117 /nfs/dbraw/zinc/64/71/17/555647117.db2.gz IWTLUEXHABAZDA-UHFFFAOYSA-N 1 2 492.670 5.374 50 0 JKAALO Cc1cc(N2C[C@H](C)C[C@@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)N3CCC[C@@H](C)C3)cc12 ZINC000020138640 555662059 /nfs/dbraw/zinc/66/20/59/555662059.db2.gz PSGMSWRDXVFCBM-VAMGGRTRSA-N 1 2 450.627 5.003 50 0 JKAALO O=C(Nc1ccccc1C(=O)NCCCn1cc[nH+]c1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000010313259 555678946 /nfs/dbraw/zinc/67/89/46/555678946.db2.gz DFMLENFFZMYQCB-UHFFFAOYSA-N 1 2 483.355 5.522 50 0 JKAALO CCOc1ccc2oc(=O)cc(C[NH+]3CCN(Cc4nc(-c5cc(C)ccc5C)oc4C)CC3)c2c1 ZINC000020177561 555683494 /nfs/dbraw/zinc/68/34/94/555683494.db2.gz ZSBIRABPRBUHDY-UHFFFAOYSA-N 1 2 487.600 5.090 50 0 JKAALO CCOc1ccc2oc(=O)cc(CN3CC[NH+](Cc4nc(-c5cc(C)ccc5C)oc4C)CC3)c2c1 ZINC000020177561 555683496 /nfs/dbraw/zinc/68/34/96/555683496.db2.gz ZSBIRABPRBUHDY-UHFFFAOYSA-N 1 2 487.600 5.090 50 0 JKAALO Cc1ccc(Cl)cc1N1CC[NH+]([C@H](c2nnc(-c3ccccc3Cl)o2)c2ccc(F)cc2)CC1 ZINC000020178269 555683840 /nfs/dbraw/zinc/68/38/40/555683840.db2.gz BCNLVSJQTFWDJU-DEOSSOPVSA-N 1 2 497.401 6.403 50 0 JKAALO C=C(c1ccccc1OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)n1cc[nH+]c1 ZINC000014095882 555688543 /nfs/dbraw/zinc/68/85/43/555688543.db2.gz SMZIPVHQDXONSL-HSZRJFAPSA-N 1 2 472.932 5.405 50 0 JKAALO Cc1cc(N2CCCC2)[nH+]c2ccc(NC(=S)N3CCN(c4cccc(Cl)c4)CC3)cc12 ZINC000020183107 555689872 /nfs/dbraw/zinc/68/98/72/555689872.db2.gz PHUCCRFYKKUECS-UHFFFAOYSA-N 1 2 466.054 5.316 50 0 JKAALO Cc1cccc(N2CCN(C(=S)Nc3ccc4[nH+]c(N5CCCC5)cc(C)c4c3)C[C@H]2C)c1 ZINC000020183136 555689920 /nfs/dbraw/zinc/68/99/20/555689920.db2.gz JJBSWFXGWWVRDM-OAQYLSRUSA-N 1 2 459.663 5.359 50 0 JKAALO Brc1ccccc1-c1nnc(C[N@@H+]2CCc3sccc3[C@H]2c2cccs2)o1 ZINC000014110629 555690417 /nfs/dbraw/zinc/69/04/17/555690417.db2.gz PCVLSSGLSRFFEW-IBGZPJMESA-N 1 2 458.406 5.770 50 0 JKAALO Brc1ccccc1-c1nnc(C[N@H+]2CCc3sccc3[C@H]2c2cccs2)o1 ZINC000014110629 555690420 /nfs/dbraw/zinc/69/04/20/555690420.db2.gz PCVLSSGLSRFFEW-IBGZPJMESA-N 1 2 458.406 5.770 50 0 JKAALO CCc1sc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1Br ZINC000020191197 555692399 /nfs/dbraw/zinc/69/23/99/555692399.db2.gz HACNXJPYILRBCO-UHFFFAOYSA-N 1 2 469.448 5.620 50 0 JKAALO CCOc1ccc([C@@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)[NH+]2CCN(C)CC2)cc1 ZINC000020193406 555694934 /nfs/dbraw/zinc/69/49/34/555694934.db2.gz ICDTVEJVZZSAAH-VWLOTQADSA-N 1 2 463.647 5.353 50 0 JKAALO O=c1nc(C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)[nH]c2scc(-c3ccccc3)c21 ZINC000014129089 555698470 /nfs/dbraw/zinc/69/84/70/555698470.db2.gz BUBSQVOIBIHCNK-HXUWFJFHSA-N 1 2 459.571 5.150 50 0 JKAALO O=c1nc(C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)[nH]c2scc(-c3ccccc3)c21 ZINC000014129089 555698473 /nfs/dbraw/zinc/69/84/73/555698473.db2.gz BUBSQVOIBIHCNK-HXUWFJFHSA-N 1 2 459.571 5.150 50 0 JKAALO CC(=O)N(c1nc(C[NH2+][C@H](c2ccc3c(c2)OCCCO3)C(C)C)cs1)c1ccccc1 ZINC000014198192 555729849 /nfs/dbraw/zinc/72/98/49/555729849.db2.gz HMDWWMZNNSQBOW-DEOSSOPVSA-N 1 2 451.592 5.476 50 0 JKAALO Cc1csc(SCc2ccc(C(=O)N[C@H](c3[nH+]ccn3C)c3ccc(F)cc3)cc2)n1 ZINC000010656321 555730764 /nfs/dbraw/zinc/73/07/64/555730764.db2.gz XWXGPXNJJFEECG-FQEVSTJZSA-N 1 2 452.580 5.136 50 0 JKAALO COc1ccc(Br)cc1-c1nc(C[NH2+]C(c2ccccc2)c2ccccc2)cs1 ZINC000014242596 555744659 /nfs/dbraw/zinc/74/46/59/555744659.db2.gz RUZXVEGMXCGULE-UHFFFAOYSA-N 1 2 465.416 6.460 50 0 JKAALO CCC[N@H+](CC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1)Cc1nnc(-c2cccs2)o1 ZINC000014254410 555755868 /nfs/dbraw/zinc/75/58/68/555755868.db2.gz MBIVGRSXXIGUEW-QGZVFWFLSA-N 1 2 481.647 5.026 50 0 JKAALO CCC[N@@H+](CC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1)Cc1nnc(-c2cccs2)o1 ZINC000014254410 555755873 /nfs/dbraw/zinc/75/58/73/555755873.db2.gz MBIVGRSXXIGUEW-QGZVFWFLSA-N 1 2 481.647 5.026 50 0 JKAALO O=C(CSc1c2ccc(Cl)cc2nc2c1CCCC2)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020321682 555770921 /nfs/dbraw/zinc/77/09/21/555770921.db2.gz LUEQQWHFFVMAMF-UHFFFAOYSA-N 1 2 466.050 5.204 50 0 JKAALO C[N@@H+]1CCc2c(sc3nc(SCC(=O)c4ccccc4)n(-c4cccc(Cl)c4)c(=O)c32)C1 ZINC000020324788 555772624 /nfs/dbraw/zinc/77/26/24/555772624.db2.gz SCJWRNVAGIUXIL-UHFFFAOYSA-N 1 2 482.030 5.064 50 0 JKAALO C[N@H+]1CCc2c(sc3nc(SCC(=O)c4ccccc4)n(-c4cccc(Cl)c4)c(=O)c32)C1 ZINC000020324788 555772625 /nfs/dbraw/zinc/77/26/25/555772625.db2.gz SCJWRNVAGIUXIL-UHFFFAOYSA-N 1 2 482.030 5.064 50 0 JKAALO COc1ccc(-n2c(=O)c3c4c(sc3nc2SCc2ccccc2Cl)C[N@@H+](C)CC4)cc1 ZINC000020325465 555772907 /nfs/dbraw/zinc/77/29/07/555772907.db2.gz QIWMXTFSTQNJOO-UHFFFAOYSA-N 1 2 484.046 5.389 50 0 JKAALO COc1ccc(-n2c(=O)c3c4c(sc3nc2SCc2ccccc2Cl)C[N@H+](C)CC4)cc1 ZINC000020325465 555772910 /nfs/dbraw/zinc/77/29/10/555772910.db2.gz QIWMXTFSTQNJOO-UHFFFAOYSA-N 1 2 484.046 5.389 50 0 JKAALO Clc1ccc([C@H](Cn2cc[nH+]c2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1 ZINC000011525628 555785719 /nfs/dbraw/zinc/78/57/19/555785719.db2.gz ZCJYUTQZBAIHBS-DEOSSOPVSA-N 1 2 455.410 7.299 50 0 in-man JKAALO Cc1ccc(N2CC[NH+]([C@@H](c3nnc(-c4ccccc4Cl)o3)c3ccccc3)CC2)c(C)c1 ZINC000020357001 555787217 /nfs/dbraw/zinc/78/72/17/555787217.db2.gz PZIHFECYBOAUBB-RUZDIDTESA-N 1 2 458.993 5.918 50 0 JKAALO O=[P@](c1ccccc1)([C@H](c1ccc(Br)cc1)[NH+]1CCCCC1)N1CCCCC1 ZINC000020530043 555795972 /nfs/dbraw/zinc/79/59/72/555795972.db2.gz JTEKCZDZHMSEAY-QDPGVEIFSA-N 1 2 461.384 6.023 50 0 JKAALO Cc1cc(Nc2cccc(C(F)(F)F)c2)[nH+]c2ccc(NC(=O)c3ccc(Br)o3)cc12 ZINC000020532814 555803559 /nfs/dbraw/zinc/80/35/59/555803559.db2.gz YISUJYHYQHKYQV-UHFFFAOYSA-N 1 2 490.279 6.913 50 0 JKAALO Cc1cc(Nc2cccc(Cl)c2)[nH+]c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc12 ZINC000020532860 555803775 /nfs/dbraw/zinc/80/37/75/555803775.db2.gz BIGBAKRUGJVWSC-UHFFFAOYSA-N 1 2 470.787 7.428 50 0 JKAALO Cc1ccc(Cl)cc1N1CC[NH+](CCNC(=O)C2=Cc3sc4c(c3CS2)CCCC4)CC1 ZINC000020557560 555809127 /nfs/dbraw/zinc/80/91/27/555809127.db2.gz JWYFRMWUHMOISJ-UHFFFAOYSA-N 1 2 488.122 5.115 50 0 JKAALO Cc1nc2cc(NC(=O)[C@@H]3C[C@H](Sc4ccccn4)C[N@@H+]3Cc3ccc(F)c(F)c3)ccc2s1 ZINC000011790354 555826060 /nfs/dbraw/zinc/82/60/60/555826060.db2.gz GEUOHOHPVCDUQB-AVRDEDQJSA-N 1 2 496.608 5.652 50 0 JKAALO Cc1nc2cc(NC(=O)[C@@H]3C[C@H](Sc4ccccn4)C[N@H+]3Cc3ccc(F)c(F)c3)ccc2s1 ZINC000011790354 555826062 /nfs/dbraw/zinc/82/60/62/555826062.db2.gz GEUOHOHPVCDUQB-AVRDEDQJSA-N 1 2 496.608 5.652 50 0 JKAALO Cc1cc(-c2ccc(C)c(S(=O)(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c2)on1 ZINC000020580131 555834529 /nfs/dbraw/zinc/83/45/29/555834529.db2.gz OQMOEWFTWLQYSH-UHFFFAOYSA-N 1 2 487.625 5.054 50 0 JKAALO Cc1ccccc1CSc1nnc(C[N@@H+](C)Cc2ccc(O)cc2)n1-c1cccc(Cl)c1 ZINC000015005555 555850090 /nfs/dbraw/zinc/85/00/90/555850090.db2.gz TZPLGUCREMNMHQ-UHFFFAOYSA-N 1 2 465.022 5.859 50 0 JKAALO Cc1ccccc1CSc1nnc(C[N@H+](C)Cc2ccc(O)cc2)n1-c1cccc(Cl)c1 ZINC000015005555 555850091 /nfs/dbraw/zinc/85/00/91/555850091.db2.gz TZPLGUCREMNMHQ-UHFFFAOYSA-N 1 2 465.022 5.859 50 0 JKAALO CCCCN1C(=O)CC[C@@H](C(=O)Nc2nc(C[NH+]3CCC(C)CC3)cs2)[C@H]1c1ccccc1OC ZINC000021135748 555850249 /nfs/dbraw/zinc/85/02/49/555850249.db2.gz FVKIRZYCGQRVLO-RCZVLFRGSA-N 1 2 498.693 5.102 50 0 JKAALO Cc1ccc(Nc2cc(Nc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)[nH+]c(C)n2)cc1 ZINC000021794943 555856460 /nfs/dbraw/zinc/85/64/60/555856460.db2.gz AJKXQZODDGCWRS-UHFFFAOYSA-N 1 2 463.538 5.521 50 0 JKAALO Cc1ccc(Nc2cc(Nc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)nc(C)[nH+]2)cc1 ZINC000021794943 555856461 /nfs/dbraw/zinc/85/64/61/555856461.db2.gz AJKXQZODDGCWRS-UHFFFAOYSA-N 1 2 463.538 5.521 50 0 JKAALO O=C(c1c[nH]c2ccccc12)[C@H](O)[C@H](c1ccc(Cl)cc1)[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000015017628 555858774 /nfs/dbraw/zinc/85/87/74/555858774.db2.gz AGNKGRUZCMNMIR-AHKZPQOWSA-N 1 2 494.422 5.582 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)[N@H+](Cc1coc3ccc(C)cc3c1=O)CC2 ZINC000022023267 555863176 /nfs/dbraw/zinc/86/31/76/555863176.db2.gz JLFQXIUMYFKVQF-HHHXNRCGSA-N 1 2 475.972 5.920 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)[N@@H+](Cc1coc3ccc(C)cc3c1=O)CC2 ZINC000022023267 555863179 /nfs/dbraw/zinc/86/31/79/555863179.db2.gz JLFQXIUMYFKVQF-HHHXNRCGSA-N 1 2 475.972 5.920 50 0 JKAALO COc1cc(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccc(Cl)c2)cc2c1OCO2 ZINC000022023168 555863185 /nfs/dbraw/zinc/86/31/85/555863185.db2.gz WEFDOHHYRSNNRC-VWLOTQADSA-N 1 2 467.949 5.242 50 0 JKAALO COc1cc(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccc(Cl)c2)cc2c1OCO2 ZINC000022023168 555863188 /nfs/dbraw/zinc/86/31/88/555863188.db2.gz WEFDOHHYRSNNRC-VWLOTQADSA-N 1 2 467.949 5.242 50 0 JKAALO Cc1ccc2nc(-c3ccc(NC(=O)CN4CC[NH+](C/C=C\c5ccccc5)CC4)cc3)sc2c1 ZINC000022026851 555864193 /nfs/dbraw/zinc/86/41/93/555864193.db2.gz FUPQSZPNIQFDNS-YVMONPNESA-N 1 2 482.653 5.541 50 0 JKAALO O=C1C([C@@H](c2ccc(F)cc2)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)Sc2ncnn21 ZINC000022031287 555864846 /nfs/dbraw/zinc/86/48/46/555864846.db2.gz WBLWTUCPLYXVAV-RUZDIDTESA-N 1 2 499.615 5.132 50 0 JKAALO C[N@H+](C/C=C/c1ccccc1)Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1 ZINC000015068439 555868321 /nfs/dbraw/zinc/86/83/21/555868321.db2.gz VNLOLNXAUPKECJ-RMKNXTFCSA-N 1 2 462.022 5.753 50 0 JKAALO C[N@@H+](C/C=C/c1ccccc1)Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1 ZINC000015068439 555868325 /nfs/dbraw/zinc/86/83/25/555868325.db2.gz VNLOLNXAUPKECJ-RMKNXTFCSA-N 1 2 462.022 5.753 50 0 JKAALO COc1ccc(C[N@H+](C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)cc1 ZINC000015069334 555869155 /nfs/dbraw/zinc/86/91/55/555869155.db2.gz TYIBXIJGOCCGRL-UHFFFAOYSA-N 1 2 466.010 5.249 50 0 JKAALO COc1ccc(C[N@@H+](C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)cc1 ZINC000015069334 555869156 /nfs/dbraw/zinc/86/91/56/555869156.db2.gz TYIBXIJGOCCGRL-UHFFFAOYSA-N 1 2 466.010 5.249 50 0 JKAALO CCC[N@H+](CC(=O)Nc1ccc(N2CCCCCC2)cc1)Cc1nnc(-c2cccs2)o1 ZINC000015484207 555911089 /nfs/dbraw/zinc/91/10/89/555911089.db2.gz RUADJPIIMBWGKV-UHFFFAOYSA-N 1 2 453.612 5.029 50 0 JKAALO CCC[N@@H+](CC(=O)Nc1ccc(N2CCCCCC2)cc1)Cc1nnc(-c2cccs2)o1 ZINC000015484207 555911092 /nfs/dbraw/zinc/91/10/92/555911092.db2.gz RUADJPIIMBWGKV-UHFFFAOYSA-N 1 2 453.612 5.029 50 0 JKAALO Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc(C(C)(C)C)cc1)N(CCCn1cc[nH+]c1)C3=O ZINC000015671136 555927737 /nfs/dbraw/zinc/92/77/37/555927737.db2.gz QPVRKIUNGMWILH-RUZDIDTESA-N 1 2 469.585 5.539 50 0 JKAALO CC(C)(C)c1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCn2cc[nH+]c2)cc1 ZINC000015671130 555927743 /nfs/dbraw/zinc/92/77/43/555927743.db2.gz JXFIWENYIQPYNO-HSZRJFAPSA-N 1 2 475.976 5.576 50 0 JKAALO Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(C(C)(C)C)cc1)N(CCCn1cc[nH+]c1)C3=O ZINC000015671145 555927760 /nfs/dbraw/zinc/92/77/60/555927760.db2.gz FJTPGTCODYWECR-DEOSSOPVSA-N 1 2 455.558 5.231 50 0 JKAALO Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc(Cl)c(Cl)c1)N(CCCn1cc[nH+]c1)C3=O ZINC000015671133 555927792 /nfs/dbraw/zinc/92/77/92/555927792.db2.gz YINVPFGCXHZTCL-QFIPXVFZSA-N 1 2 482.367 5.549 50 0 JKAALO CCC[C@H](C)C(=O)N1CC[NH+](C[C@@H](OCc2cccc(Cl)c2)c2cccc(OC)c2)CC1 ZINC000022648679 555940324 /nfs/dbraw/zinc/94/03/24/555940324.db2.gz REGVDJMXRRZPHT-NBGIEHNGSA-N 1 2 459.030 5.187 50 0 JKAALO CCCCC(=O)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000022647850 555940416 /nfs/dbraw/zinc/94/04/16/555940416.db2.gz VYKHGECUBLPQIQ-QHCPKHFHSA-N 1 2 450.957 5.211 50 0 JKAALO CCC[C@@H](C)C(=O)N1CC[NH+](C[C@@H](OCc2cccc(OC)c2)c2ccc(Cl)cc2)CC1 ZINC000022647186 555940461 /nfs/dbraw/zinc/94/04/61/555940461.db2.gz MYSOUNUCOOZAHY-CJFMBICVSA-N 1 2 459.030 5.187 50 0 JKAALO COc1cccc(CO[C@H](C[NH+]2CCN(C(=O)CCC(C)C)CC2)c2ccc(Cl)cc2)c1 ZINC000022645779 555940487 /nfs/dbraw/zinc/94/04/87/555940487.db2.gz QHIQRCOTJPJOQL-RUZDIDTESA-N 1 2 459.030 5.187 50 0 JKAALO CCC[C@H](C)C(=O)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000022654192 555940692 /nfs/dbraw/zinc/94/06/92/555940692.db2.gz YCIRZYDVCXRPOI-MHECFPHRSA-N 1 2 464.984 5.457 50 0 JKAALO CCC[C@H](C)C(=O)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000022654197 555940800 /nfs/dbraw/zinc/94/08/00/555940800.db2.gz YCIRZYDVCXRPOI-UUOWRZLLSA-N 1 2 464.984 5.457 50 0 JKAALO CC[C@H](C)C(=O)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000022649315 555940868 /nfs/dbraw/zinc/94/08/68/555940868.db2.gz RGFXGAINZYIZRJ-GAJHUEQPSA-N 1 2 450.957 5.066 50 0 JKAALO Oc1c([C@H](c2ccc(F)cc2)[NH+]2CCC(Cc3ccccc3)CC2)sc2nc(-c3ccco3)nn12 ZINC000022852220 555959228 /nfs/dbraw/zinc/95/92/28/555959228.db2.gz JJOYHGRARTUNFD-QHCPKHFHSA-N 1 2 488.588 5.940 50 0 JKAALO O=C1C([C@H](c2ccc(F)cc2)[NH+]2CCC(Cc3ccccc3)CC2)Sc2nc(-c3ccco3)nn21 ZINC000022852220 555959230 /nfs/dbraw/zinc/95/92/30/555959230.db2.gz JJOYHGRARTUNFD-QHCPKHFHSA-N 1 2 488.588 5.940 50 0 JKAALO Cc1ccc([C@H](C2Sc3nc(-c4ccco4)nn3C2=O)[NH+]2CCN(c3ccccc3F)CC2)cc1 ZINC000022852402 555959624 /nfs/dbraw/zinc/95/96/24/555959624.db2.gz JVDHBNKYHWTVHP-JOCHJYFZSA-N 1 2 489.576 5.116 50 0 JKAALO CCc1nc2n(n1)C(=O)C([C@H](c1ccc(OC)c(OC)c1)[NH+]1CCC(Cc3ccccc3)CC1)S2 ZINC000022853849 555960645 /nfs/dbraw/zinc/96/06/45/555960645.db2.gz GBYAUZFEEADJIQ-DEOSSOPVSA-N 1 2 492.645 5.120 50 0 JKAALO CCc1nc2n(n1)C(=O)C([C@H](c1ccc(C(C)C)cc1)[NH+]1CCN(c3ccccc3)CC1)S2 ZINC000022854557 555960889 /nfs/dbraw/zinc/96/08/89/555960889.db2.gz CJJGGKDETWBNQW-QHCPKHFHSA-N 1 2 461.635 5.094 50 0 JKAALO CCOc1ccc([C@H](C2Sc3nc(CC)nn3C2=O)[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000022854795 555961510 /nfs/dbraw/zinc/96/15/10/555961510.db2.gz BLFXNPHGSHSASJ-JOCHJYFZSA-N 1 2 498.052 5.023 50 0 JKAALO O=C(c1cncc(Br)c1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000012375985 555963143 /nfs/dbraw/zinc/96/31/43/555963143.db2.gz HUHIPWIDNVSBFL-JOCHJYFZSA-N 1 2 470.798 5.045 50 0 JKAALO O=C(c1cncc(Br)c1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000012375984 555963165 /nfs/dbraw/zinc/96/31/65/555963165.db2.gz HUHIPWIDNVSBFL-QFIPXVFZSA-N 1 2 470.798 5.045 50 0 JKAALO Cc1cc(C)cc(S(=O)(=O)N(Cc2cc(C[NH+]3CCOCC3)cs2)c2ccc(Cl)cc2)c1 ZINC000015730237 555972329 /nfs/dbraw/zinc/97/23/29/555972329.db2.gz DICOQOCOEKRTEA-UHFFFAOYSA-N 1 2 491.078 5.246 50 0 JKAALO CCC(C)(C)c1ccc(OC[C@@H](O)C[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000022925028 555977384 /nfs/dbraw/zinc/97/73/84/555977384.db2.gz YFFVLLSZGQTQSY-NDEPHWFRSA-N 1 2 472.673 5.521 50 0 JKAALO C[C@@H](c1nc(-c2ccccc2)no1)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022927252 555978055 /nfs/dbraw/zinc/97/80/55/555978055.db2.gz VMQVYERRYFSIJE-IBGZPJMESA-N 1 2 460.528 5.483 50 0 JKAALO COc1ccc([C@@H](c2oc3ccccc3c2NC(=O)c2ccccc2)[NH+]2CCN(C)CC2)cc1 ZINC000022938258 555991475 /nfs/dbraw/zinc/99/14/75/555991475.db2.gz NTXCOCRBLOLLQB-SANMLTNESA-N 1 2 455.558 5.031 50 0 JKAALO O=C(C[C@@H](C(=O)OCc1ccccc1)[NH+](Cc1ccccc1)Cc1ccccc1)OCc1ccccc1 ZINC000015777878 555997129 /nfs/dbraw/zinc/99/71/29/555997129.db2.gz SIUKCNKSBCNLAT-PMERELPUSA-N 1 2 493.603 5.934 50 0 JKAALO Cc1cc2nc(N(CCC[NH+]3CCOCC3)C(=O)CCSc3ccccc3)sc2c(C)c1 ZINC000022997816 555997641 /nfs/dbraw/zinc/99/76/41/555997641.db2.gz PQOPQDCGKBERGU-UHFFFAOYSA-N 1 2 469.676 5.151 50 0 JKAALO O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@H]([NH2+]Cc1cn2ccccc2n1)c1ccccc1 ZINC000012530932 556000947 /nfs/dbraw/zinc/00/09/47/556000947.db2.gz JNNDHJSAIMVDJX-OAQYLSRUSA-N 1 2 458.871 5.476 50 0 JKAALO O=C(COc1ccc(-c2csc3ccccc23)cc1C[NH+]1CCOCC1)N1CCCCCCC1 ZINC000023129033 556018508 /nfs/dbraw/zinc/01/85/08/556018508.db2.gz UBCNWCRCMPGNBM-UHFFFAOYSA-N 1 2 478.658 5.572 50 0 JKAALO O=C(c1ccc(CSc2nc(-c3ccc(F)cc3)cs2)o1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000023136458 556020340 /nfs/dbraw/zinc/02/03/40/556020340.db2.gz BCRLUKHFPYSISW-UHFFFAOYSA-N 1 2 493.629 5.793 50 0 JKAALO CC(C)(C)c1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000015838094 556021627 /nfs/dbraw/zinc/02/16/27/556021627.db2.gz ZCEBSCQPDMQMFO-XMMPIXPASA-N 1 2 495.019 5.011 50 0 JKAALO CCOC(=O)c1c(NC(=O)c2ccc(-c3ccccc3)cc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153708 556024053 /nfs/dbraw/zinc/02/40/53/556024053.db2.gz JRPLXWITOAKQQK-UHFFFAOYSA-N 1 2 496.632 6.402 50 0 JKAALO CCOC(=O)c1c(NC(=O)c2ccc(-c3ccccc3)cc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153708 556024055 /nfs/dbraw/zinc/02/40/55/556024055.db2.gz JRPLXWITOAKQQK-UHFFFAOYSA-N 1 2 496.632 6.402 50 0 JKAALO COC(=O)c1c(NC(=O)c2cccc(C(F)(F)F)c2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153739 556024418 /nfs/dbraw/zinc/02/44/18/556024418.db2.gz YDFZPGQTAGHAEN-UHFFFAOYSA-N 1 2 474.504 5.364 50 0 JKAALO COC(=O)c1c(NC(=O)c2cccc(C(F)(F)F)c2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153739 556024421 /nfs/dbraw/zinc/02/44/21/556024421.db2.gz YDFZPGQTAGHAEN-UHFFFAOYSA-N 1 2 474.504 5.364 50 0 JKAALO COC(=O)c1c(NC(=O)c2cc(Cl)cc(Cl)c2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153732 556024487 /nfs/dbraw/zinc/02/44/87/556024487.db2.gz VCHUOWDUXIJBPO-UHFFFAOYSA-N 1 2 475.397 5.652 50 0 JKAALO COC(=O)c1c(NC(=O)c2cc(Cl)cc(Cl)c2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153732 556024490 /nfs/dbraw/zinc/02/44/90/556024490.db2.gz VCHUOWDUXIJBPO-UHFFFAOYSA-N 1 2 475.397 5.652 50 0 JKAALO C[C@H](c1nnc(SCc2csc(Nc3ccccc3)n2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000012549055 556028253 /nfs/dbraw/zinc/02/82/53/556028253.db2.gz VJXLDDWIKGEDGP-OAHLLOKOSA-N 1 2 454.600 5.521 50 0 JKAALO COc1ccc([C@@H](NC(=O)COc2ccc(-c3ccccc3)cc2Cl)c2[nH+]ccn2C)cc1 ZINC000012550727 556032047 /nfs/dbraw/zinc/03/20/47/556032047.db2.gz QFQCSCYIWQHEIH-RUZDIDTESA-N 1 2 461.949 5.034 50 0 JKAALO COc1ccc([C@H](NC(=O)COc2ccc(-c3ccccc3)cc2Cl)c2[nH+]ccn2C)cc1 ZINC000012550730 556032075 /nfs/dbraw/zinc/03/20/75/556032075.db2.gz QFQCSCYIWQHEIH-VWLOTQADSA-N 1 2 461.949 5.034 50 0 JKAALO COc1ccc2c(c1)CCc1c(C(=O)Nc3ccc4[nH]c(CCc5ccccc5)[nH+]c4c3)n[nH]c1-2 ZINC000015863891 556038618 /nfs/dbraw/zinc/03/86/18/556038618.db2.gz MAZWJCMKFVNMOX-UHFFFAOYSA-N 1 2 463.541 5.098 50 0 JKAALO CCOc1ccccc1N1CC[NH+](CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)CC1 ZINC000012555585 556041363 /nfs/dbraw/zinc/04/13/63/556041363.db2.gz XXGGWZCLPBEGBR-UHFFFAOYSA-N 1 2 486.641 5.431 50 0 JKAALO O=C(NCCc1ccccc1F)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023326019 556041366 /nfs/dbraw/zinc/04/13/66/556041366.db2.gz ZTVZBKGHMHHUAY-RUZDIDTESA-N 1 2 451.973 5.138 50 0 JKAALO O=C(Nc1ccccc1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Br)cc2)CC1 ZINC000023327398 556041758 /nfs/dbraw/zinc/04/17/58/556041758.db2.gz KIXLAPXRYZQFBS-HSZRJFAPSA-N 1 2 450.380 5.388 50 0 JKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3ccc(C)cc3)CC2)OCc2ccc(C)cc2)c1 ZINC000023330094 556042308 /nfs/dbraw/zinc/04/23/08/556042308.db2.gz XIDFWVFULIBPKS-MUUNZHRXSA-N 1 2 458.602 5.028 50 0 JKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3cccc(C)c3)CC2)OCc2ccc(C)cc2)c1 ZINC000023330571 556042727 /nfs/dbraw/zinc/04/27/27/556042727.db2.gz RWCSZZJRCWXLRW-MUUNZHRXSA-N 1 2 458.602 5.028 50 0 JKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3cccs3)CC2)c2ccc(Cl)cc2)c1 ZINC000023331982 556042957 /nfs/dbraw/zinc/04/29/57/556042957.db2.gz FPOPSWYGUCFMEX-HSZRJFAPSA-N 1 2 455.023 5.426 50 0 JKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)CCc3ccccc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023333271 556043386 /nfs/dbraw/zinc/04/33/86/556043386.db2.gz FJCHFTOUXVXHCJ-NDEPHWFRSA-N 1 2 493.047 5.384 50 0 JKAALO O=C(Cc1ccc(F)cc1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Br)cc2)CC1 ZINC000023333603 556043650 /nfs/dbraw/zinc/04/36/50/556043650.db2.gz UKBGERHYUAGWGZ-VWLOTQADSA-N 1 2 467.382 5.065 50 0 JKAALO CC[C@H](C(=O)N1CC[NH+](C[C@@H](OCc2cccc(C)c2)c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000023335522 556044828 /nfs/dbraw/zinc/04/48/28/556044828.db2.gz SPOIZOYMUPDYBA-URLMMPGGSA-N 1 2 491.075 6.244 50 0 JKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3cccc(C)c3)CC2)OCc2cccc(Cl)c2)c1 ZINC000023335558 556044958 /nfs/dbraw/zinc/04/49/58/556044958.db2.gz WJZSXLRDXVYQIU-MHZLTWQESA-N 1 2 479.020 5.373 50 0 JKAALO CC[C@H](C(=O)N1CC[NH+](C[C@H](OCc2ccc(C)cc2)c2cccc(OC)c2)CC1)c1ccccc1 ZINC000023335668 556045238 /nfs/dbraw/zinc/04/52/38/556045238.db2.gz GRGNRUVKMCEBMC-KYJUHHDHSA-N 1 2 486.656 5.600 50 0 JKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3cc(F)ccc3C)CC2)OCc2ccc(C)cc2)c1 ZINC000023336003 556045400 /nfs/dbraw/zinc/04/54/00/556045400.db2.gz OLEAORQXMNAEBE-NDEPHWFRSA-N 1 2 476.592 5.167 50 0 JKAALO O=C(c1ccco1)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000023335826 556045495 /nfs/dbraw/zinc/04/54/95/556045495.db2.gz GZZAZWWJTAPCGY-QHCPKHFHSA-N 1 2 492.925 5.668 50 0 JKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3cc(F)ccc3C)CC2)c2ccc(Cl)cc2)c1 ZINC000023335842 556045525 /nfs/dbraw/zinc/04/55/25/556045525.db2.gz JWNWQJWCOJODPW-MHZLTWQESA-N 1 2 481.011 5.812 50 0 JKAALO O=C(c1ccc(Cl)c(Cl)c1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023336268 556046125 /nfs/dbraw/zinc/04/61/25/556046125.db2.gz QDNQLAZKVJEUTH-HSZRJFAPSA-N 1 2 459.804 6.194 50 0 JKAALO O=C(c1ccc(Cl)cc1Cl)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023336635 556046552 /nfs/dbraw/zinc/04/65/52/556046552.db2.gz FABQYSWZWPVAIL-QHCPKHFHSA-N 1 2 459.804 6.194 50 0 JKAALO CCN(C(=O)CSc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1)c1cccc2ccccc21 ZINC000012558533 556048288 /nfs/dbraw/zinc/04/82/88/556048288.db2.gz IJAKTJQJAALDNN-GOSISDBHSA-N 1 2 477.609 5.327 50 0 JKAALO CCN(CC)[P@@](/C=C1/N(C)c2ccccc2C1(C)C)(=[NH+]c1ccc(C)cc1C)c1ccccc1 ZINC000012559319 556050046 /nfs/dbraw/zinc/05/00/46/556050046.db2.gz VDMNKZXYFIRGIS-GXFIQTFOSA-N 1 2 471.629 7.987 50 0 JKAALO CCn1c2ccccc2[nH+]c1CCc1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1 ZINC000015870460 556050106 /nfs/dbraw/zinc/05/01/06/556050106.db2.gz LCQTYEBVXIDASJ-UHFFFAOYSA-N 1 2 484.419 5.405 50 0 JKAALO Cc1ccc2[nH]c(CCc3ccc(NS(=O)(=O)c4ccc(Br)cc4)cc3)[nH+]c2c1 ZINC000015870687 556050503 /nfs/dbraw/zinc/05/05/03/556050503.db2.gz KZFVGTYGFKWBAM-UHFFFAOYSA-N 1 2 470.392 5.220 50 0 JKAALO CCn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2ccc(CC(C)C)cc2)cc1 ZINC000015870606 556050578 /nfs/dbraw/zinc/05/05/78/556050578.db2.gz KOYKACINNZHLCM-UHFFFAOYSA-N 1 2 461.631 5.841 50 0 JKAALO CCCn1c(CCc2ccc(NS(=O)(=O)c3cc(OC)ccc3OC)cc2)[nH+]c2ccccc21 ZINC000015870750 556050900 /nfs/dbraw/zinc/05/09/00/556050900.db2.gz YBPOKKDIICBIHO-UHFFFAOYSA-N 1 2 479.602 5.050 50 0 JKAALO CCCn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2cccc(Cl)c2C)cc1 ZINC000015870785 556051006 /nfs/dbraw/zinc/05/10/06/556051006.db2.gz BYCFPMGTUPXAQY-UHFFFAOYSA-N 1 2 468.022 5.994 50 0 JKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)Nc3ccc(F)cc3)CC2)OCc2cccc(Cl)c2)c1 ZINC000023424136 556052522 /nfs/dbraw/zinc/05/25/22/556052522.db2.gz AIOBYOLYGQDQJW-AREMUKBSSA-N 1 2 497.998 5.595 50 0 JKAALO CN(C)c1ccc(C(=O)N2CC[NH+]([C@@H](c3ccccc3)c3ccc(Br)cc3)CC2)cc1 ZINC000023425628 556053134 /nfs/dbraw/zinc/05/31/34/556053134.db2.gz URWLGPSRGKLGMM-VWLOTQADSA-N 1 2 478.434 5.063 50 0 JKAALO O=C(c1ccc(F)cc1)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023427278 556054259 /nfs/dbraw/zinc/05/42/59/556054259.db2.gz YKKBDGWFOLNZMC-RUZDIDTESA-N 1 2 488.937 5.473 50 0 JKAALO O=C(Nc1c(F)cc(F)cc1F)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000023428710 556055018 /nfs/dbraw/zinc/05/50/18/556055018.db2.gz XBOORBPVISALDT-UHFFFAOYSA-N 1 2 461.434 5.321 50 0 JKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3cccc(Cl)c3)CC2)OCc2cccc(Cl)c2)c1 ZINC000023429869 556055385 /nfs/dbraw/zinc/05/53/85/556055385.db2.gz NLJJMGHBTITBGX-SANMLTNESA-N 1 2 499.438 5.718 50 0 JKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3cc(C)nc(Cl)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000023430506 556055429 /nfs/dbraw/zinc/05/54/29/556055429.db2.gz MKXBSNSQBVXOMB-VWLOTQADSA-N 1 2 498.454 5.721 50 0 JKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3cc(F)ccc3C)CC2)c2ccc(Cl)cc2)c1 ZINC000023431344 556056032 /nfs/dbraw/zinc/05/60/32/556056032.db2.gz UQCRXVSWGKTGIW-MHZLTWQESA-N 1 2 497.010 5.512 50 0 JKAALO CC(C)CCC(=O)N1CC[NH+](Cc2cccc(-c3noc(-c4cccc(C(F)(F)F)c4)n3)c2)CC1 ZINC000023436898 556058311 /nfs/dbraw/zinc/05/83/11/556058311.db2.gz YJXOPGZHZSGXMJ-UHFFFAOYSA-N 1 2 486.538 5.503 50 0 JKAALO Cc1c(Cl)cccc1NC(=O)C[NH+](CCC1=CCCCC1)CC(=O)Nc1cccc(Cl)c1C ZINC000012565262 556062221 /nfs/dbraw/zinc/06/22/21/556062221.db2.gz ODCXMHMQYABPPC-UHFFFAOYSA-N 1 2 488.459 6.380 50 0 JKAALO Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccccn1)N1c3ccccc3N(Cc3ccccc3)C1=[NH+]2 ZINC000015911142 556065106 /nfs/dbraw/zinc/06/51/06/556065106.db2.gz LWZCLBODMWFSCI-MUUNZHRXSA-N 1 2 468.564 6.193 50 0 JKAALO O=C(Nc1nc(-c2ccccc2)cs1)[C@H](c1ccccc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000012569580 556072521 /nfs/dbraw/zinc/07/25/21/556072521.db2.gz SWYKEXPOJRRXQM-VWLOTQADSA-N 1 2 454.599 5.312 50 0 JKAALO Cc1cc(OC[C@@H](O)C[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1C(C)C ZINC000023471709 556074033 /nfs/dbraw/zinc/07/40/33/556074033.db2.gz WBZUORWVFTUSPE-MHZLTWQESA-N 1 2 458.646 5.265 50 0 JKAALO O[C@H](COc1ccc(-c2ccccc2)cc1)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000023473248 556074247 /nfs/dbraw/zinc/07/42/47/556074247.db2.gz HQMHJHGQTPJNLZ-PMERELPUSA-N 1 2 478.636 5.501 50 0 JKAALO Cc1ccc(NC(=O)c2c(NC(=O)C[NH+]3CCCC3)sc3c2CC[C@H](C(C)(C)C)C3)c(C)c1 ZINC000015946061 556082184 /nfs/dbraw/zinc/08/21/84/556082184.db2.gz SUUNODGFGHIBBZ-IBGZPJMESA-N 1 2 467.679 5.803 50 0 JKAALO CCCCn1c(SCc2nnc(-c3ccc(Br)cc3)o2)nnc1[C@H](CC)[NH+](C)C ZINC000012589088 556085743 /nfs/dbraw/zinc/08/57/43/556085743.db2.gz LJKZHWHEIAKBJJ-INIZCTEOSA-N 1 2 479.448 5.196 50 0 JKAALO COc1ccc(C(C)(C)C)cc1NC(=O)CSc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1 ZINC000012595330 556089589 /nfs/dbraw/zinc/08/95/89/556089589.db2.gz NDAKPZUJIFSTFA-INIZCTEOSA-N 1 2 485.629 5.066 50 0 JKAALO COc1cccc2cc([C@@H](C)N(CCC[NH+]3CCOCC3)C(=S)Nc3cc(C)ccc3C)oc21 ZINC000015961338 556092718 /nfs/dbraw/zinc/09/27/18/556092718.db2.gz RLFBQFQVLPPXHS-OAQYLSRUSA-N 1 2 481.662 5.541 50 0 JKAALO COc1cccc2cc([C@@H](C)N(CCC[NH+]3CCOCC3)C(=S)Nc3cc(C)cc(C)c3)oc21 ZINC000015961341 556092743 /nfs/dbraw/zinc/09/27/43/556092743.db2.gz OQZDZEQCHGFKHZ-OAQYLSRUSA-N 1 2 481.662 5.541 50 0 JKAALO COc1cccc2cc([C@H](C)N(CCC[NH+]3CCOCC3)C(=S)Nc3c(C)cccc3C)oc21 ZINC000015961345 556092784 /nfs/dbraw/zinc/09/27/84/556092784.db2.gz SIYHGCZIYMLMFA-NRFANRHFSA-N 1 2 481.662 5.541 50 0 JKAALO COc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3C)nnc2[C@H](C)[NH+]2CCCCC2)cc1 ZINC000012641043 556096401 /nfs/dbraw/zinc/09/64/01/556096401.db2.gz SKDGGMWFHLVXLZ-NRFANRHFSA-N 1 2 493.677 5.479 50 0 JKAALO COc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3C)nnc2[C@@H](C)[NH+]2CCCCC2)cc1 ZINC000012641037 556096424 /nfs/dbraw/zinc/09/64/24/556096424.db2.gz SKDGGMWFHLVXLZ-OAQYLSRUSA-N 1 2 493.677 5.479 50 0 JKAALO Cc1cc(C)c2nc(-c3ccncc3)cc(C(=O)N3CC[NH+](Cc4ccccc4Cl)CC3)c2c1 ZINC000015989341 556102009 /nfs/dbraw/zinc/10/20/09/556102009.db2.gz GIFWDRNCIBUXRZ-UHFFFAOYSA-N 1 2 471.004 5.525 50 0 JKAALO C[C@@H]([NH2+]Cc1nc(=O)c2c(-c3ccccc3Cl)csc2[nH]1)c1ccccc1Br ZINC000012739641 556107584 /nfs/dbraw/zinc/10/75/84/556107584.db2.gz JKPNYXTURCRJJP-GFCCVEGCSA-N 1 2 474.811 5.918 50 0 JKAALO O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[NH+]1CCC(c2nc3ccccc3s2)CC1 ZINC000023989362 556112775 /nfs/dbraw/zinc/11/27/75/556112775.db2.gz SYAFMYISORWURF-GDLZYMKVSA-N 1 2 496.636 5.123 50 0 JKAALO C[C@]1(c2ccc3ccccc3c2)NC(=O)N(C[N@@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O ZINC000012799171 556113957 /nfs/dbraw/zinc/11/39/57/556113957.db2.gz XUQPTOWBSKKXBE-NFQMXDRXSA-N 1 2 470.598 5.054 50 0 JKAALO C[C@]1(c2ccc3ccccc3c2)NC(=O)N(C[N@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O ZINC000012799171 556113960 /nfs/dbraw/zinc/11/39/60/556113960.db2.gz XUQPTOWBSKKXBE-NFQMXDRXSA-N 1 2 470.598 5.054 50 0 JKAALO CC(=O)N(c1nc(C[N@@H+]2CCC[C@H](c3nc4ccccc4s3)C2)cs1)c1cccc(C)c1C ZINC000023989997 556114171 /nfs/dbraw/zinc/11/41/71/556114171.db2.gz VLCBUHYCUJGANC-FQEVSTJZSA-N 1 2 476.671 6.434 50 0 JKAALO CC(=O)N(c1nc(C[N@H+]2CCC[C@H](c3nc4ccccc4s3)C2)cs1)c1cccc(C)c1C ZINC000023989997 556114174 /nfs/dbraw/zinc/11/41/74/556114174.db2.gz VLCBUHYCUJGANC-FQEVSTJZSA-N 1 2 476.671 6.434 50 0 JKAALO Clc1ccccc1C[N@@H+]1CCO[C@@H](CSc2nnc(-c3ccncc3)n2Cc2ccccc2)C1 ZINC000024002143 556115979 /nfs/dbraw/zinc/11/59/79/556115979.db2.gz XPKWJBLBIIECDZ-HSZRJFAPSA-N 1 2 492.048 5.035 50 0 JKAALO Clc1ccccc1C[N@H+]1CCO[C@@H](CSc2nnc(-c3ccncc3)n2Cc2ccccc2)C1 ZINC000024002143 556115983 /nfs/dbraw/zinc/11/59/83/556115983.db2.gz XPKWJBLBIIECDZ-HSZRJFAPSA-N 1 2 492.048 5.035 50 0 JKAALO CCOc1ccc(-n2c(C[NH2+][C@H](C)c3ccc(OCC)c(OCC)c3)nc3ccccc3c2=O)cc1 ZINC000016047188 556126020 /nfs/dbraw/zinc/12/60/20/556126020.db2.gz MQYIRIBSLHSPHB-HXUWFJFHSA-N 1 2 487.600 5.433 50 0 JKAALO COc1ccc(OC)c([C@@H](C)[NH2+]Cc2nc(=O)c3c(-c4ccccc4Cl)csc3[nH]2)c1 ZINC000012907762 556126911 /nfs/dbraw/zinc/12/69/11/556126911.db2.gz DEXQIASHXPGMTB-CYBMUJFWSA-N 1 2 455.967 5.173 50 0 JKAALO COc1ccc(NC(=O)[C@@H](C)Sc2nnc([C@H](C)[NH+](C)C)n2-c2ccc(Cl)cc2)cc1Cl ZINC000024228525 556127553 /nfs/dbraw/zinc/12/75/53/556127553.db2.gz GFMMZBLDBPWIEE-UONOGXRCSA-N 1 2 494.448 5.325 50 0 JKAALO CC(=O)N(c1nc(C[NH+]2CCC(c3nc4ccccc4s3)CC2)cs1)c1ccc(F)cc1F ZINC000012908751 556127957 /nfs/dbraw/zinc/12/79/57/556127957.db2.gz WTMLIFHJCYLWPU-UHFFFAOYSA-N 1 2 484.597 6.095 50 0 JKAALO Cn1cc[nH+]c1[C@H](NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1 ZINC000016261787 556131444 /nfs/dbraw/zinc/13/14/44/556131444.db2.gz ROWHBBRPQYQRMJ-MRXNPFEDSA-N 1 2 461.793 5.631 50 0 JKAALO O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000012918159 556137050 /nfs/dbraw/zinc/13/70/50/556137050.db2.gz XCIAIOWVEYURDC-UHFFFAOYSA-N 1 2 499.636 5.249 50 0 JKAALO C[C@H](c1nc(=O)c2c(-c3cccs3)csc2[nH]1)[NH+]1CCC(C(=O)Nc2ccccc2)CC1 ZINC000012930634 556147534 /nfs/dbraw/zinc/14/75/34/556147534.db2.gz PDUIJHSTNGZZNB-OAHLLOKOSA-N 1 2 464.616 5.125 50 0 JKAALO C[C@@H](c1nc(=O)c2c(-c3cccs3)csc2[nH]1)[NH+]1CCC(C(=O)Nc2ccccc2)CC1 ZINC000012930640 556147639 /nfs/dbraw/zinc/14/76/39/556147639.db2.gz PDUIJHSTNGZZNB-HNNXBMFYSA-N 1 2 464.616 5.125 50 0 JKAALO Cc1sc2[nH]c(C[NH2+][C@H](C)c3ccc(Cl)cc3Cl)nc(=O)c2c1-c1ccc(C)cc1 ZINC000016634315 556148585 /nfs/dbraw/zinc/14/85/85/556148585.db2.gz BYYIFCRPFBJZJS-CYBMUJFWSA-N 1 2 458.414 6.426 50 0 JKAALO Cc1ccccc1-n1nnnc1[C@H](c1ccccc1)[N@H+](C)Cc1cccc(Oc2ccccc2)c1 ZINC000016677742 556150378 /nfs/dbraw/zinc/15/03/78/556150378.db2.gz HQAGMYKFGGCHFF-NDEPHWFRSA-N 1 2 461.569 5.984 50 0 JKAALO Cc1ccccc1-n1nnnc1[C@H](c1ccccc1)[N@@H+](C)Cc1cccc(Oc2ccccc2)c1 ZINC000016677742 556150381 /nfs/dbraw/zinc/15/03/81/556150381.db2.gz HQAGMYKFGGCHFF-NDEPHWFRSA-N 1 2 461.569 5.984 50 0 JKAALO C[C@@H](c1nnc(SCC(=O)N2CC[C@H](C)Sc3ccccc32)n1-c1ccc(F)cc1)[NH+](C)C ZINC000024876222 556161877 /nfs/dbraw/zinc/16/18/77/556161877.db2.gz UDFVTXOFEJFCFF-IRXDYDNUSA-N 1 2 485.654 5.039 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@H+](CC(=O)Nc1cc(Cl)ccc1C)CC2 ZINC000012987310 556181528 /nfs/dbraw/zinc/18/15/28/556181528.db2.gz LAMPFNIZWWQPKY-DEOSSOPVSA-N 1 2 456.995 5.313 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@@H+](CC(=O)Nc1cc(Cl)ccc1C)CC2 ZINC000012987310 556181531 /nfs/dbraw/zinc/18/15/31/556181531.db2.gz LAMPFNIZWWQPKY-DEOSSOPVSA-N 1 2 456.995 5.313 50 0 JKAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@H+](CC(=O)Nc1c(C)cccc1C(C)C)CC2 ZINC000012988932 556182792 /nfs/dbraw/zinc/18/27/92/556182792.db2.gz HAMWIMLTFXKUBK-HHHXNRCGSA-N 1 2 464.631 5.783 50 0 JKAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@@H+](CC(=O)Nc1c(C)cccc1C(C)C)CC2 ZINC000012988932 556182794 /nfs/dbraw/zinc/18/27/94/556182794.db2.gz HAMWIMLTFXKUBK-HHHXNRCGSA-N 1 2 464.631 5.783 50 0 JKAALO COc1ccccc1-c1cc(CSc2nnc([C@@H](C)[NH+]3CCCCC3)n2-c2ccc(F)cc2)on1 ZINC000012991307 556184068 /nfs/dbraw/zinc/18/40/68/556184068.db2.gz HAEUSDPADZKXBE-GOSISDBHSA-N 1 2 493.608 5.909 50 0 JKAALO O=C(c1cccc2cc[nH]c21)N1CC[NH+](Cc2cccc(-c3noc(-c4cccc(Cl)c4)n3)c2)CC1 ZINC000025158908 556198487 /nfs/dbraw/zinc/19/84/87/556198487.db2.gz VVSLAKZVLHKOST-UHFFFAOYSA-N 1 2 497.986 5.496 50 0 JKAALO COc1ccc(C2=C(C[NH+]3CCOCC3)[C@@H](Cc3ccccc3)c3ccccc3O2)cc1OC ZINC000025178261 556202553 /nfs/dbraw/zinc/20/25/53/556202553.db2.gz QZSLAQNZDXEESH-DEOSSOPVSA-N 1 2 457.570 5.166 50 0 JKAALO Cc1ccc(N2C(=O)C[C@@H](C(=O)Nc3cccc(Cn4cc[nH+]c4)c3)[C@H]2c2cccs2)cc1 ZINC000025178717 556202685 /nfs/dbraw/zinc/20/26/85/556202685.db2.gz XXCYYCFOKYREBU-RDGATRHJSA-N 1 2 456.571 5.034 50 0 JKAALO Cc1cc(N2CCCCC2)nc(Nc2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)[nH+]1 ZINC000017013384 556203508 /nfs/dbraw/zinc/20/35/08/556203508.db2.gz ULDVCLIBWNUWBE-UHFFFAOYSA-N 1 2 463.585 6.438 50 0 JKAALO Cc1cc(N2CCCCC2)nc(Nc2ccc(NC(=O)c3ccc(Br)o3)cc2)[nH+]1 ZINC000017013409 556203569 /nfs/dbraw/zinc/20/35/69/556203569.db2.gz PHPUVGCZTKOQPA-UHFFFAOYSA-N 1 2 456.344 5.127 50 0 JKAALO Cc1cc(N2CCCC2)nc(Nc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)[nH+]1 ZINC000017013866 556203895 /nfs/dbraw/zinc/20/38/95/556203895.db2.gz PPSWMRFYGVAPAJ-UHFFFAOYSA-N 1 2 459.575 5.083 50 0 JKAALO Cc1cc(N2CCCCC2)nc(Nc2ccc(NS(=O)(=O)c3ccc4cccc5c4c3CC5)cc2)[nH+]1 ZINC000017013850 556203928 /nfs/dbraw/zinc/20/39/28/556203928.db2.gz BUYXRVLOHCNVST-UHFFFAOYSA-N 1 2 499.640 5.572 50 0 JKAALO Cc1cc(N(C)C)nc(Nc2ccc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc2)[nH+]1 ZINC000017013802 556203953 /nfs/dbraw/zinc/20/39/53/556203953.db2.gz ZMFXUKBVOUSACF-UHFFFAOYSA-N 1 2 459.575 5.062 50 0 JKAALO C[C@H](c1nnc(SCc2csc(-c3ccco3)n2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000025353767 556210153 /nfs/dbraw/zinc/21/01/53/556210153.db2.gz YMNGSJKSWKWKSQ-MRXNPFEDSA-N 1 2 469.611 5.962 50 0 JKAALO FC(F)(F)c1cccc([NH+]=P(N2CCCCC2)(N2CCCCC2)C23CC4CC(CC(C4)C2)C3)c1 ZINC000025501511 556218446 /nfs/dbraw/zinc/21/84/46/556218446.db2.gz CNHHTXNDLRDRAQ-UHFFFAOYSA-N 1 2 493.598 8.309 50 0 JKAALO Cc1nn(Cc2ccc(C)cc2)c(Cl)c1C(=O)NC[C@H](c1c(F)cccc1Cl)[NH+](C)C ZINC000013026817 556219500 /nfs/dbraw/zinc/21/95/00/556219500.db2.gz COFLIFLEQOJYJE-LJQANCHMSA-N 1 2 463.384 5.027 50 0 JKAALO CCOc1ccc(-c2cc(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)c3ccccc3n2)cc1 ZINC000017130595 556221291 /nfs/dbraw/zinc/22/12/91/556221291.db2.gz IXOWZZATXWPLJN-DHZHZOJOSA-N 1 2 477.608 5.772 50 0 JKAALO Cc1ccc2[nH]c(CC[C@H](C)[C@@H]3CC[C@@H]4[C@@H]5CC[C@@H]6C[C@@H](O)CC[C@]6(C)[C@@H]5CC[C@@]43C)[nH+]c2c1 ZINC000017185624 556235265 /nfs/dbraw/zinc/23/52/65/556235265.db2.gz PNDIQIYGAYXTNR-KDPUCFSDSA-N 1 2 462.722 7.460 50 0 JKAALO Cc1ccc2[nH+]c(CC[C@H](C)[C@@H]3CC[C@@H]4[C@@H]5CC[C@@H]6C[C@@H](O)CC[C@]6(C)[C@@H]5CC[C@@]43C)[nH]c2c1 ZINC000017185624 556235268 /nfs/dbraw/zinc/23/52/68/556235268.db2.gz PNDIQIYGAYXTNR-KDPUCFSDSA-N 1 2 462.722 7.460 50 0 JKAALO Cc1ccc(C)c(Sc2ccc(NC(=O)C[NH+]3CCN(c4cccc(Cl)c4)CC3)cc2)c1 ZINC000013038436 556236317 /nfs/dbraw/zinc/23/63/17/556236317.db2.gz LVBXSEDWTUHKKL-UHFFFAOYSA-N 1 2 466.050 5.869 50 0 JKAALO C[C@@H](Sc1nnc([C@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1)c1nnc(-c2ccccc2)o1 ZINC000026053561 556240570 /nfs/dbraw/zinc/24/05/70/556240570.db2.gz JBZCSSCULROSFK-ZWKOTPCHSA-N 1 2 478.597 5.857 50 0 JKAALO COc1ccc(C[N@H+](C)[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)cc1OC ZINC000013039730 556241375 /nfs/dbraw/zinc/24/13/75/556241375.db2.gz QETOMBXYXBVLLA-HSZRJFAPSA-N 1 2 492.925 6.188 50 0 JKAALO COc1ccc(C[N@@H+](C)[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)cc1OC ZINC000013039730 556241377 /nfs/dbraw/zinc/24/13/77/556241377.db2.gz QETOMBXYXBVLLA-HSZRJFAPSA-N 1 2 492.925 6.188 50 0 JKAALO CCCCOc1ccc(C(=O)Nc2ccc(Nc3nc(N4CCCCC4)cc(C)[nH+]3)cc2)cc1 ZINC000017270792 556249433 /nfs/dbraw/zinc/24/94/33/556249433.db2.gz ATYUUWHBRUKSPQ-UHFFFAOYSA-N 1 2 459.594 5.950 50 0 JKAALO CCOc1c(C)cc(S(=O)(=O)Nc2ccc(Nc3nc(N4CCCCC4)cc(C)[nH+]3)cc2)cc1C ZINC000017306994 556254459 /nfs/dbraw/zinc/25/44/59/556254459.db2.gz VQPRAQBVXJERIY-UHFFFAOYSA-N 1 2 495.649 5.335 50 0 JKAALO O=c1nc(C[N@@H+](Cc2cccs2)C[C@H]2CCCO2)[nH]c2scc(-c3ccc(F)cc3)c21 ZINC000017308088 556255922 /nfs/dbraw/zinc/25/59/22/556255922.db2.gz ZKPGWRJPOXDSHB-QGZVFWFLSA-N 1 2 455.580 5.033 50 0 JKAALO O=c1nc(C[N@H+](Cc2cccs2)C[C@H]2CCCO2)[nH]c2scc(-c3ccc(F)cc3)c21 ZINC000017308088 556255924 /nfs/dbraw/zinc/25/59/24/556255924.db2.gz ZKPGWRJPOXDSHB-QGZVFWFLSA-N 1 2 455.580 5.033 50 0 JKAALO CCOc1ccc(C(=O)Nc2ccc(Nc3nc(N4CCCCC4)cc(C)[nH+]3)cc2)cc1OCC ZINC000017315504 556257472 /nfs/dbraw/zinc/25/74/72/556257472.db2.gz YHHKZPIJSOGQLZ-UHFFFAOYSA-N 1 2 475.593 5.569 50 0 JKAALO COc1cccc(-c2nn(C[N@H+](C)Cc3ccccc3)c(=S)n2-c2ccc(Cl)cc2)c1 ZINC000013063493 556260099 /nfs/dbraw/zinc/26/00/99/556260099.db2.gz PVXJIVYXINFXRP-UHFFFAOYSA-N 1 2 450.995 5.822 50 0 JKAALO COc1cccc(-c2nn(C[N@@H+](C)Cc3ccccc3)c(=S)n2-c2ccc(Cl)cc2)c1 ZINC000013063493 556260103 /nfs/dbraw/zinc/26/01/03/556260103.db2.gz PVXJIVYXINFXRP-UHFFFAOYSA-N 1 2 450.995 5.822 50 0 JKAALO Cc1ccccc1N1CC[NH+](CC(=O)N2N=C(c3ccc4ccccc4c3)C[C@H]2c2ccccc2)CC1 ZINC000013068936 556265353 /nfs/dbraw/zinc/26/53/53/556265353.db2.gz MISUNEJZMYZEKP-HKBQPEDESA-N 1 2 488.635 5.648 50 0 JKAALO S=c1oc(-c2cc(-c3ccccn3)nc3ccccc32)nn1C[N@@H+]1CCC[C@@H]1c1cccs1 ZINC000013070092 556267040 /nfs/dbraw/zinc/26/70/40/556267040.db2.gz QWTRKENBGNAVPO-JOCHJYFZSA-N 1 2 471.611 6.339 50 0 JKAALO S=c1oc(-c2cc(-c3ccccn3)nc3ccccc32)nn1C[N@H+]1CCC[C@@H]1c1cccs1 ZINC000013070092 556267044 /nfs/dbraw/zinc/26/70/44/556267044.db2.gz QWTRKENBGNAVPO-JOCHJYFZSA-N 1 2 471.611 6.339 50 0 JKAALO CC(C)(C)c1ccc(-c2nn(C[N@@H+]3CCC[C@@H](C(N)=O)C3)c(=S)n2-c2ccc(Cl)cc2)cc1 ZINC000013071567 556269567 /nfs/dbraw/zinc/26/95/67/556269567.db2.gz UZHDSQNQZAAFCQ-GOSISDBHSA-N 1 2 484.069 5.176 50 0 JKAALO CC(C)(C)c1ccc(-c2nn(C[N@H+]3CCC[C@@H](C(N)=O)C3)c(=S)n2-c2ccc(Cl)cc2)cc1 ZINC000013071567 556269568 /nfs/dbraw/zinc/26/95/68/556269568.db2.gz UZHDSQNQZAAFCQ-GOSISDBHSA-N 1 2 484.069 5.176 50 0 JKAALO CCn1c(=S)n(C[N@@H+]2CCC[C@H](c3nc4ccccc4s3)C2)nc1-c1ccccc1OC ZINC000013071769 556270119 /nfs/dbraw/zinc/27/01/19/556270119.db2.gz BBMRJCJBMGVZEA-KRWDZBQOSA-N 1 2 465.648 5.556 50 0 JKAALO CCn1c(=S)n(C[N@H+]2CCC[C@H](c3nc4ccccc4s3)C2)nc1-c1ccccc1OC ZINC000013071769 556270121 /nfs/dbraw/zinc/27/01/21/556270121.db2.gz BBMRJCJBMGVZEA-KRWDZBQOSA-N 1 2 465.648 5.556 50 0 JKAALO COc1ccccc1-c1nn(C[N@H+](C)Cc2ccccc2)c(=S)n1-c1ccc(Cl)cc1 ZINC000013072072 556270707 /nfs/dbraw/zinc/27/07/07/556270707.db2.gz OBEDWQJZLSLTTG-UHFFFAOYSA-N 1 2 450.995 5.822 50 0 JKAALO COc1ccccc1-c1nn(C[N@@H+](C)Cc2ccccc2)c(=S)n1-c1ccc(Cl)cc1 ZINC000013072072 556270712 /nfs/dbraw/zinc/27/07/12/556270712.db2.gz OBEDWQJZLSLTTG-UHFFFAOYSA-N 1 2 450.995 5.822 50 0 JKAALO COc1ccc(C[N@H+](C)Cn2nc(-c3ccc(Cl)cc3)n(Cc3ccccc3)c2=S)cc1 ZINC000013072649 556271524 /nfs/dbraw/zinc/27/15/24/556271524.db2.gz PCGCKXZNPAFWNB-UHFFFAOYSA-N 1 2 465.022 5.881 50 0 JKAALO COc1ccc(C[N@@H+](C)Cn2nc(-c3ccc(Cl)cc3)n(Cc3ccccc3)c2=S)cc1 ZINC000013072649 556271526 /nfs/dbraw/zinc/27/15/26/556271526.db2.gz PCGCKXZNPAFWNB-UHFFFAOYSA-N 1 2 465.022 5.881 50 0 JKAALO CCOc1ccc(C[N@H+](C)Cn2nc(-c3ccc(F)cc3)n(Cc3ccccc3)c2=S)cc1 ZINC000013073736 556273936 /nfs/dbraw/zinc/27/39/36/556273936.db2.gz RYECINCWKMUJIV-UHFFFAOYSA-N 1 2 462.594 5.757 50 0 JKAALO CCOc1ccc(C[N@@H+](C)Cn2nc(-c3ccc(F)cc3)n(Cc3ccccc3)c2=S)cc1 ZINC000013073736 556273939 /nfs/dbraw/zinc/27/39/39/556273939.db2.gz RYECINCWKMUJIV-UHFFFAOYSA-N 1 2 462.594 5.757 50 0 JKAALO C[N@@H+](Cc1ccccc1)Cn1nc(COc2ccc(Cl)cc2)n(-c2ccccc2)c1=S ZINC000013074150 556274484 /nfs/dbraw/zinc/27/44/84/556274484.db2.gz BUIKEQSEACNFNC-UHFFFAOYSA-N 1 2 450.995 5.725 50 0 JKAALO C[N@H+](Cc1ccccc1)Cn1nc(COc2ccc(Cl)cc2)n(-c2ccccc2)c1=S ZINC000013074150 556274487 /nfs/dbraw/zinc/27/44/87/556274487.db2.gz BUIKEQSEACNFNC-UHFFFAOYSA-N 1 2 450.995 5.725 50 0 JKAALO CC[C@H](NC(=O)CSc1nnc([C@@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1)c1ccc(C)cc1 ZINC000013075513 556277091 /nfs/dbraw/zinc/27/70/91/556277091.db2.gz IJUWKYKHJKALRN-YKSBVNFPSA-N 1 2 495.668 5.621 50 0 JKAALO Cc1ccccc1[C@H](C)NC(=O)CSc1nnc([C@@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1 ZINC000013075502 556277133 /nfs/dbraw/zinc/27/71/33/556277133.db2.gz IBSZBADLRHMFOT-VQTJNVASSA-N 1 2 481.641 5.231 50 0 JKAALO COc1ccc(C[N@H+](C)CC(=O)Nc2ccc(Sc3cc(C)ccc3C)cc2)c(OC)c1OC ZINC000013097165 556293230 /nfs/dbraw/zinc/29/32/30/556293230.db2.gz WHMNEIPUULICMV-UHFFFAOYSA-N 1 2 480.630 5.551 50 0 JKAALO COc1ccc(C[N@@H+](C)CC(=O)Nc2ccc(Sc3cc(C)ccc3C)cc2)c(OC)c1OC ZINC000013097165 556293234 /nfs/dbraw/zinc/29/32/34/556293234.db2.gz WHMNEIPUULICMV-UHFFFAOYSA-N 1 2 480.630 5.551 50 0 JKAALO Cc1cccc(-c2nn(C[N@@H+]3CCC[C@@H](c4nc5ccccc5s4)C3)c(=S)n2-c2ccccc2)c1 ZINC000013097662 556294853 /nfs/dbraw/zinc/29/48/53/556294853.db2.gz CEJGBOBXDJUQOX-JOCHJYFZSA-N 1 2 497.693 6.826 50 0 JKAALO Cc1cccc(-c2nn(C[N@H+]3CCC[C@@H](c4nc5ccccc5s4)C3)c(=S)n2-c2ccccc2)c1 ZINC000013097662 556294857 /nfs/dbraw/zinc/29/48/57/556294857.db2.gz CEJGBOBXDJUQOX-JOCHJYFZSA-N 1 2 497.693 6.826 50 0 JKAALO S=c1n(C[N@@H+]2CCC[C@H]3CCCC[C@@H]32)nc(COc2ccc(Cl)cc2)n1-c1ccccc1 ZINC000013098353 556297147 /nfs/dbraw/zinc/29/71/47/556297147.db2.gz XTCKMVDFPPOYMU-XXBNENTESA-N 1 2 469.054 6.248 50 0 JKAALO S=c1n(C[N@H+]2CCC[C@H]3CCCC[C@@H]32)nc(COc2ccc(Cl)cc2)n1-c1ccccc1 ZINC000013098353 556297152 /nfs/dbraw/zinc/29/71/52/556297152.db2.gz XTCKMVDFPPOYMU-XXBNENTESA-N 1 2 469.054 6.248 50 0 JKAALO CCOc1ccccc1N1CC[NH+]([C@@H](C(=O)Nc2ccc(OC)c(Cl)c2)c2ccccc2)CC1 ZINC000013098666 556297794 /nfs/dbraw/zinc/29/77/94/556297794.db2.gz LGCRZAFUGSGODF-AREMUKBSSA-N 1 2 480.008 5.249 50 0 JKAALO CCC(C)(C)c1ccc(OC[C@@H](O)C[NH+]2CCN(C(=O)c3ccccc3)CC2)c(C(C)(C)CC)c1 ZINC000027571882 556298469 /nfs/dbraw/zinc/29/84/69/556298469.db2.gz FGFPSTVOYBLOSK-VWLOTQADSA-N 1 2 480.693 5.260 50 0 JKAALO CCN(CC)C(=O)[C@H](Sc1nnc(C[NH+]2CCCCC2)n1Cc1ccccc1)c1ccccc1 ZINC000019297775 556338582 /nfs/dbraw/zinc/33/85/82/556338582.db2.gz QIZVNVWZVWTJCM-RUZDIDTESA-N 1 2 477.678 5.014 50 0 JKAALO C[N@H+](CC(=O)Nc1ccccc1OC(F)F)Cc1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000028728327 556340771 /nfs/dbraw/zinc/34/07/71/556340771.db2.gz UZXGLULHMUINSD-UHFFFAOYSA-N 1 2 462.500 5.211 50 0 JKAALO C[N@@H+](CC(=O)Nc1ccccc1OC(F)F)Cc1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000028728327 556340773 /nfs/dbraw/zinc/34/07/73/556340773.db2.gz UZXGLULHMUINSD-UHFFFAOYSA-N 1 2 462.500 5.211 50 0 JKAALO Clc1ccc([C@@H](Sc2nnc(NCCC[NH+]3CCOCC3)s2)c2ccccc2)cc1 ZINC000013134227 556362105 /nfs/dbraw/zinc/36/21/05/556362105.db2.gz WOQTYQYQAOGNFO-FQEVSTJZSA-N 1 2 461.056 5.207 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)[N@H+](Cc1cccc(Br)c1)CC2 ZINC000019732439 556363143 /nfs/dbraw/zinc/36/31/43/556363143.db2.gz IFKCDDVAEHMKOW-XMMPIXPASA-N 1 2 472.810 6.267 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)[N@@H+](Cc1cccc(Br)c1)CC2 ZINC000019732439 556363146 /nfs/dbraw/zinc/36/31/46/556363146.db2.gz IFKCDDVAEHMKOW-XMMPIXPASA-N 1 2 472.810 6.267 50 0 JKAALO COc1ccc([C@H](c2nnnn2-c2c(C)cccc2C)[NH+](Cc2ccccc2)Cc2ccccc2)cc1 ZINC000019760396 556366333 /nfs/dbraw/zinc/36/63/33/556366333.db2.gz ZBUVYOWZYGTUJA-SSEXGKCCSA-N 1 2 489.623 6.080 50 0 JKAALO Clc1ccc2c(c1)C[C@H]([NH+]1CCN(CCOc3ccccc3)CC1)c1ccccc1S2 ZINC000019802212 556378715 /nfs/dbraw/zinc/37/87/15/556378715.db2.gz BSBCEHLRWDJUHZ-DEOSSOPVSA-N 1 2 451.035 5.785 50 0 JKAALO O=C(C[N@@H+]1CCC[C@@H]1c1nc2ccccc2s1)N1N=C(c2ccco2)C[C@@H]1c1cccs1 ZINC000030965285 556390287 /nfs/dbraw/zinc/39/02/87/556390287.db2.gz CLABKLSJPNOBER-RTBURBONSA-N 1 2 462.600 5.466 50 0 JKAALO O=C(C[N@H+]1CCC[C@@H]1c1nc2ccccc2s1)N1N=C(c2ccco2)C[C@@H]1c1cccs1 ZINC000030965285 556390289 /nfs/dbraw/zinc/39/02/89/556390289.db2.gz CLABKLSJPNOBER-RTBURBONSA-N 1 2 462.600 5.466 50 0 JKAALO C[C@H](c1nnc(SCCCC(=O)c2ccc(Br)cc2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000032691325 556470719 /nfs/dbraw/zinc/47/07/19/556470719.db2.gz BIYLALZCFPIRPL-OAHLLOKOSA-N 1 2 491.430 5.547 50 0 JKAALO CCC[N@H+](CC(=O)N1c2ccccc2SC[C@H]1c1ccccc1)Cc1nnc(-c2ccco2)o1 ZINC000032739751 556479809 /nfs/dbraw/zinc/47/98/09/556479809.db2.gz GWKSAAPDBWEFTK-NRFANRHFSA-N 1 2 474.586 5.422 50 0 JKAALO CCC[N@@H+](CC(=O)N1c2ccccc2SC[C@H]1c1ccccc1)Cc1nnc(-c2ccco2)o1 ZINC000032739751 556479813 /nfs/dbraw/zinc/47/98/13/556479813.db2.gz GWKSAAPDBWEFTK-NRFANRHFSA-N 1 2 474.586 5.422 50 0 JKAALO Cc1cc(C)c(NC(=O)Cn2c(C[NH+]3CCCC3)nc3sc4c(c3c2=O)CC[C@@H](C)C4)c(Cl)c1 ZINC000032747329 556484101 /nfs/dbraw/zinc/48/41/01/556484101.db2.gz BOYLIVBMXVDYEP-OAHLLOKOSA-N 1 2 499.080 5.088 50 0 JKAALO COc1ccc(-c2nnc(SCc3[nH+]ccn3Cc3ccccc3)n2-c2ccccc2)cc1 ZINC000032778936 556493260 /nfs/dbraw/zinc/49/32/60/556493260.db2.gz FRCRAPCMFQXUMB-UHFFFAOYSA-N 1 2 453.571 5.480 50 0 JKAALO Cn1c(SCc2[nH+]ccn2Cc2ccccc2)nc2scc(-c3cccs3)c2c1=O ZINC000032778940 556493341 /nfs/dbraw/zinc/49/33/41/556493341.db2.gz OKLFHJKCCKCHSB-UHFFFAOYSA-N 1 2 450.614 5.261 50 0 JKAALO Cn1c2ccccc2[nH+]c1CCc1ccc(NC(=O)c2cc(-c3ccccc3)nc3ccccc32)cc1 ZINC000032960869 556577208 /nfs/dbraw/zinc/57/72/08/556577208.db2.gz NITRNSKBIRFYNZ-UHFFFAOYSA-N 1 2 482.587 6.826 50 0 JKAALO O=C(Nc1ccc(CCc2[nH]c3ccccc3[nH+]2)cc1)c1cc(-c2ccncc2)nc2ccccc21 ZINC000032960734 556577221 /nfs/dbraw/zinc/57/72/21/556577221.db2.gz OFIHBTYVDXSQSQ-UHFFFAOYSA-N 1 2 469.548 6.211 50 0 JKAALO CCCn1c2ccccc2[nH+]c1CCc1ccc(NC(=O)c2ccc(Br)cc2)cc1 ZINC000032961014 556577480 /nfs/dbraw/zinc/57/74/80/556577480.db2.gz SGACAKVLWUYFNQ-UHFFFAOYSA-N 1 2 462.391 6.246 50 0 JKAALO CCCC[N@H+](CCCNC(=O)c1cc(Nc2ccccc2OC)nc2ccccc21)c1ccccc1 ZINC000008595466 562943880 /nfs/dbraw/zinc/94/38/80/562943880.db2.gz XVJDZVOAQMMHFA-UHFFFAOYSA-N 1 2 482.628 6.414 50 0 JKAALO CCCC[N@@H+](CCCNC(=O)c1cc(Nc2ccccc2OC)nc2ccccc21)c1ccccc1 ZINC000008595466 562943881 /nfs/dbraw/zinc/94/38/81/562943881.db2.gz XVJDZVOAQMMHFA-UHFFFAOYSA-N 1 2 482.628 6.414 50 0 JKAALO O=C(NC/C=C/C[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1 ZINC000052619107 563204842 /nfs/dbraw/zinc/20/48/42/563204842.db2.gz ZMYOIZHRXABMFZ-ONEGZZNKSA-N 1 2 481.427 5.164 50 0 in-vivo JKAALO Cc1cc(Nc2nc3ccccc3nc2N2CC[NH+](/C=C/c3ccccc3)CC2)n(-c2ccccc2)n1 ZINC000053392539 569589133 /nfs/dbraw/zinc/58/91/33/569589133.db2.gz SOOIKXQPFDMLGJ-WUKNDPDISA-N 1 2 487.611 5.660 50 0 JKAALO Clc1ccc(C[NH+]2CCN(c3ncnc4scc(-c5cccs5)c43)CC2)cc1Cl ZINC000054074894 569589261 /nfs/dbraw/zinc/58/92/61/569589261.db2.gz BUDZOAVRIYKWLC-UHFFFAOYSA-N 1 2 461.443 6.049 50 0 JKAALO Cc1nn2c(nc(C)cc2N2CC[NH+](Cc3ccc(Cl)c(Cl)c3)CC2)c1-c1ccccc1 ZINC000054274580 569589605 /nfs/dbraw/zinc/58/96/05/569589605.db2.gz IYVITBMZPCUPKT-UHFFFAOYSA-N 1 2 466.416 5.642 50 0 JKAALO COc1ccc(Cl)cc1C[NH+]1CCN(c2ncnc3scc(-c4ccc(F)cc4)c32)CC1 ZINC000054290420 569589728 /nfs/dbraw/zinc/58/97/28/569589728.db2.gz YPGLBIWGQIQXPO-UHFFFAOYSA-N 1 2 468.985 5.482 50 0 JKAALO CCC(=O)N1c2ccccc2[C@@H](N(C(=O)C[NH+]2CCN(c3ccccc3)CC2)c2ccccc2)C[C@H]1C ZINC000054313844 569589874 /nfs/dbraw/zinc/58/98/74/569589874.db2.gz NTOKLNOFSANHCR-GIGWZHCTSA-N 1 2 496.655 5.118 50 0 JKAALO CCC(=O)N1c2ccccc2[C@H](N(C(=O)C[NH+]2CCN(c3ccccc3)CC2)c2ccccc2)C[C@H]1C ZINC000054313842 569589919 /nfs/dbraw/zinc/58/99/19/569589919.db2.gz NTOKLNOFSANHCR-FUFSCUOVSA-N 1 2 496.655 5.118 50 0 JKAALO COc1ccc(OC)c(C[N@@H+]2CCOc3c(cc(-c4ccc(C(F)(F)F)cn4)cc3OC)C2)c1 ZINC000055042162 569590549 /nfs/dbraw/zinc/59/05/49/569590549.db2.gz AYFLJMVZRBRECK-UHFFFAOYSA-N 1 2 474.479 5.188 50 0 JKAALO COc1ccc(OC)c(C[N@H+]2CCOc3c(cc(-c4ccc(C(F)(F)F)cn4)cc3OC)C2)c1 ZINC000055042162 569590551 /nfs/dbraw/zinc/59/05/51/569590551.db2.gz AYFLJMVZRBRECK-UHFFFAOYSA-N 1 2 474.479 5.188 50 0 JKAALO S=C(Nc1ccc(Br)cc1Cl)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000055053921 569590735 /nfs/dbraw/zinc/59/07/35/569590735.db2.gz MFSLSDXTIIBLGX-QPJJXVBHSA-N 1 2 450.833 5.130 50 0 JKAALO C[N@H+](Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1)Cc1ccc2ccccc2c1 ZINC000055053212 569590781 /nfs/dbraw/zinc/59/07/81/569590781.db2.gz OBPFRUCZJZKHDR-UHFFFAOYSA-N 1 2 486.044 6.393 50 0 JKAALO C[N@@H+](Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1)Cc1ccc2ccccc2c1 ZINC000055053212 569590782 /nfs/dbraw/zinc/59/07/82/569590782.db2.gz OBPFRUCZJZKHDR-UHFFFAOYSA-N 1 2 486.044 6.393 50 0 JKAALO Cc1ccccc1CSc1nnc(C[N@@H+](C)Cc2cccc3cccnc32)n1C[C@@H]1CCCO1 ZINC000055133195 569590913 /nfs/dbraw/zinc/59/09/13/569590913.db2.gz DWXCARUUYLEYIP-DEOSSOPVSA-N 1 2 473.646 5.238 50 0 JKAALO Cc1ccccc1CSc1nnc(C[N@H+](C)Cc2cccc3cccnc32)n1C[C@@H]1CCCO1 ZINC000055133195 569590915 /nfs/dbraw/zinc/59/09/15/569590915.db2.gz DWXCARUUYLEYIP-DEOSSOPVSA-N 1 2 473.646 5.238 50 0 JKAALO COC(=O)c1sc2nc(C[N@H+](C)[C@H](C)c3ccon3)ccc2c1NC(=O)c1cccc(C)c1C ZINC000055154775 569591081 /nfs/dbraw/zinc/59/10/81/569591081.db2.gz FKYPQNGYOSSSLG-MRXNPFEDSA-N 1 2 478.574 5.133 50 0 JKAALO COC(=O)c1sc2nc(C[N@@H+](C)[C@H](C)c3ccon3)ccc2c1NC(=O)c1cccc(C)c1C ZINC000055154775 569591082 /nfs/dbraw/zinc/59/10/82/569591082.db2.gz FKYPQNGYOSSSLG-MRXNPFEDSA-N 1 2 478.574 5.133 50 0 JKAALO Cc1cc(C[NH+]2CCN(c3nc(CSc4ccccc4)nc4sc5c(c43)CCC5)CC2)on1 ZINC000057286228 569595444 /nfs/dbraw/zinc/59/54/44/569595444.db2.gz XQVZUWDERJVLGE-UHFFFAOYSA-N 1 2 477.659 5.091 50 0 JKAALO O=C(Nc1ccccc1)c1ccc(CSc2nnc(C[NH+]3CCCCC3)n2Cc2ccccc2)cc1 ZINC000008719658 569597590 /nfs/dbraw/zinc/59/75/90/569597590.db2.gz YCEFFPREUCIYHU-UHFFFAOYSA-N 1 2 497.668 5.857 50 0 JKAALO c1cc(-c2nc(C[NH+]3CCN(c4ncnc5scc(-c6ccccc6)c54)CC3)cs2)cs1 ZINC000057322808 569598598 /nfs/dbraw/zinc/59/85/98/569598598.db2.gz GLKOVWBSGOVCKG-UHFFFAOYSA-N 1 2 475.668 5.866 50 0 JKAALO COc1cc(-c2nnc(SCc3cn4cccc(C)c4[nH+]3)n2C2CCCCC2)cc(OC)c1OC ZINC000008725337 569600088 /nfs/dbraw/zinc/60/00/88/569600088.db2.gz FZIXKTCGMRTNBA-UHFFFAOYSA-N 1 2 493.633 5.725 50 0 JKAALO Cc1ccc(C)c(NC(=O)[C@H](Sc2nnc(C[NH+]3CCCC3)n2-c2ccccc2)c2ccccc2)c1 ZINC000008725904 569600655 /nfs/dbraw/zinc/60/06/55/569600655.db2.gz QRRIIFQNZCNLGG-HHHXNRCGSA-N 1 2 497.668 5.952 50 0 JKAALO O=C(CSc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)Nc1ccccc1-c1ccccc1 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/nfs/dbraw/zinc/61/24/00/569612400.db2.gz RTUHQNIUOVIGPS-MRXNPFEDSA-N 1 2 484.988 5.298 50 0 JKAALO O=C(CSc1nc2ccccc2c(=O)n1Nc1cc[nH+]c2cc(Cl)ccc12)c1ccccc1 ZINC000063708603 569615871 /nfs/dbraw/zinc/61/58/71/569615871.db2.gz ODEUMKMNOVFDNT-UHFFFAOYSA-N 1 2 472.957 5.448 50 0 JKAALO CCOc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(NC4CCCCC4)[nH+]c(C)n3)cc2)cc1 ZINC000033326894 569624037 /nfs/dbraw/zinc/62/40/37/569624037.db2.gz BAGLMYBVHCPVKE-UHFFFAOYSA-N 1 2 481.622 5.473 50 0 JKAALO CCN(CC)c1cc(Nc2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(C)[nH+]1 ZINC000033326878 569624115 /nfs/dbraw/zinc/62/41/15/569624115.db2.gz BWESHKCQMNQZHT-UHFFFAOYSA-N 1 2 479.528 5.194 50 0 JKAALO CC(C)(C)Nc1c(-c2ccccc2)nc2sc(N3CC[NH+](Cc4ccccc4F)CC3)nn21 ZINC000064746787 569625773 /nfs/dbraw/zinc/62/57/73/569625773.db2.gz VDUDEBHVFRYJFZ-UHFFFAOYSA-N 1 2 464.614 5.130 50 0 JKAALO Cc1cccc(-c2nc3sc(N4CC[NH+](Cc5ccccc5F)CC4)nn3c2NC(C)(C)C)c1 ZINC000064746805 569625918 /nfs/dbraw/zinc/62/59/18/569625918.db2.gz HSOLGVGDAGKBTG-UHFFFAOYSA-N 1 2 478.641 5.438 50 0 JKAALO Cc1ccc(Nc2nc(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)cc(C)[nH+]2)cc1 ZINC000064799986 569631231 /nfs/dbraw/zinc/63/12/31/569631231.db2.gz CVBQBLCYZMUUEV-UHFFFAOYSA-N 1 2 463.585 5.466 50 0 JKAALO Cc1cc(Nc2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)nc(N2CCCC2)[nH+]1 ZINC000064802086 569631845 /nfs/dbraw/zinc/63/18/45/569631845.db2.gz DOKVAUWUJSMYQJ-UHFFFAOYSA-N 1 2 478.405 5.236 50 0 JKAALO CCNc1nc(Nc2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)cc(C)[nH+]1 ZINC000064802056 569631892 /nfs/dbraw/zinc/63/18/92/569631892.db2.gz NUKFMLAQOSAJKQ-UHFFFAOYSA-N 1 2 452.367 5.068 50 0 JKAALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3cc(F)ccc3F)cc1)=[NH+]CC2 ZINC000033875804 569636877 /nfs/dbraw/zinc/63/68/77/569636877.db2.gz HILCKZCQHCXREC-UHFFFAOYSA-N 1 2 451.473 5.214 50 0 JKAALO O=C1CC[N@H+](Cc2ccccc2)C[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000034580539 569640238 /nfs/dbraw/zinc/64/02/38/569640238.db2.gz XKHKBVKPGDXSPY-MHZLTWQESA-N 1 2 461.605 6.086 50 0 JKAALO O=C1CC[N@@H+](Cc2ccccc2)C[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000034580539 569640240 /nfs/dbraw/zinc/64/02/40/569640240.db2.gz XKHKBVKPGDXSPY-MHZLTWQESA-N 1 2 461.605 6.086 50 0 JKAALO COC(=O)CC1=CC(SCC(=O)Nc2cccc(C)c2Cl)=[NH+]c2cc(C)c(C)cc2N1 ZINC000064869962 569640321 /nfs/dbraw/zinc/64/03/21/569640321.db2.gz VNFMJYRXHRFGLB-UHFFFAOYSA-N 1 2 457.983 5.540 50 0 JKAALO CCOC(=O)CC1=CC(SCC(=O)Nc2ccc(OCC)cc2)=[NH+]c2cc(C)c(C)cc2N1 ZINC000064869986 569640323 /nfs/dbraw/zinc/64/03/23/569640323.db2.gz SCFZSZZYKOHDEF-UHFFFAOYSA-N 1 2 467.591 5.367 50 0 JKAALO O=C(NCc1cccc(C(F)(F)F)c1)c1csc(C[NH+]2CCC(Cc3ccccc3)CC2)n1 ZINC000034668989 569640677 /nfs/dbraw/zinc/64/06/77/569640677.db2.gz DRLVTJCIMKJASU-UHFFFAOYSA-N 1 2 473.564 5.547 50 0 JKAALO O=C(Nc1ccc(N2CC[NH+](Cc3ccc(Cl)cc3)CC2)nc1)c1ccc(C(F)(F)F)cc1 ZINC000034681465 569643275 /nfs/dbraw/zinc/64/32/75/569643275.db2.gz XDKSSFKACPJRHG-UHFFFAOYSA-N 1 2 474.914 5.328 50 0 JKAALO CCCCNC(=O)c1csc(C[N@H+](CCc2ccc(OC)c(OC)c2)Cc2ccc(C)cc2)n1 ZINC000034695388 569647459 /nfs/dbraw/zinc/64/74/59/569647459.db2.gz FKUGTCIGKLAFOB-UHFFFAOYSA-N 1 2 481.662 5.244 50 0 JKAALO CCCCNC(=O)c1csc(C[N@@H+](CCc2ccc(OC)c(OC)c2)Cc2ccc(C)cc2)n1 ZINC000034695388 569647460 /nfs/dbraw/zinc/64/74/60/569647460.db2.gz FKUGTCIGKLAFOB-UHFFFAOYSA-N 1 2 481.662 5.244 50 0 JKAALO Fc1ccc(F)c(C[NH+]2CCN(c3nc4cc(Cl)ccc4c4nnc(-c5cccs5)n43)CC2)c1 ZINC000034707894 569650098 /nfs/dbraw/zinc/65/00/98/569650098.db2.gz PGBAFIUMTGBAJR-UHFFFAOYSA-N 1 2 496.974 5.260 50 0 JKAALO COc1cccc(Oc2nc(N3CCCCC3)nc3c2C[N@H+](Cc2sccc2C)CC3)c1 