smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH2+]=C1c2ccccc2CN1c1ccc(S(=O)(=O)c2ccc(N3Cc4ccccc4C3=[NH2+])cc2)cc1 ZINC000003237983 194247703 /nfs/dbraw/zinc/24/77/03/194247703.db2.gz RZIOICBOPORUOO-UHFFFAOYSA-N 2 2 478.577 5.211 50 0 JKAALP CCCC[N@H+](C)CCCNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2cc(C)ccc2C)CC1 ZINC000021159771 195286597 /nfs/dbraw/zinc/28/65/97/195286597.db2.gz PBSIHOQVSXAGPU-UHFFFAOYSA-N 2 2 489.708 5.156 50 0 JKAALP CCCC[N@@H+](C)CCCNC(=O)C1CCN(c2[nH+]c3ccccc3n2Cc2cc(C)ccc2C)CC1 ZINC000021159771 195286598 /nfs/dbraw/zinc/28/65/98/195286598.db2.gz PBSIHOQVSXAGPU-UHFFFAOYSA-N 2 2 489.708 5.156 50 0 JKAALP CC(C)[NH+]1CCC([N@@H+]2CCOc3ccc([C@@H](O)C(c4ccccc4)c4ccccc4)cc3C2)CC1 ZINC000014997459 519670529 /nfs/dbraw/zinc/67/05/29/519670529.db2.gz JDWGVWGJOVKQBO-WJOKGBTCSA-N 2 2 470.657 5.619 50 0 JKAALP CC(C)[NH+]1CCC([N@H+]2CCOc3ccc([C@@H](O)C(c4ccccc4)c4ccccc4)cc3C2)CC1 ZINC000014997459 519670532 /nfs/dbraw/zinc/67/05/32/519670532.db2.gz JDWGVWGJOVKQBO-WJOKGBTCSA-N 2 2 470.657 5.619 50 0 JKAALP Cc1ccc(-c2cc3c(c(OC[C@H]4CCC[N@@H+](C)C4)c2)OCC[NH+](Cc2ccccn2)C3)s1 ZINC000014879911 525740914 /nfs/dbraw/zinc/74/09/14/525740914.db2.gz MPENQEKTJNAPLD-NRFANRHFSA-N 2 2 463.647 5.234 50 0 JKAALP Cc1ccc(-c2cc3c(c(OC[C@H]4CCC[N@H+](C)C4)c2)OCC[NH+](Cc2ccccn2)C3)s1 ZINC000014879911 525740922 /nfs/dbraw/zinc/74/09/22/525740922.db2.gz MPENQEKTJNAPLD-NRFANRHFSA-N 2 2 463.647 5.234 50 0 JKAALP Cc1ccc(-c2cc3c(c(OC[C@H]4CCC[NH+](C)C4)c2)OCC[N@H+](Cc2ccccn2)C3)s1 ZINC000014879911 525740931 /nfs/dbraw/zinc/74/09/31/525740931.db2.gz MPENQEKTJNAPLD-NRFANRHFSA-N 2 2 463.647 5.234 50 0 JKAALP Cc1ccc(-c2cc3c(c(OC[C@H]4CCC[NH+](C)C4)c2)OCC[N@@H+](Cc2ccccn2)C3)s1 ZINC000014879911 525740935 /nfs/dbraw/zinc/74/09/35/525740935.db2.gz MPENQEKTJNAPLD-NRFANRHFSA-N 2 2 463.647 5.234 50 0 JKAALP C[C@@H](c1ccccc1)[N@H+](Cc1nc(C(=O)NCC[NH+](C)C)co1)Cc1ccc(C(C)(C)C)cc1 ZINC000036063900 526089939 /nfs/dbraw/zinc/08/99/39/526089939.db2.gz UCILCWGHNMFOAK-NRFANRHFSA-N 2 2 462.638 5.027 50 0 JKAALP C[C@@H](c1ccccc1)[N@@H+](Cc1nc(C(=O)NCC[NH+](C)C)co1)Cc1ccc(C(C)(C)C)cc1 ZINC000036063900 526089947 /nfs/dbraw/zinc/08/99/47/526089947.db2.gz UCILCWGHNMFOAK-NRFANRHFSA-N 2 2 462.638 5.027 50 0 JKAALP