ZINC000034755567 569655831 /nfs/dbraw/zinc/65/58/31/569655831.db2.gz SUEFRTZNPKTLIN-UHFFFAOYSA-N 1 2 450.608 5.196 50 0 JKAALO COc1cccc(Oc2nc(N3CCCCC3)nc3c2C[N@@H+](Cc2sccc2C)CC3)c1 ZINC000034755567 569655834 /nfs/dbraw/zinc/65/58/34/569655834.db2.gz SUEFRTZNPKTLIN-UHFFFAOYSA-N 1 2 450.608 5.196 50 0 JKAALO Cc1cc(Oc2nc(N3CCC(C)CC3)nc3c2C[N@H+](Cc2cccs2)CC3)ccc1F ZINC000034755545 569655863 /nfs/dbraw/zinc/65/58/63/569655863.db2.gz VCVHKXBHGDQWAW-UHFFFAOYSA-N 1 2 452.599 5.573 50 0 JKAALO Cc1cc(Oc2nc(N3CCC(C)CC3)nc3c2C[N@@H+](Cc2cccs2)CC3)ccc1F ZINC000034755545 569655864 /nfs/dbraw/zinc/65/58/64/569655864.db2.gz VCVHKXBHGDQWAW-UHFFFAOYSA-N 1 2 452.599 5.573 50 0 JKAALO COc1ccc(Oc2nc(N3CCC(C)CC3)nc3c2C[N@H+](Cc2sccc2C)CC3)cc1 ZINC000034755647 569656010 /nfs/dbraw/zinc/65/60/10/569656010.db2.gz IZGWMFLEJWPSHO-UHFFFAOYSA-N 1 2 464.635 5.442 50 0 JKAALO COc1ccc(Oc2nc(N3CCC(C)CC3)nc3c2C[N@@H+](Cc2sccc2C)CC3)cc1 ZINC000034755647 569656011 /nfs/dbraw/zinc/65/60/11/569656011.db2.gz IZGWMFLEJWPSHO-UHFFFAOYSA-N 1 2 464.635 5.442 50 0 JKAALO COc1ccc(Oc2nc(N3CCC(C)CC3)nc3c2C[N@H+](Cc2ccc(F)cc2)CC3)cc1 ZINC000034755645 569656062 /nfs/dbraw/zinc/65/60/62/569656062.db2.gz LMROENOPRDHIOA-UHFFFAOYSA-N 1 2 462.569 5.211 50 0 JKAALO COc1ccc(Oc2nc(N3CCC(C)CC3)nc3c2C[N@@H+](Cc2ccc(F)cc2)CC3)cc1 ZINC000034755645 569656063 /nfs/dbraw/zinc/65/60/63/569656063.db2.gz LMROENOPRDHIOA-UHFFFAOYSA-N 1 2 462.569 5.211 50 0 JKAALO Fc1cccc(Oc2nc(N3CCCCC3)nc3c2C[N@H+](Cc2ccc(C(F)(F)F)cc2)CC3)c1 ZINC000034755726 569656081 /nfs/dbraw/zinc/65/60/81/569656081.db2.gz JIEDOSTUFHUMDA-UHFFFAOYSA-N 1 2 486.513 5.975 50 0 JKAALO Fc1cccc(Oc2nc(N3CCCCC3)nc3c2C[N@@H+](Cc2ccc(C(F)(F)F)cc2)CC3)c1 ZINC000034755726 569656082 /nfs/dbraw/zinc/65/60/82/569656082.db2.gz JIEDOSTUFHUMDA-UHFFFAOYSA-N 1 2 486.513 5.975 50 0 JKAALO COc1cc(C[N@@H+]2CCc3nc(N4CCC(C)CC4)nc(Oc4ccc(C)cc4)c3C2)ccc1O ZINC000034755987 569656327 /nfs/dbraw/zinc/65/63/27/569656327.db2.gz QCMFZHRFSMZMCP-UHFFFAOYSA-N 1 2 474.605 5.086 50 0 JKAALO COc1cc(C[N@H+]2CCc3nc(N4CCC(C)CC4)nc(Oc4ccc(C)cc4)c3C2)ccc1O ZINC000034755987 569656328 /nfs/dbraw/zinc/65/63/28/569656328.db2.gz QCMFZHRFSMZMCP-UHFFFAOYSA-N 1 2 474.605 5.086 50 0 JKAALO O=C(c1cc(-c2ccccc2)nc2cc(-c3ccccc3)nn21)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000034831646 569664326 /nfs/dbraw/zinc/66/43/26/569664326.db2.gz JPILFTKBOPONDC-JLHYYAGUSA-N 1 2 499.618 5.535 50 0 JKAALO COc1ccc2c(c1)c(C(=O)C[NH+]1CCN(c3cccc(Cl)c3)CC1)c(C)n2Cc1ccccc1 ZINC000034847931 569667014 /nfs/dbraw/zinc/66/70/14/569667014.db2.gz AVRRHTJUKJNLNY-UHFFFAOYSA-N 1 2 488.031 5.665 50 0 JKAALO COc1ccc2c(c1)c(C(=O)C[NH+]1CCN(c3ccc(F)cc3)CC1)c(C)n2Cc1ccccc1 ZINC000034847966 569667098 /nfs/dbraw/zinc/66/70/98/569667098.db2.gz OUHDPGOLWCGPKG-UHFFFAOYSA-N 1 2 471.576 5.151 50 0 JKAALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccc(F)cc3F)cc1)=[NH+]CC2 ZINC000034903138 569670056 /nfs/dbraw/zinc/67/00/56/569670056.db2.gz TVVSEXMEZRAOEI-UHFFFAOYSA-N 1 2 451.473 5.214 50 0 JKAALO CCc1ccc(-c2nc3sc(N4CC[NH+](Cc5ccccn5)CC4)nn3c2NC2CCCC2)cc1 ZINC000065305587 569672050 /nfs/dbraw/zinc/67/20/50/569672050.db2.gz LANVPWBQESXIHN-UHFFFAOYSA-N 1 2 487.677 5.092 50 0 JKAALO Cc1ccc(S(=O)(=O)c2nc(N3c4ccc(C)cc4[C@H]4C[N@H+](C)CC[C@@H]43)sc2Cl)cc1 ZINC000035031305 569673882 /nfs/dbraw/zinc/67/38/82/569673882.db2.gz ORCHBKUCQKIDSA-QUCCMNQESA-N 1 2 474.051 5.186 50 0 JKAALO Cc1ccc(S(=O)(=O)c2nc(N3c4ccc(C)cc4[C@H]4C[N@@H+](C)CC[C@@H]43)sc2Cl)cc1 ZINC000035031305 569673884 /nfs/dbraw/zinc/67/38/84/569673884.db2.gz ORCHBKUCQKIDSA-QUCCMNQESA-N 1 2 474.051 5.186 50 0 JKAALO CCc1cccc2c([C@H](CC(=O)NCC[NH+]3CCOCC3)c3cccc(Oc4ccccc4)c3)c[nH]c21 ZINC000035225790 569678490 /nfs/dbraw/zinc/67/84/90/569678490.db2.gz FELGGNOBVGDRNE-MUUNZHRXSA-N 1 2 497.639 5.493 50 0 JKAALO COc1ccc(C)cc1NC(=O)Nc1ccc(CC2=[NH+]CCc3cc(OC)c(OC)cc32)cc1 ZINC000035240596 569678676 /nfs/dbraw/zinc/67/86/76/569678676.db2.gz QZGRVOHYRSMRDX-UHFFFAOYSA-N 1 2 459.546 5.253 50 0 JKAALO CCc1[nH+]c(C)nc(N2CCN(C(=O)[C@@H](CC)c3ccccc3)CC2)c1Cc1ccc(Cl)cc1 ZINC000035242138 569678729 /nfs/dbraw/zinc/67/87/29/569678729.db2.gz QOAFUNHOZXZKEF-DEOSSOPVSA-N 1 2 477.052 5.434 50 0 JKAALO CCCCCc1ccc(C(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3cccc(F)c3)CC2)cc1 ZINC000035400901 569690839 /nfs/dbraw/zinc/69/08/39/569690839.db2.gz BWIOIOVBFCILIF-UHFFFAOYSA-N 1 2 474.624 5.518 50 0 JKAALO Cc1cnn([C@H](C)[C@H](C)[NH+](Cc2nc(-c3ccco3)oc2C)Cc2nc(-c3ccco3)oc2C)c1 ZINC000069659400 569693604 /nfs/dbraw/zinc/69/36/04/569693604.db2.gz DHRBIJQSLQMFJV-ZWKOTPCHSA-N 1 2 475.549 5.956 50 0 JKAALO Cc1csc(NC(=O)C2CC[NH+]([C@@H](C)C(=O)Nc3ccccc3Sc3ccccc3)CC2)n1 ZINC000070003722 569694477 /nfs/dbraw/zinc/69/44/77/569694477.db2.gz ROOYLGPCRMCRMH-SFHVURJKSA-N 1 2 480.659 5.280 50 0 JKAALO CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccc2[nH]c(Cc3ccccc3F)[nH+]c2c1 ZINC000071965318 569699394 /nfs/dbraw/zinc/69/93/94/569699394.db2.gz SAPWSABEPRRJJI-RUZDIDTESA-N 1 2 454.505 5.196 50 0 JKAALO O=C(c1c[nH+]c2ccc(Cl)cc2c1N1CCN(c2ccccc2Cl)CC1)N1CCCCC1 ZINC000072328398 569702511 /nfs/dbraw/zinc/70/25/11/569702511.db2.gz BDGGNYPWSHDOAX-UHFFFAOYSA-N 1 2 469.416 5.494 50 0 JKAALO COc1ccc(-c2[nH+]c3ccc(Cl)cn3c2Nc2ccc(Br)cc2)cc1OC ZINC000035615901 569705561 /nfs/dbraw/zinc/70/55/61/569705561.db2.gz ZWSIYFBNWYIUNF-UHFFFAOYSA-N 1 2 458.743 6.178 50 0 JKAALO CCOc1ccc(NC(=O)Nc2ccc(CC3=[NH+]CCc4cc(OC)c(OC)cc43)cc2)cc1 ZINC000035623013 569705614 /nfs/dbraw/zinc/70/56/14/569705614.db2.gz RRQYQGCZHGTHOJ-UHFFFAOYSA-N 1 2 459.546 5.334 50 0 JKAALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccc(F)c(Cl)c3)cc1)=[NH+]CC2 ZINC000035623018 569705621 /nfs/dbraw/zinc/70/56/21/569705621.db2.gz JEAJCKYPJYJTNJ-UHFFFAOYSA-N 1 2 467.928 5.728 50 0 JKAALO CN(Cc1ccccc1)[C@@H](C[N@H+](C)Cc1ccccc1)CS(=O)(=O)c1ccc2ccccc2c1 ZINC000035670661 569706120 /nfs/dbraw/zinc/70/61/20/569706120.db2.gz WVYAGKBBBYIYFA-NDEPHWFRSA-N 1 2 472.654 5.246 50 0 JKAALO CN(Cc1ccccc1)[C@@H](C[N@@H+](C)Cc1ccccc1)CS(=O)(=O)c1ccc2ccccc2c1 ZINC000035670661 569706121 /nfs/dbraw/zinc/70/61/21/569706121.db2.gz WVYAGKBBBYIYFA-NDEPHWFRSA-N 1 2 472.654 5.246 50 0 JKAALO Cc1oc(-c2ccc(C(=O)NCCC3=CCCCC3)cc2)nc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000085385008 569709852 /nfs/dbraw/zinc/70/98/52/569709852.db2.gz MWVIOUIEXVJKST-UHFFFAOYSA-N 1 2 484.644 5.593 50 0 JKAALO CCc1[nH+]c(C)nc(N2CCN(C(=O)CCC3CCCC3)CC2)c1Cc1ccc(Cl)cc1 ZINC000035769164 569710299 /nfs/dbraw/zinc/71/02/99/569710299.db2.gz IAAPVWNUTCXFCA-UHFFFAOYSA-N 1 2 455.046 5.211 50 0 JKAALO CCCCc1ccc(C(=O)N2CCCN(c3nc(C)[nH+]c(CC)c3Cc3ccccc3)CC2)cc1 ZINC000035769286 569710452 /nfs/dbraw/zinc/71/04/52/569710452.db2.gz JTDUQAWYDAGQPV-UHFFFAOYSA-N 1 2 470.661 5.633 50 0 JKAALO Cc1ccc(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000035769339 569710490 /nfs/dbraw/zinc/71/04/90/569710490.db2.gz LMRXLFXYZHQVIQ-UHFFFAOYSA-N 1 2 483.538 5.366 50 0 JKAALO CCc1[nH+]c(C)nc(N2CCCN(C(=O)C[C@H](C)CC(C)(C)C)CC2)c1Cc1ccccc1 ZINC000035769292 569710520 /nfs/dbraw/zinc/71/05/20/569710520.db2.gz BVIAXYURPHBHJN-NRFANRHFSA-N 1 2 450.671 5.439 50 0 JKAALO CCc1[nH+]c(C)nc(N2CCCN(C(=O)C[C@@H](C)CC(C)(C)C)CC2)c1Cc1ccccc1 ZINC000035769291 569710527 /nfs/dbraw/zinc/71/05/27/569710527.db2.gz BVIAXYURPHBHJN-OAQYLSRUSA-N 1 2 450.671 5.439 50 0 JKAALO Cc1nc(N2CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)c(Cc2ccc(Cl)cc2)c(C)[nH+]1 ZINC000035769305 569710565 /nfs/dbraw/zinc/71/05/65/569710565.db2.gz RKWNCVITWCBABV-UHFFFAOYSA-N 1 2 478.040 5.815 50 0 JKAALO O=C(NC1CC1)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1 ZINC000035815671 569712455 /nfs/dbraw/zinc/71/24/55/569712455.db2.gz APXXQENTCQYFSL-UHFFFAOYSA-N 1 2 499.655 6.399 50 0 JKAALO O=C(NC1CC1)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(F)cc2)n1 ZINC000035815671 569712457 /nfs/dbraw/zinc/71/24/57/569712457.db2.gz APXXQENTCQYFSL-UHFFFAOYSA-N 1 2 499.655 6.399 50 0 JKAALO COc1cccc([C@@H](CC(=O)NC(c2ccccc2)c2ccccc2)c2c[nH+]c3c(C)cccn23)c1 ZINC000035819813 569712582 /nfs/dbraw/zinc/71/25/82/569712582.db2.gz NVIUGTOOBVYHJC-HHHXNRCGSA-N 1 2 475.592 6.079 50 0 JKAALO Cc1cccn2c([C@H](CC(=O)NC(c3ccccc3)c3ccccc3)c3ccc4c(c3)OCO4)c[nH+]c12 ZINC000035820035 569712647 /nfs/dbraw/zinc/71/26/47/569712647.db2.gz WFMIWEGEKBBFNP-RUZDIDTESA-N 1 2 489.575 5.799 50 0 JKAALO CC[C@H](C)[N@H+](CC(=O)OCc1ccccc1)CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1 ZINC000035844798 569715370 /nfs/dbraw/zinc/71/53/70/569715370.db2.gz QYBFIUOUAAIXEM-QHCPKHFHSA-N 1 2 476.617 5.003 50 0 JKAALO CC[C@H](C)[N@@H+](CC(=O)OCc1ccccc1)CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1 ZINC000035844798 569715371 /nfs/dbraw/zinc/71/53/71/569715371.db2.gz QYBFIUOUAAIXEM-QHCPKHFHSA-N 1 2 476.617 5.003 50 0 JKAALO CCC[N@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1ccc(Cl)cc1Cl ZINC000035844815 569715379 /nfs/dbraw/zinc/71/53/79/569715379.db2.gz PIVXWLMSPZVZFE-UHFFFAOYSA-N 1 2 473.444 6.378 50 0 JKAALO CCC[N@@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1ccc(Cl)cc1Cl ZINC000035844815 569715380 /nfs/dbraw/zinc/71/53/80/569715380.db2.gz PIVXWLMSPZVZFE-UHFFFAOYSA-N 1 2 473.444 6.378 50 0 JKAALO CCCC[N@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1cc(F)ccc1F ZINC000035844756 569715397 /nfs/dbraw/zinc/71/53/97/569715397.db2.gz YCDJSXVQWJQFIK-UHFFFAOYSA-N 1 2 454.561 5.740 50 0 JKAALO CCCC[N@@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1cc(F)ccc1F ZINC000035844756 569715398 /nfs/dbraw/zinc/71/53/98/569715398.db2.gz YCDJSXVQWJQFIK-UHFFFAOYSA-N 1 2 454.561 5.740 50 0 JKAALO CC[C@H](C)[N@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1c(F)cccc1F ZINC000035844794 569715468 /nfs/dbraw/zinc/71/54/68/569715468.db2.gz INDHMLFXUFLXGH-FQEVSTJZSA-N 1 2 454.561 5.738 50 0 JKAALO CC[C@H](C)[N@@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1c(F)cccc1F ZINC000035844794 569715470 /nfs/dbraw/zinc/71/54/70/569715470.db2.gz INDHMLFXUFLXGH-FQEVSTJZSA-N 1 2 454.561 5.738 50 0 JKAALO CCCCC[N@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1c(F)cccc1Cl ZINC000035845000 569715788 /nfs/dbraw/zinc/71/57/88/569715788.db2.gz QFYLWEZGNFMGFU-UHFFFAOYSA-N 1 2 485.043 6.644 50 0 JKAALO CCCCC[N@@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1c(F)cccc1Cl ZINC000035845000 569715789 /nfs/dbraw/zinc/71/57/89/569715789.db2.gz QFYLWEZGNFMGFU-UHFFFAOYSA-N 1 2 485.043 6.644 50 0 JKAALO COc1ccc(OC)c(-c2csc(NC(=O)C[N@H+]3CC=C(c4c[nH]c5ccccc54)CC3)n2)c1 ZINC000089435000 569718330 /nfs/dbraw/zinc/71/83/30/569718330.db2.gz UIBHRAHJGJOISK-UHFFFAOYSA-N 1 2 474.586 5.036 50 0 JKAALO COc1ccc(OC)c(-c2csc(NC(=O)C[N@@H+]3CC=C(c4c[nH]c5ccccc54)CC3)n2)c1 ZINC000089435000 569718333 /nfs/dbraw/zinc/71/83/33/569718333.db2.gz UIBHRAHJGJOISK-UHFFFAOYSA-N 1 2 474.586 5.036 50 0 JKAALO C[C@@H](C(=O)Nc1ccc(Cl)cc1Cl)[N@@H+]1CCC[C@H](c2nnc3ccc(C(F)(F)F)cn32)C1 ZINC000089553052 569718803 /nfs/dbraw/zinc/71/88/03/569718803.db2.gz ZXMMZGLBCBZYHY-STQMWFEESA-N 1 2 486.325 5.262 50 0 JKAALO C[C@@H](C(=O)Nc1ccc(Cl)cc1Cl)[N@H+]1CCC[C@H](c2nnc3ccc(C(F)(F)F)cn32)C1 ZINC000089553052 569718805 /nfs/dbraw/zinc/71/88/05/569718805.db2.gz ZXMMZGLBCBZYHY-STQMWFEESA-N 1 2 486.325 5.262 50 0 JKAALO CCn1cc([C@H](CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c2ccc(C)cc2)c2ccccc21 ZINC000035872112 569719246 /nfs/dbraw/zinc/71/92/46/569719246.db2.gz IVLQYZYBAPAVMS-LFNCSFBISA-N 1 2 491.679 6.349 50 0 JKAALO CC1CC[NH+](Cn2c3cc(S(=O)(=O)Nc4cccc(Cl)c4)ccc3oc2=S)CC1 ZINC000089929981 569720476 /nfs/dbraw/zinc/72/04/76/569720476.db2.gz MZWNCPXEMOMEHS-UHFFFAOYSA-N 1 2 452.001 5.107 50 0 JKAALO Cc1nc(N2CCN(C(=O)C[C@H](C)CC(C)(C)C)CC2)c(Cc2cccc(C(F)(F)F)c2)c(C)[nH+]1 ZINC000035887716 569720991 /nfs/dbraw/zinc/72/09/91/569720991.db2.gz YQSGMZKUOBJHCO-SFHVURJKSA-N 1 2 490.614 5.814 50 0 JKAALO CCCCc1ccc(C(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3cccc(C)c3)CC2)cc1 ZINC000035887787 569720994 /nfs/dbraw/zinc/72/09/94/569720994.db2.gz QUPPJEOVFPNXKL-UHFFFAOYSA-N 1 2 456.634 5.298 50 0 JKAALO CCc1c(C)[nH+]c(-c2cccc(C)c2)nc1N1CCN(C(=O)c2ccc3ccccc3c2)CC1 ZINC000035889758 569721579 /nfs/dbraw/zinc/72/15/79/569721579.db2.gz DCHCFQOIAVYNEE-UHFFFAOYSA-N 1 2 450.586 5.438 50 0 JKAALO Cc1ccc(-c2nc(N3CCN(C(=O)c4ccc5ccccc5c4)CC3)c(C(C)C)c(C)[nH+]2)cc1 ZINC000035890139 569721729 /nfs/dbraw/zinc/72/17/29/569721729.db2.gz VNSJZLSDIIQXIO-UHFFFAOYSA-N 1 2 464.613 5.999 50 0 JKAALO CCc1c(C)[nH+]c(-c2cccc(C)c2)nc1N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 ZINC000035889790 569721732 /nfs/dbraw/zinc/72/17/32/569721732.db2.gz ZCMMOOVZXPMQPE-UHFFFAOYSA-N 1 2 468.523 5.304 50 0 JKAALO CCc1c(C)[nH+]c(-c2ccc(C)cc2)nc1N1CCN(C(=O)c2ccc3ccccc3c2)CC1 ZINC000035889997 569721752 /nfs/dbraw/zinc/72/17/52/569721752.db2.gz XDZZLIZANYDCGH-UHFFFAOYSA-N 1 2 450.586 5.438 50 0 JKAALO COc1ccccc1NC(=O)N1CCN(c2nc(-c3cccc(C)c3)[nH+]c(C)c2C(C)C)CC1 ZINC000035890733 569721849 /nfs/dbraw/zinc/72/18/49/569721849.db2.gz PPJMPTALIBEWNV-UHFFFAOYSA-N 1 2 459.594 5.247 50 0 JKAALO COc1cc(NC(=O)N2CCN(c3nc(-c4ccc(C)cc4)[nH+]c(C)c3C(C)C)CC2)cc(OC)c1 ZINC000035890841 569721928 /nfs/dbraw/zinc/72/19/28/569721928.db2.gz IUEZINHHNIRETJ-UHFFFAOYSA-N 1 2 489.620 5.255 50 0 JKAALO Cc1cccc(-c2nc(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)c(C(C)C)c(C)[nH+]2)c1 ZINC000035891167 569721940 /nfs/dbraw/zinc/72/19/40/569721940.db2.gz PUTPZBKQWJPVCD-UHFFFAOYSA-N 1 2 485.053 5.048 50 0 JKAALO Cc1ccc([C@H](CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2cn(C)c3ccccc23)cc1 ZINC000035891650 569722137 /nfs/dbraw/zinc/72/21/37/569722137.db2.gz IWAZJUNXGNNGRH-SANMLTNESA-N 1 2 495.623 5.082 50 0 JKAALO Cc1cn2c(C[NH+]3CCN(C(=O)c4cccc(Cl)c4)CC3)c(-c3ccc(C)cc3)nc2s1 ZINC000035893210 569722667 /nfs/dbraw/zinc/72/26/67/569722667.db2.gz NLZGCJRUOVZYON-UHFFFAOYSA-N 1 2 465.022 5.291 50 0 JKAALO CCN(Cc1nn(-c2ccc(F)cc2)c2c1C[N@H+](Cc1ccc(F)cc1)CC2)C(=O)NC(C)(C)C ZINC000035925747 569729204 /nfs/dbraw/zinc/72/92/04/569729204.db2.gz NECRBJRMTSASNZ-UHFFFAOYSA-N 1 2 481.591 5.039 50 0 JKAALO CCN(Cc1nn(-c2ccc(F)cc2)c2c1C[N@@H+](Cc1ccc(F)cc1)CC2)C(=O)NC(C)(C)C ZINC000035925747 569729206 /nfs/dbraw/zinc/72/92/06/569729206.db2.gz NECRBJRMTSASNZ-UHFFFAOYSA-N 1 2 481.591 5.039 50 0 JKAALO COc1ccc(NC(=O)Nc2ccc(CC3=[NH+]CCc4cc(OC)c(OC)cc43)cc2)cc1Cl ZINC000095929421 569730540 /nfs/dbraw/zinc/73/05/40/569730540.db2.gz WTVLQPBYMRVXTH-UHFFFAOYSA-N 1 2 479.964 5.598 50 0 JKAALO Cc1ccc(-n2nc(CN(C)C(=O)NC3CCCCC3)c3c2CC[N@@H+](Cc2ccc(F)cc2)C3)cc1 ZINC000035927978 569730666 /nfs/dbraw/zinc/73/06/66/569730666.db2.gz RCDCCHCOKNSTAD-UHFFFAOYSA-N 1 2 489.639 5.352 50 0 JKAALO Cc1ccc(-n2nc(CN(C)C(=O)NC3CCCCC3)c3c2CC[N@H+](Cc2ccc(F)cc2)C3)cc1 ZINC000035927978 569730667 /nfs/dbraw/zinc/73/06/67/569730667.db2.gz RCDCCHCOKNSTAD-UHFFFAOYSA-N 1 2 489.639 5.352 50 0 JKAALO Cc1c(CN2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)noc1-c1ccc(F)cc1 ZINC000095989748 569731693 /nfs/dbraw/zinc/73/16/93/569731693.db2.gz WQXAISWOOCBYEM-UHFFFAOYSA-N 1 2 477.530 5.975 50 0 JKAALO Cc1c(C[NH+]2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)noc1-c1ccc(F)cc1 ZINC000095989748 569731694 /nfs/dbraw/zinc/73/16/94/569731694.db2.gz WQXAISWOOCBYEM-UHFFFAOYSA-N 1 2 477.530 5.975 50 0 JKAALO COc1cc2c(cc1OC)[C@H](CNC(=S)Nc1cccc(C)c1)[N@H+](Cc1cccc(F)c1)CC2 ZINC000096211194 569738216 /nfs/dbraw/zinc/73/82/16/569738216.db2.gz IUBZKPVDBSZFAE-DEOSSOPVSA-N 1 2 479.621 5.237 50 0 JKAALO COc1cc2c(cc1OC)[C@H](CNC(=S)Nc1cccc(C)c1)[N@@H+](Cc1cccc(F)c1)CC2 ZINC000096211194 569738217 /nfs/dbraw/zinc/73/82/17/569738217.db2.gz IUBZKPVDBSZFAE-DEOSSOPVSA-N 1 2 479.621 5.237 50 0 JKAALO COc1cc2[nH+]c(C3CCCCC3)nc(N3CCC(C(C)=O)(c4ccccc4)CC3)c2cc1OC ZINC000096562332 569741077 /nfs/dbraw/zinc/74/10/77/569741077.db2.gz XXXZNKQXZGQLAM-UHFFFAOYSA-N 1 2 473.617 5.822 50 0 JKAALO Cc1ccc(C(=O)N(Cc2[nH+]ccn2Cc2cccc(C(F)(F)F)c2)C2CCCCC2)cc1 ZINC000035979973 569741582 /nfs/dbraw/zinc/74/15/82/569741582.db2.gz PZYHIRKFHGCQDG-UHFFFAOYSA-N 1 2 455.524 6.234 50 0 JKAALO O=C(c1ccc(Cl)cc1)N(Cc1[nH+]ccn1Cc1ccc(Cl)cc1Cl)C[C@H]1CCCO1 ZINC000035979701 569741586 /nfs/dbraw/zinc/74/15/86/569741586.db2.gz ONFMGWXJWIRALZ-HXUWFJFHSA-N 1 2 478.807 5.713 50 0 JKAALO Cc1ccc(C(=O)N(Cc2[nH+]ccn2Cc2ccc(Cl)cc2Cl)c2ccccc2)cc1 ZINC000035979598 569741591 /nfs/dbraw/zinc/74/15/91/569741591.db2.gz GHLDOCAVIYDFJZ-UHFFFAOYSA-N 1 2 450.369 6.394 50 0 JKAALO O=C(c1ccccc1F)N(Cc1[nH+]ccn1Cc1ccc(Cl)cc1Cl)c1ccccc1 ZINC000035979600 569741602 /nfs/dbraw/zinc/74/16/02/569741602.db2.gz IRUXJBHDWLLWEO-UHFFFAOYSA-N 1 2 454.332 6.224 50 0 JKAALO O=C(c1ccc(Cl)cc1)N(Cc1ccco1)Cc1[nH+]ccn1Cc1ccc(Cl)cc1Cl ZINC000035979639 569741607 /nfs/dbraw/zinc/74/16/07/569741607.db2.gz WXNCCUVMQKSSPT-UHFFFAOYSA-N 1 2 474.775 6.327 50 0 JKAALO O=C(c1cccc(F)c1)N(Cc1[nH+]ccn1Cc1ccc(Cl)cc1Cl)C[C@H]1CCCO1 ZINC000035979690 569741669 /nfs/dbraw/zinc/74/16/69/569741669.db2.gz OUHJENGDSUVRRG-HXUWFJFHSA-N 1 2 462.352 5.199 50 0 JKAALO Cc1ccc(N2C(=O)/C(=C/c3ccc4c(c3)OCO4)N=C2SCc2cn3cccc(C)c3[nH+]2)cc1 ZINC000097653181 569745484 /nfs/dbraw/zinc/74/54/84/569745484.db2.gz DZKIIZTVYAZZMZ-UUYOSTAYSA-N 1 2 482.565 5.357 50 0 JKAALO CC[C@H](C)[C@H]1[NH2+]C2(CCN(C(=O)c3ccc(Cl)cc3)CC2)N([C@@H](C)CCc2ccccc2)C1=O ZINC000036029672 569751302 /nfs/dbraw/zinc/75/13/02/569751302.db2.gz WFGZGJXWEGLBLW-STWLZBDKSA-N 1 2 482.068 5.140 50 0 JKAALO COc1cc2c(cc1OC)[C@H](CNC(=O)c1cccc(Cl)c1)[N@H+](Cc1ccc(C)cc1)CC2 ZINC000036040980 569753509 /nfs/dbraw/zinc/75/35/09/569753509.db2.gz FVIQUVYDQRNJOH-DEOSSOPVSA-N 1 2 464.993 5.195 50 0 JKAALO COc1cc2c(cc1OC)[C@H](CNC(=O)c1cccc(Cl)c1)[N@@H+](Cc1ccc(C)cc1)CC2 ZINC000036040980 569753510 /nfs/dbraw/zinc/75/35/10/569753510.db2.gz FVIQUVYDQRNJOH-DEOSSOPVSA-N 1 2 464.993 5.195 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)Nc1ccc(C)cc1)[N@H+](Cc1cccc(F)c1)CC2 ZINC000036041082 569753736 /nfs/dbraw/zinc/75/37/36/569753736.db2.gz YIDBZYOIUGRSRU-XMMPIXPASA-N 1 2 463.553 5.072 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)Nc1ccc(C)cc1)[N@@H+](Cc1cccc(F)c1)CC2 ZINC000036041082 569753738 /nfs/dbraw/zinc/75/37/38/569753738.db2.gz YIDBZYOIUGRSRU-XMMPIXPASA-N 1 2 463.553 5.072 50 0 JKAALO COc1cc2c(cc1OC)[C@@H]([C@@H](C)NC(=O)c1ccccc1Cl)[N@H+](Cc1ccc(F)cc1)CC2 ZINC000036042924 569754209 /nfs/dbraw/zinc/75/42/09/569754209.db2.gz XXBZVPZPMNYSSG-WGDIFIGCSA-N 1 2 482.983 5.414 50 0 JKAALO COc1cc2c(cc1OC)[C@@H]([C@@H](C)NC(=O)c1ccccc1Cl)[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000036042924 569754210 /nfs/dbraw/zinc/75/42/10/569754210.db2.gz XXBZVPZPMNYSSG-WGDIFIGCSA-N 1 2 482.983 5.414 50 0 JKAALO COc1cc2c(cc1OC)[C@H]([C@@H](C)NC(=O)c1cccc(Cl)c1)[N@H+](Cc1ccc(F)cc1)CC2 ZINC000036042946 569754357 /nfs/dbraw/zinc/75/43/57/569754357.db2.gz QZVWZKADOZAWET-QUGAMOGWSA-N 1 2 482.983 5.414 50 0 JKAALO COc1cc2c(cc1OC)[C@H]([C@@H](C)NC(=O)c1cccc(Cl)c1)[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000036042946 569754359 /nfs/dbraw/zinc/75/43/59/569754359.db2.gz QZVWZKADOZAWET-QUGAMOGWSA-N 1 2 482.983 5.414 50 0 JKAALO COc1ccc(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2[C@@H](C)NC(=O)c2ccccc2Cl)cc1 ZINC000036042992 569754411 /nfs/dbraw/zinc/75/44/11/569754411.db2.gz UWBOXRORWUAVNU-DNOBIOAJSA-N 1 2 495.019 5.284 50 0 JKAALO COc1ccc(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@H]2[C@@H](C)NC(=O)c2ccccc2Cl)cc1 ZINC000036042992 569754412 /nfs/dbraw/zinc/75/44/12/569754412.db2.gz UWBOXRORWUAVNU-DNOBIOAJSA-N 1 2 495.019 5.284 50 0 JKAALO COc1cc2c(cc1OC)[C@@H]([C@H](C)NC(=O)c1cccc(Cl)c1)[N@H+](Cc1ccc(F)cc1)CC2 ZINC000036042943 569754450 /nfs/dbraw/zinc/75/44/50/569754450.db2.gz QZVWZKADOZAWET-MRDQGFSESA-N 1 2 482.983 5.414 50 0 JKAALO COc1cc2c(cc1OC)[C@@H]([C@H](C)NC(=O)c1cccc(Cl)c1)[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000036042943 569754451 /nfs/dbraw/zinc/75/44/51/569754451.db2.gz QZVWZKADOZAWET-MRDQGFSESA-N 1 2 482.983 5.414 50 0 JKAALO CC[C@@H](NC(=O)c1ccc(OC)cc1)[C@H]1c2cc(OC)c(OC)cc2CC[N@H+]1Cc1ccccc1F ZINC000036048306 569755771 /nfs/dbraw/zinc/75/57/71/569755771.db2.gz YYGDSXJGVUWWAT-LEAFIULHSA-N 1 2 492.591 5.160 50 0 JKAALO CC[C@@H](NC(=O)c1ccc(OC)cc1)[C@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1Cc1ccccc1F ZINC000036048306 569755772 /nfs/dbraw/zinc/75/57/72/569755772.db2.gz YYGDSXJGVUWWAT-LEAFIULHSA-N 1 2 492.591 5.160 50 0 JKAALO Cc1ccc(C[N@@H+](Cc2ccc(C(O)(c3cccc(F)c3)c3cccc(F)c3)o2)C[C@@H]2CCCO2)o1 ZINC000036202517 569757026 /nfs/dbraw/zinc/75/70/26/569757026.db2.gz IEOIEDDBCIHRPE-VWLOTQADSA-N 1 2 493.550 5.925 50 0 JKAALO Cc1ccc(C[N@H+](Cc2ccc(C(O)(c3cccc(F)c3)c3cccc(F)c3)o2)C[C@@H]2CCCO2)o1 ZINC000036202517 569757027 /nfs/dbraw/zinc/75/70/27/569757027.db2.gz IEOIEDDBCIHRPE-VWLOTQADSA-N 1 2 493.550 5.925 50 0 JKAALO O=C(Nc1cccc(Cl)c1)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000036311610 569759551 /nfs/dbraw/zinc/75/95/51/569759551.db2.gz HUZBHXNZCVDFEC-QFIPXVFZSA-N 1 2 494.850 5.602 50 0 JKAALO CC[C@H](C(=O)N1CC[NH+]([C@H](C(=O)Nc2cccc(Cl)c2)C2CCCC2)CC1)c1ccccc1 ZINC000036311634 569759571 /nfs/dbraw/zinc/75/95/71/569759571.db2.gz DBXMEHXHYFNOLV-DQEYMECFSA-N 1 2 468.041 5.175 50 0 JKAALO CC[C@@H](C(=O)N1CC[NH+]([C@H](C(=O)Nc2ccc(C(C)C)cc2)C2CCCC2)CC1)c1ccccc1 ZINC000036311807 569759725 /nfs/dbraw/zinc/75/97/25/569759725.db2.gz AORRLBCYCNIYPX-IZLXSDGUSA-N 1 2 475.677 5.645 50 0 JKAALO CCCCc1ccc(C(=O)N2CC[NH+]([C@@H](C(=O)Nc3cccc(F)c3)C3CCCC3)CC2)cc1 ZINC000036311893 569759742 /nfs/dbraw/zinc/75/97/42/569759742.db2.gz CPRCBRJQXLQAIE-AREMUKBSSA-N 1 2 465.613 5.124 50 0 JKAALO CC(C)c1ccc(NC(=O)[C@H](C2CCCC2)[NH+]2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000036311770 569759792 /nfs/dbraw/zinc/75/97/92/569759792.db2.gz HYUOHQQDQFPMKO-VWLOTQADSA-N 1 2 468.041 5.419 50 0 JKAALO Cc1ccc(NC(=O)[C@H](C2CCCC2)[NH+]2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1F ZINC000036312071 569759903 /nfs/dbraw/zinc/75/99/03/569759903.db2.gz DQTZBBVQCMFNNB-QHCPKHFHSA-N 1 2 492.422 5.396 50 0 JKAALO CCCC(=O)OC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)noc1N(CC)CC)Cc1ccccc1F ZINC000036313058 569760672 /nfs/dbraw/zinc/76/06/72/569760672.db2.gz YCTCQIKTTFAHGP-HSZRJFAPSA-N 1 2 497.611 5.033 50 0 JKAALO CCCC(=O)OC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)noc1N(CC)CC)Cc1ccccc1F ZINC000036313058 569760673 /nfs/dbraw/zinc/76/06/73/569760673.db2.gz YCTCQIKTTFAHGP-HSZRJFAPSA-N 1 2 497.611 5.033 50 0 JKAALO Cc1ccc(C2=NN(C(=O)C[N@@H+]3CCc4ccccc4C3)[C@@H](c3ccccc3Cl)C2)cc1C ZINC000036340981 569764204 /nfs/dbraw/zinc/76/42/04/569764204.db2.gz UKCHZIAJAVBFGX-HHHXNRCGSA-N 1 2 458.005 5.693 50 0 JKAALO Cc1ccc(C2=NN(C(=O)C[N@H+]3CCc4ccccc4C3)[C@@H](c3ccccc3Cl)C2)cc1C ZINC000036340981 569764206 /nfs/dbraw/zinc/76/42/06/569764206.db2.gz UKCHZIAJAVBFGX-HHHXNRCGSA-N 1 2 458.005 5.693 50 0 JKAALO COc1cccc([C@H]2CC(c3ccc(C)cc3C)=NN2C(=O)C[N@@H+]2CCc3ccccc3C2)c1 ZINC000036345668 569768055 /nfs/dbraw/zinc/76/80/55/569768055.db2.gz SKYBUHBZNFNTMU-MUUNZHRXSA-N 1 2 453.586 5.048 50 0 JKAALO COc1cccc([C@H]2CC(c3ccc(C)cc3C)=NN2C(=O)C[N@H+]2CCc3ccccc3C2)c1 ZINC000036345668 569768056 /nfs/dbraw/zinc/76/80/56/569768056.db2.gz SKYBUHBZNFNTMU-MUUNZHRXSA-N 1 2 453.586 5.048 50 0 JKAALO COc1cccc([C@H]2CC(c3cc(C)ccc3C)=NN2C(=O)C[N@@H+]2CCc3ccccc3C2)c1 ZINC000036345692 569768240 /nfs/dbraw/zinc/76/82/40/569768240.db2.gz PHRHTCBBORUWNE-MUUNZHRXSA-N 1 2 453.586 5.048 50 0 JKAALO COc1cccc([C@H]2CC(c3cc(C)ccc3C)=NN2C(=O)C[N@H+]2CCc3ccccc3C2)c1 ZINC000036345692 569768241 /nfs/dbraw/zinc/76/82/41/569768241.db2.gz PHRHTCBBORUWNE-MUUNZHRXSA-N 1 2 453.586 5.048 50 0 JKAALO COc1ccc(C2=NN(C(=O)C[N@@H+]3CCc4ccccc4C3)[C@H](c3ccc(C)cc3C)C2)cc1 ZINC000036345765 569768267 /nfs/dbraw/zinc/76/82/67/569768267.db2.gz GKQREQHPEMKIIX-NDEPHWFRSA-N 1 2 453.586 5.048 50 0 JKAALO COc1ccc(C2=NN(C(=O)C[N@H+]3CCc4ccccc4C3)[C@H](c3ccc(C)cc3C)C2)cc1 ZINC000036345765 569768269 /nfs/dbraw/zinc/76/82/69/569768269.db2.gz GKQREQHPEMKIIX-NDEPHWFRSA-N 1 2 453.586 5.048 50 0 JKAALO Cc1nn(-c2ccccc2)c(Oc2cccc(F)c2)c1C[N@@H+](Cc1ccco1)C[C@H](O)COC(C)C ZINC000036346271 569769524 /nfs/dbraw/zinc/76/95/24/569769524.db2.gz RVOQDOIRXXNXMG-DEOSSOPVSA-N 1 2 493.579 5.493 50 0 JKAALO Cc1nn(-c2ccccc2)c(Oc2cccc(F)c2)c1C[N@H+](Cc1ccco1)C[C@H](O)COC(C)C ZINC000036346271 569769525 /nfs/dbraw/zinc/76/95/25/569769525.db2.gz RVOQDOIRXXNXMG-DEOSSOPVSA-N 1 2 493.579 5.493 50 0 JKAALO COc1cc2c(cc1OC)C[N@H+](Cc1cc(=O)c(OCc3c(Cl)cccc3Cl)co1)CC2 ZINC000036365372 569772845 /nfs/dbraw/zinc/77/28/45/569772845.db2.gz HTKVOJMNOPJYKL-UHFFFAOYSA-N 1 2 476.356 5.101 50 0 JKAALO COc1cc2c(cc1OC)C[N@@H+](Cc1cc(=O)c(OCc3c(Cl)cccc3Cl)co1)CC2 ZINC000036365372 569772847 /nfs/dbraw/zinc/77/28/47/569772847.db2.gz HTKVOJMNOPJYKL-UHFFFAOYSA-N 1 2 476.356 5.101 50 0 JKAALO C[N@@H+]1C[C@H](c2ccc(Cl)cc2Cl)[C@]2(COc3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12 ZINC000036382166 569773742 /nfs/dbraw/zinc/77/37/42/569773742.db2.gz IDNZTPLNXDWVMR-PBXQCXKZSA-N 1 2 479.363 5.132 50 0 JKAALO C[N@H+]1C[C@H](c2ccc(Cl)cc2Cl)[C@]2(COc3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12 ZINC000036382166 569773744 /nfs/dbraw/zinc/77/37/44/569773744.db2.gz IDNZTPLNXDWVMR-PBXQCXKZSA-N 1 2 479.363 5.132 50 0 JKAALO C[C@](Cc1nc2ccccc2s1)(C(=O)NCc1ccc(Cn2cc[nH+]c2)cc1)c1ccccc1 ZINC000036396447 569774959 /nfs/dbraw/zinc/77/49/59/569774959.db2.gz UABHFAUNFMJBKS-MUUNZHRXSA-N 1 2 466.610 5.358 50 0 JKAALO O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[N@@H+]1CCC[C@H](c2nc3ccccc3s2)C1 ZINC000037205250 569781649 /nfs/dbraw/zinc/78/16/49/569781649.db2.gz OADBKJMVVFXTEG-ZTOMLWHTSA-N 1 2 496.636 5.123 50 0 JKAALO O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[N@H+]1CCC[C@H](c2nc3ccccc3s2)C1 ZINC000037205250 569781651 /nfs/dbraw/zinc/78/16/51/569781651.db2.gz OADBKJMVVFXTEG-ZTOMLWHTSA-N 1 2 496.636 5.123 50 0 JKAALO O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[N@@H+]1CCC[C@H](c2nc3ccccc3s2)C1 ZINC000037205252 569781666 /nfs/dbraw/zinc/78/16/66/569781666.db2.gz OADBKJMVVFXTEG-PZGXJGMVSA-N 1 2 496.636 5.123 50 0 JKAALO O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[N@H+]1CCC[C@H](c2nc3ccccc3s2)C1 ZINC000037205252 569781668 /nfs/dbraw/zinc/78/16/68/569781668.db2.gz OADBKJMVVFXTEG-PZGXJGMVSA-N 1 2 496.636 5.123 50 0 JKAALO COc1ccc([C@H]2c3ccc4ccccc4c3Oc3ncn(CCCn4cc[nH+]c4)c(=N)c32)cc1OC ZINC000101132509 569784144 /nfs/dbraw/zinc/78/41/44/569784144.db2.gz CRBJTYVJVJERPH-VWLOTQADSA-N 1 2 493.567 5.106 50 0 JKAALO COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2C[NH+]2CCN(C(=O)c3ccco3)CC2)c1 ZINC000037384759 569785817 /nfs/dbraw/zinc/78/58/17/569785817.db2.gz BFCGDMCJXFTECS-UHFFFAOYSA-N 1 2 492.579 5.228 50 0 JKAALO O=C(C1CCC1)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000037384736 569785829 /nfs/dbraw/zinc/78/58/29/569785829.db2.gz JMQKIWHREVRQHI-UHFFFAOYSA-N 1 2 485.031 5.766 50 0 JKAALO COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2C[NH+]2CCN(C(=O)CC(C)(C)C)CC2)c1 ZINC000037384742 569785841 /nfs/dbraw/zinc/78/58/41/569785841.db2.gz SSGZFBXAYRVJJY-UHFFFAOYSA-N 1 2 496.655 5.757 50 0 JKAALO COc1ccc(-c2nc3ccc(-c4ccccc4)cn3c2C[NH+]2CCN(C(=O)C3CCCC3)CC2)cc1 ZINC000037385057 569786023 /nfs/dbraw/zinc/78/60/23/569786023.db2.gz SWRSTQWSNJYVHQ-UHFFFAOYSA-N 1 2 494.639 5.511 50 0 JKAALO Cc1cc2[nH+]c(Cc3ccc(F)cc3)n([C@H](C(=O)NCc3cccnc3)c3ccccc3)c2cc1C ZINC000037396707 569786495 /nfs/dbraw/zinc/78/64/95/569786495.db2.gz FAADFMULXDRLAA-LJAQVGFWSA-N 1 2 478.571 5.684 50 0 JKAALO CCC[C@H](C(=O)NCCc1ccccn1)n1c2cc(C)c(C)cc2[nH+]c1Cc1ccc(F)cc1 ZINC000037396966 569786502 /nfs/dbraw/zinc/78/65/02/569786502.db2.gz UYHQYOZVSKNHQC-RUZDIDTESA-N 1 2 458.581 5.478 50 0 JKAALO Cc1cc2[nH+]c(Cc3ccc(F)cc3)n([C@H](C(=O)N(C)Cc3ccccc3)c3ccccc3)c2cc1C ZINC000037396695 569786560 /nfs/dbraw/zinc/78/65/60/569786560.db2.gz AJYNHJHFDSAKRN-HKBQPEDESA-N 1 2 491.610 6.631 50 0 JKAALO Cc1cc2[nH+]c(Cc3ccc(F)cc3)n(CCC(=O)N3CCN(c4ccccc4F)CC3)c2cc1C ZINC000037397251 569786648 /nfs/dbraw/zinc/78/66/48/569786648.db2.gz MCYSWEVBLGLWNE-UHFFFAOYSA-N 1 2 488.582 5.261 50 0 JKAALO CCC[C@@H](C(=O)Nc1ccc(OC)cc1)n1c(Cc2ccc(F)cc2)[nH+]c2cc(C)c(C)cc21 ZINC000037397229 569786652 /nfs/dbraw/zinc/78/66/52/569786652.db2.gz VWHDDMWNBUAEHZ-VWLOTQADSA-N 1 2 459.565 6.372 50 0 JKAALO Cc1cc2[nH+]c(Cc3ccc(F)cc3)n([C@H](C(=O)Nc3cccc(F)c3)c3ccccc3)c2cc1C ZINC000037397525 569786769 /nfs/dbraw/zinc/78/67/69/569786769.db2.gz OQYBGNUUPNTHPG-LJAQVGFWSA-N 1 2 481.546 6.750 50 0 JKAALO Cc1cc2[nH+]c(Cc3ccc(F)cc3)n([C@H](C(=O)NCc3ccccn3)c3ccccc3)c2cc1C ZINC000037397521 569786795 /nfs/dbraw/zinc/78/67/95/569786795.db2.gz UDYQBCJTTMCSJH-LJAQVGFWSA-N 1 2 478.571 5.684 50 0 JKAALO Cc1cc2[nH+]c(Cc3ccc(F)cc3)n(Cc3ccc(C(=O)NCCc4ccccn4)cc3)c2cc1C ZINC000037397972 569787057 /nfs/dbraw/zinc/78/70/57/569787057.db2.gz VWMCAPSCCGSYEB-UHFFFAOYSA-N 1 2 492.598 5.799 50 0 JKAALO Cc1cc2[nH+]c(Cc3ccccc3F)n(Cc3ccc(C(=O)NCc4ccncc4)cc3)c2cc1C ZINC000037398204 569787068 /nfs/dbraw/zinc/78/70/68/569787068.db2.gz DBVCAOGENUPYEP-UHFFFAOYSA-N 1 2 478.571 5.756 50 0 JKAALO Cc1cc2[nH+]c(Cc3ccccc3F)n(Cc3ccc(C(=O)NCc4cccnc4)cc3)c2cc1C ZINC000037397970 569787075 /nfs/dbraw/zinc/78/70/75/569787075.db2.gz XMWUPTHGNMIJRV-UHFFFAOYSA-N 1 2 478.571 5.756 50 0 JKAALO CCC[C@H](C(=O)NCc1cccnc1)n1c2cc(C)c(C)cc2[nH+]c1Cc1ccccc1Cl ZINC000037398308 569787129 /nfs/dbraw/zinc/78/71/29/569787129.db2.gz APCQQGRDOGAFNH-XMMPIXPASA-N 1 2 461.009 5.950 50 0 JKAALO Cc1cc2[nH+]c(Cc3ccc(Cl)c(Cl)c3)n(CC(=O)NCCc3ccccn3)c2cc1C ZINC000037398719 569787345 /nfs/dbraw/zinc/78/73/45/569787345.db2.gz WEJUOLXXNZDKPK-UHFFFAOYSA-N 1 2 467.400 5.305 50 0 JKAALO CC[C@H](C(=O)NCc1ccc2c(c1)OCO2)n1c(Cc2ccc(F)cc2)[nH+]c2cc(C)c(C)cc21 ZINC000037398603 569787403 /nfs/dbraw/zinc/78/74/03/569787403.db2.gz RFDFWVVYGDIYKE-HSZRJFAPSA-N 1 2 473.548 5.379 50 0 JKAALO COc1ccc(CCNC(=O)[C@H](C)n2c(Cc3ccccc3)[nH+]c3cc(C)c(C)cc32)cc1OC ZINC000037398699 569787423 /nfs/dbraw/zinc/78/74/23/569787423.db2.gz VIMYPCCXXVSQJW-NRFANRHFSA-N 1 2 471.601 5.181 50 0 JKAALO COc1ccc(-c2nc3sc4cc(C)ccc4n3c2C[NH+]2CCN(C(=O)CC(C)(C)C)CC2)cc1 ZINC000037399229 569787635 /nfs/dbraw/zinc/78/76/35/569787635.db2.gz NJDFRDOWUHYNLX-UHFFFAOYSA-N 1 2 490.673 5.613 50 0 JKAALO Cc1ccc2c(c1)sc1nc(-c3ccccc3)c(C[NH+]3CCN(C(=O)NC(C)(C)C)CC3)n21 ZINC000037399403 569787695 /nfs/dbraw/zinc/78/76/95/569787695.db2.gz UCGJMPVDCMLVQP-UHFFFAOYSA-N 1 2 461.635 5.150 50 0 JKAALO Cc1cn2c(C[NH+]3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)c(-c3ccccc3)nc2s1 ZINC000037399414 569787698 /nfs/dbraw/zinc/78/76/98/569787698.db2.gz RAGWXXALHWBFAW-UHFFFAOYSA-N 1 2 484.547 5.348 50 0 JKAALO Cc1ccc(-c2nc3sc4cc(Cl)ccc4n3c2C[NH+]2CCN(C(=O)NC(C)(C)C)CC2)cc1 ZINC000037399269 569787714 /nfs/dbraw/zinc/78/77/14/569787714.db2.gz FVEKUCMKYOVQDQ-UHFFFAOYSA-N 1 2 496.080 5.804 50 0 JKAALO CC(C)CC(=O)N1CC[NH+](Cc2c(-c3ccccc3)nc3sc4cc(Cl)ccc4n23)CC1 ZINC000037399700 569787871 /nfs/dbraw/zinc/78/78/71/569787871.db2.gz DISCWRRJFMMANI-UHFFFAOYSA-N 1 2 467.038 5.560 50 0 JKAALO Cc1ccc(-c2nc3sc4cc(C)ccc4n3c2C[NH+]2CCN(C(=O)c3ccccc3)CC2)cc1 ZINC000037399610 569787887 /nfs/dbraw/zinc/78/78/87/569787887.db2.gz CMYJSBIZAPKSLT-UHFFFAOYSA-N 1 2 480.637 5.791 50 0 JKAALO O=C(c1cccc(Cl)c1)N(c1ccc(F)cc1)C1CC[NH+](Cc2c(F)cccc2F)CC1 ZINC000037560349 569795621 /nfs/dbraw/zinc/79/56/21/569795621.db2.gz ATSGKWCDBQFNRV-UHFFFAOYSA-N 1 2 458.911 6.069 50 0 JKAALO Cc1ccc(N(C2CC[NH+](Cc3ccc(F)cc3F)CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000037587478 569796729 /nfs/dbraw/zinc/79/67/29/569796729.db2.gz RNHOLNCSSFVJGA-UHFFFAOYSA-N 1 2 491.003 5.787 50 0 JKAALO Cc1ccc(N(C2CC[NH+](Cc3ccc(F)cc3F)CC2)S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000037588177 569796874 /nfs/dbraw/zinc/79/68/74/569796874.db2.gz CWAKNZIZDPYZNM-UHFFFAOYSA-N 1 2 474.548 5.272 50 0 JKAALO O=C(NCCc1ccccc1)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@H](C(=O)c2ccccc2)[C@H]2C=CC=C[N@@H+]21 ZINC000101509344 569801186 /nfs/dbraw/zinc/80/11/86/569801186.db2.gz UXDMYZYPIWJCGG-UNFRKHOWSA-N 1 2 483.011 5.418 50 0 JKAALO O=C(NCCc1ccccc1)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@H](C(=O)c2ccccc2)[C@H]2C=CC=C[N@H+]21 ZINC000101509344 569801187 /nfs/dbraw/zinc/80/11/87/569801187.db2.gz UXDMYZYPIWJCGG-UNFRKHOWSA-N 1 2 483.011 5.418 50 0 JKAALO CCOC(=O)C1CC[NH+]([C@H](c2cc(C)sc2NC(=O)c2ccco2)c2ccc(F)cc2)CC1 ZINC000038546356 569802925 /nfs/dbraw/zinc/80/29/25/569802925.db2.gz FVKIFJTVOHNQDB-QFIPXVFZSA-N 1 2 470.566 5.405 50 0 JKAALO CCOC(=O)C1CC[NH+]([C@@H](c2cc(C)sc2NC(=O)c2ccco2)c2ccccc2F)CC1 ZINC000038546361 569802973 /nfs/dbraw/zinc/80/29/73/569802973.db2.gz BZWWXBUACAULHG-JOCHJYFZSA-N 1 2 470.566 5.405 50 0 JKAALO CCOC(=O)C1CC[NH+]([C@H](c2cc(C)sc2NC(=O)c2ccco2)c2cccc(Cl)c2)CC1 ZINC000038546352 569802975 /nfs/dbraw/zinc/80/29/75/569802975.db2.gz HHFYTKQTOKPDFN-QFIPXVFZSA-N 1 2 487.021 5.920 50 0 JKAALO CCN1CC[NH+]([C@@H](c2cccs2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)CC1 ZINC000038546600 569803354 /nfs/dbraw/zinc/80/33/54/569803354.db2.gz IZLMTLQAASBAOX-QFIPXVFZSA-N 1 2 455.649 5.261 50 0 JKAALO CCC[NH+](CCC)c1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1 ZINC000101760155 569803625 /nfs/dbraw/zinc/80/36/25/569803625.db2.gz BIDORNKEAJEZHP-UHFFFAOYSA-N 1 2 467.650 5.545 50 0 JKAALO COc1cccc([C@H](Nc2cccc[nH+]2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)c1OC ZINC000038547457 569803899 /nfs/dbraw/zinc/80/38/99/569803899.db2.gz XCUCNUWOFPQRSY-DEOSSOPVSA-N 1 2 489.597 6.086 50 0 JKAALO O=C(Nc1sc2c(c1[C@@H](Nc1cccc[nH+]1)c1ccc(Cl)cc1)CCCC2)c1ccco1 ZINC000038547305 569804005 /nfs/dbraw/zinc/80/40/05/569804005.db2.gz LMQDQRZQRPCHCP-QHCPKHFHSA-N 1 2 463.990 6.722 50 0 JKAALO COc1ccc([C@H](Nc2cccc[nH+]2)c2c(C)c(C)sc2NC(=O)c2ccccc2)c(OC)c1 ZINC000038547520 569804077 /nfs/dbraw/zinc/80/40/77/569804077.db2.gz OTXCXCMYPOOKIN-VWLOTQADSA-N 1 2 473.598 6.231 50 0 JKAALO Cc1sc(NC(=O)c2ccco2)c([C@@H](Nc2cccc[nH+]2)c2ccc(Br)cc2)c1C ZINC000038547648 569804183 /nfs/dbraw/zinc/80/41/83/569804183.db2.gz YWMYXJPFRBGCEO-NRFANRHFSA-N 1 2 482.403 6.569 50 0 JKAALO CCc1cc([C@@H](Nc2cccc[nH+]2)c2ccc(Br)cc2)c(NC(=O)c2ccco2)s1 ZINC000038547878 569804308 /nfs/dbraw/zinc/80/43/08/569804308.db2.gz YSJXAWCGMIMDKB-NRFANRHFSA-N 1 2 482.403 6.515 50 0 JKAALO COc1ccc([C@H](Nc2cccc[nH+]2)c2c(C)c(C)sc2NC(=O)c2ccco2)c(OC)c1 ZINC000038547674 569804363 /nfs/dbraw/zinc/80/43/63/569804363.db2.gz SNMZGOMQYOOLCT-QHCPKHFHSA-N 1 2 463.559 5.824 50 0 JKAALO COc1ccc(OC)c([C@H](Nc2cccc[nH+]2)c2cc(C)sc2NC(=O)c2ccccc2)c1 ZINC000038550593 569804908 /nfs/dbraw/zinc/80/49/08/569804908.db2.gz GIXNZALSVIWWNF-DEOSSOPVSA-N 1 2 459.571 5.923 50 0 JKAALO COc1cccc([C@H](Nc2cccc[nH+]2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)c1 ZINC000038550607 569804957 /nfs/dbraw/zinc/80/49/57/569804957.db2.gz XGZPVVGRLVYAJO-DEOSSOPVSA-N 1 2 459.571 6.077 50 0 JKAALO CC(C)c1ccc([C@@H](Nc2cccc[nH+]2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)cc1 ZINC000038550652 569804984 /nfs/dbraw/zinc/80/49/84/569804984.db2.gz QJNIIAAYMKHARJ-AREMUKBSSA-N 1 2 471.626 7.192 50 0 JKAALO COc1ccc([C@@H](Nc2cccc[nH+]2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)cc1 ZINC000038550605 569805014 /nfs/dbraw/zinc/80/50/14/569805014.db2.gz UUVARTLIRKNMTE-XMMPIXPASA-N 1 2 459.571 6.077 50 0 JKAALO Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(Nc2cc(-n3ccnc3)nc(C)[nH+]2)cc1 ZINC000038670591 569806112 /nfs/dbraw/zinc/80/61/12/569806112.db2.gz LTTZPCPOCYPDEA-UHFFFAOYSA-N 1 2 485.935 5.583 50 0 JKAALO CC[C@H](C)[C@@H]1[NH2+]C2(CCN(C(=O)c3ccc(Cl)cc3)CC2)N([C@H](C)CCc2ccccc2)C1=O ZINC000104950032 569847815 /nfs/dbraw/zinc/84/78/15/569847815.db2.gz WFGZGJXWEGLBLW-BKSPAHHJSA-N 1 2 482.068 5.140 50 0 JKAALO CC[NH+](CC)c1ccc(N2C(C(C)=O)=NN(c3ccc(Cl)cc3)[C@H]2c2ccc3c(c2)OCO3)cc1 ZINC000108806958 569859602 /nfs/dbraw/zinc/85/96/02/569859602.db2.gz GKLOMAOFGHLFML-MHZLTWQESA-N 1 2 490.991 5.843 50 0 JKAALO O=S1(=O)c2ccccc2-c2cc(-c3[nH]c(C4=C[NH2+][C@H]5C=CC=C[C@H]45)nc3-c3ccccc3)ccc21 ZINC000109965938 569860652 /nfs/dbraw/zinc/86/06/52/569860652.db2.gz CTJPYZIQUGFRFM-YKSBVNFPSA-N 1 2 475.573 5.612 50 0 JKAALO O=S1(=O)c2ccccc2-c2cc(-c3nc(C4=C[NH2+][C@H]5C=CC=C[C@H]45)[nH]c3-c3ccccc3)ccc21 ZINC000109965938 569860653 /nfs/dbraw/zinc/86/06/53/569860653.db2.gz CTJPYZIQUGFRFM-YKSBVNFPSA-N 1 2 475.573 5.612 50 0 JKAALO CC(C)(C)OC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c2nc[nH+]c3N)C1 ZINC000116710784 569862807 /nfs/dbraw/zinc/86/28/07/569862807.db2.gz NTSAEGNFPKKRLX-LJQANCHMSA-N 1 2 486.576 5.440 50 0 JKAALO Cc1ccc2[nH]c(CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@]34C)[nH+]c2c1 ZINC000118915780 569863070 /nfs/dbraw/zinc/86/30/70/569863070.db2.gz YBTASYSZWGVCAL-PYAQVZDUSA-N 1 2 478.721 6.431 50 0 JKAALO Cc1ccc2[nH+]c(CC[C@@H](C)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@]34C)[nH]c2c1 ZINC000118915780 569863071 /nfs/dbraw/zinc/86/30/71/569863071.db2.gz YBTASYSZWGVCAL-PYAQVZDUSA-N 1 2 478.721 6.431 50 0 JKAALO Cc1[nH]c2ccc(NC(=O)CCCCCN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@H]43)cc2[nH+]1 ZINC000217849668 569881824 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CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3Nc2cc(OC)c(OC)c(OC)c2)cc1 ZINC000001447739 194122830 /nfs/dbraw/zinc/12/28/30/194122830.db2.gz CFMGMCUHIORYCN-UHFFFAOYSA-N 1 2 496.567 6.256 50 0 JKAALO CCOC(=O)c1c[nH+]c2c(C)cc(C)cc2c1Nc1ccc(OCc2ccccc2Cl)cc1 ZINC000001774745 194137887 /nfs/dbraw/zinc/13/78/87/194137887.db2.gz ALKCMITXDXEMFG-UHFFFAOYSA-N 1 2 460.961 7.004 50 0 JKAALO Fc1cccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(Br)cc2)c1 ZINC000002974988 194190596 /nfs/dbraw/zinc/19/05/96/194190596.db2.gz OMIOKDUTLRBFQL-UHFFFAOYSA-N 1 2 459.322 6.733 50 0 JKAALO O=C(c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000003033282 194213366 /nfs/dbraw/zinc/21/33/66/194213366.db2.gz AGQJNPSHUFIUDJ-UHFFFAOYSA-N 1 2 471.564 5.321 50 0 JKAALO CC[N@H+](CCCNC(=O)c1ccc(CS(=O)(=O)Cc2ccc(Cl)cc2)o1)c1cccc(C)c1 ZINC000003056397 194220960 /nfs/dbraw/zinc/22/09/60/194220960.db2.gz QIDQPYOURBZXRS-UHFFFAOYSA-N 1 2 489.037 5.003 50 0 JKAALO CC[N@@H+](CCCNC(=O)c1ccc(CS(=O)(=O)Cc2ccc(Cl)cc2)o1)c1cccc(C)c1 ZINC000003056397 194220963 /nfs/dbraw/zinc/22/09/63/194220963.db2.gz QIDQPYOURBZXRS-UHFFFAOYSA-N 1 2 489.037 5.003 50 0 JKAALO CC[N@H+](CCCNC(=O)c1ccc(Sc2ccc(Cl)cc2)c(NC(C)=O)c1)c1cccc(C)c1 ZINC000003048906 194218211 /nfs/dbraw/zinc/21/82/11/194218211.db2.gz LAAGBPKMNQCWBI-UHFFFAOYSA-N 1 2 496.076 6.404 50 0 JKAALO CC[N@@H+](CCCNC(=O)c1ccc(Sc2ccc(Cl)cc2)c(NC(C)=O)c1)c1cccc(C)c1 ZINC000003048906 194218213 /nfs/dbraw/zinc/21/82/13/194218213.db2.gz LAAGBPKMNQCWBI-UHFFFAOYSA-N 1 2 496.076 6.404 50 0 JKAALO CC[N@H+](CCCNC(=O)c1ccc(Sc2ccc(Cl)cc2)c(NC(C)=O)c1)c1ccccc1 ZINC000003048883 194218217 /nfs/dbraw/zinc/21/82/17/194218217.db2.gz MIJLENOLDKVGIK-UHFFFAOYSA-N 1 2 482.049 6.096 50 0 JKAALO CC[N@@H+](CCCNC(=O)c1ccc(Sc2ccc(Cl)cc2)c(NC(C)=O)c1)c1ccccc1 ZINC000003048883 194218218 /nfs/dbraw/zinc/21/82/18/194218218.db2.gz MIJLENOLDKVGIK-UHFFFAOYSA-N 1 2 482.049 6.096 50 0 JKAALO COc1ccc(CC2=[NH+]CCc3cc(OC)c(OCc4ccccc4)cc32)cc1OCc1ccccc1 ZINC000003123882 194228561 /nfs/dbraw/zinc/22/85/61/194228561.db2.gz AFLGERFIBQNORH-UHFFFAOYSA-N 1 2 493.603 6.450 50 0 JKAALO Cc1[nH+]c2c(cc(C)c(C)c2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1Cc1cccc(C)c1 ZINC000003133393 194230105 /nfs/dbraw/zinc/23/01/05/194230105.db2.gz KNTDEYHTOWFBSR-UHFFFAOYSA-N 1 2 475.658 6.417 50 0 JKAALO CCCCn1c(SCC(=O)Nc2cc3oc4ccccc4c3cc2OC)nnc1[C@@H](CC)[NH+](C)C ZINC000003349113 194295149 /nfs/dbraw/zinc/29/51/49/194295149.db2.gz AKBBKPXFHKZEQE-HXUWFJFHSA-N 1 2 495.649 5.730 50 0 JKAALO Cc1cccc(C(C)C)c1NC(=O)[C@H](C)Sc1nnc(C[NH+]2CCCCC2)n1Cc1ccccc1 ZINC000003345074 194292611 /nfs/dbraw/zinc/29/26/11/194292611.db2.gz WGZXXVCDMWLMHW-QFIPXVFZSA-N 1 2 491.705 5.863 50 0 JKAALO C[C@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1)C(=O)Nc1cccc(Cl)c1 ZINC000003375961 194307410 /nfs/dbraw/zinc/30/74/10/194307410.db2.gz XJYCORNHNNFWBB-KBPBESRZSA-N 1 2 464.422 5.316 50 0 JKAALO COc1cccc(C[N@H+](C)[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)c1OC ZINC000003384505 194310210 /nfs/dbraw/zinc/31/02/10/194310210.db2.gz YDQRPYXWVLUJHG-JOCHJYFZSA-N 1 2 459.373 5.822 50 0 JKAALO COc1cccc(C[N@@H+](C)[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)c1OC ZINC000003384505 194310213 /nfs/dbraw/zinc/31/02/13/194310213.db2.gz YDQRPYXWVLUJHG-JOCHJYFZSA-N 1 2 459.373 5.822 50 0 JKAALO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3SCc2ccc(F)cc2)cc1 ZINC000003658774 194354427 /nfs/dbraw/zinc/35/44/27/194354427.db2.gz PBWDCQPFRPBYRN-UHFFFAOYSA-N 1 2 455.558 6.918 50 0 JKAALO COc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3SCC(=O)c2ccccc2)cc1 ZINC000003658763 194354591 /nfs/dbraw/zinc/35/45/91/194354591.db2.gz JYMSKXJKKLPCBJ-UHFFFAOYSA-N 1 2 451.551 6.071 50 0 JKAALO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3SCC(=O)c2ccccc2)cc1 ZINC000003660261 194354901 /nfs/dbraw/zinc/35/49/01/194354901.db2.gz OBSOLABBKOYYAP-UHFFFAOYSA-N 1 2 465.578 6.461 50 0 JKAALO O=C(Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000004483473 194390854 /nfs/dbraw/zinc/39/08/54/194390854.db2.gz ISRWJJNXVGUKRO-UHFFFAOYSA-N 1 2 498.637 5.836 50 0 JKAALO C[N@@H+]1C[C@H](c2ccc(Cl)cc2Cl)[C@@]2(COc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000004489353 194391081 /nfs/dbraw/zinc/39/10/81/194391081.db2.gz IDNZTPLNXDWVMR-WGURPXDASA-N 1 2 479.363 5.132 50 0 JKAALO C[N@H+]1C[C@H](c2ccc(Cl)cc2Cl)[C@@]2(COc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000004489353 194391084 /nfs/dbraw/zinc/39/10/84/194391084.db2.gz IDNZTPLNXDWVMR-WGURPXDASA-N 1 2 479.363 5.132 50 0 JKAALO COc1ccccc1NC(=O)C1=C(C)Nc2[nH+]c3ccccc3n2[C@H]1c1ccccc1OC(F)F ZINC000004786618 194398845 /nfs/dbraw/zinc/39/88/45/194398845.db2.gz WEMHRPWSRQCQHE-QHCPKHFHSA-N 1 2 476.483 5.574 50 0 JKAALO COc1cccc([C@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3[nH+]c4ccccc4n32)c1OC ZINC000004786648 194398889 /nfs/dbraw/zinc/39/88/89/194398889.db2.gz FOVXDJVTKSVFKB-QHCPKHFHSA-N 1 2 474.948 5.635 50 0 JKAALO COc1cc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3[nH+]c4ccccc4n32)cc(OC)c1OC ZINC000004787100 194399078 /nfs/dbraw/zinc/39/90/78/194399078.db2.gz BWQNRLYXWQHKBS-AREMUKBSSA-N 1 2 498.583 5.607 50 0 JKAALO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccc(C(C)C)cc2)c(C)c1 ZINC000004787290 194399138 /nfs/dbraw/zinc/39/91/38/194399138.db2.gz MEFBNMSUICFZAU-MHZLTWQESA-N 1 2 450.586 6.704 50 0 JKAALO C[C@H](c1nnc(SCC(=O)N2CCc3ccccc32)n1-c1ccc(Cl)cc1)[NH+]1CCCCC1 ZINC000009125983 194550823 /nfs/dbraw/zinc/55/08/23/194550823.db2.gz NMJPBGQVPSQMQP-GOSISDBHSA-N 1 2 482.053 5.149 50 0 JKAALO C[C@H](c1nnc(S[C@@H](C)C(=O)Nc2ccc3ccccc3c2)n1-c1ccccc1)[NH+]1CCCCC1 ZINC000009335607 194696859 /nfs/dbraw/zinc/69/68/59/194696859.db2.gz OOWHXARGDGTFNJ-RTWAWAEBSA-N 1 2 485.657 6.087 50 0 JKAALO CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)Sc1nnc(C[NH+]2CCCCC2)n1-c1ccc(F)cc1 ZINC000009881580 195009681 /nfs/dbraw/zinc/00/96/81/195009681.db2.gz KWHZXGXAAWCVFL-UXHICEINSA-N 1 2 495.668 6.025 50 0 JKAALO Cc1[nH+]c2ccccc2n1CCc1nc2c3ccccc3nc(NCc3ccccc3Cl)n2n1 ZINC000009882066 195009698 /nfs/dbraw/zinc/00/96/98/195009698.db2.gz NIUPRXHGAXDPNY-UHFFFAOYSA-N 1 2 467.964 5.444 50 0 JKAALO CCOC(=O)c1oc2ccccc2c1CSc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1 ZINC000012607197 195052109 /nfs/dbraw/zinc/05/21/09/195052109.db2.gz SKYKZJCWMGHPEK-HNNXBMFYSA-N 1 2 468.554 5.244 50 0 JKAALO COc1cc(/C=C/C(=O)N(C)[C@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)ccc1OCC(C)C ZINC000012628998 195061177 /nfs/dbraw/zinc/06/11/77/195061177.db2.gz IYJHRZCLCXJHOG-OJLNIFTQSA-N 1 2 467.997 5.378 50 0 JKAALO Cc1cc(/C=C/C(=O)N(C)[C@H](c2[nH+]ccn2C)c2ccc(Cl)cc2)c(C)n1-c1ccnn1C(C)C ZINC000012629004 195061285 /nfs/dbraw/zinc/06/12/85/195061285.db2.gz YWPZHYALLIMAII-UBWSOHEKSA-N 1 2 491.039 5.520 50 0 JKAALO Fc1ccccc1-c1nnc(SCc2cn3cc(Br)ccc3[nH+]2)n1C1CCCCC1 ZINC000012659289 195079107 /nfs/dbraw/zinc/07/91/07/195079107.db2.gz LQGXFTCXTDZXOT-UHFFFAOYSA-N 1 2 486.414 6.292 50 0 JKAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@H+](CC(=O)Nc1ccc(Cl)cc1C)CC2 ZINC000012754768 195108213 /nfs/dbraw/zinc/10/82/13/195108213.db2.gz XOQWJOVHIRXYDY-XMMPIXPASA-N 1 2 456.995 5.313 50 0 JKAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@@H+](CC(=O)Nc1ccc(Cl)cc1C)CC2 ZINC000012754768 195108216 /nfs/dbraw/zinc/10/82/16/195108216.db2.gz XOQWJOVHIRXYDY-XMMPIXPASA-N 1 2 456.995 5.313 50 0 JKAALO CNC(=O)c1ccc(C[N@H+](CC(=O)N[C@H](C)c2ccc(-c3ccccc3)cc2)Cc2ccco2)cc1 ZINC000012761680 195111083 /nfs/dbraw/zinc/11/10/83/195111083.db2.gz DJAYGRMZMBVMLA-JOCHJYFZSA-N 1 2 481.596 5.186 50 0 JKAALO CNC(=O)c1ccc(C[N@@H+](CC(=O)N[C@H](C)c2ccc(-c3ccccc3)cc2)Cc2ccco2)cc1 ZINC000012761680 195111087 /nfs/dbraw/zinc/11/10/87/195111087.db2.gz DJAYGRMZMBVMLA-JOCHJYFZSA-N 1 2 481.596 5.186 50 0 JKAALO COc1ccc(C)cc1NC(=O)[C@@H]([NH2+]Cc1cc(Cl)c2c(c1)OCCCO2)c1ccccc1 ZINC000012780972 195124665 /nfs/dbraw/zinc/12/46/65/195124665.db2.gz WCFWNWRJRMHICJ-DEOSSOPVSA-N 1 2 466.965 5.288 50 0 JKAALO O=C(NC(=S)Nc1ccc(C[NH+]2CCOCC2)cc1)c1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000012861231 195159247 /nfs/dbraw/zinc/15/92/47/195159247.db2.gz OABQSJIYFRMTNF-UHFFFAOYSA-N 1 2 490.412 5.212 50 0 JKAALO CC[N@H+](CCCNC(=O)CCCCCNc1[nH]c(=S)nc2ccccc21)c1ccccc1 ZINC000020646112 195194993 /nfs/dbraw/zinc/19/49/93/195194993.db2.gz MSKSIFACUIVSGJ-UHFFFAOYSA-N 1 2 451.640 5.297 50 0 JKAALO CC[N@@H+](CCCNC(=O)CCCCCNc1[nH]c(=S)nc2ccccc21)c1ccccc1 ZINC000020646112 195194996 /nfs/dbraw/zinc/19/49/96/195194996.db2.gz MSKSIFACUIVSGJ-UHFFFAOYSA-N 1 2 451.640 5.297 50 0 JKAALO CCCCc1cc(=O)oc2c(C)c3c(cc12)C[N@H+](CC(c1ccccc1)c1ccccc1)CO3 ZINC000020610190 195183396 /nfs/dbraw/zinc/18/33/96/195183396.db2.gz DENJZZFSWOZGNP-UHFFFAOYSA-N 1 2 453.582 6.428 50 0 biogenic JKAALO CCCCc1cc(=O)oc2c(C)c3c(cc12)C[N@@H+](CC(c1ccccc1)c1ccccc1)CO3 ZINC000020610190 195183399 /nfs/dbraw/zinc/18/33/99/195183399.db2.gz DENJZZFSWOZGNP-UHFFFAOYSA-N 1 2 453.582 6.428 50 0 biogenic JKAALO Cc1ccccc1C[NH+]1CCN(C(=O)c2cc3c(s2)n(-c2ccccc2)nc3C(F)(F)F)CC1 ZINC000020615886 195187640 /nfs/dbraw/zinc/18/76/40/195187640.db2.gz UBQZBKOXXXGXHX-UHFFFAOYSA-N 1 2 484.547 5.372 50 0 JKAALO Cc1oc2cc(OCC[NH+]3C[C@@H](C)O[C@H](C)C3)ccc2c(=O)c1-c1ccc(Br)cc1 ZINC000020622850 195190730 /nfs/dbraw/zinc/19/07/30/195190730.db2.gz VJFFDXZIRBTMIZ-HZPDHXFCSA-N 1 2 472.379 5.019 50 0 JKAALO Cn1cc(CN(CCC[NH+]2CCOCC2)C(=S)Nc2cccc(C(F)(F)F)c2)c2ccccc21 ZINC000020676574 195201175 /nfs/dbraw/zinc/20/11/75/195201175.db2.gz SPMKXXUWYMNLMD-UHFFFAOYSA-N 1 2 490.595 5.118 50 0 JKAALO Cn1cc(CN(CCC[NH+]2CCOCC2)C(=S)Nc2cc(Cl)cc(Cl)c2)c2ccccc21 ZINC000020676517 195201252 /nfs/dbraw/zinc/20/12/52/195201252.db2.gz JNEMYIAVZDIRRW-UHFFFAOYSA-N 1 2 491.488 5.406 50 0 JKAALO CCOc1ccc2c(c1)[C@@H](N(CC[NH+]1CCOCC1)C(=S)Nc1cccc(CC)c1)CC(C)(C)O2 ZINC000020725693 195207241 /nfs/dbraw/zinc/20/72/41/195207241.db2.gz CECZUTSQUQJYAK-VWLOTQADSA-N 1 2 497.705 5.281 50 0 JKAALO COc1cccc2cc([C@H](C)N(CCC[NH+]3CCOCC3)C(=S)Nc3cccc(Cl)c3)oc21 ZINC000020730100 195209679 /nfs/dbraw/zinc/20/96/79/195209679.db2.gz BKGIJVRRDMXZHI-SFHVURJKSA-N 1 2 488.053 5.577 50 0 JKAALO C[C@@H](c1cc2ccccc2o1)N(CCC[NH+]1CCOCC1)C(=S)Nc1cc(F)cc(F)c1 ZINC000020729588 195209697 /nfs/dbraw/zinc/20/96/97/195209697.db2.gz XPHFOQQCFHJPCY-KRWDZBQOSA-N 1 2 459.562 5.193 50 0 JKAALO COc1cc(NC(=O)C[N@@H+]2CCc3c4c(sc3[C@@H]2c2ccccc2OC)CCCC4)cc(OC)c1 ZINC000020920942 195247993 /nfs/dbraw/zinc/24/79/93/195247993.db2.gz FEQHOAHAMAZLSL-MHZLTWQESA-N 1 2 492.641 5.239 50 0 JKAALO COc1cc(NC(=O)C[N@H+]2CCc3c4c(sc3[C@@H]2c2ccccc2OC)CCCC4)cc(OC)c1 ZINC000020920942 195247997 /nfs/dbraw/zinc/24/79/97/195247997.db2.gz FEQHOAHAMAZLSL-MHZLTWQESA-N 1 2 492.641 5.239 50 0 JKAALO CCc1ccccc1NC(=O)C[N@@H+]1CCc2c3c(sc2[C@@H]1c1ccccc1OC)CCCC3 ZINC000020920955 195247938 /nfs/dbraw/zinc/24/79/38/195247938.db2.gz IPTFRWDEONTSLG-MHZLTWQESA-N 1 2 460.643 5.784 50 0 JKAALO CCc1ccccc1NC(=O)C[N@H+]1CCc2c3c(sc2[C@@H]1c1ccccc1OC)CCCC3 ZINC000020920955 195247941 /nfs/dbraw/zinc/24/79/41/195247941.db2.gz IPTFRWDEONTSLG-MHZLTWQESA-N 1 2 460.643 5.784 50 0 JKAALO Cc1cc(C(F)(F)F)nn1CC(=O)Nc1ccc2[nH+]c(Nc3cccc(Cl)c3)cc(C)c2c1 ZINC000020930387 195251193 /nfs/dbraw/zinc/25/11/93/195251193.db2.gz PQBKSMYSNMXPRK-UHFFFAOYSA-N 1 2 473.886 6.103 50 0 JKAALO CCc1c(C)sc2c1CC[N@H+](CC(=O)Nc1ccc(Br)cc1F)[C@H]2c1ccccc1 ZINC000021045552 195271487 /nfs/dbraw/zinc/27/14/87/195271487.db2.gz CCBYUTWCGMZKGY-QHCPKHFHSA-N 1 2 487.438 6.107 50 0 JKAALO CCc1c(C)sc2c1CC[N@@H+](CC(=O)Nc1ccc(Br)cc1F)[C@H]2c1ccccc1 ZINC000021045552 195271488 /nfs/dbraw/zinc/27/14/88/195271488.db2.gz CCBYUTWCGMZKGY-QHCPKHFHSA-N 1 2 487.438 6.107 50 0 JKAALO Cc1oc(-c2ccc(C(=O)NCc3cc(C)ccc3C)cc2)nc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000021094029 195275364 /nfs/dbraw/zinc/27/53/64/195275364.db2.gz JHSPLIIABLJNRP-UHFFFAOYSA-N 1 2 494.639 5.519 50 0 JKAALO CCCSCCCNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021159001 195285636 /nfs/dbraw/zinc/28/56/36/195285636.db2.gz KXTUVGSYHDEIQY-UHFFFAOYSA-N 1 2 468.642 5.090 50 0 JKAALO Cc1ccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NCc3ccccc3C)CC2)cc1 ZINC000021159496 195286347 /nfs/dbraw/zinc/28/63/47/195286347.db2.gz KRNPRCLDDFBCLR-UHFFFAOYSA-N 1 2 452.602 5.234 50 0 JKAALO COc1cccc(CNC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3cc(C)ccc3C)CC2)c1 ZINC000021159663 195286565 /nfs/dbraw/zinc/28/65/65/195286565.db2.gz LVMWYNJFAMZLDO-UHFFFAOYSA-N 1 2 482.628 5.243 50 0 JKAALO Cc1ccc(CNC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3cccc(C)c3)CC2)cc1 ZINC000021159852 195286611 /nfs/dbraw/zinc/28/66/11/195286611.db2.gz WMVUXGFTRDMMNB-UHFFFAOYSA-N 1 2 452.602 5.234 50 0 JKAALO Cc1ccc(C)c(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)NCCc3ccccc3)CC2)c1 ZINC000021159639 195286787 /nfs/dbraw/zinc/28/67/87/195286787.db2.gz GBAAOHCKGQDCQS-UHFFFAOYSA-N 1 2 466.629 5.277 50 0 JKAALO Cc1ccc(C)c(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)N[C@H](C)CCc3ccccc3)CC2)c1 ZINC000021159732 195286823 /nfs/dbraw/zinc/28/68/23/195286823.db2.gz IAFIGXDSNYFJAD-RUZDIDTESA-N 1 2 494.683 6.055 50 0 JKAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)NC[C@H](C)c2ccccc2)CC1 ZINC000021160245 195287023 /nfs/dbraw/zinc/28/70/23/195287023.db2.gz ORGRVNWYPPPHQW-QHCPKHFHSA-N 1 2 466.629 5.529 50 0 JKAALO CCOc1ccc(CNC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3cccc(C)c3)CC2)cc1 ZINC000021160020 195287085 /nfs/dbraw/zinc/28/70/85/195287085.db2.gz QJSNGJVZIZHLAW-UHFFFAOYSA-N 1 2 482.628 5.325 50 0 JKAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)N[C@@H]2CCCc3ccccc32)CC1 ZINC000021160237 195287145 /nfs/dbraw/zinc/28/71/45/195287145.db2.gz SSFHXRRELMQBSG-HHHXNRCGSA-N 1 2 478.640 5.803 50 0 JKAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)NCc2ccc(Cl)cc2)CC1 ZINC000021160101 195287172 /nfs/dbraw/zinc/28/71/72/195287172.db2.gz JKIDMXAEILNVKP-UHFFFAOYSA-N 1 2 473.020 5.579 50 0 JKAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)NCc2ccc(OC(C)C)cc2)CC1 ZINC000021160397 195287473 /nfs/dbraw/zinc/28/74/73/195287473.db2.gz CCAWNBXWKLHJOI-UHFFFAOYSA-N 1 2 496.655 5.713 50 0 JKAALO CCOc1ccc(CNC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3cccc(F)c3)CC2)cc1 ZINC000021162275 195287745 /nfs/dbraw/zinc/28/77/45/195287745.db2.gz UCEPEXUABVCULL-UHFFFAOYSA-N 1 2 486.591 5.155 50 0 JKAALO O=C(NCCCc1ccccc1)C1CCN(c2[nH+]c3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000021161999 195287761 /nfs/dbraw/zinc/28/77/61/195287761.db2.gz AUBVWRXSYBDYMC-UHFFFAOYSA-N 1 2 470.592 5.189 50 0 JKAALO CCc1ccccc1NC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000021162096 195287796 /nfs/dbraw/zinc/28/77/96/195287796.db2.gz HDCNGUAWRGCASU-UHFFFAOYSA-N 1 2 456.565 5.641 50 0 JKAALO C[C@@H](CCc1ccccc1)NC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2ccc(F)cc2)CC1 ZINC000021162020 195287860 /nfs/dbraw/zinc/28/78/60/195287860.db2.gz NCANFVQTECTNLC-QFIPXVFZSA-N 1 2 484.619 5.578 50 0 JKAALO CCc1ccc(CNC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3cccc(F)c3)CC2)cc1 ZINC000021162596 195288217 /nfs/dbraw/zinc/28/82/17/195288217.db2.gz PVICURJQYVTYEB-UHFFFAOYSA-N 1 2 470.592 5.319 50 0 JKAALO C[C@H](CNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2F)CC1)c1ccccc1 ZINC000021162514 195288229 /nfs/dbraw/zinc/28/82/29/195288229.db2.gz CZVKUSFVWYEOMI-OAQYLSRUSA-N 1 2 470.592 5.360 50 0 JKAALO O=C(Nc1cccc(Cl)c1)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021162931 195288254 /nfs/dbraw/zinc/28/82/54/195288254.db2.gz OZEBBUHOCRPAQT-UHFFFAOYSA-N 1 2 462.956 5.732 50 0 JKAALO CCc1ccc(CNC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3cccc(C)c3)CC2)cc1 ZINC000021162661 195288291 /nfs/dbraw/zinc/28/82/91/195288291.db2.gz OXQBJJITEMVJMX-UHFFFAOYSA-N 1 2 466.629 5.488 50 0 JKAALO Cc1cccc(CNC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3ccccc3C)CC2)c1 ZINC000021162985 195288454 /nfs/dbraw/zinc/28/84/54/195288454.db2.gz IYVDIZSIASCACX-UHFFFAOYSA-N 1 2 452.602 5.234 50 0 JKAALO Cn1c2ccccc2[nH+]c1CCc1ccccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000021356966 195297816 /nfs/dbraw/zinc/29/78/16/195297816.db2.gz NREBTDSWYMUKSH-UHFFFAOYSA-N 1 2 459.493 5.178 50 0 JKAALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)Nc4cc(C)ccc4C)cc3)nc(C)[nH+]2)cc1 ZINC000021795644 195322557 /nfs/dbraw/zinc/32/25/57/195322557.db2.gz RNYTVHAOPPSCOW-UHFFFAOYSA-N 1 2 452.562 6.841 50 0 JKAALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)Nc4cc(C)ccc4C)cc3)[nH+]c(C)n2)cc1 ZINC000021795644 195322559 /nfs/dbraw/zinc/32/25/59/195322559.db2.gz RNYTVHAOPPSCOW-UHFFFAOYSA-N 1 2 452.562 6.841 50 0 JKAALO COc1cccc(N2CC[NH+]([C@@H](c3nnc(-c4ccc(Cl)cc4)o3)c3ccccc3)CC2)c1 ZINC000021916530 195332382 /nfs/dbraw/zinc/33/23/82/195332382.db2.gz RTGYKCJORHGUIX-XMMPIXPASA-N 1 2 460.965 5.310 50 0 JKAALO Cc1ccc(C)c(N2CC[NH+](Cc3nc(-c4ccc(OCc5ccccc5)cc4)no3)CC2)c1 ZINC000057427815 195341432 /nfs/dbraw/zinc/34/14/32/195341432.db2.gz ZMNLUZXWCBPTGD-UHFFFAOYSA-N 1 2 454.574 5.255 50 0 JKAALO Clc1cccc(N2CC[NH+](Cc3nc(-c4ccc(OCc5ccccc5)cc4)no3)CC2)c1 ZINC000057427835 195341449 /nfs/dbraw/zinc/34/14/49/195341449.db2.gz GNWRRCKRXHNJAH-UHFFFAOYSA-N 1 2 460.965 5.291 50 0 JKAALO CCCC[N@H+](CC(=O)C(C)(C)C)[C@@H](CNS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 ZINC000058085884 195364360 /nfs/dbraw/zinc/36/43/60/195364360.db2.gz SVJNIPZEFPILSH-QFIPXVFZSA-N 1 2 465.059 5.077 50 0 JKAALO CCCC[N@@H+](CC(=O)C(C)(C)C)[C@@H](CNS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 ZINC000058085884 195364365 /nfs/dbraw/zinc/36/43/65/195364365.db2.gz SVJNIPZEFPILSH-QFIPXVFZSA-N 1 2 465.059 5.077 50 0 JKAALO Cc1cccc(C)c1NC(=O)C[NH+]1CCN(c2nc(C)nc3scc(-c4ccccc4)c32)CC1 ZINC000058171273 195370805 /nfs/dbraw/zinc/37/08/05/195370805.db2.gz GOCHUDMYVGPIFL-UHFFFAOYSA-N 1 2 471.630 5.044 50 0 JKAALO Cc1sc2nc(CS[C@H](C)C(=O)Nc3ccc4[nH]c(C5CCC5)[nH+]c4c3)[nH]c(=O)c2c1C ZINC000058202152 195373229 /nfs/dbraw/zinc/37/32/29/195373229.db2.gz KCGMNLZLVFBRQF-CYBMUJFWSA-N 1 2 467.620 5.006 50 0 JKAALO Cc1sc2nc(CS[C@@H](C)C(=O)Nc3ccc4[nH]c(C5CCC5)[nH+]c4c3)[nH]c(=O)c2c1C ZINC000058202151 195373246 /nfs/dbraw/zinc/37/32/46/195373246.db2.gz KCGMNLZLVFBRQF-ZDUSSCGKSA-N 1 2 467.620 5.006 50 0 JKAALO CSc1ccc(CN(C(=O)COCCOc2ccccc2)c2ccc3[nH]c(C)[nH+]c3c2)cc1 ZINC000058305507 195376616 /nfs/dbraw/zinc/37/66/16/195376616.db2.gz VFGPYZTWQMKKMR-UHFFFAOYSA-N 1 2 461.587 5.222 50 0 JKAALO Cc1ccc(Cn2cc([C@@H](CC(=O)NCC[NH+]3CCOCC3)C3CCCCC3)c3ccccc32)cc1 ZINC000096275717 130012500 /nfs/dbraw/zinc/01/25/00/130012500.db2.gz ZOYRVCVPPLZKKR-NDEPHWFRSA-N 1 2 487.688 5.500 50 0 JKAALO Cc1ccc(F)c(C[N@@H+]2CCc3nc(N4CCC(C)CC4)nc(Oc4ccc(F)c(C)c4)c3C2)c1 ZINC000096281820 130028795 /nfs/dbraw/zinc/02/87/95/130028795.db2.gz MQUBNRQZGVMJBJ-UHFFFAOYSA-N 1 2 478.587 5.959 50 0 JKAALO Cc1ccc(F)c(C[N@H+]2CCc3nc(N4CCC(C)CC4)nc(Oc4ccc(F)c(C)c4)c3C2)c1 ZINC000096281820 130028797 /nfs/dbraw/zinc/02/87/97/130028797.db2.gz MQUBNRQZGVMJBJ-UHFFFAOYSA-N 1 2 478.587 5.959 50 0 JKAALO Cc1cccc(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)c5cccs5)CC4)n3c2)c1 ZINC000096288273 130031911 /nfs/dbraw/zinc/03/19/11/130031911.db2.gz TUIZMDBOWBLLAT-UHFFFAOYSA-N 1 2 492.648 5.996 50 0 JKAALO CCC(=O)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cccc(C)c4)cn32)CC1 ZINC000096288512 130032666 /nfs/dbraw/zinc/03/26/66/130032666.db2.gz WAGYKUULYLAOLY-UHFFFAOYSA-N 1 2 473.020 5.684 50 0 JKAALO COc1ccc(-c2nc3ccc(-c4cc(C)ccc4C)cn3c2C[NH+]2CCN(C(=O)C3CC3)CC2)cc1 ZINC000096288708 130033296 /nfs/dbraw/zinc/03/32/96/130033296.db2.gz KWEAAQZCZSKBKO-UHFFFAOYSA-N 1 2 494.639 5.348 50 0 JKAALO Cc1[nH+]c(C2CC2)nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c1Cc1ccccc1F ZINC000096316876 130059611 /nfs/dbraw/zinc/05/96/11/130059611.db2.gz OXCYMXWRHFKKST-UHFFFAOYSA-N 1 2 464.972 5.008 50 0 JKAALO CC[C@@H](C)c1nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c(Cc2ccccc2F)c(C)[nH+]1 ZINC000096317060 130059980 /nfs/dbraw/zinc/05/99/80/130059980.db2.gz ZCLQGQFTVBTAMS-GOSISDBHSA-N 1 2 481.015 5.644 50 0 JKAALO CCc1[nH+]c(C(C)C)nc(N2CCN(C(=O)c3ccco3)CC2)c1Cc1cccc(C(F)(F)F)c1 ZINC000096317035 130060004 /nfs/dbraw/zinc/06/00/04/130060004.db2.gz SQGQXPYLJMNGLN-UHFFFAOYSA-N 1 2 486.538 5.327 50 0 JKAALO Cc1cccc(Cc2c(C)[nH+]c(CC(C)C)nc2N2CCN(C(=O)c3ccccc3Cl)CC2)c1 ZINC000096317488 130061235 /nfs/dbraw/zinc/06/12/35/130061235.db2.gz MMWFHPRXBXXNCD-UHFFFAOYSA-N 1 2 477.052 5.499 50 0 JKAALO CCc1[nH+]c(C(C)C)nc(N2CCN(C(=O)c3cccs3)CC2)c1Cc1c(F)cccc1Cl ZINC000096317539 130061259 /nfs/dbraw/zinc/06/12/59/130061259.db2.gz ZWIFVCHCLJQYJH-UHFFFAOYSA-N 1 2 487.044 5.570 50 0 JKAALO CC[C@H](C)c1nc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c(Cc2cccc(C)c2)c(C)[nH+]1 ZINC000096317461 130061302 /nfs/dbraw/zinc/06/13/02/130061302.db2.gz WJCPICOLXQVYSZ-FQEVSTJZSA-N 1 2 460.597 5.299 50 0 JKAALO CCc1[nH+]c(CC(C)C)nc(N2CCN(C(=O)NC(C)(C)C)CC2)c1Cc1c(F)cccc1Cl ZINC000096317535 130061327 /nfs/dbraw/zinc/06/13/27/130061327.db2.gz LVDPETKFGFOSHF-UHFFFAOYSA-N 1 2 490.067 5.251 50 0 JKAALO COc1cccc(C[N@H+](Cc2nc(C(=O)NCc3ccccc3)co2)[C@H](C)c2ccccc2)c1 ZINC000096481261 130099453 /nfs/dbraw/zinc/09/94/53/130099453.db2.gz WWNITLHTMIRSGH-OAQYLSRUSA-N 1 2 455.558 5.377 50 0 JKAALO COc1cccc(C[N@@H+](Cc2nc(C(=O)NCc3ccccc3)co2)[C@H](C)c2ccccc2)c1 ZINC000096481261 130099456 /nfs/dbraw/zinc/09/94/56/130099456.db2.gz WWNITLHTMIRSGH-OAQYLSRUSA-N 1 2 455.558 5.377 50 0 JKAALO O=C(CSC1=[NH+][C@@H](c2ccccc2)C2=C(N1)C(=Cc1ccccc1)CCC2)Nc1ccccc1 ZINC000102901898 130381329 /nfs/dbraw/zinc/38/13/29/130381329.db2.gz JGFDZTQPOZKIBO-PITZYVMOSA-N 1 2 465.622 6.580 50 0 JKAALO CC(C)(C)c1ccc([C@@]2(C)NC(=O)N(C[NH+]3CCC(c4nc5ccccc5s4)CC3)C2=O)cc1 ZINC000016358098 519049841 /nfs/dbraw/zinc/04/98/41/519049841.db2.gz CFCFEQGVQAQJKI-HHHXNRCGSA-N 1 2 476.646 5.198 50 0 JKAALO CC(C)=CC(=O)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000022662673 519396272 /nfs/dbraw/zinc/39/62/72/519396272.db2.gz FBAPSVLMCHWHRH-HSZRJFAPSA-N 1 2 480.958 5.727 50 0 JKAALO CC(C)CC(=O)N1CC[NH+](C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000022661095 519579829 /nfs/dbraw/zinc/57/98/29/519579829.db2.gz YWQWBTGQDZHLSA-QHCPKHFHSA-N 1 2 482.974 5.807 50 0 JKAALO CC(=O)Nc1ccc2[nH+]c(N3CCC(C(=O)N4CCC(Cc5ccccc5)CC4)CC3)cc(C)c2c1 ZINC000021704010 519734836 /nfs/dbraw/zinc/73/48/36/519734836.db2.gz PFRPKUFSEBQYIJ-UHFFFAOYSA-N 1 2 484.644 5.199 50 0 JKAALO CC(=O)Nc1ccc2[nH+]c(N3CCC(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)cc(C)c2c1 ZINC000021703950 519734874 /nfs/dbraw/zinc/73/48/74/519734874.db2.gz RGPKKEHQARWBLI-UHFFFAOYSA-N 1 2 470.495 5.376 50 0 JKAALO CC(C)CNC(=O)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccccc2Cl)n1 ZINC000036063980 519742538 /nfs/dbraw/zinc/74/25/38/519742538.db2.gz AOYIOQIQGLOCDQ-UHFFFAOYSA-N 1 2 464.997 5.440 50 0 JKAALO CC(C)CNC(=O)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccccc2Cl)n1 ZINC000036063980 519742540 /nfs/dbraw/zinc/74/25/40/519742540.db2.gz AOYIOQIQGLOCDQ-UHFFFAOYSA-N 1 2 464.997 5.440 50 0 JKAALO CC(C)CNC(=O)c1coc(C[N@H+](Cc2cccc(C(F)(F)F)c2)[C@@H](C)c2ccccc2)n1 ZINC000036083132 519742623 /nfs/dbraw/zinc/74/26/23/519742623.db2.gz SYYBGUBPQXZEKB-SFHVURJKSA-N 1 2 459.512 5.843 50 0 JKAALO CC(C)CNC(=O)c1coc(C[N@@H+](Cc2cccc(C(F)(F)F)c2)[C@@H](C)c2ccccc2)n1 ZINC000036083132 519742624 /nfs/dbraw/zinc/74/26/24/519742624.db2.gz SYYBGUBPQXZEKB-SFHVURJKSA-N 1 2 459.512 5.843 50 0 JKAALO CC(C)c1cc(N(C)C2CCCCC2)nc(SCc2ccc(C(=O)NC[C@H]3CCCO3)o2)[nH+]1 ZINC000036049848 519832930 /nfs/dbraw/zinc/83/29/30/519832930.db2.gz SFVMLNXPFBPZPD-LJQANCHMSA-N 1 2 472.655 5.163 50 0 JKAALO CC(C)c1cc(N(C)C2CCCCC2)nc(SCc2ccc(C(=O)NCc3ccco3)cc2)[nH+]1 ZINC000036051528 519833018 /nfs/dbraw/zinc/83/30/18/519833018.db2.gz ADWLCNNXFMDJBX-UHFFFAOYSA-N 1 2 478.662 6.184 50 0 JKAALO CC(C)c1ccc(-c2cc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c3ccccc3n2)cc1 ZINC000016226197 519833779 /nfs/dbraw/zinc/83/37/79/519833779.db2.gz QIBVGPLAFKURJH-UHFFFAOYSA-N 1 2 493.607 5.712 50 0 JKAALO CCN(C)C(=O)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(C(F)(F)F)cc2)n1 ZINC000036072184 520223001 /nfs/dbraw/zinc/22/30/01/520223001.db2.gz GYQYJAMNGIBSCQ-UHFFFAOYSA-N 1 2 484.522 5.512 50 0 JKAALO CCN(C)C(=O)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(C(F)(F)F)cc2)n1 ZINC000036072184 520223010 /nfs/dbraw/zinc/22/30/10/520223010.db2.gz GYQYJAMNGIBSCQ-UHFFFAOYSA-N 1 2 484.522 5.512 50 0 JKAALO CCCOc1cccc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3[nH+]c4ccccc4n32)c1 ZINC000012411370 520470128 /nfs/dbraw/zinc/47/01/28/520470128.db2.gz UOGXIFPSOIEIQW-MHZLTWQESA-N 1 2 466.585 6.370 50 0 JKAALO CCOC(=O)CC1=CC(SCC(=O)Nc2c(C)cc(C)cc2C)=[NH+]c2cc(C)c(C)cc2N1 ZINC000035480731 520610600 /nfs/dbraw/zinc/61/06/00/520610600.db2.gz GCTZWLPAIURTBD-UHFFFAOYSA-N 1 2 465.619 5.893 50 0 JKAALO CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Br)cc2)n2c3ccccc3[nH+]c2N1 ZINC000020512728 520809931 /nfs/dbraw/zinc/80/99/31/520809931.db2.gz OCVAAFWOEBAFDL-QFIPXVFZSA-N 1 2 459.347 5.726 50 0 JKAALO CCOC(=O)C[C@@H](NC(=O)Nc1ccc(CCc2[nH+]c3ccccc3n2CC)cc1)c1ccccc1 ZINC000013348311 520840280 /nfs/dbraw/zinc/84/02/80/520840280.db2.gz YUEWLVACIAQKOV-RUZDIDTESA-N 1 2 484.600 5.657 50 0 JKAALO CCCCOc1ccc(S(=O)(=O)N2CC[NH+]([C@H](c3ccccc3)c3ccc(C)cc3)CC2)cc1 ZINC000023443568 520892255 /nfs/dbraw/zinc/89/22/55/520892255.db2.gz GRNFKKZMASVBGL-MUUNZHRXSA-N 1 2 478.658 5.270 50 0 JKAALO CC[N@H+](CCCNC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C(C)(C)C)C3)c1ccccc1 ZINC000021882641 521016711 /nfs/dbraw/zinc/01/67/11/521016711.db2.gz VILBXJHFXAZFSL-LJQANCHMSA-N 1 2 494.705 5.101 50 0 JKAALO CC[N@@H+](CCCNC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C(C)(C)C)C3)c1ccccc1 ZINC000021882641 521016722 /nfs/dbraw/zinc/01/67/22/521016722.db2.gz VILBXJHFXAZFSL-LJQANCHMSA-N 1 2 494.705 5.101 50 0 JKAALO CCC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(CC)nn(-c2ccc(F)cc2)c1Oc1ccccc1 ZINC000036303395 521181763 /nfs/dbraw/zinc/18/17/63/521181763.db2.gz VNUZSDRXRDKOTP-QHCPKHFHSA-N 1 2 477.580 6.122 50 0 JKAALO CCC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(CC)nn(-c2ccc(F)cc2)c1Oc1ccccc1 ZINC000036303395 521181771 /nfs/dbraw/zinc/18/17/71/521181771.db2.gz VNUZSDRXRDKOTP-QHCPKHFHSA-N 1 2 477.580 6.122 50 0 JKAALO CCC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036302491 521182698 /nfs/dbraw/zinc/18/26/98/521182698.db2.gz XYVMLQSTBQGWHW-QHCPKHFHSA-N 1 2 475.589 5.738 50 0 JKAALO CCC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036302491 521182711 /nfs/dbraw/zinc/18/27/11/521182711.db2.gz XYVMLQSTBQGWHW-QHCPKHFHSA-N 1 2 475.589 5.738 50 0 JKAALO CCCCc1ccc(C(=O)N2CC[NH+]([C@H](C(=O)Nc3ccc(Cl)cc3)C3CCCC3)CC2)cc1 ZINC000036311276 521270269 /nfs/dbraw/zinc/27/02/69/521270269.db2.gz RHUHWTHCGHOEHH-SANMLTNESA-N 1 2 482.068 5.638 50 0 JKAALO CCOc1ccccc1-n1c(C[NH+]2CCC(Cc3ccccc3)CC2)nc2ccccc2c1=O ZINC000016361433 521444456 /nfs/dbraw/zinc/44/44/56/521444456.db2.gz WCDFZGZZBFQTCT-UHFFFAOYSA-N 1 2 453.586 5.239 50 0 JKAALO CCC(CC)C(=O)N(Cc1cc2ccc(OC)cc2[nH+]c1N(C)Cc1csc(C)n1)C1CC1 ZINC000012218142 521483484 /nfs/dbraw/zinc/48/34/84/521483484.db2.gz OFFKAWRWXCDOPE-UHFFFAOYSA-N 1 2 466.651 5.572 50 0 JKAALO CCOc1ccccc1[C@H]1C(C(=O)Nc2ccc(C)cc2C)=C(C)Nc2[nH+]c3ccccc3n21 ZINC000004786439 521590509 /nfs/dbraw/zinc/59/05/09/521590509.db2.gz OBGOFMLGEIQJDA-SANMLTNESA-N 1 2 452.558 5.979 50 0 JKAALO CC[NH+]1CCN(C(=O)c2oc3ccc4c(c3c2C)C(=O)C[C@@](C)(c2ccc(Cl)cc2)O4)CC1 ZINC000020417945 521671440 /nfs/dbraw/zinc/67/14/40/521671440.db2.gz FMPPBQROODQGKP-SANMLTNESA-N 1 2 466.965 5.053 50 0 JKAALO CC[C@@H](C(=O)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Br)cc2)CC1)c1ccccc1 ZINC000023336342 521817031 /nfs/dbraw/zinc/81/70/31/521817031.db2.gz NWCRGSVHHTVQJS-CLJLJLNGSA-N 1 2 477.446 5.877 50 0 JKAALO CC[C@@H](C(=O)N1CCN(c2nc(C)[nH+]c(C)c2Cc2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000033703459 521822647 /nfs/dbraw/zinc/82/26/47/521822647.db2.gz UJCGDFXXGSMKEM-XMMPIXPASA-N 1 2 463.025 5.180 50 0 JKAALO COc1c2c(cc3c1[C@@H](CC(=O)c1ccc(-c4ccc(Br)cc4)o1)[N@H+](C)CC3)OCO2 ZINC000020412209 521888889 /nfs/dbraw/zinc/88/88/89/521888889.db2.gz BOAOZWWUEFAFIG-QGZVFWFLSA-N 1 2 484.346 5.248 50 0 biogenic JKAALO COc1c2c(cc3c1[C@@H](CC(=O)c1ccc(-c4ccc(Br)cc4)o1)[N@@H+](C)CC3)OCO2 ZINC000020412209 521888898 /nfs/dbraw/zinc/88/88/98/521888898.db2.gz BOAOZWWUEFAFIG-QGZVFWFLSA-N 1 2 484.346 5.248 50 0 biogenic JKAALO COC(=O)c1ccc(CO[C@H](C[NH+]2CCN(C(=O)C3CCCCC3)CC2)c2ccc(Cl)cc2)cc1 ZINC000022670754 522043774 /nfs/dbraw/zinc/04/37/74/522043774.db2.gz APKBJGMTVWOXOE-AREMUKBSSA-N 1 2 499.051 5.109 50 0 JKAALO COc1cc(C(=O)Nc2ccc3[nH+]c(N4CCC(C)CC4)cc(C)c3c2)ccc1Br ZINC000004757612 522157823 /nfs/dbraw/zinc/15/78/23/522157823.db2.gz WABXKMVXMGAGJI-UHFFFAOYSA-N 1 2 468.395 5.803 50 0 JKAALO COc1cc(C)c(C[N@H+](C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)cc1C ZINC000014976067 522191889 /nfs/dbraw/zinc/19/18/89/522191889.db2.gz WNJDQGPKEFJGGP-UHFFFAOYSA-N 1 2 494.064 5.865 50 0 JKAALO COc1cc(C)c(C[N@@H+](C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)cc1C ZINC000014976067 522191899 /nfs/dbraw/zinc/19/18/99/522191899.db2.gz WNJDQGPKEFJGGP-UHFFFAOYSA-N 1 2 494.064 5.865 50 0 JKAALO CCc1[nH+]c(C)nc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c1Cc1ccccc1 ZINC000033862979 522240673 /nfs/dbraw/zinc/24/06/73/522240673.db2.gz FVVROXBWKVSPPN-UHFFFAOYSA-N 1 2 469.416 5.207 50 0 JKAALO CCc1nn(-c2ccc(F)cc2)c(Oc2ccccc2)c1C[N@@H+](Cc1ccco1)C[C@@H](O)CC ZINC000036303403 522637453 /nfs/dbraw/zinc/63/74/53/522637453.db2.gz MQXZJKFQMPBMNZ-QFIPXVFZSA-N 1 2 463.553 5.732 50 0 JKAALO CCc1nn(-c2ccc(F)cc2)c(Oc2ccccc2)c1C[N@H+](Cc1ccco1)C[C@@H](O)CC ZINC000036303403 522637460 /nfs/dbraw/zinc/63/74/60/522637460.db2.gz MQXZJKFQMPBMNZ-QFIPXVFZSA-N 1 2 463.553 5.732 50 0 JKAALO CC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC ZINC000036304394 522807829 /nfs/dbraw/zinc/80/78/29/522807829.db2.gz XSAYZVBWKILLQQ-QFIPXVFZSA-N 1 2 461.562 5.348 50 0 JKAALO CC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC ZINC000036304394 522807840 /nfs/dbraw/zinc/80/78/40/522807840.db2.gz XSAYZVBWKILLQQ-QFIPXVFZSA-N 1 2 461.562 5.348 50 0 JKAALO COCc1ccc(C[N@@H+]2CCOc3ccc([C@@H](O)C(c4ccccc4)c4ccccc4)cc3C2)o1 ZINC000014993569 522976030 /nfs/dbraw/zinc/97/60/30/522976030.db2.gz ZVEIQIWFIVFWHL-SSEXGKCCSA-N 1 2 469.581 5.686 50 0 JKAALO COCc1ccc(C[N@H+]2CCOc3ccc([C@@H](O)C(c4ccccc4)c4ccccc4)cc3C2)o1 ZINC000014993569 522976033 /nfs/dbraw/zinc/97/60/33/522976033.db2.gz ZVEIQIWFIVFWHL-SSEXGKCCSA-N 1 2 469.581 5.686 50 0 JKAALO COc1cc2c(cc1C[N@@H+]1CCOc3c(O)cc(-c4cccnc4)cc3C1)oc(C)c2-c1ccccc1 ZINC000014988237 522998273 /nfs/dbraw/zinc/99/82/73/522998273.db2.gz HHWPNFZIWFPIAV-UHFFFAOYSA-N 1 2 492.575 6.579 50 0 JKAALO COc1cc2c(cc1C[N@H+]1CCOc3c(O)cc(-c4cccnc4)cc3C1)oc(C)c2-c1ccccc1 ZINC000014988237 522998281 /nfs/dbraw/zinc/99/82/81/522998281.db2.gz HHWPNFZIWFPIAV-UHFFFAOYSA-N 1 2 492.575 6.579 50 0 JKAALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccc(N(C)C)cc3)cc1)=[NH+]CC2 ZINC000033619081 523021850 /nfs/dbraw/zinc/02/18/50/523021850.db2.gz OIFUTEDHTGWRLQ-UHFFFAOYSA-N 1 2 458.562 5.002 50 0 JKAALO COc1ccc(-c2csc(NC(=O)c3cccc(OCc4cn5cccc(C)c5[nH+]4)c3)n2)cc1F ZINC000012519954 523171276 /nfs/dbraw/zinc/17/12/76/523171276.db2.gz YHHQYGSKWIJVTB-UHFFFAOYSA-N 1 2 488.544 5.745 50 0 JKAALO CCn1c(CCc2ccc(NC(=O)CCCN3C(=O)COc4ccc(C)cc43)cc2)[nH+]c2ccccc21 ZINC000045901804 523181816 /nfs/dbraw/zinc/18/18/16/523181816.db2.gz RPDCLIDLHJSFDC-UHFFFAOYSA-N 1 2 496.611 5.294 50 0 JKAALO CCn1c(CCc2ccc(NC(=O)CCc3nc(-c4ccc(C)cc4)no3)cc2)[nH+]c2ccccc21 ZINC000033252622 523182109 /nfs/dbraw/zinc/18/21/09/523182109.db2.gz 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JKAALO COCC[N@H+](Cc1ccc(C(O)(c2cccs2)c2cccs2)o1)Cc1ccccc1OC ZINC000036167788 523746854 /nfs/dbraw/zinc/74/68/54/523746854.db2.gz GNNLBZGRTMAQIS-UHFFFAOYSA-N 1 2 469.628 5.344 50 0 JKAALO COCC[N@@H+](Cc1ccc(C(O)(c2cccs2)c2cccs2)o1)Cc1ccccc1OC ZINC000036167788 523746863 /nfs/dbraw/zinc/74/68/63/523746863.db2.gz GNNLBZGRTMAQIS-UHFFFAOYSA-N 1 2 469.628 5.344 50 0 JKAALO COC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(-c3ccccc3)nc3ccccc32)C[N@@H+]1Cc1cc(C)ccc1C ZINC000014982452 523763132 /nfs/dbraw/zinc/76/31/32/523763132.db2.gz CULGQLMJFSTDFJ-GIGWZHCTSA-N 1 2 493.607 5.065 50 0 JKAALO COC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(-c3ccccc3)nc3ccccc32)C[N@H+]1Cc1cc(C)ccc1C ZINC000014982452 523763137 /nfs/dbraw/zinc/76/31/37/523763137.db2.gz CULGQLMJFSTDFJ-GIGWZHCTSA-N 1 2 493.607 5.065 50 0 JKAALO CC[C@H](C(=O)N1CCN(c2nc(C)[nH+]c(C)c2Cc2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000033703457 523763884 /nfs/dbraw/zinc/76/38/84/523763884.db2.gz UJCGDFXXGSMKEM-DEOSSOPVSA-N 1 2 463.025 5.180 50 0 JKAALO CCc1cc(N(C)C2CCCCC2)nc(SCc2ccc(C(=O)NCc3cccnc3)cc2)[nH+]1 ZINC000036028433 523787762 /nfs/dbraw/zinc/78/77/62/523787762.db2.gz GIRCSNFFXRODRO-UHFFFAOYSA-N 1 2 475.662 5.425 50 0 JKAALO CCc1cc([C@H](Nc2cccc[nH+]2)c2ccc(OC(F)F)cc2)c(NC(=O)c2ccco2)s1 ZINC000038547892 523844262 /nfs/dbraw/zinc/84/42/62/523844262.db2.gz QLKOMSROEXHNOU-OAQYLSRUSA-N 1 2 469.513 6.354 50 0 JKAALO COc1ccc(C[N@H+](C)Cc2nnc(SCc3ccccc3C)n2C[C@@H]2CCCO2)cc1C ZINC000014954785 524009029 /nfs/dbraw/zinc/00/90/29/524009029.db2.gz RVCRVVHUWHUCJT-QHCPKHFHSA-N 1 2 466.651 5.007 50 0 JKAALO COc1ccc(C[N@@H+](C)Cc2nnc(SCc3ccccc3C)n2C[C@@H]2CCCO2)cc1C ZINC000014954785 524009034 /nfs/dbraw/zinc/00/90/34/524009034.db2.gz RVCRVVHUWHUCJT-QHCPKHFHSA-N 1 2 466.651 5.007 50 0 JKAALO Cc1ccc(C)c(C[N@@H+](Cc2nc(C(=O)NCCc3ccccn3)co2)[C@@H](C)c2ccccc2)c1 ZINC000036073410 524097216 /nfs/dbraw/zinc/09/72/16/524097216.db2.gz JSFZSDOJXMBMLA-QHCPKHFHSA-N 1 2 468.601 5.422 50 0 JKAALO 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ZINC000014995489 524398899 /nfs/dbraw/zinc/39/88/99/524398899.db2.gz ZSKCQMYGJVBSSO-UHFFFAOYSA-N 1 2 456.040 5.610 50 0 JKAALO Cc1ccc(C[N@H+](C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)s1 ZINC000014995489 524398905 /nfs/dbraw/zinc/39/89/05/524398905.db2.gz ZSKCQMYGJVBSSO-UHFFFAOYSA-N 1 2 456.040 5.610 50 0 JKAALO COc1ccccc1C[N@H+](CCc1c[nH]c2ccccc12)Cc1nc(C(=O)NCc2ccccc2)co1 ZINC000036072576 524439141 /nfs/dbraw/zinc/43/91/41/524439141.db2.gz PRZGFSSURRWVQJ-UHFFFAOYSA-N 1 2 494.595 5.339 50 0 JKAALO COc1ccccc1C[N@@H+](CCc1c[nH]c2ccccc12)Cc1nc(C(=O)NCc2ccccc2)co1 ZINC000036072576 524439153 /nfs/dbraw/zinc/43/91/53/524439153.db2.gz PRZGFSSURRWVQJ-UHFFFAOYSA-N 1 2 494.595 5.339 50 0 JKAALO COc1ccccc1CNC(=O)c1ccc2cc[nH+]c(N3CCN(c4ccc(Cl)cc4)CC3)c2c1 ZINC000065002138 524484172 /nfs/dbraw/zinc/48/41/72/524484172.db2.gz PFOUJGCYTMHZAV-UHFFFAOYSA-N 1 2 487.003 5.153 50 0 JKAALO Cc1ccc(Cn2cc([C@H](CC(=O)NCC[NH+]3CCOCC3)c3ccc(F)cc3)c3ccccc32)cc1 ZINC000033546223 524771793 /nfs/dbraw/zinc/77/17/93/524771793.db2.gz DEMNOPNKCRDGFG-MUUNZHRXSA-N 1 2 499.630 5.108 50 0 JKAALO COc1ccc(OC)c(-c2[nH+]c3c(OCc4ccccc4)cccn3c2NCc2ccccc2)c1 ZINC000033375329 524796735 /nfs/dbraw/zinc/79/67/35/524796735.db2.gz BDYKGAORLKVBAU-UHFFFAOYSA-N 1 2 465.553 6.210 50 0 JKAALO Cc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2cccc3ccccc32)c(C)c1 ZINC000012447078 525021847 /nfs/dbraw/zinc/02/18/47/525021847.db2.gz HQQGLFFPKDEFIA-MUUNZHRXSA-N 1 2 458.565 6.734 50 0 JKAALO Cc1cc(N2CCC(C)CC2)[nH+]c2ccc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)cc12 ZINC000004757665 525053995 /nfs/dbraw/zinc/05/39/95/525053995.db2.gz RAXVNKSSKZJLMR-KRWDZBQOSA-N 1 2 472.416 6.492 50 0 JKAALO Cc1ccccc1C[N@H+](Cc1ccco1)Cc1ccc(C(O)(c2cccc(F)c2)c2cccc(F)c2)o1 ZINC000036203174 525133039 /nfs/dbraw/zinc/13/30/39/525133039.db2.gz ACSMQLDTUSVRRX-UHFFFAOYSA-N 1 2 499.557 6.946 50 0 JKAALO Cc1ccccc1C[N@@H+](Cc1ccco1)Cc1ccc(C(O)(c2cccc(F)c2)c2cccc(F)c2)o1 ZINC000036203174 525133050 /nfs/dbraw/zinc/13/30/50/525133050.db2.gz ACSMQLDTUSVRRX-UHFFFAOYSA-N 1 2 499.557 6.946 50 0 JKAALO COc1ccc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3[nH+]c4ccccc4n32)c(OC)c1OC ZINC000004768012 525385396 /nfs/dbraw/zinc/38/53/96/525385396.db2.gz IUDNXIOHFCHDIZ-VWLOTQADSA-N 1 2 498.583 5.607 50 0 JKAALO Cc1[nH]c(-c2ccc(C)c(C)c2)cc1C(=O)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000033139657 525400391 /nfs/dbraw/zinc/40/03/91/525400391.db2.gz GFKFHSCNTRRTII-UHFFFAOYSA-N 1 2 451.998 5.097 50 0 JKAALO COc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2F)N2NC=NC2=[NH+]3)cc1 ZINC000002917968 525433155 /nfs/dbraw/zinc/43/31/55/525433155.db2.gz GGMAETSCDLVVKD-BJKOFHAPSA-N 1 2 460.896 5.292 50 0 JKAALO Cc1[nH]c2ccccc2c1C(=O)CN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000020444509 525433295 /nfs/dbraw/zinc/43/32/95/525433295.db2.gz MSYHDGMHUCEXDM-MUUNZHRXSA-N 1 2 458.005 5.720 50 0 JKAALO Cc1ccc(S(=O)(=O)N(c2ccccc2)C2CC[NH+](Cc3ccc(F)cc3F)CC2)cc1 ZINC000037587781 525514439 /nfs/dbraw/zinc/51/44/39/525514439.db2.gz PXYPOJUINHNIJP-UHFFFAOYSA-N 1 2 456.558 5.133 50 0 JKAALO COc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)c3ccc(C)s3)c(N3CCCC3)[nH+]c2c1 ZINC000014996279 525627993 /nfs/dbraw/zinc/62/79/93/525627993.db2.gz HFQLKRYUAKOJHG-JOCHJYFZSA-N 1 2 465.619 5.035 50 0 JKAALO Cc1c(C(=O)Nc2cccc(Cl)c2C)sc2nc(C)nc(N3CCN(c4cccc[nH+]4)CC3)c12 ZINC000002911807 525658889 /nfs/dbraw/zinc/65/88/89/525658889.db2.gz DRLOSGYDUYZOFU-UHFFFAOYSA-N 1 2 493.036 5.244 50 0 JKAALO COc1cccc(-c2cc3c(c(OC)c2)OCC[N@H+](Cc2ccccc2C(F)(F)F)C3)c1OC ZINC000014990251 525712091 /nfs/dbraw/zinc/71/20/91/525712091.db2.gz BBLAXKJTQSWEOB-UHFFFAOYSA-N 1 2 473.491 5.793 50 0 JKAALO COc1cccc(-c2cc3c(c(OC)c2)OCC[N@@H+](Cc2ccccc2C(F)(F)F)C3)c1OC ZINC000014990251 525712103 /nfs/dbraw/zinc/71/21/03/525712103.db2.gz BBLAXKJTQSWEOB-UHFFFAOYSA-N 1 2 473.491 5.793 50 0 JKAALO COc1cccc(-n2c(C[N@H+](C)Cc3cccs3)nnc2SCc2cccc(Cl)c2)c1 ZINC000012456885 525746879 /nfs/dbraw/zinc/74/68/79/525746879.db2.gz RMSZYKIBAZWJLM-UHFFFAOYSA-N 1 2 471.051 5.915 50 0 JKAALO COc1cccc(-n2c(C[N@@H+](C)Cc3cccs3)nnc2SCc2cccc(Cl)c2)c1 ZINC000012456885 525746886 /nfs/dbraw/zinc/74/68/86/525746886.db2.gz RMSZYKIBAZWJLM-UHFFFAOYSA-N 1 2 471.051 5.915 50 0 JKAALO Cc1ccsc1C[N@@H+](C)Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1 ZINC000014981150 525839081 /nfs/dbraw/zinc/83/90/81/525839081.db2.gz GLTJYMUZPXKPQJ-UHFFFAOYSA-N 1 2 456.040 5.610 50 0 JKAALO Cc1ccsc1C[N@H+](C)Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1 ZINC000014981150 525839089 /nfs/dbraw/zinc/83/90/89/525839089.db2.gz GLTJYMUZPXKPQJ-UHFFFAOYSA-N 1 2 456.040 5.610 50 0 JKAALO COc1cccc(C[N@H+](C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)c1 ZINC000014993082 525918456 /nfs/dbraw/zinc/91/84/56/525918456.db2.gz VMLVAWQCGZIVBO-UHFFFAOYSA-N 1 2 466.010 5.249 50 0 JKAALO COc1cccc(C[N@@H+](C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)c1 ZINC000014993082 525918462 /nfs/dbraw/zinc/91/84/62/525918462.db2.gz VMLVAWQCGZIVBO-UHFFFAOYSA-N 1 2 466.010 5.249 50 0 JKAALO Cc1ccc(C(=O)N(Cc2ccco2)Cc2cc3cc4c(cc3[nH+]c2N2CCOCC2)CCC4)cc1 ZINC000014888655 526077472 /nfs/dbraw/zinc/07/74/72/526077472.db2.gz FOQUCFAZAHCQPI-UHFFFAOYSA-N 1 2 481.596 5.304 50 0 JKAALO CSc1cccc(NC(=O)N2CCN(c3[nH+]c4ccccc4n3Cc3ccccc3)CC2)c1 ZINC000033106604 526121698 /nfs/dbraw/zinc/12/16/98/526121698.db2.gz JSHFDCCZOHFPQH-UHFFFAOYSA-N 1 2 457.603 5.161 50 0 JKAALO O=C(NCC[NH+]1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1)c1ccc(-c2ccccc2)cc1 ZINC000016246870 526313118 /nfs/dbraw/zinc/31/31/18/526313118.db2.gz KGPMOXFCFGHPTQ-UHFFFAOYSA-N 1 2 489.619 5.208 50 0 JKAALO Fc1cccc(C[N@@H+]2CCOc3c(cc(-c4nc5ccccc5s4)cc3O[C@H]3CCOC3)C2)c1 ZINC000014991773 526386785 /nfs/dbraw/zinc/38/67/85/526386785.db2.gz ALQDAMZWMPBDID-QFIPXVFZSA-N 1 2 476.573 5.665 50 0 JKAALO Fc1cccc(C[N@H+]2CCOc3c(cc(-c4nc5ccccc5s4)cc3O[C@H]3CCOC3)C2)c1 ZINC000014991773 526386791 /nfs/dbraw/zinc/38/67/91/526386791.db2.gz ALQDAMZWMPBDID-QFIPXVFZSA-N 1 2 476.573 5.665 50 0 JKAALO Fc1ccccc1N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(Cl)cn32)CC1 ZINC000020366652 526414099 /nfs/dbraw/zinc/41/40/99/526414099.db2.gz RWUKHRWLUVQUMP-UHFFFAOYSA-N 1 2 455.364 5.769 50 0 JKAALO Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N[C@H](c1[nH+]ccn1C)c1ccc(Cl)cc1 ZINC000022749902 526573906 /nfs/dbraw/zinc/57/39/06/526573906.db2.gz DHVPRKJHXNPHFA-SFHVURJKSA-N 1 2 457.386 5.678 50 0 JKAALO Cc1[nH]c(-c2cccc(NC(=O)[C@@H]3CCCN3C(=O)c3cc(Cl)cc(Cl)c3)c2)[nH+]c1C ZINC000048361994 526590685 /nfs/dbraw/zinc/59/06/85/526590685.db2.gz QHPIZQJPYUUCJZ-FQEVSTJZSA-N 1 2 457.361 5.244 50 0 JKAALO O=C(NCc1ccc(F)cc1Cl)c1ccc2cc[nH+]c(N3CCN(c4ccc(F)cc4)CC3)c2c1 ZINC000065002289 526675823 /nfs/dbraw/zinc/67/58/23/526675823.db2.gz VCBTUDFGXGNAQL-UHFFFAOYSA-N 1 2 492.957 5.423 50 0 JKAALO O=C(NCc1cccc(Cl)c1)c1ccc2cc[nH+]c(N3CCN(c4ccccc4)CC3)c2c1 ZINC000065002435 526715693 /nfs/dbraw/zinc/71/56/93/526715693.db2.gz CGTKLUHBHYHURH-UHFFFAOYSA-N 1 2 456.977 5.145 50 0 JKAALO Cc1oc(-c2ccc(C)cc2)nc1CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccc(Cl)cc1)CC2 ZINC000033287183 526731406 /nfs/dbraw/zinc/73/14/06/526731406.db2.gz QLKGIDBYTLVUCG-UHFFFAOYSA-N 1 2 493.032 5.958 50 0 JKAALO Cc1oc(-c2ccc(C)cc2)nc1CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccc(Cl)cc1)CC2 ZINC000033287183 526731410 /nfs/dbraw/zinc/73/14/10/526731410.db2.gz QLKGIDBYTLVUCG-UHFFFAOYSA-N 1 2 493.032 5.958 50 0 JKAALO Cc1oc(-c2ccc(Cl)cc2)nc1CN1CC[NH+](Cc2cc(=O)oc3cc(C)ccc23)CC1 ZINC000022752834 526731509 /nfs/dbraw/zinc/73/15/09/526731509.db2.gz GDASLVDUBPNSGW-UHFFFAOYSA-N 1 2 463.965 5.036 50 0 biogenic,in-vitro JKAALO Cc1oc(-c2ccc(Cl)cc2)nc1C[NH+]1CCN(Cc2cc(=O)oc3cc(C)ccc23)CC1 ZINC000022752834 526731516 /nfs/dbraw/zinc/73/15/16/526731516.db2.gz GDASLVDUBPNSGW-UHFFFAOYSA-N 1 2 463.965 5.036 50 0 biogenic,in-vitro JKAALO Cc1oc(-c2cccc(Cl)c2)nc1CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccc(F)cc1)CC2 ZINC000033287178 526733861 /nfs/dbraw/zinc/73/38/61/526733861.db2.gz UTCUDNDIHSCWTE-UHFFFAOYSA-N 1 2 496.995 5.789 50 0 JKAALO Cc1oc(-c2cccc(Cl)c2)nc1CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000033287178 526733869 /nfs/dbraw/zinc/73/38/69/526733869.db2.gz UTCUDNDIHSCWTE-UHFFFAOYSA-N 1 2 496.995 5.789 50 0 JKAALO Cc1oc(-c2ccccc2)nc1CSc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccc(F)cc1)CC2 ZINC000033287180 526742050 /nfs/dbraw/zinc/74/20/50/526742050.db2.gz RRNLXQQPTJSJLW-UHFFFAOYSA-N 1 2 462.550 5.135 50 0 JKAALO Cc1oc(-c2ccccc2)nc1CSc1nc2c(c(=O)[nH]1)C[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000033287180 526742057 /nfs/dbraw/zinc/74/20/57/526742057.db2.gz RRNLXQQPTJSJLW-UHFFFAOYSA-N 1 2 462.550 5.135 50 0 JKAALO O=C(NCc1ccccc1F)c1ccc2cc[nH+]c(N3CCN(c4ccc(Cl)cc4)CC3)c2c1 ZINC000065002175 526752383 /nfs/dbraw/zinc/75/23/83/526752383.db2.gz HKJWWMSCLUSJND-UHFFFAOYSA-N 1 2 474.967 5.284 50 0 JKAALO O=C(NCc1cccnc1-n1cc[nH+]c1)c1ccc(CSc2nc3ccccc3s2)cc1 ZINC000012520493 526771469 /nfs/dbraw/zinc/77/14/69/526771469.db2.gz APCPLYVQJFTWQS-UHFFFAOYSA-N 1 2 457.584 5.099 50 0 JKAALO O=C(c1ccccn1)N([C@H](Cc1ccccc1)C1CC[NH+](Cc2c(F)ccc(F)c2F)CC1)C1CC1 ZINC000012206461 526813647 /nfs/dbraw/zinc/81/36/47/526813647.db2.gz FMPMJVGRKQLTKW-HHHXNRCGSA-N 1 2 493.573 5.627 50 0 JKAALO NC(=O)c1c(NC(=O)CCSc2ccc(Cl)cc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000022808261 527019775 /nfs/dbraw/zinc/01/97/75/527019775.db2.gz ROALCORZYYATJS-UHFFFAOYSA-N 1 2 486.062 5.180 50 0 JKAALO NC(=O)c1c(NC(=O)CCSc2ccc(Cl)cc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000022808261 527019777 /nfs/dbraw/zinc/01/97/77/527019777.db2.gz ROALCORZYYATJS-UHFFFAOYSA-N 1 2 486.062 5.180 50 0 JKAALO O=C1C[C@@H](N2CC[NH+]([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)C(=O)N1c1cccc(Cl)c1 ZINC000022780691 527020155 /nfs/dbraw/zinc/02/01/55/527020155.db2.gz XYSSWJJXZFNWDV-RSXGOPAZSA-N 1 2 494.422 5.033 50 0 JKAALO O=C(Nc1c2ccccc2oc1C(=O)N1CC[NH+](Cc2ccccc2)CC1)c1cccc(Cl)c1 ZINC000020464650 527094410 /nfs/dbraw/zinc/09/44/10/527094410.db2.gz YOONSNYUASMMEV-UHFFFAOYSA-N 1 2 473.960 5.297 50 0 JKAALO Cc1[nH]c2ccc(NC(=O)CSc3nnc(-c4cc5ccccc5o4)n3-c3ccc(C)cc3)cc2[nH+]1 ZINC000033271209 527140855 /nfs/dbraw/zinc/14/08/55/527140855.db2.gz ZOICPPKRSLCQIM-UHFFFAOYSA-N 1 2 494.580 5.904 50 0 JKAALO O=C(Nc1cccc(C(F)(F)F)c1)N1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2)CC1 ZINC000033106594 527331038 /nfs/dbraw/zinc/33/10/38/527331038.db2.gz MKGOMTLPZOEQCV-UHFFFAOYSA-N 1 2 479.506 5.458 50 0 JKAALO O=C(Nc1cccc(CCc2[nH]c3ccccc3[nH+]2)c1)c1cc(-c2ccncc2)nc2ccccc21 ZINC000021886258 527337332 /nfs/dbraw/zinc/33/73/32/527337332.db2.gz KAEWVJQIXBPYIS-UHFFFAOYSA-N 1 2 469.548 6.211 50 0 JKAALO O=C(Nc1ccccc1Br)N1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2)CC1 ZINC000033106574 527406678 /nfs/dbraw/zinc/40/66/78/527406678.db2.gz BEGZWXXODQJSQN-UHFFFAOYSA-N 1 2 490.405 5.201 50 0 JKAALO OC(c1ccc(C[NH+](Cc2ccco2)Cc2ccco2)o1)(c1cccs1)c1cccs1 ZINC000036154711 527503278 /nfs/dbraw/zinc/50/32/78/527503278.db2.gz OTIGGNFCCUYHGF-UHFFFAOYSA-N 1 2 451.569 6.075 50 0 JKAALO O=C(Nc1sc2c(c1[C@@H](Nc1cccc[nH+]1)c1ccc3c(c1)OCO3)CCCC2)c1ccccc1 ZINC000035476877 527541977 /nfs/dbraw/zinc/54/19/77/527541977.db2.gz RDRVKBAHAMAPJW-SANMLTNESA-N 1 2 483.593 6.204 50 0 JKAALO Cc1nn(-c2ccccc2)c(Oc2ccccc2)c1C[N@@H+](Cc1ccco1)C[C@@H](O)COC(C)C ZINC000036308333 527551096 /nfs/dbraw/zinc/55/10/96/527551096.db2.gz RMJVEQZLMADZKH-XMMPIXPASA-N 1 2 475.589 5.354 50 0 JKAALO Cc1nn(-c2ccccc2)c(Oc2ccccc2)c1C[N@H+](Cc1ccco1)C[C@@H](O)COC(C)C ZINC000036308333 527551100 /nfs/dbraw/zinc/55/11/00/527551100.db2.gz RMJVEQZLMADZKH-XMMPIXPASA-N 1 2 475.589 5.354 50 0 JKAALO O=C(NCC1CC1)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(C(F)(F)F)cc2)n1 ZINC000036072181 527597958 /nfs/dbraw/zinc/59/79/58/527597958.db2.gz TWNUIXWQVANZNN-UHFFFAOYSA-N 1 2 496.533 5.559 50 0 JKAALO O=C(NCC1CC1)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(C(F)(F)F)cc2)n1 ZINC000036072181 527597965 /nfs/dbraw/zinc/59/79/65/527597965.db2.gz TWNUIXWQVANZNN-UHFFFAOYSA-N 1 2 496.533 5.559 50 0 JKAALO Cc1nn(C)cc1C[N@@H+]1CCOc2c(cc(-c3csc4ccccc34)cc2O[C@@H]2CCOC2)C1 ZINC000014976830 527692430 /nfs/dbraw/zinc/69/24/30/527692430.db2.gz WEUQOUGUKMARNA-JOCHJYFZSA-N 1 2 475.614 5.173 50 0 JKAALO Cc1nn(C)cc1C[N@H+]1CCOc2c(cc(-c3csc4ccccc34)cc2O[C@@H]2CCOC2)C1 ZINC000014976830 527692431 /nfs/dbraw/zinc/69/24/31/527692431.db2.gz WEUQOUGUKMARNA-JOCHJYFZSA-N 1 2 475.614 5.173 50 0 JKAALO CCc1[nH+]c(C2CC2)nc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1Cc1cc(C)ccc1C ZINC000096317329 536127516 /nfs/dbraw/zinc/12/75/16/536127516.db2.gz VMOJFMWZLMNTIZ-UHFFFAOYSA-N 1 2 472.608 5.226 50 0 JKAALO COc1ccc2c(c1)sc1nc(-c3ccccc3)c(C[NH+]3CCN(C(=O)c4cccs4)CC3)n21 ZINC000096278386 537020625 /nfs/dbraw/zinc/02/06/25/537020625.db2.gz AFASEZBDOYLAMG-UHFFFAOYSA-N 1 2 488.638 5.244 50 0 JKAALO COc1cccc(-c2nc3ccc(-c4cccc(C)c4)cn3c2C[NH+]2CCN(C(=O)C3CCC3)CC2)c1 ZINC000096294426 537068768 /nfs/dbraw/zinc/06/87/68/537068768.db2.gz OYCJXNXGDDDSGF-UHFFFAOYSA-N 1 2 494.639 5.430 50 0 JKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)c3ccc(Cl)cc3)c2cc1OC ZINC000000645832 553727024 /nfs/dbraw/zinc/72/70/24/553727024.db2.gz IRQXPOVVHIHOFA-UHFFFAOYSA-N 1 2 492.959 5.766 50 0 biogenic JKAALO CCc1[nH+]c(C)nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c1Cc1ccc(Cl)cc1 ZINC000000697329 553760411 /nfs/dbraw/zinc/76/04/11/553760411.db2.gz LBBVUJAVBBSLOQ-UHFFFAOYSA-N 1 2 469.416 5.207 50 0 JKAALO CCOC(=O)c1cnc2c(cccc2C(F)(F)F)c1Nc1ccc([NH+]2CCC(C)CC2)cc1 ZINC000001809206 553992324 /nfs/dbraw/zinc/99/23/24/553992324.db2.gz XTOHFMOHUASCKJ-UHFFFAOYSA-N 1 2 457.496 6.410 50 0 JKAALO Clc1ccc(-c2nc(Cc3[nH+]c(-c4ccc(Cl)cc4)n4ccccc34)c3ccccn32)cc1 ZINC000002106659 554046671 /nfs/dbraw/zinc/04/66/71/554046671.db2.gz RWYGZUHAHUNOML-UHFFFAOYSA-N 1 2 469.375 7.214 50 0 JKAALO COc1ccccc1[C@H]1N(c2ccc(Cl)cc2)N=C(C(C)=O)N1c1ccc([NH+]2CCCC2)cc1 ZINC000002177876 554078139 /nfs/dbraw/zinc/07/81/39/554078139.db2.gz PGHLIMUYUSXGAJ-HHHXNRCGSA-N 1 2 474.992 5.877 50 0 JKAALO c1ccc(C2=[NH+]C3(CC3)C(c3ccccc3)=C(c3ccccc3)C(c3ccccc3)=C2c2ccccc2)cc1 ZINC000002184581 554081927 /nfs/dbraw/zinc/08/19/27/554081927.db2.gz FWSNMNMPHSOLDB-UHFFFAOYSA-N 1 2 499.657 9.244 50 0 JKAALO COc1ccc(C[NH+]2CCN(c3cc(C(C)(C)C)nc4c(-c5ccccc5)cnn43)CC2)cc1F ZINC000002231367 554105328 /nfs/dbraw/zinc/10/53/28/554105328.db2.gz BNIXYSVESLEGOJ-UHFFFAOYSA-N 1 2 473.596 5.164 50 0 JKAALO Clc1ccc2c(c1)C1=C([C@H](c3ccc(Br)cc3)O2)[C@@H](c2cccs2)N2NC=NC2=[NH+]1 ZINC000002245288 554111137 /nfs/dbraw/zinc/11/11/37/554111137.db2.gz NHTDUBIZKDIOPE-RTWAWAEBSA-N 1 2 497.805 5.968 50 0 JKAALO Fc1ccccc1[C@H]1C2=C([NH+]=C3N=CNN31)c1cc(Cl)ccc1O[C@@H]2c1ccccc1Cl ZINC000002246907 554111830 /nfs/dbraw/zinc/11/18/30/554111830.db2.gz KSMMVGDQKVNGEL-XZOQPEGZSA-N 1 2 465.315 5.937 50 0 JKAALO Brc1cccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2cccs2)N2NC=NC2=[NH+]3)c1 ZINC000002248127 554113030 /nfs/dbraw/zinc/11/30/30/554113030.db2.gz XCVKXVVMXAXMSJ-NHCUHLMSSA-N 1 2 463.360 5.315 50 0 JKAALO Fc1ccccc1[C@H]1C2=C([NH+]=C3N=CNN31)c1ccccc1O[C@@H]2c1ccc(Br)cc1 ZINC000002251837 554115793 /nfs/dbraw/zinc/11/57/93/554115793.db2.gz OARBYCMFWJCPDM-XZOQPEGZSA-N 1 2 475.321 5.392 50 0 JKAALO COc1ccccc1-n1c[nH+]c2cc(Nc3nnc(-c4ccc(C)cc4)c4ccccc34)ccc21 ZINC000002291267 554135188 /nfs/dbraw/zinc/13/51/88/554135188.db2.gz KYNVCCOJMVUBPY-UHFFFAOYSA-N 1 2 457.537 6.696 50 0 JKAALO Cc1cc(Br)ccc1NC(=O)CSc1[nH+]cnc2c1cnn2-c1ccc(Cl)cc1 ZINC000002450436 554217939 /nfs/dbraw/zinc/21/79/39/554217939.db2.gz KEKIMEAPDMXSNB-UHFFFAOYSA-N 1 2 488.798 5.271 50 0 JKAALO O=C(NCc1ccccc1)c1cccc(Oc2nc(C[NH+]3CCCCC3)nc3sc4c(c32)CCC4)c1 ZINC000002646307 554263584 /nfs/dbraw/zinc/26/35/84/554263584.db2.gz WEOXLLHSZGATID-UHFFFAOYSA-N 1 2 498.652 5.888 50 0 JKAALO C[C@@H](c1nnc(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)n1Cc1ccccc1)[NH+](C)C ZINC000002651632 554267531 /nfs/dbraw/zinc/26/75/31/554267531.db2.gz ZWCYBRIRNSSZGE-AWEZNQCLSA-N 1 2 497.974 5.352 50 0 JKAALO CC[C@H](c1nnc(SCC(=O)Nc2nc(C)c(Cl)cc2Cl)n1Cc1ccccc1)[NH+](C)C ZINC000002660182 554274073 /nfs/dbraw/zinc/27/40/73/554274073.db2.gz VEUFPCSAJIDDBR-GOSISDBHSA-N 1 2 493.464 5.080 50 0 JKAALO CCCCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1[C@H](CC)[NH+](C)C ZINC000002663342 554276519 /nfs/dbraw/zinc/27/65/19/554276519.db2.gz YAMLUCXCQZKBTJ-INIZCTEOSA-N 1 2 477.984 5.494 50 0 JKAALO CCC[N@H+](CC(=O)Nc1ccc(C)cc1Br)CC(=O)Nc1cc(Cl)ccc1Cl ZINC000002664246 554277115 /nfs/dbraw/zinc/27/71/15/554277115.db2.gz BUFKOHNCBADDDZ-UHFFFAOYSA-N 1 2 487.225 5.354 50 0 JKAALO CCC[N@@H+](CC(=O)Nc1ccc(C)cc1Br)CC(=O)Nc1cc(Cl)ccc1Cl ZINC000002664246 554277116 /nfs/dbraw/zinc/27/71/16/554277116.db2.gz BUFKOHNCBADDDZ-UHFFFAOYSA-N 1 2 487.225 5.354 50 0 JKAALO C[C@@H](c1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000002664370 554277369 /nfs/dbraw/zinc/27/73/69/554277369.db2.gz BGSHDDGNJLTPJP-LBPRGKRZSA-N 1 2 468.385 5.067 50 0 JKAALO CCOc1ccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(C(F)(F)F)c2)cc1 ZINC000002714160 554299673 /nfs/dbraw/zinc/29/96/73/554299673.db2.gz AORSZIYCJIFNPT-UHFFFAOYSA-N 1 2 474.486 7.249 50 0 JKAALO COc1ccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)cc1OC ZINC000002714417 554300066 /nfs/dbraw/zinc/30/00/66/554300066.db2.gz SVQQKMKLPUWYPW-UHFFFAOYSA-N 1 2 456.933 6.502 50 0 JKAALO CC(C)c1ccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(C(F)(F)F)c2)cc1 ZINC000002714841 554300508 /nfs/dbraw/zinc/30/05/08/554300508.db2.gz YEMNAJRKQYPYPR-UHFFFAOYSA-N 1 2 472.514 7.973 50 0 JKAALO Cc1ccccc1Nc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1 ZINC000002715097 554300687 /nfs/dbraw/zinc/30/06/87/554300687.db2.gz CDGHHYZIMVYFMZ-UHFFFAOYSA-N 1 2 455.359 6.902 50 0 JKAALO CC1=CC(=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)C=C(C)[NH+]1Cc1ccccc1 ZINC000002996660 554421631 /nfs/dbraw/zinc/42/16/31/554421631.db2.gz OUQIABVMMZMGSZ-UHFFFAOYSA-N 1 2 491.616 5.971 50 0 JKAALO CCCCOc1ccc(C(=O)Nc2cc3nn(-c4ccc([NH+](CC)CC)cc4)nc3cc2C)cc1 ZINC000004122932 554475034 /nfs/dbraw/zinc/47/50/34/554475034.db2.gz AUSVHFHJNNVCMW-UHFFFAOYSA-N 1 2 471.605 6.006 50 0 JKAALO CCCOc1cccc(C(=O)Nc2cc3nn(-c4ccc([NH+](CC)CC)cc4)nc3cc2C)c1 ZINC000004122929 554475113 /nfs/dbraw/zinc/47/51/13/554475113.db2.gz KFVNGISOLBFAEF-UHFFFAOYSA-N 1 2 457.578 5.616 50 0 JKAALO COc1cc([C@@H](Nc2cccc[nH+]2)c2c(C)c(C)sc2NC(=O)c2ccco2)cc(OC)c1OC ZINC000008385104 554568156 /nfs/dbraw/zinc/56/81/56/554568156.db2.gz DQPIGCMFIDWNOK-HSZRJFAPSA-N 1 2 493.585 5.833 50 0 JKAALO CCOc1ccccc1NC(=O)[C@@H]([NH2+]Cc1cc(Cl)c2c(c1)OCCCO2)c1ccccc1 ZINC000008744801 554648034 /nfs/dbraw/zinc/64/80/34/554648034.db2.gz UVEICATVKYRAKZ-DEOSSOPVSA-N 1 2 466.965 5.370 50 0 JKAALO Cc1sc(NC(=O)c2ccco2)c([C@H](Nc2cccc[nH+]2)c2ccc(C(F)(F)F)cc2)c1C ZINC000008763396 554663434 /nfs/dbraw/zinc/66/34/34/554663434.db2.gz BEJQXBHUXJIXPG-OAQYLSRUSA-N 1 2 471.504 6.826 50 0 JKAALO Cc1sc(NC(=O)c2ccco2)c([C@H](Nc2cccc[nH+]2)c2cccc(Br)c2)c1C ZINC000008763398 554663443 /nfs/dbraw/zinc/66/34/43/554663443.db2.gz YLYQPDXLTCRYGH-OAQYLSRUSA-N 1 2 482.403 6.569 50 0 JKAALO CC[N@H+](CC(=O)Nc1c(F)cccc1F)Cc1cn(-c2ccccc2)nc1-c1ccc(OC)cc1 ZINC000008767304 554668062 /nfs/dbraw/zinc/66/80/62/554668062.db2.gz MHOODWMQLFDHSO-UHFFFAOYSA-N 1 2 476.527 5.287 50 0 JKAALO CC[N@@H+](CC(=O)Nc1c(F)cccc1F)Cc1cn(-c2ccccc2)nc1-c1ccc(OC)cc1 ZINC000008767304 554668064 /nfs/dbraw/zinc/66/80/64/554668064.db2.gz MHOODWMQLFDHSO-UHFFFAOYSA-N 1 2 476.527 5.287 50 0 JKAALO CCOC(=O)c1c2cc(O)c(Br)cc2n(Cc2ccccc2)c1C[NH+]1CCC(C)CC1 ZINC000008846820 554746054 /nfs/dbraw/zinc/74/60/54/554746054.db2.gz GAXBUCDRNXECAF-UHFFFAOYSA-N 1 2 485.422 5.566 50 0 JKAALO Cc1cc(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c2ccc(C(F)(F)F)cc2[nH+]1 ZINC000008870907 554765899 /nfs/dbraw/zinc/76/58/99/554765899.db2.gz TUAQHKNIVZQCCA-UHFFFAOYSA-N 1 2 464.494 5.563 50 0 JKAALO C[C@H](c1nnc(SCc2nc(-c3cccc(Cl)c3)no2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000008892875 554781351 /nfs/dbraw/zinc/78/13/51/554781351.db2.gz LBDZVTZHSANWSK-CYBMUJFWSA-N 1 2 458.950 5.025 50 0 JKAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccc(Cl)cc1)Nc1cc(C(F)(F)F)ccc1Cl ZINC000008902914 554796823 /nfs/dbraw/zinc/79/68/23/554796823.db2.gz XEDGFGKEFDWYOM-UHFFFAOYSA-N 1 2 498.317 5.872 50 0 JKAALO CN(CCOc1ccc(-c2ccn(C(=O)c3cccc(C(F)(F)F)c3)n2)cc1)c1cccc[nH+]1 ZINC000008925846 554821805 /nfs/dbraw/zinc/82/18/05/554821805.db2.gz IAIZOWWHINVHFI-UHFFFAOYSA-N 1 2 466.463 5.168 50 0 JKAALO Cc1onc(-c2ccccc2)c1-c1nnc(C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)o1 ZINC000008938064 554831012 /nfs/dbraw/zinc/83/10/12/554831012.db2.gz XFQPDVQEQZTEIY-HXUWFJFHSA-N 1 2 458.518 5.198 50 0 JKAALO Cc1onc(-c2ccccc2)c1-c1nnc(C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)o1 ZINC000008938064 554831016 /nfs/dbraw/zinc/83/10/16/554831016.db2.gz XFQPDVQEQZTEIY-HXUWFJFHSA-N 1 2 458.518 5.198 50 0 JKAALO COc1cccc(C(=O)Nc2cc(OC)c(OC)cc2Cc2[nH+]ccc3cc(OC)c(OC)cc32)c1 ZINC000008964536 554838427 /nfs/dbraw/zinc/83/84/27/554838427.db2.gz JBDDBBOOJPZHHT-UHFFFAOYSA-N 1 2 488.540 5.121 50 0 biogenic JKAALO C[C@H](c1nnc(SCC(=O)N2c3ccccc3C[C@@H]2C)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000008965770 554840863 /nfs/dbraw/zinc/84/08/63/554840863.db2.gz COKOMVUOIDZXJN-RBUKOAKNSA-N 1 2 479.625 5.023 50 0 JKAALO C[C@H](c1nnc(SCC(=O)N2CCCc3ccccc32)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000008966159 554842134 /nfs/dbraw/zinc/84/21/34/554842134.db2.gz XAEWLLOZBUMFDK-LJQANCHMSA-N 1 2 479.625 5.025 50 0 JKAALO C[C@H](c1nnc(SCC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000009101026 554896367 /nfs/dbraw/zinc/89/63/67/554896367.db2.gz NUHWSFLSYHAFBJ-LJQCHSNASA-N 1 2 459.059 5.421 50 0 JKAALO CC(C)N(C(=O)CSc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1)c1ccccc1 ZINC000009102797 554896725 /nfs/dbraw/zinc/89/67/25/554896725.db2.gz BCQRAKZVFACMBM-QGZVFWFLSA-N 1 2 458.031 5.077 50 0 JKAALO CC(C)N(C(=O)CSc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1)c1ccccc1 ZINC000009102802 554896780 /nfs/dbraw/zinc/89/67/80/554896780.db2.gz BCQRAKZVFACMBM-KRWDZBQOSA-N 1 2 458.031 5.077 50 0 JKAALO CCc1cccc2c(C(=O)CSc3nnc([C@@H](C)[NH+](C)C)n3-c3ccc(Cl)cc3)c[nH]c21 ZINC000009101835 554896796 /nfs/dbraw/zinc/89/67/96/554896796.db2.gz LCMBRBCKNYVLBX-OAHLLOKOSA-N 1 2 468.026 5.562 50 0 JKAALO COc1ccccc1[C@@H]1c2sc3c(c2CC[N@H+]1CC(=O)Nc1ccc(F)cc1F)CCCC3 ZINC000009115988 554903026 /nfs/dbraw/zinc/90/30/26/554903026.db2.gz DDEQOOWOHWMNOB-RUZDIDTESA-N 1 2 468.569 5.500 50 0 JKAALO COc1ccccc1[C@@H]1c2sc3c(c2CC[N@@H+]1CC(=O)Nc1ccc(F)cc1F)CCCC3 ZINC000009115988 554903028 /nfs/dbraw/zinc/90/30/28/554903028.db2.gz DDEQOOWOHWMNOB-RUZDIDTESA-N 1 2 468.569 5.500 50 0 JKAALO COc1ccccc1[C@H]1c2sc3c(c2CC[N@H+]1CC(=O)Nc1ccc(F)cc1F)CCCC3 ZINC000009115990 554903083 /nfs/dbraw/zinc/90/30/83/554903083.db2.gz DDEQOOWOHWMNOB-VWLOTQADSA-N 1 2 468.569 5.500 50 0 JKAALO COc1ccccc1[C@H]1c2sc3c(c2CC[N@@H+]1CC(=O)Nc1ccc(F)cc1F)CCCC3 ZINC000009115990 554903085 /nfs/dbraw/zinc/90/30/85/554903085.db2.gz DDEQOOWOHWMNOB-VWLOTQADSA-N 1 2 468.569 5.500 50 0 JKAALO C[C@H](c1nnc(SCc2nc3ccccc3s2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000009125879 554918830 /nfs/dbraw/zinc/91/88/30/554918830.db2.gz CSXISYYYHSLHOT-MRXNPFEDSA-N 1 2 453.612 5.855 50 0 JKAALO CC(=O)c1ccc(-n2c(=O)c3ccccc3nc2SCc2cn3cc(Cl)ccc3[nH+]2)cc1 ZINC000009141610 554935080 /nfs/dbraw/zinc/93/50/80/554935080.db2.gz HKVKNRRXYAWXNB-UHFFFAOYSA-N 1 2 460.946 5.182 50 0 JKAALO C[C@@H](c1nnc(SCc2cc(Cl)c3c(c2)OCCCO3)n1-c1ccc(F)cc1)[NH+](C)C ZINC000009154539 554944922 /nfs/dbraw/zinc/94/49/22/554944922.db2.gz YUISYUSAHMUFDA-AWEZNQCLSA-N 1 2 462.978 5.136 50 0 JKAALO COc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CC[N@@H+]2CC(=O)Nc2ccc(Cl)cc2Cl)cc1OC ZINC000009159446 554948990 /nfs/dbraw/zinc/94/89/90/554948990.db2.gz ULABSGKNSQAIOJ-MUEKUWCCSA-N 1 2 493.431 5.317 50 0 JKAALO COc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CC[N@H+]2CC(=O)Nc2ccc(Cl)cc2Cl)cc1OC ZINC000009159446 554948992 /nfs/dbraw/zinc/94/89/92/554948992.db2.gz ULABSGKNSQAIOJ-MUEKUWCCSA-N 1 2 493.431 5.317 50 0 JKAALO O=C(COc1ccc(C2SCCCS2)cc1)Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2 ZINC000009172854 554954434 /nfs/dbraw/zinc/95/44/34/554954434.db2.gz RYZDGLXMMINATD-UHFFFAOYSA-N 1 2 497.711 5.588 50 0 JKAALO O=C(COc1ccc(C2SCCCS2)cc1)Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000009172854 554954437 /nfs/dbraw/zinc/95/44/37/554954437.db2.gz RYZDGLXMMINATD-UHFFFAOYSA-N 1 2 497.711 5.588 50 0 JKAALO CC[C@@H](c1nnc(SCC(=O)N2CC[C@H](C)Sc3ccccc32)n1Cc1ccccc1)[NH+](C)C ZINC000009173552 554954701 /nfs/dbraw/zinc/95/47/01/554954701.db2.gz AWWSWVYVGAVFBK-FPOVZHCZSA-N 1 2 495.718 5.349 50 0 JKAALO CC[C@H](C)c1ccccc1NC(=O)CSc1nnc([C@@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1 ZINC000009217358 554986083 /nfs/dbraw/zinc/98/60/83/554986083.db2.gz GEUFGJFVDDSDPU-VQTJNVASSA-N 1 2 495.668 6.198 50 0 JKAALO C[C@@H](NC(=O)c1ccccc1SCC(=O)N1CCc2ccccc21)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009223092 554993137 /nfs/dbraw/zinc/99/31/37/554993137.db2.gz DEULQPQHNYSPFU-HXUWFJFHSA-N 1 2 482.609 5.045 50 0 JKAALO N=c1c2c(ncn1CC[NH+]1CCOCC1)n(Cc1ccccc1)c(-c1ccccc1)c2-c1ccccc1 ZINC000009242786 555017736 /nfs/dbraw/zinc/01/77/36/555017736.db2.gz ICCQFBQFHSMRMV-UHFFFAOYSA-N 1 2 489.623 5.032 50 0 JKAALO COc1ccc(-n2c[nH+]c3cc(Nc4nnc(-c5ccc(C)cc5)c5ccccc45)ccc32)cc1 ZINC000009246564 555022513 /nfs/dbraw/zinc/02/25/13/555022513.db2.gz QYOSMRVEFSNPHD-UHFFFAOYSA-N 1 2 457.537 6.696 50 0 JKAALO CC[C@@H](C(=O)NCCC[N@H+](CC)c1cccc(C)c1)n1nc(C)c2sc3ccccc3c2c1=O ZINC000009252023 555026823 /nfs/dbraw/zinc/02/68/23/555026823.db2.gz ZBFUMUAPLIKMIE-QFIPXVFZSA-N 1 2 476.646 5.212 50 0 JKAALO CC[C@@H](C(=O)NCCC[N@@H+](CC)c1cccc(C)c1)n1nc(C)c2sc3ccccc3c2c1=O ZINC000009252023 555026825 /nfs/dbraw/zinc/02/68/25/555026825.db2.gz ZBFUMUAPLIKMIE-QFIPXVFZSA-N 1 2 476.646 5.212 50 0 JKAALO COc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CC[N@@H+]2CC(=O)Nc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000009281464 555050854 /nfs/dbraw/zinc/05/08/54/555050854.db2.gz LDXVWFULKHKEMT-WVQWTBLQSA-N 1 2 493.431 5.317 50 0 JKAALO COc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CC[N@H+]2CC(=O)Nc2ccc(Cl)cc2Cl)c(OC)c1 ZINC000009281464 555050858 /nfs/dbraw/zinc/05/08/58/555050858.db2.gz LDXVWFULKHKEMT-WVQWTBLQSA-N 1 2 493.431 5.317 50 0 JKAALO COc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3[nH+]c4ccccc4n32)cc1OC ZINC000009288271 555061981 /nfs/dbraw/zinc/06/19/81/555061981.db2.gz BWUYVDGIOGPBCW-XMMPIXPASA-N 1 2 458.493 5.120 50 0 JKAALO Cc1ccc([C@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)Nc3[nH+]c4ccccc4n32)cc1 ZINC000009288245 555061986 /nfs/dbraw/zinc/06/19/86/555061986.db2.gz WBGPAPHTBGDILS-QHCPKHFHSA-N 1 2 462.475 6.291 50 0 JKAALO COc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)Nc3[nH+]c4ccccc4n32)c(OC)c1 ZINC000009288541 555062414 /nfs/dbraw/zinc/06/24/14/555062414.db2.gz QNJGYXJXCDFTTL-RUZDIDTESA-N 1 2 454.530 5.290 50 0 JKAALO COc1cccc([C@H]2C(C(=O)Nc3ccc(C)cc3)=C(C)Nc3[nH+]c4ccccc4n32)c1OC ZINC000009290220 555064623 /nfs/dbraw/zinc/06/46/23/555064623.db2.gz ZOIJJEZGZLUJLZ-DEOSSOPVSA-N 1 2 454.530 5.290 50 0 JKAALO Clc1ccc2c(c1)C1=C([C@H](c3ccc(Cl)c(Cl)c3)O2)[C@H](c2cccnc2)N2NC=NC2=[NH+]1 ZINC000009293265 555068363 /nfs/dbraw/zinc/06/83/63/555068363.db2.gz HMFSWPSVGQDBLL-VXKWHMMOSA-N 1 2 482.758 5.846 50 0 JKAALO CC[C@@H](c1nnc(S[C@H](C)C(=O)c2c(C)[nH]c3ccccc32)n1-c1ccc(OC)cc1)[NH+](C)C ZINC000009338516 555106922 /nfs/dbraw/zinc/10/69/22/555106922.db2.gz IVPRRDYSEMNELQ-VGSWGCGISA-N 1 2 477.634 5.442 50 0 JKAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccc(Cl)cc1)Nc1ccccc1-c1ccccc1 ZINC000009345215 555110882 /nfs/dbraw/zinc/11/08/82/555110882.db2.gz QBOOXNGWAYVOBG-UHFFFAOYSA-N 1 2 471.973 5.867 50 0 JKAALO CSc1ccc([C@@H]2Oc3ccc(C)cc3C3=C2[C@@H](c2ccccc2F)N2NC=NC2=[NH+]3)cc1 ZINC000009346325 555113053 /nfs/dbraw/zinc/11/30/53/555113053.db2.gz AFRPCAIFVDJDSR-RPBOFIJWSA-N 1 2 456.546 5.660 50 0 JKAALO C[C@@H](c1nnc(S[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000009377659 555139194 /nfs/dbraw/zinc/13/91/94/555139194.db2.gz RTSRFZPGNOCXIP-HFJWLAOPSA-N 1 2 499.615 6.227 50 0 JKAALO CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3SCC(=O)OCc2ccccc2)cc1 ZINC000009391801 555155750 /nfs/dbraw/zinc/15/57/50/555155750.db2.gz WYHMLDOPMZSQGJ-UHFFFAOYSA-N 1 2 495.604 6.322 50 0 JKAALO CCN(CC)C(=O)[C@@H](Sc1nnc([C@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1)c1ccccc1 ZINC000009415994 555183617 /nfs/dbraw/zinc/18/36/17/555183617.db2.gz ZNHSQNUGTSBNSZ-RDPSFJRHSA-N 1 2 495.668 5.655 50 0 JKAALO C[C@@H](NC(=O)c1ccccc1SCC(=O)NCC1CCCCC1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009439038 555208670 /nfs/dbraw/zinc/20/86/70/555208670.db2.gz KDBGPKGFVBVIBY-HXUWFJFHSA-N 1 2 476.646 5.152 50 0 JKAALO C[C@H](Sc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000009470318 555253479 /nfs/dbraw/zinc/25/34/79/555253479.db2.gz WRXXINAVCRLNQK-HNNXBMFYSA-N 1 2 476.433 5.289 50 0 JKAALO C[C@H](Sc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)C(=O)Nc1ccc(Cl)cc1Cl ZINC000009470302 555253520 /nfs/dbraw/zinc/25/35/20/555253520.db2.gz ILECBBNMGRUKIC-HNNXBMFYSA-N 1 2 476.433 5.289 50 0 JKAALO C[C@@H](c1nnc(SCc2coc(-c3cccs3)n2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000009470825 555254137 /nfs/dbraw/zinc/25/41/37/555254137.db2.gz PRASVGJCSZTMKM-INIZCTEOSA-N 1 2 469.611 5.962 50 0 JKAALO C[C@H](c1nnc(SCc2coc(-c3cccs3)n2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000009470826 555254183 /nfs/dbraw/zinc/25/41/83/555254183.db2.gz PRASVGJCSZTMKM-MRXNPFEDSA-N 1 2 469.611 5.962 50 0 JKAALO COc1cc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccccc2)cc(OC)c1OC ZINC000009475206 555257394 /nfs/dbraw/zinc/25/73/94/555257394.db2.gz GQSDGPPJCWFERS-UHFFFAOYSA-N 1 2 452.514 5.857 50 0 JKAALO Fc1cccc(Br)c1[C@H]1C[C@H](c2ccc(Cl)cc2)Nc2[nH+]c3ccccc3n21 ZINC000009496749 555281059 /nfs/dbraw/zinc/28/10/59/555281059.db2.gz IFYAEADTDAQWDH-UYAOXDASSA-N 1 2 456.746 6.738 50 0 JKAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccccc1)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000009498928 555283345 /nfs/dbraw/zinc/28/33/45/555283345.db2.gz HYLFKAMKUQFEDD-UHFFFAOYSA-N 1 2 463.872 5.219 50 0 JKAALO Cc1ccc(-n2ncc3c2nc[nH+]c3SCC(=O)Nc2ccc(C(F)(F)F)cc2)c(C)c1 ZINC000009517750 555310703 /nfs/dbraw/zinc/31/07/03/555310703.db2.gz ROMNIJFFBAXUDX-UHFFFAOYSA-N 1 2 457.481 5.182 50 0 JKAALO CC[C@@H](c1nnc(SCc2ncc(-c3ccc(Cl)cc3)o2)n1Cc1ccccc1)[NH+](C)C ZINC000009633708 555337681 /nfs/dbraw/zinc/33/76/81/555337681.db2.gz MTTPNMZHUJQXRY-FQEVSTJZSA-N 1 2 468.026 5.940 50 0 JKAALO C[C@@H](Sc1[nH+]cnc2c1cnn2-c1ccccc1)c1nc(=O)c2c(-c3ccccc3)csc2[nH]1 ZINC000009634266 555339144 /nfs/dbraw/zinc/33/91/44/555339144.db2.gz RFFNSQPHWRTUJE-OAHLLOKOSA-N 1 2 482.594 5.634 50 0 JKAALO COc1ccc(-n2c(SCc3nc4ccccc4s3)nnc2[C@H](C)[NH+]2CCCCC2)cc1 ZINC000009547335 555344115 /nfs/dbraw/zinc/34/41/15/555344115.db2.gz GYDPEFXJWMQAEF-KRWDZBQOSA-N 1 2 465.648 5.725 50 0 JKAALO CCOC(=O)c1sc2nc(C[NH+]3CCCCC3)nc(N[C@@H](C)c3ccc4ccccc4c3)c2c1C ZINC000013148179 555348437 /nfs/dbraw/zinc/34/84/37/555348437.db2.gz VJHRZXOREYCAGV-IBGZPJMESA-N 1 2 488.657 6.489 50 0 JKAALO Fc1ccccc1-c1nnc(SC[C@H]2C[N@H+](Cc3ccccc3)CCO2)n1CCc1ccccc1 ZINC000013148286 555348811 /nfs/dbraw/zinc/34/88/11/555348811.db2.gz LWNJBRDEYRXNNE-XMMPIXPASA-N 1 2 488.632 5.320 50 0 JKAALO Fc1ccccc1-c1nnc(SC[C@H]2C[N@@H+](Cc3ccccc3)CCO2)n1CCc1ccccc1 ZINC000013148286 555348813 /nfs/dbraw/zinc/34/88/13/555348813.db2.gz LWNJBRDEYRXNNE-XMMPIXPASA-N 1 2 488.632 5.320 50 0 JKAALO O=C(OCc1c(Cl)cccc1Cl)[C@H]1C[N@H+](Cc2c(Cl)cccc2Cl)CCS1 ZINC000013150221 555355307 /nfs/dbraw/zinc/35/53/07/555355307.db2.gz QTPZUHREHBAOMG-GOSISDBHSA-N 1 2 465.229 5.961 50 0 JKAALO O=C(OCc1c(Cl)cccc1Cl)[C@H]1C[N@@H+](Cc2c(Cl)cccc2Cl)CCS1 ZINC000013150221 555355311 /nfs/dbraw/zinc/35/53/11/555355311.db2.gz QTPZUHREHBAOMG-GOSISDBHSA-N 1 2 465.229 5.961 50 0 JKAALO CCN(C(=O)CSc1nnc([C@@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1)c1ccc(F)cc1 ZINC000009646545 555360069 /nfs/dbraw/zinc/36/00/69/555360069.db2.gz SMOWZMNIPNFUPR-GOSISDBHSA-N 1 2 485.604 5.238 50 0 JKAALO CCCCc1ccc(NC(=O)CSc2nnc([C@H](CC)[NH+](C)C)n2Cc2ccccc2)cc1 ZINC000009661756 555366109 /nfs/dbraw/zinc/36/61/09/555366109.db2.gz QWOFEGSJKRHZLO-QHCPKHFHSA-N 1 2 465.667 5.413 50 0 JKAALO CCNc1cc(C)[nH+]c(Nc2ccc(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)cc2)n1 ZINC000009572446 555369297 /nfs/dbraw/zinc/36/92/97/555369297.db2.gz YJJLUVIUVWBRPS-UHFFFAOYSA-N 1 2 475.574 5.554 50 0 JKAALO CCN(CC)c1cc(C)[nH+]c(Nc2ccc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc2)n1 ZINC000009572525 555369328 /nfs/dbraw/zinc/36/93/28/555369328.db2.gz HCBKNIMFXZCSKC-UHFFFAOYSA-N 1 2 487.629 5.843 50 0 JKAALO COc1cc(OC)c(NC(=O)Nc2ccc(CCc3[nH+]c4ccccc4n3C)cc2)cc1Cl ZINC000013348434 555378270 /nfs/dbraw/zinc/37/82/70/555378270.db2.gz WRIADDAXKNZKFW-UHFFFAOYSA-N 1 2 464.953 5.673 50 0 JKAALO O=S(=O)(c1cc(Cl)ccc1Cl)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000013382226 555393569 /nfs/dbraw/zinc/39/35/69/555393569.db2.gz VIEMNMPFLTVGHR-UHFFFAOYSA-N 1 2 461.414 5.089 50 0 JKAALO Cc1ccc(C(=O)[C@H]2C[N@@H+](C)[C@@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)c2ccc(C)cc2)cc1 ZINC000013399255 555395494 /nfs/dbraw/zinc/39/54/94/555395494.db2.gz INDKDCSHSMWSOF-CAOCKLPOSA-N 1 2 466.408 6.595 50 0 JKAALO Cc1ccc(C(=O)[C@H]2C[N@H+](C)[C@@H](c3ccc(Cl)cc3Cl)[C@@H]2C(=O)c2ccc(C)cc2)cc1 ZINC000013399255 555395496 /nfs/dbraw/zinc/39/54/96/555395496.db2.gz INDKDCSHSMWSOF-CAOCKLPOSA-N 1 2 466.408 6.595 50 0 JKAALO CC[N@H+](CCCNC(=O)c1cc(Nc2ccc(C(C)C)cc2)nc2ccccc21)c1cccc(C)c1 ZINC000009680871 555408797 /nfs/dbraw/zinc/40/87/97/555408797.db2.gz CDODERIMYCFXCM-UHFFFAOYSA-N 1 2 480.656 7.057 50 0 JKAALO CC[N@@H+](CCCNC(=O)c1cc(Nc2ccc(C(C)C)cc2)nc2ccccc21)c1cccc(C)c1 ZINC000009680871 555408800 /nfs/dbraw/zinc/40/88/00/555408800.db2.gz CDODERIMYCFXCM-UHFFFAOYSA-N 1 2 480.656 7.057 50 0 JKAALO CCCN(C(=O)CCC(=O)Nc1ccc2[nH+]c(N3CCOCC3)cc(C)c2c1)c1ccc(CC)cc1 ZINC000009597574 555414716 /nfs/dbraw/zinc/41/47/16/555414716.db2.gz HSXDQRFTKKQTCJ-UHFFFAOYSA-N 1 2 488.632 5.104 50 0 JKAALO Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)CCC(=O)NCCc3ccc(Cl)cc3)cc12 ZINC000009598012 555415423 /nfs/dbraw/zinc/41/54/23/555415423.db2.gz SZHZVZBTWYQAGC-UHFFFAOYSA-N 1 2 479.024 5.265 50 0 JKAALO Cc1cc(N2CCC(C)CC2)[nH+]c2ccc(NC(=O)CCC(=O)NC3CCCCCC3)cc12 ZINC000009598034 555415734 /nfs/dbraw/zinc/41/57/34/555415734.db2.gz AMMNBVFISHBVPR-UHFFFAOYSA-N 1 2 450.627 5.337 50 0 JKAALO Cc1cc(N2CCC(C)CC2)[nH+]c2ccc(NC(=O)CCC(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)cc12 ZINC000009598025 555415836 /nfs/dbraw/zinc/41/58/36/555415836.db2.gz NNOVERHKIUWLQK-NHCICSSKSA-N 1 2 464.654 5.439 50 0 JKAALO Cc1cc(N2C[C@H](C)C[C@@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)Nc3ccc(F)cc3F)cc12 ZINC000009598364 555416085 /nfs/dbraw/zinc/41/60/85/555416085.db2.gz PTHYSARETLXGQA-IAGOWNOFSA-N 1 2 480.559 5.661 50 0 JKAALO Cc1cc(N2C[C@H](C)C[C@@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)NCc3ccc(F)cc3)cc12 ZINC000009598424 555416379 /nfs/dbraw/zinc/41/63/79/555416379.db2.gz PKTINTXDCMVUOA-RTBURBONSA-N 1 2 476.596 5.200 50 0 JKAALO C[C@@H](c1nnc(SCc2nnc(-c3cc4c(s3)CCCC4)o2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000009716488 555449692 /nfs/dbraw/zinc/44/96/92/555449692.db2.gz VGFBMFDSAGCPJT-AWEZNQCLSA-N 1 2 484.626 5.312 50 0 JKAALO C[C@@H](Sc1nnc([C@@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1)c1nnc(-c2cccs2)o1 ZINC000009729202 555463933 /nfs/dbraw/zinc/46/39/33/555463933.db2.gz YYHHPFBWSDYEKG-HZPDHXFCSA-N 1 2 484.626 5.918 50 0 JKAALO CC(=O)C(C(C)=O)=c1ccc2c(c1)N1C(c3ccccc3)=C[C@H](c3ccccc3)[C@H]3CCCC[C@@]31[NH+]=2 ZINC000013510662 555482818 /nfs/dbraw/zinc/48/28/18/555482818.db2.gz POEVUWKCELIZDE-BQUQFXLMSA-N 1 2 474.604 5.180 50 0 JKAALO COc1ccc(Br)cc1[C@@H]1Oc2ccccc2C2=C1[C@H](c1cccs1)N1NC=NC1=[NH+]2 ZINC000013556551 555494026 /nfs/dbraw/zinc/49/40/26/555494026.db2.gz TXPJAGACERLFHL-VXKWHMMOSA-N 1 2 493.386 5.323 50 0 JKAALO C[C@H](c1nnc(SCC(=O)N(c2ccccc2)C2CCCCC2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000009781559 555501875 /nfs/dbraw/zinc/50/18/75/555501875.db2.gz TXKFNEAXPSAEFA-LJQANCHMSA-N 1 2 481.641 5.487 50 0 JKAALO O=C(c1cc(-c2ccc(Cl)s2)nc2ccccc21)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000019832313 555505977 /nfs/dbraw/zinc/50/59/77/555505977.db2.gz MZONGTOWGWXVRX-RMKNXTFCSA-N 1 2 474.029 6.088 50 0 JKAALO COc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)CCC4)nnc2[C@H](C)[NH+]2CCCCC2)cc1 ZINC000009798495 555515154 /nfs/dbraw/zinc/51/51/54/555515154.db2.gz GGCCQWIUOQDMRG-IBGZPJMESA-N 1 2 491.661 5.042 50 0 JKAALO COc1ccc(-c2nn(C[NH+]3CCC(c4ccccc4)CC3)c(=S)n2-c2ccccc2)cc1 ZINC000009805900 555518347 /nfs/dbraw/zinc/51/83/47/555518347.db2.gz LSUMDQZESRJMDK-UHFFFAOYSA-N 1 2 456.615 5.916 50 0 JKAALO Cc1sc2nc(-c3cccc(NC(=O)C[N@@H+](C)Cc4ccc(Cl)s4)c3)[nH]c(=O)c2c1C ZINC000009813063 555520751 /nfs/dbraw/zinc/52/07/51/555520751.db2.gz GZYOEDIJNRXSFO-UHFFFAOYSA-N 1 2 473.023 5.054 50 0 JKAALO Cc1sc2nc(-c3cccc(NC(=O)C[N@H+](C)Cc4ccc(Cl)s4)c3)[nH]c(=O)c2c1C ZINC000009813063 555520754 /nfs/dbraw/zinc/52/07/54/555520754.db2.gz GZYOEDIJNRXSFO-UHFFFAOYSA-N 1 2 473.023 5.054 50 0 JKAALO CC[C@H](c1nnc(SCCOc2c(Cl)cccc2Cl)n1Cc1ccccc1)[NH+](C)C ZINC000009820156 555523326 /nfs/dbraw/zinc/52/33/26/555523326.db2.gz BYEYPOVVFRSIEN-LJQANCHMSA-N 1 2 465.450 5.817 50 0 JKAALO Cc1cc(C)c(N2CC[NH+](C[C@@H](O)COc3ccc(C(=O)c4ccc(Cl)cc4)cc3)CC2)c(C)c1 ZINC000019879925 555525198 /nfs/dbraw/zinc/52/51/98/555525198.db2.gz GDWCODCVQCZQAA-AREMUKBSSA-N 1 2 493.047 5.058 50 0 JKAALO CCOC(=O)N1CC[NH+]([C@H](c2cccs2)c2c(C)c(C)sc2NC(=O)c2ccccc2)CC1 ZINC000019880314 555525632 /nfs/dbraw/zinc/52/56/32/555525632.db2.gz UHPIZKGQRQSAOJ-JOCHJYFZSA-N 1 2 483.659 5.542 50 0 JKAALO Cc1[nH+]c2ccccc2n1CCc1nc2c3ccccc3nc(NC[C@@H](C)c3ccccc3)n2n1 ZINC000009831130 555532431 /nfs/dbraw/zinc/53/24/31/555532431.db2.gz KSDJOHVHCTXZJD-LJQANCHMSA-N 1 2 461.573 5.394 50 0 JKAALO Cc1cccc(C(=O)Nc2sc3c(c2C(=O)N2CC[NH+](Cc4ccccc4)CC2)CC[C@@H](C)C3)c1 ZINC000019907263 555536046 /nfs/dbraw/zinc/53/60/46/555536046.db2.gz NLRMHHJBOXRUQH-OAQYLSRUSA-N 1 2 487.669 5.392 50 0 JKAALO O=C([C@H](Cc1ccccc1)[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1)n1ccnc1 ZINC000019922857 555540212 /nfs/dbraw/zinc/54/02/12/555540212.db2.gz BZHWXDNWLOXXLO-LJAQVGFWSA-N 1 2 457.577 5.716 50 0 JKAALO Cc1cccc(C(=O)Nc2sc3c(c2C(=O)N2CC[NH+](Cc4ccccc4)CC2)CCCCC3)c1 ZINC000019938741 555557187 /nfs/dbraw/zinc/55/71/87/555557187.db2.gz HQUVKCWSSZSAFU-UHFFFAOYSA-N 1 2 487.669 5.536 50 0 JKAALO C[C@H](Sc1nnc([C@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1)C(=O)NCCC1=CCCCC1 ZINC000009953079 555564895 /nfs/dbraw/zinc/56/48/95/555564895.db2.gz BOYYRNIKZMTZOX-PMACEKPBSA-N 1 2 485.673 5.441 50 0 JKAALO O=C(c1cnn2c1nc(-c1ccccc1)cc2-c1ccccc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019995625 555577068 /nfs/dbraw/zinc/57/70/68/555577068.db2.gz RKDPBGONEBCZCF-UHFFFAOYSA-N 1 2 473.580 5.021 50 0 JKAALO Cc1c(C(=O)Nc2ccc(C(C)C)cc2)sc2nc(C)nc(N3CCN(c4cccc[nH+]4)CC3)c12 ZINC000010013239 555594314 /nfs/dbraw/zinc/59/43/14/555594314.db2.gz IXGSQNIFKVGHCT-UHFFFAOYSA-N 1 2 486.645 5.405 50 0 JKAALO Cc1cccc(C)c1-n1nnnc1[C@@H](c1ccc(Cl)cc1)[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000020052417 555620304 /nfs/dbraw/zinc/62/03/04/555620304.db2.gz AWMHGZDQCFCXIC-GDLZYMKVSA-N 1 2 494.042 6.724 50 0 JKAALO COc1c2c(cc3c1[C@H](CC(=O)c1cc(C(C)(C)C)cc4c1CCC4(C)C)[N@H+](C)CC3)OCO2 ZINC000020111972 555649046 /nfs/dbraw/zinc/64/90/46/555649046.db2.gz WXYFVBJAJSSMPP-QFIPXVFZSA-N 1 2 463.618 5.747 50 0 biogenic JKAALO COc1c2c(cc3c1[C@H](CC(=O)c1cc(C(C)(C)C)cc4c1CCC4(C)C)[N@@H+](C)CC3)OCO2 ZINC000020111972 555649047 /nfs/dbraw/zinc/64/90/47/555649047.db2.gz WXYFVBJAJSSMPP-QFIPXVFZSA-N 1 2 463.618 5.747 50 0 biogenic JKAALO Oc1c(-c2nc3c4c5c(sc4ncn3n2)C[N@H+](Cc2ccccc2)CC5)ccc2ccccc21 ZINC000020131326 555656480 /nfs/dbraw/zinc/65/64/80/555656480.db2.gz YLMIRMDPUDZWEE-UHFFFAOYSA-N 1 2 463.566 5.423 50 0 JKAALO Oc1c(-c2nc3c4c5c(sc4ncn3n2)C[N@@H+](Cc2ccccc2)CC5)ccc2ccccc21 ZINC000020131326 555656481 /nfs/dbraw/zinc/65/64/81/555656481.db2.gz YLMIRMDPUDZWEE-UHFFFAOYSA-N 1 2 463.566 5.423 50 0 JKAALO O=C(c1ccc(CSc2ccc(Cl)cc2)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020149162 555665004 /nfs/dbraw/zinc/66/50/04/555665004.db2.gz RTGBCWHZVNVNCO-UHFFFAOYSA-N 1 2 481.017 5.319 50 0 JKAALO Cc1ccc(C)c(N2CC[NH+]([C@H](c3nnc(-c4ccccc4Cl)o3)c3ccc(F)cc3)CC2)c1 ZINC000020178309 555683851 /nfs/dbraw/zinc/68/38/51/555683851.db2.gz IFRSEQJNUMQSOP-VWLOTQADSA-N 1 2 476.983 6.058 50 0 JKAALO Cc1cccc(N2CC[NH+]([C@H](c3nnc(-c4cccc(F)c4)o3)c3ccc(Cl)cc3)CC2)c1C ZINC000020178564 555684004 /nfs/dbraw/zinc/68/40/04/555684004.db2.gz ANZPBQZQWWXUFU-VWLOTQADSA-N 1 2 476.983 6.058 50 0 JKAALO Cc1cccc(N2CC[NH+]([C@H](c3nnc(-c4ccccc4Cl)o3)c3ccccc3)CC2)c1C ZINC000020178519 555684018 /nfs/dbraw/zinc/68/40/18/555684018.db2.gz FSUHPPHBDIYWKA-VWLOTQADSA-N 1 2 458.993 5.918 50 0 JKAALO O=C(c1c[nH]c2ccccc12)[C@@H]([NH2+]Cc1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1 ZINC000014124058 555695697 /nfs/dbraw/zinc/69/56/97/555695697.db2.gz VHUHSYZSMZXOTO-MHZLTWQESA-N 1 2 451.570 5.508 50 0 JKAALO CCc1ccc2oc(=O)cc(C[NH+]3CCN(Cc4nc(-c5ccc(Cl)cc5)oc4C)CC3)c2c1 ZINC000020213204 555707266 /nfs/dbraw/zinc/70/72/66/555707266.db2.gz UJQLITSSGZRZDA-UHFFFAOYSA-N 1 2 477.992 5.290 50 0 JKAALO CC[C@@H](c1nnc(SCc2cc(Cl)c3c(c2)OCCCO3)n1Cc1ccccc1)[NH+](C)C ZINC000014244631 555746474 /nfs/dbraw/zinc/74/64/74/555746474.db2.gz BMZYGJDMEHOOKU-FQEVSTJZSA-N 1 2 473.042 5.446 50 0 JKAALO COc1ccccc1N1CC[NH+]([C@@H](c2nnc(-c3ccccc3Cl)o2)c2ccccc2)CC1 ZINC000020274916 555749758 /nfs/dbraw/zinc/74/97/58/555749758.db2.gz DICMBJJRKNWXTG-XMMPIXPASA-N 1 2 460.965 5.310 50 0 JKAALO CCC[N@H+](CC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1)Cc1nnc(-c2cccs2)o1 ZINC000014254413 555755819 /nfs/dbraw/zinc/75/58/19/555755819.db2.gz MBIVGRSXXIGUEW-KRWDZBQOSA-N 1 2 481.647 5.026 50 0 JKAALO CCC[N@@H+](CC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1)Cc1nnc(-c2cccs2)o1 ZINC000014254413 555755821 /nfs/dbraw/zinc/75/58/21/555755821.db2.gz MBIVGRSXXIGUEW-KRWDZBQOSA-N 1 2 481.647 5.026 50 0 JKAALO Cc1c(Cl)ccc2c1nc(-c1cccc(Cl)c1)c(C)c2C(=O)NCCCn1cc[nH+]c1 ZINC000020295457 555763612 /nfs/dbraw/zinc/76/36/12/555763612.db2.gz RATZOOGWAAPSOF-UHFFFAOYSA-N 1 2 453.373 5.842 50 0 JKAALO C[N@@H+]1CCc2c(sc3nc(SCc4ccc(F)cc4)n(-c4ccc(Cl)cc4)c(=O)c23)C1 ZINC000020331522 555776601 /nfs/dbraw/zinc/77/66/01/555776601.db2.gz TYYXBGBLLNMPRO-UHFFFAOYSA-N 1 2 472.010 5.520 50 0 JKAALO C[N@H+]1CCc2c(sc3nc(SCc4ccc(F)cc4)n(-c4ccc(Cl)cc4)c(=O)c23)C1 ZINC000020331522 555776602 /nfs/dbraw/zinc/77/66/02/555776602.db2.gz TYYXBGBLLNMPRO-UHFFFAOYSA-N 1 2 472.010 5.520 50 0 JKAALO COc1ccc(-n2c(=O)c3c4c(sc3nc2SCc2ccc(Cl)cc2)C[N@@H+](C)CC4)cc1 ZINC000020332204 555777252 /nfs/dbraw/zinc/77/72/52/555777252.db2.gz GDVNNOSQKFWEJM-UHFFFAOYSA-N 1 2 484.046 5.389 50 0 JKAALO COc1ccc(-n2c(=O)c3c4c(sc3nc2SCc2ccc(Cl)cc2)C[N@H+](C)CC4)cc1 ZINC000020332204 555777253 /nfs/dbraw/zinc/77/72/53/555777253.db2.gz GDVNNOSQKFWEJM-UHFFFAOYSA-N 1 2 484.046 5.389 50 0 JKAALO Cc1sc2nc(SCc3ccc(Cl)c(Cl)c3)n(CCC[NH+]3CCOCC3)c(=O)c2c1C ZINC000020343359 555777991 /nfs/dbraw/zinc/77/79/91/555777991.db2.gz XNVNNMYSIFTKKL-UHFFFAOYSA-N 1 2 498.501 5.396 50 0 JKAALO O=C(c1cc(-c2ccccc2)nc2ccc(Cl)cc21)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020530294 555797085 /nfs/dbraw/zinc/79/70/85/555797085.db2.gz QBZYKZVHWXXIHO-UHFFFAOYSA-N 1 2 485.971 5.242 50 0 JKAALO COc1ccc(Nc2cc(C)c3cc(NC(=O)c4ccc5c(c4)c(C)c(C)n5C)ccc3[nH+]2)cc1 ZINC000020532803 555803545 /nfs/dbraw/zinc/80/35/45/555803545.db2.gz ZBQXKLQKIFCARP-UHFFFAOYSA-N 1 2 464.569 6.656 50 0 JKAALO Cc1c(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)oc2c1C(=O)CC(C)(C)C2 ZINC000020546478 555806327 /nfs/dbraw/zinc/80/63/27/555806327.db2.gz RKGYHRQKNPCVDS-UHFFFAOYSA-N 1 2 456.586 5.291 50 0 JKAALO CC(C)c1cc(C(C)C)c(S(=O)(=O)N2CC[NH+](Cc3ccc(C(C)(C)C)cc3)CC2)c(C(C)C)c1 ZINC000020550071 555806979 /nfs/dbraw/zinc/80/69/79/555806979.db2.gz QTGYDPGHLZJOSE-UHFFFAOYSA-N 1 2 498.777 6.861 50 0 JKAALO O=C(c1ccc(-n2cc[nH+]c2)cc1)N(Cc1ccncc1)Cc1ccc(OC[C@@H]2CC=CCC2)cc1 ZINC000011784499 555816267 /nfs/dbraw/zinc/81/62/67/555816267.db2.gz AFORCFDQRFQCHO-AREMUKBSSA-N 1 2 478.596 5.845 50 0 JKAALO Cc1ccc(SCC(=O)N(CCC[NH+]2CCOCC2)c2nc3cc(C)cc(C)c3s2)cc1 ZINC000020589494 555837961 /nfs/dbraw/zinc/83/79/61/555837961.db2.gz VSPKSSYUWMPDSK-UHFFFAOYSA-N 1 2 469.676 5.069 50 0 JKAALO C[C@H](NC(=O)COc1ccc(-c2csc3ccccc23)cc1C[NH+]1CCOCC1)c1nccs1 ZINC000020600959 555842192 /nfs/dbraw/zinc/84/21/92/555842192.db2.gz UQDMQJMWBDDQAU-SFHVURJKSA-N 1 2 493.654 5.113 50 0 JKAALO C[N@H+](Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1)Cc1ccc2c(c1)OCCO2 ZINC000014999221 555843695 /nfs/dbraw/zinc/84/36/95/555843695.db2.gz BJJZLTQXWMHUAJ-UHFFFAOYSA-N 1 2 494.020 5.011 50 0 JKAALO C[N@@H+](Cc1nnc(SCc2ccncc2)n1-c1cccc(Cl)c1)Cc1ccc2c(c1)OCCO2 ZINC000014999221 555843700 /nfs/dbraw/zinc/84/37/00/555843700.db2.gz BJJZLTQXWMHUAJ-UHFFFAOYSA-N 1 2 494.020 5.011 50 0 JKAALO COc1ccc(NC(=O)Cc2cc(Nc3ccc(OC)c(OC)c3)c3ccccc3[nH+]2)cc1OC ZINC000011906972 555855006 /nfs/dbraw/zinc/85/50/06/555855006.db2.gz OPXJDQDLHRGVFO-UHFFFAOYSA-N 1 2 473.529 5.194 50 0 JKAALO O=C(C[N@H+]1Cc2ccccc2O[C@H](c2ccsc2)C1)N1CCC[C@@H]1c1nc2cc(F)ccc2[nH]1 ZINC000011909809 555856693 /nfs/dbraw/zinc/85/66/93/555856693.db2.gz PRNUSSOUKCTDRZ-VWNXMTODSA-N 1 2 476.577 5.063 50 0 JKAALO O=C(C[N@@H+]1Cc2ccccc2O[C@H](c2ccsc2)C1)N1CCC[C@@H]1c1nc2cc(F)ccc2[nH]1 ZINC000011909809 555856697 /nfs/dbraw/zinc/85/66/97/555856697.db2.gz PRNUSSOUKCTDRZ-VWNXMTODSA-N 1 2 476.577 5.063 50 0 JKAALO O=C(c1c[nH]c2ccccc12)[C@@H](O)[C@H](c1ccc(Cl)cc1)[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000015017627 555858702 /nfs/dbraw/zinc/85/87/02/555858702.db2.gz AGNKGRUZCMNMIR-BDYUSTAISA-N 1 2 494.422 5.582 50 0 JKAALO CN(C)c1cc(NC(=O)CSc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccc2[nH+]1 ZINC000022023048 555862870 /nfs/dbraw/zinc/86/28/70/555862870.db2.gz UWGNUHISNLGITO-UHFFFAOYSA-N 1 2 465.663 6.332 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)[N@H+](Cc1coc3ccccc3c1=O)CC2 ZINC000022023234 555863194 /nfs/dbraw/zinc/86/31/94/555863194.db2.gz GWESVLRULAMGLA-AREMUKBSSA-N 1 2 461.945 5.611 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)[N@@H+](Cc1coc3ccccc3c1=O)CC2 ZINC000022023234 555863197 /nfs/dbraw/zinc/86/31/97/555863197.db2.gz GWESVLRULAMGLA-AREMUKBSSA-N 1 2 461.945 5.611 50 0 JKAALO Cc1ccc([C@H](C2Sc3ncnn3C2=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000022027256 555864209 /nfs/dbraw/zinc/86/42/09/555864209.db2.gz GWCKRJRTGQZBJK-AREMUKBSSA-N 1 2 495.652 5.301 50 0 JKAALO CC(C)(C)OC(=O)NCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c[nH+]1 ZINC000022052917 555866541 /nfs/dbraw/zinc/86/65/41/555866541.db2.gz JFXALNDHJGZLER-UHFFFAOYSA-N 1 2 453.586 5.791 50 0 in-vitro JKAALO C[C@H](Sc1[nH+]cnc2c1cnn2-c1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1 ZINC000015088319 555875485 /nfs/dbraw/zinc/87/54/85/555875485.db2.gz RRQLZHDWQOBZEW-HNNXBMFYSA-N 1 2 458.572 5.058 50 0 JKAALO C[C@@H](Sc1[nH+]cnc2c1cnn2-c1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1 ZINC000015088318 555875544 /nfs/dbraw/zinc/87/55/44/555875544.db2.gz RRQLZHDWQOBZEW-OAHLLOKOSA-N 1 2 458.572 5.058 50 0 JKAALO FC(F)(F)c1cccc(Cc2noc(C[NH+]3CCC(Oc4ccccc4Cl)CC3)n2)c1 ZINC000011997951 555880443 /nfs/dbraw/zinc/88/04/43/555880443.db2.gz QSOMXSZRCDRLTR-UHFFFAOYSA-N 1 2 451.876 5.376 50 0 JKAALO COC(=O)c1ccc(CNc2nc(C)c(-c3ccn(CCCc4cccc(C)[nH+]4)n3)s2)cc1 ZINC000012040011 555892613 /nfs/dbraw/zinc/89/26/13/555892613.db2.gz PTJMUAJGDRIXGY-UHFFFAOYSA-N 1 2 461.591 5.050 50 0 JKAALO COc1ccccc1C[N@@H+]1C[C@H](Sc2ccccn2)C[C@H]1C(=O)Nc1ccc2sc(C)nc2c1 ZINC000012041818 555894359 /nfs/dbraw/zinc/89/43/59/555894359.db2.gz SELJBJRJYISGNW-IRLDBZIGSA-N 1 2 490.654 5.382 50 0 JKAALO COc1ccccc1C[N@H+]1C[C@H](Sc2ccccn2)C[C@H]1C(=O)Nc1ccc2sc(C)nc2c1 ZINC000012041818 555894361 /nfs/dbraw/zinc/89/43/61/555894361.db2.gz SELJBJRJYISGNW-IRLDBZIGSA-N 1 2 490.654 5.382 50 0 JKAALO O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1ccc(SCc2cn3ccccc3[nH+]2)cc1 ZINC000015518615 555912719 /nfs/dbraw/zinc/91/27/19/555912719.db2.gz WTLIAALJHDHTSF-UHFFFAOYSA-N 1 2 479.005 5.369 50 0 JKAALO Fc1c(F)c(F)c(CSc2nnc(C[NH+]3CCCCC3)n2-c2ccccc2)c(F)c1F ZINC000012135698 555913450 /nfs/dbraw/zinc/91/34/50/555913450.db2.gz VDGQDUXMZOFOGV-UHFFFAOYSA-N 1 2 454.468 5.241 50 0 JKAALO Fc1c(F)c(F)c(CSc2nnc(C[NH+]3CCCCC3)n2Cc2ccccc2)c(F)c1F ZINC000012136252 555913844 /nfs/dbraw/zinc/91/38/44/555913844.db2.gz PSJVDSUTZYUTGO-UHFFFAOYSA-N 1 2 468.495 5.300 50 0 JKAALO Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc(C(C)C)cc1)N(CCCn1cc[nH+]c1)C3=O ZINC000015671141 555927776 /nfs/dbraw/zinc/92/77/76/555927776.db2.gz VFGKBSYHCJLCKV-VWLOTQADSA-N 1 2 455.558 5.365 50 0 JKAALO CCC[C@H](C)C(=O)N1CC[NH+](C[C@@H](OCc2cccc(OC)c2)c2ccc(Cl)cc2)CC1 ZINC000022647190 555940483 /nfs/dbraw/zinc/94/04/83/555940483.db2.gz MYSOUNUCOOZAHY-NBGIEHNGSA-N 1 2 459.030 5.187 50 0 JKAALO CC[C@@H](C)C(=O)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000022649319 555940772 /nfs/dbraw/zinc/94/07/72/555940772.db2.gz RGFXGAINZYIZRJ-HXOBKFHXSA-N 1 2 450.957 5.066 50 0 JKAALO CCC(CC)C(=O)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000022654671 555940784 /nfs/dbraw/zinc/94/07/84/555940784.db2.gz STRQXVFDGLBNLU-XMMPIXPASA-N 1 2 464.984 5.457 50 0 JKAALO CCC(CC)C(=O)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000022654674 555940878 /nfs/dbraw/zinc/94/08/78/555940878.db2.gz STRQXVFDGLBNLU-DEOSSOPVSA-N 1 2 464.984 5.457 50 0 JKAALO CC(C)(C)CC(=O)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000022667375 555942159 /nfs/dbraw/zinc/94/21/59/555942159.db2.gz WZMMPMFUERZSMY-HSZRJFAPSA-N 1 2 497.001 6.197 50 0 JKAALO CCCCS(=O)(=O)N1CC[NH+](CCCOC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 ZINC000022668486 555942254 /nfs/dbraw/zinc/94/22/54/555942254.db2.gz LCXLSLBMNBZGPU-UHFFFAOYSA-N 1 2 499.504 5.237 50 0 JKAALO O=C(C[N@H+]1Cc2ccccc2O[C@H](c2ccsc2)C1)N1CCCC[C@H]1c1nc2cc(F)ccc2[nH]1 ZINC000012242004 555945562 /nfs/dbraw/zinc/94/55/62/555945562.db2.gz ACQBQMCFXOWWJF-ZCYQVOJMSA-N 1 2 490.604 5.453 50 0 JKAALO O=C(C[N@@H+]1Cc2ccccc2O[C@H](c2ccsc2)C1)N1CCCC[C@H]1c1nc2cc(F)ccc2[nH]1 ZINC000012242004 555945565 /nfs/dbraw/zinc/94/55/65/555945565.db2.gz ACQBQMCFXOWWJF-ZCYQVOJMSA-N 1 2 490.604 5.453 50 0 JKAALO CC[C@@H](C)c1ccccc1OC[C@H](O)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022836260 555956289 /nfs/dbraw/zinc/95/62/89/555956289.db2.gz WARWMTJSACPRBM-SHQCIBLASA-N 1 2 458.646 5.347 50 0 JKAALO Cc1ccc([C@@H](C2Sc3nc(-c4ccco4)nn3C2=O)[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000022852408 555959480 /nfs/dbraw/zinc/95/94/80/555959480.db2.gz SPFUHWJSHZRNQX-QFIPXVFZSA-N 1 2 489.576 5.116 50 0 JKAALO Cc1ccc([C@H](C2Sc3nc(-c4ccco4)nn3C2=O)[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000022852378 555959638 /nfs/dbraw/zinc/95/96/38/555959638.db2.gz HUYDRVSRNOFFGP-XMMPIXPASA-N 1 2 484.625 6.109 50 0 JKAALO O=C(CSc1nnc(CCCCc2[nH]c3ccccc3[nH+]2)n1-c1ccccc1)c1ccccc1 ZINC000012375872 555962761 /nfs/dbraw/zinc/96/27/61/555962761.db2.gz YRBPIQJMLSHZBS-UHFFFAOYSA-N 1 2 467.598 5.684 50 0 JKAALO O=C(C1c2ccccc2Oc2ccccc21)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000012375982 555963183 /nfs/dbraw/zinc/96/31/83/555963183.db2.gz VNJJDTSYRGKJIG-PMERELPUSA-N 1 2 495.022 6.511 50 0 JKAALO CCOc1ccc(-c2nc(CN3CC[NH+](Cc4nc5ccccc5s4)CC3)cs2)cc1OC ZINC000022917589 555971325 /nfs/dbraw/zinc/97/13/25/555971325.db2.gz GTYZRFNXYHOPBW-UHFFFAOYSA-N 1 2 480.659 5.145 50 0 JKAALO c1ccc(OCc2nc3ccccc3n2C[NH+]2CCN(Cc3nc4ccccc4s3)CC2)cc1 ZINC000022918093 555972042 /nfs/dbraw/zinc/97/20/42/555972042.db2.gz GYICRZUYUVWACY-UHFFFAOYSA-N 1 2 469.614 5.000 50 0 JKAALO Cc1cc(C)c(S(=O)(=O)N(Cc2cc(C[NH+]3CCOCC3)cs2)c2ccc(F)cc2)cc1C ZINC000015730250 555972285 /nfs/dbraw/zinc/97/22/85/555972285.db2.gz DVUXIJRPERZHDT-UHFFFAOYSA-N 1 2 488.650 5.040 50 0 JKAALO Cc1cc(NS(=O)(=O)c2ccc(Nc3cc(C)[nH+]c4cc(C(F)(F)F)ccc34)cc2)no1 ZINC000012414126 555977092 /nfs/dbraw/zinc/97/70/92/555977092.db2.gz HZSYOZFOSJGCQY-UHFFFAOYSA-N 1 2 462.453 5.403 50 0 JKAALO CCn1c2ccccc2c2cc([P@@](=[NH+]c3ccccc3)(N3CCCCC3)C(C)(C)C)ccc21 ZINC000012524740 555994022 /nfs/dbraw/zinc/99/40/22/555994022.db2.gz YEVXNPZDOVVOIH-MGBGTMOVSA-N 1 2 457.602 8.172 50 0 JKAALO CCn1c2ccccc2c2cc([P@](=[NH+]c3ccc(F)cc3)(N3CCCCC3)C(C)(C)C)ccc21 ZINC000012524739 555994060 /nfs/dbraw/zinc/99/40/60/555994060.db2.gz CBSNHRLJSQFSIO-UMSFTDKQSA-N 1 2 475.592 8.311 50 0 JKAALO CSc1ccc(C[N@H+](C)CC(=O)N2N=C(c3ccc4ccccc4c3)C[C@@H]2c2ccccc2)cc1 ZINC000012532457 556002815 /nfs/dbraw/zinc/00/28/15/556002815.db2.gz GLVNPTQBEKZSGM-GDLZYMKVSA-N 1 2 479.649 6.371 50 0 JKAALO CSc1ccc(C[N@@H+](C)CC(=O)N2N=C(c3ccc4ccccc4c3)C[C@@H]2c2ccccc2)cc1 ZINC000012532457 556002819 /nfs/dbraw/zinc/00/28/19/556002819.db2.gz GLVNPTQBEKZSGM-GDLZYMKVSA-N 1 2 479.649 6.371 50 0 JKAALO Cc1oc(-c2ccc(C(=O)N[C@@H](C)c3ccccc3)cc2)nc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000015785911 556005170 /nfs/dbraw/zinc/00/51/70/556005170.db2.gz HQWSLGQHEZASIX-QFIPXVFZSA-N 1 2 480.612 5.463 50 0 JKAALO C[C@H](NC(=O)c1c2ccccc2nc2c1C[N@H+](Cc1ccccc1)CC2)C12CC3CC(CC(C3)C1)C2 ZINC000012542193 556017425 /nfs/dbraw/zinc/01/74/25/556017425.db2.gz SOPQLEUSDXUFKI-GBDSAGLOSA-N 1 2 479.668 6.128 50 0 JKAALO C[C@H](NC(=O)c1c2ccccc2nc2c1C[N@@H+](Cc1ccccc1)CC2)C12CC3CC(CC(C3)C1)C2 ZINC000012542193 556017427 /nfs/dbraw/zinc/01/74/27/556017427.db2.gz SOPQLEUSDXUFKI-GBDSAGLOSA-N 1 2 479.668 6.128 50 0 JKAALO Cc1ccc(Nc2cc(Nc3ccc(NS(=O)(=O)c4ccc(F)cc4F)cc3)[nH+]c(C)n2)cc1 ZINC000015838415 556022002 /nfs/dbraw/zinc/02/20/02/556022002.db2.gz JVHLHGQTUDIPMK-UHFFFAOYSA-N 1 2 481.528 5.660 50 0 JKAALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)Nc4cc(Cl)ccc4C)cc3)nc(C)[nH+]2)cc1 ZINC000015838416 556022089 /nfs/dbraw/zinc/02/20/89/556022089.db2.gz CKBHAAIRVJFYPF-UHFFFAOYSA-N 1 2 472.980 7.186 50 0 JKAALO Cc1ccc(Nc2cc(Nc3ccc(NC(=O)Nc4cc(Cl)ccc4C)cc3)[nH+]c(C)n2)cc1 ZINC000015838416 556022093 /nfs/dbraw/zinc/02/20/93/556022093.db2.gz CKBHAAIRVJFYPF-UHFFFAOYSA-N 1 2 472.980 7.186 50 0 JKAALO COC(=O)c1c(NC(=O)c2ccc(Oc3ccccc3)cc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153735 556024628 /nfs/dbraw/zinc/02/46/28/556024628.db2.gz JIHNTALXYZAABC-UHFFFAOYSA-N 1 2 498.604 6.138 50 0 JKAALO COC(=O)c1c(NC(=O)c2ccc(Oc3ccccc3)cc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153735 556024629 /nfs/dbraw/zinc/02/46/29/556024629.db2.gz JIHNTALXYZAABC-UHFFFAOYSA-N 1 2 498.604 6.138 50 0 JKAALO Cc1nc2n(n1)C(=O)C([C@@H](c1cccc(Cl)c1)[NH+]1CCC(Cc3ccccc3)CC1)S2 ZINC000023157736 556026137 /nfs/dbraw/zinc/02/61/37/556026137.db2.gz WRNSLZRRGPDKQR-OAQYLSRUSA-N 1 2 453.011 5.502 50 0 JKAALO Cc1nc2n(n1)C(=O)C([C@H](c1cccc(Cl)c1)[NH+]1CCC(Cc3ccccc3)CC1)S2 ZINC000023157733 556026247 /nfs/dbraw/zinc/02/62/47/556026247.db2.gz WRNSLZRRGPDKQR-NRFANRHFSA-N 1 2 453.011 5.502 50 0 JKAALO COc1cccc([C@H](c2oc3ccccc3c2NC(=O)c2ccc(C)cc2)[NH+]2CCOCC2)c1 ZINC000015859577 556030763 /nfs/dbraw/zinc/03/07/63/556030763.db2.gz OFOIIOXGRPFXKK-AREMUKBSSA-N 1 2 456.542 5.424 50 0 JKAALO CC(=O)N(c1nc(CSc2nnc([C@@H](C)[NH+](C)C)n2-c2ccc(F)cc2)cs1)c1ccccc1 ZINC000012550529 556031712 /nfs/dbraw/zinc/03/17/12/556031712.db2.gz PVHDVFPWMKQFLT-MRXNPFEDSA-N 1 2 496.637 5.462 50 0 JKAALO Cn1cc[nH+]c1[C@H](NC(=O)c1ccc(COc2ccc3ccccc3c2)o1)c1ccc(Cl)cc1 ZINC000012551162 556032652 /nfs/dbraw/zinc/03/26/52/556032652.db2.gz VLRVXHKROIXMBD-RUZDIDTESA-N 1 2 471.944 5.918 50 0 JKAALO O=C(c1c(F)cccc1Cl)N1CC[NH+](CCOC(c2ccccc2)c2ccccc2)CC1 ZINC000023324725 556041323 /nfs/dbraw/zinc/04/13/23/556041323.db2.gz KTIXUAPQCBBCRM-UHFFFAOYSA-N 1 2 452.957 5.043 50 0 JKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)Nc3ccccc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023324965 556041389 /nfs/dbraw/zinc/04/13/89/556041389.db2.gz KGUIOMMDBNCTOF-AREMUKBSSA-N 1 2 464.009 5.756 50 0 JKAALO Cc1ccc(C(=O)N2CC[NH+](C[C@@H](OCc3cccc(C)c3)c3ccc(Cl)cc3)CC2)cc1 ZINC000023329696 556042293 /nfs/dbraw/zinc/04/22/93/556042293.db2.gz PRZGUZRJDCWWRV-HHHXNRCGSA-N 1 2 463.021 5.673 50 0 JKAALO O=C(COc1ccc(Cl)cc1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023329800 556042297 /nfs/dbraw/zinc/04/22/97/556042297.db2.gz HBNDIBQLEVWFSO-RUZDIDTESA-N 1 2 455.385 5.306 50 0 JKAALO O=C(c1cc(Cl)cc(Cl)c1)N1CC[NH+](CCOC(c2ccccc2)c2ccccc2)CC1 ZINC000023329589 556042330 /nfs/dbraw/zinc/04/23/30/556042330.db2.gz VASWJQVZYBWYIR-UHFFFAOYSA-N 1 2 469.412 5.557 50 0 JKAALO Cc1ccc(C(=O)N2CC[NH+](C[C@H](OCc3cccc(C)c3)c3ccc(Cl)cc3)CC2)cc1 ZINC000023329699 556042335 /nfs/dbraw/zinc/04/23/35/556042335.db2.gz PRZGUZRJDCWWRV-MHZLTWQESA-N 1 2 463.021 5.673 50 0 JKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)Nc3cccc(C)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000023331978 556042935 /nfs/dbraw/zinc/04/29/35/556042935.db2.gz SHUOPRARJAPGOQ-HHHXNRCGSA-N 1 2 478.036 6.064 50 0 JKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3cccc(F)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000023331924 556042947 /nfs/dbraw/zinc/04/29/47/556042947.db2.gz WQIFYTGYMROZEP-AREMUKBSSA-N 1 2 466.984 5.503 50 0 JKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)Nc3cccc(C)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000023331976 556043003 /nfs/dbraw/zinc/04/30/03/556043003.db2.gz SHUOPRARJAPGOQ-MHZLTWQESA-N 1 2 478.036 6.064 50 0 JKAALO CCc1ccc(C(=O)N2CC[NH+](C[C@H](OCc3cccc(C)c3)c3ccc(Cl)cc3)CC2)cc1 ZINC000023333886 556043680 /nfs/dbraw/zinc/04/36/80/556043680.db2.gz AWZHUKLCAFSSRH-NDEPHWFRSA-N 1 2 477.048 5.927 50 0 JKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)[C@H]3C[C@H]3c3ccccc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023334343 556043956 /nfs/dbraw/zinc/04/39/56/556043956.db2.gz PXKNLFBGPVEJFH-AWCRTANDSA-N 1 2 489.059 5.854 50 0 JKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3ccc(C)cc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023335005 556044198 /nfs/dbraw/zinc/04/41/98/556044198.db2.gz KMNMTZTYCBSPBC-MHZLTWQESA-N 1 2 479.020 5.373 50 0 JKAALO COc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3ccc(C)cc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023335006 556044329 /nfs/dbraw/zinc/04/43/29/556044329.db2.gz KMNMTZTYCBSPBC-HHHXNRCGSA-N 1 2 479.020 5.373 50 0 JKAALO O=C(c1ccccc1)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023334801 556044352 /nfs/dbraw/zinc/04/43/52/556044352.db2.gz HOIKFINJFIDGQS-VWLOTQADSA-N 1 2 470.947 5.334 50 0 JKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3ccc(Cl)nc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023335514 556044887 /nfs/dbraw/zinc/04/48/87/556044887.db2.gz LNIGEDJXQQQBDQ-XMMPIXPASA-N 1 2 484.427 5.413 50 0 JKAALO CC[C@@H](C(=O)N1CC[NH+](C[C@@H](OCc2cccc(C)c2)c2ccc(Cl)cc2)CC1)c1ccccc1 ZINC000023335521 556044951 /nfs/dbraw/zinc/04/49/51/556044951.db2.gz SPOIZOYMUPDYBA-FQLXRVMXSA-N 1 2 491.075 6.244 50 0 JKAALO O=C(c1ccc(C(F)(F)F)c(F)c1)N1CC[NH+](CCOC(c2ccccc2)c2ccccc2)CC1 ZINC000023335849 556045488 /nfs/dbraw/zinc/04/54/88/556045488.db2.gz IEVUUTGYBPRVJZ-UHFFFAOYSA-N 1 2 486.509 5.409 50 0 JKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3cc(F)ccc3C)CC2)c2ccc(Cl)cc2)c1 ZINC000023335843 556045531 /nfs/dbraw/zinc/04/55/31/556045531.db2.gz JWNWQJWCOJODPW-HHHXNRCGSA-N 1 2 481.011 5.812 50 0 JKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3ccc(F)cc3)CC2)OCc2cccc(Cl)c2)c1 ZINC000023336087 556045715 /nfs/dbraw/zinc/04/57/15/556045715.db2.gz DFYGWQUDQZYJLN-SANMLTNESA-N 1 2 482.983 5.204 50 0 JKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3cc(F)cc(F)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000023336382 556046191 /nfs/dbraw/zinc/04/61/91/556046191.db2.gz HRPTUNCQRKPALC-SANMLTNESA-N 1 2 484.974 5.643 50 0 JKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3cccnc3Cl)CC2)c2ccc(Cl)cc2)c1 ZINC000023336243 556046219 /nfs/dbraw/zinc/04/62/19/556046219.db2.gz COHYZUROFIXDRF-DEOSSOPVSA-N 1 2 484.427 5.413 50 0 JKAALO O=C(Nc1c(F)cc(F)cc1F)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023336751 556046700 /nfs/dbraw/zinc/04/67/00/556046700.db2.gz PIPQMGZFBAQRGX-HSZRJFAPSA-N 1 2 459.899 5.696 50 0 JKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3cc(F)ccc3F)CC2)c2ccc(Cl)cc2)c1 ZINC000023336640 556046790 /nfs/dbraw/zinc/04/67/90/556046790.db2.gz MHGZBGWQIXHXNE-AREMUKBSSA-N 1 2 484.974 5.643 50 0 JKAALO C[C@H](c1nnc(SCC(=O)N[C@@H](C)c2cccc3ccccc32)n1-c1ccc(F)cc1)[NH+](C)C ZINC000012558548 556048312 /nfs/dbraw/zinc/04/83/12/556048312.db2.gz BITPSUUHHAPOGA-ZWKOTPCHSA-N 1 2 477.609 5.152 50 0 JKAALO COc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3ccc(-n4cc[nH+]c4)cc3)[C@@H]2c2ccccc2OC)cc1 ZINC000012558963 556049003 /nfs/dbraw/zinc/04/90/03/556049003.db2.gz QYIJVGJMSCKFPB-NAKRPHOHSA-N 1 2 496.567 5.013 50 0 JKAALO CCn1c2ccccc2[nH+]c1CCc1cccc(NS(=O)(=O)c2ccc(CC(C)C)cc2)c1 ZINC000015870483 556050070 /nfs/dbraw/zinc/05/00/70/556050070.db2.gz AAECFGZGNZKOMO-UHFFFAOYSA-N 1 2 461.631 5.841 50 0 JKAALO O=S(=O)(c1cc(Cl)c(Cl)cc1Cl)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000023379143 556050210 /nfs/dbraw/zinc/05/02/10/556050210.db2.gz SAUYANVOZPFYOI-UHFFFAOYSA-N 1 2 495.859 5.743 50 0 JKAALO COc1ccc(S(=O)(=O)Nc2ccc(CCc3[nH]c4ccc(C)cc4[nH+]3)cc2)cc1Cl ZINC000015870703 556050532 /nfs/dbraw/zinc/05/05/32/556050532.db2.gz ALODQHNDZDMSLO-UHFFFAOYSA-N 1 2 455.967 5.119 50 0 JKAALO CCCn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2ccc(C(C)C)cc2)cc1 ZINC000015870761 556051035 /nfs/dbraw/zinc/05/10/35/556051035.db2.gz YIQWBIMOFUIMKX-UHFFFAOYSA-N 1 2 461.631 6.156 50 0 JKAALO COc1ccc(C(=O)N2CC[NH+](C[C@@H](OCc3cccc(C)c3)c3ccc(Cl)cc3)CC2)cc1F ZINC000023428881 556055115 /nfs/dbraw/zinc/05/51/15/556055115.db2.gz FAOIZBIPWHWEKC-HHHXNRCGSA-N 1 2 497.010 5.512 50 0 JKAALO O=C(c1ccccc1F)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023429421 556055202 /nfs/dbraw/zinc/05/52/02/556055202.db2.gz PZYZZKUUGFPMFF-RUZDIDTESA-N 1 2 488.937 5.473 50 0 JKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3ccccc3Cl)CC2)c2ccc(Cl)cc2)c1 ZINC000023429792 556055474 /nfs/dbraw/zinc/05/54/74/556055474.db2.gz DMGFWHJEGPFHCY-SANMLTNESA-N 1 2 499.438 5.718 50 0 JKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3ccccc3Cl)CC2)OCc2cccc(Cl)c2)c1 ZINC000023431681 556056186 /nfs/dbraw/zinc/05/61/86/556056186.db2.gz PGXANYSQFNMVRH-SANMLTNESA-N 1 2 499.438 5.718 50 0 JKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3cc(F)ccc3C)CC2)OCc2cccc(Cl)c2)c1 ZINC000023432886 556056666 /nfs/dbraw/zinc/05/66/66/556056666.db2.gz GWAJEOKPNHJNRK-HHHXNRCGSA-N 1 2 497.010 5.512 50 0 JKAALO O=C(c1cc2ccccc2s1)N1CC[NH+](CCOC(c2ccccc2)c2ccccc2)CC1 ZINC000023452685 556066549 /nfs/dbraw/zinc/06/65/49/556066549.db2.gz OABVEQQHBHFSKN-UHFFFAOYSA-N 1 2 456.611 5.465 50 0 JKAALO Cc1cc(C(=O)N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2ccccc2n1 ZINC000012568421 556069066 /nfs/dbraw/zinc/06/90/66/556069066.db2.gz XYMWYLHXLAXKMA-UHFFFAOYSA-N 1 2 457.524 5.369 50 0 JKAALO Cc1ccccc1CC(=O)N1CC[NH+](Cc2cccc(-c3noc(-c4cccc(Cl)c4)n3)c2)CC1 ZINC000023461719 556072388 /nfs/dbraw/zinc/07/23/88/556072388.db2.gz PSLXZCIFBRVWTP-UHFFFAOYSA-N 1 2 487.003 5.252 50 0 JKAALO Cc1ccc2c(CSc3nnc([C@H](C)[NH+](C)C)n3-c3ccc(F)cc3)cc(=O)oc2c1C ZINC000023483168 556075036 /nfs/dbraw/zinc/07/50/36/556075036.db2.gz ZNTCQICJEINPGQ-INIZCTEOSA-N 1 2 452.555 5.045 50 0 JKAALO COc1ccccc1NC(=O)c1c(NC(=O)C[NH+]2CCCCC2)sc2c1CC[C@H](C(C)(C)C)C2 ZINC000015946079 556082194 /nfs/dbraw/zinc/08/21/94/556082194.db2.gz NZTPXGOWZYFJGB-SFHVURJKSA-N 1 2 483.678 5.584 50 0 JKAALO CCOc1ccc(NC(=O)c2c(NC(=O)C[NH+]3CCCCC3)sc3c2CC[C@@H](C(C)(C)C)C3)cc1 ZINC000015946772 556083565 /nfs/dbraw/zinc/08/35/65/556083565.db2.gz YKDBHHNPDKPYMP-LJQANCHMSA-N 1 2 497.705 5.975 50 0 JKAALO Cc1ccc(Cl)c(NC(=O)CSc2nnc([C@@H](C)[NH+](C)C)n2-c2ccc(F)cc2)c1Cl ZINC000012591796 556087570 /nfs/dbraw/zinc/08/75/70/556087570.db2.gz STPUCLHFUSUMCB-CYBMUJFWSA-N 1 2 482.412 5.375 50 0 JKAALO COc1ccc(C(C)(C)C)cc1NC(=O)CSc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1 ZINC000012595325 556089647 /nfs/dbraw/zinc/08/96/47/556089647.db2.gz NDAKPZUJIFSTFA-MRXNPFEDSA-N 1 2 485.629 5.066 50 0 JKAALO C[C@H](c1nnc(S[C@@H](C(=O)N2CCCC2)c2ccccc2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000012616716 556091278 /nfs/dbraw/zinc/09/12/78/556091278.db2.gz JDIKHLORUBOURS-HYBUGGRVSA-N 1 2 493.652 5.409 50 0 JKAALO C[C@@H](c1nnc(S[C@@H](C(=O)N2CCCC2)c2ccccc2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000012616719 556091313 /nfs/dbraw/zinc/09/13/13/556091313.db2.gz JDIKHLORUBOURS-GBXCKJPGSA-N 1 2 493.652 5.409 50 0 JKAALO CC[N@@H+](Cc1ccccc1)Cn1c2cc(S(=O)(=O)Nc3ccccc3OC)ccc2oc1=S ZINC000012618836 556091692 /nfs/dbraw/zinc/09/16/92/556091692.db2.gz WJIQCNDLKNJYHC-UHFFFAOYSA-N 1 2 483.615 5.253 50 0 JKAALO CC[N@H+](Cc1ccccc1)Cn1c2cc(S(=O)(=O)Nc3ccccc3OC)ccc2oc1=S ZINC000012618836 556091699 /nfs/dbraw/zinc/09/16/99/556091699.db2.gz WJIQCNDLKNJYHC-UHFFFAOYSA-N 1 2 483.615 5.253 50 0 JKAALO COc1cccc2cc([C@H](C)N(CCC[NH+]3CCOCC3)C(=S)Nc3ccccc3C)oc21 ZINC000015961382 556092809 /nfs/dbraw/zinc/09/28/09/556092809.db2.gz AHPJWHBNUOESKW-FQEVSTJZSA-N 1 2 467.635 5.232 50 0 JKAALO COc1cccc2cc([C@@H](C)N(CCC[NH+]3CCOCC3)C(=S)Nc3cccc(C)c3)oc21 ZINC000015961384 556092862 /nfs/dbraw/zinc/09/28/62/556092862.db2.gz IBZRLGFGTNOTEM-HXUWFJFHSA-N 1 2 467.635 5.232 50 0 JKAALO C[C@@H](c1nnc(SCc2ccccc2OC(F)F)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000012640839 556096327 /nfs/dbraw/zinc/09/63/27/556096327.db2.gz ZXYJHYNMEIUJTB-INIZCTEOSA-N 1 2 462.541 5.847 50 0 JKAALO O=c1[nH]c(C[NH+]2CCC(c3nc4cc(Cl)ccc4s3)CC2)nc2cc(C(F)(F)F)ccc12 ZINC000023956385 556105273 /nfs/dbraw/zinc/10/52/73/556105273.db2.gz RIWUCACCRBEXFW-UHFFFAOYSA-N 1 2 478.927 5.997 50 0 JKAALO Cc1ccc(NC(=O)Cc2nc(C[NH+]3CCC(c4nc5ccccc5s4)CC3)cs2)cc1 ZINC000012758651 556108601 /nfs/dbraw/zinc/10/86/01/556108601.db2.gz LKAFCDYKUFRGMR-UHFFFAOYSA-N 1 2 462.644 5.622 50 0 JKAALO COc1ccc(-c2nc(CSc3nnc([C@H](C)[NH+](C)C)n3-c3ccc(F)cc3)cs2)cc1OC ZINC000023974762 556109616 /nfs/dbraw/zinc/10/96/16/556109616.db2.gz YBAXXJJFTZQVKW-HNNXBMFYSA-N 1 2 499.637 5.462 50 0 JKAALO CC(=O)N(c1nc(C[N@@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)cs1)c1c(C)cc(C)cc1C ZINC000023989414 556113084 /nfs/dbraw/zinc/11/30/84/556113084.db2.gz JTIONBZIIFREEH-OAQYLSRUSA-N 1 2 490.698 6.742 50 0 JKAALO CC(=O)N(c1nc(C[N@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)cs1)c1c(C)cc(C)cc1C ZINC000023989414 556113087 /nfs/dbraw/zinc/11/30/87/556113087.db2.gz JTIONBZIIFREEH-OAQYLSRUSA-N 1 2 490.698 6.742 50 0 JKAALO CC(=O)N(c1nc(C[N@@H+]2CCC[C@H](c3nc4ccccc4s3)C2)cs1)c1c(C)cc(C)cc1C ZINC000023989415 556113131 /nfs/dbraw/zinc/11/31/31/556113131.db2.gz JTIONBZIIFREEH-NRFANRHFSA-N 1 2 490.698 6.742 50 0 JKAALO CC(=O)N(c1nc(C[N@H+]2CCC[C@H](c3nc4ccccc4s3)C2)cs1)c1c(C)cc(C)cc1C ZINC000023989415 556113133 /nfs/dbraw/zinc/11/31/33/556113133.db2.gz JTIONBZIIFREEH-NRFANRHFSA-N 1 2 490.698 6.742 50 0 JKAALO O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1C[N@@H+]1CCc2sccc2[C@H]1c1ccccc1 ZINC000023989455 556113455 /nfs/dbraw/zinc/11/34/55/556113455.db2.gz WUTWJSRQPOPLRK-AREMUKBSSA-N 1 2 479.605 5.149 50 0 JKAALO O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1C[N@H+]1CCc2sccc2[C@H]1c1ccccc1 ZINC000023989455 556113458 /nfs/dbraw/zinc/11/34/58/556113458.db2.gz WUTWJSRQPOPLRK-AREMUKBSSA-N 1 2 479.605 5.149 50 0 JKAALO O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[N@@H+]1CCc2sccc2[C@@H]1c1cccs1 ZINC000012799227 556113982 /nfs/dbraw/zinc/11/39/82/556113982.db2.gz PHMQXRAVPWYVOC-LEAFIULHSA-N 1 2 499.661 5.405 50 0 JKAALO O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[N@H+]1CCc2sccc2[C@@H]1c1cccs1 ZINC000012799227 556113986 /nfs/dbraw/zinc/11/39/86/556113986.db2.gz PHMQXRAVPWYVOC-LEAFIULHSA-N 1 2 499.661 5.405 50 0 JKAALO C[N@@H+](CC(=O)Nc1c(Cl)cccc1Cl)C[C@H](O)COc1ccc(Oc2ccccc2)cc1 ZINC000012819239 556115559 /nfs/dbraw/zinc/11/55/59/556115559.db2.gz IYLGWWVBKRTKPY-KRWDZBQOSA-N 1 2 475.372 5.096 50 0 JKAALO C[N@H+](CC(=O)Nc1c(Cl)cccc1Cl)C[C@H](O)COc1ccc(Oc2ccccc2)cc1 ZINC000012819239 556115560 /nfs/dbraw/zinc/11/55/60/556115560.db2.gz IYLGWWVBKRTKPY-KRWDZBQOSA-N 1 2 475.372 5.096 50 0 JKAALO C[C@@H](Sc1nnc([C@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1)C(=O)N(C)Cc1cccc(F)c1 ZINC000024093190 556120999 /nfs/dbraw/zinc/12/09/99/556120999.db2.gz HLPCHFUDCPFIPY-RBUKOAKNSA-N 1 2 499.631 5.232 50 0 JKAALO COc1ccc(OC)c([C@H](C)[NH2+]Cc2nc(=O)c3c(-c4ccccc4Cl)csc3[nH]2)c1 ZINC000012907766 556126816 /nfs/dbraw/zinc/12/68/16/556126816.db2.gz DEXQIASHXPGMTB-ZDUSSCGKSA-N 1 2 455.967 5.173 50 0 JKAALO COc1ccc(NC(=O)[C@H](C)Sc2nnc([C@@H](C)[NH+](C)C)n2-c2ccc(Cl)cc2)cc1Cl ZINC000024228518 556127644 /nfs/dbraw/zinc/12/76/44/556127644.db2.gz GFMMZBLDBPWIEE-KGLIPLIRSA-N 1 2 494.448 5.325 50 0 JKAALO CC(C)c1ccccc1NC(=O)C[N@@H+]1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000012927552 556145547 /nfs/dbraw/zinc/14/55/47/556145547.db2.gz IZQLSEZUMORSJQ-UHFFFAOYSA-N 1 2 454.924 5.028 50 0 JKAALO CC(C)c1ccccc1NC(=O)C[N@H+]1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000012927552 556145551 /nfs/dbraw/zinc/14/55/51/556145551.db2.gz IZQLSEZUMORSJQ-UHFFFAOYSA-N 1 2 454.924 5.028 50 0 JKAALO C[C@H](c1nnc(SCCCC(=O)c2cccs2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000024918710 556163145 /nfs/dbraw/zinc/16/31/45/556163145.db2.gz CEACOEXGKLDDDH-QGZVFWFLSA-N 1 2 458.628 5.770 50 0 JKAALO Cc1ccc(-c2nc(CSc3nnc([C@@H](C)[NH+]4CCCCC4)n3-c3ccc(F)cc3)no2)cc1 ZINC000025063635 556177774 /nfs/dbraw/zinc/17/77/74/556177774.db2.gz CGZMYDIDCIJKMW-GOSISDBHSA-N 1 2 478.597 5.604 50 0 JKAALO C[C@@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)CCC2 ZINC000016920051 556180363 /nfs/dbraw/zinc/18/03/63/556180363.db2.gz CNVLECUWISMTSP-JKSUJKDBSA-N 1 2 470.042 5.151 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@H+](CC(=O)Nc1ccccc1C(F)(F)F)CC2 ZINC000012987325 556181476 /nfs/dbraw/zinc/18/14/76/556181476.db2.gz XHYPYCRMDVKXPF-QHCPKHFHSA-N 1 2 476.520 5.370 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@@H+](CC(=O)Nc1ccccc1C(F)(F)F)CC2 ZINC000012987325 556181481 /nfs/dbraw/zinc/18/14/81/556181481.db2.gz XHYPYCRMDVKXPF-QHCPKHFHSA-N 1 2 476.520 5.370 50 0 JKAALO COc1cc(Cl)c(C)cc1NC(=O)C[N@@H+]1CCc2cc(OC)c(OC)cc2[C@@H]1c1cccs1 ZINC000012989976 556183479 /nfs/dbraw/zinc/18/34/79/556183479.db2.gz JWHMXUIXEKDSAG-RUZDIDTESA-N 1 2 487.021 5.322 50 0 JKAALO COc1cc(Cl)c(C)cc1NC(=O)C[N@H+]1CCc2cc(OC)c(OC)cc2[C@@H]1c1cccs1 ZINC000012989976 556183482 /nfs/dbraw/zinc/18/34/82/556183482.db2.gz JWHMXUIXEKDSAG-RUZDIDTESA-N 1 2 487.021 5.322 50 0 JKAALO O=C(c1ccc(F)c(F)c1)N1CC[NH+](Cc2cccc(-c3noc(-c4cccc(Cl)c4)n3)c2)CC1 ZINC000025145154 556183924 /nfs/dbraw/zinc/18/39/24/556183924.db2.gz NPTFUUARJVDPEI-UHFFFAOYSA-N 1 2 494.929 5.293 50 0 JKAALO O=C(c1cc(F)cc(F)c1)N1CC[NH+](Cc2cccc(-c3noc(-c4cccc(Cl)c4)n3)c2)CC1 ZINC000025145451 556184180 /nfs/dbraw/zinc/18/41/80/556184180.db2.gz VEEOONQDCHZZIH-UHFFFAOYSA-N 1 2 494.929 5.293 50 0 JKAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@H+](CC(=O)Nc1ccc(SC)cc1)CC2 ZINC000012993982 556186853 /nfs/dbraw/zinc/18/68/53/556186853.db2.gz BNUNKDALIUWJPT-XMMPIXPASA-N 1 2 454.617 5.073 50 0 JKAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@@H+](CC(=O)Nc1ccc(SC)cc1)CC2 ZINC000012993982 556186856 /nfs/dbraw/zinc/18/68/56/556186856.db2.gz BNUNKDALIUWJPT-XMMPIXPASA-N 1 2 454.617 5.073 50 0 JKAALO CCOC(=O)c1ccc(-n2c[nH+]c3cc(C)c(C)cc32)c(NC(=O)c2c(OC)cccc2OC)c1 ZINC000025154090 556195234 /nfs/dbraw/zinc/19/52/34/556195234.db2.gz MPQBWXAXVPLQHL-UHFFFAOYSA-N 1 2 473.529 5.089 50 0 JKAALO Cc1cc(N2CCCCC2)nc(Nc2ccc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc2)[nH+]1 ZINC000017013810 556203789 /nfs/dbraw/zinc/20/37/89/556203789.db2.gz GYRJCFIFKVAXAD-UHFFFAOYSA-N 1 2 499.640 5.987 50 0 JKAALO O=C(NCCc1c[nH+]c[nH]1)c1cc(-c2ccccc2)n(-c2nc(-c3ccc(Cl)cc3)cs2)n1 ZINC000025186134 556204439 /nfs/dbraw/zinc/20/44/39/556204439.db2.gz CJDKUROMNZOQLD-UHFFFAOYSA-N 1 2 474.977 5.012 50 0 JKAALO O=C(NCCc1c[nH]c[nH+]1)c1cc(-c2ccccc2)n(-c2nc(-c3ccc(Cl)cc3)cs2)n1 ZINC000025186134 556204440 /nfs/dbraw/zinc/20/44/40/556204440.db2.gz CJDKUROMNZOQLD-UHFFFAOYSA-N 1 2 474.977 5.012 50 0 JKAALO CC[C@H](c1nnc(SCC(=O)N2CC[C@@H](C)Sc3ccccc32)n1Cc1ccccc1)[NH+](C)C ZINC000013015396 556206790 /nfs/dbraw/zinc/20/67/90/556206790.db2.gz AWWSWVYVGAVFBK-TZIWHRDSSA-N 1 2 495.718 5.349 50 0 JKAALO COc1ccccc1[C@@H]1Oc2ccc(Cl)cc2C2=C1[C@@H](c1ccccc1OC)N1NC=NC1=[NH+]2 ZINC000025575336 556222595 /nfs/dbraw/zinc/22/25/95/556222595.db2.gz OIODIVAEPSRRCX-RPBOFIJWSA-N 1 2 472.932 5.161 50 0 JKAALO Cc1ccc2[nH+]c(COc3cccc(C(=O)N4CC=C(c5c[nH]c6ncccc56)CC4)c3)cn2c1 ZINC000025613119 556227778 /nfs/dbraw/zinc/22/77/78/556227778.db2.gz FFLGQKGQYGOZSX-UHFFFAOYSA-N 1 2 463.541 5.028 50 0 JKAALO O=C(c1cc(-c2ccc(Cl)s2)nc2ccccc21)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000025702572 556231115 /nfs/dbraw/zinc/23/11/15/556231115.db2.gz KNYMYNIGDHAENA-UHFFFAOYSA-N 1 2 492.000 5.303 50 0 JKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@H](c1ccccc1)[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000013037999 556233945 /nfs/dbraw/zinc/23/39/45/556233945.db2.gz GKAZXIDWDVJPBY-QHCPKHFHSA-N 1 2 473.926 5.861 50 0 JKAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H](c1ccccc1)[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000013038000 556233953 /nfs/dbraw/zinc/23/39/53/556233953.db2.gz GKAZXIDWDVJPBY-HSZRJFAPSA-N 1 2 473.926 5.861 50 0 JKAALO Cc1ccc(-n2c[nH+]c3cc(Nc4nnc(-c5ccc(Cl)cc5)c5ccccc45)ccc32)cc1 ZINC000017180512 556234723 /nfs/dbraw/zinc/23/47/23/556234723.db2.gz CFRQIDBQPQXTEA-UHFFFAOYSA-N 1 2 461.956 7.341 50 0 JKAALO COc1ccc(OC)c([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccs2)N2NC=NC2=[NH+]3)c1 ZINC000025784102 556236148 /nfs/dbraw/zinc/23/61/48/556236148.db2.gz FQXZFXWNCSZHQP-XZOQPEGZSA-N 1 2 478.961 5.223 50 0 JKAALO Cc1cccc(N2CC[NH+](CC(=O)N3N=C(c4cc5ccccc5o4)C[C@H]3c3ccco3)CC2)c1C ZINC000013038816 556238104 /nfs/dbraw/zinc/23/81/04/556238104.db2.gz FENNNSIRTPLIJC-VWLOTQADSA-N 1 2 482.584 5.143 50 0 JKAALO COc1ccc(C[N@H+](C)[C@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)cc1OC ZINC000013039731 556241286 /nfs/dbraw/zinc/24/12/86/556241286.db2.gz QETOMBXYXBVLLA-QHCPKHFHSA-N 1 2 492.925 6.188 50 0 JKAALO COc1ccc(C[N@@H+](C)[C@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)cc1OC ZINC000013039731 556241291 /nfs/dbraw/zinc/24/12/91/556241291.db2.gz QETOMBXYXBVLLA-QHCPKHFHSA-N 1 2 492.925 6.188 50 0 JKAALO CSc1ccc2c(c1)N(C(=O)C[NH+]1CCN(c3cccc(C)c3C)CC1)c1ccccc1S2 ZINC000013041144 556246035 /nfs/dbraw/zinc/24/60/35/556246035.db2.gz IERPAWDNZRTQPV-UHFFFAOYSA-N 1 2 475.683 5.977 50 0 JKAALO CCCCOc1ccc(S(=O)(=O)Nc2ccc(Nc3nc(N4CCCCC4)cc(C)[nH+]3)cc2)cc1 ZINC000017271012 556249870 /nfs/dbraw/zinc/24/98/70/556249870.db2.gz ICLLQESQEKNSAL-UHFFFAOYSA-N 1 2 495.649 5.499 50 0 JKAALO COc1cccc(C[N@H+](C)CC(=O)Nc2ccc(Sc3cc(C)ccc3C)cc2)c1OC ZINC000013056020 556250706 /nfs/dbraw/zinc/25/07/06/556250706.db2.gz XIWOUUVDFLFUFW-UHFFFAOYSA-N 1 2 450.604 5.542 50 0 JKAALO COc1cccc(C[N@@H+](C)CC(=O)Nc2ccc(Sc3cc(C)ccc3C)cc2)c1OC ZINC000013056020 556250707 /nfs/dbraw/zinc/25/07/07/556250707.db2.gz XIWOUUVDFLFUFW-UHFFFAOYSA-N 1 2 450.604 5.542 50 0 JKAALO COc1ccc([C@@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)[N@H+]2C[C@@H](C)O[C@@H](C)C2)cc1 ZINC000013059209 556255172 /nfs/dbraw/zinc/25/51/72/556255172.db2.gz GGOZONKTNSXQDC-ATLLOTDBSA-N 1 2 464.631 5.824 50 0 JKAALO COc1ccc([C@@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)[N@@H+]2C[C@@H](C)O[C@@H](C)C2)cc1 ZINC000013059209 556255175 /nfs/dbraw/zinc/25/51/75/556255175.db2.gz GGOZONKTNSXQDC-ATLLOTDBSA-N 1 2 464.631 5.824 50 0 JKAALO CCC(C)(C)C1CCC2(CC1)NC(=O)N(C[N@@H+]1CCC[C@H](c3nc4ccccc4s3)C1)C2=O ZINC000013062138 556257225 /nfs/dbraw/zinc/25/72/25/556257225.db2.gz BLDJLVGQWZBAAV-IXQXIYAPSA-N 1 2 468.667 5.350 50 0 JKAALO CCC(C)(C)C1CCC2(CC1)NC(=O)N(C[N@H+]1CCC[C@H](c3nc4ccccc4s3)C1)C2=O ZINC000013062138 556257228 /nfs/dbraw/zinc/25/72/28/556257228.db2.gz BLDJLVGQWZBAAV-IXQXIYAPSA-N 1 2 468.667 5.350 50 0 JKAALO COc1ccc(C[N@H+](C)Cn2nc(-c3ccc(Cl)cc3)n(-c3ccccc3)c2=S)cc1 ZINC000013069351 556265882 /nfs/dbraw/zinc/26/58/82/556265882.db2.gz ZZPYSNUMUULIRC-UHFFFAOYSA-N 1 2 450.995 5.822 50 0 JKAALO COc1ccc(C[N@@H+](C)Cn2nc(-c3ccc(Cl)cc3)n(-c3ccccc3)c2=S)cc1 ZINC000013069351 556265884 /nfs/dbraw/zinc/26/58/84/556265884.db2.gz ZZPYSNUMUULIRC-UHFFFAOYSA-N 1 2 450.995 5.822 50 0 JKAALO Cc1cccc(-c2nn(C[N@@H+]3CCC[C@H]3c3ccc4c(c3)OCCO4)c(=S)n2-c2ccccc2)c1 ZINC000013070076 556267003 /nfs/dbraw/zinc/26/70/03/556267003.db2.gz OWBCKNBRZXXDSB-DEOSSOPVSA-N 1 2 484.625 5.945 50 0 JKAALO Cc1cccc(-c2nn(C[N@H+]3CCC[C@H]3c3ccc4c(c3)OCCO4)c(=S)n2-c2ccccc2)c1 ZINC000013070076 556267005 /nfs/dbraw/zinc/26/70/05/556267005.db2.gz OWBCKNBRZXXDSB-DEOSSOPVSA-N 1 2 484.625 5.945 50 0 JKAALO S=c1n(C[N@@H+]2CCC[C@@H]2c2cccs2)nc(-c2ccccc2)n1-c1ccc(Cl)cc1 ZINC000013070108 556267138 /nfs/dbraw/zinc/26/71/38/556267138.db2.gz RBYNURPPNCDPGO-HXUWFJFHSA-N 1 2 453.036 6.580 50 0 JKAALO S=c1n(C[N@H+]2CCC[C@@H]2c2cccs2)nc(-c2ccccc2)n1-c1ccc(Cl)cc1 ZINC000013070108 556267140 /nfs/dbraw/zinc/26/71/40/556267140.db2.gz RBYNURPPNCDPGO-HXUWFJFHSA-N 1 2 453.036 6.580 50 0 JKAALO Cc1ccc(C[N@H+](C)Cn2nc(COc3ccc(Cl)cc3)n(Cc3ccccc3)c2=S)cc1 ZINC000013070143 556267160 /nfs/dbraw/zinc/26/71/60/556267160.db2.gz YVYGULMSZACDBF-UHFFFAOYSA-N 1 2 479.049 6.093 50 0 JKAALO Cc1ccc(C[N@@H+](C)Cn2nc(COc3ccc(Cl)cc3)n(Cc3ccccc3)c2=S)cc1 ZINC000013070143 556267162 /nfs/dbraw/zinc/26/71/62/556267162.db2.gz YVYGULMSZACDBF-UHFFFAOYSA-N 1 2 479.049 6.093 50 0 JKAALO CCn1c(=S)n(C[N@H+](C)Cc2ccc(C(C)(C)C)cc2)nc1-c1ccc(Cl)cc1Cl ZINC000013072577 556271558 /nfs/dbraw/zinc/27/15/58/556271558.db2.gz QUXVDGAPZHPICP-UHFFFAOYSA-N 1 2 463.478 6.795 50 0 JKAALO CCn1c(=S)n(C[N@@H+](C)Cc2ccc(C(C)(C)C)cc2)nc1-c1ccc(Cl)cc1Cl ZINC000013072577 556271560 /nfs/dbraw/zinc/27/15/60/556271560.db2.gz QUXVDGAPZHPICP-UHFFFAOYSA-N 1 2 463.478 6.795 50 0 JKAALO S=c1n(C[N@@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)nc(-c2cccnc2)n1Cc1ccccc1 ZINC000013073410 556273111 /nfs/dbraw/zinc/27/31/11/556273111.db2.gz SPNITSDUQOLLNF-JOCHJYFZSA-N 1 2 498.681 5.971 50 0 JKAALO S=c1n(C[N@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)nc(-c2cccnc2)n1Cc1ccccc1 ZINC000013073410 556273117 /nfs/dbraw/zinc/27/31/17/556273117.db2.gz SPNITSDUQOLLNF-JOCHJYFZSA-N 1 2 498.681 5.971 50 0 JKAALO CCOc1ccc(-c2nn(C[N@H+](C)Cc3ccccc3C)c(=S)n2-c2ccccc2F)cc1 ZINC000013073533 556273433 /nfs/dbraw/zinc/27/34/33/556273433.db2.gz YPGGETFUCLTWHO-UHFFFAOYSA-N 1 2 462.594 6.006 50 0 JKAALO CCOc1ccc(-c2nn(C[N@@H+](C)Cc3ccccc3C)c(=S)n2-c2ccccc2F)cc1 ZINC000013073533 556273437 /nfs/dbraw/zinc/27/34/37/556273437.db2.gz YPGGETFUCLTWHO-UHFFFAOYSA-N 1 2 462.594 6.006 50 0 JKAALO O=C(/C=C/c1cc(Br)ccc1OC(F)F)Nc1ccc2c(c1)[nH+]c1n2CCCCC1 ZINC000013095602 556288022 /nfs/dbraw/zinc/28/80/22/556288022.db2.gz BZSWUJGFRDZAPQ-BJMVGYQFSA-N 1 2 476.321 5.779 50 0 JKAALO S=c1n(C[N@@H+]2CCC[C@@H]3CCCC[C@@H]32)nc(COc2ccc(Cl)cc2)n1-c1ccccc1 ZINC000013098352 556297080 /nfs/dbraw/zinc/29/70/80/556297080.db2.gz XTCKMVDFPPOYMU-CVDCTZTESA-N 1 2 469.054 6.248 50 0 JKAALO S=c1n(C[N@H+]2CCC[C@@H]3CCCC[C@@H]32)nc(COc2ccc(Cl)cc2)n1-c1ccccc1 ZINC000013098352 556297083 /nfs/dbraw/zinc/29/70/83/556297083.db2.gz XTCKMVDFPPOYMU-CVDCTZTESA-N 1 2 469.054 6.248 50 0 JKAALO CCOc1ccccc1N1CC[NH+]([C@H](C(=O)Nc2ccc(OC)c(Cl)c2)c2ccccc2)CC1 ZINC000013098667 556297768 /nfs/dbraw/zinc/29/77/68/556297768.db2.gz LGCRZAFUGSGODF-SANMLTNESA-N 1 2 480.008 5.249 50 0 JKAALO Cc1ccc2c(C[N@H+](Cc3ccco3)Cc3ccc(C(=O)NC4CC4)cc3)cc(=O)oc2c1C ZINC000027576009 556299530 /nfs/dbraw/zinc/29/95/30/556299530.db2.gz NZHPTEHZBBNZQT-UHFFFAOYSA-N 1 2 456.542 5.097 50 0 JKAALO Cc1ccc2c(C[N@@H+](Cc3ccco3)Cc3ccc(C(=O)NC4CC4)cc3)cc(=O)oc2c1C ZINC000027576009 556299531 /nfs/dbraw/zinc/29/95/31/556299531.db2.gz NZHPTEHZBBNZQT-UHFFFAOYSA-N 1 2 456.542 5.097 50 0 JKAALO CC[C@@H](c1nnc(SCc2nc(-c3cccc(Cl)c3)no2)n1Cc1ccccc1)[NH+](C)C ZINC000013112321 556313140 /nfs/dbraw/zinc/31/31/40/556313140.db2.gz DAIGLONTXLCBIH-IBGZPJMESA-N 1 2 469.014 5.335 50 0 JKAALO CC[C@H](c1nnc(S[C@H](C)C(=O)c2ccc(Br)cc2)n1Cc1ccccc1)[NH+](C)C ZINC000013115745 556323097 /nfs/dbraw/zinc/32/30/97/556323097.db2.gz PAEHXWAEMSXLND-OXQOHEQNSA-N 1 2 487.467 5.465 50 0 JKAALO O=C(NC[C@H](c1ccc(Cl)cc1)[NH+]1CCCCC1)c1cc(=O)c2ccc(Br)cc2o1 ZINC000028288637 556327672 /nfs/dbraw/zinc/32/76/72/556327672.db2.gz OJPRTJJTPAPSHK-LJQANCHMSA-N 1 2 489.797 5.166 50 0 JKAALO O=C(Nc1ccc(C(F)(F)F)cc1)c1cnc(N2CCN(c3cccc[nH+]3)CC2)c2ccccc12 ZINC000013118780 556331537 /nfs/dbraw/zinc/33/15/37/556331537.db2.gz WWOTUPOBOPJSPD-UHFFFAOYSA-N 1 2 477.490 5.228 50 0 JKAALO CCc1cccc2c(=O)c(C[NH+]3CCN(C(c4ccccc4)c4ccccc4)CC3)c(C)[nH]c12 ZINC000019367105 556346291 /nfs/dbraw/zinc/34/62/91/556346291.db2.gz CUMIXNZEDXVCLR-UHFFFAOYSA-N 1 2 451.614 5.306 50 0 JKAALO Clc1ccc2c(c1)[C@@H]([NH+]1CCN(C(c3ccccc3)c3ccccc3)CC1)Cc1ccccc1S2 ZINC000019370928 556347011 /nfs/dbraw/zinc/34/70/11/556347011.db2.gz YZCDIXDREJEZKS-NDEPHWFRSA-N 1 2 497.107 7.496 50 0 JKAALO Fc1ccc(C[NH+]2CCN([C@@H]3Cc4ccc(F)cc4Sc4cc(F)c(Cl)cc43)CC2)cc1 ZINC000019370906 556347111 /nfs/dbraw/zinc/34/71/11/556347111.db2.gz QEICQNRGBJIODO-HSZRJFAPSA-N 1 2 474.979 6.324 50 0 JKAALO Fc1ccc(CN2CC[NH+]([C@@H]3Cc4ccc(F)cc4Sc4cc(F)c(Cl)cc43)CC2)cc1 ZINC000019370906 556347115 /nfs/dbraw/zinc/34/71/15/556347115.db2.gz QEICQNRGBJIODO-HSZRJFAPSA-N 1 2 474.979 6.324 50 0 JKAALO Clc1ccccc1N1CCN(c2cc(-c3ccccc3)c3cc4c(cc3[nH+]2)OCCO4)CC1 ZINC000013130265 556355094 /nfs/dbraw/zinc/35/50/94/556355094.db2.gz CFTJBCKVWJPNLA-UHFFFAOYSA-N 1 2 457.961 5.653 50 0 JKAALO Cc1ccc(-n2c(=O)c3c(nc2SCC(=O)c2ccc(Cl)cc2)sc2c3CC[N@@H+](C)C2)cc1 ZINC000019708226 556361358 /nfs/dbraw/zinc/36/13/58/556361358.db2.gz ZIGJJAQSDIHKDJ-UHFFFAOYSA-N 1 2 496.057 5.372 50 0 JKAALO Cc1ccc(-n2c(=O)c3c(nc2SCC(=O)c2ccc(Cl)cc2)sc2c3CC[N@H+](C)C2)cc1 ZINC000019708226 556361362 /nfs/dbraw/zinc/36/13/62/556361362.db2.gz ZIGJJAQSDIHKDJ-UHFFFAOYSA-N 1 2 496.057 5.372 50 0 JKAALO O=C(Nc1cccc(C(=O)N2CCCC2)c1)c1ccccc1SCc1cn2ccccc2[nH+]1 ZINC000030479164 556365677 /nfs/dbraw/zinc/36/56/77/556365677.db2.gz PPQREURKCWIHQC-UHFFFAOYSA-N 1 2 456.571 5.115 50 0 JKAALO CCOC(=O)c1ccc2[nH+]cc(C(=O)OCC)c(N(Cc3ccccc3)Cc3ccccc3)c2c1 ZINC000019792138 556371154 /nfs/dbraw/zinc/37/11/54/556371154.db2.gz ANRGMFJUNNXHGJ-UHFFFAOYSA-N 1 2 468.553 5.795 50 0 JKAALO CCOc1ccc2[nH]c(C)c(C[NH+]3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)c2c1 ZINC000019793715 556373022 /nfs/dbraw/zinc/37/30/22/556373022.db2.gz DLIKXWCCLYWNRF-UHFFFAOYSA-N 1 2 467.613 5.142 50 0 JKAALO Cc1cc(C)c2[nH]c(C)c(C[NH+]3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)c2c1 ZINC000019793702 556373062 /nfs/dbraw/zinc/37/30/62/556373062.db2.gz CFDKWRBZSAKYKF-UHFFFAOYSA-N 1 2 451.614 5.361 50 0 JKAALO Cc1cc(C)c2c(c1)[nH]c(C)c(C[NH+]1CCN(C(c3ccccc3)c3ccccc3)CC1)c2=O ZINC000019793546 556373087 /nfs/dbraw/zinc/37/30/87/556373087.db2.gz FWKJEZCGVDULQC-UHFFFAOYSA-N 1 2 451.614 5.361 50 0 JKAALO CCN(CC)c1ccc2[nH]c(C)c(C[NH+]3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)c2c1 ZINC000019793497 556373115 /nfs/dbraw/zinc/37/31/15/556373115.db2.gz OOAMQVZHIXQSHD-UHFFFAOYSA-N 1 2 494.683 5.590 50 0 JKAALO O=C(C[N@@H+]1CCC[C@H]1c1nc2ccccc2s1)N1N=C(c2ccco2)C[C@@H]1c1cccs1 ZINC000030965286 556390374 /nfs/dbraw/zinc/39/03/74/556390374.db2.gz CLABKLSJPNOBER-RBUKOAKNSA-N 1 2 462.600 5.466 50 0 JKAALO O=C(C[N@H+]1CCC[C@H]1c1nc2ccccc2s1)N1N=C(c2ccco2)C[C@@H]1c1cccs1 ZINC000030965286 556390375 /nfs/dbraw/zinc/39/03/75/556390375.db2.gz CLABKLSJPNOBER-RBUKOAKNSA-N 1 2 462.600 5.466 50 0 JKAALO CCCC[NH+](CCCC)c1ccc2cc(/C=C\c3cc[n+](CCCS(=O)(=O)[O-])cc3)ccc2c1 ZINC000031393557 556396355 /nfs/dbraw/zinc/39/63/55/556396355.db2.gz HAPJROQJVSPKCJ-UHFFFAOYSA-O 1 2 481.682 5.982 50 0 JKAALO COc1ccc(Nc2nc(CSc3nnc([C@@H](C)[NH+](C)C)n3-c3ccc(F)cc3)cs2)cc1 ZINC000032691301 556470752 /nfs/dbraw/zinc/47/07/52/556470752.db2.gz RLZCTNLYAJHLFH-OAHLLOKOSA-N 1 2 484.626 5.530 50 0 JKAALO Cc1noc(C)c1CSc1nnc(C[NH+]2CCCCC2)n1-c1ccccc1C(F)(F)F ZINC000032708137 556472905 /nfs/dbraw/zinc/47/29/05/556472905.db2.gz KVYSWVZDUXELLH-UHFFFAOYSA-N 1 2 451.518 5.169 50 0 JKAALO C[C@@H](c1nnc(SCC(=O)N(Cc2ccco2)C2=CCCCC2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000032736493 556477988 /nfs/dbraw/zinc/47/79/88/556477988.db2.gz ABFJFGDUJGRSGN-SFHVURJKSA-N 1 2 483.613 5.201 50 0 JKAALO C[C@H](c1nnc(SCC(=O)N(Cc2ccco2)C2=CCCCC2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000032736492 556478025 /nfs/dbraw/zinc/47/80/25/556478025.db2.gz ABFJFGDUJGRSGN-GOSISDBHSA-N 1 2 483.613 5.201 50 0 JKAALO CCC[N@H+](CC(=O)N[C@H](c1ccccc1)c1ccc(Cl)cc1)Cc1nnc(-c2ccco2)o1 ZINC000032738499 556478653 /nfs/dbraw/zinc/47/86/53/556478653.db2.gz JAVOPWVSWNIRJQ-XMMPIXPASA-N 1 2 464.953 5.101 50 0 JKAALO CCC[N@@H+](CC(=O)N[C@H](c1ccccc1)c1ccc(Cl)cc1)Cc1nnc(-c2ccco2)o1 ZINC000032738499 556478657 /nfs/dbraw/zinc/47/86/57/556478657.db2.gz JAVOPWVSWNIRJQ-XMMPIXPASA-N 1 2 464.953 5.101 50 0 JKAALO CC(=O)Nc1ccc(C(=O)N2CC[NH+](Cc3ccc(-c4cccc(Cl)c4)s3)CC2)s1 ZINC000032809438 556499004 /nfs/dbraw/zinc/49/90/04/556499004.db2.gz WYVBWASFLVHAPE-UHFFFAOYSA-N 1 2 460.024 5.046 50 0 JKAALO COc1cc(OC)cc([C@@H](Nc2nc(-c3ccccc3)nc3ccccc32)c2[nH+]ccn2C)c1 ZINC000032853518 556510940 /nfs/dbraw/zinc/51/09/40/556510940.db2.gz KOBYDXZDHVIWNK-XMMPIXPASA-N 1 2 451.530 5.249 50 0 JKAALO Cc1sc2nc(C[NH+]3CCC(C)CC3)nc(Sc3nnc(-c4ccco4)n3C)c2c1C ZINC000032857533 556512667 /nfs/dbraw/zinc/51/26/67/556512667.db2.gz POMQEYQOTDUHME-UHFFFAOYSA-N 1 2 454.625 5.080 50 0 JKAALO CCOc1ccc(C(=O)Nc2ccc(CCc3[nH+]c4ccccc4n3CC)cc2)cc1OCC ZINC000032960774 556577190 /nfs/dbraw/zinc/57/71/90/556577190.db2.gz AKMOTFJALMBWNJ-UHFFFAOYSA-N 1 2 457.574 5.891 50 0 JKAALO CCOc1cc(C(=O)Nc2ccc(CCc3[nH]c4ccccc4[nH+]3)cc2)cc(OCC)c1OCC ZINC000032960680 556577234 /nfs/dbraw/zinc/57/72/34/556577234.db2.gz UVIUVYDSIZIGGJ-UHFFFAOYSA-N 1 2 473.573 5.797 50 0 JKAALO CCOc1cc(C(=O)Nc2ccc(CCc3[nH+]c4ccccc4n3C)cc2)cc(OCC)c1OCC ZINC000032960860 556577266 /nfs/dbraw/zinc/57/72/66/556577266.db2.gz ZDGZNQBDPIFGHS-UHFFFAOYSA-N 1 2 487.600 5.807 50 0 JKAALO Cc1sc(NC(=O)c2ccco2)c([C@@H](c2cccnc2)[NH+]2CCN(c3ccc(F)cc3)CC2)c1C ZINC000054072978 563205920 /nfs/dbraw/zinc/20/59/20/563205920.db2.gz NSDZUQOGELDUMF-RUZDIDTESA-N 1 2 490.604 5.656 50 0 JKAALO Cc1sc(NC(=O)c2ccco2)c([C@H](c2cccnc2)[NH+]2CCN(c3ccccc3F)CC2)c1C ZINC000054072974 569589199 /nfs/dbraw/zinc/58/91/99/569589199.db2.gz DUMIPZJTITWQPY-VWLOTQADSA-N 1 2 490.604 5.656 50 0 JKAALO O=C(C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)N1c2ccccc2CCc2ccccc21 ZINC000054172785 569589360 /nfs/dbraw/zinc/58/93/60/569589360.db2.gz AVMAIJBMILQULP-UHFFFAOYSA-N 1 2 465.519 5.291 50 0 JKAALO CCC(=O)N1c2ccccc2[C@H](N(C(=O)C[NH+]2CCN(c3ccccc3)CC2)c2ccccc2)C[C@@H]1C ZINC000054313838 569589957 /nfs/dbraw/zinc/58/99/57/569589957.db2.gz NTOKLNOFSANHCR-PWUYWRBVSA-N 1 2 496.655 5.118 50 0 JKAALO Cc1oc2cc(OCC[NH+]3CCN(c4ccccc4F)CC3)ccc2c(=O)c1-c1ccccc1 ZINC000054307074 569589976 /nfs/dbraw/zinc/58/99/76/569589976.db2.gz PZQMDYXDOCLLNL-UHFFFAOYSA-N 1 2 458.533 5.109 50 0 JKAALO COc1ccc(C[N@@H+]2CCOc3c(cc(-c4ccc(Cl)cn4)cc3OC)C2)c(OC)c1C ZINC000055089880 569590606 /nfs/dbraw/zinc/59/06/06/569590606.db2.gz BWZOPRIWKIJSHT-UHFFFAOYSA-N 1 2 454.954 5.131 50 0 JKAALO COc1ccc(C[N@H+]2CCOc3c(cc(-c4ccc(Cl)cn4)cc3OC)C2)c(OC)c1C ZINC000055089880 569590607 /nfs/dbraw/zinc/59/06/07/569590607.db2.gz BWZOPRIWKIJSHT-UHFFFAOYSA-N 1 2 454.954 5.131 50 0 JKAALO C[C@@H](c1nccs1)[N@H+](C)Cc1cc(-c2ccccc2)ccc1OCC(=O)Nc1ccc(F)c(F)c1 ZINC000055088740 569590634 /nfs/dbraw/zinc/59/06/34/569590634.db2.gz LHFYTGXJXWVAHS-SFHVURJKSA-N 1 2 493.579 6.299 50 0 JKAALO C[C@@H](c1nccs1)[N@@H+](C)Cc1cc(-c2ccccc2)ccc1OCC(=O)Nc1ccc(F)c(F)c1 ZINC000055088740 569590636 /nfs/dbraw/zinc/59/06/36/569590636.db2.gz LHFYTGXJXWVAHS-SFHVURJKSA-N 1 2 493.579 6.299 50 0 JKAALO CCCCCCCCCCn1cc(C(=O)O)c(=O)c2cc(F)c(NCCC[NH+](C)C)c(F)c21 ZINC000008445169 569590683 /nfs/dbraw/zinc/59/06/83/569590683.db2.gz SYQOHPHDHRFCES-UHFFFAOYSA-N 1 2 465.585 5.482 50 0 JKAALO C[C@H](c1nccs1)[N@H+](C)Cc1cc(-c2ccccc2)ccc1OCC(=O)Nc1ccc(F)c(F)c1 ZINC000055088743 569590726 /nfs/dbraw/zinc/59/07/26/569590726.db2.gz LHFYTGXJXWVAHS-GOSISDBHSA-N 1 2 493.579 6.299 50 0 JKAALO C[C@H](c1nccs1)[N@@H+](C)Cc1cc(-c2ccccc2)ccc1OCC(=O)Nc1ccc(F)c(F)c1 ZINC000055088743 569590727 /nfs/dbraw/zinc/59/07/27/569590727.db2.gz LHFYTGXJXWVAHS-GOSISDBHSA-N 1 2 493.579 6.299 50 0 JKAALO Cc1ccccc1CSc1nnc(C[N@@H+](C)Cc2cccc3cccnc32)n1C[C@H]1CCCO1 ZINC000055133198 569590872 /nfs/dbraw/zinc/59/08/72/569590872.db2.gz DWXCARUUYLEYIP-XMMPIXPASA-N 1 2 473.646 5.238 50 0 JKAALO Cc1ccccc1CSc1nnc(C[N@H+](C)Cc2cccc3cccnc32)n1C[C@H]1CCCO1 ZINC000055133198 569590873 /nfs/dbraw/zinc/59/08/73/569590873.db2.gz DWXCARUUYLEYIP-XMMPIXPASA-N 1 2 473.646 5.238 50 0 JKAALO COC(=O)c1sc2nc(C[N@@H+]3CCOc4ccccc4C3)ccc2c1NC(=O)c1ccc(C)cc1 ZINC000055154340 569591057 /nfs/dbraw/zinc/59/10/57/569591057.db2.gz NOGCTXQVPSUBTF-UHFFFAOYSA-N 1 2 487.581 5.038 50 0 JKAALO COC(=O)c1sc2nc(C[N@H+]3CCOc4ccccc4C3)ccc2c1NC(=O)c1ccc(C)cc1 ZINC000055154340 569591059 /nfs/dbraw/zinc/59/10/59/569591059.db2.gz NOGCTXQVPSUBTF-UHFFFAOYSA-N 1 2 487.581 5.038 50 0 JKAALO Cc1ccccc1OC[C@H](O)C[N@@H+]1CCn2c3ccc(C4CCCCC4)cc3c3c2[C@@H]1CCC3 ZINC000008453892 569591290 /nfs/dbraw/zinc/59/12/90/569591290.db2.gz ISIWOFICMJUWIO-YWEHKCAJSA-N 1 2 458.646 6.130 50 0 JKAALO Cc1ccccc1OC[C@H](O)C[N@H+]1CCn2c3ccc(C4CCCCC4)cc3c3c2[C@@H]1CCC3 ZINC000008453892 569591291 /nfs/dbraw/zinc/59/12/91/569591291.db2.gz ISIWOFICMJUWIO-YWEHKCAJSA-N 1 2 458.646 6.130 50 0 JKAALO CCC[N@H+](CC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2)Cc1nnc(-c2cccs2)o1 ZINC000008709617 569595431 /nfs/dbraw/zinc/59/54/31/569595431.db2.gz IWEMJPUHRFIGEB-UHFFFAOYSA-N 1 2 468.579 5.080 50 0 JKAALO CCC[N@@H+](CC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2)Cc1nnc(-c2cccs2)o1 ZINC000008709617 569595433 /nfs/dbraw/zinc/59/54/33/569595433.db2.gz IWEMJPUHRFIGEB-UHFFFAOYSA-N 1 2 468.579 5.080 50 0 JKAALO COc1ccc(-n2c(S[C@H](C)C(=O)c3c[nH]c4ccccc43)nnc2[C@@H](C)[NH+]2CCCCC2)cc1 ZINC000008720417 569598038 /nfs/dbraw/zinc/59/80/38/569598038.db2.gz WLKUTJXIGSRYSL-RTBURBONSA-N 1 2 489.645 5.668 50 0 JKAALO COc1ccc(-n2c(S[C@H](C)C(=O)c3c[nH]c4ccccc43)nnc2[C@H](C)[NH+]2CCCCC2)cc1 ZINC000008720416 569598060 /nfs/dbraw/zinc/59/80/60/569598060.db2.gz WLKUTJXIGSRYSL-RBUKOAKNSA-N 1 2 489.645 5.668 50 0 JKAALO O=C(CSc1nnc(C[NH+]2CCCCC2)n1-c1ccc(Cl)cc1)N[C@@H]1CCCc2ccccc21 ZINC000008720366 569598108 /nfs/dbraw/zinc/59/81/08/569598108.db2.gz GXQPZZCMRRJAFD-HSZRJFAPSA-N 1 2 496.080 5.193 50 0 JKAALO CCOc1ccccc1NC(=O)[C@H]([NH2+]Cc1c(C)nn(-c2ccccc2)c1C)c1ccccc1 ZINC000057323116 569598679 /nfs/dbraw/zinc/59/86/79/569598679.db2.gz IIZAUMMBMKOFFD-HHHXNRCGSA-N 1 2 454.574 5.357 50 0 JKAALO COc1ccc(C[N@H+](Cc2nc(=O)c3c(-c4ccccc4Cl)csc3[nH]2)C2CC2)cc1 ZINC000057358797 569599397 /nfs/dbraw/zinc/59/93/97/569599397.db2.gz CTHBYMCZBVOAJD-UHFFFAOYSA-N 1 2 451.979 5.478 50 0 JKAALO COc1ccc(C[N@@H+](Cc2nc(=O)c3c(-c4ccccc4Cl)csc3[nH]2)C2CC2)cc1 ZINC000057358797 569599398 /nfs/dbraw/zinc/59/93/98/569599398.db2.gz CTHBYMCZBVOAJD-UHFFFAOYSA-N 1 2 451.979 5.478 50 0 JKAALO O=C(CSc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)Nc1ccc(-c2ccccc2)cc1 ZINC000008725870 569600411 /nfs/dbraw/zinc/60/04/11/569600411.db2.gz AGBCDSVPXCKCJK-UHFFFAOYSA-N 1 2 469.614 5.261 50 0 JKAALO Cc1ccc(C)c(NC(=O)[C@@H](Sc2nnc(C[NH+]3CCCC3)n2-c2ccccc2)c2ccccc2)c1 ZINC000008725905 569600632 /nfs/dbraw/zinc/60/06/32/569600632.db2.gz QRRIIFQNZCNLGG-MHZLTWQESA-N 1 2 497.668 5.952 50 0 JKAALO O=C(Nc1ccccc1)c1ccc(CSc2nnc(C[NH+]3CCCC3)n2-c2ccccc2)cc1 ZINC000008725956 569600636 /nfs/dbraw/zinc/60/06/36/569600636.db2.gz LHWZVIZMXHQEKL-UHFFFAOYSA-N 1 2 469.614 5.408 50 0 JKAALO O=C(c1ccccc1)[C@H]1[C@@H](C(=O)c2ccco2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000016010187 569602316 /nfs/dbraw/zinc/60/23/16/569602316.db2.gz KBFHZQXKOZZMLG-TVXPCSCSSA-N 1 2 486.527 5.261 50 0 JKAALO O=C(c1ccccc1)[C@H]1[C@@H](C(=O)c2ccco2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@]12C(=O)Nc1ccccc12 ZINC000016010187 569602319 /nfs/dbraw/zinc/60/23/19/569602319.db2.gz KBFHZQXKOZZMLG-TVXPCSCSSA-N 1 2 486.527 5.261 50 0 JKAALO O=C(c1ccco1)[C@@H]1C(=C(O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000016010187 569602320 /nfs/dbraw/zinc/60/23/20/569602320.db2.gz KBFHZQXKOZZMLG-TVXPCSCSSA-N 1 2 486.527 5.261 50 0 JKAALO O=C(c1ccco1)[C@@H]1C(=C(O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000016010187 569602322 /nfs/dbraw/zinc/60/23/22/569602322.db2.gz KBFHZQXKOZZMLG-TVXPCSCSSA-N 1 2 486.527 5.261 50 0 JKAALO O=C(c1ccccc1)[C@H]1[C@@H](C(=O)c2ccco2)[N@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000016010186 569602328 /nfs/dbraw/zinc/60/23/28/569602328.db2.gz KBFHZQXKOZZMLG-DZHULAFLSA-N 1 2 486.527 5.261 50 0 JKAALO O=C(c1ccccc1)[C@H]1[C@@H](C(=O)c2ccco2)[N@@H+]2C=Cc3ccccc3[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000016010186 569602330 /nfs/dbraw/zinc/60/23/30/569602330.db2.gz KBFHZQXKOZZMLG-DZHULAFLSA-N 1 2 486.527 5.261 50 0 JKAALO O=C(c1ccco1)[C@@H]1C(=C(O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000016010186 569602331 /nfs/dbraw/zinc/60/23/31/569602331.db2.gz KBFHZQXKOZZMLG-DZHULAFLSA-N 1 2 486.527 5.261 50 0 JKAALO O=C(c1ccco1)[C@@H]1C(=C(O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000016010186 569602333 /nfs/dbraw/zinc/60/23/33/569602333.db2.gz KBFHZQXKOZZMLG-DZHULAFLSA-N 1 2 486.527 5.261 50 0 JKAALO CCOc1ccc(C(=O)Nc2ccc(Nc3cc(Nc4ccc(C)cc4)[nH+]c(C)n3)cc2)cc1 ZINC000033014169 569617897 /nfs/dbraw/zinc/61/78/97/569617897.db2.gz KEINQUOGZOIQCY-UHFFFAOYSA-N 1 2 453.546 6.232 50 0 JKAALO CCOc1ccc(C(=O)Nc2ccc(Nc3cc(Nc4ccc(C)cc4)nc(C)[nH+]3)cc2)cc1 ZINC000033014169 569617898 /nfs/dbraw/zinc/61/78/98/569617898.db2.gz KEINQUOGZOIQCY-UHFFFAOYSA-N 1 2 453.546 6.232 50 0 JKAALO CCOc1cc(C(=O)Nc2cccc(CCc3[nH+]c4ccccc4n3C)c2)cc(OCC)c1OCC ZINC000033019654 569618656 /nfs/dbraw/zinc/61/86/56/569618656.db2.gz CUUIWDXDSLWDEE-UHFFFAOYSA-N 1 2 487.600 5.807 50 0 JKAALO Cn1c(CCc2ccccc2)[nH+]c2cc(NC(=O)c3ccc(CSCc4ccccc4F)o3)ccc21 ZINC000033020604 569618873 /nfs/dbraw/zinc/61/88/73/569618873.db2.gz TVEUTOPWYAKYCW-UHFFFAOYSA-N 1 2 499.611 6.776 50 0 JKAALO Cc1ccc(C)c(S(=O)(=O)Nc2ccc(Nc3cc(NC4CCCCC4)[nH+]c(C)n3)cc2)c1 ZINC000033326899 569624092 /nfs/dbraw/zinc/62/40/92/569624092.db2.gz JOXRSBDAPBTDRE-UHFFFAOYSA-N 1 2 465.623 5.691 50 0 JKAALO COc1ccc(S(=O)(=O)Nc2ccc(Nc3cc(NC4CCCCC4)[nH+]c(C)n3)cc2)cc1OC ZINC000033326896 569624121 /nfs/dbraw/zinc/62/41/21/569624121.db2.gz ZHHGPAVGJDJPOD-UHFFFAOYSA-N 1 2 497.621 5.091 50 0 JKAALO CCOc1ccc(-c2cc(C(=O)N3CC[NH+](C/C=C\c4ccccc4)CC3)c3ccccc3n2)cc1 ZINC000033333713 569624798 /nfs/dbraw/zinc/62/47/98/569624798.db2.gz IXOWZZATXWPLJN-FLIBITNWSA-N 1 2 477.608 5.772 50 0 JKAALO Fc1cccc(C[NH+]2CCN(c3nn4c(nc(-c5cccc(F)c5)c4NC4CCCC4)s3)CC2)c1 ZINC000064746735 569625580 /nfs/dbraw/zinc/62/55/80/569625580.db2.gz QSMMAVZGALMTHI-UHFFFAOYSA-N 1 2 494.615 5.413 50 0 JKAALO CC(C)(C)Nc1c(-c2ccc(F)cc2)nc2sc(N3CC[NH+](Cc4ccccc4F)CC3)nn21 ZINC000064746766 569625700 /nfs/dbraw/zinc/62/57/00/569625700.db2.gz RWJLJTKKHUJBCC-UHFFFAOYSA-N 1 2 482.604 5.269 50 0 JKAALO CC(C)(C)Nc1c(-c2cccc(F)c2)nc2sc(N3CC[NH+](Cc4cccc(F)c4)CC3)nn21 ZINC000064746779 569625811 /nfs/dbraw/zinc/62/58/11/569625811.db2.gz WNKYQWWURLFCFB-UHFFFAOYSA-N 1 2 482.604 5.269 50 0 JKAALO CC(C)(C)Nc1c(-c2ccccc2)nc2sc(N3CC[NH+](Cc4cccc(F)c4)CC3)nn21 ZINC000064746790 569625944 /nfs/dbraw/zinc/62/59/44/569625944.db2.gz SPYJFYINTWFCDQ-UHFFFAOYSA-N 1 2 464.614 5.130 50 0 JKAALO Cc1ccc(Nc2nc(N3CCN(S(=O)(=O)c4ccc(-c5ccccc5)cc4)CC3)cc(C)[nH+]2)cc1 ZINC000064800579 569631274 /nfs/dbraw/zinc/63/12/74/569631274.db2.gz CDTSDEDGKBNWKQ-UHFFFAOYSA-N 1 2 499.640 5.015 50 0 JKAALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccc(C(C)=O)cc3)cc1)=[NH+]CC2 ZINC000033717374 569631703 /nfs/dbraw/zinc/63/17/03/569631703.db2.gz LFORUTRMZOQEKK-UHFFFAOYSA-N 1 2 457.530 5.138 50 0 JKAALO Cc1cc(Nc2ccc(NS(=O)(=O)c3ccccc3Cl)cc2)nc(NC2CCCCC2)[nH+]1 ZINC000064802041 569631787 /nfs/dbraw/zinc/63/17/87/569631787.db2.gz ZDGRLXOEBADIBA-UHFFFAOYSA-N 1 2 472.014 5.727 50 0 JKAALO O=C(Cn1c(-c2cccs2)cc2cc(Cl)ccc21)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000064816521 569633617 /nfs/dbraw/zinc/63/36/17/569633617.db2.gz HOVMFASHLWKXNG-UHFFFAOYSA-N 1 2 494.016 5.096 50 0 JKAALO COC(=O)CC1=CC(SCC(=O)Nc2ccc(Br)cc2)=[NH+]c2cc(C)c(C)cc2N1 ZINC000064869957 569640308 /nfs/dbraw/zinc/64/03/08/569640308.db2.gz RASRFJDBDJVMJL-UHFFFAOYSA-N 1 2 488.407 5.340 50 0 JKAALO CCOC(=O)CC1=CC(SCC(=O)Nc2cccc(Cl)c2)=[NH+]c2cc(C)c(C)cc2N1 ZINC000064869988 569640325 /nfs/dbraw/zinc/64/03/25/569640325.db2.gz MWQPNHDPXDQWTE-UHFFFAOYSA-N 1 2 457.983 5.621 50 0 JKAALO O=C(NCc1cccc(C(F)(F)F)c1)c1cccc(C[NH+]2CCN(c3ccccc3F)CC2)c1 ZINC000034668405 569640631 /nfs/dbraw/zinc/64/06/31/569640631.db2.gz WDLXORLSDMLCCN-UHFFFAOYSA-N 1 2 471.498 5.097 50 0 JKAALO Cc1ccc(C[N@@H+](CCC(C)C)Cc2nc(C(=O)NCc3ccc4c(c3)OCO4)cs2)s1 ZINC000034670250 569640804 /nfs/dbraw/zinc/64/08/04/569640804.db2.gz WFXPNNHLGHVZCR-UHFFFAOYSA-N 1 2 471.648 5.220 50 0 JKAALO Cc1ccc(C[N@H+](CCC(C)C)Cc2nc(C(=O)NCc3ccc4c(c3)OCO4)cs2)s1 ZINC000034670250 569640805 /nfs/dbraw/zinc/64/08/05/569640805.db2.gz WFXPNNHLGHVZCR-UHFFFAOYSA-N 1 2 471.648 5.220 50 0 JKAALO CC1CCN(c2nc(N(C)Cc3ccccc3)[nH+]c3c2CN(C(=O)c2ccc(Cl)cc2)CC3)CC1 ZINC000034679105 569642632 /nfs/dbraw/zinc/64/26/32/569642632.db2.gz UGULVSXCTKDFSH-UHFFFAOYSA-N 1 2 490.051 5.201 50 0 JKAALO O=C(C[C@H](C(=O)OCc1ccccc1)[NH+](Cc1ccccc1)Cc1ccccc1)OCc1ccccc1 ZINC000034705273 569649446 /nfs/dbraw/zinc/64/94/46/569649446.db2.gz SIUKCNKSBCNLAT-SSEXGKCCSA-N 1 2 493.603 5.934 50 0 JKAALO Cc1ccc(-c2ncn(C3CCCCC3)c2-c2ccc(C(=O)N3CCN(c4cccc[nH+]4)CC3)o2)cc1 ZINC000065036815 569653669 /nfs/dbraw/zinc/65/36/69/569653669.db2.gz YYAVHFFXOFZUQH-UHFFFAOYSA-N 1 2 495.627 5.981 50 0 JKAALO Cc1ccc(C[N@@H+]2CCc3nc(N4CCCCC4)nc(Oc4ccc(F)c(F)c4)c3C2)cc1 ZINC000034755524 569655888 /nfs/dbraw/zinc/65/58/88/569655888.db2.gz MLISSGGYRUTPAR-UHFFFAOYSA-N 1 2 450.533 5.404 50 0 JKAALO Cc1ccc(C[N@H+]2CCc3nc(N4CCCCC4)nc(Oc4ccc(F)c(F)c4)c3C2)cc1 ZINC000034755524 569655889 /nfs/dbraw/zinc/65/58/89/569655889.db2.gz MLISSGGYRUTPAR-UHFFFAOYSA-N 1 2 450.533 5.404 50 0 JKAALO Cc1cccc(Oc2nc(N(C)Cc3ccccc3)nc3c2C[N@H+](Cc2ccc(F)cc2)CC3)c1 ZINC000034755661 569656027 /nfs/dbraw/zinc/65/60/27/569656027.db2.gz PDUGVZHYTMVMQY-UHFFFAOYSA-N 1 2 468.576 5.911 50 0 JKAALO Cc1cccc(Oc2nc(N(C)Cc3ccccc3)nc3c2C[N@@H+](Cc2ccc(F)cc2)CC3)c1 ZINC000034755661 569656028 /nfs/dbraw/zinc/65/60/28/569656028.db2.gz PDUGVZHYTMVMQY-UHFFFAOYSA-N 1 2 468.576 5.911 50 0 JKAALO FC(F)(F)c1ccc(C[N@@H+]2CCc3nc(N4CCCCC4)nc(Oc4ccccc4)c3C2)cc1 ZINC000034755672 569656128 /nfs/dbraw/zinc/65/61/28/569656128.db2.gz LOJYDSYLWMVXEY-UHFFFAOYSA-N 1 2 468.523 5.836 50 0 JKAALO FC(F)(F)c1ccc(C[N@H+]2CCc3nc(N4CCCCC4)nc(Oc4ccccc4)c3C2)cc1 ZINC000034755672 569656130 /nfs/dbraw/zinc/65/61/30/569656130.db2.gz LOJYDSYLWMVXEY-UHFFFAOYSA-N 1 2 468.523 5.836 50 0 JKAALO CC[C@H](C(=O)N1CCc2[nH+]c(N3CCC(C)CC3)nc(N3CCC(C)CC3)c2C1)c1ccccc1 ZINC000034756255 569656530 /nfs/dbraw/zinc/65/65/30/569656530.db2.gz UVNRDAQIONSPBG-DEOSSOPVSA-N 1 2 475.681 5.028 50 0 JKAALO COc1ccccc1-n1nc(CN(C(=O)C2CCC2)C(C)C)c2c1CC[N@H+](Cc1ccccc1F)C2 ZINC000034768843 569658934 /nfs/dbraw/zinc/65/89/34/569658934.db2.gz MAZFYXOWOWKALA-UHFFFAOYSA-N 1 2 490.623 5.115 50 0 JKAALO COc1ccccc1-n1nc(CN(C(=O)C2CCC2)C(C)C)c2c1CC[N@@H+](Cc1ccccc1F)C2 ZINC000034768843 569658935 /nfs/dbraw/zinc/65/89/35/569658935.db2.gz MAZFYXOWOWKALA-UHFFFAOYSA-N 1 2 490.623 5.115 50 0 JKAALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccc(Br)cc3)cc1)=[NH+]CC2 ZINC000034781053 569659191 /nfs/dbraw/zinc/65/91/91/569659191.db2.gz MEVYTQMXNDNINR-UHFFFAOYSA-N 1 2 494.389 5.698 50 0 JKAALO O=C(c1cnn2c1nccc2-c1ccc(Cl)c(Cl)c1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000034786595 569659411 /nfs/dbraw/zinc/65/94/11/569659411.db2.gz NBIWGIIPOJHCDA-QPJJXVBHSA-N 1 2 492.410 5.174 50 0 JKAALO O=C(c1cn2c(n1)CC[C@@H](c1ccc(Oc3ccccc3)cc1)C2)N1CC[NH+](Cc2ccccc2)CC1 ZINC000034898952 569669716 /nfs/dbraw/zinc/66/97/16/569669716.db2.gz RJNIPFQUYOIUOE-AREMUKBSSA-N 1 2 492.623 5.363 50 0 JKAALO O=C(NCc1cccc(C(F)(F)F)c1)[C@@H]1CCCN(c2[nH+]c3ccccc3n2CC2CCCCC2)C1 ZINC000034906562 569670985 /nfs/dbraw/zinc/67/09/85/569670985.db2.gz QFUXHPZIUUPJDA-JOCHJYFZSA-N 1 2 498.593 6.168 50 0 JKAALO C[C@@H](NC(=O)C1CCN(c2[nH+]c3ccccc3n2CCc2ccccc2)CC1)c1ccccc1 ZINC000034910090 569671406 /nfs/dbraw/zinc/67/14/06/569671406.db2.gz BAAUYCHHGWMMLN-JOCHJYFZSA-N 1 2 452.602 5.373 50 0 JKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)CC(C)(C)C)CC2)OCc2cccc(Cl)c2)c1 ZINC000034915446 569671755 /nfs/dbraw/zinc/67/17/55/569671755.db2.gz YWUCOYPKHOHXJW-DEOSSOPVSA-N 1 2 459.030 5.187 50 0 JKAALO CCc1ccc(C(=O)N2CC[NH+](C[C@H](OCc3c(F)cccc3F)c3ccc(Cl)cc3)CC2)cc1 ZINC000034915526 569671805 /nfs/dbraw/zinc/67/18/05/569671805.db2.gz BMOPLDFRSVPOQW-MHZLTWQESA-N 1 2 499.001 5.897 50 0 JKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3ccc(F)cc3F)CC2)c2ccc(Cl)cc2)c1 ZINC000034915535 569671854 /nfs/dbraw/zinc/67/18/54/569671854.db2.gz OBPKMRMZLVKWJV-AREMUKBSSA-N 1 2 484.974 5.643 50 0 JKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)Nc3cccc(F)c3)CC2)OCc2cccc(Cl)c2)c1 ZINC000034915557 569671895 /nfs/dbraw/zinc/67/18/95/569671895.db2.gz QFZWYOLPPFNJRJ-SANMLTNESA-N 1 2 497.998 5.595 50 0 JKAALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3cc(C)ccc3Cl)cc1)=[NH+]CC2 ZINC000035110268 569675171 /nfs/dbraw/zinc/67/51/71/569675171.db2.gz NQPTXRCDRIQLCA-UHFFFAOYSA-N 1 2 463.965 5.898 50 0 JKAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)CC1 ZINC000035310532 569680060 /nfs/dbraw/zinc/68/00/60/569680060.db2.gz IFIVURLKKUQVJW-UWDQQESISA-N 1 2 458.650 5.550 50 0 JKAALO Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)CC1 ZINC000035310534 569680069 /nfs/dbraw/zinc/68/00/69/569680069.db2.gz IFIVURLKKUQVJW-JLRUASKGSA-N 1 2 458.650 5.550 50 0 JKAALO COc1ccc([C@@H](c2nnnn2C2CCCCC2)[NH+]2CCC(c3ccccc3)CC2)cc1OC ZINC000035313954 569680427 /nfs/dbraw/zinc/68/04/27/569680427.db2.gz OELGFDIFZAEUJV-SANMLTNESA-N 1 2 461.610 5.165 50 0 JKAALO Cc1sc2nc(C[NH+]3CCCC3)nc(S[C@H](C)c3nc(N)nc(Nc4ccccc4)n3)c2c1C ZINC000069492189 569693191 /nfs/dbraw/zinc/69/31/91/569693191.db2.gz IZFRNLJSLZUKPJ-MRXNPFEDSA-N 1 2 492.678 5.268 50 0 JKAALO C[C@H]1CN(c2ccc(CNC(=O)c3oc4ccccc4c3CSC3CCCCC3)c[nH+]2)CCO1 ZINC000069968346 569694381 /nfs/dbraw/zinc/69/43/81/569694381.db2.gz LVVATZAYYIIOJQ-IBGZPJMESA-N 1 2 479.646 5.549 50 0 JKAALO CCN(CC)C(=O)c1c[nH+]c2ccc(Cl)cc2c1N1CCN(c2cc(C)ccc2C)CC1 ZINC000072328437 569702508 /nfs/dbraw/zinc/70/25/08/569702508.db2.gz LVQURUKANJQSQA-UHFFFAOYSA-N 1 2 451.014 5.314 50 0 JKAALO COc1c2c(cc3c1[C@H](CC(=O)c1cc4c(cc1C)C(C)(C)[C@H](C)CC4(C)C)[N@H+](C)CC3)OCO2 ZINC000072330368 569702772 /nfs/dbraw/zinc/70/27/72/569702772.db2.gz BHGMUXZBNIUQAD-JPYJTQIMSA-N 1 2 477.645 6.129 50 0 biogenic JKAALO COc1c2c(cc3c1[C@H](CC(=O)c1cc4c(cc1C)C(C)(C)[C@H](C)CC4(C)C)[N@@H+](C)CC3)OCO2 ZINC000072330368 569702774 /nfs/dbraw/zinc/70/27/74/569702774.db2.gz BHGMUXZBNIUQAD-JPYJTQIMSA-N 1 2 477.645 6.129 50 0 biogenic JKAALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3cccc(Cl)c3Cl)cc1)=[NH+]CC2 ZINC000035623010 569705523 /nfs/dbraw/zinc/70/55/23/569705523.db2.gz NYUHLSQASPECAB-UHFFFAOYSA-N 1 2 484.383 6.243 50 0 JKAALO COc1cc(-c2[nH+]c3cc(C)ccn3c2Nc2ccc(Br)cc2)cc(OC)c1O ZINC000035615951 569705534 /nfs/dbraw/zinc/70/55/34/569705534.db2.gz YKONLKQERXHDQV-UHFFFAOYSA-N 1 2 454.324 5.539 50 0 JKAALO COc1cc(-c2[nH+]c3ccc(Cl)cn3c2Nc2ccc(Br)cc2)cc(OC)c1O ZINC000035615964 569705636 /nfs/dbraw/zinc/70/56/36/569705636.db2.gz ZQXTUUHRJSPBGH-UHFFFAOYSA-N 1 2 474.742 5.884 50 0 JKAALO COc1ccc(-c2cc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)n(-c3cccc(Cl)c3)n2)cc1 ZINC000035708730 569707706 /nfs/dbraw/zinc/70/77/06/569707706.db2.gz BPVJEXDYGVIORZ-UHFFFAOYSA-N 1 2 487.003 5.159 50 0 JKAALO Cc1oc(-c2ccc(C(=O)NC3CCCCCCC3)cc2)nc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000085385004 569709881 /nfs/dbraw/zinc/70/98/81/569709881.db2.gz ULBVBGBTHJECIN-UHFFFAOYSA-N 1 2 486.660 5.815 50 0 JKAALO Cc1nc(N2CCN(C(=O)C[C@@H](C)CC(C)(C)C)CC2)c(Cc2ccc(Cl)cc2)c(C)[nH+]1 ZINC000035768974 569710290 /nfs/dbraw/zinc/71/02/90/569710290.db2.gz LBYHDGGXKRNXHT-GOSISDBHSA-N 1 2 457.062 5.449 50 0 JKAALO Cc1nc(N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)c(Cc2ccc(Cl)cc2)c(C)[nH+]1 ZINC000035768976 569710335 /nfs/dbraw/zinc/71/03/35/569710335.db2.gz MFTFGDKBCHMVNI-UHFFFAOYSA-N 1 2 477.052 5.598 50 0 JKAALO Cc1[nH+]c(-c2ccccc2)nc(N2CCN(C(=O)Nc3ccc(F)cc3F)CC2)c1C(C)C ZINC000035769363 569710463 /nfs/dbraw/zinc/71/04/63/569710463.db2.gz PELKLWBJBGDHRR-UHFFFAOYSA-N 1 2 451.521 5.208 50 0 JKAALO CCc1[nH+]c(C)nc(N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)c1Cc1ccc(Cl)cc1 ZINC000035769188 569710499 /nfs/dbraw/zinc/71/04/99/569710499.db2.gz ZSQMRFRGCMBRTF-UHFFFAOYSA-N 1 2 491.079 5.852 50 0 JKAALO Cc1nc(N2CCN(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)c(Cc2ccc(Cl)cc2)c(C)[nH+]1 ZINC000035769307 569710535 /nfs/dbraw/zinc/71/05/35/569710535.db2.gz LXTUWOQJCLPQQN-UHFFFAOYSA-N 1 2 494.083 5.138 50 0 JKAALO Cc1ccc(NC(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3ccc(Cl)cc3)CC2)c(C)c1 ZINC000035807149 569711618 /nfs/dbraw/zinc/71/16/18/569711618.db2.gz LFUBCYODYSKSOD-UHFFFAOYSA-N 1 2 464.013 5.309 50 0 JKAALO CC[C@H](C)NC(=O)c1csc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(Cl)cc2)n1 ZINC000035815578 569712430 /nfs/dbraw/zinc/71/24/30/569712430.db2.gz FVLDAULMBOODLN-SFHVURJKSA-N 1 2 481.065 6.051 50 0 JKAALO CC[C@H](C)NC(=O)c1csc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(Cl)cc2)n1 ZINC000035815578 569712431 /nfs/dbraw/zinc/71/24/31/569712431.db2.gz FVLDAULMBOODLN-SFHVURJKSA-N 1 2 481.065 6.051 50 0 JKAALO COC(=O)c1ccccc1C[N@H+](Cc1cccn1Cc1cccc(C(F)(F)F)c1)Cc1ccccc1 ZINC000035841175 569713979 /nfs/dbraw/zinc/71/39/79/569713979.db2.gz NOAFPMUNWHMALG-UHFFFAOYSA-N 1 2 492.541 6.544 50 0 JKAALO COC(=O)c1ccccc1C[N@@H+](Cc1cccn1Cc1cccc(C(F)(F)F)c1)Cc1ccccc1 ZINC000035841175 569713980 /nfs/dbraw/zinc/71/39/80/569713980.db2.gz NOAFPMUNWHMALG-UHFFFAOYSA-N 1 2 492.541 6.544 50 0 JKAALO C[C@H](c1ccccc1)n1c(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc2ccsc21 ZINC000035843911 569714521 /nfs/dbraw/zinc/71/45/21/569714521.db2.gz HGYBOIJIHLCDMM-YVWYTEFXSA-N 1 2 455.627 5.783 50 0 JKAALO CCCC[N@H+](CC(=O)N1CCS[C@@H]1c1ccccc1Cl)Cc1ccc(Cl)cc1Cl ZINC000035843720 569714525 /nfs/dbraw/zinc/71/45/25/569714525.db2.gz GQKFYZOMJYGBMP-JOCHJYFZSA-N 1 2 471.881 6.523 50 0 JKAALO CCCC[N@@H+](CC(=O)N1CCS[C@@H]1c1ccccc1Cl)Cc1ccc(Cl)cc1Cl ZINC000035843720 569714526 /nfs/dbraw/zinc/71/45/26/569714526.db2.gz GQKFYZOMJYGBMP-JOCHJYFZSA-N 1 2 471.881 6.523 50 0 JKAALO COCCC[N@H+](CC(=O)N1CCS[C@@H]1c1ccc(OC)cc1)Cc1ccc(Cl)cc1Cl ZINC000035843696 569714583 /nfs/dbraw/zinc/71/45/83/569714583.db2.gz GVYQSESITOOQLE-HSZRJFAPSA-N 1 2 483.461 5.115 50 0 JKAALO COCCC[N@@H+](CC(=O)N1CCS[C@@H]1c1ccc(OC)cc1)Cc1ccc(Cl)cc1Cl ZINC000035843696 569714585 /nfs/dbraw/zinc/71/45/85/569714585.db2.gz GVYQSESITOOQLE-HSZRJFAPSA-N 1 2 483.461 5.115 50 0 JKAALO CCCC[N@H+](CC(=O)N1CCS[C@H]1c1ccccc1Cl)Cc1ccc(Cl)cc1Cl ZINC000035843721 569714601 /nfs/dbraw/zinc/71/46/01/569714601.db2.gz GQKFYZOMJYGBMP-QFIPXVFZSA-N 1 2 471.881 6.523 50 0 JKAALO CCCC[N@@H+](CC(=O)N1CCS[C@H]1c1ccccc1Cl)Cc1ccc(Cl)cc1Cl ZINC000035843721 569714603 /nfs/dbraw/zinc/71/46/03/569714603.db2.gz GQKFYZOMJYGBMP-QFIPXVFZSA-N 1 2 471.881 6.523 50 0 JKAALO O=C(c1cc2ccsc2n1Cc1cccc(F)c1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000035843866 569714637 /nfs/dbraw/zinc/71/46/37/569714637.db2.gz IEFBMLCYLHXGEL-WEVVVXLNSA-N 1 2 459.590 5.361 50 0 JKAALO CC(C)CC[N@H+](Cc1cccn1Cc1ccc(C(F)(F)F)cc1)Cc1c(F)cccc1F ZINC000035844721 569715243 /nfs/dbraw/zinc/71/52/43/569715243.db2.gz MBSHZWKNLXAYQX-UHFFFAOYSA-N 1 2 450.495 6.882 50 0 JKAALO CC(C)CC[N@@H+](Cc1cccn1Cc1ccc(C(F)(F)F)cc1)Cc1c(F)cccc1F ZINC000035844721 569715244 /nfs/dbraw/zinc/71/52/44/569715244.db2.gz MBSHZWKNLXAYQX-UHFFFAOYSA-N 1 2 450.495 6.882 50 0 JKAALO CC[C@@H](C)[N@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1cc(F)ccc1F ZINC000035844799 569715391 /nfs/dbraw/zinc/71/53/91/569715391.db2.gz PRNOZCXTVBSALD-HXUWFJFHSA-N 1 2 454.561 5.738 50 0 JKAALO CC[C@@H](C)[N@@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1cc(F)ccc1F ZINC000035844799 569715392 /nfs/dbraw/zinc/71/53/92/569715392.db2.gz PRNOZCXTVBSALD-HXUWFJFHSA-N 1 2 454.561 5.738 50 0 JKAALO CC[C@@H](C)[N@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1cccc(F)c1F ZINC000035844801 569715477 /nfs/dbraw/zinc/71/54/77/569715477.db2.gz WOFFLBJQCGWQOZ-HXUWFJFHSA-N 1 2 454.561 5.738 50 0 JKAALO CC[C@@H](C)[N@@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1cccc(F)c1F ZINC000035844801 569715478 /nfs/dbraw/zinc/71/54/78/569715478.db2.gz WOFFLBJQCGWQOZ-HXUWFJFHSA-N 1 2 454.561 5.738 50 0 JKAALO COc1ccc(-c2coc3c4c(cc(=O)c-3c2O)OC(=O)C[C@H]4c2ccc[nH+]c2N2CCCCC2)cc1 ZINC000085875264 569715757 /nfs/dbraw/zinc/71/57/57/569715757.db2.gz RRYMXPRROAMQOB-FQEVSTJZSA-N 1 2 498.535 5.001 50 0 biogenic JKAALO CCCCC[N@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1c(F)cccc1F ZINC000035844999 569715795 /nfs/dbraw/zinc/71/57/95/569715795.db2.gz RNABXRAQWZKMRS-UHFFFAOYSA-N 1 2 468.588 6.130 50 0 JKAALO CCCCC[N@@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1c(F)cccc1F ZINC000035844999 569715796 /nfs/dbraw/zinc/71/57/96/569715796.db2.gz RNABXRAQWZKMRS-UHFFFAOYSA-N 1 2 468.588 6.130 50 0 JKAALO CCN(Cc1nn(-c2ccc(C)cc2)c2c1C[N@H+](Cc1ccc(F)cc1)CC2)C(=O)C1CCCC1 ZINC000035887302 569720854 /nfs/dbraw/zinc/72/08/54/569720854.db2.gz IRKUCJLWUBXUEO-UHFFFAOYSA-N 1 2 474.624 5.417 50 0 JKAALO CCN(Cc1nn(-c2ccc(C)cc2)c2c1C[N@@H+](Cc1ccc(F)cc1)CC2)C(=O)C1CCCC1 ZINC000035887302 569720855 /nfs/dbraw/zinc/72/08/55/569720855.db2.gz IRKUCJLWUBXUEO-UHFFFAOYSA-N 1 2 474.624 5.417 50 0 JKAALO Cc1nc(N2CCN(C(=O)C[C@@H](C)CC(C)(C)C)CC2)c(Cc2cccc(C(F)(F)F)c2)c(C)[nH+]1 ZINC000035887715 569721013 /nfs/dbraw/zinc/72/10/13/569721013.db2.gz YQSGMZKUOBJHCO-GOSISDBHSA-N 1 2 490.614 5.814 50 0 JKAALO Cc1nc(N2CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)c(Cc2ccccc2F)c(C)[nH+]1 ZINC000035888041 569721120 /nfs/dbraw/zinc/72/11/20/569721120.db2.gz ITHMQFRISIHPAY-UHFFFAOYSA-N 1 2 461.585 5.301 50 0 JKAALO CCc1ccccc1NC(=O)N1CCN(c2nc(C)[nH+]c(C)c2Cc2cccc(C(F)(F)F)c2)CC1 ZINC000035888095 569721157 /nfs/dbraw/zinc/72/11/57/569721157.db2.gz KEOLRGDTFFKUOE-UHFFFAOYSA-N 1 2 497.565 5.620 50 0 JKAALO CCCCc1ccc(C(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3ccccc3Cl)CC2)cc1 ZINC000035888012 569721205 /nfs/dbraw/zinc/72/12/05/569721205.db2.gz OEEGUEQOPCKHGU-UHFFFAOYSA-N 1 2 477.052 5.643 50 0 JKAALO CCc1c(C)[nH+]c(-c2cccc(C)c2)nc1N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 ZINC000035889745 569721494 /nfs/dbraw/zinc/72/14/94/569721494.db2.gz OYYHVRNPNXDMIU-UHFFFAOYSA-N 1 2 476.624 5.952 50 0 JKAALO CCCCc1ccc(C(=O)N2CCN(c3nc(-c4cccc(C)c4)[nH+]c(C)c3CC)CC2)cc1 ZINC000035889778 569721596 /nfs/dbraw/zinc/72/15/96/569721596.db2.gz JULJDWJGYPHNMZ-UHFFFAOYSA-N 1 2 456.634 5.628 50 0 JKAALO Cc1cccc(-c2nc(N3CCN(C(=O)C[C@H](C)CC(C)(C)C)CC3)c(C(C)C)c(C)[nH+]2)c1 ZINC000035889906 569721781 /nfs/dbraw/zinc/72/17/81/569721781.db2.gz PEHCLWSNXMFAGW-NRFANRHFSA-N 1 2 450.671 5.995 50 0 JKAALO Cn1cc([C@H](CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c2ccc(Cl)cc2)c2ccccc21 ZINC000035891354 569721993 /nfs/dbraw/zinc/72/19/93/569721993.db2.gz OTJHRYPTQRVQEO-NRTJEHLZSA-N 1 2 498.070 6.211 50 0 JKAALO Cc1ccc([C@@H](CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c2cn(C)c3ccccc23)cc1 ZINC000035891604 569722109 /nfs/dbraw/zinc/72/21/09/569722109.db2.gz YIYVUONOGGSPHE-RZFDLJBBSA-N 1 2 477.652 5.866 50 0 JKAALO CCC(=O)N1CC[NH+](Cc2c(-c3cccc(OC)c3)nc3ccc(-c4cccc(C)c4)cn32)CC1 ZINC000095597806 569727862 /nfs/dbraw/zinc/72/78/62/569727862.db2.gz XHZDYWBIXQYITK-UHFFFAOYSA-N 1 2 468.601 5.040 50 0 JKAALO CCN(Cc1nn(-c2ccc(F)cc2)c2c1C[N@H+](Cc1ccc(F)cc1)CC2)C(=O)C(C)(C)C ZINC000035925735 569729195 /nfs/dbraw/zinc/72/91/95/569729195.db2.gz UNUDGZAZIORDKE-UHFFFAOYSA-N 1 2 466.576 5.103 50 0 JKAALO CCN(Cc1nn(-c2ccc(F)cc2)c2c1C[N@@H+](Cc1ccc(F)cc1)CC2)C(=O)C(C)(C)C ZINC000035925735 569729197 /nfs/dbraw/zinc/72/91/97/569729197.db2.gz UNUDGZAZIORDKE-UHFFFAOYSA-N 1 2 466.576 5.103 50 0 JKAALO CCN(Cc1nn(-c2ccc(C)cc2)c2c1C[N@H+](Cc1ccc(F)cc1)CC2)C(=O)NC(C)(C)C ZINC000035927977 569730737 /nfs/dbraw/zinc/73/07/37/569730737.db2.gz BXLHIKXBECVARV-UHFFFAOYSA-N 1 2 477.628 5.208 50 0 JKAALO CCN(Cc1nn(-c2ccc(C)cc2)c2c1C[N@@H+](Cc1ccc(F)cc1)CC2)C(=O)NC(C)(C)C ZINC000035927977 569730738 /nfs/dbraw/zinc/73/07/38/569730738.db2.gz BXLHIKXBECVARV-UHFFFAOYSA-N 1 2 477.628 5.208 50 0 JKAALO O=C(c1ccc(Cl)cc1)N(Cc1[nH+]ccn1Cc1ccc(Cl)cc1Cl)C[C@@H]1CCCO1 ZINC000035979698 569741574 /nfs/dbraw/zinc/74/15/74/569741574.db2.gz ONFMGWXJWIRALZ-FQEVSTJZSA-N 1 2 478.807 5.713 50 0 JKAALO Cc1ccc(C(=O)N(Cc2ccco2)Cc2[nH+]ccn2Cc2ccc(Cl)cc2Cl)cc1 ZINC000035979637 569741604 /nfs/dbraw/zinc/74/16/04/569741604.db2.gz JQGJKUOTAOYLMT-UHFFFAOYSA-N 1 2 454.357 5.982 50 0 JKAALO Cc1nc2cc(NC(=O)C(C)C)cc(C(=O)N3CCCC[C@H]3c3[nH+]ccn3C)c2n1Cc1ccccc1 ZINC000097259299 569744868 /nfs/dbraw/zinc/74/48/68/569744868.db2.gz NGONJOWRJWSVDO-VWLOTQADSA-N 1 2 498.631 5.088 50 0 JKAALO COC(=O)c1cccc(NC(=O)c2ccc(CSc3nc(N4CCCC4)c(C)c(C)[nH+]3)cc2)c1 ZINC000036023865 569750141 /nfs/dbraw/zinc/75/01/41/569750141.db2.gz VVHJJYFEKGRAQS-UHFFFAOYSA-N 1 2 476.602 5.025 50 0 JKAALO O=C(NCCc1ccccn1)c1coc(C[N@@H+](Cc2cccc(Oc3ccccc3)c2)CC2CC2)n1 ZINC000036024245 569750411 /nfs/dbraw/zinc/75/04/11/569750411.db2.gz UAOBHPMMLKZIFH-UHFFFAOYSA-N 1 2 482.584 5.247 50 0 JKAALO O=C(NCCc1ccccn1)c1coc(C[N@H+](Cc2cccc(Oc3ccccc3)c2)CC2CC2)n1 ZINC000036024245 569750413 /nfs/dbraw/zinc/75/04/13/569750413.db2.gz UAOBHPMMLKZIFH-UHFFFAOYSA-N 1 2 482.584 5.247 50 0 JKAALO Cc1[nH+]c(SCc2cccc(C(=O)N(C)Cc3ccccc3)c2)nc(N(C)Cc2ccccc2)c1C ZINC000036029245 569751061 /nfs/dbraw/zinc/75/10/61/569751061.db2.gz WSANTLUZQJLHDR-UHFFFAOYSA-N 1 2 496.680 6.294 50 0 JKAALO O=C1C[C@H](N2CC[NH+]([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)C(=O)N1c1cccc(Cl)c1 ZINC000100096155 569752865 /nfs/dbraw/zinc/75/28/65/569752865.db2.gz XYSSWJJXZFNWDV-AHWVRZQESA-N 1 2 494.422 5.033 50 0 JKAALO O=C1C[C@H](N2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)C(=O)N1c1cccc(Cl)c1 ZINC000100096159 569752901 /nfs/dbraw/zinc/75/29/01/569752901.db2.gz XYSSWJJXZFNWDV-AZGAKELHSA-N 1 2 494.422 5.033 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)c1ccccc1Cl)[N@H+](Cc1cccc(F)c1)CC2 ZINC000036040985 569753448 /nfs/dbraw/zinc/75/34/48/569753448.db2.gz IDNQWMWUPMSTCZ-HSZRJFAPSA-N 1 2 468.956 5.026 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)c1ccccc1Cl)[N@@H+](Cc1cccc(F)c1)CC2 ZINC000036040985 569753449 /nfs/dbraw/zinc/75/34/49/569753449.db2.gz IDNQWMWUPMSTCZ-HSZRJFAPSA-N 1 2 468.956 5.026 50 0 JKAALO COc1cc2c(cc1OC)[C@H]([C@H](C)NC(=O)c1ccccc1Cl)[N@H+](Cc1ccc(F)cc1)CC2 ZINC000036042925 569754248 /nfs/dbraw/zinc/75/42/48/569754248.db2.gz XXBZVPZPMNYSSG-QLXKLKPCSA-N 1 2 482.983 5.414 50 0 JKAALO COc1cc2c(cc1OC)[C@H]([C@H](C)NC(=O)c1ccccc1Cl)[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000036042925 569754250 /nfs/dbraw/zinc/75/42/50/569754250.db2.gz XXBZVPZPMNYSSG-QLXKLKPCSA-N 1 2 482.983 5.414 50 0 JKAALO COc1cc2c(cc1OC)[C@H]([C@H](C)NC(=O)c1ccccc1Cl)[N@H+](Cc1cccc(F)c1)CC2 ZINC000036042969 569754312 /nfs/dbraw/zinc/75/43/12/569754312.db2.gz JMNFLYBXVRCBGZ-QLXKLKPCSA-N 1 2 482.983 5.414 50 0 JKAALO COc1cc2c(cc1OC)[C@H]([C@H](C)NC(=O)c1ccccc1Cl)[N@@H+](Cc1cccc(F)c1)CC2 ZINC000036042969 569754313 /nfs/dbraw/zinc/75/43/13/569754313.db2.gz JMNFLYBXVRCBGZ-QLXKLKPCSA-N 1 2 482.983 5.414 50 0 JKAALO COc1cc2c(cc1OC)[C@@H]([C@@H](C)NC(=O)c1cccc(Cl)c1)[N@H+](Cc1ccccc1F)CC2 ZINC000036043059 569754335 /nfs/dbraw/zinc/75/43/35/569754335.db2.gz MROYYMRTGHKPSN-WGDIFIGCSA-N 1 2 482.983 5.414 50 0 JKAALO COc1cc2c(cc1OC)[C@@H]([C@@H](C)NC(=O)c1cccc(Cl)c1)[N@@H+](Cc1ccccc1F)CC2 ZINC000036043059 569754337 /nfs/dbraw/zinc/75/43/37/569754337.db2.gz MROYYMRTGHKPSN-WGDIFIGCSA-N 1 2 482.983 5.414 50 0 JKAALO COc1cc2c(cc1OC)[C@H]([C@@H](C)NC(=O)c1ccccc1Cl)[N@H+](Cc1cccc(F)c1)CC2 ZINC000036042970 569754396 /nfs/dbraw/zinc/75/43/96/569754396.db2.gz JMNFLYBXVRCBGZ-QUGAMOGWSA-N 1 2 482.983 5.414 50 0 JKAALO COc1cc2c(cc1OC)[C@H]([C@@H](C)NC(=O)c1ccccc1Cl)[N@@H+](Cc1cccc(F)c1)CC2 ZINC000036042970 569754397 /nfs/dbraw/zinc/75/43/97/569754397.db2.gz JMNFLYBXVRCBGZ-QUGAMOGWSA-N 1 2 482.983 5.414 50 0 JKAALO COc1cc2c(cc1OC)[C@H]([C@H](C)NC(=O)Nc1ccc(C)cc1)[N@H+](Cc1ccc(F)cc1)CC2 ZINC000036043178 569754641 /nfs/dbraw/zinc/75/46/41/569754641.db2.gz RCKRJZRSULAGRC-PPHZAIPVSA-N 1 2 477.580 5.461 50 0 JKAALO COc1cc2c(cc1OC)[C@H]([C@H](C)NC(=O)Nc1ccc(C)cc1)[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000036043178 569754642 /nfs/dbraw/zinc/75/46/42/569754642.db2.gz RCKRJZRSULAGRC-PPHZAIPVSA-N 1 2 477.580 5.461 50 0 JKAALO COc1cc2c(cc1OC)[C@@H]([C@H](C)NC(=O)Nc1ccc(C)cc1)[N@H+](Cc1ccc(F)cc1)CC2 ZINC000036043174 569754661 /nfs/dbraw/zinc/75/46/61/569754661.db2.gz RCKRJZRSULAGRC-UZTOHYMASA-N 1 2 477.580 5.461 50 0 JKAALO COc1cc2c(cc1OC)[C@@H]([C@H](C)NC(=O)Nc1ccc(C)cc1)[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000036043174 569754663 /nfs/dbraw/zinc/75/46/63/569754663.db2.gz RCKRJZRSULAGRC-UZTOHYMASA-N 1 2 477.580 5.461 50 0 JKAALO CC[C@H](NC(=O)c1ccccc1Cl)[C@@H]1c2cc(OC)c(OC)cc2CC[N@H+]1Cc1ccc(F)cc1 ZINC000036048211 569755675 /nfs/dbraw/zinc/75/56/75/569755675.db2.gz WMBGVAUCACXABH-IGKIAQTJSA-N 1 2 497.010 5.804 50 0 JKAALO CC[C@H](NC(=O)c1ccccc1Cl)[C@@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1Cc1ccc(F)cc1 ZINC000036048211 569755677 /nfs/dbraw/zinc/75/56/77/569755677.db2.gz WMBGVAUCACXABH-IGKIAQTJSA-N 1 2 497.010 5.804 50 0 JKAALO CC[C@@H](NC(=O)c1ccc(OC)cc1)[C@H]1c2cc(OC)c(OC)cc2CC[N@H+]1Cc1ccc(F)cc1 ZINC000036048218 569755854 /nfs/dbraw/zinc/75/58/54/569755854.db2.gz ANTKRTRVMRFMHB-LEAFIULHSA-N 1 2 492.591 5.160 50 0 JKAALO CC[C@@H](NC(=O)c1ccc(OC)cc1)[C@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1Cc1ccc(F)cc1 ZINC000036048218 569755855 /nfs/dbraw/zinc/75/58/55/569755855.db2.gz ANTKRTRVMRFMHB-LEAFIULHSA-N 1 2 492.591 5.160 50 0 JKAALO CC[C@H](NC(=O)c1ccc(OC)cc1)[C@@H]1c2cc(OC)c(OC)cc2CC[N@H+]1Cc1ccccc1F ZINC000036048303 569755871 /nfs/dbraw/zinc/75/58/71/569755871.db2.gz YYGDSXJGVUWWAT-LSYYVWMOSA-N 1 2 492.591 5.160 50 0 JKAALO CC[C@H](NC(=O)c1ccc(OC)cc1)[C@@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1Cc1ccccc1F ZINC000036048303 569755872 /nfs/dbraw/zinc/75/58/72/569755872.db2.gz YYGDSXJGVUWWAT-LSYYVWMOSA-N 1 2 492.591 5.160 50 0 JKAALO CC[C@@H](NC(=O)c1ccccc1Cl)[C@H]1c2cc(OC)c(OC)cc2CC[N@H+]1Cc1ccc(F)cc1 ZINC000036048214 569755894 /nfs/dbraw/zinc/75/58/94/569755894.db2.gz WMBGVAUCACXABH-SHQCIBLASA-N 1 2 497.010 5.804 50 0 JKAALO CC[C@@H](NC(=O)c1ccccc1Cl)[C@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1Cc1ccc(F)cc1 ZINC000036048214 569755895 /nfs/dbraw/zinc/75/58/95/569755895.db2.gz WMBGVAUCACXABH-SHQCIBLASA-N 1 2 497.010 5.804 50 0 JKAALO COc1ccc(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2CNC(=S)Nc2cccc(C)c2)cc1 ZINC000036048539 569756169 /nfs/dbraw/zinc/75/61/69/569756169.db2.gz HLJTUPJQIJTYFV-RUZDIDTESA-N 1 2 491.657 5.107 50 0 JKAALO COc1ccc(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@H]2CNC(=S)Nc2cccc(C)c2)cc1 ZINC000036048539 569756170 /nfs/dbraw/zinc/75/61/70/569756170.db2.gz HLJTUPJQIJTYFV-RUZDIDTESA-N 1 2 491.657 5.107 50 0 JKAALO Cc1ccc(C[N@H+](Cc2ccco2)Cc2ccc(C(O)(c3cccc(F)c3)c3cccc(F)c3)o2)o1 ZINC000036202462 569757033 /nfs/dbraw/zinc/75/70/33/569757033.db2.gz KGKLDPFHXOYIOY-UHFFFAOYSA-N 1 2 489.518 6.539 50 0 JKAALO Cc1ccc(C[N@@H+](Cc2ccco2)Cc2ccc(C(O)(c3cccc(F)c3)c3cccc(F)c3)o2)o1 ZINC000036202462 569757034 /nfs/dbraw/zinc/75/70/34/569757034.db2.gz KGKLDPFHXOYIOY-UHFFFAOYSA-N 1 2 489.518 6.539 50 0 JKAALO Cc1ccc(C[N@@H+](Cc2ccc(C(O)(c3cccc(F)c3)c3cccc(F)c3)o2)C[C@H]2CCCO2)o1 ZINC000036202522 569757064 /nfs/dbraw/zinc/75/70/64/569757064.db2.gz IEOIEDDBCIHRPE-RUZDIDTESA-N 1 2 493.550 5.925 50 0 JKAALO Cc1ccc(C[N@H+](Cc2ccc(C(O)(c3cccc(F)c3)c3cccc(F)c3)o2)C[C@H]2CCCO2)o1 ZINC000036202522 569757065 /nfs/dbraw/zinc/75/70/65/569757065.db2.gz IEOIEDDBCIHRPE-RUZDIDTESA-N 1 2 493.550 5.925 50 0 JKAALO CC(C)(C)c1ccc(C(=O)N2CC[NH+]([C@H](C(=O)Nc3cccc(Cl)c3)C3CCCC3)CC2)cc1 ZINC000036311571 569759363 /nfs/dbraw/zinc/75/93/63/569759363.db2.gz PVYGTYAGJIMUNH-VWLOTQADSA-N 1 2 482.068 5.593 50 0 JKAALO CC[C@H](C(=O)N1CC[NH+]([C@H](C(=O)Nc2ccc(C(C)C)cc2)C2CCCC2)CC1)c1ccccc1 ZINC000036311806 569759734 /nfs/dbraw/zinc/75/97/34/569759734.db2.gz AORRLBCYCNIYPX-NSOVKSMOSA-N 1 2 475.677 5.645 50 0 JKAALO CC(C)(C)c1ccc(C(=O)N2CC[NH+]([C@H](C(=O)Nc3cccc(F)c3)C3CCCC3)CC2)cc1 ZINC000036311862 569759778 /nfs/dbraw/zinc/75/97/78/569759778.db2.gz IYQFLFXUMPCOCD-VWLOTQADSA-N 1 2 465.613 5.079 50 0 JKAALO COc1ccc([C@H]2CC(c3ccccc3Cl)=NN2C(=O)C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000036341189 569764373 /nfs/dbraw/zinc/76/43/73/569764373.db2.gz XYKXRAUOICBENE-AREMUKBSSA-N 1 2 459.977 5.085 50 0 JKAALO COc1ccc([C@H]2CC(c3ccccc3Cl)=NN2C(=O)C[N@H+]2CCc3ccccc3C2)cc1 ZINC000036341189 569764374 /nfs/dbraw/zinc/76/43/74/569764374.db2.gz XYKXRAUOICBENE-AREMUKBSSA-N 1 2 459.977 5.085 50 0 JKAALO Cc1nn(-c2ccccc2)c(Oc2ccc(C)cc2)c1C[N@@H+](Cc1ccco1)C[C@H](O)COC(C)C ZINC000036346169 569769047 /nfs/dbraw/zinc/76/90/47/569769047.db2.gz FNQPZXXBNGRPGX-VWLOTQADSA-N 1 2 489.616 5.663 50 0 JKAALO Cc1nn(-c2ccccc2)c(Oc2ccc(C)cc2)c1C[N@H+](Cc1ccco1)C[C@H](O)COC(C)C ZINC000036346169 569769048 /nfs/dbraw/zinc/76/90/48/569769048.db2.gz FNQPZXXBNGRPGX-VWLOTQADSA-N 1 2 489.616 5.663 50 0 JKAALO Cc1nn(-c2ccccc2)c(Oc2ccc(C)cc2)c1C[N@@H+](Cc1ccco1)C[C@@H](O)COC(C)C ZINC000036346170 569769059 /nfs/dbraw/zinc/76/90/59/569769059.db2.gz FNQPZXXBNGRPGX-RUZDIDTESA-N 1 2 489.616 5.663 50 0 JKAALO Cc1nn(-c2ccccc2)c(Oc2ccc(C)cc2)c1C[N@H+](Cc1ccco1)C[C@@H](O)COC(C)C ZINC000036346170 569769060 /nfs/dbraw/zinc/76/90/60/569769060.db2.gz FNQPZXXBNGRPGX-RUZDIDTESA-N 1 2 489.616 5.663 50 0 JKAALO FC(F)(F)c1cccc(C[N@@H+]2CCCn3cccc3[C@H]2c2cccc(Oc3ccccc3)c2)c1 ZINC000036347891 569771004 /nfs/dbraw/zinc/77/10/04/569771004.db2.gz RDLCFMSXSBWDKV-HHHXNRCGSA-N 1 2 462.515 7.295 50 0 JKAALO FC(F)(F)c1cccc(C[N@H+]2CCCn3cccc3[C@H]2c2cccc(Oc3ccccc3)c2)c1 ZINC000036347891 569771005 /nfs/dbraw/zinc/77/10/05/569771005.db2.gz RDLCFMSXSBWDKV-HHHXNRCGSA-N 1 2 462.515 7.295 50 0 JKAALO COc1cc2c(cc1OC)C[N@H+](Cc1cc(=O)c(OCc3ccc(Cl)cc3Cl)co1)CC2 ZINC000036358302 569772116 /nfs/dbraw/zinc/77/21/16/569772116.db2.gz VMPSMCWUACROAG-UHFFFAOYSA-N 1 2 476.356 5.101 50 0 JKAALO COc1cc2c(cc1OC)C[N@@H+](Cc1cc(=O)c(OCc3ccc(Cl)cc3Cl)co1)CC2 ZINC000036358302 569772117 /nfs/dbraw/zinc/77/21/17/569772117.db2.gz VMPSMCWUACROAG-UHFFFAOYSA-N 1 2 476.356 5.101 50 0 JKAALO C[N@@H+]1C[C@@H](c2ccc(Cl)cc2Cl)[C@]2(COc3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12 ZINC000036382167 569773711 /nfs/dbraw/zinc/77/37/11/569773711.db2.gz IDNZTPLNXDWVMR-CNVLFFCLSA-N 1 2 479.363 5.132 50 0 JKAALO C[N@H+]1C[C@@H](c2ccc(Cl)cc2Cl)[C@]2(COc3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12 ZINC000036382167 569773712 /nfs/dbraw/zinc/77/37/12/569773712.db2.gz IDNZTPLNXDWVMR-CNVLFFCLSA-N 1 2 479.363 5.132 50 0 JKAALO CC[C@]1(c2cccc(Cl)c2)NC(=O)N(C[N@@H+]2CCc3sccc3[C@H]2c2ccccc2)C1=O ZINC000036391743 569774515 /nfs/dbraw/zinc/77/45/15/569774515.db2.gz VAAPGGDHJRGIFX-RCZVLFRGSA-N 1 2 466.006 5.164 50 0 JKAALO CC[C@]1(c2cccc(Cl)c2)NC(=O)N(C[N@H+]2CCc3sccc3[C@H]2c2ccccc2)C1=O ZINC000036391743 569774517 /nfs/dbraw/zinc/77/45/17/569774517.db2.gz VAAPGGDHJRGIFX-RCZVLFRGSA-N 1 2 466.006 5.164 50 0 JKAALO C[C@@](Cc1nc2ccccc2s1)(C(=O)NCc1ccc(Cn2cc[nH+]c2)cc1)c1ccccc1 ZINC000036396448 569775013 /nfs/dbraw/zinc/77/50/13/569775013.db2.gz UABHFAUNFMJBKS-NDEPHWFRSA-N 1 2 466.610 5.358 50 0 JKAALO COc1c2c(cc3c1[C@@H](CC(=O)c1ccc4noc(-c5ccccc5)c4c1)[N@H+](C)CC3)OCO2 ZINC000036636076 569779535 /nfs/dbraw/zinc/77/95/35/569779535.db2.gz XNRBWDKGFKKHMX-OAQYLSRUSA-N 1 2 456.498 5.034 50 0 JKAALO COc1c2c(cc3c1[C@@H](CC(=O)c1ccc4noc(-c5ccccc5)c4c1)[N@@H+](C)CC3)OCO2 ZINC000036636076 569779536 /nfs/dbraw/zinc/77/95/36/569779536.db2.gz XNRBWDKGFKKHMX-OAQYLSRUSA-N 1 2 456.498 5.034 50 0 JKAALO C[C@@H]1CN(c2cc(Oc3ccc(Cl)cc3)ncn2)CC[N@@H+]1Cc1cccc(C(F)(F)F)c1 ZINC000037356555 569783476 /nfs/dbraw/zinc/78/34/76/569783476.db2.gz PLSFSFPWOZYLQQ-MRXNPFEDSA-N 1 2 462.903 5.652 50 0 JKAALO C[C@@H]1CN(c2cc(Oc3ccc(Cl)cc3)ncn2)CC[N@H+]1Cc1cccc(C(F)(F)F)c1 ZINC000037356555 569783477 /nfs/dbraw/zinc/78/34/77/569783477.db2.gz PLSFSFPWOZYLQQ-MRXNPFEDSA-N 1 2 462.903 5.652 50 0 JKAALO COc1ccc([C@@H]2c3ccc4ccccc4c3Oc3ncn(CCCn4cc[nH+]c4)c(=N)c32)cc1OC ZINC000101132508 569783973 /nfs/dbraw/zinc/78/39/73/569783973.db2.gz CRBJTYVJVJERPH-RUZDIDTESA-N 1 2 493.567 5.106 50 0 JKAALO CN(Cc1nn(-c2ccc(F)cc2)c2c1C[N@H+](Cc1ccccc1F)CC2)C(=O)C1CCCCC1 ZINC000037377377 569784522 /nfs/dbraw/zinc/78/45/22/569784522.db2.gz AWDYUCHMCVJCJP-UHFFFAOYSA-N 1 2 478.587 5.248 50 0 JKAALO CN(Cc1nn(-c2ccc(F)cc2)c2c1C[N@@H+](Cc1ccccc1F)CC2)C(=O)C1CCCCC1 ZINC000037377377 569784523 /nfs/dbraw/zinc/78/45/23/569784523.db2.gz AWDYUCHMCVJCJP-UHFFFAOYSA-N 1 2 478.587 5.248 50 0 JKAALO CC(C)CC(=O)N1CC[NH+](Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000037385054 569786034 /nfs/dbraw/zinc/78/60/34/569786034.db2.gz NRFIUPNLKUVBHD-UHFFFAOYSA-N 1 2 487.047 6.012 50 0 JKAALO CCC[C@@H](C(=O)NCc1ccc2c(c1)OCO2)n1c(Cc2ccc(F)cc2)[nH+]c2cc(C)c(C)cc21 ZINC000037397235 569786625 /nfs/dbraw/zinc/78/66/25/569786625.db2.gz XJUSVYBDAJFIDS-DEOSSOPVSA-N 1 2 487.575 5.769 50 0 JKAALO COc1ccc(CCNC(=O)[C@@H](C)n2c(Cc3ccc(F)cc3)[nH+]c3cc(C)c(C)cc32)cc1OC ZINC000037397140 569786705 /nfs/dbraw/zinc/78/67/05/569786705.db2.gz NWXOZOQRBRXSDI-HXUWFJFHSA-N 1 2 489.591 5.320 50 0 JKAALO Cc1cc2[nH+]c(Cc3ccc(F)cc3)n([C@@H](C(=O)Nc3ccc(F)cc3)c3ccccc3)c2cc1C ZINC000037397524 569786772 /nfs/dbraw/zinc/78/67/72/569786772.db2.gz VQYKNOFOBQRKIC-GDLZYMKVSA-N 1 2 481.546 6.750 50 0 JKAALO Cc1cc2[nH+]c(Cc3ccc(F)cc3)n([C@@H](C(=O)Nc3cccc(F)c3)c3ccccc3)c2cc1C ZINC000037397526 569786870 /nfs/dbraw/zinc/78/68/70/569786870.db2.gz OQYBGNUUPNTHPG-GDLZYMKVSA-N 1 2 481.546 6.750 50 0 JKAALO COc1ccc(CCNC(=O)[C@@H](C)n2c(Cc3ccccc3F)[nH+]c3cc(C)c(C)cc32)cc1OC ZINC000037398043 569787032 /nfs/dbraw/zinc/78/70/32/569787032.db2.gz OPJVDGDPEZJATR-HXUWFJFHSA-N 1 2 489.591 5.320 50 0 JKAALO COc1ccc(NC(=O)Cn2c(Cc3ccccc3Cl)[nH+]c3cc(C)c(C)cc32)cc1OC ZINC000037398017 569787095 /nfs/dbraw/zinc/78/70/95/569787095.db2.gz LNPFFUCBSYVXGM-UHFFFAOYSA-N 1 2 463.965 5.553 50 0 JKAALO Cc1cc2[nH+]c(Cc3ccc(Cl)cc3Cl)n(CCC(=O)NCc3ccco3)c2cc1C ZINC000037398862 569787425 /nfs/dbraw/zinc/78/74/25/569787425.db2.gz IWCPUNATVCENNM-UHFFFAOYSA-N 1 2 456.373 5.850 50 0 JKAALO Cc1cc2[nH+]c(Cc3ccc(Cl)cc3Cl)n(CCC(=O)NCCc3ccccn3)c2cc1C ZINC000037399002 569787504 /nfs/dbraw/zinc/78/75/04/569787504.db2.gz NONYBBNYBOQWCI-UHFFFAOYSA-N 1 2 481.427 5.695 50 0 JKAALO COc1ccc(-c2nc3sc4cc(C)ccc4n3c2C[NH+]2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000037399124 569787580 /nfs/dbraw/zinc/78/75/80/569787580.db2.gz BNIZGUSLOQSXAI-UHFFFAOYSA-N 1 2 486.597 5.084 50 0 JKAALO CC(C)NC(=O)N1CC[NH+](Cc2c(-c3ccccc3)nc3sc4cc(Cl)ccc4n23)CC1 ZINC000037400003 569787988 /nfs/dbraw/zinc/78/79/88/569787988.db2.gz ALFLPGADXNCPCW-UHFFFAOYSA-N 1 2 468.026 5.105 50 0 JKAALO Cc1ccccc1S(=O)(=O)N(c1ccc(F)cc1)C1CC[NH+](Cc2c(F)cccc2F)CC1 ZINC000037570557 569795806 /nfs/dbraw/zinc/79/58/06/569795806.db2.gz VXCSQYYPFJJAJQ-UHFFFAOYSA-N 1 2 474.548 5.272 50 0 JKAALO Cc1ccccc1S(=O)(=O)N(c1ccc(F)cc1)C1CC[NH+](Cc2cccc(F)c2F)CC1 ZINC000037587788 569796703 /nfs/dbraw/zinc/79/67/03/569796703.db2.gz GVACIAREMWEUTG-UHFFFAOYSA-N 1 2 474.548 5.272 50 0 JKAALO O=S(=O)(c1ccc(F)cc1)N(c1ccc(F)cc1)C1CC[NH+](Cc2cccc(F)c2F)CC1 ZINC000037588001 569796774 /nfs/dbraw/zinc/79/67/74/569796774.db2.gz AYEWGIRHGQYOOQ-UHFFFAOYSA-N 1 2 478.511 5.103 50 0 JKAALO Cc1sc(NC(=O)c2cccs2)c([C@@H](c2ccc(OC(F)F)cc2)[NH+]2CCOCC2)c1C ZINC000038546103 569802699 /nfs/dbraw/zinc/80/26/99/569802699.db2.gz DPPZIQGTXUNXHQ-HXUWFJFHSA-N 1 2 478.586 5.702 50 0 JKAALO CCOC(=O)C1CC[NH+]([C@@H](c2cc(C)sc2NC(=O)c2ccco2)c2ccc(Cl)cc2)CC1 ZINC000038546351 569802892 /nfs/dbraw/zinc/80/28/92/569802892.db2.gz OAILQSBLFXUYBO-JOCHJYFZSA-N 1 2 487.021 5.920 50 0 JKAALO CCOC(=O)C1CC[NH+]([C@@H](c2cc(C)sc2NC(=O)c2ccco2)c2cccc(F)c2)CC1 ZINC000038546359 569802955 /nfs/dbraw/zinc/80/29/55/569802955.db2.gz QLSKKCXAUFSIEF-JOCHJYFZSA-N 1 2 470.566 5.405 50 0 JKAALO CCOC(=O)C1CC[NH+]([C@H](c2cc(C)sc2NC(=O)c2ccco2)c2ccc(Cl)cc2)CC1 ZINC000038546350 569802989 /nfs/dbraw/zinc/80/29/89/569802989.db2.gz OAILQSBLFXUYBO-QFIPXVFZSA-N 1 2 487.021 5.920 50 0 JKAALO CCOC(=O)C1CC[NH+]([C@@H](c2cc(CC)sc2NC(=O)c2ccco2)c2ccc(F)cc2)CC1 ZINC000038546381 569803136 /nfs/dbraw/zinc/80/31/36/569803136.db2.gz DGMXRWYUKACTDP-HSZRJFAPSA-N 1 2 484.593 5.659 50 0 JKAALO CC(C)c1ccc([C@@H](c2c(NC(=O)c3ccco3)sc3c2CCCC3)[NH+]2CCN(C)CC2)cc1 ZINC000038546515 569803205 /nfs/dbraw/zinc/80/32/05/569803205.db2.gz XWCGCZMIOHKZHN-SANMLTNESA-N 1 2 477.674 5.932 50 0 JKAALO CCN1CC[NH+]([C@@H](c2c(NC(=O)c3ccco3)sc3c2CCCC3)c2ccc(C(C)C)cc2)CC1 ZINC000038546597 569803340 /nfs/dbraw/zinc/80/33/40/569803340.db2.gz YEZINPPRPWHBDQ-HHHXNRCGSA-N 1 2 491.701 6.323 50 0 JKAALO CCN1CC[NH+]([C@H](c2c(NC(=O)c3ccco3)sc3c2CCCC3)c2ccc(C(C)C)cc2)CC1 ZINC000038546596 569803345 /nfs/dbraw/zinc/80/33/45/569803345.db2.gz YEZINPPRPWHBDQ-MHZLTWQESA-N 1 2 491.701 6.323 50 0 JKAALO CCN1CC[NH+]([C@@H](c2c(NC(=O)c3ccco3)sc3c2CCCC3)c2ccc(C)cc2)CC1 ZINC000038546593 569803372 /nfs/dbraw/zinc/80/33/72/569803372.db2.gz OVVMJBQNJBLSID-RUZDIDTESA-N 1 2 463.647 5.508 50 0 JKAALO Cc1sc(NC(=O)c2cccs2)c([C@@H](c2ccc(C(C)C)cc2)[NH+]2CCN(C)CC2)c1C ZINC000038546755 569803523 /nfs/dbraw/zinc/80/35/23/569803523.db2.gz MVDJQVJNSQZFSE-XMMPIXPASA-N 1 2 467.704 6.139 50 0 JKAALO O=C(Nc1sc2c(c1[C@H](c1ccccn1)[NH+]1CCN(c3ccccc3)CC1)CCCC2)c1ccco1 ZINC000038546631 569803537 /nfs/dbraw/zinc/80/35/37/569803537.db2.gz ADSMMCJFCKSFRR-MHZLTWQESA-N 1 2 498.652 5.779 50 0 JKAALO CCOC(=O)N1CC[NH+]([C@H](c2cccs2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)CC1 ZINC000038546628 569803543 /nfs/dbraw/zinc/80/35/43/569803543.db2.gz YEJAPVJNWOUQJG-JOCHJYFZSA-N 1 2 499.658 5.397 50 0 JKAALO COc1ccc(OC)c([C@@H](Nc2cccc[nH+]2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)c1 ZINC000038547463 569803894 /nfs/dbraw/zinc/80/38/94/569803894.db2.gz RIIXIDXRTOPVTM-RUZDIDTESA-N 1 2 489.597 6.086 50 0 JKAALO COc1cccc([C@H](Nc2cccc[nH+]2)c2c3c(sc2NC(=O)c2ccccc2)CCCC3)c1 ZINC000038547475 569803966 /nfs/dbraw/zinc/80/39/66/569803966.db2.gz LQSAUEUDOBWZPS-SANMLTNESA-N 1 2 469.610 6.484 50 0 JKAALO COc1cccc([C@@H](Nc2cccc[nH+]2)c2c(C)c(C)sc2NC(=O)c2ccccc2)c1OC ZINC000038547522 569804122 /nfs/dbraw/zinc/80/41/22/569804122.db2.gz XMCQZZKHCIIEMH-XMMPIXPASA-N 1 2 473.598 6.231 50 0 JKAALO COc1ccc(OC)c([C@@H](Nc2cccc[nH+]2)c2c(C)c(C)sc2NC(=O)c2ccccc2)c1 ZINC000038547534 569804154 /nfs/dbraw/zinc/80/41/54/569804154.db2.gz JRGOKWYMLYVHRV-RUZDIDTESA-N 1 2 473.598 6.231 50 0 JKAALO COc1cccc([C@H](Nc2cccc[nH+]2)c2c(C)c(C)sc2NC(=O)c2ccco2)c1OC ZINC000038547695 569804375 /nfs/dbraw/zinc/80/43/75/569804375.db2.gz PEPAEPRYUYRVTJ-QFIPXVFZSA-N 1 2 463.559 5.824 50 0 JKAALO CCc1cc([C@H](Nc2cccc[nH+]2)c2ccc(Br)cc2)c(NC(=O)c2ccco2)s1 ZINC000038547876 569804411 /nfs/dbraw/zinc/80/44/11/569804411.db2.gz YSJXAWCGMIMDKB-OAQYLSRUSA-N 1 2 482.403 6.515 50 0 JKAALO CCc1cc([C@@H](Nc2cccc[nH+]2)c2cccc(Br)c2)c(NC(=O)c2ccco2)s1 ZINC000038547901 569804555 /nfs/dbraw/zinc/80/45/55/569804555.db2.gz VNLQAYWDNLWHTG-NRFANRHFSA-N 1 2 482.403 6.515 50 0 JKAALO CCc1cc([C@@H](Nc2cccc[nH+]2)c2ccc(OC(F)F)cc2)c(NC(=O)c2ccco2)s1 ZINC000038547894 569804616 /nfs/dbraw/zinc/80/46/16/569804616.db2.gz QLKOMSROEXHNOU-NRFANRHFSA-N 1 2 469.513 6.354 50 0 JKAALO COc1ccc2nc(N(CCCn3cc[nH+]c3)C(=O)COc3ccc4ccccc4c3)sc2c1 ZINC000038847817 569808843 /nfs/dbraw/zinc/80/88/43/569808843.db2.gz RLWKMRRWSCVATJ-UHFFFAOYSA-N 1 2 472.570 5.157 50 0 JKAALO Cc1cc2[nH+]c(Cc3ccccc3Cl)n(Cc3ccc(C(=O)NCC(C)C)cc3)c2cc1C ZINC000040387441 569824526 /nfs/dbraw/zinc/82/45/26/569824526.db2.gz KJUMQTBKAAGBNK-UHFFFAOYSA-N 1 2 460.021 6.331 50 0 JKAALO Cc1cccc(-n2cc(-c3ccccc3)c3c2ncnc3NC[C@H](c2cccs2)[NH+]2CCOCC2)c1 ZINC000041098036 569837720 /nfs/dbraw/zinc/83/77/20/569837720.db2.gz YWVUAXVCVMNBFF-RUZDIDTESA-N 1 2 495.652 5.943 50 0 JKAALO Fc1ccc(-c2nn(C[N@@H+](Cc3ccccc3)C[C@H]3CCCO3)c(=S)n2C[C@@H]2CCCO2)cc1 ZINC000048374263 569846081 /nfs/dbraw/zinc/84/60/81/569846081.db2.gz KLTQLKILHXWHTK-RPWUZVMVSA-N 1 2 482.625 5.038 50 0 JKAALO Fc1ccc(-c2nn(C[N@H+](Cc3ccccc3)C[C@H]3CCCO3)c(=S)n2C[C@@H]2CCCO2)cc1 ZINC000048374263 569846082 /nfs/dbraw/zinc/84/60/82/569846082.db2.gz KLTQLKILHXWHTK-RPWUZVMVSA-N 1 2 482.625 5.038 50 0 JKAALO CC[C@H](C)NC(=O)c1coc(C[N@H+](Cc2ccc(C(F)(F)F)cc2)[C@H](C)c2ccccc2)n1 ZINC000104963892 569847802 /nfs/dbraw/zinc/84/78/02/569847802.db2.gz UKJABPKAMOKQIB-ZWKOTPCHSA-N 1 2 459.512 5.985 50 0 JKAALO CC[C@H](C)NC(=O)c1coc(C[N@@H+](Cc2ccc(C(F)(F)F)cc2)[C@H](C)c2ccccc2)n1 ZINC000104963892 569847803 /nfs/dbraw/zinc/84/78/03/569847803.db2.gz UKJABPKAMOKQIB-ZWKOTPCHSA-N 1 2 459.512 5.985 50 0 JKAALO O=S1(=O)c2ccccc2-c2cc(-c3[nH]c(C4=C[NH2+][C@@H]5C=CC=C[C@H]45)nc3-c3ccccc3)ccc21 ZINC000109965942 569860640 /nfs/dbraw/zinc/86/06/40/569860640.db2.gz CTJPYZIQUGFRFM-HYBUGGRVSA-N 1 2 475.573 5.612 50 0 JKAALO O=S1(=O)c2ccccc2-c2cc(-c3nc(C4=C[NH2+][C@@H]5C=CC=C[C@H]45)[nH]c3-c3ccccc3)ccc21 ZINC000109965942 569860641 /nfs/dbraw/zinc/86/06/41/569860641.db2.gz CTJPYZIQUGFRFM-HYBUGGRVSA-N 1 2 475.573 5.612 50 0 JKAALO O=C(Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2)c1n[nH]c(-c2ccccc2)c1Br ZINC000195693696 569873640 /nfs/dbraw/zinc/87/36/40/569873640.db2.gz OFPIGXVAKKSISE-UHFFFAOYSA-N 1 2 494.418 5.106 50 0 JKAALO COc1cc2[nH+]c(C3CCCCC3)nc(N3CCN(C(=O)/C=C\c4ccccc4)CC3)c2cc1OC ZINC000211083271 569876158 /nfs/dbraw/zinc/87/61/58/569876158.db2.gz NKVALUSETDGFLJ-YPKPFQOOSA-N 1 2 486.616 5.057 50 0 JKAALO COc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(=O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000226075086 570036047 /nfs/dbraw/zinc/03/60/47/570036047.db2.gz XZFCCYUBVDNNQY-GOSISDBHSA-N 1 2 475.555 5.155 50 0 JKAALO O=C(NCCc1ccccc1)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@H](C(=O)c2ccccc2)[C@@H]2C=CC=C[N@H+]12 ZINC000226872348 570039113 /nfs/dbraw/zinc/03/91/13/570039113.db2.gz UXDMYZYPIWJCGG-LAJGZZDBSA-N 1 2 483.011 5.418 50 0 JKAALO O=C(NCCc1ccccc1)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@H](C(=O)c2ccccc2)[C@@H]2C=CC=C[N@@H+]12 ZINC000226872348 570039114 /nfs/dbraw/zinc/03/91/14/570039114.db2.gz UXDMYZYPIWJCGG-LAJGZZDBSA-N 1 2 483.011 5.418 50 0 JKAALO CC[C@@]1(c2cccc(Cl)c2)NC(=O)N(C[N@@H+]2CCc3sccc3[C@H]2c2ccccc2)C1=O ZINC000252444221 570080813 /nfs/dbraw/zinc/08/08/13/570080813.db2.gz VAAPGGDHJRGIFX-RDGATRHJSA-N 1 2 466.006 5.164 50 0 JKAALO CC[C@@]1(c2cccc(Cl)c2)NC(=O)N(C[N@H+]2CCc3sccc3[C@H]2c2ccccc2)C1=O ZINC000252444221 570080815 /nfs/dbraw/zinc/08/08/15/570080815.db2.gz VAAPGGDHJRGIFX-RDGATRHJSA-N 1 2 466.006 5.164 50 0 JKAALO Cc1c(OCC(F)(F)F)cc[nH+]c1CSc1nc2cc(OC(=O)c3ccccc3)ccc2[nH]1 ZINC000252492460 570081984 /nfs/dbraw/zinc/08/19/84/570081984.db2.gz MMYQDKGLJBZSTD-UHFFFAOYSA-N 1 2 473.476 5.719 50 0 JKAALO Cn1c2ccccc2[nH+]c1CCN1CC(=O)C(c2nc(-c3ccc(Br)cc3)cs2)=C1N ZINC000252527471 570083146 /nfs/dbraw/zinc/08/31/46/570083146.db2.gz CPWGCWVDMLOSLH-UHFFFAOYSA-N 1 2 494.418 5.264 50 0 JKAALO Cn1cc[nH+]c1[C@@H](c1ccccc1)N1CC(=O)C(c2nc(-c3ccc(Cl)cc3)cs2)=C1N ZINC000252549425 570083342 /nfs/dbraw/zinc/08/33/42/570083342.db2.gz REJQXDVTDCYJNI-OAQYLSRUSA-N 1 2 461.978 5.549 50 0 JKAALO NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1CCc1[nH]c2ccccc2[nH+]1 ZINC000252569132 570083491 /nfs/dbraw/zinc/08/34/91/570083491.db2.gz WCCDQVHXQJHAAB-UHFFFAOYSA-N 1 2 480.391 5.254 50 0 JKAALO CC(=O)[C@@H]1[C@H](C)C[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)CC[NH+]5CCOCC5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253503839 570102581 /nfs/dbraw/zinc/10/25/81/570102581.db2.gz AGJMWDANXUULDD-DWAXHGOBSA-N 1 2 471.682 5.035 50 0 biogenic JKAALO Cc1ccc2[nH]c(CC[C@H](C)[C@@H]3CC[C@@H]4[C@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@@H]5CC[C@]43C)[nH+]c2c1 ZINC000253531574 570103090 /nfs/dbraw/zinc/10/30/90/570103090.db2.gz PNDIQIYGAYXTNR-UNWJHWPQSA-N 1 2 462.722 7.460 50 0 JKAALO Cc1ccc2[nH+]c(CC[C@H](C)[C@@H]3CC[C@@H]4[C@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@@H]5CC[C@]43C)[nH]c2c1 ZINC000253531574 570103091 /nfs/dbraw/zinc/10/30/91/570103091.db2.gz PNDIQIYGAYXTNR-UNWJHWPQSA-N 1 2 462.722 7.460 50 0 JKAALO Cc1ccc2[nH]c(CC[C@@H](C)[C@@H]3CC[C@@H]4[C@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@@H]5CC[C@@]43C)[nH+]c2c1 ZINC000253531573 570103102 /nfs/dbraw/zinc/10/31/02/570103102.db2.gz PNDIQIYGAYXTNR-MBUCPGOKSA-N 1 2 462.722 7.460 50 0 JKAALO Cc1ccc2[nH+]c(CC[C@@H](C)[C@@H]3CC[C@@H]4[C@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@@H]5CC[C@@]43C)[nH]c2c1 ZINC000253531573 570103103 /nfs/dbraw/zinc/10/31/03/570103103.db2.gz PNDIQIYGAYXTNR-MBUCPGOKSA-N 1 2 462.722 7.460 50 0 JKAALO CC(C)Cc1[nH]c2ccc(NC(=O)[C@H](Cc3cn(C)c4ccccc34)NC(=O)OC(C)(C)C)cc2[nH+]1 ZINC000263588146 570172371 /nfs/dbraw/zinc/17/23/71/570172371.db2.gz PRBBQMADSYNYBO-QHCPKHFHSA-N 1 2 489.620 5.328 50 0 JKAALO CSCC[C@H](C(=O)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1)n1cccc1 ZINC000263588590 570172500 /nfs/dbraw/zinc/17/25/00/570172500.db2.gz WARHOGHBFRQFLX-RPBOFIJWSA-N 1 2 468.066 5.370 50 0 JKAALO COc1ccc(-c2nnc(Nc3ccc4c(c3)[nH+]cn4-c3ccc(OC)cc3)c3ccccc32)cc1 ZINC000001026845 194005169 /nfs/dbraw/zinc/00/51/69/194005169.db2.gz XCBFYTJVRKIYSG-UHFFFAOYSA-N 1 2 473.536 6.397 50 0 JKAALO CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OC[C@H](O)Cn3c(C)[nH+]c4ccccc43)cc21 ZINC000001156649 194052925 /nfs/dbraw/zinc/05/29/25/194052925.db2.gz PKCMWMWYYBOANC-HSZRJFAPSA-N 1 2 497.595 5.273 50 0 JKAALO COc1ccc(C(=O)Nc2sc(C)c(C)c2[C@H](c2cccc(OC)c2)[NH+]2CCOCC2)cc1 ZINC000001236168 194077800 /nfs/dbraw/zinc/07/78/00/194077800.db2.gz FTDARUOVJPQIQX-DEOSSOPVSA-N 1 2 466.603 5.056 50 0 JKAALO COc1cc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2cccc(C)c2)c(OC)cc1Cl ZINC000001431582 194119763 /nfs/dbraw/zinc/11/97/63/194119763.db2.gz UOBMKISLHRITRI-VWLOTQADSA-N 1 2 488.975 5.943 50 0 JKAALO Cc1ccc(C)c(-c2nc3ccccc3c(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c2C)c1 ZINC000001460273 194124419 /nfs/dbraw/zinc/12/44/19/194124419.db2.gz LPVOGAGYBZWJJF-UHFFFAOYSA-N 1 2 493.607 5.514 50 0 JKAALO COc1cc2[nH+]ccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC ZINC000001489430 194126067 /nfs/dbraw/zinc/12/60/67/194126067.db2.gz SPMVMDHWKHCIDT-UHFFFAOYSA-N 1 2 454.870 5.638 50 0 investigational JKAALO CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@@H](c2cccs2)N1c1ccc([NH+](CC)CC)cc1 ZINC000001901533 194153939 /nfs/dbraw/zinc/15/39/39/194153939.db2.gz NIDSJGVWQZMTCD-DEOSSOPVSA-N 1 2 483.037 6.150 50 0 JKAALO Cc1[nH+]c2ccccc2n1CCc1nc2c3ccccc3nc(SCc3ccc(C)cc3)n2n1 ZINC000002969305 194187131 /nfs/dbraw/zinc/18/71/31/194187131.db2.gz AGUGWSNANMMUND-UHFFFAOYSA-N 1 2 464.598 5.779 50 0 JKAALO Cc1[nH+]c2ccccc2n1CCc1nc2c3ccccc3nc(SCc3ccc(C)cc3C)n2n1 ZINC000002969283 194187263 /nfs/dbraw/zinc/18/72/63/194187263.db2.gz DBXQXVOGGVPUFU-UHFFFAOYSA-N 1 2 478.625 6.087 50 0 JKAALO CC[N@H+](CCCn1c(=O)c2ccccc2nc1SCc1c(F)cccc1Cl)c1ccccc1 ZINC000002971468 194188883 /nfs/dbraw/zinc/18/88/83/194188883.db2.gz SCARLSFYCKOAMC-UHFFFAOYSA-N 1 2 482.024 6.398 50 0 JKAALO CC[N@@H+](CCCn1c(=O)c2ccccc2nc1SCc1c(F)cccc1Cl)c1ccccc1 ZINC000002971468 194188887 /nfs/dbraw/zinc/18/88/87/194188887.db2.gz SCARLSFYCKOAMC-UHFFFAOYSA-N 1 2 482.024 6.398 50 0 JKAALO CC(=O)Nc1ccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(C)c(Cl)c2)cc1 ZINC000002974745 194190444 /nfs/dbraw/zinc/19/04/44/194190444.db2.gz JIALHOHWBBQUAY-UHFFFAOYSA-N 1 2 467.960 6.751 50 0 JKAALO CCS(=O)(=O)c1ccc2oc(=S)n(C[N@H+](CCc3ccccc3)Cc3ccccc3)c2c1 ZINC000003279428 194261464 /nfs/dbraw/zinc/26/14/64/194261464.db2.gz XRSVCQMJXMNURZ-UHFFFAOYSA-N 1 2 466.628 5.460 50 0 JKAALO CCS(=O)(=O)c1ccc2oc(=S)n(C[N@@H+](CCc3ccccc3)Cc3ccccc3)c2c1 ZINC000003279428 194261466 /nfs/dbraw/zinc/26/14/66/194261466.db2.gz XRSVCQMJXMNURZ-UHFFFAOYSA-N 1 2 466.628 5.460 50 0 JKAALO COc1cccc([C@@H]2c3c(C)nn(-c4ccccc4)c3[NH+]=C3N(Cc4ccccc4)c4ccccc4N32)c1 ZINC000003289823 194266384 /nfs/dbraw/zinc/26/63/84/194266384.db2.gz UDGIIVRZEGDMFV-SSEXGKCCSA-N 1 2 497.602 6.807 50 0 JKAALO Clc1ccccc1-c1nnc(SCc2cn3cc(Br)ccc3[nH+]2)n1C1CCCC1 ZINC000003307160 194275103 /nfs/dbraw/zinc/27/51/03/194275103.db2.gz JTCXITSAVMXBLJ-UHFFFAOYSA-N 1 2 488.842 6.416 50 0 JKAALO CCOc1ccc(-n2c(=S)n(C[N@H+](C)CCc3ccccn3)nc2-c2ccccc2Cl)cc1 ZINC000003293508 194268621 /nfs/dbraw/zinc/26/86/21/194268621.db2.gz SQDRLAYMALQKKU-UHFFFAOYSA-N 1 2 480.037 5.649 50 0 JKAALO CCOc1ccc(-n2c(=S)n(C[N@@H+](C)CCc3ccccn3)nc2-c2ccccc2Cl)cc1 ZINC000003293508 194268623 /nfs/dbraw/zinc/26/86/23/194268623.db2.gz SQDRLAYMALQKKU-UHFFFAOYSA-N 1 2 480.037 5.649 50 0 JKAALO C[C@@H](Sc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1)C(=O)Nc1cccc(Cl)c1 ZINC000003375972 194307533 /nfs/dbraw/zinc/30/75/33/194307533.db2.gz XJYCORNHNNFWBB-ZIAGYGMSSA-N 1 2 464.422 5.316 50 0 JKAALO O=C(CCCSc1[nH+]cnc2c1cnn2-c1ccccc1)c1ccc(Br)cc1 ZINC000003378039 194308605 /nfs/dbraw/zinc/30/86/05/194308605.db2.gz PQLDXYOJMAJFSJ-UHFFFAOYSA-N 1 2 453.365 5.333 50 0 JKAALO CSc1ccc(C[N@H+](C)[C@@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)cc1 ZINC000003398128 194312079 /nfs/dbraw/zinc/31/20/79/194312079.db2.gz SNKHTYAMIWHXNV-JOCHJYFZSA-N 1 2 478.967 6.893 50 0 JKAALO CSc1ccc(C[N@@H+](C)[C@@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)cc1 ZINC000003398128 194312081 /nfs/dbraw/zinc/31/20/81/194312081.db2.gz SNKHTYAMIWHXNV-JOCHJYFZSA-N 1 2 478.967 6.893 50 0 JKAALO CC[C@@H](c1nnc(SCC(=O)Nc2c(Cl)ccc(C)c2Cl)n1Cc1ccccc1)[NH+](C)C ZINC000003551360 194336909 /nfs/dbraw/zinc/33/69/09/194336909.db2.gz BPVSWHMDMSRQAQ-SFHVURJKSA-N 1 2 492.476 5.685 50 0 JKAALO CC[C@@H](c1nnc(SCC(=O)c2ccc(Br)s2)n1Cc1ccccc1)[NH+](C)C ZINC000003548021 194336956 /nfs/dbraw/zinc/33/69/56/194336956.db2.gz BMUHKWOBNYLHRZ-HNNXBMFYSA-N 1 2 479.469 5.138 50 0 JKAALO CC[C@H](c1nnc(SCC(=O)N(CC)c2cccc3ccccc32)n1Cc1ccccc1)[NH+](C)C ZINC000003553116 194337241 /nfs/dbraw/zinc/33/72/41/194337241.db2.gz VLPJDFGNHUPDCS-XMMPIXPASA-N 1 2 487.673 5.638 50 0 JKAALO Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)cc12 ZINC000003649593 194349625 /nfs/dbraw/zinc/34/96/25/194349625.db2.gz YEONKBUIJSHRRK-MRXNPFEDSA-N 1 2 458.389 6.246 50 0 JKAALO S=c1n(C[NH+]2CCC(c3ccccc3)CC2)nc(-c2ccc(Cl)cc2)n1Cc1ccccc1 ZINC000003670606 194358572 /nfs/dbraw/zinc/35/85/72/194358572.db2.gz UHHYLEFLOJIYMW-UHFFFAOYSA-N 1 2 475.061 6.620 50 0 JKAALO COc1cc(Oc2cc[nH+]c3cc(OC)c(OC)cc32)ccc1NC(=O)N[C@H](C)c1nccs1 ZINC000003819294 194361998 /nfs/dbraw/zinc/36/19/98/194361998.db2.gz SHPFDGWALWEPGS-CQSZACIVSA-N 1 2 480.546 5.392 50 0 in-vitro JKAALO CCN(CC)c1cc(C)c2cc(NC(=O)Cn3nc(C(F)(F)F)c(Br)c3C)ccc2[nH+]1 ZINC000004757351 194394737 /nfs/dbraw/zinc/39/47/37/194394737.db2.gz OJRMSHNPSNUYRH-UHFFFAOYSA-N 1 2 498.347 5.314 50 0 JKAALO CCOc1ccccc1[C@@H]1C(C(=O)Nc2ccc(Cl)cc2)=C(C)Nc2[nH+]c3ccccc3n21 ZINC000004786502 194398474 /nfs/dbraw/zinc/39/84/74/194398474.db2.gz YRWWDCPDEPIKIB-XMMPIXPASA-N 1 2 458.949 6.016 50 0 JKAALO CCOc1ccccc1[C@H]1C(C(=O)Nc2ccc(Cl)cc2)=C(C)Nc2[nH+]c3ccccc3n21 ZINC000004786506 194398507 /nfs/dbraw/zinc/39/85/07/194398507.db2.gz 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C[C@@H](CCc1ccccc1)NC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2F)CC1 ZINC000021162601 195288174 /nfs/dbraw/zinc/28/81/74/195288174.db2.gz UPLDAEHMPMSGKI-QFIPXVFZSA-N 1 2 484.619 5.578 50 0 JKAALO Cc1cc(Cl)ccc1NC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021162894 195288204 /nfs/dbraw/zinc/28/82/04/195288204.db2.gz ZLGAVVBRNIJELJ-UHFFFAOYSA-N 1 2 476.983 6.041 50 0 JKAALO CCc1ccc(NC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3cccc(F)c3)CC2)cc1 ZINC000021162913 195288310 /nfs/dbraw/zinc/28/83/10/195288310.db2.gz CJCJHTZLVPRNKU-UHFFFAOYSA-N 1 2 456.565 5.641 50 0 JKAALO Cc1cccc(C)c1NC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2cccc(F)c2)CC1 ZINC000021162802 195288327 /nfs/dbraw/zinc/28/83/27/195288327.db2.gz XDSGJEDYQLNGFA-UHFFFAOYSA-N 1 2 456.565 5.696 50 0 JKAALO Cc1cccc(NC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3cccc(F)c3)CC2)c1C ZINC000021162748 195288383 /nfs/dbraw/zinc/28/83/83/195288383.db2.gz XPGUGZAHKUAKAJ-UHFFFAOYSA-N 1 2 456.565 5.696 50 0 JKAALO CCCSCCCNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2C)CC1 ZINC000021162980 195288427 /nfs/dbraw/zinc/28/84/27/195288427.db2.gz GOOXEZSWSMCOQF-UHFFFAOYSA-N 1 2 464.679 5.259 50 0 JKAALO Cc1ccc(NC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3ccccc3C)CC2)cc1F ZINC000021163035 195288564 /nfs/dbraw/zinc/28/85/64/195288564.db2.gz HRBCZMJXMUQZMK-UHFFFAOYSA-N 1 2 456.565 5.696 50 0 JKAALO CCOc1ccc(C(=O)[C@H](C)Sc2nnc([C@@H](CC)[NH+](C)C)n2Cc2ccccc2)cc1 ZINC000021328228 195294454 /nfs/dbraw/zinc/29/44/54/195294454.db2.gz AYGVOJQSBBPHSX-PGRDOPGGSA-N 1 2 452.624 5.101 50 0 JKAALO CCOc1ccc(C(=O)[C@@H](C)Sc2nnc([C@@H](CC)[NH+](C)C)n2Cc2ccccc2)cc1 ZINC000021328223 195294608 /nfs/dbraw/zinc/29/46/08/195294608.db2.gz AYGVOJQSBBPHSX-XMSQKQJNSA-N 1 2 452.624 5.101 50 0 JKAALO CCOc1ccc(NC(=O)Nc2ccc(Nc3cc(Nc4ccc(C)cc4)[nH+]c(C)n3)cc2)cc1 ZINC000021795674 195322676 /nfs/dbraw/zinc/32/26/76/195322676.db2.gz QXDYDCTXZJONHD-UHFFFAOYSA-N 1 2 468.561 6.623 50 0 JKAALO CCOc1ccc(NC(=O)Nc2ccc(Nc3cc(Nc4ccc(C)cc4)nc(C)[nH+]3)cc2)cc1 ZINC000021795674 195322678 /nfs/dbraw/zinc/32/26/78/195322678.db2.gz QXDYDCTXZJONHD-UHFFFAOYSA-N 1 2 468.561 6.623 50 0 JKAALO Cc1[nH]c2ccc(NC(=O)c3ccc(Cl)cc3)cc2c1[C@H](c1ccccn1)[NH+]1CCOCC1 ZINC000021805944 195323647 /nfs/dbraw/zinc/32/36/47/195323647.db2.gz DAMQZPVGROFRBS-VWLOTQADSA-N 1 2 460.965 5.199 50 0 JKAALO Cc1ccc(Cl)cc1N1CC[NH+](Cc2nc(-c3ccc(OCc4ccccc4)cc3)no2)CC1 ZINC000057427840 195341523 /nfs/dbraw/zinc/34/15/23/195341523.db2.gz NSINVTMQTOVVKT-UHFFFAOYSA-N 1 2 474.992 5.600 50 0 JKAALO CCCC[N@H+](CC(=O)C(C)(C)C)[C@H](CNS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 ZINC000058085888 195364543 /nfs/dbraw/zinc/36/45/43/195364543.db2.gz SVJNIPZEFPILSH-JOCHJYFZSA-N 1 2 465.059 5.077 50 0 JKAALO CCCC[N@@H+](CC(=O)C(C)(C)C)[C@H](CNS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 ZINC000058085888 195364546 /nfs/dbraw/zinc/36/45/46/195364546.db2.gz SVJNIPZEFPILSH-JOCHJYFZSA-N 1 2 465.059 5.077 50 0 JKAALO O=C(Nc1ccc2[nH]c(C3CCC3)[nH+]c2c1)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 ZINC000058163401 195369738 /nfs/dbraw/zinc/36/97/38/195369738.db2.gz FRXKDBZYQLQAGX-UHFFFAOYSA-N 1 2 464.522 5.023 50 0 JKAALO Cc1c(-c2ccccc2)sc2ncnc(N3CC[NH+](CC(=O)Nc4c(C)cccc4C)CC3)c12 ZINC000058171216 195370912 /nfs/dbraw/zinc/37/09/12/195370912.db2.gz OKVMXBKDBDIQGH-UHFFFAOYSA-N 1 2 471.630 5.044 50 0 JKAALO COc1cccc(CNc2nc(C[NH2+]Cc3cccc(OC)c3)nc3sc4c(c32)CCCC4)c1 ZINC000058450305 195380056 /nfs/dbraw/zinc/38/00/56/195380056.db2.gz CSRBIVPUGCMVFU-UHFFFAOYSA-N 1 2 474.630 5.489 50 0 JKAALO O=C(C[C@@H](c1c[nH]c2ccc(Cl)cc21)c1ccc(Cl)c(Cl)c1)NCC[NH+]1CCOCC1 ZINC000096276315 130013634 /nfs/dbraw/zinc/01/36/34/130013634.db2.gz JQFPRPDBFFWRIE-QGZVFWFLSA-N 1 2 480.823 5.099 50 0 JKAALO Cc1ccc(Oc2nc(N3CCC(C)CC3)nc3c2C[N@H+](Cc2ccc(C(C)C)cc2)CC3)cc1 ZINC000096281849 130028738 /nfs/dbraw/zinc/02/87/38/130028738.db2.gz FKHIROKDAXIKOE-UHFFFAOYSA-N 1 2 470.661 6.495 50 0 JKAALO Cc1ccc(Oc2nc(N3CCC(C)CC3)nc3c2C[N@@H+](Cc2ccc(C(C)C)cc2)CC3)cc1 ZINC000096281849 130028742 /nfs/dbraw/zinc/02/87/42/130028742.db2.gz FKHIROKDAXIKOE-UHFFFAOYSA-N 1 2 470.661 6.495 50 0 JKAALO Cc1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)c(C[NH+]4CCN(C(=O)C(C)C)CC4)n3c2)c1 ZINC000096288505 130032702 /nfs/dbraw/zinc/03/27/02/130032702.db2.gz SEPXNHTXZISXRH-UHFFFAOYSA-N 1 2 487.047 5.930 50 0 JKAALO Cc1cccc(-c2ccc3nc(-c4ccc(F)cc4)c(C[NH+]4CCN(C(=O)C5CCCC5)CC4)n3c2)c1 ZINC000096289765 130037473 /nfs/dbraw/zinc/03/74/73/130037473.db2.gz SNYVDUYQPKAPLU-UHFFFAOYSA-N 1 2 496.630 5.950 50 0 JKAALO Cc1ccc(C)c(-c2ccc3nc(-c4ccccc4)c(C[NH+]4CCN(C(=O)c5ccco5)CC4)n3c2)c1 ZINC000096290083 130038730 /nfs/dbraw/zinc/03/87/30/130038730.db2.gz CIAKJUUWBHMEIG-UHFFFAOYSA-N 1 2 490.607 5.836 50 0 JKAALO Cc1ccc(-c2nc3ccc(-c4cccc(C)c4)cn3c2C[NH+]2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000096293683 130047436 /nfs/dbraw/zinc/04/74/36/130047436.db2.gz KVHKRVBOBSBSIG-UHFFFAOYSA-N 1 2 490.607 5.836 50 0 JKAALO CCc1[nH+]c(C(C)C)nc(N2CCN(C(=O)NC(C)(C)C)CC2)c1Cc1cccc(C(F)(F)F)c1 ZINC000096316998 130059863 /nfs/dbraw/zinc/05/98/63/130059863.db2.gz WMUFAPKEPGCMCK-UHFFFAOYSA-N 1 2 491.602 5.402 50 0 JKAALO CCc1[nH+]c(C(C)C)nc(N2CCN(C(=O)CC(C)C)CC2)c1Cc1cccc(C(F)(F)F)c1 ZINC000096317037 130060029 /nfs/dbraw/zinc/06/00/29/130060029.db2.gz AYJGWFLYVGIPAV-UHFFFAOYSA-N 1 2 476.587 5.467 50 0 JKAALO CC[C@@H](C)c1nc(N2CCN(C(=O)c3cccs3)CC2)c(Cc2ccccc2F)c(C)[nH+]1 ZINC000096317066 130060057 /nfs/dbraw/zinc/06/00/57/130060057.db2.gz DRJOKSALJYXOIL-QGZVFWFLSA-N 1 2 452.599 5.052 50 0 JKAALO Cc1ccc(Cc2c(C)[nH+]c(CC(C)C)nc2N2CCN(C(=O)c3ccccc3Cl)CC2)cc1 ZINC000096317314 130060788 /nfs/dbraw/zinc/06/07/88/130060788.db2.gz SVHXVUJNXXVWKE-UHFFFAOYSA-N 1 2 477.052 5.499 50 0 JKAALO CC[C@@H](C)c1nc(N2CCN(C(=O)c3ccco3)CC2)c(Cc2c(F)cccc2Cl)c(C)[nH+]1 ZINC000096317374 130060797 /nfs/dbraw/zinc/06/07/97/130060797.db2.gz LDJDFINBHKFZOG-MRXNPFEDSA-N 1 2 470.976 5.237 50 0 JKAALO CC[C@@H](C)c1nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c(Cc2ccc(C)cc2)c(C)[nH+]1 ZINC000096317288 130060831 /nfs/dbraw/zinc/06/08/31/130060831.db2.gz XQDYUMWTBSVFNM-HXUWFJFHSA-N 1 2 477.052 5.814 50 0 JKAALO Cc1[nH+]c(C(C)C)nc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1Cc1c(F)cccc1Cl ZINC000096317356 130060871 /nfs/dbraw/zinc/06/08/71/130060871.db2.gz SBHHTSYMJSQXLP-UHFFFAOYSA-N 1 2 484.978 5.393 50 0 JKAALO CC[C@H](C)c1nc(N2CCN(C(=O)CC(C)C)CC2)c(Cc2c(F)cccc2Cl)c(C)[nH+]1 ZINC000096317379 130060885 /nfs/dbraw/zinc/06/08/85/130060885.db2.gz ZYDARNJUNGFQDM-KRWDZBQOSA-N 1 2 461.025 5.377 50 0 JKAALO Cc1[nH+]c(C2CC2)nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c1Cc1c(F)cccc1Cl ZINC000096317345 130060897 /nfs/dbraw/zinc/06/08/97/130060897.db2.gz KXXYRLKWRQIMQO-UHFFFAOYSA-N 1 2 499.417 5.662 50 0 JKAALO CCc1[nH+]c(C(C)C)nc(N2CCN(C(=O)CC(C)C)CC2)c1Cc1c(F)cccc1Cl ZINC000096317540 130061318 /nfs/dbraw/zinc/06/13/18/130061318.db2.gz HAIOXNMVQAXQNB-UHFFFAOYSA-N 1 2 461.025 5.240 50 0 JKAALO CCc1[nH+]c(C(C)C)nc(N2CCN(C(=O)NC(C)(C)C)CC2)c1Cc1c(F)cccc1Cl ZINC000096317533 130061332 /nfs/dbraw/zinc/06/13/32/130061332.db2.gz IGHWTVLZWLDRGA-UHFFFAOYSA-N 1 2 476.040 5.176 50 0 JKAALO CCc1[nH+]c(CC(C)C)nc(N2CCN(C(=O)c3cccs3)CC2)c1Cc1ccc(C)cc1 ZINC000096317610 130061717 /nfs/dbraw/zinc/06/17/17/130061717.db2.gz KZOBLYSIYCVFCT-UHFFFAOYSA-N 1 2 462.663 5.161 50 0 JKAALO Cc1[nH+]c(C(C)C)nc(N2CCN(C(=O)CC(C)C)CC2)c1Cc1ccc(Cl)cc1Cl ZINC000096317769 130062027 /nfs/dbraw/zinc/06/20/27/130062027.db2.gz WLSHGXIUXSQHLA-UHFFFAOYSA-N 1 2 463.453 5.501 50 0 JKAALO Cc1[nH+]c(CC(C)C)nc(N2CCN(C(=O)C3CCC3)CC2)c1Cc1ccc(Cl)cc1Cl ZINC000096317778 130062416 /nfs/dbraw/zinc/06/24/16/130062416.db2.gz HSSRCIGBCDWSET-UHFFFAOYSA-N 1 2 475.464 5.330 50 0 JKAALO Brc1ccc(-c2cn3c(-c4ccccc4)c(-c4ccccc4)[nH+]c3n2C2CCCCC2)cc1 ZINC000012523700 518207653 /nfs/dbraw/zinc/20/76/53/518207653.db2.gz SWMCAWOOQYYELS-UHFFFAOYSA-N 1 2 496.452 8.405 50 0 JKAALO Brc1ccc([C@H]([NH2+]Cc2ccc3c(c2)OCO3)c2nnc(-c3ccccc3)o2)cc1 ZINC000021777229 518215939 /nfs/dbraw/zinc/21/59/39/518215939.db2.gz ZCWZRRSYQPBTEZ-NRFANRHFSA-N 1 2 464.319 5.107 50 0 JKAALO CC(C)(C)c1ccc(-c2nnc(SCc3cn4ccccc4[nH+]3)n2Cc2ccccc2)cc1 ZINC000015911879 519011068 /nfs/dbraw/zinc/01/10/68/519011068.db2.gz QNNQEWSGAZJOLB-UHFFFAOYSA-N 1 2 453.615 6.231 50 0 JKAALO CC(C)CC(=O)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000022661091 519579551 /nfs/dbraw/zinc/57/95/51/519579551.db2.gz YWQWBTGQDZHLSA-HSZRJFAPSA-N 1 2 482.974 5.807 50 0 JKAALO CC(C)CCC(=O)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000022653280 519633524 /nfs/dbraw/zinc/63/35/24/519633524.db2.gz KZKYWACGNUAYPI-XMMPIXPASA-N 1 2 464.984 5.457 50 0 JKAALO CC(=O)Nc1ccc(C[N@@H+]2CCOc3ccc([C@@H](O)C(c4ccccc4)c4ccccc4)cc3C2)s1 ZINC000014997579 519716386 /nfs/dbraw/zinc/71/63/86/519716386.db2.gz MUGMEGUPIMKZCT-SSEXGKCCSA-N 1 2 498.648 5.967 50 0 JKAALO CC(=O)Nc1ccc(C[N@H+]2CCOc3ccc([C@@H](O)C(c4ccccc4)c4ccccc4)cc3C2)s1 ZINC000014997579 519716390 /nfs/dbraw/zinc/71/63/90/519716390.db2.gz MUGMEGUPIMKZCT-SSEXGKCCSA-N 1 2 498.648 5.967 50 0 JKAALO CC(C)c1cc(N(C)Cc2ccccc2)nc(SCc2ccc(C(=O)N3CCOCC3)cc2)[nH+]1 ZINC000036049784 519833060 /nfs/dbraw/zinc/83/30/60/519833060.db2.gz WAPOTYJPQTXOHA-UHFFFAOYSA-N 1 2 476.646 5.001 50 0 JKAALO CCCCCc1ccc(C(=O)N2CCN(c3nc(C)[nH+]c(CC)c3Cc3ccccc3)CC2)cc1 ZINC000033713992 520323601 /nfs/dbraw/zinc/32/36/01/520323601.db2.gz KMZBYRZZNUDBPO-UHFFFAOYSA-N 1 2 470.661 5.633 50 0 JKAALO CCC[C@@H](C(=O)NCCc1ccccn1)n1c2cc(C)c(C)cc2[nH+]c1Cc1ccc(F)cc1 ZINC000037396965 520590772 /nfs/dbraw/zinc/59/07/72/520590772.db2.gz UYHQYOZVSKNHQC-VWLOTQADSA-N 1 2 458.581 5.478 50 0 JKAALO CC1=C(C(=O)N2CCCCC2)[C@@H](c2ccc(Br)cc2)n2c3ccccc3[nH+]c2N1 ZINC000004786864 520792292 /nfs/dbraw/zinc/79/22/92/520792292.db2.gz JRXOXSKPQNIXAI-OAQYLSRUSA-N 1 2 451.368 5.100 50 0 JKAALO CCC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F ZINC000036304067 520797049 /nfs/dbraw/zinc/79/70/49/520797049.db2.gz CTENEFHSRIQFQG-JOCHJYFZSA-N 1 2 481.543 6.007 50 0 JKAALO CCC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F ZINC000036304067 520797053 /nfs/dbraw/zinc/79/70/53/520797053.db2.gz CTENEFHSRIQFQG-JOCHJYFZSA-N 1 2 481.543 6.007 50 0 JKAALO CCN(CC)c1cc(Nc2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)nc(C)[nH+]1 ZINC000033324507 520878769 /nfs/dbraw/zinc/87/87/69/520878769.db2.gz BZIAHEPOHTZADH-UHFFFAOYSA-N 1 2 480.421 5.482 50 0 JKAALO CC[NH+](CC)c1ccc(N2C(C(C)=O)=NN(c3ccc(Cl)cc3)[C@H]2c2c[nH]c3ccccc32)cc1 ZINC000008442914 520913698 /nfs/dbraw/zinc/91/36/98/520913698.db2.gz JOFWANIXBKWXLC-NDEPHWFRSA-N 1 2 486.019 6.595 50 0 JKAALO CCOc1ccc(CC(=O)Nc2ccc3[nH+]c(N4CCC(C)CC4)cc(C)c3c2)cc1OCC ZINC000033084733 520938044 /nfs/dbraw/zinc/93/80/44/520938044.db2.gz BRMIADRRNZYUAR-UHFFFAOYSA-N 1 2 461.606 5.758 50 0 JKAALO CC[N@H+](CCCNC(=O)c1cn(CC(C)C)c(=O)c2c1c1ccccc1n2C)c1cccc(C)c1 ZINC000004788454 521023164 /nfs/dbraw/zinc/02/31/64/521023164.db2.gz VQBMNOOHTPJDQR-UHFFFAOYSA-N 1 2 472.633 5.104 50 0 JKAALO CC[N@@H+](CCCNC(=O)c1cn(CC(C)C)c(=O)c2c1c1ccccc1n2C)c1cccc(C)c1 ZINC000004788454 521023171 /nfs/dbraw/zinc/02/31/71/521023171.db2.gz VQBMNOOHTPJDQR-UHFFFAOYSA-N 1 2 472.633 5.104 50 0 JKAALO CCOc1ccc(NC(=O)N2CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000020442753 521087266 /nfs/dbraw/zinc/08/72/66/521087266.db2.gz OTVVLVYSWQRNKI-UHFFFAOYSA-N 1 2 451.517 5.303 50 0 JKAALO CCCCc1ccc(C(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3ccc(C)cc3)CC2)cc1 ZINC000033594275 521270384 /nfs/dbraw/zinc/27/03/84/521270384.db2.gz YYIVQFMOXVMFOS-UHFFFAOYSA-N 1 2 456.634 5.298 50 0 JKAALO CCOC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000019758828 521412941 /nfs/dbraw/zinc/41/29/41/521412941.db2.gz CZDVBQVUQKOSSJ-UHFFFAOYSA-N 1 2 451.617 5.292 50 0 JKAALO CCOC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000019758828 521412948 /nfs/dbraw/zinc/41/29/48/521412948.db2.gz CZDVBQVUQKOSSJ-UHFFFAOYSA-N 1 2 451.617 5.292 50 0 JKAALO CCOc1ccccc1-c1nc(CSc2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccccc2)CC3)c(C)o1 ZINC000033287188 521439681 /nfs/dbraw/zinc/43/96/81/521439681.db2.gz FUFZIDWNNSSVPV-UHFFFAOYSA-N 1 2 488.613 5.395 50 0 JKAALO CCOc1ccccc1-c1nc(CSc2nc3c(c(=O)[nH]2)C[N@@H+](Cc2ccccc2)CC3)c(C)o1 ZINC000033287188 521439700 /nfs/dbraw/zinc/43/97/00/521439700.db2.gz FUFZIDWNNSSVPV-UHFFFAOYSA-N 1 2 488.613 5.395 50 0 JKAALO CCOc1ccccc1CNC(=O)c1ccc2cc[nH+]c(N3CCN(c4ccccc4F)CC3)c2c1 ZINC000065002410 521500789 /nfs/dbraw/zinc/50/07/89/521500789.db2.gz RASVOTJONSWUIO-UHFFFAOYSA-N 1 2 484.575 5.029 50 0 JKAALO CCCN(C)c1cc(C(C)C)[nH+]c(SCc2ccc(C(=O)NCCc3ccccn3)cc2)n1 ZINC000036049788 521515562 /nfs/dbraw/zinc/51/55/62/521515562.db2.gz IOCOCMKOEHOWBV-UHFFFAOYSA-N 1 2 463.651 5.106 50 0 JKAALO CCOc1ccccc1[C@@H]1C(C(=O)Nc2ccc(C)cc2C)=C(C)Nc2[nH+]c3ccccc3n21 ZINC000004786438 521579859 /nfs/dbraw/zinc/57/98/59/521579859.db2.gz OBGOFMLGEIQJDA-AREMUKBSSA-N 1 2 452.558 5.979 50 0 JKAALO CC[NH+]1CCN(C(=O)c2oc3ccc4c(c3c2C)C(=O)C[C@](C)(c2ccc(Cl)cc2)O4)CC1 ZINC000020417943 521671131 /nfs/dbraw/zinc/67/11/31/521671131.db2.gz FMPPBQROODQGKP-AREMUKBSSA-N 1 2 466.965 5.053 50 0 JKAALO COc1c2c(cc3c1[C@H](CC(=O)c1ccc(-c4cc(Cl)ccc4Cl)o1)[N@H+](C)CC3)OCO2 ZINC000020410828 521890061 /nfs/dbraw/zinc/89/00/61/521890061.db2.gz LZNUOMVEWAHTDR-KRWDZBQOSA-N 1 2 474.340 5.793 50 0 biogenic JKAALO COc1c2c(cc3c1[C@H](CC(=O)c1ccc(-c4cc(Cl)ccc4Cl)o1)[N@@H+](C)CC3)OCO2 ZINC000020410828 521890068 /nfs/dbraw/zinc/89/00/68/521890068.db2.gz LZNUOMVEWAHTDR-KRWDZBQOSA-N 1 2 474.340 5.793 50 0 biogenic JKAALO COC(=O)c1ccc(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2cccc(Cl)c2)cc1 ZINC000016672240 522017507 /nfs/dbraw/zinc/01/75/07/522017507.db2.gz VVGWPNZHXXDXJO-RUZDIDTESA-N 1 2 451.950 5.292 50 0 JKAALO COC(=O)c1ccc(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2cccc(Cl)c2)cc1 ZINC000016672240 522017519 /nfs/dbraw/zinc/01/75/19/522017519.db2.gz VVGWPNZHXXDXJO-RUZDIDTESA-N 1 2 451.950 5.292 50 0 JKAALO COc1cc(C[N@@H+]2CCOc3ccc([C@H](O)c4ccncc4)cc3C2)ccc1OCc1ccccc1 ZINC000014993422 522391345 /nfs/dbraw/zinc/39/13/45/522391345.db2.gz WEUMJDXTLSRJIV-SSEXGKCCSA-N 1 2 482.580 5.146 50 0 JKAALO COc1cc(C[N@H+]2CCOc3ccc([C@H](O)c4ccncc4)cc3C2)ccc1OCc1ccccc1 ZINC000014993422 522391353 /nfs/dbraw/zinc/39/13/53/522391353.db2.gz WEUMJDXTLSRJIV-SSEXGKCCSA-N 1 2 482.580 5.146 50 0 JKAALO COC(=O)c1sc2cc(NC(=S)N3CC[NH+](C/C=C/c4ccccc4)CC3)ccc2c1Cl ZINC000016345470 522432934 /nfs/dbraw/zinc/43/29/34/522432934.db2.gz NWIIFMMXDJZISN-VMPITWQZSA-N 1 2 486.062 5.369 50 0 JKAALO CC[C@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036302502 522806738 /nfs/dbraw/zinc/80/67/38/522806738.db2.gz AUDCQMITCVNZOJ-QFIPXVFZSA-N 1 2 461.562 5.348 50 0 JKAALO CC[C@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1 ZINC000036302502 522806753 /nfs/dbraw/zinc/80/67/53/522806753.db2.gz AUDCQMITCVNZOJ-QFIPXVFZSA-N 1 2 461.562 5.348 50 0 JKAALO COc1cc(OC)c(NC(=O)NCCn2c(CCc3ccccc3)[nH+]c3ccccc32)cc1Cl ZINC000033252145 522807322 /nfs/dbraw/zinc/80/73/22/522807322.db2.gz YPXNCWLUMNLPOL-UHFFFAOYSA-N 1 2 478.980 5.314 50 0 JKAALO COc1cc(OC)cc([C@H](Nc2ncnc3scc(-c4ccc(Cl)cc4)c32)c2[nH+]ccn2C)c1 ZINC000009467090 522883475 /nfs/dbraw/zinc/88/34/75/522883475.db2.gz VHNFQYSRJOZZNC-QFIPXVFZSA-N 1 2 492.004 5.964 50 0 JKAALO COc1cc(OCc2ccccc2)ccc1C[NH+]1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000012340474 522892669 /nfs/dbraw/zinc/89/26/69/522892669.db2.gz XSKIYJGLICXKIS-UHFFFAOYSA-N 1 2 491.941 5.664 50 0 JKAALO COCc1ccc(C[N@@H+]2CCOc3ccc([C@H](O)C(c4ccccc4)c4ccccc4)cc3C2)o1 ZINC000014993571 522975876 /nfs/dbraw/zinc/97/58/76/522975876.db2.gz ZVEIQIWFIVFWHL-PMERELPUSA-N 1 2 469.581 5.686 50 0 JKAALO COCc1ccc(C[N@H+]2CCOc3ccc([C@H](O)C(c4ccccc4)c4ccccc4)cc3C2)o1 ZINC000014993571 522975882 /nfs/dbraw/zinc/97/58/82/522975882.db2.gz ZVEIQIWFIVFWHL-PMERELPUSA-N 1 2 469.581 5.686 50 0 JKAALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3cc(Cl)ccc3Cl)cc1)=[NH+]CC2 ZINC000033748744 523023208 /nfs/dbraw/zinc/02/32/08/523023208.db2.gz CEROFSYQRUNNIF-UHFFFAOYSA-N 1 2 484.383 6.243 50 0 JKAALO COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)[N@H+](C/C(Cl)=C/c1ccccc1)CC2 ZINC000016672146 523051133 /nfs/dbraw/zinc/05/11/33/523051133.db2.gz FFXQRXCUJCICKW-UMMPJKARSA-N 1 2 454.397 6.585 50 0 JKAALO COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)[N@@H+](C/C(Cl)=C/c1ccccc1)CC2 ZINC000016672146 523051141 /nfs/dbraw/zinc/05/11/41/523051141.db2.gz FFXQRXCUJCICKW-UMMPJKARSA-N 1 2 454.397 6.585 50 0 JKAALO COc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(NC(=O)C[N@@H+]3CCc4ccccc4C3)n2)cc1 ZINC000021659414 523083552 /nfs/dbraw/zinc/08/35/52/523083552.db2.gz HBGXUZIVNOSAJD-UHFFFAOYSA-N 1 2 484.987 5.469 50 0 JKAALO COc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(NC(=O)C[N@H+]3CCc4ccccc4C3)n2)cc1 ZINC000021659414 523083561 /nfs/dbraw/zinc/08/35/61/523083561.db2.gz HBGXUZIVNOSAJD-UHFFFAOYSA-N 1 2 484.987 5.469 50 0 JKAALO COc1ccc(-c2cc(C(=O)N[C@H](C)[C@H](c3ccccc3)[NH+]3CCOCC3)c3ccccc3n2)cc1 ZINC000012498017 523100114 /nfs/dbraw/zinc/10/01/14/523100114.db2.gz RCYAFWVMSAOCSP-ONOMSOESSA-N 1 2 481.596 5.102 50 0 JKAALO COc1ccc(-c2cc(C(=O)N[C@H](C)[C@@H](c3ccccc3)[NH+]3CCOCC3)c3ccccc3n2)cc1 ZINC000012498027 523100507 /nfs/dbraw/zinc/10/05/07/523100507.db2.gz RCYAFWVMSAOCSP-PBBNMVCDSA-N 1 2 481.596 5.102 50 0 JKAALO COc1ccc(-c2nn(C[NH+]3CCC(c4ccccc4)CC3)c(=S)n2Cc2ccccc2)cc1 ZINC000008893592 523246370 /nfs/dbraw/zinc/24/63/70/523246370.db2.gz CONZTHYCZLBNRS-UHFFFAOYSA-N 1 2 470.642 5.975 50 0 JKAALO COc1ccc(-n2c(S[C@@H](C)C(=O)c3c[nH]c4ccccc43)nnc2[C@@H](C)[NH+]2CCCCC2)cc1 ZINC000008720415 523323926 /nfs/dbraw/zinc/32/39/26/523323926.db2.gz WLKUTJXIGSRYSL-MOPGFXCFSA-N 1 2 489.645 5.668 50 0 JKAALO CN(Cc1ccco1)C(=O)c1ccc2cc[nH+]c(N3CCN(c4ccc(Cl)cc4)CC3)c2c1 ZINC000065002181 523432563 /nfs/dbraw/zinc/43/25/63/523432563.db2.gz XOSSVJUESYNMKG-UHFFFAOYSA-N 1 2 460.965 5.080 50 0 JKAALO C[N@H+](Cc1ccon1)Cc1ccc(OC[C@@H]2CCCN(C(=O)/C=C/c3ccccc3Cl)C2)cc1 ZINC000014965956 523480802 /nfs/dbraw/zinc/48/08/02/523480802.db2.gz LGSURZLSZFODIJ-KCQSEKJDSA-N 1 2 480.008 5.291 50 0 JKAALO C[N@@H+](Cc1ccon1)Cc1ccc(OC[C@@H]2CCCN(C(=O)/C=C/c3ccccc3Cl)C2)cc1 ZINC000014965956 523480819 /nfs/dbraw/zinc/48/08/19/523480819.db2.gz LGSURZLSZFODIJ-KCQSEKJDSA-N 1 2 480.008 5.291 50 0 JKAALO COc1ccc(Br)cc1[C@@H]1Oc2ccccc2C2=C1[C@@H](c1cccs1)N1NC=NC1=[NH+]2 ZINC000009487927 523509900 /nfs/dbraw/zinc/50/99/00/523509900.db2.gz TXPJAGACERLFHL-YADHBBJMSA-N 1 2 493.386 5.323 50 0 JKAALO CC[C@@H]1Oc2ccc(Cl)cc2N(CC(=O)Nc2ccc3[nH]c(CCc4ccccc4)[nH+]c3c2)C1=O ZINC000021886289 523604039 /nfs/dbraw/zinc/60/40/39/523604039.db2.gz OSOKFJRSIAIFRJ-QHCPKHFHSA-N 1 2 488.975 5.144 50 0 JKAALO COCC[N@H+](Cc1ccc(C(O)(c2cccc(F)c2)c2cccc(F)c2)o1)Cc1ccccc1OC ZINC000036167786 523745886 /nfs/dbraw/zinc/74/58/86/523745886.db2.gz RCJUKABIGBTMBQ-UHFFFAOYSA-N 1 2 493.550 5.499 50 0 JKAALO COCC[N@@H+](Cc1ccc(C(O)(c2cccc(F)c2)c2cccc(F)c2)o1)Cc1ccccc1OC ZINC000036167786 523745891 /nfs/dbraw/zinc/74/58/91/523745891.db2.gz RCJUKABIGBTMBQ-UHFFFAOYSA-N 1 2 493.550 5.499 50 0 JKAALO CCc1cc(N2CCCC[C@H]2C)nc(SCc2cccc(C(=O)N(C)Cc3ccccc3)c2)[nH+]1 ZINC000036038530 523792382 /nfs/dbraw/zinc/79/23/82/523792382.db2.gz JGBHDBPAZFBOGA-OAQYLSRUSA-N 1 2 474.674 5.982 50 0 JKAALO CCc1cc([C@H](Nc2cccc[nH+]2)c2ccc(OC)cc2OC)c(NC(=O)c2ccco2)s1 ZINC000038547912 523843831 /nfs/dbraw/zinc/84/38/31/523843831.db2.gz PXQZIFGVDWVGNL-HSZRJFAPSA-N 1 2 463.559 5.770 50 0 JKAALO CCc1ccc(-c2cc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c3ccccc3n2)s1 ZINC000016392329 523853049 /nfs/dbraw/zinc/85/30/49/523853049.db2.gz DAEKQISUAYXCPA-UHFFFAOYSA-N 1 2 485.609 5.212 50 0 JKAALO CCc1ccc(-c2cn(-c3ccccc3)/c(=N\CC(=O)[C@H](c3ccccc3)[NH+](C)C)s2)cc1 ZINC000004530945 523856739 /nfs/dbraw/zinc/85/67/39/523856739.db2.gz NSPYLPJHAKSARN-PBWKAQAQSA-N 1 2 455.627 5.541 50 0 JKAALO C[N@@H+]1CCc2c(sc3nc(SCc4ccc(Cl)cc4Cl)n(-c4ccccc4)c(=O)c23)C1 ZINC000020358135 523994497 /nfs/dbraw/zinc/99/44/97/523994497.db2.gz UMOLWCIFJGFETB-UHFFFAOYSA-N 1 2 488.465 6.034 50 0 JKAALO C[N@H+]1CCc2c(sc3nc(SCc4ccc(Cl)cc4Cl)n(-c4ccccc4)c(=O)c23)C1 ZINC000020358135 523994500 /nfs/dbraw/zinc/99/45/00/523994500.db2.gz UMOLWCIFJGFETB-UHFFFAOYSA-N 1 2 488.465 6.034 50 0 JKAALO COc1ccc(C[N@H+](C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)c(C)c1C ZINC000012243541 524008578 /nfs/dbraw/zinc/00/85/78/524008578.db2.gz UMEHUKTVZMLZJC-UHFFFAOYSA-N 1 2 494.064 5.865 50 0 JKAALO COc1ccc(C[N@@H+](C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)c(C)c1C ZINC000012243541 524008580 /nfs/dbraw/zinc/00/85/80/524008580.db2.gz UMEHUKTVZMLZJC-UHFFFAOYSA-N 1 2 494.064 5.865 50 0 JKAALO COc1ccc(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2cccc(Cl)c2)c(OC)c1OC ZINC000016672243 524038498 /nfs/dbraw/zinc/03/84/98/524038498.db2.gz DDOMRWXEWYORHL-RUZDIDTESA-N 1 2 483.992 5.531 50 0 JKAALO COc1ccc(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2cccc(Cl)c2)c(OC)c1OC ZINC000016672243 524038502 /nfs/dbraw/zinc/03/85/02/524038502.db2.gz DDOMRWXEWYORHL-RUZDIDTESA-N 1 2 483.992 5.531 50 0 JKAALO COc1ccc(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccc(Cl)c2)c(OC)c1OC ZINC000016672242 524039123 /nfs/dbraw/zinc/03/91/23/524039123.db2.gz DDOMRWXEWYORHL-VWLOTQADSA-N 1 2 483.992 5.531 50 0 JKAALO COc1ccc(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccc(Cl)c2)c(OC)c1OC ZINC000016672242 524039124 /nfs/dbraw/zinc/03/91/24/524039124.db2.gz DDOMRWXEWYORHL-VWLOTQADSA-N 1 2 483.992 5.531 50 0 JKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)CCC(C)C)CC2)OCc2cccc(Cl)c2)c1 ZINC000022647442 524094300 /nfs/dbraw/zinc/09/43/00/524094300.db2.gz PBFQJONOBRNSJG-RUZDIDTESA-N 1 2 459.030 5.187 50 0 JKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)CCC3CCCC3)CC2)OCc2ccc(C)cc2)c1 ZINC000022647842 524158586 /nfs/dbraw/zinc/15/85/86/524158586.db2.gz QCPGEFUDLVHIQP-NDEPHWFRSA-N 1 2 464.650 5.376 50 0 JKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)C3CCCCC3)CC2)OCc2cccc(Cl)c2)c1 ZINC000022655636 524159361 /nfs/dbraw/zinc/15/93/61/524159361.db2.gz YTFOOLPFMTVBNJ-SANMLTNESA-N 1 2 471.041 5.331 50 0 JKAALO Cc1cc(C)c(S(=O)(=O)Nc2ccc(Nc3cc(NC4CCCCC4)[nH+]c(C)n3)cc2)c(C)c1 ZINC000033326906 524324772 /nfs/dbraw/zinc/32/47/72/524324772.db2.gz SNMDOGYNLHDBHG-UHFFFAOYSA-N 1 2 479.650 5.999 50 0 JKAALO COc1ccccc1C(=O)N(c1ccc(F)cc1)C1CC[NH+](Cc2c(F)cccc2F)CC1 ZINC000037559955 524339927 /nfs/dbraw/zinc/33/99/27/524339927.db2.gz XBSDBHHVBNWLAF-UHFFFAOYSA-N 1 2 454.492 5.424 50 0 JKAALO Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)N3CC[NH+](Cc4ccccc4Cl)CC3)c2c1 ZINC000016392752 524353266 /nfs/dbraw/zinc/35/32/66/524353266.db2.gz PLBVPPVCDNYRHP-UHFFFAOYSA-N 1 2 471.004 5.525 50 0 JKAALO C[C@H](CNC(=O)C(c1ccccc1)c1ccccc1)Oc1cccc(C[N@H+](C)Cc2cscn2)c1 ZINC000014882246 524372490 /nfs/dbraw/zinc/37/24/90/524372490.db2.gz MYFYMGYDTRHSTK-JOCHJYFZSA-N 1 2 485.653 5.491 50 0 JKAALO C[C@H](CNC(=O)C(c1ccccc1)c1ccccc1)Oc1cccc(C[N@@H+](C)Cc2cscn2)c1 ZINC000014882246 524372500 /nfs/dbraw/zinc/37/25/00/524372500.db2.gz MYFYMGYDTRHSTK-JOCHJYFZSA-N 1 2 485.653 5.491 50 0 JKAALO Cc1ccc(C[N@@H+](Cc2nc(C(=O)NCCc3ccccn3)co2)[C@H](C)c2ccccc2)c(C)c1 ZINC000036073561 524421847 /nfs/dbraw/zinc/42/18/47/524421847.db2.gz SODOCOMLZDGDKG-HSZRJFAPSA-N 1 2 468.601 5.422 50 0 JKAALO Cc1ccc(C[N@H+](Cc2nc(C(=O)NCCc3ccccn3)co2)[C@H](C)c2ccccc2)c(C)c1 ZINC000036073561 524421856 /nfs/dbraw/zinc/42/18/56/524421856.db2.gz SODOCOMLZDGDKG-HSZRJFAPSA-N 1 2 468.601 5.422 50 0 JKAALO Cc1ccc(C[N@@H+](Cc2nc(C(=O)N(C)Cc3ccccc3)co2)[C@H](C)c2ccccc2)c(C)c1 ZINC000036073593 524422117 /nfs/dbraw/zinc/42/21/17/524422117.db2.gz FCKPGOPYLOFPTJ-XMMPIXPASA-N 1 2 467.613 6.327 50 0 JKAALO Cc1ccc(C[N@H+](Cc2nc(C(=O)N(C)Cc3ccccc3)co2)[C@H](C)c2ccccc2)c(C)c1 ZINC000036073593 524422122 /nfs/dbraw/zinc/42/21/22/524422122.db2.gz FCKPGOPYLOFPTJ-XMMPIXPASA-N 1 2 467.613 6.327 50 0 JKAALO Cc1ccc(C[N@H+](Cc2nc(C(=O)N[C@H](C)c3ccccc3)co2)Cc2ccccc2)c(C)c1 ZINC000036082908 524422184 /nfs/dbraw/zinc/42/21/84/524422184.db2.gz GYQVKIZOGMBHJX-HSZRJFAPSA-N 1 2 453.586 5.985 50 0 JKAALO Cc1ccc(C[N@@H+](Cc2nc(C(=O)N[C@H](C)c3ccccc3)co2)Cc2ccccc2)c(C)c1 ZINC000036082908 524422191 /nfs/dbraw/zinc/42/21/91/524422191.db2.gz GYQVKIZOGMBHJX-HSZRJFAPSA-N 1 2 453.586 5.985 50 0 JKAALO Cc1cc(C)cc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(C(F)(F)F)c2)c1 ZINC000016712786 524438352 /nfs/dbraw/zinc/43/83/52/524438352.db2.gz VPLGQVHPBPTDDK-UHFFFAOYSA-N 1 2 458.487 7.467 50 0 JKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)NCC3CCCCC3)CC2)c2ccc(Cl)cc2)c1 ZINC000022653211 524445144 /nfs/dbraw/zinc/44/51/44/524445144.db2.gz GJGGOEHJZUQUSB-HHHXNRCGSA-N 1 2 484.084 5.814 50 0 JKAALO COc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccc(F)cc2)c(OC)c1 ZINC000012416624 524470366 /nfs/dbraw/zinc/47/03/66/524470366.db2.gz MHXYZEPEERXARQ-DEOSSOPVSA-N 1 2 458.493 5.120 50 0 JKAALO COc1ccc(NC(=O)c2ccccc2-n2c(C)[nH+]cc2COc2cc(C)ccc2C(C)C)cc1 ZINC000012447324 524643768 /nfs/dbraw/zinc/64/37/68/524643768.db2.gz QGCPGUQMUOWVRG-UHFFFAOYSA-N 1 2 469.585 6.452 50 0 JKAALO Cc1cccc(OCC(=O)Nc2ccc3[nH+]c(Nc4cccc(C(F)(F)F)c4)cc(C)c3c2)c1 ZINC000008590669 524720671 /nfs/dbraw/zinc/72/06/71/524720671.db2.gz XZPVCGCFLAQQSN-UHFFFAOYSA-N 1 2 465.475 6.632 50 0 JKAALO Cc1cc(N2CCC(C)CC2)[nH+]c2ccc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)cc12 ZINC000004757663 525054963 /nfs/dbraw/zinc/05/49/63/525054963.db2.gz RAXVNKSSKZJLMR-QGZVFWFLSA-N 1 2 472.416 6.492 50 0 JKAALO Cc1cc(Nc2cccc(Cl)c2)[nH+]c2ccc(NC(=O)Cc3cccc(C(F)(F)F)c3)cc12 ZINC000008590760 525307706 /nfs/dbraw/zinc/30/77/06/525307706.db2.gz MFZHKUCSVVPQNP-UHFFFAOYSA-N 1 2 469.894 7.140 50 0 JKAALO Cc1cc(Nc2cccc(C(F)(F)F)c2)[nH+]c2ccc(NC(=O)Cc3ccc(Cl)cc3)cc12 ZINC000008590576 525308146 /nfs/dbraw/zinc/30/81/46/525308146.db2.gz QLEGRJGDLSWXRB-UHFFFAOYSA-N 1 2 469.894 7.140 50 0 JKAALO Cc1ccccc1OC[C@@H](O)C[N@@H+](Cc1ccccc1Cl)C[C@@H]1CC(c2ccc(F)cc2)=NO1 ZINC000036146828 525308616 /nfs/dbraw/zinc/30/86/16/525308616.db2.gz PQOAVNRXXKUVDS-ZEQRLZLVSA-N 1 2 482.983 5.223 50 0 JKAALO Cc1ccccc1OC[C@@H](O)C[N@H+](Cc1ccccc1Cl)C[C@@H]1CC(c2ccc(F)cc2)=NO1 ZINC000036146828 525308621 /nfs/dbraw/zinc/30/86/21/525308621.db2.gz PQOAVNRXXKUVDS-ZEQRLZLVSA-N 1 2 482.983 5.223 50 0 JKAALO C[C@@H](NC(=O)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)n1)c1ccccc1 ZINC000036072196 525376927 /nfs/dbraw/zinc/37/69/27/525376927.db2.gz RJXHGKNEIHDMIF-OAQYLSRUSA-N 1 2 496.586 6.031 50 0 JKAALO C[C@@H](NC(=O)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)n1)c1ccccc1 ZINC000036072196 525376930 /nfs/dbraw/zinc/37/69/30/525376930.db2.gz RJXHGKNEIHDMIF-OAQYLSRUSA-N 1 2 496.586 6.031 50 0 JKAALO COc1ccc([C@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)[NH+]2C[C@@H](C)O[C@H](C)C2)cc1 ZINC000033676783 525380493 /nfs/dbraw/zinc/38/04/93/525380493.db2.gz GGOZONKTNSXQDC-QJMRKGMQSA-N 1 2 464.631 5.824 50 0 JKAALO Cc1[nH]c2ccc(NC(=O)c3cccc(F)c3)cc2c1[C@@H](Nc1cccc[nH+]1)c1ccccn1 ZINC000021805735 525430162 /nfs/dbraw/zinc/43/01/62/525430162.db2.gz MRNWADISUNLCEX-SANMLTNESA-N 1 2 451.505 5.859 50 0 JKAALO COc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccccc2F)N2NC=NC2=[NH+]3)cc1 ZINC000002917970 525432831 /nfs/dbraw/zinc/43/28/31/525432831.db2.gz GGMAETSCDLVVKD-DNQXCXABSA-N 1 2 460.896 5.292 50 0 JKAALO Cc1cccn2cc(-c3cccc(NC(=O)c4ccc(N5C(=O)[C@@H]6CCCC[C@H]6C5=O)cc4)c3)[nH+]c12 ZINC000012463161 525465669 /nfs/dbraw/zinc/46/56/69/525465669.db2.gz QGFNDUKHEGSZTP-DNQXCXABSA-N 1 2 478.552 5.242 50 0 JKAALO COc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)c3sccc3C)c(N3CCCC3)[nH+]c2c1 ZINC000014996293 525626450 /nfs/dbraw/zinc/62/64/50/525626450.db2.gz CPXOFVWCFMDXHS-QFIPXVFZSA-N 1 2 465.619 5.035 50 0 JKAALO Cc1ccnc(S[C@@H]2C[C@@H](C(=O)N(C)Cc3cc4ccccc4s3)[N@@H+](Cc3ccsc3)C2)n1 ZINC000012203663 525710671 /nfs/dbraw/zinc/71/06/71/525710671.db2.gz NAVQLZJDCMOKGS-YADHBBJMSA-N 1 2 494.711 5.455 50 0 JKAALO Cc1ccnc(S[C@@H]2C[C@@H](C(=O)N(C)Cc3cc4ccccc4s3)[N@H+](Cc3ccsc3)C2)n1 ZINC000012203663 525710678 /nfs/dbraw/zinc/71/06/78/525710678.db2.gz NAVQLZJDCMOKGS-YADHBBJMSA-N 1 2 494.711 5.455 50 0 JKAALO Cc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(NC(=O)C[NH+]3CCN(c4ccccc4)CC3)n2)cc1 ZINC000021659586 525714118 /nfs/dbraw/zinc/71/41/18/525714118.db2.gz VNBSBGNVFOJMDM-UHFFFAOYSA-N 1 2 498.030 5.533 50 0 JKAALO Cc1ccc(-c2cc(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)c3ccccc3n2)cc1C ZINC000019760015 525721424 /nfs/dbraw/zinc/72/14/24/525721424.db2.gz BXUWPZLCZUMIAB-DHZHZOJOSA-N 1 2 461.609 5.990 50 0 JKAALO Cc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3Nc2ccc(N(C)C)cc2)cc1Cl ZINC000002714217 525905330 /nfs/dbraw/zinc/90/53/30/525905330.db2.gz YBEFJBXVDQKRRK-UHFFFAOYSA-N 1 2 453.977 6.859 50 0 JKAALO COc1cccc(C[N@@H+]2CCc3nc(SCc4nc(-c5ccc(C)cc5)oc4C)[nH]c(=O)c3C2)c1 ZINC000033287168 525955020 /nfs/dbraw/zinc/95/50/20/525955020.db2.gz IBLIVCJAVFJLDU-UHFFFAOYSA-N 1 2 488.613 5.313 50 0 JKAALO COc1cccc(C[N@H+]2CCc3nc(SCc4nc(-c5ccc(C)cc5)oc4C)[nH]c(=O)c3C2)c1 ZINC000033287168 525955027 /nfs/dbraw/zinc/95/50/27/525955027.db2.gz IBLIVCJAVFJLDU-UHFFFAOYSA-N 1 2 488.613 5.313 50 0 JKAALO CSc1ccc(CNC(=O)c2ccc3cc[nH+]c(N4CCN(c5ccccc5F)CC4)c3c2)cc1 ZINC000065002415 526001890 /nfs/dbraw/zinc/00/18/90/526001890.db2.gz TXTXUOSGHRIQCA-UHFFFAOYSA-N 1 2 486.616 5.352 50 0 JKAALO C[C@H](Sc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000022614730 526013073 /nfs/dbraw/zinc/01/30/73/526013073.db2.gz SURFYCCZEJOOJM-KRWDZBQOSA-N 1 2 489.567 5.060 50 0 JKAALO Cc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C(=O)NCCCn2cc[nH+]c2)cc1 ZINC000016213150 526078572 /nfs/dbraw/zinc/07/85/72/526078572.db2.gz BSQVDTGHKJPDSE-ULJHMMPZSA-N 1 2 488.975 5.082 50 0 JKAALO C[C@H](c1ccccc1)[N@H+](Cc1nc(C(=O)NCc2ccco2)co1)Cc1cccc(C(F)(F)F)c1 ZINC000036083137 526094496 /nfs/dbraw/zinc/09/44/96/526094496.db2.gz MIZBHHYSLZEHML-GOSISDBHSA-N 1 2 483.490 5.980 50 0 JKAALO C[C@H](c1ccccc1)[N@@H+](Cc1nc(C(=O)NCc2ccco2)co1)Cc1cccc(C(F)(F)F)c1 ZINC000036083137 526094500 /nfs/dbraw/zinc/09/45/00/526094500.db2.gz MIZBHHYSLZEHML-GOSISDBHSA-N 1 2 483.490 5.980 50 0 JKAALO Cc1ccc2[nH]c(CCc3ccc(NC(=O)CCCN4C(=O)COc5ccc(C)cc54)cc3)[nH+]c2c1 ZINC000021882992 526099618 /nfs/dbraw/zinc/09/96/18/526099618.db2.gz QMRCXOWUYIYMOQ-UHFFFAOYSA-N 1 2 482.584 5.109 50 0 JKAALO Cc1ccc2[nH+]c(CCc3ccc(NC(=O)CCCN4C(=O)COc5ccc(C)cc54)cc3)[nH]c2c1 ZINC000021882992 526099626 /nfs/dbraw/zinc/09/96/26/526099626.db2.gz QMRCXOWUYIYMOQ-UHFFFAOYSA-N 1 2 482.584 5.109 50 0 JKAALO Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N[C@@H](c3[nH+]ccn3C)c3ccc(Cl)cc3)c2n1 ZINC000012520647 526132154 /nfs/dbraw/zinc/13/21/54/526132154.db2.gz JQZIUZYLLSQKFP-HXUWFJFHSA-N 1 2 489.790 5.522 50 0 JKAALO C[C@@H](c1nnc(SCC(=O)N[C@H](c2cccs2)c2ccccc2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000012515014 526186164 /nfs/dbraw/zinc/18/61/64/526186164.db2.gz RHGZCFXKUYYPRX-SBUREZEXSA-N 1 2 495.649 5.088 50 0 JKAALO Cc1cc(C(=O)N2CCN(c3ccc(C)cc3C)CC2)c(C)n1-c1ccc(N2CCC(C)CC2)[nH+]c1 ZINC000033128473 526254174 /nfs/dbraw/zinc/25/41/74/526254174.db2.gz URARFIFOSLDGRK-UHFFFAOYSA-N 1 2 485.676 5.305 50 0 JKAALO Cc1ccc(C)c(-c2csc3[nH]c(C[N@@H+](Cc4ccco4)C[C@@H](O)Cc4ccccc4)nc(=O)c23)c1 ZINC000036206508 526256303 /nfs/dbraw/zinc/25/63/03/526256303.db2.gz MGYYNSQWIPGXTI-QFIPXVFZSA-N 1 2 499.636 5.467 50 0 JKAALO Cc1ccc(C)c(-c2csc3[nH]c(C[N@H+](Cc4ccco4)C[C@@H](O)Cc4ccccc4)nc(=O)c23)c1 ZINC000036206508 526256304 /nfs/dbraw/zinc/25/63/04/526256304.db2.gz MGYYNSQWIPGXTI-QFIPXVFZSA-N 1 2 499.636 5.467 50 0 JKAALO O=C(c1cc(-c2ccccc2)n(-c2nc3ccccc3s2)n1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000033435900 526589904 /nfs/dbraw/zinc/58/99/04/526589904.db2.gz ALQUHPRTQDMKCN-UHFFFAOYSA-N 1 2 479.609 5.107 50 0 JKAALO O=C(c1cc(-c2cccc(Cl)c2)nc2ccccc21)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000020508682 526591111 /nfs/dbraw/zinc/59/11/11/526591111.db2.gz LPWPJVQOADDHSV-JXMROGBWSA-N 1 2 468.000 6.026 50 0 JKAALO O=C(c1sc2cc(Cl)ccc2c1Cl)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020509537 526932565 /nfs/dbraw/zinc/93/25/65/526932565.db2.gz SUXVZHZNRBTPAQ-UHFFFAOYSA-N 1 2 481.448 6.756 50 0 JKAALO Clc1ccc(-n2nnnc2[C@H](c2ccccc2)[NH+](Cc2ccccc2)Cc2ccccc2)cc1 ZINC000020057998 526938842 /nfs/dbraw/zinc/93/88/42/526938842.db2.gz YLRZZDHERGRQIW-MHZLTWQESA-N 1 2 465.988 6.108 50 0 JKAALO Cc1nc(Nc2ccc(NC(=O)Nc3ccc4ccccc4c3)cc2)cc(N2CCOCC2)[nH+]1 ZINC000033326728 527003109 /nfs/dbraw/zinc/00/31/09/527003109.db2.gz JYUPZTMVFRIDLI-UHFFFAOYSA-N 1 2 454.534 5.162 50 0 JKAALO Cc1nc(Nc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc(NC2CCCCC2)[nH+]1 ZINC000033326904 527004259 /nfs/dbraw/zinc/00/42/59/527004259.db2.gz LPUVAKJFUZIFOT-UHFFFAOYSA-N 1 2 472.014 5.727 50 0 JKAALO Cc1nc(NC2CCCCC2)cc(Nc2ccc(NS(=O)(=O)c3ccccc3Cl)cc2)[nH+]1 ZINC000033326922 527004513 /nfs/dbraw/zinc/00/45/13/527004513.db2.gz DNXIVNLCZAVDIP-UHFFFAOYSA-N 1 2 472.014 5.727 50 0 JKAALO Cc1nc(Nc2ccc(NS(=O)(=O)c3ccccc3Cl)cc2)cc(NC2CCCCC2)[nH+]1 ZINC000033326922 527004522 /nfs/dbraw/zinc/00/45/22/527004522.db2.gz DNXIVNLCZAVDIP-UHFFFAOYSA-N 1 2 472.014 5.727 50 0 JKAALO O=C1C[C@@H](N2CC[NH+]([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)C(=O)N1c1cccc(Cl)c1 ZINC000022780698 527019924 /nfs/dbraw/zinc/01/99/24/527019924.db2.gz XYSSWJJXZFNWDV-AOYPEHQESA-N 1 2 494.422 5.033 50 0 JKAALO O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[N@@H+]1CCC[C@@H](c2nc3ccccc3s2)C1 ZINC000014248591 527084724 /nfs/dbraw/zinc/08/47/24/527084724.db2.gz OADBKJMVVFXTEG-MNNSJKJDSA-N 1 2 496.636 5.123 50 0 JKAALO O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[N@H+]1CCC[C@@H](c2nc3ccccc3s2)C1 ZINC000014248591 527084729 /nfs/dbraw/zinc/08/47/29/527084729.db2.gz OADBKJMVVFXTEG-MNNSJKJDSA-N 1 2 496.636 5.123 50 0 JKAALO O=C(Nc1cc(Cl)ccc1Cl)N1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2)CC1 ZINC000033106619 527110323 /nfs/dbraw/zinc/11/03/23/527110323.db2.gz XNIYYEXSRRSLKD-UHFFFAOYSA-N 1 2 480.399 5.746 50 0 JKAALO O=C(Nc1ccc(Br)cc1)N1CCN(c2[nH+]c3ccccc3n2Cc2ccccc2)CC1 ZINC000033106580 527155734 /nfs/dbraw/zinc/15/57/34/527155734.db2.gz KBPJYONJSFEODK-UHFFFAOYSA-N 1 2 490.405 5.201 50 0 JKAALO OC(c1ccc(C[N@@H+](Cc2ccco2)C[C@@H]2CCCO2)o1)(c1cccc(F)c1)c1cccc(F)c1 ZINC000036157252 527502951 /nfs/dbraw/zinc/50/29/51/527502951.db2.gz CDOLZFVHDQTHPL-VWLOTQADSA-N 1 2 479.523 5.616 50 0 JKAALO OC(c1ccc(C[N@H+](Cc2ccco2)C[C@@H]2CCCO2)o1)(c1cccc(F)c1)c1cccc(F)c1 ZINC000036157252 527502967 /nfs/dbraw/zinc/50/29/67/527502967.db2.gz CDOLZFVHDQTHPL-VWLOTQADSA-N 1 2 479.523 5.616 50 0 JKAALO OC(c1ccc(C[NH+](Cc2ccco2)Cc2ccco2)o1)(c1cccc(F)c1)c1cccc(F)c1 ZINC000036154704 527503635 /nfs/dbraw/zinc/50/36/35/527503635.db2.gz MGUZKNGBBNEWQL-UHFFFAOYSA-N 1 2 475.491 6.230 50 0 JKAALO O=C(Nc1sc2c(c1[C@H](Nc1cccc[nH+]1)c1ccccc1Cl)CCCC2)c1ccco1 ZINC000038550620 527541713 /nfs/dbraw/zinc/54/17/13/527541713.db2.gz XUIKQQPJWLOLII-HSZRJFAPSA-N 1 2 463.990 6.722 50 0 JKAALO Cc1nn(-c2ccccc2)c(Oc2ccccc2)c1C[N@@H+](Cc1ccco1)C[C@H](O)COC(C)C ZINC000036308331 527550981 /nfs/dbraw/zinc/55/09/81/527550981.db2.gz RMJVEQZLMADZKH-DEOSSOPVSA-N 1 2 475.589 5.354 50 0 JKAALO Cc1nn(-c2ccccc2)c(Oc2ccccc2)c1C[N@H+](Cc1ccco1)C[C@H](O)COC(C)C ZINC000036308331 527550984 /nfs/dbraw/zinc/55/09/84/527550984.db2.gz RMJVEQZLMADZKH-DEOSSOPVSA-N 1 2 475.589 5.354 50 0 JKAALO Cc1nn(-c2ccccc2)c(Oc2cccc(C)c2)c1C[N@@H+](Cc1ccco1)C[C@H](O)COC(C)C ZINC000036304694 527551060 /nfs/dbraw/zinc/55/10/60/527551060.db2.gz GOAXPPZPNWFMIF-VWLOTQADSA-N 1 2 489.616 5.663 50 0 JKAALO Cc1nn(-c2ccccc2)c(Oc2cccc(C)c2)c1C[N@H+](Cc1ccco1)C[C@H](O)COC(C)C ZINC000036304694 527551065 /nfs/dbraw/zinc/55/10/65/527551065.db2.gz GOAXPPZPNWFMIF-VWLOTQADSA-N 1 2 489.616 5.663 50 0 JKAALO Cc1nn(-c2ccccc2)c2sc(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc12 ZINC000013303533 527556102 /nfs/dbraw/zinc/55/61/02/527556102.db2.gz WRXMJMOTYMFRRL-UHFFFAOYSA-N 1 2 492.648 5.943 50 0 JKAALO COc1ccc(OC)c([C@@H]2C3=C([NH+]=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(Cl)cc2)c1 ZINC000000632258 553718750 /nfs/dbraw/zinc/71/87/50/553718750.db2.gz ZJJNHZGAFXYTGY-JWQCQUIFSA-N 1 2 472.932 5.161 50 0 JKAALO COc1ccc(OC)c([C@H]2C3=C([NH+]=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(Cl)cc2)c1 ZINC000000632256 553718828 /nfs/dbraw/zinc/71/88/28/553718828.db2.gz ZJJNHZGAFXYTGY-LOSJGSFVSA-N 1 2 472.932 5.161 50 0 JKAALO Cc1nc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)c(Cc2ccc(Cl)cc2)c(C)[nH+]1 ZINC000000697403 553760464 /nfs/dbraw/zinc/76/04/64/553760464.db2.gz IEWLJIPISRZABC-UHFFFAOYSA-N 1 2 499.840 5.063 50 0 JKAALO S=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000000780599 553779053 /nfs/dbraw/zinc/77/90/53/553779053.db2.gz MJMJNZJJHIEUJS-UHFFFAOYSA-N 1 2 482.569 5.064 50 0 JKAALO COC(=O)CN1C(c2cc(OC)c(OC)c(OC)c2)=[NH+]c2ccc(Cl)cc2[C@H]1c1ccccc1 ZINC000000915508 553845704 /nfs/dbraw/zinc/84/57/04/553845704.db2.gz KXXAMYCXTWPBSS-XMMPIXPASA-N 1 2 480.948 5.022 50 0 JKAALO Cc1ccc(OC[C@H](O)C[N@@H+]2CCn3c4ccc(C5CCCCC5)cc4c4c3[C@H]2CCC4)cc1 ZINC000000977872 553889935 /nfs/dbraw/zinc/88/99/35/553889935.db2.gz DBPRTXMMIJEAHQ-FUFSCUOVSA-N 1 2 458.646 6.130 50 0 JKAALO Cc1ccc(OC[C@H](O)C[N@H+]2CCn3c4ccc(C5CCCCC5)cc4c4c3[C@H]2CCC4)cc1 ZINC000000977872 553889937 /nfs/dbraw/zinc/88/99/37/553889937.db2.gz DBPRTXMMIJEAHQ-FUFSCUOVSA-N 1 2 458.646 6.130 50 0 JKAALO C[C@@H](Nc1nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)[nH+]c2ccccc21)c1ccccc1 ZINC000001105631 553908779 /nfs/dbraw/zinc/90/87/79/553908779.db2.gz KXPJFPAUWAFATE-LJQANCHMSA-N 1 2 471.992 5.419 50 0 JKAALO CCOc1ccc([C@@H](Nc2cccc[nH+]2)c2c(C)c(C)sc2NC(=O)c2ccccc2)cc1 ZINC000001890810 554000840 /nfs/dbraw/zinc/00/08/40/554000840.db2.gz VIEVHJHATQZHGG-RUZDIDTESA-N 1 2 457.599 6.612 50 0 JKAALO COC(=O)CN1C(c2ccccc2Cl)=[NH+]c2ccc(Br)cc2[C@H]1c1ccccc1 ZINC000002056003 554013908 /nfs/dbraw/zinc/01/39/08/554013908.db2.gz OEQVMAYCBHJTJH-JOCHJYFZSA-N 1 2 469.766 5.759 50 0 JKAALO Fc1ccccc1[C@@H]1C2=C([NH+]=C3N=CNN31)c1cc(Cl)ccc1O[C@H]2c1ccccc1Cl ZINC000002246906 554111856 /nfs/dbraw/zinc/11/18/56/554111856.db2.gz KSMMVGDQKVNGEL-PKTZIBPZSA-N 1 2 465.315 5.937 50 0 JKAALO Brc1cccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2cccs2)N2NC=NC2=[NH+]3)c1 ZINC000002248128 554113055 /nfs/dbraw/zinc/11/30/55/554113055.db2.gz XCVKXVVMXAXMSJ-RTWAWAEBSA-N 1 2 463.360 5.315 50 0 JKAALO Clc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccs2)N2NC=NC2=[NH+]3)cc1 ZINC000002252768 554116354 /nfs/dbraw/zinc/11/63/54/554116354.db2.gz ZQHMZEBDMQHDNR-LEWJYISDSA-N 1 2 453.354 5.859 50 0 JKAALO Clc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccs2)N2NC=NC2=[NH+]3)cc1 ZINC000002252769 554116367 /nfs/dbraw/zinc/11/63/67/554116367.db2.gz ZQHMZEBDMQHDNR-NHCUHLMSSA-N 1 2 453.354 5.859 50 0 JKAALO CCOC(=O)CN1C(c2cccc(Cl)c2)=[NH+]c2ccc(Br)cc2[C@H]1c1ccccc1 ZINC000002288648 554134025 /nfs/dbraw/zinc/13/40/25/554134025.db2.gz DIWVZUDKMGEALZ-HSZRJFAPSA-N 1 2 483.793 6.149 50 0 JKAALO COc1ccc(-c2nnc(Nc3ccc4c(c3)[nH+]cn4-c3ccc(C)cc3)c3ccccc32)cc1 ZINC000002296735 554137805 /nfs/dbraw/zinc/13/78/05/554137805.db2.gz TYAZLHONVDTNKS-UHFFFAOYSA-N 1 2 457.537 6.696 50 0 JKAALO O=C(CSc1[nH+]cnc2c1cnn2-c1ccc(Br)cc1)c1ccc2ccccc2c1 ZINC000002336439 554154226 /nfs/dbraw/zinc/15/42/26/554154226.db2.gz BAABRZKBQNZKHL-UHFFFAOYSA-N 1 2 475.371 5.706 50 0 JKAALO COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2F)N2NC=NC2=[NH+]3)c(OC)c1 ZINC000002395356 554182209 /nfs/dbraw/zinc/18/22/09/554182209.db2.gz OAHBZIVHPFEUIW-DQEYMECFSA-N 1 2 490.922 5.301 50 0 JKAALO Cc1ccc(-n2ncc3c2nc[nH+]c3SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 ZINC000002454384 554221760 /nfs/dbraw/zinc/22/17/60/554221760.db2.gz LZOGDAUZIRUARH-UHFFFAOYSA-N 1 2 477.899 5.527 50 0 JKAALO Clc1ccc2c(c1)C1=C([C@H](c3cccc(Br)c3)O2)[C@@H](c2cccs2)N2NC=NC2=[NH+]1 ZINC000002509447 554231812 /nfs/dbraw/zinc/23/18/12/554231812.db2.gz MLOYHQQXEJGQJY-RTWAWAEBSA-N 1 2 497.805 5.968 50 0 JKAALO CC[C@H](C)c1ccc(NC(=O)CSc2nnc([C@H](C)[NH+](C)C)n2Cc2ccccc2)cc1 ZINC000002625211 554249089 /nfs/dbraw/zinc/24/90/89/554249089.db2.gz GRWBFEIDUVJSDL-OALUTQOASA-N 1 2 451.640 5.193 50 0 JKAALO CC[C@H](C)c1ccc(NC(=O)CSc2nnc([C@@H](C)[NH+](C)C)n2Cc2ccccc2)cc1 ZINC000002625209 554249108 /nfs/dbraw/zinc/24/91/08/554249108.db2.gz GRWBFEIDUVJSDL-RBUKOAKNSA-N 1 2 451.640 5.193 50 0 JKAALO C[C@@H](c1nnc(SCC(=O)Nc2ccc(C(C)(C)C)cc2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000002650420 554266312 /nfs/dbraw/zinc/26/63/12/554266312.db2.gz VMGWFDYBYQCSOZ-INIZCTEOSA-N 1 2 472.058 5.572 50 0 JKAALO C[C@H](c1nnc(SCC(=O)Nc2ccc3c(c2)CCC3)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000002650523 554266366 /nfs/dbraw/zinc/26/63/66/554266366.db2.gz JFOBHXWBUGTTBZ-GOSISDBHSA-N 1 2 479.625 5.173 50 0 JKAALO C[C@H](c1nnc(SCC(=O)Nc2ccc(C(C)(C)C)cc2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000002650421 554266396 /nfs/dbraw/zinc/26/63/96/554266396.db2.gz VMGWFDYBYQCSOZ-MRXNPFEDSA-N 1 2 472.058 5.572 50 0 JKAALO CCC[N@H+](CC(=O)Nc1ccc(Br)cc1)CC(=O)Nc1ccc(Cl)cc1Cl ZINC000002651964 554267667 /nfs/dbraw/zinc/26/76/67/554267667.db2.gz WZILAOPHVABPKJ-UHFFFAOYSA-N 1 2 473.198 5.045 50 0 JKAALO CCC[N@@H+](CC(=O)Nc1ccc(Br)cc1)CC(=O)Nc1ccc(Cl)cc1Cl ZINC000002651964 554267669 /nfs/dbraw/zinc/26/76/69/554267669.db2.gz WZILAOPHVABPKJ-UHFFFAOYSA-N 1 2 473.198 5.045 50 0 JKAALO C[C@@H](c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000002657679 554272570 /nfs/dbraw/zinc/27/25/70/554272570.db2.gz QYDSMCLNNRBECB-ZDUSSCGKSA-N 1 2 483.947 5.293 50 0 JKAALO CCCCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1[C@@H](CC)[NH+](C)C ZINC000002663341 554276509 /nfs/dbraw/zinc/27/65/09/554276509.db2.gz YAMLUCXCQZKBTJ-MRXNPFEDSA-N 1 2 477.984 5.494 50 0 JKAALO C[N@H+](CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)Cc1ccc(C(F)(F)F)cc1 ZINC000002664312 554277101 /nfs/dbraw/zinc/27/71/01/554277101.db2.gz XRCUSSBHICZYOG-UHFFFAOYSA-N 1 2 460.883 5.660 50 0 JKAALO C[N@@H+](CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)Cc1ccc(C(F)(F)F)cc1 ZINC000002664312 554277102 /nfs/dbraw/zinc/27/71/02/554277102.db2.gz XRCUSSBHICZYOG-UHFFFAOYSA-N 1 2 460.883 5.660 50 0 JKAALO CC[C@@H](C)c1ccccc1NC(=O)CSc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1 ZINC000002664368 554277346 /nfs/dbraw/zinc/27/73/46/554277346.db2.gz OVCBVGVCQBWLDD-SJORKVTESA-N 1 2 455.603 5.273 50 0 JKAALO CC[C@H](C)c1ccccc1NC(=O)CSc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1 ZINC000002664369 554277377 /nfs/dbraw/zinc/27/73/77/554277377.db2.gz OVCBVGVCQBWLDD-IRXDYDNUSA-N 1 2 455.603 5.273 50 0 JKAALO Cc1ccc(S(=O)(=O)c2cnc3ccc(C)cc3c2N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000002698724 554293235 /nfs/dbraw/zinc/29/32/35/554293235.db2.gz YSLTXZNERSIBEW-UHFFFAOYSA-N 1 2 471.626 5.007 50 0 JKAALO COc1ccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2ccc(C)c(Cl)c2)cc1Cl ZINC000002714243 554299604 /nfs/dbraw/zinc/29/96/04/554299604.db2.gz BTAARSZODBKFAE-UHFFFAOYSA-N 1 2 475.379 7.455 50 0 JKAALO COc1ccc(Nc2[nH+]cnc3c2c(-c2ccccc2)cn3-c2cccc(C(F)(F)F)c2)cc1OC ZINC000002714856 554300415 /nfs/dbraw/zinc/30/04/15/554300415.db2.gz QKWHSDAXVBMFMO-UHFFFAOYSA-N 1 2 490.485 6.867 50 0 JKAALO CCOc1ccccc1Nc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(C)c(Cl)c1 ZINC000002714892 554300756 /nfs/dbraw/zinc/30/07/56/554300756.db2.gz LODNIJRQGUUCTG-UHFFFAOYSA-N 1 2 454.961 7.192 50 0 JKAALO Cc1ccc(NC(=O)C[NH+](CC(=O)Nc2ccc(C)cc2Cl)C2CCCCCC2)c(Cl)c1 ZINC000003307588 554448445 /nfs/dbraw/zinc/44/84/45/554448445.db2.gz UAHJWXUNSAOLPB-UHFFFAOYSA-N 1 2 476.448 6.212 50 0 JKAALO O=C(Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2)c1cc(-c2ccncc2)nc2ccccc21 ZINC000006190247 554516568 /nfs/dbraw/zinc/51/65/68/554516568.db2.gz OYWWKTCDHSBSED-UHFFFAOYSA-N 1 2 477.593 5.564 50 0 JKAALO O=C(Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2)c1cc(-c2ccncc2)nc2ccccc21 ZINC000006190247 554516569 /nfs/dbraw/zinc/51/65/69/554516569.db2.gz OYWWKTCDHSBSED-UHFFFAOYSA-N 1 2 477.593 5.564 50 0 JKAALO COc1ccc([C@H](Nc2cccc[nH+]2)c2c(C)c(C)sc2NC(=O)c2ccco2)cc1OC ZINC000008385096 554568185 /nfs/dbraw/zinc/56/81/85/554568185.db2.gz RQASZRFUOZOPKW-QHCPKHFHSA-N 1 2 463.559 5.824 50 0 JKAALO O=C(C[NH+]1CCN(c2ccccc2)CC1)N[C@H]1Cc2cc(Cl)ccc2Sc2ccccc21 ZINC000008385623 554568950 /nfs/dbraw/zinc/56/89/50/554568950.db2.gz SZSOYYQQPXDHCJ-QHCPKHFHSA-N 1 2 464.034 5.027 50 0 JKAALO COc1cc2[nH+]c(C3CCCCC3)nc(N3CCN(c4ccccc4F)CC3)c2cc1OC ZINC000008398912 554574038 /nfs/dbraw/zinc/57/40/38/554574038.db2.gz DXTBUKZQXBMJQF-UHFFFAOYSA-N 1 2 450.558 5.160 50 0 JKAALO CCc1sc(-c2nnc(CSc3nnc([C@@H](CC)[NH+](C)C)n3Cc3ccccc3)o2)cc1C ZINC000008749099 554651602 /nfs/dbraw/zinc/65/16/02/554651602.db2.gz DKOGYZRPISJIKY-GOSISDBHSA-N 1 2 482.679 5.614 50 0 JKAALO COc1ccc(OC)c([C@@H]2CCC[N@@H+]2Cc2nc(=O)c3c([nH]2)sc(C)c3-c2ccc(C)cc2)c1 ZINC000008770044 554670340 /nfs/dbraw/zinc/67/03/40/554670340.db2.gz JFQVRKXVTSVCIV-NRFANRHFSA-N 1 2 475.614 5.623 50 0 JKAALO COc1ccc(OC)c([C@@H]2CCC[N@H+]2Cc2nc(=O)c3c([nH]2)sc(C)c3-c2ccc(C)cc2)c1 ZINC000008770044 554670344 /nfs/dbraw/zinc/67/03/44/554670344.db2.gz JFQVRKXVTSVCIV-NRFANRHFSA-N 1 2 475.614 5.623 50 0 JKAALO CCCC[NH+](CCCC)c1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 ZINC000008789093 554681103 /nfs/dbraw/zinc/68/11/03/554681103.db2.gz RDKVKKONQZALTC-QHCPKHFHSA-N 1 2 496.648 5.270 50 0 biogenic JKAALO CCCC[N@H+](CCCNC(=O)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)o1)c1ccccc1 ZINC000008813504 554695973 /nfs/dbraw/zinc/69/59/73/554695973.db2.gz MDYKWKAVKWMAJD-UHFFFAOYSA-N 1 2 489.037 5.334 50 0 JKAALO CCCC[N@@H+](CCCNC(=O)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)o1)c1ccccc1 ZINC000008813504 554695975 /nfs/dbraw/zinc/69/59/75/554695975.db2.gz MDYKWKAVKWMAJD-UHFFFAOYSA-N 1 2 489.037 5.334 50 0 JKAALO CC1CC[NH+](Cn2nc(COc3ccc(C4CCCCC4)cc3)n(-c3ccccc3)c2=S)CC1 ZINC000008853414 554749504 /nfs/dbraw/zinc/74/95/04/554749504.db2.gz YFUAXWWGCSAOAQ-UHFFFAOYSA-N 1 2 476.690 6.719 50 0 JKAALO O=C(Nc1cccc(C(F)(F)F)c1)OCC[NH+]1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000008857087 554753415 /nfs/dbraw/zinc/75/34/15/554753415.db2.gz RMUYBCKSSFFMTO-UHFFFAOYSA-N 1 2 496.839 5.143 50 0 JKAALO Cc1[nH]c2ccccc2c1C(=O)[C@H](C)Sc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1 ZINC000008861799 554759119 /nfs/dbraw/zinc/75/91/19/554759119.db2.gz DBPMFJTXBWXPAT-CVEARBPZSA-N 1 2 451.571 5.182 50 0 JKAALO Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)Sc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(F)cc1 ZINC000008861798 554759184 /nfs/dbraw/zinc/75/91/84/554759184.db2.gz DBPMFJTXBWXPAT-HZPDHXFCSA-N 1 2 451.571 5.182 50 0 JKAALO CCc1cccc2c(C(=O)CSc3nnc([C@H](C)[NH+](C)C)n3-c3ccc(F)cc3)c[nH]c21 ZINC000008900920 554793759 /nfs/dbraw/zinc/79/37/59/554793759.db2.gz XFPPJEVAIXQAOP-HNNXBMFYSA-N 1 2 451.571 5.048 50 0 JKAALO COc1cc2cc[nH+]c(Cc3cc(OC)c(OC)cc3NC(=O)c3cccc(C)c3)c2cc1OC ZINC000008964777 554838707 /nfs/dbraw/zinc/83/87/07/554838707.db2.gz RNOMQAXUUMSSRO-UHFFFAOYSA-N 1 2 472.541 5.421 50 0 biogenic JKAALO C[C@@H](c1nnc(SCC(=O)N2c3ccccc3C[C@@H]2C)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000008965772 554840838 /nfs/dbraw/zinc/84/08/38/554840838.db2.gz COKOMVUOIDZXJN-OALUTQOASA-N 1 2 479.625 5.023 50 0 JKAALO Cc1ccc(-c2nn(C[NH+]3CCC(Cc4ccccc4)CC3)c(=S)n2-c2ccccc2)cc1 ZINC000008986030 554849137 /nfs/dbraw/zinc/84/91/37/554849137.db2.gz FCXSKWVWZUXSSJ-UHFFFAOYSA-N 1 2 454.643 6.291 50 0 JKAALO CC[NH+](CC)Cc1nc2sc(C)c(C)c2c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)n1 ZINC000009050094 554871677 /nfs/dbraw/zinc/87/16/77/554871677.db2.gz FZGZAADDAUTJIQ-UHFFFAOYSA-N 1 2 458.653 5.272 50 0 JKAALO Cc1c2cc3c(-c4ccc(Cl)cc4)coc3cc2oc(=O)c1CCC(=O)NCCc1c[nH+]c[nH]1 ZINC000009060041 554878540 /nfs/dbraw/zinc/87/85/40/554878540.db2.gz ZAIREHRJGHGEGU-UHFFFAOYSA-N 1 2 475.932 5.183 50 0 JKAALO Cc1c2cc3c(-c4ccc(Cl)cc4)coc3cc2oc(=O)c1CCC(=O)NCCc1c[nH]c[nH+]1 ZINC000009060041 554878542 /nfs/dbraw/zinc/87/85/42/554878542.db2.gz ZAIREHRJGHGEGU-UHFFFAOYSA-N 1 2 475.932 5.183 50 0 JKAALO Cc1cc(C)c(NC(=O)CSc2nnc([C@H](C)[NH+](C)C)n2-c2ccc(Cl)cc2)c(Cl)c1 ZINC000009101429 554896511 /nfs/dbraw/zinc/89/65/11/554896511.db2.gz HCUDNQXAQKZPHM-HNNXBMFYSA-N 1 2 478.449 5.544 50 0 JKAALO C[C@H](c1nnc(SCC(=O)N(c2ccccc2)C2CCCCC2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000009101248 554896547 /nfs/dbraw/zinc/89/65/47/554896547.db2.gz FFRJDNRWHJECOG-LJQANCHMSA-N 1 2 498.096 6.001 50 0 JKAALO C[C@H](c1nnc(SCC(=O)N2CCC(Cc3ccccc3)CC2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000009103179 554897017 /nfs/dbraw/zinc/89/70/17/554897017.db2.gz KSGGSWKLKIXWAM-LJQANCHMSA-N 1 2 498.096 5.117 50 0 JKAALO Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N[C@@H](c2[nH+]ccn2C)c2ccc(F)cc2)cc1 ZINC000009115012 554901890 /nfs/dbraw/zinc/90/18/90/554901890.db2.gz ZOIHLJZEVLRTTE-AREMUKBSSA-N 1 2 465.532 5.240 50 0 JKAALO CC[N@H+](CCCNC(=O)CCc1cn(Cc2ccccc2C)c2ccccc12)c1cccc(C)c1 ZINC000009116123 554903315 /nfs/dbraw/zinc/90/33/15/554903315.db2.gz JTVWSJSVMSVYHC-UHFFFAOYSA-N 1 2 467.657 6.272 50 0 JKAALO CC[N@@H+](CCCNC(=O)CCc1cn(Cc2ccccc2C)c2ccccc12)c1cccc(C)c1 ZINC000009116123 554903318 /nfs/dbraw/zinc/90/33/18/554903318.db2.gz JTVWSJSVMSVYHC-UHFFFAOYSA-N 1 2 467.657 6.272 50 0 JKAALO COc1ccc(Nc2cc(C)c3cc(NC(=O)c4ccc(Br)o4)ccc3[nH+]2)cc1 ZINC000009152159 554940129 /nfs/dbraw/zinc/94/01/29/554940129.db2.gz DWNBIDUOMFJGRE-UHFFFAOYSA-N 1 2 452.308 5.903 50 0 JKAALO 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CSc1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccs2)N2NC=NC2=[NH+]3)cc1 ZINC000009345536 555111666 /nfs/dbraw/zinc/11/16/66/555111666.db2.gz VIPVGUQBJJVGMS-FGZHOGPDSA-N 1 2 465.003 5.928 50 0 JKAALO CSc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccs2)N2NC=NC2=[NH+]3)cc1 ZINC000009345539 555111992 /nfs/dbraw/zinc/11/19/92/555111992.db2.gz VIPVGUQBJJVGMS-YADHBBJMSA-N 1 2 465.003 5.928 50 0 JKAALO CSc1ccc([C@H]2Oc3ccc(C)cc3C3=C2[C@@H](c2ccccc2F)N2NC=NC2=[NH+]3)cc1 ZINC000009346326 555113067 /nfs/dbraw/zinc/11/30/67/555113067.db2.gz AFRPCAIFVDJDSR-JWQCQUIFSA-N 1 2 456.546 5.660 50 0 JKAALO COc1ccc(Cl)cc1NC(=O)c1sc2nc3c(cc2c1N)C[N@@H+](Cc1ccccc1)CC3 ZINC000009347810 555113768 /nfs/dbraw/zinc/11/37/68/555113768.db2.gz KPZXKKHTLHKTJP-UHFFFAOYSA-N 1 2 479.005 5.351 50 0 JKAALO COc1ccc(Cl)cc1NC(=O)c1sc2nc3c(cc2c1N)C[N@H+](Cc1ccccc1)CC3 ZINC000009347810 555113771 /nfs/dbraw/zinc/11/37/71/555113771.db2.gz KPZXKKHTLHKTJP-UHFFFAOYSA-N 1 2 479.005 5.351 50 0 JKAALO CC(C)c1ccc(-c2noc(CSc3nnc(C[NH+]4CCCC4)n3Cc3ccccc3)n2)cc1 ZINC000009349414 555116559 /nfs/dbraw/zinc/11/65/59/555116559.db2.gz NWDMVQGVFJEYND-UHFFFAOYSA-N 1 2 474.634 5.388 50 0 JKAALO COc1ccc(-n2c(SCc3nnc(-c4ccccc4)o3)nnc2[C@@H](C)[NH+]2CCCCC2)cc1 ZINC000009365835 555126649 /nfs/dbraw/zinc/12/66/49/555126649.db2.gz DAVJWTHIUCWZTB-GOSISDBHSA-N 1 2 476.606 5.165 50 0 JKAALO CC[C@H](c1nnc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1Cc1ccccc1)[NH+](C)C ZINC000009375754 555136401 /nfs/dbraw/zinc/13/64/01/555136401.db2.gz OHXNPTWSISFVRO-LJQANCHMSA-N 1 2 478.449 5.377 50 0 JKAALO CC[C@@H](c1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1Cc1ccccc1)[NH+](C)C ZINC000009375771 555136447 /nfs/dbraw/zinc/13/64/47/555136447.db2.gz NZANSSNTTSYISE-IBGZPJMESA-N 1 2 478.449 5.377 50 0 JKAALO CCOc1ccccc1NC(=O)CSc1nnc([C@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1 ZINC000009396432 555158724 /nfs/dbraw/zinc/15/87/24/555158724.db2.gz HBPWDCVKPCHIGH-SFHVURJKSA-N 1 2 483.613 5.083 50 0 JKAALO O=c1c2ccccc2nc(SCc2cn3cc(Br)ccc3[nH+]2)n1-c1ccccc1 ZINC000009403793 555161915 /nfs/dbraw/zinc/16/19/15/555161915.db2.gz XQJWJEBYTRZHPO-UHFFFAOYSA-N 1 2 463.360 5.088 50 0 JKAALO CCN(CC)C(=O)[C@H](Sc1nnc([C@@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1)c1ccccc1 ZINC000009415985 555183555 /nfs/dbraw/zinc/18/35/55/555183555.db2.gz ZNHSQNUGTSBNSZ-HYBUGGRVSA-N 1 2 495.668 5.655 50 0 JKAALO COc1ccc(-c2nnc(Nc3ccc4c(c3)[nH+]cn4-c3ccccc3C)c3ccccc32)cc1 ZINC000009424509 555189150 /nfs/dbraw/zinc/18/91/50/555189150.db2.gz KVFICGLWAOJUBM-UHFFFAOYSA-N 1 2 457.537 6.696 50 0 JKAALO Clc1ccc2c(c1)C1=C([C@H](c3cccs3)N3NC=NC3=[NH+]1)[C@H](c1cccc(Br)c1)O2 ZINC000009461767 555229912 /nfs/dbraw/zinc/22/99/12/555229912.db2.gz MLOYHQQXEJGQJY-SFTDATJTSA-N 1 2 497.805 5.968 50 0 JKAALO CC[C@@H](c1nnc(SCc2csc(-c3ccc(C)cc3)n2)n1Cc1ccccc1)[NH+](C)C ZINC000009462623 555231518 /nfs/dbraw/zinc/23/15/18/555231518.db2.gz UCKOQQGSLUUPFN-QFIPXVFZSA-N 1 2 463.676 6.063 50 0 JKAALO Cc1[nH+]c2ccccc2n1CCc1nc2c3ccccc3nc(SCc3ccccc3Cl)n2n1 ZINC000009472087 555254954 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RFFNSQPHWRTUJE-HNNXBMFYSA-N 1 2 482.594 5.634 50 0 JKAALO COc1cccc(-c2nc(CSc3nnc([C@@H](C)[NH+](C)C)n3-c3ccc(F)cc3)cs2)c1 ZINC000009639144 555348580 /nfs/dbraw/zinc/34/85/80/555348580.db2.gz OGVBUSWUXZBIHG-OAHLLOKOSA-N 1 2 469.611 5.453 50 0 JKAALO Cc1ccc(NC(=O)NC(NC(=O)Nc2ccc(C)cc2)[NH2+]CCc2ccc(Cl)cc2)cc1 ZINC000013150303 555355443 /nfs/dbraw/zinc/35/54/43/555355443.db2.gz VUDDNOWGMDELMK-UHFFFAOYSA-N 1 2 465.985 5.016 50 0 JKAALO CC[N@H+](CCCNC(=O)Cc1ccc(NC(=O)N2CCCCc3ccccc32)cc1)c1cccc(C)c1 ZINC000009642857 555355587 /nfs/dbraw/zinc/35/55/87/555355587.db2.gz PYINXPANMRJBDB-UHFFFAOYSA-N 1 2 498.671 5.945 50 0 JKAALO CC[N@@H+](CCCNC(=O)Cc1ccc(NC(=O)N2CCCCc3ccccc32)cc1)c1cccc(C)c1 ZINC000009642857 555355590 /nfs/dbraw/zinc/35/55/90/555355590.db2.gz PYINXPANMRJBDB-UHFFFAOYSA-N 1 2 498.671 5.945 50 0 JKAALO COc1ccc(-n2c(SCC(=O)c3cc(C)n(C4CC4)c3C)nnc2[C@@H](C)[NH+]2CCCCC2)cc1 ZINC000009645723 555358243 /nfs/dbraw/zinc/35/82/43/555358243.db2.gz KDEFFOPHSBIOBJ-HXUWFJFHSA-N 1 2 493.677 5.551 50 0 JKAALO CCCCOc1ccc(S(=O)(=O)Nc2ccc(Nc3nc(N(CC)CC)cc(C)[nH+]3)cc2)cc1 ZINC000009572510 555369254 /nfs/dbraw/zinc/36/92/54/555369254.db2.gz CESZRFHWAOYSDR-UHFFFAOYSA-N 1 2 483.638 5.355 50 0 JKAALO CCNc1cc(C)[nH+]c(Nc2ccc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc2)n1 ZINC000009572445 555369309 /nfs/dbraw/zinc/36/93/09/555369309.db2.gz ROBXJIKKMNMBOW-UHFFFAOYSA-N 1 2 459.575 5.428 50 0 JKAALO CCN(CC)c1cc(C)[nH+]c(Nc2ccc(NS(=O)(=O)c3cc(C(C)C)ccc3C)cc2)n1 ZINC000009572521 555369350 /nfs/dbraw/zinc/36/93/50/555369350.db2.gz XIEQSTHXOVZLQR-UHFFFAOYSA-N 1 2 467.639 5.607 50 0 JKAALO CCOc1ccc(C(=O)Nc2ccc(Nc3nc(N(CC)CC)cc(C)[nH+]3)cc2)cc1OCC ZINC000009573397 555370052 /nfs/dbraw/zinc/37/00/52/555370052.db2.gz GGAAKZXCSBHACI-UHFFFAOYSA-N 1 2 463.582 5.425 50 0 JKAALO CCN(CC)c1cc(C)[nH+]c(Nc2ccc(NC(=O)c3ccccc3Br)cc2)n1 ZINC000009573405 555370164 /nfs/dbraw/zinc/37/01/64/555370164.db2.gz OGOGGYSSCWMPAK-UHFFFAOYSA-N 1 2 454.372 5.390 50 0 JKAALO O=C(c1cc(-c2ccccc2)nc2ccc(Br)cc21)N1CC[NH+](Cc2cccs2)CC1 ZINC000013320577 555375710 /nfs/dbraw/zinc/37/57/10/555375710.db2.gz SIYHZHYUIOSNSB-UHFFFAOYSA-N 1 2 492.442 5.684 50 0 JKAALO COc1cc(OC)c(NC(=O)Nc2ccc(CCc3[nH]c4ccccc4[nH+]3)cc2)cc1Cl ZINC000013348092 555378201 /nfs/dbraw/zinc/37/82/01/555378201.db2.gz MAWOYDYJBQIDLX-UHFFFAOYSA-N 1 2 450.926 5.663 50 0 JKAALO CCOC(=O)c1oc2ccccc2c1CSc1nnc([C@@H](CC)[NH+](C)C)n1Cc1ccccc1 ZINC000009671815 555392332 /nfs/dbraw/zinc/39/23/32/555392332.db2.gz HHMKZGXFIFUHLJ-OAQYLSRUSA-N 1 2 478.618 5.554 50 0 JKAALO COc1ccc(-c2nn(-c3ccccc3)cc2C[N@H+](C)CC(=O)Nc2c(C)cccc2C)cc1 ZINC000009672099 555393167 /nfs/dbraw/zinc/39/31/67/555393167.db2.gz OJZTUGOWGRMLTR-UHFFFAOYSA-N 1 2 454.574 5.235 50 0 JKAALO COc1ccc(-c2nn(-c3ccccc3)cc2C[N@@H+](C)CC(=O)Nc2c(C)cccc2C)cc1 ZINC000009672099 555393172 /nfs/dbraw/zinc/39/31/72/555393172.db2.gz OJZTUGOWGRMLTR-UHFFFAOYSA-N 1 2 454.574 5.235 50 0 JKAALO CC[C@@H](c1nnc(SCc2ccc(Br)cc2F)n1Cc1ccccc1)[NH+](C)C ZINC000009584986 555394233 /nfs/dbraw/zinc/39/42/33/555394233.db2.gz XBEHEVAVDVPRIM-IBGZPJMESA-N 1 2 463.420 5.533 50 0 JKAALO Cc1ccc(C(=O)[C@H]2[C@H](c3ccc(Cl)cc3Cl)[N@H+](C)C[C@H]2C(=O)c2ccc(C)cc2)cc1 ZINC000013399248 555395476 /nfs/dbraw/zinc/39/54/76/555395476.db2.gz INDKDCSHSMWSOF-GPXOXTDOSA-N 1 2 466.408 6.595 50 0 JKAALO Cc1ccc(C(=O)[C@H]2[C@H](c3ccc(Cl)cc3Cl)[N@@H+](C)C[C@H]2C(=O)c2ccc(C)cc2)cc1 ZINC000013399248 555395481 /nfs/dbraw/zinc/39/54/81/555395481.db2.gz INDKDCSHSMWSOF-GPXOXTDOSA-N 1 2 466.408 6.595 50 0 JKAALO Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)CCC(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)cc12 ZINC000009597984 555415505 /nfs/dbraw/zinc/41/55/05/555415505.db2.gz OMNAHEDYYMJSNN-GREBRCKQSA-N 1 2 450.627 5.193 50 0 JKAALO Cc1ccc(NC(=O)CCC(=O)Nc2ccc3[nH+]c(N4C[C@H](C)C[C@H](C)C4)cc(C)c3c2)cc1F ZINC000009598358 555415974 /nfs/dbraw/zinc/41/59/74/555415974.db2.gz OUNJORSUPGGNTG-HDICACEKSA-N 1 2 476.596 5.830 50 0 JKAALO Cc1cc(N2C[C@H](C)C[C@@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)NCCC3=CCCCC3)cc12 ZINC000009598348 555415992 /nfs/dbraw/zinc/41/59/92/555415992.db2.gz BLNXSNFTFZMYBN-NHCUHLMSSA-N 1 2 476.665 5.751 50 0 JKAALO Cc1cc(N2C[C@H](C)C[C@@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)N(C)C3CCCCC3)cc12 ZINC000009598383 555416002 /nfs/dbraw/zinc/41/60/02/555416002.db2.gz PNEPCRVVEVUSIK-WOJBJXKFSA-N 1 2 464.654 5.535 50 0 JKAALO Cc1cc(N2C[C@@H](C)C[C@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)NC3CCCCC3)cc12 ZINC000009598355 555416036 /nfs/dbraw/zinc/41/60/36/555416036.db2.gz AMBMHFKUWPZUDM-OALUTQOASA-N 1 2 450.627 5.193 50 0 JKAALO CCOc1ccccc1NC(=O)CCC(=O)Nc1ccc2[nH+]c(N3C[C@@H](C)C[C@H](C)C3)cc(C)c2c1 ZINC000009598465 555416470 /nfs/dbraw/zinc/41/64/70/555416470.db2.gz YJKAFXUIKPMQKM-PMACEKPBSA-N 1 2 488.632 5.782 50 0 JKAALO Cc1cc(N2C[C@@H](C)C[C@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)N3CCCCCC3)cc12 ZINC000009598392 555416531 /nfs/dbraw/zinc/41/65/31/555416531.db2.gz ONEPRRMMWJNECK-PMACEKPBSA-N 1 2 450.627 5.147 50 0 JKAALO CC[N@H+](CCCNC(=O)CSc1c2cc(Cl)ccc2nc2c1CCCC2)c1cccc(C)c1 ZINC000009693740 555422809 /nfs/dbraw/zinc/42/28/09/555422809.db2.gz VASLBRBZVGIFNR-UHFFFAOYSA-N 1 2 482.093 6.200 50 0 JKAALO CC[N@@H+](CCCNC(=O)CSc1c2cc(Cl)ccc2nc2c1CCCC2)c1cccc(C)c1 ZINC000009693740 555422812 /nfs/dbraw/zinc/42/28/12/555422812.db2.gz VASLBRBZVGIFNR-UHFFFAOYSA-N 1 2 482.093 6.200 50 0 JKAALO Cc1ccccc1NC(=O)Cc1nc(CSc2[nH+]cnc3c2cnn3-c2ccccc2)cs1 ZINC000009698362 555425524 /nfs/dbraw/zinc/42/55/24/555425524.db2.gz NZYUZSIXUZAMKY-UHFFFAOYSA-N 1 2 472.599 5.054 50 0 JKAALO O=C(CSc1ccc(-c2ccc(-n3cc[nH+]c3)cc2)nn1)Nc1ccccc1C(F)(F)F ZINC000009712889 555437819 /nfs/dbraw/zinc/43/78/19/555437819.db2.gz DMCTUTNLBXQYMZ-UHFFFAOYSA-N 1 2 455.465 5.079 50 0 JKAALO CCCCn1c(SCC(=O)N(Cc2ccccc2)Cc2ccccc2)nnc1[C@H](CC)[NH+](C)C ZINC000009613246 555448517 /nfs/dbraw/zinc/44/85/17/555448517.db2.gz PRUFAIMAYPOHMS-DEOSSOPVSA-N 1 2 479.694 5.412 50 0 JKAALO C[C@H](c1nnc(SCc2nnc(-c3cc4c(s3)CCCC4)o2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000009716490 555449686 /nfs/dbraw/zinc/44/96/86/555449686.db2.gz VGFBMFDSAGCPJT-CQSZACIVSA-N 1 2 484.626 5.312 50 0 JKAALO COc1ccc(-n2c(SCC(=O)c3c[nH]c4ccccc43)nnc2[C@@H](C)[NH+]2CCCCC2)cc1 ZINC000009616582 555453826 /nfs/dbraw/zinc/45/38/26/555453826.db2.gz AGEOEWCWQJARJS-GOSISDBHSA-N 1 2 475.618 5.279 50 0 JKAALO COc1ccc(-n2c(SCC(=O)c3c[nH]c4ccccc43)nnc2[C@H](C)[NH+]2CCCCC2)cc1 ZINC000009616578 555453905 /nfs/dbraw/zinc/45/39/05/555453905.db2.gz AGEOEWCWQJARJS-SFHVURJKSA-N 1 2 475.618 5.279 50 0 JKAALO C[C@@H](Sc1nnc([C@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1)c1nnc(-c2cccs2)o1 ZINC000009729200 555463898 /nfs/dbraw/zinc/46/38/98/555463898.db2.gz YYHHPFBWSDYEKG-JKSUJKDBSA-N 1 2 484.626 5.918 50 0 JKAALO C[C@@H](c1nnc(SCC(=O)N[C@H]2CCCc3ccccc32)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000009729421 555464144 /nfs/dbraw/zinc/46/41/44/555464144.db2.gz NWLWQQCGWZXLEL-CYFREDJKSA-N 1 2 493.652 5.239 50 0 JKAALO C[C@H](c1nnc(SCC(=O)N[C@H]2CCCc3ccccc32)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000009729424 555464297 /nfs/dbraw/zinc/46/42/97/555464297.db2.gz NWLWQQCGWZXLEL-DVECYGJZSA-N 1 2 493.652 5.239 50 0 JKAALO O=C(C[NH+]1CCC(C(=O)Nc2ccccc2)CC1)Nc1ccccc1SCc1ccccc1 ZINC000009730297 555465297 /nfs/dbraw/zinc/46/52/97/555465297.db2.gz NMAQXHZNAIBWLE-UHFFFAOYSA-N 1 2 459.615 5.268 50 0 JKAALO CCc1cccc(NC(=S)N(CCC[NH+]2CCOCC2)[C@@H](C)c2cc3cccc(OC)c3o2)c1 ZINC000013543490 555489449 /nfs/dbraw/zinc/48/94/49/555489449.db2.gz OOESLWXGLWKSKM-FQEVSTJZSA-N 1 2 481.662 5.486 50 0 JKAALO COc1ccc(Cl)cc1C[NH+]1CCN(c2cc(C(C)C)nc3c(-c4ccccc4)cnn32)CC1 ZINC000013556892 555494055 /nfs/dbraw/zinc/49/40/55/555494055.db2.gz HXDDMSNYYFHNBC-UHFFFAOYSA-N 1 2 476.024 5.504 50 0 JKAALO COc1ccc(-n2c(SCC(=O)Nc3cc(C)cc(C)c3)nnc2[C@H](C)[NH+]2CCCCC2)cc1 ZINC000009781547 555501943 /nfs/dbraw/zinc/50/19/43/555501943.db2.gz WRUJBLWONCMWPK-FQEVSTJZSA-N 1 2 479.650 5.170 50 0 JKAALO Cc1nc(-c2ccccc2)sc1C(=O)N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000019835158 555506759 /nfs/dbraw/zinc/50/67/59/555506759.db2.gz ULWSAEPJYSENSI-UHFFFAOYSA-N 1 2 451.595 5.646 50 0 JKAALO Cc1ccc2nc(-c3ccc(NC(=O)CN4CC[NH+](C/C=C/c5ccccc5)CC4)cc3)sc2c1 ZINC000019842927 555509458 /nfs/dbraw/zinc/50/94/58/555509458.db2.gz FUPQSZPNIQFDNS-VMPITWQZSA-N 1 2 482.653 5.541 50 0 JKAALO C[C@H](c1nnc(S[C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)n1-c1ccc(F)cc1)[NH+](C)C ZINC000009790702 555509723 /nfs/dbraw/zinc/50/97/23/555509723.db2.gz OJWVIMSNCTUTNS-MOPGFXCFSA-N 1 2 489.620 5.815 50 0 JKAALO N=C1N(Cc2ccccc2Cl)c2ccccc2[N@H+]1CC(=O)c1ccc(-c2ccccc2)cc1 ZINC000019855201 555512490 /nfs/dbraw/zinc/51/24/90/555512490.db2.gz MRKQKMHZWRVWQN-UHFFFAOYSA-N 1 2 451.957 6.174 50 0 JKAALO N=C1N(Cc2ccccc2Cl)c2ccccc2[N@@H+]1CC(=O)c1ccc(-c2ccccc2)cc1 ZINC000019855201 555512494 /nfs/dbraw/zinc/51/24/94/555512494.db2.gz MRKQKMHZWRVWQN-UHFFFAOYSA-N 1 2 451.957 6.174 50 0 JKAALO CC(C)(C)c1cc(CCC(=O)Nc2c3ccccc3[nH+]c3c2CCCC3)cc(C(C)(C)C)c1O ZINC000013576404 555515289 /nfs/dbraw/zinc/51/52/89/555515289.db2.gz RHLGOYXKJSSVAB-UHFFFAOYSA-N 1 2 458.646 6.986 50 0 JKAALO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cc5ccccc5cc4OC)cc3n2)cc1 ZINC000009805854 555518016 /nfs/dbraw/zinc/51/80/16/555518016.db2.gz CAWDQZJJLASBFG-UHFFFAOYSA-N 1 2 479.584 5.989 50 0 JKAALO c1ccc(Cn2c3ncnc(NCC[NH+]4CCOCC4)c3c(-c3ccccc3)c2-c2ccccc2)cc1 ZINC000019874671 555524329 /nfs/dbraw/zinc/52/43/29/555524329.db2.gz KVFBUAFQTFBTRR-UHFFFAOYSA-N 1 2 489.623 5.558 50 0 JKAALO Cc1cc(C)c(N2CC[NH+](C[C@H](O)COc3ccc(C(=O)c4ccc(Cl)cc4)cc3)CC2)c(C)c1 ZINC000019879928 555525302 /nfs/dbraw/zinc/52/53/02/555525302.db2.gz GDWCODCVQCZQAA-SANMLTNESA-N 1 2 493.047 5.058 50 0 JKAALO CCC[N@@H+]1CCc2c(sc3nc(SCC(=O)c4ccccc4)n(-c4ccccc4)c(=O)c32)C1 ZINC000013601583 555530053 /nfs/dbraw/zinc/53/00/53/555530053.db2.gz WSFMXFAMSCDFBG-UHFFFAOYSA-N 1 2 475.639 5.190 50 0 JKAALO CCC[N@H+]1CCc2c(sc3nc(SCC(=O)c4ccccc4)n(-c4ccccc4)c(=O)c32)C1 ZINC000013601583 555530055 /nfs/dbraw/zinc/53/00/55/555530055.db2.gz WSFMXFAMSCDFBG-UHFFFAOYSA-N 1 2 475.639 5.190 50 0 JKAALO CC[N@H+](CCCNc1nc2cc(OC)c(OC)cc2c2nc(-c3ccccc3)nn21)c1cccc(C)c1 ZINC000009831143 555532474 /nfs/dbraw/zinc/53/24/74/555532474.db2.gz SKKFAFQKXHUJBA-UHFFFAOYSA-N 1 2 496.615 5.599 50 0 JKAALO CC[N@@H+](CCCNc1nc2cc(OC)c(OC)cc2c2nc(-c3ccccc3)nn21)c1cccc(C)c1 ZINC000009831143 555532478 /nfs/dbraw/zinc/53/24/78/555532478.db2.gz SKKFAFQKXHUJBA-UHFFFAOYSA-N 1 2 496.615 5.599 50 0 JKAALO Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)N1CC[NH+](Cc3ccccc3)CC1)CCCC2 ZINC000019907646 555536185 /nfs/dbraw/zinc/53/61/85/555536185.db2.gz FOOIRZIGTMQJQL-UHFFFAOYSA-N 1 2 473.642 5.146 50 0 JKAALO Cc1nc(N2CC[NH+](Cc3ccccc3)CC2)nc2c1C(=O)C[C@@H](c1ccc(C(C)C)cc1)C2 ZINC000019921530 555539761 /nfs/dbraw/zinc/53/97/61/555539761.db2.gz HNEASRCXELXWAY-VWLOTQADSA-N 1 2 454.618 5.143 50 0 JKAALO O=C(c1cc(-c2cccs2)nc2onc(-c3ccccc3)c21)N1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000013641239 555547507 /nfs/dbraw/zinc/54/75/07/555547507.db2.gz FCXOXFIRKRQWIT-UHFFFAOYSA-N 1 2 498.583 5.715 50 0 JKAALO Cc1sc(NC(=O)c2ccco2)c([C@H](c2ccc(C(F)(F)F)cc2)[NH+]2CCOCC2)c1C ZINC000019938408 555556117 /nfs/dbraw/zinc/55/61/17/555556117.db2.gz SJSWGQRIFVLPOI-FQEVSTJZSA-N 1 2 464.509 5.651 50 0 JKAALO O=S(=O)(c1ccc(Cl)c2ccccc21)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019942834 555561255 /nfs/dbraw/zinc/56/12/55/555561255.db2.gz SPIXWLUITTYCFV-UHFFFAOYSA-N 1 2 477.029 5.589 50 0 JKAALO C[C@@H](c1nnc(SCc2ncc(-c3ccccc3)o2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000009952090 555564914 /nfs/dbraw/zinc/56/49/14/555564914.db2.gz ZNICIJFUIPPPHG-SFHVURJKSA-N 1 2 463.582 5.901 50 0 JKAALO CC[N@H+](CCCNC(=O)CCCn1nc(-c2ccccc2)c2cc(Cl)ccc21)c1cccc(C)c1 ZINC000009969964 555567337 /nfs/dbraw/zinc/56/73/37/555567337.db2.gz QLVLWTUTIQJTJI-UHFFFAOYSA-N 1 2 489.063 6.478 50 0 JKAALO CC[N@@H+](CCCNC(=O)CCCn1nc(-c2ccccc2)c2cc(Cl)ccc21)c1cccc(C)c1 ZINC000009969964 555567342 /nfs/dbraw/zinc/56/73/42/555567342.db2.gz QLVLWTUTIQJTJI-UHFFFAOYSA-N 1 2 489.063 6.478 50 0 JKAALO C[C@H](Nc1nc(N2CCN(c3ccccc3)CC2)[nH+]c2ccccc21)C12CC3CC(CC(C3)C1)C2 ZINC000009971889 555570520 /nfs/dbraw/zinc/57/05/20/555570520.db2.gz WQXSTMHWNQLRAN-JZNYMIQASA-N 1 2 467.661 5.973 50 0 JKAALO Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)N1CC[NH+](Cc3ccccc3)CC1)CC[C@H](C)C2 ZINC000019989122 555576201 /nfs/dbraw/zinc/57/62/01/555576201.db2.gz OUOFSQIHHBBXMR-FQEVSTJZSA-N 1 2 487.669 5.392 50 0 JKAALO O=c1nc(CSc2[nH+]cnc3c2cnn3-c2ccccc2)[nH]c2scc(-c3ccccc3)c21 ZINC000009981784 555581891 /nfs/dbraw/zinc/58/18/91/555581891.db2.gz OATMSJGLEQASFB-UHFFFAOYSA-N 1 2 468.567 5.073 50 0 JKAALO C[N@@H+]1CCc2nc3sc(C(=O)Nc4nc5ccccc5s4)c(N)c3c(-c3cccs3)c2C1 ZINC000013739237 555606776 /nfs/dbraw/zinc/60/67/76/555606776.db2.gz LIJFSODYQRNIGG-UHFFFAOYSA-N 1 2 477.640 5.457 50 0 JKAALO C[N@H+]1CCc2nc3sc(C(=O)Nc4nc5ccccc5s4)c(N)c3c(-c3cccs3)c2C1 ZINC000013739237 555606779 /nfs/dbraw/zinc/60/67/79/555606779.db2.gz LIJFSODYQRNIGG-UHFFFAOYSA-N 1 2 477.640 5.457 50 0 JKAALO COc1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CC[N@@H+]2CC(=O)Nc2ccc(Cl)cc2Cl)cc1OC ZINC000013777129 555617159 /nfs/dbraw/zinc/61/71/59/555617159.db2.gz ULABSGKNSQAIOJ-PISWEHOVSA-N 1 2 493.431 5.317 50 0 JKAALO COc1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CC[N@H+]2CC(=O)Nc2ccc(Cl)cc2Cl)cc1OC ZINC000013777129 555617160 /nfs/dbraw/zinc/61/71/60/555617160.db2.gz ULABSGKNSQAIOJ-PISWEHOVSA-N 1 2 493.431 5.317 50 0 JKAALO C[C@H]1S[C@]2(c3ccccc3N(C[N@@H+]3CCc4ccccc4C3)C2=O)N(c2ccc(Cl)cc2)C1=O ZINC000020058378 555621881 /nfs/dbraw/zinc/62/18/81/555621881.db2.gz VHRMQLYIASVYPF-CLYVBNDRSA-N 1 2 490.028 5.024 50 0 JKAALO C[C@H]1S[C@]2(c3ccccc3N(C[N@H+]3CCc4ccccc4C3)C2=O)N(c2ccc(Cl)cc2)C1=O ZINC000020058378 555621884 /nfs/dbraw/zinc/62/18/84/555621884.db2.gz VHRMQLYIASVYPF-CLYVBNDRSA-N 1 2 490.028 5.024 50 0 JKAALO Clc1ccc(-n2nnnc2[C@@H](c2ccccc2)[NH+](Cc2ccccc2)Cc2ccccc2)cc1 ZINC000020057999 555621911 /nfs/dbraw/zinc/62/19/11/555621911.db2.gz YLRZZDHERGRQIW-HHHXNRCGSA-N 1 2 465.988 6.108 50 0 JKAALO Oc1cc2ccccc2cc1-c1nc2c3c4c(sc3ncn2n1)C[N@H+](Cc1ccccc1)CC4 ZINC000020066047 555625638 /nfs/dbraw/zinc/62/56/38/555625638.db2.gz IXWGIFFBSBSRSD-UHFFFAOYSA-N 1 2 463.566 5.423 50 0 JKAALO Oc1cc2ccccc2cc1-c1nc2c3c4c(sc3ncn2n1)C[N@@H+](Cc1ccccc1)CC4 ZINC000020066047 555625641 /nfs/dbraw/zinc/62/56/41/555625641.db2.gz IXWGIFFBSBSRSD-UHFFFAOYSA-N 1 2 463.566 5.423 50 0 JKAALO COc1cccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2ccccc2F)N2NC=NC2=[NH+]3)c1OC ZINC000013811024 555626879 /nfs/dbraw/zinc/62/68/79/555626879.db2.gz ZTZGLBDKDPCNGV-UKILVPOCSA-N 1 2 490.922 5.301 50 0 JKAALO COc1c2c(cc3c1[C@@H](CC(=O)c1cc(C(C)(C)C)cc4c1CCC4(C)C)[N@H+](C)CC3)OCO2 ZINC000020111974 555649308 /nfs/dbraw/zinc/64/93/08/555649308.db2.gz WXYFVBJAJSSMPP-JOCHJYFZSA-N 1 2 463.618 5.747 50 0 biogenic JKAALO COc1c2c(cc3c1[C@@H](CC(=O)c1cc(C(C)(C)C)cc4c1CCC4(C)C)[N@@H+](C)CC3)OCO2 ZINC000020111974 555649311 /nfs/dbraw/zinc/64/93/11/555649311.db2.gz WXYFVBJAJSSMPP-JOCHJYFZSA-N 1 2 463.618 5.747 50 0 biogenic JKAALO O=C(c1cc2c(s1)n(-c1ccccc1)nc2C(F)(F)F)N1CC[NH+](Cc2cccs2)CC1 ZINC000013961201 555665523 /nfs/dbraw/zinc/66/55/23/555665523.db2.gz OAIPJNCRQJKSQR-UHFFFAOYSA-N 1 2 476.549 5.125 50 0 JKAALO O=C(Nc1ccccc1C(=O)NCCCn1cc[nH+]c1)c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000010313260 555678853 /nfs/dbraw/zinc/67/88/53/555678853.db2.gz HKLHIAWQIMQHHB-UHFFFAOYSA-N 1 2 483.355 5.522 50 0 JKAALO CC(C)(C)c1cc(CCC(=O)NC2CC[NH+](CC(=O)Nc3ccccc3)CC2)cc(C(C)(C)C)c1O ZINC000014075794 555679825 /nfs/dbraw/zinc/67/98/25/555679825.db2.gz AFSWIGKQFFJBCF-UHFFFAOYSA-N 1 2 493.692 5.139 50 0 JKAALO Cc1ccc2nc(-c3ccccc3)c(C[NH+]3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)n2c1 ZINC000014075446 555679851 /nfs/dbraw/zinc/67/98/51/555679851.db2.gz WKXORQKKTLCEPR-UHFFFAOYSA-N 1 2 485.941 5.699 50 0 JKAALO Cc1ccc(C2=C(Cl)/C(=C\C[NH+]3CCOCC3)[C@H](c3ccccc3)c3ccccc3O2)cc1 ZINC000020171507 555680722 /nfs/dbraw/zinc/68/07/22/555680722.db2.gz TXANAMIQWJXMDT-SUAMDDGLSA-N 1 2 458.001 6.386 50 0 JKAALO Cc1ccc(C2=C(Cl)/C(=C\C[NH+]3CCOCC3)[C@@H](c3ccccc3)c3ccccc3O2)cc1 ZINC000020171506 555680759 /nfs/dbraw/zinc/68/07/59/555680759.db2.gz TXANAMIQWJXMDT-MFCBUNOESA-N 1 2 458.001 6.386 50 0 JKAALO Cc1ccc(Cl)cc1N1CC[NH+]([C@H](c2nnc(-c3ccccc3)o2)c2cccc(Cl)c2)CC1 ZINC000020178203 555683705 /nfs/dbraw/zinc/68/37/05/555683705.db2.gz SRJHLVJICYJXAL-DEOSSOPVSA-N 1 2 479.411 6.263 50 0 JKAALO Cc1ccc(Cl)cc1N1CC[NH+]([C@@H](c2nnc(-c3ccccc3Cl)o2)c2ccc(F)cc2)CC1 ZINC000020178271 555683857 /nfs/dbraw/zinc/68/38/57/555683857.db2.gz BCNLVSJQTFWDJU-XMMPIXPASA-N 1 2 497.401 6.403 50 0 JKAALO Cc1ccc(Cl)cc1N1CCN(C(=S)Nc2ccc3[nH+]c(N4CCCC4)cc(C)c3c2)CC1 ZINC000020183134 555689896 /nfs/dbraw/zinc/68/98/96/555689896.db2.gz XAWWZJKYHLOKHQ-UHFFFAOYSA-N 1 2 480.081 5.624 50 0 JKAALO Fc1ccc(-c2cc3ncnc(NC[C@@H](c4ccc(F)cc4)[NH+]4CCOCC4)c3s2)cc1 ZINC000014141186 555706295 /nfs/dbraw/zinc/70/62/95/555706295.db2.gz IJQQIGVACHTYSK-NRFANRHFSA-N 1 2 452.530 5.122 50 0 JKAALO CCOc1ccc(-c2nc(CN3CC[NH+](Cc4cc(=O)oc5ccc(CC)cc45)CC3)c(C)o2)cc1 ZINC000020213212 555707182 /nfs/dbraw/zinc/70/71/82/555707182.db2.gz UAHSKCCZEBCPEO-UHFFFAOYSA-N 1 2 487.600 5.035 50 0 JKAALO Cc1cc2c3c(c1)C(C)(C)CC1(CCCCCC1)N3C(=O)[C@@]21[NH2+]CCc2c3ccccc3[nH]c21 ZINC000014162405 555716507 /nfs/dbraw/zinc/71/65/07/555716507.db2.gz KCTCKOKFTBTJBQ-SSEXGKCCSA-N 1 2 453.630 5.987 50 0 JKAALO CC1CC[NH+](Cc2csc(NC(=O)c3cc(Br)c(Br)s3)n2)CC1 ZINC000014170392 555721900 /nfs/dbraw/zinc/72/19/00/555721900.db2.gz BMEGRONLXFLGGX-UHFFFAOYSA-N 1 2 479.263 5.214 50 0 JKAALO CC[C@]1(c2cccc(Cl)c2)NC(=O)N(C[N@@H+]2CCc3sccc3[C@@H]2c2ccccc2)C1=O ZINC000014202056 555733567 /nfs/dbraw/zinc/73/35/67/555733567.db2.gz VAAPGGDHJRGIFX-WIOPSUGQSA-N 1 2 466.006 5.164 50 0 JKAALO CC[C@]1(c2cccc(Cl)c2)NC(=O)N(C[N@H+]2CCc3sccc3[C@@H]2c2ccccc2)C1=O ZINC000014202056 555733570 /nfs/dbraw/zinc/73/35/70/555733570.db2.gz VAAPGGDHJRGIFX-WIOPSUGQSA-N 1 2 466.006 5.164 50 0 JKAALO Cc1cc(Br)ccc1NC(=O)C[N@@H+](C)Cc1ccc(C(=O)Nc2ccccc2)cc1 ZINC000011011224 555752833 /nfs/dbraw/zinc/75/28/33/555752833.db2.gz CASNJKGEMDBERB-UHFFFAOYSA-N 1 2 466.379 5.080 50 0 JKAALO Cc1cc(Br)ccc1NC(=O)C[N@H+](C)Cc1ccc(C(=O)Nc2ccccc2)cc1 ZINC000011011224 555752836 /nfs/dbraw/zinc/75/28/36/555752836.db2.gz CASNJKGEMDBERB-UHFFFAOYSA-N 1 2 466.379 5.080 50 0 JKAALO C[N@@H+]1CCc2c(sc3nc(SCc4ccccc4)n(-c4ccc(Cl)cc4)c(=O)c23)C1 ZINC000020292220 555761913 /nfs/dbraw/zinc/76/19/13/555761913.db2.gz QNZUUBVNIQUJOD-UHFFFAOYSA-N 1 2 454.020 5.381 50 0 JKAALO C[N@H+]1CCc2c(sc3nc(SCc4ccccc4)n(-c4ccc(Cl)cc4)c(=O)c23)C1 ZINC000020292220 555761917 /nfs/dbraw/zinc/76/19/17/555761917.db2.gz QNZUUBVNIQUJOD-UHFFFAOYSA-N 1 2 454.020 5.381 50 0 JKAALO CC[C@H](C)c1ccccc1NC(=O)CSc1nnc([C@@H](C)[NH+]2CCCCC2)n1-c1ccccc1 ZINC000011214632 555767023 /nfs/dbraw/zinc/76/70/23/555767023.db2.gz VPYBIUBJVGYNSC-LEWJYISDSA-N 1 2 477.678 6.059 50 0 JKAALO CC[C@@H](C)c1ccccc1NC(=O)CSc1nnc([C@H](C)[NH+]2CCCCC2)n1-c1ccccc1 ZINC000011214651 555767190 /nfs/dbraw/zinc/76/71/90/555767190.db2.gz VPYBIUBJVGYNSC-RTWAWAEBSA-N 1 2 477.678 6.059 50 0 JKAALO CCc1ccc(-c2noc(CSc3nnc([C@@H](C)[NH+]4CCCCC4)n3-c3ccccc3)n2)cc1 ZINC000011216413 555767358 /nfs/dbraw/zinc/76/73/58/555767358.db2.gz GRMIAPWNCPVUPI-LJQANCHMSA-N 1 2 474.634 5.719 50 0 JKAALO Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccc(C[NH+]3CCOCC3)cc2)c1Cl ZINC000020352802 555780665 /nfs/dbraw/zinc/78/06/65/555780665.db2.gz UNDLANICFUHNMD-UHFFFAOYSA-N 1 2 457.785 5.113 50 0 JKAALO CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000020356192 555785802 /nfs/dbraw/zinc/78/58/02/555785802.db2.gz JGHNNYZTIZARNS-UHFFFAOYSA-N 1 2 489.424 6.042 50 0 JKAALO CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000020356192 555785806 /nfs/dbraw/zinc/78/58/06/555785806.db2.gz JGHNNYZTIZARNS-UHFFFAOYSA-N 1 2 489.424 6.042 50 0 JKAALO O=[P@](c1ccccc1)([C@@H](c1ccc(Br)cc1)[NH+]1CCCCC1)N1CCCCC1 ZINC000020530041 555796014 /nfs/dbraw/zinc/79/60/14/555796014.db2.gz JTEKCZDZHMSEAY-NEKDWFFYSA-N 1 2 461.384 6.023 50 0 JKAALO O=C(C[NH+](CC(=O)Nc1cccc2ccccc21)C1CCCCCCC1)Nc1cccc2ccccc21 ZINC000014358754 555797768 /nfs/dbraw/zinc/79/77/68/555797768.db2.gz PLLSWTIPJBZSOH-UHFFFAOYSA-N 1 2 493.651 6.985 50 0 JKAALO CCN(CC)c1ccc(C(=O)Nc2ccc3[nH+]c(Nc4cccc(C(F)(F)F)c4)cc(C)c3c2)cc1 ZINC000020532821 555803519 /nfs/dbraw/zinc/80/35/19/555803519.db2.gz NSXUEZGMVOVIBH-UHFFFAOYSA-N 1 2 492.545 7.404 50 0 JKAALO COc1ccc(Nc2cc(C)c3cc(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3[nH+]2)cc1 ZINC000020532789 555803529 /nfs/dbraw/zinc/80/35/29/555803529.db2.gz QDERMABLYKPPGS-UHFFFAOYSA-N 1 2 473.529 5.574 50 0 JKAALO COc1cc(C(=O)Nc2ccc3[nH+]c(Nc4cccc(Cl)c4)cc(C)c3c2)cc(OC)c1OC ZINC000020532859 555803834 /nfs/dbraw/zinc/80/38/34/555803834.db2.gz XGMBYGVZBSBJSA-UHFFFAOYSA-N 1 2 477.948 6.218 50 0 JKAALO CCOc1ccc(C(=O)Nc2ccc3[nH+]c(Nc4cccc(C(F)(F)F)c4)cc(C)c3c2)cc1 ZINC000020532838 555803943 /nfs/dbraw/zinc/80/39/43/555803943.db2.gz IAQSHSZIZJBCIC-UHFFFAOYSA-N 1 2 465.475 6.957 50 0 JKAALO CCOc1ccccc1C(=O)Nc1ccc2[nH+]c(Nc3cccc(C(F)(F)F)c3)cc(C)c2c1 ZINC000020532839 555803959 /nfs/dbraw/zinc/80/39/59/555803959.db2.gz IPPXFJHUPOCYPA-UHFFFAOYSA-N 1 2 465.475 6.957 50 0 JKAALO COc1cccc(-n2c(C[N@H+](C)Cc3ccc(C)s3)nnc2SCc2cccc(Cl)c2)c1 ZINC000011782587 555813312 /nfs/dbraw/zinc/81/33/12/555813312.db2.gz DAEKGZMUAMOCPQ-UHFFFAOYSA-N 1 2 485.078 6.224 50 0 JKAALO COc1cccc(-n2c(C[N@@H+](C)Cc3ccc(C)s3)nnc2SCc2cccc(Cl)c2)c1 ZINC000011782587 555813314 /nfs/dbraw/zinc/81/33/14/555813314.db2.gz DAEKGZMUAMOCPQ-UHFFFAOYSA-N 1 2 485.078 6.224 50 0 JKAALO CC[N@H+](CCCNC(=O)c1ccc(NC(=O)N2CCSc3ncccc32)cc1)c1cccc(C)c1 ZINC000020565087 555819488 /nfs/dbraw/zinc/81/94/88/555819488.db2.gz JBPPKNHVDCUSHJ-UHFFFAOYSA-N 1 2 489.645 5.181 50 0 JKAALO CC[N@@H+](CCCNC(=O)c1ccc(NC(=O)N2CCSc3ncccc32)cc1)c1cccc(C)c1 ZINC000020565087 555819491 /nfs/dbraw/zinc/81/94/91/555819491.db2.gz JBPPKNHVDCUSHJ-UHFFFAOYSA-N 1 2 489.645 5.181 50 0 JKAALO CC(C)Oc1cccc(-c2nc3c4c5c(sc4ncn3n2)C[N@H+](Cc2ccccc2)CC5)c1 ZINC000020566123 555820153 /nfs/dbraw/zinc/82/01/53/555820153.db2.gz GARUJBSLPKUFBX-UHFFFAOYSA-N 1 2 455.587 5.352 50 0 JKAALO CC(C)Oc1cccc(-c2nc3c4c5c(sc4ncn3n2)C[N@@H+](Cc2ccccc2)CC5)c1 ZINC000020566123 555820155 /nfs/dbraw/zinc/82/01/55/555820155.db2.gz GARUJBSLPKUFBX-UHFFFAOYSA-N 1 2 455.587 5.352 50 0 JKAALO CN(Cc1cc2ccccc2s1)C(=O)[C@@H]1C[C@@H](Sc2nccn2C)C[N@@H+]1Cc1ccsc1 ZINC000011789222 555823889 /nfs/dbraw/zinc/82/38/89/555823889.db2.gz SNBZNICEPUVHAL-RTWAWAEBSA-N 1 2 482.700 5.090 50 0 JKAALO CN(Cc1cc2ccccc2s1)C(=O)[C@@H]1C[C@@H](Sc2nccn2C)C[N@H+]1Cc1ccsc1 ZINC000011789222 555823892 /nfs/dbraw/zinc/82/38/92/555823892.db2.gz SNBZNICEPUVHAL-RTWAWAEBSA-N 1 2 482.700 5.090 50 0 JKAALO Cc1cc2nc(N(CCC[NH+]3CCOCC3)C(=O)c3cc(Cl)sc3Cl)sc2c(C)c1 ZINC000020589430 555837354 /nfs/dbraw/zinc/83/73/54/555837354.db2.gz HAKIZVCDAKEUDO-UHFFFAOYSA-N 1 2 484.474 5.651 50 0 JKAALO CCc1ccc2nc(N(CCC[NH+]3CCOCC3)C(=O)c3cc(Cl)sc3Cl)sc2c1 ZINC000020588108 555837531 /nfs/dbraw/zinc/83/75/31/555837531.db2.gz DIQHHQRSCBDYSB-UHFFFAOYSA-N 1 2 484.474 5.596 50 0 JKAALO Cc1ccc(Nc2cc(Nc3ccc(NS(=O)(=O)c4cccc(F)c4)cc3)[nH+]c(C)n2)cc1 ZINC000021794947 555856316 /nfs/dbraw/zinc/85/63/16/555856316.db2.gz QPDLFRAPDVFFGF-UHFFFAOYSA-N 1 2 463.538 5.521 50 0 JKAALO Cc1ccc(Nc2cc(Nc3ccc(NS(=O)(=O)c4cccc(F)c4)cc3)nc(C)[nH+]2)cc1 ZINC000021794947 555856318 /nfs/dbraw/zinc/85/63/18/555856318.db2.gz QPDLFRAPDVFFGF-UHFFFAOYSA-N 1 2 463.538 5.521 50 0 JKAALO Cc1nc(Nc2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)cc(N2CCOCC2)[nH+]1 ZINC000021795597 555856388 /nfs/dbraw/zinc/85/63/88/555856388.db2.gz RKOILFLSEYFSFL-UHFFFAOYSA-N 1 2 472.471 5.028 50 0 JKAALO Cc1nc([C@@H](C)[NH2+]Cc2cc3cc4c(cc3n(Cc3cccc(C(F)(F)F)c3)c2=O)CCC4)cs1 ZINC000011910911 555858758 /nfs/dbraw/zinc/85/87/58/555858758.db2.gz PLMGGKAPHUXPTC-MRXNPFEDSA-N 1 2 497.586 6.173 50 0 JKAALO COc1ccc(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccc(Cl)c2)c(OC)c1C ZINC000022023303 555863101 /nfs/dbraw/zinc/86/31/01/555863101.db2.gz KTJHCBQIWBTQIG-SANMLTNESA-N 1 2 467.993 5.831 50 0 JKAALO COc1ccc(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccc(Cl)c2)c(OC)c1C ZINC000022023303 555863106 /nfs/dbraw/zinc/86/31/06/555863106.db2.gz KTJHCBQIWBTQIG-SANMLTNESA-N 1 2 467.993 5.831 50 0 JKAALO COc1ccc(-c2nc(CSc3[nH+]cnc4c3cnn4-c3ccccc3)cs2)cc1OC ZINC000015088218 555875506 /nfs/dbraw/zinc/87/55/06/555875506.db2.gz UDEFZHJDEBERCT-UHFFFAOYSA-N 1 2 461.572 5.249 50 0 JKAALO C[C@@H](NC(=O)CSc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)c1ccc(-c2ccccc2)cc1 ZINC000012134982 555913047 /nfs/dbraw/zinc/91/30/47/555913047.db2.gz PHTBXBBNLVLDAG-JOCHJYFZSA-N 1 2 497.668 5.500 50 0 JKAALO CCc1ccc(-c2noc(CSc3nnc(C[NH+]4CCCCC4)n3Cc3ccccc3)n2)cc1 ZINC000012136127 555913782 /nfs/dbraw/zinc/91/37/82/555913782.db2.gz NKKWLVITEYSKES-UHFFFAOYSA-N 1 2 474.634 5.217 50 0 JKAALO CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nnc(C[NH+]2CCCCC2)n1Cc1ccccc1 ZINC000012136275 555913879 /nfs/dbraw/zinc/91/38/79/555913879.db2.gz AVURNHNYHMXCAU-UHFFFAOYSA-N 1 2 491.705 5.232 50 0 JKAALO COc1ccc(C[N@H+](C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)cc1C ZINC000012152451 555926463 /nfs/dbraw/zinc/92/64/63/555926463.db2.gz IJWNLGQEAPZACT-UHFFFAOYSA-N 1 2 480.037 5.557 50 0 JKAALO COc1ccc(C[N@@H+](C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)cc1C ZINC000012152451 555926467 /nfs/dbraw/zinc/92/64/67/555926467.db2.gz IJWNLGQEAPZACT-UHFFFAOYSA-N 1 2 480.037 5.557 50 0 JKAALO Cc1cc(C)c(S(=O)(=O)Nc2ccc(Nc3cc(N4CCCCC4)[nH+]c(C)n3)cc2)cc1C ZINC000015671349 555928240 /nfs/dbraw/zinc/92/82/40/555928240.db2.gz VLPMLPDOKKFNBN-UHFFFAOYSA-N 1 2 465.623 5.245 50 0 JKAALO Cc1ccc(Nc2cc(Nc3ccc(NS(=O)(=O)c4cccc(C)c4)cc3)[nH+]c(C)n2)cc1 ZINC000015671357 555928331 /nfs/dbraw/zinc/92/83/31/555928331.db2.gz KNQORUUPKDJUPV-UHFFFAOYSA-N 1 2 459.575 5.690 50 0 JKAALO Cc1ccc(Nc2cc(Nc3ccc(NS(=O)(=O)c4cccc(C)c4)cc3)nc(C)[nH+]2)cc1 ZINC000015671357 555928334 /nfs/dbraw/zinc/92/83/34/555928334.db2.gz KNQORUUPKDJUPV-UHFFFAOYSA-N 1 2 459.575 5.690 50 0 JKAALO Cc1ccc(Nc2cc(Nc3ccc(NS(=O)(=O)c4ccccc4F)cc3)[nH+]c(C)n2)cc1 ZINC000015671359 555928551 /nfs/dbraw/zinc/92/85/51/555928551.db2.gz ZBWWRAZLBIFOOL-UHFFFAOYSA-N 1 2 463.538 5.521 50 0 JKAALO CCC[C@@H](C)C(=O)N1CC[NH+](C[C@H](OCc2cccc(OC)c2)c2ccc(Cl)cc2)CC1 ZINC000022647193 555940340 /nfs/dbraw/zinc/94/03/40/555940340.db2.gz MYSOUNUCOOZAHY-NLFFAJNJSA-N 1 2 459.030 5.187 50 0 JKAALO CCC[C@@H](C)C(=O)N1CC[NH+](C[C@H](OCc2cccc(Cl)c2)c2cccc(OC)c2)CC1 ZINC000022648682 555940355 /nfs/dbraw/zinc/94/03/55/555940355.db2.gz REGVDJMXRRZPHT-NLFFAJNJSA-N 1 2 459.030 5.187 50 0 JKAALO CCC(CC)C(=O)N1CC[NH+](C[C@@H](OCc2cccc(OC)c2)c2ccc(Cl)cc2)CC1 ZINC000022647931 555940447 /nfs/dbraw/zinc/94/04/47/555940447.db2.gz MWAOAXJONSOLDC-RUZDIDTESA-N 1 2 459.030 5.187 50 0 JKAALO CCC[C@H](C)C(=O)N1CC[NH+](C[C@H](OCc2cccc(Cl)c2)c2cccc(OC)c2)CC1 ZINC000022648686 555940474 /nfs/dbraw/zinc/94/04/74/555940474.db2.gz REGVDJMXRRZPHT-CPJSRVTESA-N 1 2 459.030 5.187 50 0 JKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)NC3CCCCC3)CC2)c2ccc(Cl)cc2)c1 ZINC000022649565 555940682 /nfs/dbraw/zinc/94/06/82/555940682.db2.gz IEPHPLGMMSOJJB-SANMLTNESA-N 1 2 470.057 5.566 50 0 JKAALO CC(C)(C)CC(=O)N1CC[NH+](C[C@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000022654417 555940764 /nfs/dbraw/zinc/94/07/64/555940764.db2.gz DMPFSPHSMMQXFP-QHCPKHFHSA-N 1 2 464.984 5.457 50 0 JKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)C3CCCCC3)CC2)c2ccc(Cl)cc2)c1 ZINC000022654596 555940818 /nfs/dbraw/zinc/94/08/18/555940818.db2.gz YMQAQUZMDTYBND-SANMLTNESA-N 1 2 471.041 5.331 50 0 JKAALO O=C(C[N@H+]1Cc2ccccc2O[C@H](c2ccsc2)C1)N1CCCC[C@@H]1c1nc2cc(F)ccc2[nH]1 ZINC000012242009 555945584 /nfs/dbraw/zinc/94/55/84/555945584.db2.gz ACQBQMCFXOWWJF-NOZRDPDXSA-N 1 2 490.604 5.453 50 0 JKAALO O=C(C[N@@H+]1Cc2ccccc2O[C@H](c2ccsc2)C1)N1CCCC[C@@H]1c1nc2cc(F)ccc2[nH]1 ZINC000012242009 555945587 /nfs/dbraw/zinc/94/55/87/555945587.db2.gz ACQBQMCFXOWWJF-NOZRDPDXSA-N 1 2 490.604 5.453 50 0 JKAALO C[C@H](Sc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1 ZINC000022835877 555956340 /nfs/dbraw/zinc/95/63/40/555956340.db2.gz JDYWOWWLTASPOG-FQEVSTJZSA-N 1 2 471.630 5.195 50 0 JKAALO C[C@@H](Sc1nnc(C[NH+]2CCCC2)n1Cc1ccccc1)C(=O)Nc1ccc(C(C)(C)C)cc1 ZINC000022859960 555962386 /nfs/dbraw/zinc/96/23/86/555962386.db2.gz SHRUGGONFDECCM-HXUWFJFHSA-N 1 2 477.678 5.339 50 0 JKAALO C[NH+]1CCN([C@@H](CNc2nc(-c3cccnc3)nc3sc4c(c32)CCCC4)c2cccs2)CC1 ZINC000022917274 555970987 /nfs/dbraw/zinc/97/09/87/555970987.db2.gz OOUVXDFITDFQRT-FQEVSTJZSA-N 1 2 490.702 5.094 50 0 JKAALO Cc1cc(C)c(S(=O)(=O)N(Cc2cc(C[NH+]3CCOCC3)cs2)c2ccc(F)cc2)c(C)c1 ZINC000015730239 555972236 /nfs/dbraw/zinc/97/22/36/555972236.db2.gz HMUIWMMJKSUNTO-UHFFFAOYSA-N 1 2 488.650 5.040 50 0 JKAALO Cc1ccc(S(=O)(=O)N(Cc2cc(C[NH+]3CCOCC3)cs2)c2ccc(Cl)cc2)cc1C ZINC000015730232 555972313 /nfs/dbraw/zinc/97/23/13/555972313.db2.gz SNGZAHIDORGRIB-UHFFFAOYSA-N 1 2 491.078 5.246 50 0 JKAALO O[C@@H](COc1ccc2oc3ccccc3c2c1)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022924955 555977280 /nfs/dbraw/zinc/97/72/80/555977280.db2.gz FEZUOGZGLNJDFT-AREMUKBSSA-N 1 2 492.619 5.733 50 0 JKAALO C[C@H](c1nc(-c2ccccc2)no1)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022927249 555978294 /nfs/dbraw/zinc/97/82/94/555978294.db2.gz VMQVYERRYFSIJE-LJQANCHMSA-N 1 2 460.528 5.483 50 0 JKAALO CCN1CC[NH+]([C@H](c2oc3ccccc3c2NC(=O)c2cccs2)c2ccc(C)cc2)CC1 ZINC000022938247 555991503 /nfs/dbraw/zinc/99/15/03/555991503.db2.gz WGMXPGZVVDZXST-VWLOTQADSA-N 1 2 459.615 5.782 50 0 JKAALO CCn1c2ccccc2c2cc([P@](=[NH+]c3cccc4ccccc43)(N3CCCC3)C(C)(C)C)ccc21 ZINC000012524699 555993715 /nfs/dbraw/zinc/99/37/15/555993715.db2.gz UCACOGGHZFVBFP-BHVANESWSA-N 1 2 493.635 8.935 50 0 JKAALO C[N@H+](CC(=O)N1N=C(c2ccc3ccccc3c2)C[C@@H]1c1ccccc1)Cc1ccc(Cl)cc1 ZINC000012529084 555998162 /nfs/dbraw/zinc/99/81/62/555998162.db2.gz OYQLQDYVIFPCKD-MUUNZHRXSA-N 1 2 468.000 6.303 50 0 JKAALO C[N@@H+](CC(=O)N1N=C(c2ccc3ccccc3c2)C[C@@H]1c1ccccc1)Cc1ccc(Cl)cc1 ZINC000012529084 555998165 /nfs/dbraw/zinc/99/81/65/555998165.db2.gz OYQLQDYVIFPCKD-MUUNZHRXSA-N 1 2 468.000 6.303 50 0 JKAALO CSc1ccc(C[N@H+](C)CC(=O)N2N=C(c3ccc4ccccc4c3)C[C@H]2c2ccccc2)cc1 ZINC000012532459 556002844 /nfs/dbraw/zinc/00/28/44/556002844.db2.gz GLVNPTQBEKZSGM-LJAQVGFWSA-N 1 2 479.649 6.371 50 0 JKAALO CSc1ccc(C[N@@H+](C)CC(=O)N2N=C(c3ccc4ccccc4c3)C[C@H]2c2ccccc2)cc1 ZINC000012532459 556002850 /nfs/dbraw/zinc/00/28/50/556002850.db2.gz GLVNPTQBEKZSGM-LJAQVGFWSA-N 1 2 479.649 6.371 50 0 JKAALO Cc1oc(-c2ccc(C(=O)NC3CCCCCC3)cc2)nc1C[NH+]1CCN(c2ccccc2)CC1 ZINC000015785905 556005202 /nfs/dbraw/zinc/00/52/02/556005202.db2.gz XUMJGHQKFJVJPK-UHFFFAOYSA-N 1 2 472.633 5.425 50 0 JKAALO O=C(CSc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)c1cc(Cl)sc1Cl ZINC000012534826 556006958 /nfs/dbraw/zinc/00/69/58/556006958.db2.gz BFXBERRJNFXTLF-UHFFFAOYSA-N 1 2 453.420 5.206 50 0 JKAALO O=C(NCc1ccccc1Cn1cc[nH+]c1)c1ccccc1CSc1nc2ccccc2o1 ZINC000012535489 556008309 /nfs/dbraw/zinc/00/83/09/556008309.db2.gz FBTVVWQRMGQJTI-UHFFFAOYSA-N 1 2 454.555 5.295 50 0 JKAALO COc1ccc(Cl)cc1C[NH+]1CCN(c2cc(C)nc3c(-c4ccccc4Cl)cnn32)CC1 ZINC000023114955 556011536 /nfs/dbraw/zinc/01/15/36/556011536.db2.gz BHZGREAYBXFGJG-UHFFFAOYSA-N 1 2 482.415 5.342 50 0 JKAALO Brc1ccc([C@H](c2nnc(-c3ccccc3)o2)[N@H+]2CC=C(c3ccccc3)CC2)cc1 ZINC000015830604 556016748 /nfs/dbraw/zinc/01/67/48/556016748.db2.gz IIXUPDRGUXMULX-XMMPIXPASA-N 1 2 472.386 6.378 50 0 JKAALO Brc1ccc([C@H](c2nnc(-c3ccccc3)o2)[N@@H+]2CC=C(c3ccccc3)CC2)cc1 ZINC000015830604 556016750 /nfs/dbraw/zinc/01/67/50/556016750.db2.gz IIXUPDRGUXMULX-XMMPIXPASA-N 1 2 472.386 6.378 50 0 JKAALO O=C(C[NH+]1CCN(c2ccccc2O)CC1)N1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccccc1 ZINC000012546716 556022831 /nfs/dbraw/zinc/02/28/31/556022831.db2.gz SPLKWUCTFQQGLI-LJAQVGFWSA-N 1 2 490.607 5.045 50 0 JKAALO NC(=O)c1c(NC(=O)c2ccccc2Oc2ccccc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153798 556024764 /nfs/dbraw/zinc/02/47/64/556024764.db2.gz JLFPKPNDGNHEBU-UHFFFAOYSA-N 1 2 483.593 5.450 50 0 JKAALO NC(=O)c1c(NC(=O)c2ccccc2Oc2ccccc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153798 556024768 /nfs/dbraw/zinc/02/47/68/556024768.db2.gz JLFPKPNDGNHEBU-UHFFFAOYSA-N 1 2 483.593 5.450 50 0 JKAALO CCOC(=O)c1c(NC(=O)c2ccc3c(c2)CCCC3)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153890 556024824 /nfs/dbraw/zinc/02/48/24/556024824.db2.gz OZUJZRUVCWZKCZ-UHFFFAOYSA-N 1 2 474.626 5.614 50 0 JKAALO CCOC(=O)c1c(NC(=O)c2ccc3c(c2)CCCC3)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153890 556024827 /nfs/dbraw/zinc/02/48/27/556024827.db2.gz OZUJZRUVCWZKCZ-UHFFFAOYSA-N 1 2 474.626 5.614 50 0 JKAALO NC(=O)c1c(NC(=O)c2cccc(Oc3ccccc3)c2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153797 556024878 /nfs/dbraw/zinc/02/48/78/556024878.db2.gz CQUFGOPLOWIAHY-UHFFFAOYSA-N 1 2 483.593 5.450 50 0 JKAALO NC(=O)c1c(NC(=O)c2cccc(Oc3ccccc3)c2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153797 556024881 /nfs/dbraw/zinc/02/48/81/556024881.db2.gz CQUFGOPLOWIAHY-UHFFFAOYSA-N 1 2 483.593 5.450 50 0 JKAALO NC(=O)c1c(NC(=O)C(c2ccccc2)c2ccccc2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000023153825 556024931 /nfs/dbraw/zinc/02/49/31/556024931.db2.gz LWSOZGGJSVRXEU-UHFFFAOYSA-N 1 2 481.621 5.176 50 0 JKAALO NC(=O)c1c(NC(=O)C(c2ccccc2)c2ccccc2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000023153825 556024933 /nfs/dbraw/zinc/02/49/33/556024933.db2.gz LWSOZGGJSVRXEU-UHFFFAOYSA-N 1 2 481.621 5.176 50 0 JKAALO Cc1nc2n(n1)C(=O)C([C@H](c1ccc(Br)cc1)[NH+]1CCC(Cc3ccccc3)CC1)S2 ZINC000023157021 556025547 /nfs/dbraw/zinc/02/55/47/556025547.db2.gz QZBCRTCEKDULDB-NRFANRHFSA-N 1 2 497.462 5.611 50 0 JKAALO Cc1ccc(-c2cnc(-c3ccccc3C(=O)NCc3ccccc3C[NH+]3CCOCC3)o2)cc1 ZINC000023179292 556027297 /nfs/dbraw/zinc/02/72/97/556027297.db2.gz GPPQGLXHDXDSCS-UHFFFAOYSA-N 1 2 467.569 5.079 50 0 JKAALO Cc1ccc(-c2noc(CSc3nnc(C[NH+]4CCCCC4)n3-c3ccc(F)cc3)n2)cc1F ZINC000012549361 556029284 /nfs/dbraw/zinc/02/92/84/556029284.db2.gz PQAAGNLIZZWNBC-UHFFFAOYSA-N 1 2 482.560 5.182 50 0 JKAALO CC(=O)N(c1nc(CN2CC[NH+](Cc3nc4ccccc4s3)CC2)cs1)c1ccc(F)cc1F ZINC000023249258 556035137 /nfs/dbraw/zinc/03/51/37/556035137.db2.gz OSLQJWUOWRDCHC-UHFFFAOYSA-N 1 2 499.612 5.033 50 0 JKAALO Cc1ccc2[nH]c(CCc3cccc(NC(=O)c4cc(-c5ccccc5)nc5ccccc54)c3)[nH+]c2c1 ZINC000015863602 556038141 /nfs/dbraw/zinc/03/81/41/556038141.db2.gz UDJGGYNCWCAYIW-UHFFFAOYSA-N 1 2 482.587 7.124 50 0 JKAALO Cc1ccc2[nH+]c(CCc3cccc(NC(=O)c4cc(-c5ccccc5)nc5ccccc54)c3)[nH]c2c1 ZINC000015863602 556038143 /nfs/dbraw/zinc/03/81/43/556038143.db2.gz UDJGGYNCWCAYIW-UHFFFAOYSA-N 1 2 482.587 7.124 50 0 JKAALO O=C(NCCc1ccc(F)cc1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023324643 556041043 /nfs/dbraw/zinc/04/10/43/556041043.db2.gz XBRIMPSLXUGLKI-VWLOTQADSA-N 1 2 451.973 5.138 50 0 JKAALO O=C(NCCc1ccccc1F)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023326015 556041403 /nfs/dbraw/zinc/04/14/03/556041403.db2.gz ZTVZBKGHMHHUAY-VWLOTQADSA-N 1 2 451.973 5.138 50 0 JKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)NCc3ccccc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023327381 556041740 /nfs/dbraw/zinc/04/17/40/556041740.db2.gz HQVNHUNEUHJHNW-MHZLTWQESA-N 1 2 478.036 5.434 50 0 JKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)NCc3ccccc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023327383 556041747 /nfs/dbraw/zinc/04/17/47/556041747.db2.gz HQVNHUNEUHJHNW-HHHXNRCGSA-N 1 2 478.036 5.434 50 0 JKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3ccc(C)cc3)CC2)OCc2ccc(C)cc2)c1 ZINC000023330097 556042303 /nfs/dbraw/zinc/04/23/03/556042303.db2.gz XIDFWVFULIBPKS-NDEPHWFRSA-N 1 2 458.602 5.028 50 0 JKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3cccc(C)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000023330177 556042323 /nfs/dbraw/zinc/04/23/23/556042323.db2.gz SJPUPCGWCNGNSE-MHZLTWQESA-N 1 2 463.021 5.673 50 0 JKAALO O=C(COc1ccc(Cl)cc1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023329798 556042326 /nfs/dbraw/zinc/04/23/26/556042326.db2.gz HBNDIBQLEVWFSO-VWLOTQADSA-N 1 2 455.385 5.306 50 0 JKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3ccc(F)cc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023331528 556042705 /nfs/dbraw/zinc/04/27/05/556042705.db2.gz VOMRIUSRRZNVBG-SANMLTNESA-N 1 2 466.984 5.503 50 0 JKAALO O=C(c1ccccc1)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023334802 556044367 /nfs/dbraw/zinc/04/43/67/556044367.db2.gz HOIKFINJFIDGQS-RUZDIDTESA-N 1 2 470.947 5.334 50 0 JKAALO COc1cccc(CC(=O)N2CC[NH+](C[C@H](OCc3cccc(C)c3)c3ccc(Cl)cc3)CC2)c1 ZINC000023335323 556044652 /nfs/dbraw/zinc/04/46/52/556044652.db2.gz NQAPTEBJNBDGEA-NDEPHWFRSA-N 1 2 493.047 5.302 50 0 JKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3ccc(C)cc3)CC2)OCc2cccc(Cl)c2)c1 ZINC000023335391 556044893 /nfs/dbraw/zinc/04/48/93/556044893.db2.gz IQNIYERMDIRKTH-MHZLTWQESA-N 1 2 479.020 5.373 50 0 JKAALO COc1ccccc1C(=O)N1CC[NH+](C[C@@H](OCc2cccc(C)c2)c2ccc(Cl)cc2)CC1 ZINC000023335434 556044935 /nfs/dbraw/zinc/04/49/35/556044935.db2.gz VJPOYKMZVSIXKD-HHHXNRCGSA-N 1 2 479.020 5.373 50 0 JKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3ccc(Cl)nc3)CC2)c2ccc(Cl)cc2)c1 ZINC000023335513 556044982 /nfs/dbraw/zinc/04/49/82/556044982.db2.gz LNIGEDJXQQQBDQ-DEOSSOPVSA-N 1 2 484.427 5.413 50 0 JKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)c3ccccc3Cl)CC2)OCc2ccc(C)cc2)c1 ZINC000023335654 556045206 /nfs/dbraw/zinc/04/52/06/556045206.db2.gz WWJQPKJTCPNPLB-HHHXNRCGSA-N 1 2 479.020 5.373 50 0 JKAALO O=C(c1ccco1)N1CC[NH+](C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000023335827 556045373 /nfs/dbraw/zinc/04/53/73/556045373.db2.gz GZZAZWWJTAPCGY-HSZRJFAPSA-N 1 2 492.925 5.668 50 0 JKAALO COc1ccccc1NC(=O)N1CC[NH+](C[C@@H](OCc2cccc(C)c2)c2ccc(Cl)cc2)CC1 ZINC000023336057 556045830 /nfs/dbraw/zinc/04/58/30/556045830.db2.gz GTVDRWZDVKJDQV-HHHXNRCGSA-N 1 2 494.035 5.765 50 0 JKAALO CC[C@@H](C(=O)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Br)cc2)CC1)c1ccccc1 ZINC000023336340 556046176 /nfs/dbraw/zinc/04/61/76/556046176.db2.gz NWCRGSVHHTVQJS-FTJBHMTQSA-N 1 2 477.446 5.877 50 0 JKAALO CC[C@H](C(=O)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Br)cc2)CC1)c1ccccc1 ZINC000023336343 556046215 /nfs/dbraw/zinc/04/62/15/556046215.db2.gz NWCRGSVHHTVQJS-IZZNHLLZSA-N 1 2 477.446 5.877 50 0 JKAALO O=C(c1cc(C(F)(F)F)ccc1F)N1CC[NH+](CCOC(c2ccccc2)c2ccccc2)CC1 ZINC000023336455 556046578 /nfs/dbraw/zinc/04/65/78/556046578.db2.gz KJXWQZKNJRQJDK-UHFFFAOYSA-N 1 2 486.509 5.409 50 0 JKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3cc(F)ccc3F)CC2)c2ccc(Cl)cc2)c1 ZINC000023336639 556046830 /nfs/dbraw/zinc/04/68/30/556046830.db2.gz MHGZBGWQIXHXNE-SANMLTNESA-N 1 2 484.974 5.643 50 0 JKAALO O=C(c1ccc(Cl)cc1Cl)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023336636 556046874 /nfs/dbraw/zinc/04/68/74/556046874.db2.gz FABQYSWZWPVAIL-HSZRJFAPSA-N 1 2 459.804 6.194 50 0 JKAALO Cc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3cccc(F)c3F)CC2)c2ccc(Cl)cc2)c1 ZINC000023336701 556046898 /nfs/dbraw/zinc/04/68/98/556046898.db2.gz FFWHHLUEUHWALS-VWLOTQADSA-N 1 2 484.974 5.643 50 0 JKAALO COc1ccc(N2C(=O)CC[C@H](C(=O)Nc3ccc(-n4cc[nH+]c4)cc3)[C@@H]2c2ccccc2OC)cc1 ZINC000012558961 556048919 /nfs/dbraw/zinc/04/89/19/556048919.db2.gz QYIJVGJMSCKFPB-LSYYVWMOSA-N 1 2 496.567 5.013 50 0 JKAALO CCN(CC)[P@](/C=C1/N(C)c2ccccc2C1(C)C)(=[NH+]c1ccc(C)cc1C)c1ccccc1 ZINC000012559320 556050012 /nfs/dbraw/zinc/05/00/12/556050012.db2.gz VDMNKZXYFIRGIS-VCKMYJDWSA-N 1 2 471.629 7.987 50 0 JKAALO CCn1c(CCc2cccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)c2)[nH+]c2ccccc21 ZINC000015870468 556050114 /nfs/dbraw/zinc/05/01/14/556050114.db2.gz GRZPFACIIULKMW-UHFFFAOYSA-N 1 2 457.958 5.435 50 0 JKAALO CCCn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2cc(Cl)ccc2OC)cc1 ZINC000015870763 556050857 /nfs/dbraw/zinc/05/08/57/556050857.db2.gz FYMXYSYSXQYQQF-UHFFFAOYSA-N 1 2 484.021 5.694 50 0 JKAALO CCCn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2ccc(CC(C)C)cc2)cc1 ZINC000015870767 556050888 /nfs/dbraw/zinc/05/08/88/556050888.db2.gz PZUMUBOIIXFORQ-UHFFFAOYSA-N 1 2 475.658 6.231 50 0 JKAALO CCCn1c(CCc2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)[nH+]c2ccccc21 ZINC000015870754 556051016 /nfs/dbraw/zinc/05/10/16/556051016.db2.gz UFVVLKJWYCDYMY-UHFFFAOYSA-N 1 2 471.985 5.825 50 0 JKAALO Cc1cccc(C(=O)N2CC[NH+](C[C@@H](OCc3c(F)cccc3F)c3ccc(Cl)cc3)CC2)c1 ZINC000023425308 556053141 /nfs/dbraw/zinc/05/31/41/556053141.db2.gz NDUVGLXCVZGNSC-AREMUKBSSA-N 1 2 484.974 5.643 50 0 JKAALO Cc1cccc(CO[C@H](C[NH+]2CCN(C(=O)Nc3cc(F)ccc3F)CC2)c2ccc(Cl)cc2)c1 ZINC000023425709 556053491 /nfs/dbraw/zinc/05/34/91/556053491.db2.gz OQCPEDPBKWIUJS-AREMUKBSSA-N 1 2 499.989 6.034 50 0 JKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)Nc3ccccc3F)CC2)OCc2cccc(Cl)c2)c1 ZINC000023425843 556053597 /nfs/dbraw/zinc/05/35/97/556053597.db2.gz NYYZRUUROHKOBN-AREMUKBSSA-N 1 2 497.998 5.595 50 0 JKAALO Cc1cccc(NC(=O)N2CC[NH+](CCO[C@H](c3ccccc3)c3cccc(C(F)(F)F)c3)CC2)c1 ZINC000023426963 556053937 /nfs/dbraw/zinc/05/39/37/556053937.db2.gz SMTVXKKRMOHUIX-AREMUKBSSA-N 1 2 497.561 5.970 50 0 JKAALO COc1cccc(CO[C@@H](C[NH+]2CCN(C(=O)c3cccc(Cl)c3)CC2)c2ccc(Cl)cc2)c1 ZINC000023427928 556054359 /nfs/dbraw/zinc/05/43/59/556054359.db2.gz GBMUXQDNQHZILW-SANMLTNESA-N 1 2 499.438 5.718 50 0 JKAALO O=C(c1cccc(F)c1)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023428169 556054680 /nfs/dbraw/zinc/05/46/80/556054680.db2.gz CTPZTQLANZBNLT-RUZDIDTESA-N 1 2 488.937 5.473 50 0 JKAALO O=C(c1ccccc1C(F)(F)F)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000023429726 556055183 /nfs/dbraw/zinc/05/51/83/556055183.db2.gz NWTUFQHQFUMARC-QHCPKHFHSA-N 1 2 458.911 5.906 50 0 JKAALO COc1cccc(CO[C@H](C[NH+]2CCN(C(=O)c3sccc3C)CC2)c2ccc(Cl)cc2)c1 ZINC000023432037 556056195 /nfs/dbraw/zinc/05/61/95/556056195.db2.gz LQFDXDWNCCARQK-XMMPIXPASA-N 1 2 485.049 5.434 50 0 JKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3sccc3C)CC2)OCc2cccc(Cl)c2)c1 ZINC000023433273 556056860 /nfs/dbraw/zinc/05/68/60/556056860.db2.gz BENMVKDIYBPKAO-DEOSSOPVSA-N 1 2 485.049 5.434 50 0 JKAALO CC(C)c1ccc(S(=O)(=O)N2CC[NH+]([C@@H](c3ccccc3)c3ccc(F)cc3)CC2)cc1 ZINC000023435691 556058007 /nfs/dbraw/zinc/05/80/07/556058007.db2.gz ZZKHCMPNSMNFSW-SANMLTNESA-N 1 2 452.595 5.045 50 0 JKAALO Cc1ccsc1C(=O)N1CC[NH+](C[C@@H](OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1 ZINC000023438562 556059061 /nfs/dbraw/zinc/05/90/61/556059061.db2.gz QEDKSJMIBVRXCX-HSZRJFAPSA-N 1 2 491.003 5.704 50 0 JKAALO Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(C)cc1)N1c3ccccc3N(Cc3ccccc3)C1=[NH+]2 ZINC000015911177 556065141 /nfs/dbraw/zinc/06/51/41/556065141.db2.gz ZJVLWAXIRLJGMZ-SSEXGKCCSA-N 1 2 481.603 7.106 50 0 JKAALO CCCCOc1ccc(S(=O)(=O)N2CC[NH+](C3c4ccccc4CCc4ccccc43)CC2)cc1 ZINC000023455110 556068031 /nfs/dbraw/zinc/06/80/31/556068031.db2.gz BZKSUMWQVOKKRR-UHFFFAOYSA-N 1 2 490.669 5.060 50 0 JKAALO O=C(c1ccc(Cl)c(F)c1)N1CC[NH+](Cc2ccc(-c3noc(-c4ccccc4)n3)cc2)CC1 ZINC000023457564 556070040 /nfs/dbraw/zinc/07/00/40/556070040.db2.gz BCCJSVZKNQLAGV-UHFFFAOYSA-N 1 2 476.939 5.154 50 0 JKAALO O=C(NCCCn1ccc2ccccc21)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000012569466 556072085 /nfs/dbraw/zinc/07/20/85/556072085.db2.gz HPVLYVSGUXUTJE-UHFFFAOYSA-N 1 2 488.582 5.426 50 0 JKAALO COc1cccc([C@H](C[NH+]2CCN(C(=O)c3oc4ccccc4c3C)CC2)OCc2ccc(C)cc2)c1 ZINC000023461787 556072428 /nfs/dbraw/zinc/07/24/28/556072428.db2.gz NXKHWPQMGOSRCP-LJAQVGFWSA-N 1 2 498.623 5.774 50 0 JKAALO C[C@H](c1nc(=O)c2c(-c3ccccc3)csc2[nH]1)[NH+]1CCC(C(=O)Nc2ccccc2)CC1 ZINC000012582757 556080065 /nfs/dbraw/zinc/08/00/65/556080065.db2.gz YEXGZSSDHSOSDH-QGZVFWFLSA-N 1 2 458.587 5.063 50 0 JKAALO COc1ccc(NC(=O)c2c(NC(=O)C[NH+]3CCCCC3)sc3c2CC[C@H](C(C)(C)C)C3)cc1 ZINC000015946535 556082837 /nfs/dbraw/zinc/08/28/37/556082837.db2.gz UOOWGHVDECGBGK-SFHVURJKSA-N 1 2 483.678 5.584 50 0 JKAALO CCOc1ccc(NC(=O)c2c(NC(=O)C[NH+]3CCCC3)sc3c2CC[C@@H](C(C)(C)C)C3)cc1 ZINC000015946776 556083600 /nfs/dbraw/zinc/08/36/00/556083600.db2.gz ABUUMDJDWFQAMQ-GOSISDBHSA-N 1 2 483.678 5.584 50 0 JKAALO CCOc1ccc(NC(=O)c2c(NC(=O)C[NH+]3CCCCC3)sc3c2CC[C@H](C(C)(C)C)C3)cc1 ZINC000015946770 556083639 /nfs/dbraw/zinc/08/36/39/556083639.db2.gz YKDBHHNPDKPYMP-IBGZPJMESA-N 1 2 497.705 5.975 50 0 JKAALO Cc1nc2sc3c(c2c(N2CC[NH+](C(c4ccc(F)cc4)c4ccc(F)cc4)CC2)n1)CCCC3 ZINC000012586689 556083964 /nfs/dbraw/zinc/08/39/64/556083964.db2.gz JMEYGROYKGCGOS-UHFFFAOYSA-N 1 2 490.623 6.068 50 0 JKAALO CCCCn1c(SCc2nnc(-c3ccc(Br)cc3)o2)nnc1[C@@H](CC)[NH+](C)C ZINC000012589081 556085703 /nfs/dbraw/zinc/08/57/03/556085703.db2.gz LJKZHWHEIAKBJJ-MRXNPFEDSA-N 1 2 479.448 5.196 50 0 JKAALO Cc1ccc(-n2c(=O)c3ccccc3nc2SCc2cn3cc(Cl)ccc3[nH+]2)cc1Cl ZINC000012623950 556092368 /nfs/dbraw/zinc/09/23/68/556092368.db2.gz QFKUDRVJWZMQHK-UHFFFAOYSA-N 1 2 467.381 5.941 50 0 JKAALO COc1cccc2cc([C@H](C)N(CCC[NH+]3CCOCC3)C(=S)Nc3cc(C)ccc3C)oc21 ZINC000015961340 556092803 /nfs/dbraw/zinc/09/28/03/556092803.db2.gz RLFBQFQVLPPXHS-NRFANRHFSA-N 1 2 481.662 5.541 50 0 JKAALO C[C@@H](Sc1nnc([C@@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1F ZINC000012644191 556096790 /nfs/dbraw/zinc/09/67/90/556096790.db2.gz ZWZHFQLANNNVBF-CHWSQXEVSA-N 1 2 482.412 5.455 50 0 JKAALO C[C@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1F ZINC000012644211 556097169 /nfs/dbraw/zinc/09/71/69/556097169.db2.gz ZWZHFQLANNNVBF-STQMWFEESA-N 1 2 482.412 5.455 50 0 JKAALO O=C(c1ccc(CSc2ccc(Cl)cc2)cc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000015982240 556100443 /nfs/dbraw/zinc/10/04/43/556100443.db2.gz IPGKNACTLAUPJE-QPJJXVBHSA-N 1 2 463.046 6.104 50 0 JKAALO O=C(C[NH+]1CCN(c2ccc(O)cc2)CC1)N1N=C(c2ccc3ccccc3c2)C[C@@H]1c1ccccc1 ZINC000015982130 556100522 /nfs/dbraw/zinc/10/05/22/556100522.db2.gz UVQVYIGFFUUSPS-SSEXGKCCSA-N 1 2 490.607 5.045 50 0 JKAALO CCc1ccc(C(=O)Nc2cc(OC)c(OC)cc2Cc2[nH+]ccc3cc(OC)c(OC)cc32)cc1 ZINC000012661992 556101408 /nfs/dbraw/zinc/10/14/08/556101408.db2.gz WFRBSQHHMFVGHZ-UHFFFAOYSA-N 1 2 486.568 5.675 50 0 biogenic JKAALO Brc1ccc(-c2nnc(C[N@@H+]3CCCC[C@H]3c3nc4ccccc4s3)o2)cc1 ZINC000023982701 556110349 /nfs/dbraw/zinc/11/03/49/556110349.db2.gz LBMLEMZQWIYSKS-KRWDZBQOSA-N 1 2 455.381 5.836 50 0 JKAALO Brc1ccc(-c2nnc(C[N@H+]3CCCC[C@H]3c3nc4ccccc4s3)o2)cc1 ZINC000023982701 556110352 /nfs/dbraw/zinc/11/03/52/556110352.db2.gz LBMLEMZQWIYSKS-KRWDZBQOSA-N 1 2 455.381 5.836 50 0 JKAALO O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[N@@H+]1CCc2sccc2[C@@H]1c1cccs1 ZINC000012799224 556113973 /nfs/dbraw/zinc/11/39/73/556113973.db2.gz PHMQXRAVPWYVOC-NAKRPHOHSA-N 1 2 499.661 5.405 50 0 JKAALO O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[N@H+]1CCc2sccc2[C@@H]1c1cccs1 ZINC000012799224 556113976 /nfs/dbraw/zinc/11/39/76/556113976.db2.gz PHMQXRAVPWYVOC-NAKRPHOHSA-N 1 2 499.661 5.405 50 0 JKAALO CCc1sc(-c2nnc(CSc3nnc([C@H](CC)[NH+](C)C)n3Cc3ccccc3)o2)cc1C ZINC000023994988 556115116 /nfs/dbraw/zinc/11/51/16/556115116.db2.gz DKOGYZRPISJIKY-SFHVURJKSA-N 1 2 482.679 5.614 50 0 JKAALO Cc1cc(N2CCCCC2)nc(Nc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2)[nH+]1 ZINC000024023350 556116976 /nfs/dbraw/zinc/11/69/76/556116976.db2.gz WELXMOPDVGTCLZ-UHFFFAOYSA-N 1 2 455.484 5.790 50 0 JKAALO COc1ccc(NC(=O)[C@@H](C)Sc2nnc([C@@H](C)[NH+](C)C)n2-c2ccc(Cl)cc2)cc1Cl ZINC000024228511 556127600 /nfs/dbraw/zinc/12/76/00/556127600.db2.gz GFMMZBLDBPWIEE-ZIAGYGMSSA-N 1 2 494.448 5.325 50 0 JKAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1 ZINC000016261786 556131438 /nfs/dbraw/zinc/13/14/38/556131438.db2.gz ROWHBBRPQYQRMJ-INIZCTEOSA-N 1 2 461.793 5.631 50 0 JKAALO C[C@@H](c1nnc(SCc2coc(-c3ccc(F)cc3)n2)n1-c1ccc(F)cc1)[NH+]1CCCCC1 ZINC000024797159 556155957 /nfs/dbraw/zinc/15/59/57/556155957.db2.gz RUNXYPCRLHCQFQ-KRWDZBQOSA-N 1 2 481.572 6.040 50 0 JKAALO COc1ccc(-c2nc(C[N@@H+]3CCC[C@H]3c3ccc4c(c3)OCCCO4)cs2)c(OC)c1 ZINC000012948485 556159002 /nfs/dbraw/zinc/15/90/02/556159002.db2.gz PAJHLSGGORNHRL-NRFANRHFSA-N 1 2 452.576 5.326 50 0 JKAALO COc1ccc(-c2nc(C[N@H+]3CCC[C@H]3c3ccc4c(c3)OCCCO4)cs2)c(OC)c1 ZINC000012948485 556159005 /nfs/dbraw/zinc/15/90/05/556159005.db2.gz PAJHLSGGORNHRL-NRFANRHFSA-N 1 2 452.576 5.326 50 0 JKAALO C[C@H](c1nnc(SCC(=O)N2CC[C@@H](C)Sc3ccccc32)n1-c1ccc(F)cc1)[NH+](C)C ZINC000024876201 556161770 /nfs/dbraw/zinc/16/17/70/556161770.db2.gz UDFVTXOFEJFCFF-IAGOWNOFSA-N 1 2 485.654 5.039 50 0 JKAALO CC(=O)N(c1nc(C[NH+]2CCC(c3nc4ccccc4s3)CC2)cs1)c1c(C)cc(C)cc1C ZINC000024978403 556167413 /nfs/dbraw/zinc/16/74/13/556167413.db2.gz UQPGZCKSIYENDK-UHFFFAOYSA-N 1 2 490.698 6.742 50 0 JKAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](CC(=O)Nc1c(C)cccc1C(C)C)CC2 ZINC000012978560 556171197 /nfs/dbraw/zinc/17/11/97/556171197.db2.gz ILDORRQUBVTUOF-LJAQVGFWSA-N 1 2 458.602 5.722 50 0 JKAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](CC(=O)Nc1c(C)cccc1C(C)C)CC2 ZINC000012978560 556171200 /nfs/dbraw/zinc/17/12/00/556171200.db2.gz ILDORRQUBVTUOF-LJAQVGFWSA-N 1 2 458.602 5.722 50 0 JKAALO O=C(c1ccc(Cl)c(F)c1)N1CC[NH+](Cc2ccc(-c3noc(-c4cccs4)n3)cc2)CC1 ZINC000025141850 556180763 /nfs/dbraw/zinc/18/07/63/556180763.db2.gz WANPYOLJKWIOAM-UHFFFAOYSA-N 1 2 482.968 5.216 50 0 JKAALO CCOC(=O)c1c(NC(=O)c2cc(F)c(F)c(F)c2F)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000025140371 556180768 /nfs/dbraw/zinc/18/07/68/556180768.db2.gz VJQVTRALACTKSY-UHFFFAOYSA-N 1 2 492.494 5.292 50 0 JKAALO CCOC(=O)c1c(NC(=O)c2cc(F)c(F)c(F)c2F)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000025140371 556180769 /nfs/dbraw/zinc/18/07/69/556180769.db2.gz VJQVTRALACTKSY-UHFFFAOYSA-N 1 2 492.494 5.292 50 0 JKAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@H+](CC(=O)Nc1cc(Cl)ccc1C)CC2 ZINC000012987308 556181552 /nfs/dbraw/zinc/18/15/52/556181552.db2.gz LAMPFNIZWWQPKY-XMMPIXPASA-N 1 2 456.995 5.313 50 0 JKAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@@H+](CC(=O)Nc1cc(Cl)ccc1C)CC2 ZINC000012987308 556181556 /nfs/dbraw/zinc/18/15/56/556181556.db2.gz LAMPFNIZWWQPKY-XMMPIXPASA-N 1 2 456.995 5.313 50 0 JKAALO Cc1ccc([C@@H](c2ccccc2)[NH+]2CCN(S(=O)(=O)c3cccc4ccccc43)CC2)cc1 ZINC000025146906 556185576 /nfs/dbraw/zinc/18/55/76/556185576.db2.gz NTYRWJYGDPKVOH-MUUNZHRXSA-N 1 2 456.611 5.244 50 0 JKAALO Cc1ccc(NC(=O)Cn2c(C[NH+]3CCCCC3)nc3scc(-c4cccs4)c3c2=O)c(F)c1 ZINC000013002667 556195646 /nfs/dbraw/zinc/19/56/46/556195646.db2.gz UQOPOEROZGDUMO-UHFFFAOYSA-N 1 2 496.633 5.259 50 0 JKAALO Cc1cc(C)c(S(=O)(=O)Nc2ccc(Nc3nc(N4CCCCC4)cc(C)[nH+]3)cc2)c(C)c1 ZINC000016994308 556198632 /nfs/dbraw/zinc/19/86/32/556198632.db2.gz WNYFZJKDMFSDBK-UHFFFAOYSA-N 1 2 465.623 5.245 50 0 JKAALO COc1ccc(Cl)cc1C(=O)Nc1ccc(Nc2nc(N3CCCCC3)cc(C)[nH+]2)cc1 ZINC000017013246 556203105 /nfs/dbraw/zinc/20/31/05/556203105.db2.gz WTOFTCGNMSJJNJ-UHFFFAOYSA-N 1 2 451.958 5.433 50 0 JKAALO Cc1cc(N2CCCCC2)nc(Nc2ccc(NC(=O)c3ccccc3Br)cc2)[nH+]1 ZINC000017013532 556203474 /nfs/dbraw/zinc/20/34/74/556203474.db2.gz INVDOPGETKFXRN-UHFFFAOYSA-N 1 2 466.383 5.534 50 0 JKAALO Cc1cc(N(C)C)nc(Nc2ccc(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)cc2)[nH+]1 ZINC000017013797 556203818 /nfs/dbraw/zinc/20/38/18/556203818.db2.gz VAUOCIRJZDYMPZ-UHFFFAOYSA-N 1 2 475.574 5.188 50 0 JKAALO O=c1nc(C[NH+]2CCC(Cc3ccccc3)CC2)[nH]c2scc(-c3ccc(Cl)cc3)c21 ZINC000025390810 556212163 /nfs/dbraw/zinc/21/21/63/556212163.db2.gz CCAMZEKXHGDQNT-UHFFFAOYSA-N 1 2 450.007 5.760 50 0 JKAALO COc1ccc(OC)c(NC(=O)c2c3ccccc3nc3c2C[N@H+](Cc2ccccc2)CC3)c1 ZINC000025393279 556212710 /nfs/dbraw/zinc/21/27/10/556212710.db2.gz QCJUDCXBHNLLRT-UHFFFAOYSA-N 1 2 453.542 5.063 50 0 JKAALO COc1ccc(OC)c(NC(=O)c2c3ccccc3nc3c2C[N@@H+](Cc2ccccc2)CC3)c1 ZINC000025393279 556212715 /nfs/dbraw/zinc/21/27/15/556212715.db2.gz QCJUDCXBHNLLRT-UHFFFAOYSA-N 1 2 453.542 5.063 50 0 JKAALO CCn1c2ccccc2c2cc(NC(=O)[C@H](C)[NH+]3CCN(c4cccc(Cl)c4)CC3)ccc21 ZINC000013030192 556225021 /nfs/dbraw/zinc/22/50/21/556225021.db2.gz ATOFXPLDADOEIM-IBGZPJMESA-N 1 2 461.009 5.617 50 0 JKAALO Cc1sc2[nH]c(C[N@@H+]3CCC[C@@H]3c3ccc4c(c3)OCCO4)nc(=O)c2c1-c1ccc(C)cc1 ZINC000013031625 556228654 /nfs/dbraw/zinc/22/86/54/556228654.db2.gz SMECTHQUQAYBRH-HXUWFJFHSA-N 1 2 473.598 5.377 50 0 JKAALO Cc1sc2[nH]c(C[N@H+]3CCC[C@@H]3c3ccc4c(c3)OCCO4)nc(=O)c2c1-c1ccc(C)cc1 ZINC000013031625 556228660 /nfs/dbraw/zinc/22/86/60/556228660.db2.gz SMECTHQUQAYBRH-HXUWFJFHSA-N 1 2 473.598 5.377 50 0 JKAALO Clc1ccccc1[C@@H](c1ccccc1)N1CC[NH+]([C@H](c2ccccc2)c2ccccc2Cl)CC1 ZINC000025694335 556230517 /nfs/dbraw/zinc/23/05/17/556230517.db2.gz SDXOMCBRHCUNSN-LOYHVIPDSA-N 1 2 487.474 7.490 50 0 JKAALO O=c1nc(C[NH+](Cc2ccccc2)Cc2ccccc2)[nH]c2scc(-c3ccc(Cl)cc3)c21 ZINC000025747787 556232152 /nfs/dbraw/zinc/23/21/52/556232152.db2.gz TVPKGKSAVOZSOJ-UHFFFAOYSA-N 1 2 472.013 6.507 50 0 JKAALO CCOC(=O)CCc1[nH]c(C2=C/C(=C3\[NH+]=C(CCC(=O)OCC)C(C)=C3C)CCC2)c(C)c1C ZINC000025758885 556232620 /nfs/dbraw/zinc/23/26/20/556232620.db2.gz SVLIVIGJSWOKMI-SLMZUGIISA-N 1 2 466.622 6.083 50 0 JKAALO COc1ccc(OC)c([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccs2)N2NC=NC2=[NH+]3)c1 ZINC000025784098 556236021 /nfs/dbraw/zinc/23/60/21/556236021.db2.gz FQXZFXWNCSZHQP-PKTZIBPZSA-N 1 2 478.961 5.223 50 0 JKAALO C[C@@H](c1nnc(SCc2coc(-c3cccc(F)c3)n2)n1-c1ccc(Cl)cc1)[NH+](C)C ZINC000026011299 556239927 /nfs/dbraw/zinc/23/99/27/556239927.db2.gz QVEAJFWLLKKFIS-AWEZNQCLSA-N 1 2 457.962 5.630 50 0 JKAALO Cc1cc(C)cc(NC(=O)[C@H](c2ccccc2)[NH+]2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1 ZINC000013039950 556242021 /nfs/dbraw/zinc/24/20/21/556242021.db2.gz RROQNKINBJUKIT-DEOSSOPVSA-N 1 2 468.523 5.219 50 0 JKAALO Cc1ccc(NC(=O)[C@H](c2ccccc2)[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1Cl ZINC000013040039 556242331 /nfs/dbraw/zinc/24/23/31/556242331.db2.gz XNFTZOGCDIJYGK-DEOSSOPVSA-N 1 2 454.401 5.804 50 0 JKAALO CCOC(=O)c1sc2nc(C[NH+]3CCCCC3)nc(Oc3ccc(Cl)c4ccccc34)c2c1C ZINC000013040539 556244005 /nfs/dbraw/zinc/24/40/05/556244005.db2.gz XMXHDQWCSDZBBV-UHFFFAOYSA-N 1 2 496.032 6.761 50 0 JKAALO CCC(CC)n1c(COc2ccccc2Cl)nnc1SCc1cn2cc(Cl)ccc2[nH+]1 ZINC000013040665 556244173 /nfs/dbraw/zinc/24/41/73/556244173.db2.gz UONLNNZGZMEDDJ-UHFFFAOYSA-N 1 2 476.433 6.465 50 0 JKAALO COc1ccc([C@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)[N@H+]2C[C@@H](C)O[C@@H](C)C2)cc1 ZINC000013059207 556255139 /nfs/dbraw/zinc/25/51/39/556255139.db2.gz GGOZONKTNSXQDC-FUMQJTLXSA-N 1 2 464.631 5.824 50 0 JKAALO COc1ccc([C@H](c2c(C)c(C)sc2NC(=O)c2ccccc2)[N@@H+]2C[C@@H](C)O[C@@H](C)C2)cc1 ZINC000013059207 556255142 /nfs/dbraw/zinc/25/51/42/556255142.db2.gz GGOZONKTNSXQDC-FUMQJTLXSA-N 1 2 464.631 5.824 50 0 JKAALO Cc1cc(NC(=O)c2ccc(C[N@H+](C)CC(=O)Nc3ccc(F)c(F)c3F)cc2)ccc1Cl ZINC000013061780 556256910 /nfs/dbraw/zinc/25/69/10/556256910.db2.gz WEKLTYAWQQSENG-UHFFFAOYSA-N 1 2 475.898 5.389 50 0 JKAALO Cc1cc(NC(=O)c2ccc(C[N@@H+](C)CC(=O)Nc3ccc(F)c(F)c3F)cc2)ccc1Cl ZINC000013061780 556256912 /nfs/dbraw/zinc/25/69/12/556256912.db2.gz WEKLTYAWQQSENG-UHFFFAOYSA-N 1 2 475.898 5.389 50 0 JKAALO CCOc1ccc(C(=O)Nc2ccc(Nc3nc(N4CCCC4)cc(C)[nH+]3)cc2)cc1OCC ZINC000017315501 556257375 /nfs/dbraw/zinc/25/73/75/556257375.db2.gz WLBDTUHISJHWIN-UHFFFAOYSA-N 1 2 461.566 5.179 50 0 JKAALO Cc1ccc(-c2nn(C[N@@H+]3CCC[C@@H]3c3ccc4c(c3)OCCO4)c(=S)n2-c2ccc(C)cc2)cc1 ZINC000013070070 556267029 /nfs/dbraw/zinc/26/70/29/556267029.db2.gz QLSKJFBDPLPTFD-RUZDIDTESA-N 1 2 498.652 6.253 50 0 JKAALO Cc1ccc(-c2nn(C[N@H+]3CCC[C@@H]3c3ccc4c(c3)OCCO4)c(=S)n2-c2ccc(C)cc2)cc1 ZINC000013070070 556267031 /nfs/dbraw/zinc/26/70/31/556267031.db2.gz QLSKJFBDPLPTFD-RUZDIDTESA-N 1 2 498.652 6.253 50 0 JKAALO Cc1ccc(-c2nn(C[N@@H+]3CCC[C@H]3c3ccc4c(c3)OCCO4)c(=S)n2-c2ccc(C)cc2)cc1 ZINC000013070072 556267055 /nfs/dbraw/zinc/26/70/55/556267055.db2.gz QLSKJFBDPLPTFD-VWLOTQADSA-N 1 2 498.652 6.253 50 0 JKAALO Cc1ccc(-c2nn(C[N@H+]3CCC[C@H]3c3ccc4c(c3)OCCO4)c(=S)n2-c2ccc(C)cc2)cc1 ZINC000013070072 556267059 /nfs/dbraw/zinc/26/70/59/556267059.db2.gz QLSKJFBDPLPTFD-VWLOTQADSA-N 1 2 498.652 6.253 50 0 JKAALO S=c1n(C[N@@H+]2CCC[C@H](c3nc4ccccc4s3)C2)nc(-c2ccco2)n1Cc1ccccc1 ZINC000013071765 556270145 /nfs/dbraw/zinc/27/01/45/556270145.db2.gz XZPZKRNEWMDFGL-FQEVSTJZSA-N 1 2 487.654 6.169 50 0 JKAALO S=c1n(C[N@H+]2CCC[C@H](c3nc4ccccc4s3)C2)nc(-c2ccco2)n1Cc1ccccc1 ZINC000013071765 556270147 /nfs/dbraw/zinc/27/01/47/556270147.db2.gz XZPZKRNEWMDFGL-FQEVSTJZSA-N 1 2 487.654 6.169 50 0 JKAALO Cc1ccccc1-n1c(=S)n(C[N@@H+]2CCC[C@H](c3nc4ccccc4s3)C2)nc1-c1cccnc1 ZINC000013071761 556270163 /nfs/dbraw/zinc/27/01/63/556270163.db2.gz AYWNLQCUSFTHAW-NRFANRHFSA-N 1 2 498.681 6.221 50 0 JKAALO Cc1ccccc1-n1c(=S)n(C[N@H+]2CCC[C@H](c3nc4ccccc4s3)C2)nc1-c1cccnc1 ZINC000013071761 556270166 /nfs/dbraw/zinc/27/01/66/556270166.db2.gz AYWNLQCUSFTHAW-NRFANRHFSA-N 1 2 498.681 6.221 50 0 JKAALO COc1ccccc1-c1nn(C[N@H+](C)Cc2ccccc2C)c(=S)n1-c1ccc(Cl)cc1 ZINC000013072579 556271566 /nfs/dbraw/zinc/27/15/66/556271566.db2.gz UVVLPOHZDBKEJC-UHFFFAOYSA-N 1 2 465.022 6.130 50 0 JKAALO COc1ccccc1-c1nn(C[N@@H+](C)Cc2ccccc2C)c(=S)n1-c1ccc(Cl)cc1 ZINC000013072579 556271568 /nfs/dbraw/zinc/27/15/68/556271568.db2.gz UVVLPOHZDBKEJC-UHFFFAOYSA-N 1 2 465.022 6.130 50 0 JKAALO COc1ccccc1-c1nn(C[N@H+](C)Cc2ccc(C(C)(C)C)cc2)c(=S)n1-c1ccc(C)cc1 ZINC000013073523 556273407 /nfs/dbraw/zinc/27/34/07/556273407.db2.gz TXRZCKUPJCDETO-UHFFFAOYSA-N 1 2 486.685 6.774 50 0 JKAALO COc1ccccc1-c1nn(C[N@@H+](C)Cc2ccc(C(C)(C)C)cc2)c(=S)n1-c1ccc(C)cc1 ZINC000013073523 556273413 /nfs/dbraw/zinc/27/34/13/556273413.db2.gz TXRZCKUPJCDETO-UHFFFAOYSA-N 1 2 486.685 6.774 50 0 JKAALO Cc1ccccc1C[N@H+](C)Cn1nc(-c2ccncc2)n(-c2cccc(Cl)c2C)c1=S ZINC000013073527 556273423 /nfs/dbraw/zinc/27/34/23/556273423.db2.gz LLRGKYOBLRBFPB-UHFFFAOYSA-N 1 2 450.011 5.825 50 0 JKAALO Cc1ccccc1C[N@@H+](C)Cn1nc(-c2ccncc2)n(-c2cccc(Cl)c2C)c1=S ZINC000013073527 556273425 /nfs/dbraw/zinc/27/34/25/556273425.db2.gz LLRGKYOBLRBFPB-UHFFFAOYSA-N 1 2 450.011 5.825 50 0 JKAALO COc1cc(-c2nn(C[N@H+](C)Cc3ccccc3)c(=S)n2C2CCCCC2)cc(OC)c1OC ZINC000013075383 556276702 /nfs/dbraw/zinc/27/67/02/556276702.db2.gz VCKMWRPZIAZVLV-UHFFFAOYSA-N 1 2 482.650 5.702 50 0 JKAALO COc1cc(-c2nn(C[N@@H+](C)Cc3ccccc3)c(=S)n2C2CCCCC2)cc(OC)c1OC ZINC000013075383 556276706 /nfs/dbraw/zinc/27/67/06/556276706.db2.gz VCKMWRPZIAZVLV-UHFFFAOYSA-N 1 2 482.650 5.702 50 0 JKAALO CC[C@@H](NC(=O)CSc1nnc([C@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1)c1ccc(C)cc1 ZINC000013075516 556277119 /nfs/dbraw/zinc/27/71/19/556277119.db2.gz IJUWKYKHJKALRN-GBXCKJPGSA-N 1 2 495.668 5.621 50 0 JKAALO COc1ccc(C)cc1-n1c(-c2cccs2)nn(C[N@H+](C)Cc2ccc(C(C)C)cc2)c1=S ZINC000013097974 556296140 /nfs/dbraw/zinc/29/61/40/556296140.db2.gz ZUHIZPDRYXFFIY-UHFFFAOYSA-N 1 2 478.687 6.662 50 0 JKAALO COc1ccc(C)cc1-n1c(-c2cccs2)nn(C[N@@H+](C)Cc2ccc(C(C)C)cc2)c1=S ZINC000013097974 556296143 /nfs/dbraw/zinc/29/61/43/556296143.db2.gz ZUHIZPDRYXFFIY-UHFFFAOYSA-N 1 2 478.687 6.662 50 0 JKAALO COc1ccc(Cl)cc1C[NH+]1CCN(c2cc(C)nc3c(-c4ccccc4Cl)c(C)nn32)CC1 ZINC000027585538 556300442 /nfs/dbraw/zinc/30/04/42/556300442.db2.gz VVNBYIXJUMPZMU-UHFFFAOYSA-N 1 2 496.442 5.651 50 0 JKAALO COc1ccc(/C=C/C(=O)Nc2c3c([nH+]c4ccccc42)N(Cc2ccccc2)CC3)cc1OC ZINC000018284517 556318986 /nfs/dbraw/zinc/31/89/86/556318986.db2.gz COKDKJYWLQWHPJ-FYWRMAATSA-N 1 2 465.553 5.467 50 0 biogenic JKAALO CC[C@@H](c1nnc(S[C@@H](C)C(=O)c2ccc(Br)cc2)n1Cc1ccccc1)[NH+](C)C ZINC000013115742 556323061 /nfs/dbraw/zinc/32/30/61/556323061.db2.gz PAEHXWAEMSXLND-JXFKEZNVSA-N 1 2 487.467 5.465 50 0 JKAALO C[N@H+](Cc1cn(-c2ccccc2)nc1-c1ccccc1)Cc1nc2c3ccccc3oc2c(=O)[nH]1 ZINC000028728418 556340638 /nfs/dbraw/zinc/34/06/38/556340638.db2.gz ZADFGPUZIHEUBP-UHFFFAOYSA-N 1 2 461.525 5.566 50 0 JKAALO C[N@@H+](Cc1cn(-c2ccccc2)nc1-c1ccccc1)Cc1nc2c3ccccc3oc2c(=O)[nH]1 ZINC000028728418 556340640 /nfs/dbraw/zinc/34/06/40/556340640.db2.gz ZADFGPUZIHEUBP-UHFFFAOYSA-N 1 2 461.525 5.566 50 0 JKAALO CC[C@H](c1nnc(SCc2cc(Cl)c3c(c2)OCCO3)n1Cc1ccccc1)[NH+](C)C ZINC000013127901 556344727 /nfs/dbraw/zinc/34/47/27/556344727.db2.gz JIQODQHCFNURJX-LJQANCHMSA-N 1 2 459.015 5.056 50 0 JKAALO CCc1ccc(Cl)c(CC)c1NC(=O)C[N@@H+]1CCCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000029119033 556346957 /nfs/dbraw/zinc/34/69/57/556346957.db2.gz OERYDLIXLIWLRP-UHFFFAOYSA-N 1 2 468.951 5.029 50 0 JKAALO CCc1ccc(Cl)c(CC)c1NC(=O)C[N@H+]1CCCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000029119033 556346962 /nfs/dbraw/zinc/34/69/62/556346962.db2.gz OERYDLIXLIWLRP-UHFFFAOYSA-N 1 2 468.951 5.029 50 0 JKAALO C[C@H](Sc1nc(C2CCCCC2)n(-c2ccccc2)n1)C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000013129030 556350284 /nfs/dbraw/zinc/35/02/84/556350284.db2.gz VRBUENQWBDWXAA-QFIPXVFZSA-N 1 2 489.689 5.140 50 0 JKAALO N=C1N(Cc2ccc(Cl)cc2)c2ccccc2[N@H+]1CC(=O)c1ccc(-c2ccccc2)cc1 ZINC000019733006 556363094 /nfs/dbraw/zinc/36/30/94/556363094.db2.gz YLKODXWHCDOBGB-UHFFFAOYSA-N 1 2 451.957 6.174 50 0 JKAALO N=C1N(Cc2ccc(Cl)cc2)c2ccccc2[N@@H+]1CC(=O)c1ccc(-c2ccccc2)cc1 ZINC000019733006 556363097 /nfs/dbraw/zinc/36/30/97/556363097.db2.gz YLKODXWHCDOBGB-UHFFFAOYSA-N 1 2 451.957 6.174 50 0 JKAALO Cc1[nH]c2c(Cl)cccc2c(=O)c1C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000019793680 556373033 /nfs/dbraw/zinc/37/30/33/556373033.db2.gz XAFSIDNGVIBKKJ-UHFFFAOYSA-N 1 2 458.005 5.397 50 0 JKAALO CCc1ccc2[nH]c(C)c(C[NH+]3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)c2c1 ZINC000019793700 556373077 /nfs/dbraw/zinc/37/30/77/556373077.db2.gz ILUVGVIRTMRYHP-UHFFFAOYSA-N 1 2 451.614 5.306 50 0 JKAALO Cc1[nH]c2c(C)c(Cl)ccc2c(=O)c1C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000019793456 556373111 /nfs/dbraw/zinc/37/31/11/556373111.db2.gz HOFPPHUSGHXRLX-UHFFFAOYSA-N 1 2 472.032 5.706 50 0 JKAALO CCCOc1ccc2[nH]c(C)c(C[NH+]3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)c2c1 ZINC000019793737 556373119 /nfs/dbraw/zinc/37/31/19/556373119.db2.gz MINWGDNNJRSLBQ-UHFFFAOYSA-N 1 2 481.640 5.533 50 0 JKAALO COc1c(Cl)c(Cl)ccc1S(=O)(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019812329 556382465 /nfs/dbraw/zinc/38/24/65/556382465.db2.gz HTVPDCXOCDBOGX-UHFFFAOYSA-N 1 2 491.440 5.098 50 0 JKAALO Cc1cccc(C)c1-n1nnnc1[C@@H](c1ccc(O)cc1)[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000032239716 556434086 /nfs/dbraw/zinc/43/40/86/556434086.db2.gz QNJHSWDDHNAVSB-GDLZYMKVSA-N 1 2 475.596 5.777 50 0 JKAALO CCOc1ccc(CN(Cc2cccs2)c2[nH+]cnc3c2cnn3-c2ccccc2Cl)cc1 ZINC000032620496 556451454 /nfs/dbraw/zinc/45/14/54/556451454.db2.gz KTPNOUZERYOYMT-UHFFFAOYSA-N 1 2 476.005 6.136 50 0 JKAALO Cc1sc2nc(C[NH+]3CCC(C)CC3)n(CC(=O)Nc3ccc(Cl)cc3Cl)c(=O)c2c1C ZINC000032747313 556483943 /nfs/dbraw/zinc/48/39/43/556483943.db2.gz FKEGWEFEYFWCQC-UHFFFAOYSA-N 1 2 493.460 5.252 50 0 JKAALO Cc1cc(C)c(NC(=O)Cn2c(C[NH+]3CCC(C)CC3)nc3sc4c(c3c2=O)CCC4)c(Cl)c1 ZINC000032747310 556483978 /nfs/dbraw/zinc/48/39/78/556483978.db2.gz BRJKFVBSARHEJB-UHFFFAOYSA-N 1 2 499.080 5.088 50 0 JKAALO Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)Nc3ccc(Br)cc3F)cc12 ZINC000032953770 556568800 /nfs/dbraw/zinc/56/88/00/556568800.db2.gz BEJWCNWQWLUNLV-UHFFFAOYSA-N 1 2 457.347 6.079 50 0 JKAALO O=C(CCn1c2ccccc2c2c1CCCC2)Nc1ccc(CCc2[nH]c3ccccc3[nH+]2)cc1 ZINC000032960736 556577247 /nfs/dbraw/zinc/57/72/47/556577247.db2.gz DQRWZLDUBMZTGK-UHFFFAOYSA-N 1 2 462.597 6.210 50 0 JKAALO CCn1c2ccccc2[nH+]c1CCc1ccc(NC(=O)c2cc(-c3ccccc3)nc3ccccc32)cc1 ZINC000032960779 556577318 /nfs/dbraw/zinc/57/73/18/556577318.db2.gz APTKJPZLUCIXIB-UHFFFAOYSA-N 1 2 496.614 7.309 50 0 JKAALO CCOc1ccc(NC(=O)c2sc3nc4c(cc3c2N)C[N@@H+](Cc2ccccc2)CC4)cc1 ZINC000008599312 562945290 /nfs/dbraw/zinc/94/52/90/562945290.db2.gz UREPIINNYILYFA-UHFFFAOYSA-N 1 2 458.587 5.088 50 0 JKAALO CCOc1ccc(NC(=O)c2sc3nc4c(cc3c2N)C[N@H+](Cc2ccccc2)CC4)cc1 ZINC000008599312 562945292 /nfs/dbraw/zinc/94/52/92/562945292.db2.gz UREPIINNYILYFA-UHFFFAOYSA-N 1 2 458.587 5.088 50 0 JKAALO COc1ccc(Cl)cc1C[NH+]1CCN(c2ncnc3scc(-c4ccc(Cl)cc4)c32)CC1 ZINC000054290409 569589721 /nfs/dbraw/zinc/58/97/21/569589721.db2.gz XQOZWZXCUMYBAM-UHFFFAOYSA-N 1 2 485.440 5.996 50 0 JKAALO Cc1cccc(C[N@H+](C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)c1 ZINC000055053293 569590764 /nfs/dbraw/zinc/59/07/64/569590764.db2.gz HNGSFRSRVUIKGQ-UHFFFAOYSA-N 1 2 450.011 5.548 50 0 JKAALO Cc1cccc(C[N@@H+](C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)c1 ZINC000055053293 569590765 /nfs/dbraw/zinc/59/07/65/569590765.db2.gz HNGSFRSRVUIKGQ-UHFFFAOYSA-N 1 2 450.011 5.548 50 0 JKAALO COc1ccc(C[N@@H+]2CCOc3c(cc(-c4cnc5ccccc5c4)cc3OC)C2)c(OC)c1C ZINC000055109194 569590922 /nfs/dbraw/zinc/59/09/22/569590922.db2.gz FFWNIRQZMXLDML-UHFFFAOYSA-N 1 2 470.569 5.631 50 0 JKAALO COc1ccc(C[N@H+]2CCOc3c(cc(-c4cnc5ccccc5c4)cc3OC)C2)c(OC)c1C ZINC000055109194 569590923 /nfs/dbraw/zinc/59/09/23/569590923.db2.gz FFWNIRQZMXLDML-UHFFFAOYSA-N 1 2 470.569 5.631 50 0 JKAALO COC(=O)c1sc2nc(C[N@H+](C)[C@@H](C)c3ccon3)ccc2c1NC(=O)c1cccc(C)c1C ZINC000055154773 569591102 /nfs/dbraw/zinc/59/11/02/569591102.db2.gz FKYPQNGYOSSSLG-INIZCTEOSA-N 1 2 478.574 5.133 50 0 JKAALO COC(=O)c1sc2nc(C[N@@H+](C)[C@@H](C)c3ccon3)ccc2c1NC(=O)c1cccc(C)c1C ZINC000055154773 569591103 /nfs/dbraw/zinc/59/11/03/569591103.db2.gz FKYPQNGYOSSSLG-INIZCTEOSA-N 1 2 478.574 5.133 50 0 JKAALO O=C(Nc1ccc2c(c1)nc1n2CC[N@@H+](C2CCCCC2)C1)c1cccc(Br)c1 ZINC000055236076 569591202 /nfs/dbraw/zinc/59/12/02/569591202.db2.gz UMEZQHCVLDECEY-UHFFFAOYSA-N 1 2 453.384 5.199 50 0 JKAALO O=C(Nc1ccc2c(c1)nc1n2CC[N@H+](C2CCCCC2)C1)c1cccc(Br)c1 ZINC000055236076 569591204 /nfs/dbraw/zinc/59/12/04/569591204.db2.gz UMEZQHCVLDECEY-UHFFFAOYSA-N 1 2 453.384 5.199 50 0 JKAALO COc1cccc(-n2c(C[N@H+](C)C/C=C/c3ccco3)nnc2SCc2cccc(Cl)c2)c1 ZINC000055308589 569591361 /nfs/dbraw/zinc/59/13/61/569591361.db2.gz IBOWYKQCPHBYEX-VZUCSPMQSA-N 1 2 481.021 5.960 50 0 JKAALO COc1cccc(-n2c(C[N@@H+](C)C/C=C/c3ccco3)nnc2SCc2cccc(Cl)c2)c1 ZINC000055308589 569591362 /nfs/dbraw/zinc/59/13/62/569591362.db2.gz IBOWYKQCPHBYEX-VZUCSPMQSA-N 1 2 481.021 5.960 50 0 JKAALO C[NH+]1CCN(C(=O)c2c(NC(=O)c3ccccc3Cl)sc3c2CC[C@H](C(C)(C)C)C3)CC1 ZINC000055480127 569591925 /nfs/dbraw/zinc/59/19/25/569591925.db2.gz AZRPLXQDHMAIJE-INIZCTEOSA-N 1 2 474.070 5.192 50 0 JKAALO CC(C)[C@H](c1nnnn1C(c1ccccc1)c1ccccc1)[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000057292045 569595771 /nfs/dbraw/zinc/59/57/71/569595771.db2.gz LWCWWJZAVZNASJ-SSEXGKCCSA-N 1 2 487.651 6.710 50 0 JKAALO C[C@H](c1nnc(SCc2cc(-c3ccco3)on2)n1-c1ccc(Cl)cc1)[NH+]1CCCCC1 ZINC000008710826 569595902 /nfs/dbraw/zinc/59/59/02/569595902.db2.gz SBPMPUDVZADFAK-MRXNPFEDSA-N 1 2 469.998 6.008 50 0 JKAALO Cc1nn(Cc2ccccc2)c(C)c1C[NH2+][C@H](C(=O)Nc1cc(C)ccc1C)c1ccccc1 ZINC000057292145 569595969 /nfs/dbraw/zinc/59/59/69/569595969.db2.gz QWYPZYPFBCBQCI-NDEPHWFRSA-N 1 2 452.602 5.635 50 0 JKAALO Clc1ccc(-n2c(C[NH+]3CCCCC3)nnc2SCc2ncc(-c3ccccc3)o2)cc1 ZINC000008719130 569597301 /nfs/dbraw/zinc/59/73/01/569597301.db2.gz NMVZWRWLQNKYGW-UHFFFAOYSA-N 1 2 466.010 5.854 50 0 JKAALO O=C(CSc1nnc(C[NH+]2CCCCC2)n1-c1ccc(Cl)cc1)N[C@H]1CCCc2ccccc21 ZINC000008720365 569598045 /nfs/dbraw/zinc/59/80/45/569598045.db2.gz GXQPZZCMRRJAFD-QHCPKHFHSA-N 1 2 496.080 5.193 50 0 JKAALO CCOc1ccccc1NC(=O)[C@@H]([NH2+]Cc1c(C)nn(-c2ccccc2)c1C)c1ccccc1 ZINC000057323118 569598685 /nfs/dbraw/zinc/59/86/85/569598685.db2.gz IIZAUMMBMKOFFD-MHZLTWQESA-N 1 2 454.574 5.357 50 0 JKAALO Cc1nc(C[NH+]2CCN(c3nc(CSc4ccccc4)nc4sc(C)c(C)c43)CC2)cs1 ZINC000057323180 569598703 /nfs/dbraw/zinc/59/87/03/569598703.db2.gz PIYHCJHUJVNPAF-UHFFFAOYSA-N 1 2 481.716 5.688 50 0 JKAALO O=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1)[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000057406382 569599792 /nfs/dbraw/zinc/59/97/92/569599792.db2.gz IQRQCAXKQMAPIS-HSZRJFAPSA-N 1 2 457.471 5.347 50 0 JKAALO CCc1ccc(N(C(C)=O)c2nc(C[N@@H+]3CCC[C@H]3c3ccc4c(c3)OCCCO4)cs2)cc1 ZINC000008727582 569601153 /nfs/dbraw/zinc/60/11/53/569601153.db2.gz MARVOLXKDUJYPR-DEOSSOPVSA-N 1 2 477.630 5.889 50 0 JKAALO CCc1ccc(N(C(C)=O)c2nc(C[N@H+]3CCC[C@H]3c3ccc4c(c3)OCCCO4)cs2)cc1 ZINC000008727582 569601154 /nfs/dbraw/zinc/60/11/54/569601154.db2.gz MARVOLXKDUJYPR-DEOSSOPVSA-N 1 2 477.630 5.889 50 0 JKAALO COc1ccc(-c2nc(C[NH+]3CCN(c4ncnc5sc6c(c54)CCCC6)CC3)cs2)cc1 ZINC000062273528 569610427 /nfs/dbraw/zinc/61/04/27/569610427.db2.gz XOEVDNZAUFRMGC-UHFFFAOYSA-N 1 2 477.659 5.024 50 0 JKAALO C[N@H+](CC(=O)Nc1c(Cl)cccc1Cl)Cc1cc(Br)ccc1OC(F)F ZINC000062569573 569611274 /nfs/dbraw/zinc/61/12/74/569611274.db2.gz SGHYEKALXCPMJH-UHFFFAOYSA-N 1 2 468.125 5.428 50 0 JKAALO C[N@@H+](CC(=O)Nc1c(Cl)cccc1Cl)Cc1cc(Br)ccc1OC(F)F ZINC000062569573 569611275 /nfs/dbraw/zinc/61/12/75/569611275.db2.gz SGHYEKALXCPMJH-UHFFFAOYSA-N 1 2 468.125 5.428 50 0 JKAALO O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H](c1ccccc1)[NH+]1CCN(c2ccc(O)cc2)CC1 ZINC000062640747 569614017 /nfs/dbraw/zinc/61/40/17/569614017.db2.gz FVCZXVOSZBOZAN-QHCPKHFHSA-N 1 2 489.925 5.566 50 0 JKAALO O=C(C[NH+]1CCN(c2ncnc3sc(-c4ccccc4)cc32)CC1)Nc1ccccc1C(F)(F)F ZINC000062734736 569614835 /nfs/dbraw/zinc/61/48/35/569614835.db2.gz ZMZHNSSMDYRYHE-UHFFFAOYSA-N 1 2 497.546 5.138 50 0 JKAALO Cc1ccc(Cl)cc1N1CC[NH+](CCNC(=O)c2ccc(-n3ccc4ccccc43)s2)CC1 ZINC000063647393 569615734 /nfs/dbraw/zinc/61/57/34/569615734.db2.gz WANJMQWRAQSEPI-UHFFFAOYSA-N 1 2 479.049 5.206 50 0 JKAALO COC(=O)c1sc2nc(C[N@H+](C)[C@H](C)c3ccon3)ccc2c1NC(=O)c1ccc(C)cc1C ZINC000064093336 569616403 /nfs/dbraw/zinc/61/64/03/569616403.db2.gz FFOYZKATRGKBFZ-MRXNPFEDSA-N 1 2 478.574 5.133 50 0 JKAALO COC(=O)c1sc2nc(C[N@@H+](C)[C@H](C)c3ccon3)ccc2c1NC(=O)c1ccc(C)cc1C ZINC000064093336 569616404 /nfs/dbraw/zinc/61/64/04/569616404.db2.gz FFOYZKATRGKBFZ-MRXNPFEDSA-N 1 2 478.574 5.133 50 0 JKAALO O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1nc(-c2ccccc2)cc(-c2ccc(Cl)cc2)n1 ZINC000033019570 569618617 /nfs/dbraw/zinc/61/86/17/569618617.db2.gz IOYZAXSLUBVWHS-UHFFFAOYSA-N 1 2 484.003 5.225 50 0 JKAALO CCCn1c(CCc2ccccc2NC(=O)c2ccc(Br)o2)[nH+]c2ccccc21 ZINC000033019740 569618762 /nfs/dbraw/zinc/61/87/62/569618762.db2.gz OLPWFAHXURBRIK-UHFFFAOYSA-N 1 2 452.352 5.839 50 0 JKAALO COc1ccc(CC(=O)Nc2ccc(Nc3cc(Nc4ccc(C)cc4)[nH+]c(C)n3)cc2)cc1 ZINC000033318360 569623026 /nfs/dbraw/zinc/62/30/26/569623026.db2.gz FWGHEBJVONUBLQ-UHFFFAOYSA-N 1 2 453.546 5.770 50 0 JKAALO COc1ccc(CC(=O)Nc2ccc(Nc3cc(Nc4ccc(C)cc4)nc(C)[nH+]3)cc2)cc1 ZINC000033318360 569623028 /nfs/dbraw/zinc/62/30/28/569623028.db2.gz FWGHEBJVONUBLQ-UHFFFAOYSA-N 1 2 453.546 5.770 50 0 JKAALO Cc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccc(Nc2cc(N3CCCC3)[nH+]c(C)n2)cc1 ZINC000033318477 569623241 /nfs/dbraw/zinc/62/32/41/569623241.db2.gz SNUBCBKTTGKSAY-UHFFFAOYSA-N 1 2 465.623 5.361 50 0 JKAALO COc1cccc(S(=O)(=O)Nc2ccc(Nc3cc(Nc4ccc(C)cc4)nc(C)[nH+]3)cc2)c1 ZINC000033326874 569624064 /nfs/dbraw/zinc/62/40/64/569624064.db2.gz LNCXXVBCHKWMSW-UHFFFAOYSA-N 1 2 475.574 5.390 50 0 JKAALO COc1cccc(S(=O)(=O)Nc2ccc(Nc3cc(Nc4ccc(C)cc4)[nH+]c(C)n3)cc2)c1 ZINC000033326874 569624066 /nfs/dbraw/zinc/62/40/66/569624066.db2.gz LNCXXVBCHKWMSW-UHFFFAOYSA-N 1 2 475.574 5.390 50 0 JKAALO Fc1cccc(C[NH+]2CCN(c3nn4c(nc(-c5ccccc5)c4NC4CCCC4)s3)CC2)c1 ZINC000064746746 569625668 /nfs/dbraw/zinc/62/56/68/569625668.db2.gz DVFYSIPZCHWUAG-UHFFFAOYSA-N 1 2 476.625 5.274 50 0 JKAALO Fc1ccccc1C[NH+]1CCN(c2nn3c(nc(-c4ccccc4)c3NC3CCCC3)s2)CC1 ZINC000064746744 569625766 /nfs/dbraw/zinc/62/57/66/569625766.db2.gz HMVHBHWETAACDW-UHFFFAOYSA-N 1 2 476.625 5.274 50 0 JKAALO CC(C)(C)Nc1c(-c2ccc(F)cc2)nc2sc(N3CC[NH+](Cc4cccc(F)c4)CC3)nn21 ZINC000064746768 569625785 /nfs/dbraw/zinc/62/57/85/569625785.db2.gz SIGYKRJGJCQNIS-UHFFFAOYSA-N 1 2 482.604 5.269 50 0 JKAALO CC(C)(C)Nc1c(-c2ccccc2)nc2sc(N3CC[NH+](Cc4ccccc4Cl)CC3)nn21 ZINC000064746793 569625885 /nfs/dbraw/zinc/62/58/85/569625885.db2.gz BWRUTBLMEXBNOR-UHFFFAOYSA-N 1 2 481.069 5.644 50 0 JKAALO Cc1cccc(-c2nc3sc(N4CC[NH+](Cc5cccc(F)c5)CC4)nn3c2NC(C)(C)C)c1 ZINC000064746807 569625954 /nfs/dbraw/zinc/62/59/54/569625954.db2.gz SYHSMQPXXATCKH-UHFFFAOYSA-N 1 2 478.641 5.438 50 0 JKAALO COc1ccc(OC)c(-c2[nH+]c3c(OCc4ccccc4)cccn3c2NC(C)(C)CC(C)(C)C)c1 ZINC000033574789 569628202 /nfs/dbraw/zinc/62/82/02/569628202.db2.gz JBRHWXNLEHXQQQ-UHFFFAOYSA-N 1 2 487.644 7.224 50 0 JKAALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc1)=[NH+]CC2 ZINC000033718419 569631747 /nfs/dbraw/zinc/63/17/47/569631747.db2.gz ZORICEJAXMNMQG-UHFFFAOYSA-N 1 2 484.383 6.243 50 0 JKAALO Cc1cc(Nc2ccc(NS(=O)(=O)c3ccccc3C(F)(F)F)cc2)nc(N2CCCCC2)[nH+]1 ZINC000064802150 569631819 /nfs/dbraw/zinc/63/18/19/569631819.db2.gz AUOYCMYFCPSKQR-UHFFFAOYSA-N 1 2 491.539 5.339 50 0 JKAALO COc1cccc(-c2[nH+]c3c(OCc4ccccc4)cccn3c2NC(C)(C)CC(C)(C)C)c1 ZINC000033742718 569633226 /nfs/dbraw/zinc/63/32/26/569633226.db2.gz BNPAEPSBDASGPK-UHFFFAOYSA-N 1 2 457.618 7.216 50 0 JKAALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)NCc3ccc(Cl)c(Cl)c3)cc1)=[NH+]CC2 ZINC000033745381 569633295 /nfs/dbraw/zinc/63/32/95/569633295.db2.gz WZBCBXCVIASCAH-UHFFFAOYSA-N 1 2 498.410 5.920 50 0 JKAALO O=C(C[C@H](c1c[nH+]c2ccc(Cl)cn21)c1ccccc1F)NC(c1ccccc1)c1ccccc1 ZINC000033781936 569634633 /nfs/dbraw/zinc/63/46/33/569634633.db2.gz VXAXNJSTIGGKBQ-DEOSSOPVSA-N 1 2 483.974 6.555 50 0 JKAALO Clc1ccc2c(c1)[C@H]([NH+]1CCN(CCSc3ccccc3)CC1)Cc1ccccc1S2 ZINC000033878666 569636872 /nfs/dbraw/zinc/63/68/72/569636872.db2.gz QUBVLNJJHYJESI-XMMPIXPASA-N 1 2 467.103 6.498 50 0 JKAALO CCOC(=O)CC1=CC(SCC(=O)Nc2ccc(Cl)cc2)=[NH+]c2cc(C)c(C)cc2N1 ZINC000064869990 569640343 /nfs/dbraw/zinc/64/03/43/569640343.db2.gz XTPGVAJRUQUVBW-UHFFFAOYSA-N 1 2 457.983 5.621 50 0 JKAALO Cc1ccc(N2CC[NH+](Cc3ccc(C(=O)NCc4cccc(C(F)(F)F)c4)o3)CC2)cc1C ZINC000034668135 569640634 /nfs/dbraw/zinc/64/06/34/569640634.db2.gz BOPSUSOIRFXUID-UHFFFAOYSA-N 1 2 471.523 5.167 50 0 JKAALO CC1CCN(c2nc(N3CCC(C)CC3)c3c([nH+]2)CCN(C(=O)Nc2cccc(Cl)c2)C3)CC1 ZINC000034679139 569642752 /nfs/dbraw/zinc/64/27/52/569642752.db2.gz RHMSBVCJAANSCB-UHFFFAOYSA-N 1 2 483.060 5.193 50 0 JKAALO O=C(NCc1cccc(C(F)(F)F)c1)c1cccc(C[NH+]2CCN(c3ccccc3Cl)CC2)c1 ZINC000034684429 569645018 /nfs/dbraw/zinc/64/50/18/569645018.db2.gz ICDPCCCCXPMFNS-UHFFFAOYSA-N 1 2 487.953 5.611 50 0 JKAALO CC(C)c1cccc(O[C@@H](CCN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2ccccc2F)c1 ZINC000034728191 569653219 /nfs/dbraw/zinc/65/32/19/569653219.db2.gz WROIVIGEUVAQPR-NDEPHWFRSA-N 1 2 490.619 6.006 50 0 JKAALO COc1cc(C[N@@H+]2CCc3nc(N4CCCCC4)nc(Oc4ccc(F)c(F)c4)c3C2)cc(OC)c1 ZINC000034755528 569655822 /nfs/dbraw/zinc/65/58/22/569655822.db2.gz LQDJOKJDSOIPOA-UHFFFAOYSA-N 1 2 496.558 5.113 50 0 JKAALO COc1cc(C[N@H+]2CCc3nc(N4CCCCC4)nc(Oc4ccc(F)c(F)c4)c3C2)cc(OC)c1 ZINC000034755528 569655824 /nfs/dbraw/zinc/65/58/24/569655824.db2.gz LQDJOKJDSOIPOA-UHFFFAOYSA-N 1 2 496.558 5.113 50 0 JKAALO Cc1ccc(Oc2nc(N(C)Cc3ccccc3)nc3c2C[N@H+](Cc2cc(C)ccc2F)CC3)cc1 ZINC000034755691 569655990 /nfs/dbraw/zinc/65/59/90/569655990.db2.gz SSULGTAAJZSAOO-UHFFFAOYSA-N 1 2 482.603 6.220 50 0 JKAALO Cc1ccc(Oc2nc(N(C)Cc3ccccc3)nc3c2C[N@@H+](Cc2cc(C)ccc2F)CC3)cc1 ZINC000034755691 569655991 /nfs/dbraw/zinc/65/59/91/569655991.db2.gz SSULGTAAJZSAOO-UHFFFAOYSA-N 1 2 482.603 6.220 50 0 JKAALO COc1ccc(C[N@@H+]2CCc3nc(N4CCC(C)CC4)nc(Oc4ccc(C)cc4)c3C2)cc1 ZINC000034755687 569656014 /nfs/dbraw/zinc/65/60/14/569656014.db2.gz MVQZBMZRCHYYHF-UHFFFAOYSA-N 1 2 458.606 5.381 50 0 JKAALO COc1ccc(C[N@H+]2CCc3nc(N4CCC(C)CC4)nc(Oc4ccc(C)cc4)c3C2)cc1 ZINC000034755687 569656015 /nfs/dbraw/zinc/65/60/15/569656015.db2.gz MVQZBMZRCHYYHF-UHFFFAOYSA-N 1 2 458.606 5.381 50 0 JKAALO Cc1ccsc1C[N@@H+]1CCc2nc(N3CCC(C)CC3)nc(Oc3ccccc3F)c2C1 ZINC000034755714 569656068 /nfs/dbraw/zinc/65/60/68/569656068.db2.gz ZTQXWKOYWGUPHQ-UHFFFAOYSA-N 1 2 452.599 5.573 50 0 JKAALO Cc1ccsc1C[N@H+]1CCc2nc(N3CCC(C)CC3)nc(Oc3ccccc3F)c2C1 ZINC000034755714 569656069 /nfs/dbraw/zinc/65/60/69/569656069.db2.gz ZTQXWKOYWGUPHQ-UHFFFAOYSA-N 1 2 452.599 5.573 50 0 JKAALO COc1ccc(Oc2nc(N3CCCCC3)nc3c2C[N@H+](Cc2ccc(C(F)(F)F)cc2)CC3)cc1 ZINC000034755630 569656074 /nfs/dbraw/zinc/65/60/74/569656074.db2.gz CKGLPBHMKYHYJF-UHFFFAOYSA-N 1 2 498.549 5.845 50 0 JKAALO COc1ccc(Oc2nc(N3CCCCC3)nc3c2C[N@@H+](Cc2ccc(C(F)(F)F)cc2)CC3)cc1 ZINC000034755630 569656076 /nfs/dbraw/zinc/65/60/76/569656076.db2.gz CKGLPBHMKYHYJF-UHFFFAOYSA-N 1 2 498.549 5.845 50 0 JKAALO Cc1ccc(Oc2nc(N(C)Cc3ccccc3)nc3c2C[N@H+](Cc2ccc(F)cc2)CC3)cc1 ZINC000034755692 569656110 /nfs/dbraw/zinc/65/61/10/569656110.db2.gz NVECKILWPSLVCQ-UHFFFAOYSA-N 1 2 468.576 5.911 50 0 JKAALO Cc1ccc(Oc2nc(N(C)Cc3ccccc3)nc3c2C[N@@H+](Cc2ccc(F)cc2)CC3)cc1 ZINC000034755692 569656111 /nfs/dbraw/zinc/65/61/11/569656111.db2.gz NVECKILWPSLVCQ-UHFFFAOYSA-N 1 2 468.576 5.911 50 0 JKAALO COc1ccccc1-n1nc(CN(C(=O)CC(C)C)C2CC2)c2c1CC[N@H+](Cc1ccccc1F)C2 ZINC000034768868 569658910 /nfs/dbraw/zinc/65/89/10/569658910.db2.gz OQBROGYKQAHXIP-UHFFFAOYSA-N 1 2 490.623 5.115 50 0 JKAALO COc1ccccc1-n1nc(CN(C(=O)CC(C)C)C2CC2)c2c1CC[N@@H+](Cc1ccccc1F)C2 ZINC000034768868 569658911 /nfs/dbraw/zinc/65/89/11/569658911.db2.gz OQBROGYKQAHXIP-UHFFFAOYSA-N 1 2 490.623 5.115 50 0 JKAALO CCCC[C@H](CC)C(=O)N1CCN(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)C[C@H]1C ZINC000034829897 569663706 /nfs/dbraw/zinc/66/37/06/569663706.db2.gz GKCCLEOGMZHULV-BUEREQSYSA-N 1 2 499.696 5.110 50 0 JKAALO CCCC[C@H](CC)C(=O)N1CCN(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)C[C@H]1C ZINC000034829897 569663707 /nfs/dbraw/zinc/66/37/07/569663707.db2.gz GKCCLEOGMZHULV-BUEREQSYSA-N 1 2 499.696 5.110 50 0 JKAALO Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)CCC(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)cc12 ZINC000034855186 569667386 /nfs/dbraw/zinc/66/73/86/569667386.db2.gz OMNAHEDYYMJSNN-QMHWCDLVSA-N 1 2 450.627 5.193 50 0 JKAALO Cc1ccc(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)Nc3c(C(C)C)cccc3C(C)C)CC2)cc1 ZINC000034859140 569667674 /nfs/dbraw/zinc/66/76/74/569667674.db2.gz PQNXGDWMWGXUDB-UHFFFAOYSA-N 1 2 499.703 6.594 50 0 JKAALO O=C(C[N@@H+]1CCC[C@@H]1c1nc2ccccc2s1)N1N=C(c2ccco2)C[C@H]1c1cccs1 ZINC000034872090 569668435 /nfs/dbraw/zinc/66/84/35/569668435.db2.gz CLABKLSJPNOBER-MOPGFXCFSA-N 1 2 462.600 5.466 50 0 JKAALO O=C(C[N@H+]1CCC[C@@H]1c1nc2ccccc2s1)N1N=C(c2ccco2)C[C@H]1c1cccs1 ZINC000034872090 569668437 /nfs/dbraw/zinc/66/84/37/569668437.db2.gz CLABKLSJPNOBER-MOPGFXCFSA-N 1 2 462.600 5.466 50 0 JKAALO O=C(NCc1cccc(C(F)(F)F)c1)[C@H]1CCCN(c2[nH+]c3ccccc3n2CC2CCCCC2)C1 ZINC000034906561 569670994 /nfs/dbraw/zinc/67/09/94/569670994.db2.gz QFUXHPZIUUPJDA-QFIPXVFZSA-N 1 2 498.593 6.168 50 0 JKAALO C[C@H](NC(=O)C1CCN(c2[nH+]c3ccccc3n2CCc2ccccc2)CC1)c1ccccc1 ZINC000034910088 569671410 /nfs/dbraw/zinc/67/14/10/569671410.db2.gz BAAUYCHHGWMMLN-QFIPXVFZSA-N 1 2 452.602 5.373 50 0 JKAALO COc1cccc([C@@H](C[NH+]2CCN(C(=O)Nc3cccc(F)c3)CC2)OCc2cccc(Cl)c2)c1 ZINC000034915556 569671905 /nfs/dbraw/zinc/67/19/05/569671905.db2.gz QFZWYOLPPFNJRJ-AREMUKBSSA-N 1 2 497.998 5.595 50 0 JKAALO COc1cccc(Nc2nc(-c3ccccc3)ncc2C(=O)N2CC[NH+](Cc3ccc(C)cc3)CC2)c1 ZINC000034922037 569672745 /nfs/dbraw/zinc/67/27/45/569672745.db2.gz HGBLHVLDYFLFPS-UHFFFAOYSA-N 1 2 493.611 5.162 50 0 JKAALO CSc1ccc(CN(C(=O)c2cc(C)nc3c2c(C)nn3C)c2ccc3[nH]c(C)[nH+]c3c2)cc1 ZINC000065498310 569675627 /nfs/dbraw/zinc/67/56/27/569675627.db2.gz JCEFDSFXFIBQMD-UHFFFAOYSA-N 1 2 470.602 5.339 50 0 JKAALO CCc1[nH+]c(C)nc(N2CCN(C(=O)[C@H](CC)c3ccccc3)CC2)c1Cc1ccc(Cl)cc1 ZINC000035242140 569678689 /nfs/dbraw/zinc/67/86/89/569678689.db2.gz QOAFUNHOZXZKEF-XMMPIXPASA-N 1 2 477.052 5.434 50 0 JKAALO CCOc1ccccc1NC(=O)Nc1ccc(CC2=[NH+]CCc3cc(OC)c(OC)cc32)cc1 ZINC000035254860 569678845 /nfs/dbraw/zinc/67/88/45/569678845.db2.gz MSLPOVKJJKEFPN-UHFFFAOYSA-N 1 2 459.546 5.334 50 0 JKAALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3c(C)cccc3Cl)cc1)=[NH+]CC2 ZINC000035305199 569679964 /nfs/dbraw/zinc/67/99/64/569679964.db2.gz OXKDVCQGDLMVGT-UHFFFAOYSA-N 1 2 463.965 5.898 50 0 JKAALO Cc1ccc(C)c(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)CC2)c1 ZINC000035310524 569680066 /nfs/dbraw/zinc/68/00/66/569680066.db2.gz HPRSFCAHJWHNRT-RZPFDVGOSA-N 1 2 472.677 5.859 50 0 JKAALO Cc1sc2nc(C[NH+]3CCCC3)nc(S[C@@H](C)c3nc(N)nc(Nc4ccccc4)n3)c2c1C ZINC000069492184 569693133 /nfs/dbraw/zinc/69/31/33/569693133.db2.gz IZFRNLJSLZUKPJ-INIZCTEOSA-N 1 2 492.678 5.268 50 0 JKAALO Cc1cnn([C@@H](C)[C@H](C)[NH+](Cc2nc(-c3ccco3)oc2C)Cc2nc(-c3ccco3)oc2C)c1 ZINC000069659396 569693711 /nfs/dbraw/zinc/69/37/11/569693711.db2.gz DHRBIJQSLQMFJV-ROUUACIJSA-N 1 2 475.549 5.956 50 0 JKAALO Cc1csc(NC(=O)C2CC[NH+]([C@H](C)C(=O)Nc3ccccc3Sc3ccccc3)CC2)n1 ZINC000070003724 569694536 /nfs/dbraw/zinc/69/45/36/569694536.db2.gz ROOYLGPCRMCRMH-GOSISDBHSA-N 1 2 480.659 5.280 50 0 JKAALO CCn1c2ccccc2c(C(=O)C[NH+]2CCN(c3ccccc3OC)CC2)c1-c1ccccc1 ZINC000035526365 569698810 /nfs/dbraw/zinc/69/88/10/569698810.db2.gz ZRIVSTQRSFAJJW-UHFFFAOYSA-N 1 2 453.586 5.342 50 0 JKAALO O=C(c1c[nH+]c2ccc(Cl)cc2c1NCc1cccc(Br)c1)N1CCCCC1 ZINC000072328472 569702480 /nfs/dbraw/zinc/70/24/80/569702480.db2.gz ASTMUIHFADTQSJ-UHFFFAOYSA-N 1 2 458.787 5.889 50 0 JKAALO Cc1ccc(Nc2cc(N3CCN(C(=O)Nc4ccc(C)cc4Cl)CC3)[nH+]c(C)n2)cc1 ZINC000072442019 569704231 /nfs/dbraw/zinc/70/42/31/569704231.db2.gz NMNNQRDRENZUMO-UHFFFAOYSA-N 1 2 450.974 5.153 50 0 JKAALO CC(C)c1ccc(Nc2c(-c3ccc(OC(F)(F)C(F)F)cc3)[nH+]c3ccc(Cl)cn32)cc1 ZINC000035606552 569705401 /nfs/dbraw/zinc/70/54/01/569705401.db2.gz JPZVFKGVXLOPLE-UHFFFAOYSA-N 1 2 477.889 7.758 50 0 JKAALO COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccc(F)c(F)c3)cc1)=[NH+]CC2 ZINC000035623006 569705566 /nfs/dbraw/zinc/70/55/66/569705566.db2.gz ULLCSSRCJTZPIA-UHFFFAOYSA-N 1 2 451.473 5.214 50 0 JKAALO CCOc1ccc(C[N@H+](Cc2nc(C(=O)NCc3ccco3)co2)[C@@H](C)c2ccccc2)cc1 ZINC000035704832 569707360 /nfs/dbraw/zinc/70/73/60/569707360.db2.gz ZQBZWUBIDPDUEA-FQEVSTJZSA-N 1 2 459.546 5.360 50 0 JKAALO CCOc1ccc(C[N@@H+](Cc2nc(C(=O)NCc3ccco3)co2)[C@@H](C)c2ccccc2)cc1 ZINC000035704832 569707361 /nfs/dbraw/zinc/70/73/61/569707361.db2.gz ZQBZWUBIDPDUEA-FQEVSTJZSA-N 1 2 459.546 5.360 50 0 JKAALO Cc1nc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)c(Cc2ccc(Cl)cc2)c(C)[nH+]1 ZINC000035768970 569710304 /nfs/dbraw/zinc/71/03/04/569710304.db2.gz XYVFZNWAHLBAHA-UHFFFAOYSA-N 1 2 489.834 5.607 50 0 JKAALO CCCCc1ccc(C(=O)N2CCN(c3nc(C)[nH+]c(C)c3Cc3ccc(Cl)cc3)CC2)cc1 ZINC000035768962 569710343 /nfs/dbraw/zinc/71/03/43/569710343.db2.gz ZWZSRRFNKIVNJD-UHFFFAOYSA-N 1 2 477.052 5.643 50 0 JKAALO CCc1[nH+]c(C)nc(N2CCN(C(=O)c3ccc4ccccc4c3)CC2)c1Cc1ccc(Cl)cc1 ZINC000035769190 569710455 /nfs/dbraw/zinc/71/04/55/569710455.db2.gz QENLXIQLWJRWBM-UHFFFAOYSA-N 1 2 485.031 5.707 50 0 JKAALO CCc1[nH+]c(C)nc(N2CCCN(C(=O)[C@@H](CC)c3ccccc3)CC2)c1Cc1ccccc1 ZINC000035769280 569710508 /nfs/dbraw/zinc/71/05/08/569710508.db2.gz CWWBKIRXJXVERY-VWLOTQADSA-N 1 2 456.634 5.171 50 0 JKAALO CCc1[nH+]c(C)nc(N2CCCN(C(=O)Nc3cccc4ccccc43)CC2)c1Cc1ccc(C)cc1 ZINC000035769395 569710513 /nfs/dbraw/zinc/71/05/13/569710513.db2.gz XAVCOOCAKDEMBN-UHFFFAOYSA-N 1 2 493.655 6.144 50 0 JKAALO CCCCc1ccc(C(=O)N2CCN(c3nc(C)[nH+]c(CC)c3Cc3ccc(OC)cc3)CC2)cc1 ZINC000035769207 569710517 /nfs/dbraw/zinc/71/05/17/569710517.db2.gz BDFDEFONWNWQET-UHFFFAOYSA-N 1 2 486.660 5.252 50 0 JKAALO CCc1[nH+]c(C)nc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)c1Cc1ccc(Cl)cc1 ZINC000035806967 569711609 /nfs/dbraw/zinc/71/16/09/569711609.db2.gz YFJZYWZLFUGQJI-UHFFFAOYSA-N 1 2 469.416 5.207 50 0 JKAALO CCCNC(=O)c1csc(C[N@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(C)cc2)n1 ZINC000035815645 569712439 /nfs/dbraw/zinc/71/24/39/569712439.db2.gz LOFCPDNVZPDHFL-UHFFFAOYSA-N 1 2 497.708 6.816 50 0 JKAALO CCCNC(=O)c1csc(C[N@@H+](CCC(c2ccccc2)c2ccccc2)Cc2ccc(C)cc2)n1 ZINC000035815645 569712440 /nfs/dbraw/zinc/71/24/40/569712440.db2.gz LOFCPDNVZPDHFL-UHFFFAOYSA-N 1 2 497.708 6.816 50 0 JKAALO C[C@@H](c1ccccc1)n1c(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc2ccsc21 ZINC000035843910 569714597 /nfs/dbraw/zinc/71/45/97/569714597.db2.gz HGYBOIJIHLCDMM-NJTIBFSMSA-N 1 2 455.627 5.783 50 0 JKAALO CC[C@H](C)[N@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1cccc(F)c1F ZINC000035844802 569715418 /nfs/dbraw/zinc/71/54/18/569715418.db2.gz WOFFLBJQCGWQOZ-FQEVSTJZSA-N 1 2 454.561 5.738 50 0 JKAALO CC[C@H](C)[N@@H+](CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1cccc(F)c1F ZINC000035844802 569715419 /nfs/dbraw/zinc/71/54/19/569715419.db2.gz WOFFLBJQCGWQOZ-FQEVSTJZSA-N 1 2 454.561 5.738 50 0 JKAALO CCn1cc([C@@H](CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c2cccc(F)c2)c2ccccc21 ZINC000035872399 569719347 /nfs/dbraw/zinc/71/93/47/569719347.db2.gz WOEXYIAYWUXQBT-CQMIANAGSA-N 1 2 495.642 6.180 50 0 JKAALO CCN(Cc1nn(-c2ccc(F)cc2)c2c1C[N@H+](Cc1ccc(F)cc1)CC2)C(=O)c1ccccc1 ZINC000035887268 569720826 /nfs/dbraw/zinc/72/08/26/569720826.db2.gz BJHRZJWSUVCVGK-UHFFFAOYSA-N 1 2 486.566 5.371 50 0 JKAALO CCN(Cc1nn(-c2ccc(F)cc2)c2c1C[N@@H+](Cc1ccc(F)cc1)CC2)C(=O)c1ccccc1 ZINC000035887268 569720827 /nfs/dbraw/zinc/72/08/27/569720827.db2.gz BJHRZJWSUVCVGK-UHFFFAOYSA-N 1 2 486.566 5.371 50 0 JKAALO Cc1cccc(Cc2c(C)[nH+]c(C)nc2N2CCN(C(=O)c3cccc4ccccc43)CC2)c1 ZINC000035887774 569721064 /nfs/dbraw/zinc/72/10/64/569721064.db2.gz IEHBMYBGLGQEHJ-UHFFFAOYSA-N 1 2 450.586 5.108 50 0 JKAALO Cc1nc(N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)c(Cc2ccccc2Cl)c(C)[nH+]1 ZINC000035887993 569721108 /nfs/dbraw/zinc/72/11/08/569721108.db2.gz JKKKVGAMNQLWAH-UHFFFAOYSA-N 1 2 477.052 5.598 50 0 JKAALO CC[C@@H](C(=O)N1CCN(c2nc(C)[nH+]c(C)c2Cc2ccccc2Cl)CC1)c1ccccc1 ZINC000035887987 569721123 /nfs/dbraw/zinc/72/11/23/569721123.db2.gz SVDMODSKYSENHZ-HSZRJFAPSA-N 1 2 463.025 5.180 50 0 JKAALO Cc1nc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c(Cc2ccccc2Cl)c(C)[nH+]1 ZINC000035887989 569721194 /nfs/dbraw/zinc/72/11/94/569721194.db2.gz OCPSVOFKYKUXJE-UHFFFAOYSA-N 1 2 489.834 5.607 50 0 JKAALO Cc1ccc([C@H](CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c2c[nH]c3ccccc32)cc1 ZINC000035888463 569721264 /nfs/dbraw/zinc/72/12/64/569721264.db2.gz NIGNKFFCKRRNLZ-WBYFNBFHSA-N 1 2 463.625 5.856 50 0 JKAALO CCc1c(C)[nH+]c(-c2cccc(C)c2)nc1N1CCN(C(=O)c2cccc3ccccc32)CC1 ZINC000035889754 569721498 /nfs/dbraw/zinc/72/14/98/569721498.db2.gz KZTJKFVZAZEHDU-UHFFFAOYSA-N 1 2 450.586 5.438 50 0 JKAALO Cc1[nH+]c(-c2cccc(C(F)(F)F)c2)nc(N2CCN(C(=O)C[C@@H](C)CC(C)(C)C)CC2)c1C ZINC000035889436 569721615 /nfs/dbraw/zinc/72/16/15/569721615.db2.gz BDKPLYJSSCVLER-QGZVFWFLSA-N 1 2 476.587 5.890 50 0 JKAALO Cc1[nH+]c(-c2ccc(Cl)cc2)nc(N2CCN(C(=O)c3ccc4ccccc4c3)CC2)c1C ZINC000035890167 569721677 /nfs/dbraw/zinc/72/16/77/569721677.db2.gz AIUHQGBCTSTFQE-UHFFFAOYSA-N 1 2 456.977 5.529 50 0 JKAALO CCCCc1ccc(C(=O)N2CCN(c3nc(-c4cccc(C)c4)[nH+]c(C)c3C(C)C)CC2)cc1 ZINC000035889921 569721701 /nfs/dbraw/zinc/72/17/01/569721701.db2.gz AVWJIVPRVGKBFN-UHFFFAOYSA-N 1 2 470.661 6.189 50 0 JKAALO Cc1cccc(-c2nc(N3CCN(C(=O)C[C@@H](C)CC(C)(C)C)CC3)c(C(C)C)c(C)[nH+]2)c1 ZINC000035889904 569721739 /nfs/dbraw/zinc/72/17/39/569721739.db2.gz PEHCLWSNXMFAGW-OAQYLSRUSA-N 1 2 450.671 5.995 50 0 JKAALO Cc1cccc(-c2nc(N3CCN(C(=O)Nc4ccc(C)c(C)c4)CC3)c(C(C)C)c(C)[nH+]2)c1 ZINC000035890706 569721805 /nfs/dbraw/zinc/72/18/05/569721805.db2.gz JSTVNISEFIVYHB-UHFFFAOYSA-N 1 2 457.622 5.855 50 0 JKAALO Cc1cccc(-c2nc(N3CCN(C(=O)Nc4c(C)cccc4C)CC3)c(C(C)C)c(C)[nH+]2)c1 ZINC000035890726 569721825 /nfs/dbraw/zinc/72/18/25/569721825.db2.gz GFFZWCIBJIHSEE-UHFFFAOYSA-N 1 2 457.622 5.855 50 0 JKAALO CCOc1ccc(NC(=O)N2CCN(c3nc(-c4cccc(C)c4)[nH+]c(C)c3C(C)C)CC2)cc1 ZINC000035890728 569721914 /nfs/dbraw/zinc/72/19/14/569721914.db2.gz KSLBUVYNYURGBU-UHFFFAOYSA-N 1 2 473.621 5.637 50 0 JKAALO Cc1ccc([C@H](CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)c2cn(C)c3ccccc23)cc1 ZINC000035891607 569722111 /nfs/dbraw/zinc/72/21/11/569722111.db2.gz YIYVUONOGGSPHE-IINUCZPTSA-N 1 2 477.652 5.866 50 0 JKAALO CCN(Cc1nn(-c2ccc(C)cc2)c2c1C[N@H+](Cc1ccc(F)cc1)CC2)C(=O)C1CCCCC1 ZINC000035927968 569730727 /nfs/dbraw/zinc/73/07/27/569730727.db2.gz MHQHZFFOITYNGP-UHFFFAOYSA-N 1 2 488.651 5.807 50 0 JKAALO CCN(Cc1nn(-c2ccc(C)cc2)c2c1C[N@@H+](Cc1ccc(F)cc1)CC2)C(=O)C1CCCCC1 ZINC000035927968 569730728 /nfs/dbraw/zinc/73/07/28/569730728.db2.gz MHQHZFFOITYNGP-UHFFFAOYSA-N 1 2 488.651 5.807 50 0 JKAALO C[N@@H+]1C[C@@H](c2ccc(Cl)c(Cl)c2)[C@]2(COc3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12 ZINC000096190135 569737186 /nfs/dbraw/zinc/73/71/86/569737186.db2.gz BTWLIFRLOVAGRN-ATANMQQVSA-N 1 2 479.363 5.132 50 0 JKAALO C[N@H+]1C[C@@H](c2ccc(Cl)c(Cl)c2)[C@]2(COc3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12 ZINC000096190135 569737187 /nfs/dbraw/zinc/73/71/87/569737187.db2.gz BTWLIFRLOVAGRN-ATANMQQVSA-N 1 2 479.363 5.132 50 0 JKAALO Cc1ccc(NC(=O)C2=C(c3ccc(C(C)C)cc3)n3c4ccccc4[nH+]c3N[C@H]2C)c(C)c1 ZINC000096191721 569737198 /nfs/dbraw/zinc/73/71/98/569737198.db2.gz DBSLKRHPOJJGES-FQEVSTJZSA-N 1 2 450.586 6.489 50 0 JKAALO O=C(c1cccc(F)c1)N(Cc1[nH+]ccn1Cc1ccc(Cl)cc1Cl)C[C@@H]1CCCO1 ZINC000035979687 569741632 /nfs/dbraw/zinc/74/16/32/569741632.db2.gz OUHJENGDSUVRRG-FQEVSTJZSA-N 1 2 462.352 5.199 50 0 JKAALO COc1ccc(N2C(=O)/C(=C/c3cccs3)N=C2SCc2cn3cccc(C)c3[nH+]2)cc1Cl ZINC000097653168 569745522 /nfs/dbraw/zinc/74/55/22/569745522.db2.gz IZFJHZINTDBJEP-NDENLUEZSA-N 1 2 495.029 6.043 50 0 JKAALO Cc1cc(N(C)C2CCCCC2)nc(SCc2cccc(C(=O)NCCc3ccccn3)c2)[nH+]1 ZINC000036029333 569751230 /nfs/dbraw/zinc/75/12/30/569751230.db2.gz OLOGGOMHQVIHAQ-UHFFFAOYSA-N 1 2 475.662 5.214 50 0 JKAALO CC[C@H](C)[C@@H]1[NH2+]C2(CCN(C(=O)c3ccc(Cl)cc3)CC2)N([C@@H](C)CCc2ccccc2)C1=O ZINC000036029674 569751333 /nfs/dbraw/zinc/75/13/33/569751333.db2.gz WFGZGJXWEGLBLW-WATLYSKOSA-N 1 2 482.068 5.140 50 0 JKAALO COc1cc2c(cc1OC)[C@H](CNC(=O)c1ccccc1Cl)[N@@H+](Cc1ccc(C)cc1)CC2 ZINC000036040964 569753474 /nfs/dbraw/zinc/75/34/74/569753474.db2.gz NVKRZKYFSAHNEQ-DEOSSOPVSA-N 1 2 464.993 5.195 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)c1cccc(Cl)c1)[N@H+](Cc1ccc(C)cc1)CC2 ZINC000036040981 569753470 /nfs/dbraw/zinc/75/34/70/569753470.db2.gz FVIQUVYDQRNJOH-XMMPIXPASA-N 1 2 464.993 5.195 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)c1cccc(Cl)c1)[N@@H+](Cc1ccc(C)cc1)CC2 ZINC000036040981 569753471 /nfs/dbraw/zinc/75/34/71/569753471.db2.gz FVIQUVYDQRNJOH-XMMPIXPASA-N 1 2 464.993 5.195 50 0 JKAALO COc1cc2c(cc1OC)[C@H](CNC(=O)c1ccccc1Cl)[N@H+](Cc1ccc(C)cc1)CC2 ZINC000036040964 569753473 /nfs/dbraw/zinc/75/34/73/569753473.db2.gz NVKRZKYFSAHNEQ-DEOSSOPVSA-N 1 2 464.993 5.195 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)c1cccc(Cl)c1)[N@H+](Cc1ccccc1F)CC2 ZINC000036041021 569753623 /nfs/dbraw/zinc/75/36/23/569753623.db2.gz VVEAZHDMWDVIES-HSZRJFAPSA-N 1 2 468.956 5.026 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)c1cccc(Cl)c1)[N@@H+](Cc1ccccc1F)CC2 ZINC000036041021 569753624 /nfs/dbraw/zinc/75/36/24/569753624.db2.gz VVEAZHDMWDVIES-HSZRJFAPSA-N 1 2 468.956 5.026 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)c1ccccc1Cl)[N@H+](Cc1ccccc1F)CC2 ZINC000036041003 569753696 /nfs/dbraw/zinc/75/36/96/569753696.db2.gz MHHYDURYVGEEHO-HSZRJFAPSA-N 1 2 468.956 5.026 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](CNC(=O)c1ccccc1Cl)[N@@H+](Cc1ccccc1F)CC2 ZINC000036041003 569753698 /nfs/dbraw/zinc/75/36/98/569753698.db2.gz MHHYDURYVGEEHO-HSZRJFAPSA-N 1 2 468.956 5.026 50 0 JKAALO COc1cc2c(cc1OC)[C@@H]([C@H](C)NC(=O)c1ccccc1Cl)[N@H+](Cc1ccc(F)cc1)CC2 ZINC000036042923 569754169 /nfs/dbraw/zinc/75/41/69/569754169.db2.gz XXBZVPZPMNYSSG-MRDQGFSESA-N 1 2 482.983 5.414 50 0 JKAALO COc1cc2c(cc1OC)[C@@H]([C@H](C)NC(=O)c1ccccc1Cl)[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000036042923 569754171 /nfs/dbraw/zinc/75/41/71/569754171.db2.gz XXBZVPZPMNYSSG-MRDQGFSESA-N 1 2 482.983 5.414 50 0 JKAALO COc1cc2c(cc1OC)[C@@H]([C@@H](C)NC(=O)c1ccc(C)cc1)[N@H+](Cc1ccc(F)cc1)CC2 ZINC000036042932 569754199 /nfs/dbraw/zinc/75/41/99/569754199.db2.gz LAHGLKOMEZTPJG-XHCCPWGMSA-N 1 2 462.565 5.069 50 0 JKAALO COc1cc2c(cc1OC)[C@@H]([C@@H](C)NC(=O)c1ccc(C)cc1)[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000036042932 569754200 /nfs/dbraw/zinc/75/42/00/569754200.db2.gz LAHGLKOMEZTPJG-XHCCPWGMSA-N 1 2 462.565 5.069 50 0 JKAALO COc1cc2c(cc1OC)[C@H]([C@@H](C)NC(=O)c1ccccc1Cl)[N@H+](Cc1ccc(F)cc1)CC2 ZINC000036042926 569754239 /nfs/dbraw/zinc/75/42/39/569754239.db2.gz XXBZVPZPMNYSSG-QUGAMOGWSA-N 1 2 482.983 5.414 50 0 JKAALO COc1cc2c(cc1OC)[C@H]([C@@H](C)NC(=O)c1ccccc1Cl)[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000036042926 569754241 /nfs/dbraw/zinc/75/42/41/569754241.db2.gz XXBZVPZPMNYSSG-QUGAMOGWSA-N 1 2 482.983 5.414 50 0 JKAALO COc1cc2c(cc1OC)[C@@H]([C@H](C)NC(=O)c1cccc(Cl)c1)[N@H+](Cc1ccccc1F)CC2 ZINC000036043057 569754369 /nfs/dbraw/zinc/75/43/69/569754369.db2.gz MROYYMRTGHKPSN-MRDQGFSESA-N 1 2 482.983 5.414 50 0 JKAALO COc1cc2c(cc1OC)[C@@H]([C@H](C)NC(=O)c1cccc(Cl)c1)[N@@H+](Cc1ccccc1F)CC2 ZINC000036043057 569754371 /nfs/dbraw/zinc/75/43/71/569754371.db2.gz MROYYMRTGHKPSN-MRDQGFSESA-N 1 2 482.983 5.414 50 0 JKAALO COc1cccc(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2[C@@H](C)NC(=O)c2ccccc2Cl)c1 ZINC000036043070 569754465 /nfs/dbraw/zinc/75/44/65/569754465.db2.gz QAHUJBUMKROACP-DNOBIOAJSA-N 1 2 495.019 5.284 50 0 JKAALO COc1cccc(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@H]2[C@@H](C)NC(=O)c2ccccc2Cl)c1 ZINC000036043070 569754466 /nfs/dbraw/zinc/75/44/66/569754466.db2.gz QAHUJBUMKROACP-DNOBIOAJSA-N 1 2 495.019 5.284 50 0 JKAALO COc1ccc(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2[C@H](C)NC(=O)c2ccccc2Cl)cc1 ZINC000036042993 569754480 /nfs/dbraw/zinc/75/44/80/569754480.db2.gz UWBOXRORWUAVNU-MYUZEXMDSA-N 1 2 495.019 5.284 50 0 JKAALO COc1ccc(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2[C@H](C)NC(=O)c2ccccc2Cl)cc1 ZINC000036042993 569754481 /nfs/dbraw/zinc/75/44/81/569754481.db2.gz UWBOXRORWUAVNU-MYUZEXMDSA-N 1 2 495.019 5.284 50 0 JKAALO COc1cc2c(cc1OC)[C@@H]([C@@H](C)NC(=O)c1cccc(Cl)c1)[N@H+](Cc1cccc(F)c1)CC2 ZINC000036042984 569754501 /nfs/dbraw/zinc/75/45/01/569754501.db2.gz YYAKFMUAVCYAQZ-WGDIFIGCSA-N 1 2 482.983 5.414 50 0 JKAALO COc1cc2c(cc1OC)[C@@H]([C@@H](C)NC(=O)c1cccc(Cl)c1)[N@@H+](Cc1cccc(F)c1)CC2 ZINC000036042984 569754502 /nfs/dbraw/zinc/75/45/02/569754502.db2.gz YYAKFMUAVCYAQZ-WGDIFIGCSA-N 1 2 482.983 5.414 50 0 JKAALO CC[C@H](NC(=O)c1ccc(OC)cc1)[C@@H]1c2cc(OC)c(OC)cc2CC[N@H+]1Cc1ccc(F)cc1 ZINC000036048215 569755923 /nfs/dbraw/zinc/75/59/23/569755923.db2.gz ANTKRTRVMRFMHB-LSYYVWMOSA-N 1 2 492.591 5.160 50 0 JKAALO CC[C@H](NC(=O)c1ccc(OC)cc1)[C@@H]1c2cc(OC)c(OC)cc2CC[N@@H+]1Cc1ccc(F)cc1 ZINC000036048215 569755924 /nfs/dbraw/zinc/75/59/24/569755924.db2.gz ANTKRTRVMRFMHB-LSYYVWMOSA-N 1 2 492.591 5.160 50 0 JKAALO C[C@@H](CCc1ccccc1)NC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)Nc2cccc(Cl)c2)CC1 ZINC000036310583 569759404 /nfs/dbraw/zinc/75/94/04/569759404.db2.gz JTTHZEGULWSHHL-LVXARBLLSA-N 1 2 497.083 5.186 50 0 JKAALO CC[C@@H](C(=O)N1CC[NH+]([C@H](C(=O)Nc2cccc(Cl)c2)C2CCCC2)CC1)c1ccccc1 ZINC000036311635 569759620 /nfs/dbraw/zinc/75/96/20/569759620.db2.gz DBXMEHXHYFNOLV-RPBOFIJWSA-N 1 2 468.041 5.175 50 0 JKAALO CC(C)c1ccc(NC(=O)[C@@H](C2CCCC2)[NH+]2CCN(C(=O)c3ccc(F)cc3F)CC2)cc1 ZINC000036311810 569759704 /nfs/dbraw/zinc/75/97/04/569759704.db2.gz FYKDTZOGSYYAJH-RUZDIDTESA-N 1 2 469.576 5.044 50 0 JKAALO CC(C)(C)c1ccc(C(=O)N2CC[NH+]([C@@H](C(=O)Nc3cccc(F)c3)C3CCCC3)CC2)cc1 ZINC000036311863 569759738 /nfs/dbraw/zinc/75/97/38/569759738.db2.gz IYQFLFXUMPCOCD-RUZDIDTESA-N 1 2 465.613 5.079 50 0 JKAALO CC[C@@H](C(=O)N1CC[NH+]([C@@H](C(=O)Nc2ccc(C(C)C)cc2)C2CCCC2)CC1)c1ccccc1 ZINC000036311809 569759752 /nfs/dbraw/zinc/75/97/52/569759752.db2.gz AORRLBCYCNIYPX-VSGBNLITSA-N 1 2 475.677 5.645 50 0 JKAALO CC(C)c1ccc(NC(=O)[C@@H](C2CCCC2)[NH+]2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1 ZINC000036311768 569759764 /nfs/dbraw/zinc/75/97/64/569759764.db2.gz HYUOHQQDQFPMKO-RUZDIDTESA-N 1 2 468.041 5.419 50 0 JKAALO CC[C@H](C(=O)N1CC[NH+]([C@@H](C(=O)Nc2ccc(C(C)C)cc2)C2CCCC2)CC1)c1ccccc1 ZINC000036311808 569759768 /nfs/dbraw/zinc/75/97/68/569759768.db2.gz AORRLBCYCNIYPX-WUFINQPMSA-N 1 2 475.677 5.645 50 0 JKAALO CCCC(=O)OC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)noc1N(CC)CC)Cc1ccccc1F ZINC000036313059 569760625 /nfs/dbraw/zinc/76/06/25/569760625.db2.gz YCTCQIKTTFAHGP-QHCPKHFHSA-N 1 2 497.611 5.033 50 0 JKAALO CCCC(=O)OC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)noc1N(CC)CC)Cc1ccccc1F ZINC000036313059 569760626 /nfs/dbraw/zinc/76/06/26/569760626.db2.gz YCTCQIKTTFAHGP-QHCPKHFHSA-N 1 2 497.611 5.033 50 0 JKAALO COc1ccc([C@@H]2CC(c3ccc(C)c(C)c3)=NN2C(=O)C[N@@H+]2CCc3ccccc3C2)c(OC)c1 ZINC000036344212 569766842 /nfs/dbraw/zinc/76/68/42/569766842.db2.gz MJNNMAXICCFOCY-NDEPHWFRSA-N 1 2 483.612 5.057 50 0 JKAALO COc1ccc([C@@H]2CC(c3ccc(C)c(C)c3)=NN2C(=O)C[N@H+]2CCc3ccccc3C2)c(OC)c1 ZINC000036344212 569766843 /nfs/dbraw/zinc/76/68/43/569766843.db2.gz MJNNMAXICCFOCY-NDEPHWFRSA-N 1 2 483.612 5.057 50 0 JKAALO CCOC[C@@H](O)C[N@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036346182 569769008 /nfs/dbraw/zinc/76/90/08/569769008.db2.gz XTNJIUQHIOOWQW-DEOSSOPVSA-N 1 2 475.589 5.274 50 0 JKAALO CCOC[C@@H](O)C[N@@H+](Cc1ccco1)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036346182 569769009 /nfs/dbraw/zinc/76/90/09/569769009.db2.gz XTNJIUQHIOOWQW-DEOSSOPVSA-N 1 2 475.589 5.274 50 0 JKAALO Clc1ccc([C@H]2c3cccn3CCC[N@H+]2Cc2cccc(Oc3ccccc3)c2)cc1Cl ZINC000036347480 569770984 /nfs/dbraw/zinc/77/09/84/569770984.db2.gz LRNDRYQNIBOTPM-MHZLTWQESA-N 1 2 463.408 7.583 50 0 JKAALO Clc1ccc([C@H]2c3cccn3CCC[N@@H+]2Cc2cccc(Oc3ccccc3)c2)cc1Cl ZINC000036347480 569770985 /nfs/dbraw/zinc/77/09/85/569770985.db2.gz LRNDRYQNIBOTPM-MHZLTWQESA-N 1 2 463.408 7.583 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](CC(=O)Nc1c(C)nn(-c3ccccc3)c1C)CC2 ZINC000036446994 569775999 /nfs/dbraw/zinc/77/59/99/569775999.db2.gz MNOAFPNBWSMQQW-SSEXGKCCSA-N 1 2 496.611 5.093 50 0 JKAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](CC(=O)Nc1c(C)nn(-c3ccccc3)c1C)CC2 ZINC000036446994 569776001 /nfs/dbraw/zinc/77/60/01/569776001.db2.gz MNOAFPNBWSMQQW-SSEXGKCCSA-N 1 2 496.611 5.093 50 0 JKAALO COc1ccc(-c2cc(C(F)F)nc(N3CC[NH+](Cc4cccc(Cl)c4)CC3)n2)cc1OC ZINC000036613964 569778049 /nfs/dbraw/zinc/77/80/49/569778049.db2.gz NQZTVHSAYZNQEC-UHFFFAOYSA-N 1 2 474.939 5.074 50 0 JKAALO c1sc(Nc2ccccc2)nc1CSc1nnc(C[NH+]2CCCCC2)n1Cc1ccccc1 ZINC000036723680 569780391 /nfs/dbraw/zinc/78/03/91/569780391.db2.gz YHFWDZIWMNHNLD-UHFFFAOYSA-N 1 2 476.675 5.805 50 0 JKAALO COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2C[NH+]2CCN(C(=O)C3CCCC3)CC2)c1 ZINC000037384746 569785826 /nfs/dbraw/zinc/78/58/26/569785826.db2.gz QZAYFZMJECYVPP-UHFFFAOYSA-N 1 2 494.639 5.511 50 0 JKAALO COc1ccc(NC(=O)CCn2c(Cc3ccc(F)cc3)[nH+]c3cc(C)c(C)cc32)cc1OC ZINC000037397341 569786680 /nfs/dbraw/zinc/78/66/80/569786680.db2.gz RKTHQHPCZFWWGH-UHFFFAOYSA-N 1 2 461.537 5.429 50 0 JKAALO Cc1cc2[nH+]c(Cc3ccccc3Cl)n(CC(=O)N3CCN(c4ccccc4F)CC3)c2cc1C ZINC000037397637 569786903 /nfs/dbraw/zinc/78/69/03/569786903.db2.gz REZZIGIKYJGQEL-UHFFFAOYSA-N 1 2 491.010 5.385 50 0 JKAALO CCC[C@@H](C(=O)NCc1cccnc1)n1c2cc(C)c(C)cc2[nH+]c1Cc1ccccc1Cl ZINC000037398307 569787039 /nfs/dbraw/zinc/78/70/39/569787039.db2.gz APCQQGRDOGAFNH-DEOSSOPVSA-N 1 2 461.009 5.950 50 0 JKAALO Cc1cc2[nH+]c(Cc3ccccc3)n(Cc3ccc(C(=O)NCc4ccccn4)cc3)c2cc1C ZINC000037398732 569787335 /nfs/dbraw/zinc/78/73/35/569787335.db2.gz OSVWBQKROFNUKG-UHFFFAOYSA-N 1 2 460.581 5.617 50 0 JKAALO COc1ccc2c(c1)sc1nc(-c3ccccc3)c(C[NH+]3CCN(C(=O)CC(C)(C)C)CC3)n21 ZINC000037399596 569787852 /nfs/dbraw/zinc/78/78/52/569787852.db2.gz WCRBFJWABNHJSD-UHFFFAOYSA-N 1 2 476.646 5.305 50 0 JKAALO FC(F)(F)c1cccc([C@@H]2c3cccn3CCC[N@H+]2Cc2cccc(Oc3ccccc3)c2)c1 ZINC000037522258 569792941 /nfs/dbraw/zinc/79/29/41/569792941.db2.gz UWGLMPJMIAFJBZ-HHHXNRCGSA-N 1 2 462.515 7.295 50 0 JKAALO FC(F)(F)c1cccc([C@@H]2c3cccn3CCC[N@@H+]2Cc2cccc(Oc3ccccc3)c2)c1 ZINC000037522258 569792942 /nfs/dbraw/zinc/79/29/42/569792942.db2.gz UWGLMPJMIAFJBZ-HHHXNRCGSA-N 1 2 462.515 7.295 50 0 JKAALO Cc1ccc(N(C2CC[NH+](Cc3c(F)cccc3F)CC2)S(=O)(=O)c2ccccc2)cc1 ZINC000037570539 569795721 /nfs/dbraw/zinc/79/57/21/569795721.db2.gz NENLQLNAFZNLOM-UHFFFAOYSA-N 1 2 456.558 5.133 50 0 JKAALO Cc1ccccc1S(=O)(=O)N(c1ccc(F)cc1)C1CC[NH+](Cc2ccc(F)cc2F)CC1 ZINC000037587460 569796699 /nfs/dbraw/zinc/79/66/99/569796699.db2.gz SAXBUFIFZCHSIF-UHFFFAOYSA-N 1 2 474.548 5.272 50 0 JKAALO O=S(=O)(c1ccc(F)cc1)N(c1ccc(F)cc1)C1CC[NH+](Cc2ccc(F)cc2F)CC1 ZINC000037588146 569796850 /nfs/dbraw/zinc/79/68/50/569796850.db2.gz SCFJJCBFVAIGHK-UHFFFAOYSA-N 1 2 478.511 5.103 50 0 JKAALO CCOc1ccc([C@@H](c2c(C)c(C)sc2NC(=O)c2cccs2)[NH+]2CCOCC2)cc1 ZINC000038546095 569802686 /nfs/dbraw/zinc/80/26/86/569802686.db2.gz XXOLVHPZBOKNJS-QFIPXVFZSA-N 1 2 456.633 5.499 50 0 JKAALO CCN1CC[NH+]([C@H](c2c(NC(=O)c3ccco3)sc3c2CCCC3)c2ccc(C)cc2)CC1 ZINC000038546592 569803439 /nfs/dbraw/zinc/80/34/39/569803439.db2.gz OVVMJBQNJBLSID-VWLOTQADSA-N 1 2 463.647 5.508 50 0 JKAALO Cc1sc(NC(=O)c2cccs2)c([C@H](c2ccc(C(C)C)cc2)[NH+]2CCN(C)CC2)c1C ZINC000038546756 569803510 /nfs/dbraw/zinc/80/35/10/569803510.db2.gz MVDJQVJNSQZFSE-DEOSSOPVSA-N 1 2 467.704 6.139 50 0 JKAALO O=C(Nc1sc2c(c1[C@@H](c1ccccn1)[NH+]1CCN(c3ccccn3)CC1)CCCC2)c1ccco1 ZINC000038546639 569803515 /nfs/dbraw/zinc/80/35/15/569803515.db2.gz ATEFIAQBTOVGGH-AREMUKBSSA-N 1 2 499.640 5.174 50 0 JKAALO O=C(Nc1sc2c(c1[C@@H](c1ccncc1)[NH+]1CCN(c3ccccn3)CC1)CCCC2)c1ccco1 ZINC000038546833 569803636 /nfs/dbraw/zinc/80/36/36/569803636.db2.gz IJJWSCAYAARLCN-AREMUKBSSA-N 1 2 499.640 5.174 50 0 JKAALO O=C(Nc1sc2c(c1[C@H](Nc1cccc[nH+]1)c1ccc(Cl)cc1)CCCC2)c1ccco1 ZINC000038547307 569803920 /nfs/dbraw/zinc/80/39/20/569803920.db2.gz LMQDQRZQRPCHCP-HSZRJFAPSA-N 1 2 463.990 6.722 50 0 JKAALO COc1ccccc1[C@H](Nc1cccc[nH+]1)c1c2c(sc1NC(=O)c1ccccc1)CCCC2 ZINC000038547477 569803974 /nfs/dbraw/zinc/80/39/74/569803974.db2.gz GWGLKXITGSQQFF-SANMLTNESA-N 1 2 469.610 6.484 50 0 JKAALO COc1cccc([C@@H](Nc2cccc[nH+]2)c2c(C)c(C)sc2NC(=O)c2ccco2)c1OC ZINC000038547692 569804417 /nfs/dbraw/zinc/80/44/17/569804417.db2.gz PEPAEPRYUYRVTJ-JOCHJYFZSA-N 1 2 463.559 5.824 50 0 JKAALO O=C(Nc1sc2c(c1[C@H](Nc1cccc[nH+]1)c1ccc(OC(F)F)cc1)CCCC2)c1ccco1 ZINC000038550656 569804879 /nfs/dbraw/zinc/80/48/79/569804879.db2.gz WNWOWZVWRVZZBT-HSZRJFAPSA-N 1 2 495.551 6.670 50 0 JKAALO CSc1ccc([C@H](Nc2cccc[nH+]2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)cc1 ZINC000038550646 569804914 /nfs/dbraw/zinc/80/49/14/569804914.db2.gz RFCCIQRWSULTMU-DEOSSOPVSA-N 1 2 475.639 6.791 50 0 JKAALO COc1ccccc1[C@@H](Nc1cccc[nH+]1)c1c(NC(=O)c2ccco2)sc2c1CCCC2 ZINC000038550613 569804948 /nfs/dbraw/zinc/80/49/48/569804948.db2.gz QKFUNTKHYZLGKQ-XMMPIXPASA-N 1 2 459.571 6.077 50 0 JKAALO CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCc2cn3cc(C)ccc3[nH+]2)cc1 ZINC000039593095 569810926 /nfs/dbraw/zinc/81/09/26/569810926.db2.gz PMIIEZFUKGFCRH-UHFFFAOYSA-N 1 2 455.587 5.505 50 0 JKAALO Cc1cccc(Nc2nn(C[NH+]3CCC(C(=O)Nc4ccc(Cl)cn4)CC3)c(=S)s2)c1 ZINC000040149227 569818828 /nfs/dbraw/zinc/81/88/28/569818828.db2.gz WYOCHXJLOHOMBR-UHFFFAOYSA-N 1 2 475.043 5.083 50 0 JKAALO O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(-c2cn3c([nH+]2)CCCC3)cc1 ZINC000040156460 569821324 /nfs/dbraw/zinc/82/13/24/569821324.db2.gz VJYNPFBNVMMZHW-FQEVSTJZSA-N 1 2 486.519 5.347 50 0 JKAALO O=C(NCc1ccco1)c1coc(C[N@@H+](Cc2cccc(Oc3ccccc3)c2)CC2CC2)n1 ZINC000040402301 569827820 /nfs/dbraw/zinc/82/78/20/569827820.db2.gz RTKSQIFMKHZQTD-UHFFFAOYSA-N 1 2 457.530 5.402 50 0 JKAALO O=C(NCc1ccco1)c1coc(C[N@H+](Cc2cccc(Oc3ccccc3)c2)CC2CC2)n1 ZINC000040402301 569827822 /nfs/dbraw/zinc/82/78/22/569827822.db2.gz RTKSQIFMKHZQTD-UHFFFAOYSA-N 1 2 457.530 5.402 50 0 JKAALO CC(C)(C)c1ccc(C(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4Cl)CC3)nc2)cc1 ZINC000040415862 569828037 /nfs/dbraw/zinc/82/80/37/569828037.db2.gz HZGOCFQJWXIXKE-UHFFFAOYSA-N 1 2 463.025 5.607 50 0 JKAALO C[C@@H]1CCC[C@@H](NC(=O)C2CCN(c3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)[C@H]1C ZINC000103665642 569836934 /nfs/dbraw/zinc/83/69/34/569836934.db2.gz TVRZFFOZEAJNDA-JXALWOEJSA-N 1 2 462.613 5.381 50 0 JKAALO O=C(C[N@H+]1Cc2ccccc2O[C@@H](c2ccsc2)C1)N1CCC[C@H]1c1nc2cc(F)ccc2[nH]1 ZINC000104377513 569845464 /nfs/dbraw/zinc/84/54/64/569845464.db2.gz PRNUSSOUKCTDRZ-LADGPHEKSA-N 1 2 476.577 5.063 50 0 JKAALO O=C(C[N@@H+]1Cc2ccccc2O[C@@H](c2ccsc2)C1)N1CCC[C@H]1c1nc2cc(F)ccc2[nH]1 ZINC000104377513 569845465 /nfs/dbraw/zinc/84/54/65/569845465.db2.gz PRNUSSOUKCTDRZ-LADGPHEKSA-N 1 2 476.577 5.063 50 0 JKAALO CC[C@H](C)[C@H]1[NH2+]C2(CCN(C(=O)c3ccc(Cl)cc3)CC2)N([C@H](C)CCc2ccccc2)C1=O ZINC000104950038 569847788 /nfs/dbraw/zinc/84/77/88/569847788.db2.gz WFGZGJXWEGLBLW-BPYKYCOYSA-N 1 2 482.068 5.140 50 0 JKAALO Cc1ccccc1OC[C@H](O)C[N@@H+](Cc1ccccc1Cl)C[C@H]1CC(c2ccc(F)cc2)=NO1 ZINC000104983363 569848343 /nfs/dbraw/zinc/84/83/43/569848343.db2.gz PQOAVNRXXKUVDS-DNQXCXABSA-N 1 2 482.983 5.223 50 0 JKAALO Cc1ccccc1OC[C@H](O)C[N@H+](Cc1ccccc1Cl)C[C@H]1CC(c2ccc(F)cc2)=NO1 ZINC000104983363 569848344 /nfs/dbraw/zinc/84/83/44/569848344.db2.gz PQOAVNRXXKUVDS-DNQXCXABSA-N 1 2 482.983 5.223 50 0 JKAALO O=C(C[N@H+]1Cc2ccccc2O[C@@H](c2ccsc2)C1)N1CCCC[C@H]1c1nc2cc(F)ccc2[nH]1 ZINC000052509553 569852372 /nfs/dbraw/zinc/85/23/72/569852372.db2.gz ACQBQMCFXOWWJF-UKILVPOCSA-N 1 2 490.604 5.453 50 0 JKAALO O=C(C[N@@H+]1Cc2ccccc2O[C@@H](c2ccsc2)C1)N1CCCC[C@H]1c1nc2cc(F)ccc2[nH]1 ZINC000052509553 569852373 /nfs/dbraw/zinc/85/23/73/569852373.db2.gz ACQBQMCFXOWWJF-UKILVPOCSA-N 1 2 490.604 5.453 50 0 JKAALO Cc1ccc2[nH]c(CC[C@H](C)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@]34C)[nH+]c2c1 ZINC000118915781 569863039 /nfs/dbraw/zinc/86/30/39/569863039.db2.gz YBTASYSZWGVCAL-SYQHEAPPSA-N 1 2 478.721 6.431 50 0 JKAALO Cc1ccc2[nH+]c(CC[C@H](C)[C@H]3CC[C@H]4[C@@H]5CC[C@@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H](O)[C@]34C)[nH]c2c1 ZINC000118915781 569863040 /nfs/dbraw/zinc/86/30/40/569863040.db2.gz YBTASYSZWGVCAL-SYQHEAPPSA-N 1 2 478.721 6.431 50 0 JKAALO Cc1cc(N2C[C@H](C)C[C@@H](C)C2)[nH+]c2ccc(NC(=O)CCC(=O)N3C[C@H](C)C[C@H](C)C3)cc12 ZINC000169704484 569871588 /nfs/dbraw/zinc/87/15/88/569871588.db2.gz PTGDPMPPSLNYKW-NCYKPQTJSA-N 1 2 464.654 5.249 50 0 JKAALO COC(=O)CN1C(c2cccc(OC)c2)=[NH+]c2ccc(Br)cc2[C@@H]1c1ccccc1 ZINC000170602104 569872782 /nfs/dbraw/zinc/87/27/82/569872782.db2.gz JOFCWWQPICBVIA-QHCPKHFHSA-N 1 2 465.347 5.114 50 0 JKAALO Cc1[nH]c2ccc(NC(=O)CCCCCN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@@H]43)cc2[nH+]1 ZINC000217849600 569881834 /nfs/dbraw/zinc/88/18/34/569881834.db2.gz RYFFOTUTDJJEOQ-HHHXNRCGSA-N 1 2 493.567 5.185 50 0 biogenic JKAALO C[C@@H](C(=O)Nc1ccc(Cl)cc1Cl)[N@@H+]1CCC[C@@H](c2nnc3ccc(C(F)(F)F)cn32)C1 ZINC000229845432 570041474 /nfs/dbraw/zinc/04/14/74/570041474.db2.gz ZXMMZGLBCBZYHY-QWHCGFSZSA-N 1 2 486.325 5.262 50 0 JKAALO C[C@@H](C(=O)Nc1ccc(Cl)cc1Cl)[N@H+]1CCC[C@@H](c2nnc3ccc(C(F)(F)F)cn32)C1 ZINC000229845432 570041475 /nfs/dbraw/zinc/04/14/75/570041475.db2.gz ZXMMZGLBCBZYHY-QWHCGFSZSA-N 1 2 486.325 5.262 50 0 JKAALO Cc1ccc(C(=O)[C@@H]2C[N@@H+](C)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)c2ccc(C)cc2)cc1 ZINC000229884246 570041809 /nfs/dbraw/zinc/04/18/09/570041809.db2.gz INDKDCSHSMWSOF-VJTSUQJLSA-N 1 2 466.408 6.595 50 0 JKAALO Cc1ccc(C(=O)[C@@H]2C[N@H+](C)[C@@H](c3ccc(Cl)cc3Cl)[C@H]2C(=O)c2ccc(C)cc2)cc1 ZINC000229884246 570041810 /nfs/dbraw/zinc/04/18/10/570041810.db2.gz INDKDCSHSMWSOF-VJTSUQJLSA-N 1 2 466.408 6.595 50 0 JKAALO CCCC[C@H](CC)C(=O)N1CCN(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)C[C@@H]1C ZINC000245326609 570064905 /nfs/dbraw/zinc/06/49/05/570064905.db2.gz GKCCLEOGMZHULV-NOMHHCBYSA-N 1 2 499.696 5.110 50 0 JKAALO CCCC[C@H](CC)C(=O)N1CCN(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)C[C@@H]1C ZINC000245326609 570064907 /nfs/dbraw/zinc/06/49/07/570064907.db2.gz GKCCLEOGMZHULV-NOMHHCBYSA-N 1 2 499.696 5.110 50 0 JKAALO C[N@@H+]1C[C@H](c2ccc(Cl)c(Cl)c2)[C@]2(COc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000247722664 570069042 /nfs/dbraw/zinc/06/90/42/570069042.db2.gz BTWLIFRLOVAGRN-YKQNXRHISA-N 1 2 479.363 5.132 50 0 JKAALO C[N@H+]1C[C@H](c2ccc(Cl)c(Cl)c2)[C@]2(COc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12 ZINC000247722664 570069043 /nfs/dbraw/zinc/06/90/43/570069043.db2.gz BTWLIFRLOVAGRN-YKQNXRHISA-N 1 2 479.363 5.132 50 0 JKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000247749708 570069212 /nfs/dbraw/zinc/06/92/12/570069212.db2.gz RRBLMQDNOVZMLU-YCAMKHIRSA-N 1 2 495.406 5.520 50 0 JKAALO O=C(c1ccc(Cl)cc1Cl)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000247749708 570069213 /nfs/dbraw/zinc/06/92/13/570069213.db2.gz RRBLMQDNOVZMLU-YCAMKHIRSA-N 1 2 495.406 5.520 50 0 JKAALO O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[N@@H+]1CCc2sccc2[C@H]1c1cccs1 ZINC000252444510 570080775 /nfs/dbraw/zinc/08/07/75/570080775.db2.gz PHMQXRAVPWYVOC-LSYYVWMOSA-N 1 2 499.661 5.405 50 0 JKAALO O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[N@H+]1CCc2sccc2[C@H]1c1cccs1 ZINC000252444510 570080776 /nfs/dbraw/zinc/08/07/76/570080776.db2.gz PHMQXRAVPWYVOC-LSYYVWMOSA-N 1 2 499.661 5.405 50 0 JKAALO Cn1cc[nH+]c1[C@H](c1ccccc1)N1CC(=O)C(c2nc(-c3ccc(Cl)cc3)cs2)=C1N ZINC000252549424 570083333 /nfs/dbraw/zinc/08/33/33/570083333.db2.gz REJQXDVTDCYJNI-NRFANRHFSA-N 1 2 461.978 5.549 50 0 JKAALO Cc1ccc2[nH]c(CC[C@@H](C)[C@@H]3CC[C@@H]4[C@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@@H]5C[C@@H](O)[C@@]43C)[nH+]c2c1 ZINC000253532444 570103183 /nfs/dbraw/zinc/10/31/83/570103183.db2.gz YBTASYSZWGVCAL-ZQQOQWKUSA-N 1 2 478.721 6.431 50 0 JKAALO Cc1ccc2[nH+]c(CC[C@@H](C)[C@@H]3CC[C@@H]4[C@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@@H]5C[C@@H](O)[C@@]43C)[nH]c2c1 ZINC000253532444 570103184 /nfs/dbraw/zinc/10/31/84/570103184.db2.gz YBTASYSZWGVCAL-ZQQOQWKUSA-N 1 2 478.721 6.431 50 0 JKAALO