O=C(Nc1ccc(N2CCC([NH2+][C@H](CCn3cc[nH+]c3)c3ccccc3)CC2)cc1)C1CCCC1 ZINC000012245730 527220946 /nfs/dbraw/zinc/22/09/46/527220946.db2.gz FGQGYWILSVYNHD-MUUNZHRXSA-N 2 2 471.649 5.402 50 0 JKAALP CCn1c2ccccc2c2cc(C[NH+]3CCC([NH+]4CCN(c5ccccc5OC)CC4)CC3)ccc21 ZINC000002784753 554343555 /nfs/dbraw/zinc/34/35/55/554343555.db2.gz USXGAOAOPOKNPA-UHFFFAOYSA-N 2 2 482.672 5.610 50 0 JKAALP CCn1c2ccccc2c2cc(C[NH+]3CCC([NH+]4CCN(c5ccccc5)CC4)CC3)ccc21 ZINC000002786813 554344847 /nfs/dbraw/zinc/34/48/47/554344847.db2.gz USVFPHMRRCCBGW-UHFFFAOYSA-N 2 2 452.646 5.601 50 0 JKAALP Cc1nn(Cc2ccc(Cl)cc2Cl)c(Cl)c1C[NH2+]Cc1ccccc1C[NH+]1CCOCC1 ZINC000009466048 555241576 /nfs/dbraw/zinc/24/15/76/555241576.db2.gz SFQYBIMFPHOVIF-UHFFFAOYSA-N 2 2 493.866 5.322 50 0 JKAALP CCOc1cc(C[NH2+][C@H](C)c2ccc(-n3cc[nH+]c3)cc2)ccc1OCCOc1ccc(F)cc1 ZINC000009468300 555247726 /nfs/dbraw/zinc/24/77/26/555247726.db2.gz IFQNEDRGEKAJOM-OAQYLSRUSA-N 2 2 475.564 5.719 50 0 JKAALP COc1cc2[nH+]cc(C(=O)c3ccc(C)cc3)c(N3CC[NH+](Cc4ccccc4)CC3)c2cc1OC ZINC000009834685 555538650 /nfs/dbraw/zinc/53/86/50/555538650.db2.gz IAHGXQCCRHJGIK-UHFFFAOYSA-N 2 2 481.596 5.114 50 0 JKAALP C[C@H]1CCCC[C@H]1[N@H+](C)C1CC[NH+](CCCNC(=O)/C=C/c2cccc(C(F)(F)F)c2)CC1 ZINC000020241393 555736932 /nfs/dbraw/zinc/73/69/32/555736932.db2.gz BRZHXABSYVVAHO-SJUVIOCWSA-N 2 2 465.604 5.200 50 0 JKAALP C[C@H]1CCCC[C@H]1[N@@H+](C)C1CC[NH+](CCCNC(=O)/C=C/c2cccc(C(F)(F)F)c2)CC1 ZINC000020241393 555736938 /nfs/dbraw/zinc/73/69/38/555736938.db2.gz BRZHXABSYVVAHO-SJUVIOCWSA-N 2 2 465.604 5.200 50 0 JKAALP O=C(NCCC[NH+]1CCC([NH+]2CCCCC2)CC1)c1cc(-c2ccccc2)c(N2CCCCC2)s1 ZINC000020597672 555839253 /nfs/dbraw/zinc/83/92/53/555839253.db2.gz PKZOOIBJJLPRQN-UHFFFAOYSA-N 2 2 494.749 5.476 50 0 JKAALP COc1ccc(C[NH+]2CCN(C3CC[NH+](Cc4ccccc4)CC3)CC2)cc1OCc1ccccc1 ZINC000022938814 555992173 /nfs/dbraw/zinc/99/21/73/555992173.db2.gz SKAWZVVNKKOLCY-UHFFFAOYSA-N 2 2 485.672 5.056 50 0 JKAALP CC[NH+]1CCN([P@](=[NH+]c2ccc(F)cc2)(c2c(C)nn(-c3ccccc3)c2C)C(C)(C)C)CC1 ZINC000012559144 556049623 /nfs/dbraw/zinc/04/96/23/556049623.db2.gz XEIGHXUMSINSAT-UUWRZZSWSA-N 2 2 481.600 6.137 50 0 JKAALP C[C@H](Oc1cc(-c2cnn(C3CC[NH2+]CC3)c2)c[nH+]c1N)c1c(Cl)ccc(F)c1Cl ZINC000035902488 563121130 /nfs/dbraw/zinc/12/11/30/563121130.db2.gz KTEIFNKAUNYNJU-LBPRGKRZSA-N 2 2 450.345 5.038 50 0 aggregator,in-vitro JKAALP CC[NH+]1CCN(c2c(C[N@@H+](Cc3ccccc3F)CC(C)C)c(C)nn2-c2cccc(F)c2)CC1 ZINC000034835961 569665219 /nfs/dbraw/zinc/66/52/19/569665219.db2.gz HPEMLFFBQYEOPZ-UHFFFAOYSA-N 2 2 481.635 5.259 50 0 JKAALP CC[NH+]1CCN(c2c(C[N@H+](Cc3ccccc3F)CC(C)C)c(C)nn2-c2cccc(F)c2)CC1 ZINC000034835961 569665221 /nfs/dbraw/zinc/66/52/21/569665221.db2.gz HPEMLFFBQYEOPZ-UHFFFAOYSA-N 2 2 481.635 5.259 50 0 JKAALP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@H+](Cc1cccc(Cl)c1)C(C)C ZINC000034836643 569665806 /nfs/dbraw/zinc/66/58/06/569665806.db2.gz ACZFCFRFPNCWKT-UHFFFAOYSA-N 2 2 480.100 5.559 50 0 JKAALP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@@H+](Cc1cccc(Cl)c1)C(C)C ZINC000034836643 569665808 /nfs/dbraw/zinc/66/58/08/569665808.db2.gz ACZFCFRFPNCWKT-UHFFFAOYSA-N 2 2 480.100 5.559 50 0 JKAALP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@H+](Cc1cccc(Cl)c1)C1CC1 ZINC000034836968 569666259 /nfs/dbraw/zinc/66/62/59/569666259.db2.gz NKBKMJFLRPRSGI-UHFFFAOYSA-N 2 2 478.084 5.395 50 0 JKAALP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](Cc1cccc(Cl)c1)C1CC1 ZINC000034836968 569666260 /nfs/dbraw/zinc/66/62/60/569666260.db2.gz NKBKMJFLRPRSGI-UHFFFAOYSA-N 2 2 478.084 5.395 50 0 JKAALP O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@@H]1CCCN(c2[nH+]c3ccccc3n2C2CCCC2)C1 ZINC000034906688 569671025 /nfs/dbraw/zinc/67/10/25/569671025.db2.gz SLAXYAVEHNISGT-XMMPIXPASA-N 2 2 485.676 5.149 50 0 JKAALP Cc1[nH+]cc(CCC[NH+](C)C)cc1Nc1ncc2c(n1)-c1ccc(C(F)(F)F)cc1NC(=S)C2 ZINC000082157362 569708148 /nfs/dbraw/zinc/70/81/48/569708148.db2.gz CODBZFJPKJDNDT-UHFFFAOYSA-N 2 2 486.567 5.399 50 0 in-vivo JKAALP CCC[C@H](C(=O)N1CC[NH+](CC)CC1)n1c2cc(C)c(C)cc2[nH+]c1Cc1ccccc1Cl ZINC000037398024 569787050 /nfs/dbraw/zinc/78/70/50/569787050.db2.gz BKPPOGCXWDJVQS-XMMPIXPASA-N 2 2 467.057 5.403 50 0 JKAALP CCC[C@@H](C(=O)N1CC[NH+](CC)CC1)n1c2cc(C)c(C)cc2[nH+]c1Cc1ccccc1Cl ZINC000037398023 569787125 /nfs/dbraw/zinc/78/71/25/569787125.db2.gz BKPPOGCXWDJVQS-DEOSSOPVSA-N 2 2 467.057 5.403 50 0 JKAALP FC(F)(F)c1ccccc1C[NH2+][C@H]1C2CC[NH+](CC2)[C@@H]1C(c1ccccc1)c1ccccc1 ZINC000111448344 569860906 /nfs/dbraw/zinc/86/09/06/569860906.db2.gz SJOKZBTYGQAZNH-RRPNLBNLSA-N 2 2 450.548 6.090 50 0 JKAALP FC(F)(F)c1ccccc1C[NH2+][C@@H]1C2CC[NH+](CC2)[C@H]1C(c1ccccc1)c1ccccc1 ZINC000111448342 569860913 /nfs/dbraw/zinc/86/09/13/569860913.db2.gz SJOKZBTYGQAZNH-SXOMAYOGSA-N 2 2 450.548 6.090 50 0 JKAALP C[NH+](C)[C@@H](CNc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1cccc(C(F)(F)F)c1)c1ccco1 ZINC000035681698 522034971 /nfs/dbraw/zinc/03/49/71/522034971.db2.gz ZKKFFGILKUPCEQ-QFIPXVFZSA-N 2 2 491.517 6.414 50 0 JKAALP C[C@H](c1ccccc1)[N@H+](Cc1nc(C(=O)NCC[NH+](C)C)co1)Cc1ccc(C(C)(C)C)cc1 ZINC000036063901 526095111 /nfs/dbraw/zinc/09/51/11/526095111.db2.gz UCILCWGHNMFOAK-OAQYLSRUSA-N 2 2 462.638 5.027 50 0 JKAALP C[C@H](c1ccccc1)[N@@H+](Cc1nc(C(=O)NCC[NH+](C)C)co1)Cc1ccc(C(C)(C)C)cc1 ZINC000036063901 526095118 /nfs/dbraw/zinc/09/51/18/526095118.db2.gz UCILCWGHNMFOAK-OAQYLSRUSA-N 2 2 462.638 5.027 50 0 JKAALP c1coc(Cn2c3nc[nH+]c(NCCC[NH+]4CCOCC4)c3c(-c3ccccc3)c2-c2ccccc2)c1 ZINC000019874797 555524185 /nfs/dbraw/zinc/52/41/85/555524185.db2.gz KAOKKGIMVMMUDI-UHFFFAOYSA-N 2 2 493.611 5.541 50 0 JKAALP FC(F)(F)c1cccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3NCCC[NH+]2CCOCC2)c1 ZINC000023153889 556024912 /nfs/dbraw/zinc/02/49/12/556024912.db2.gz PLUOTNXQEMFPFP-UHFFFAOYSA-N 2 2 481.522 5.241 50 0 JKAALP CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H]([NH2+]CCCn1cc[nH+]c1)c1ccccc1 ZINC000012566501 556064441 /nfs/dbraw/zinc/06/44/41/556064441.db2.gz UIXYDSKZHXKBFV-DEOSSOPVSA-N 2 2 488.613 5.148 50 0 JKAALP CC[NH+](CC)Cc1nc2sc(C)c(C)c2c(N[C@@H](c2[nH+]ccn2C)c2cc(OC)cc(OC)c2)n1 ZINC000024528565 556134954 /nfs/dbraw/zinc/13/49/54/556134954.db2.gz IEVHXMCECKUFPY-HSZRJFAPSA-N 2 2 494.665 5.102 50 0 JKAALP CCN(CC)P1(N(CC)CC)=[NH+][P@](N)(N(CC)CC)=[NH+][P@](N)(N(CC)CC)=N1 ZINC000017282233 556250563 /nfs/dbraw/zinc/25/05/63/556250563.db2.gz RABVHIWZMBBKBK-MKPDMIMOSA-N 2 2 455.513 5.123 50 0 JKAALP CCN(CC)P1(N(CC)CC)=[NH+][P@@](N)(N(CC)CC)=[NH+][P@](N)(N(CC)CC)=N1 ZINC000017282236 556250587 /nfs/dbraw/zinc/25/05/87/556250587.db2.gz RABVHIWZMBBKBK-SVBPBHIXSA-N 2 2 455.513 5.123 50 0 JKAALP COc1ccc(NC(=O)[C@@H]([NH2+][C@H](C)c2ccc(-n3cc[nH+]c3)cc2)c2ccccc2)cc1Cl ZINC000008710050 569595584 /nfs/dbraw/zinc/59/55/84/569595584.db2.gz LCZQAVYVNVJZFW-CJAUYULYSA-N 2 2 460.965 5.565 50 0 JKAALP COc1ccc(NC(=O)[C@H]([NH2+][C@@H](C)c2ccc(-n3cc[nH+]c3)cc2)c2ccccc2)cc1Cl ZINC000008710051 569595724 /nfs/dbraw/zinc/59/57/24/569595724.db2.gz LCZQAVYVNVJZFW-AVRWGWEMSA-N 2 2 460.965 5.565 50 0 JKAALP CC[NH+]1CCN(c2c(C[N@H+](Cc3ccccc3Cl)C(C)C)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836386 569665232 /nfs/dbraw/zinc/66/52/32/569665232.db2.gz GXADGLNTFFTERV-UHFFFAOYSA-N 2 2 484.063 5.526 50 0 JKAALP CC[NH+]1CCN(c2c(C[N@@H+](Cc3ccccc3Cl)C(C)C)c(C)nn2-c2ccc(F)cc2)CC1 ZINC000034836386 569665234 /nfs/dbraw/zinc/66/52/34/569665234.db2.gz GXADGLNTFFTERV-UHFFFAOYSA-N 2 2 484.063 5.526 50 0 JKAALP CCCc1nn(-c2cccc(F)c2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](Cc1ccoc1)CC(C)C ZINC000034836534 569665551 /nfs/dbraw/zinc/66/55/51/569665551.db2.gz GIZVXZOCRDIJBQ-UHFFFAOYSA-N 2 2 481.660 5.357 50 0 JKAALP CCCc1nn(-c2cccc(F)c2)c(N2CC[NH+](CC)CC2)c1C[N@H+](Cc1ccoc1)CC(C)C ZINC000034836534 569665552 /nfs/dbraw/zinc/66/55/52/569665552.db2.gz GIZVXZOCRDIJBQ-UHFFFAOYSA-N 2 2 481.660 5.357 50 0 JKAALP CCC[N@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1N1CC[NH+](C)CC1)Cc1ccccc1Cl ZINC000034836461 569665752 /nfs/dbraw/zinc/66/57/52/569665752.db2.gz IJBZOOYDFNLZLT-UHFFFAOYSA-N 2 2 470.036 5.137 50 0 JKAALP CCC[N@@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1N1CC[NH+](C)CC1)Cc1ccccc1Cl ZINC000034836461 569665753 /nfs/dbraw/zinc/66/57/53/569665753.db2.gz IJBZOOYDFNLZLT-UHFFFAOYSA-N 2 2 470.036 5.137 50 0 JKAALP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@@H+](CC)Cc1ccc(CC)cc1 ZINC000034836788 569665874 /nfs/dbraw/zinc/66/58/74/569665874.db2.gz NHPSIRPLCSJTRR-UHFFFAOYSA-N 2 2 459.682 5.079 50 0 JKAALP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@H+](CC)Cc1ccc(CC)cc1 ZINC000034836788 569665876 /nfs/dbraw/zinc/66/58/76/569665876.db2.gz NHPSIRPLCSJTRR-UHFFFAOYSA-N 2 2 459.682 5.079 50 0 JKAALP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@H+](Cc1ccccc1F)C(C)C ZINC000034836821 569665922 /nfs/dbraw/zinc/66/59/22/569665922.db2.gz MMKGOPSPLCEXHX-UHFFFAOYSA-N 2 2 463.645 5.126 50 0 JKAALP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](Cc1ccccc1F)C(C)C ZINC000034836821 569665923 /nfs/dbraw/zinc/66/59/23/569665923.db2.gz MMKGOPSPLCEXHX-UHFFFAOYSA-N 2 2 463.645 5.126 50 0 JKAALP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@@H+](CC)Cc1cc(C)ccc1C ZINC000034836780 569666036 /nfs/dbraw/zinc/66/60/36/569666036.db2.gz VGZWXURHOJOXLP-UHFFFAOYSA-N 2 2 459.682 5.134 50 0 JKAALP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@H+](CC)Cc1cc(C)ccc1C ZINC000034836780 569666037 /nfs/dbraw/zinc/66/60/37/569666037.db2.gz VGZWXURHOJOXLP-UHFFFAOYSA-N 2 2 459.682 5.134 50 0 JKAALP Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4cc[nH+]c5ccccc45)cc3)cc2)nc(N)[nH+]1 ZINC000095591603 569727883 /nfs/dbraw/zinc/72/78/83/569727883.db2.gz QSYLKMKIVWJAAK-UHFFFAOYSA-N 2 2 461.529 5.655 50 0 in-vitro JKAALP Cc1ccccc1Cn1c2ccccc2[nH+]c1N1CCC(C(=O)N2CC[NH+](C3CCCCC3)CC2)CC1 ZINC000021163007 195288571 /nfs/dbraw/zinc/28/85/71/195288571.db2.gz GSSMQRLBYUJAPZ-UHFFFAOYSA-N 2 2 499.703 5.086 50 0 JKAALP O=C(CC1CCCC1)Nc1cccc(N2CCC([NH2+][C@@H](CCn3cc[nH+]c3)c3ccccc3)CC2)c1 ZINC000012246232 526358778 /nfs/dbraw/zinc/35/87/78/526358778.db2.gz NIVHPRIXOIDZBZ-LJAQVGFWSA-N 2 2 485.676 5.792 50 0 JKAALP Brc1ccc(-c2cn3c4ccccc4[nH+]c3n2CCC[NH2+]C2CCCCC2)cc1 ZINC000009009004 554862961 /nfs/dbraw/zinc/86/29/61/554862961.db2.gz GIOBDYCABBGGOW-UHFFFAOYSA-N 2 2 451.412 6.031 50 0 JKAALP CCCC[NH+](CCCC)CCC[NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)cc1 ZINC000013733537 555605073 /nfs/dbraw/zinc/60/50/73/555605073.db2.gz HXXIAGXTPVNHIY-UHFFFAOYSA-N 2 2 495.933 7.063 50 0 JKAALP COc1cc(C[NH2+]CCCn2cc[nH+]c2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000010314138 555679207 /nfs/dbraw/zinc/67/92/07/555679207.db2.gz XBDBOMVMONKUQL-UHFFFAOYSA-N 2 2 499.236 5.720 50 0 JKAALP CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H]([NH2+]CCCn1cc[nH+]c1)c1ccccc1 ZINC000012566502 556064433 /nfs/dbraw/zinc/06/44/33/556064433.db2.gz UIXYDSKZHXKBFV-XMMPIXPASA-N 2 2 488.613 5.148 50 0 JKAALP O=C(c1ccccc1)[C@H](CCCC[C@@H](C(=O)c1ccccc1)[NH+]1CCCCC1)[NH+]1CCCCC1 ZINC000023634462 556081003 /nfs/dbraw/zinc/08/10/03/556081003.db2.gz DZJVYYUUZFCXQS-NSOVKSMOSA-N 2 2 460.662 6.022 50 0 JKAALP COc1ccc(NC(=O)[C@@H]([NH2+][C@@H](C)c2ccc(-n3cc[nH+]c3)cc2)c2ccccc2)cc1Cl ZINC000008710049 569595569 /nfs/dbraw/zinc/59/55/69/569595569.db2.gz LCZQAVYVNVJZFW-BVZFJXPGSA-N 2 2 460.965 5.565 50 0 JKAALP CCC[N@H+](Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](C)CC1)Cc1ccccc1Cl ZINC000034835940 569665157 /nfs/dbraw/zinc/66/51/57/569665157.db2.gz HDHQOBQPVLYSHH-UHFFFAOYSA-N 2 2 470.036 5.137 50 0 JKAALP CCC[N@@H+](Cc1c(C)nn(-c2cccc(F)c2)c1N1CC[NH+](C)CC1)Cc1ccccc1Cl ZINC000034835940 569665158 /nfs/dbraw/zinc/66/51/58/569665158.db2.gz HDHQOBQPVLYSHH-UHFFFAOYSA-N 2 2 470.036 5.137 50 0 JKAALP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@@H+](CC)Cc1cccc(Cl)c1 ZINC000034836754 569665851 /nfs/dbraw/zinc/66/58/51/569665851.db2.gz BXFYKZIMOPUVFN-UHFFFAOYSA-N 2 2 466.073 5.170 50 0 JKAALP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@H+](CC)Cc1cccc(Cl)c1 ZINC000034836754 569665853 /nfs/dbraw/zinc/66/58/53/569665853.db2.gz BXFYKZIMOPUVFN-UHFFFAOYSA-N 2 2 466.073 5.170 50 0 JKAALP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@H+](Cc1ccccc1F)C(C)C ZINC000034836625 569665868 /nfs/dbraw/zinc/66/58/68/569665868.db2.gz NUGKWOONYYFVFF-UHFFFAOYSA-N 2 2 463.645 5.045 50 0 JKAALP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@@H+](Cc1ccccc1F)C(C)C ZINC000034836625 569665870 /nfs/dbraw/zinc/66/58/70/569665870.db2.gz NUGKWOONYYFVFF-UHFFFAOYSA-N 2 2 463.645 5.045 50 0 JKAALP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@H+](Cc1ccc(F)cc1)C(C)C ZINC000034836621 569665885 /nfs/dbraw/zinc/66/58/85/569665885.db2.gz CBLNRCXKQIYQNN-UHFFFAOYSA-N 2 2 463.645 5.045 50 0 JKAALP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@@H+](Cc1ccc(F)cc1)C(C)C ZINC000034836621 569665887 /nfs/dbraw/zinc/66/58/87/569665887.db2.gz CBLNRCXKQIYQNN-UHFFFAOYSA-N 2 2 463.645 5.045 50 0 JKAALP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@@H+](CC)Cc1ccccc1Cl ZINC000034836719 569665947 /nfs/dbraw/zinc/66/59/47/569665947.db2.gz FAWPOHAYNSRHLM-UHFFFAOYSA-N 2 2 466.073 5.170 50 0 JKAALP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@H+](CC)Cc1ccccc1Cl ZINC000034836719 569665948 /nfs/dbraw/zinc/66/59/48/569665948.db2.gz FAWPOHAYNSRHLM-UHFFFAOYSA-N 2 2 466.073 5.170 50 0 JKAALP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@H+](Cc1ccc(Cl)cc1)C1CC1 ZINC000034836667 569665970 /nfs/dbraw/zinc/66/59/70/569665970.db2.gz ATCVYKIHAHVRSX-UHFFFAOYSA-N 2 2 478.084 5.313 50 0 JKAALP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@@H+](Cc1ccc(Cl)cc1)C1CC1 ZINC000034836667 569665971 /nfs/dbraw/zinc/66/59/71/569665971.db2.gz ATCVYKIHAHVRSX-UHFFFAOYSA-N 2 2 478.084 5.313 50 0 JKAALP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@H+](Cc1ccc(CC)cc1)C1CC1 ZINC000034836984 569666324 /nfs/dbraw/zinc/66/63/24/569666324.db2.gz ILSOBLKSORPASU-UHFFFAOYSA-N 2 2 471.693 5.304 50 0 JKAALP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](Cc1ccc(CC)cc1)C1CC1 ZINC000034836984 569666327 /nfs/dbraw/zinc/66/63/27/569666327.db2.gz ILSOBLKSORPASU-UHFFFAOYSA-N 2 2 471.693 5.304 50 0 JKAALP Cc1cc2[nH+]c(Cc3ccc(Cl)cc3Cl)n(CCC(=O)NCC[NH+]3CCCC3)c2cc1C ZINC000037398738 569787414 /nfs/dbraw/zinc/78/74/14/569787414.db2.gz IUKIONDLKDNWCJ-UHFFFAOYSA-N 2 2 473.448 5.153 50 0 JKAALP Cc1cc(-c2cc(C)c(NC(=O)C[NH+]3CCCCC3)c(C)c2)cc(C)c1NC(=O)C[NH+]1CCCCC1 ZINC000109193699 569860463 /nfs/dbraw/zinc/86/04/63/569860463.db2.gz VMLSSKKILJBSQU-UHFFFAOYSA-N 2 2 490.692 5.436 50 0 JKAALP Cc1nc2cc(NC(=O)[C@@H]3C[C@@H](Sc4ccc(F)cc4)C[N@H+]3C3CC[NH+](C)CC3)ccc2s1 ZINC000299769099 570175453 /nfs/dbraw/zinc/17/54/53/570175453.db2.gz IZVSKNXKLVUZHR-GGAORHGYSA-N 2 2 484.666 5.012 50 0 JKAALP Cc1nc2cc(NC(=O)[C@@H]3C[C@@H](Sc4ccc(F)cc4)C[N@@H+]3C3CC[NH+](C)CC3)ccc2s1 ZINC000299769099 570175454 /nfs/dbraw/zinc/17/54/54/570175454.db2.gz IZVSKNXKLVUZHR-GGAORHGYSA-N 2 2 484.666 5.012 50 0 JKAALP C[C@H]([NH2+][C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000012629053 195061128 /nfs/dbraw/zinc/06/11/28/195061128.db2.gz IDYLCVJGPIXJRR-BXKMTCNYSA-N 2 2 498.936 6.575 50 0 JKAALP C[C@H]([NH2+][C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000012629059 195061203 /nfs/dbraw/zinc/06/12/03/195061203.db2.gz IDYLCVJGPIXJRR-XDHUDOTRSA-N 2 2 498.936 6.575 50 0 JKAALP CC(C)[NH+]1CCC([N@@H+]2CCOc3ccc([C@H](O)C(c4ccccc4)c4ccccc4)cc3C2)CC1 ZINC000014997462 519670329 /nfs/dbraw/zinc/67/03/29/519670329.db2.gz JDWGVWGJOVKQBO-HKBQPEDESA-N 2 2 470.657 5.619 50 0 JKAALP CC(C)[NH+]1CCC([N@H+]2CCOc3ccc([C@H](O)C(c4ccccc4)c4ccccc4)cc3C2)CC1 ZINC000014997462 519670332 /nfs/dbraw/zinc/67/03/32/519670332.db2.gz JDWGVWGJOVKQBO-HKBQPEDESA-N 2 2 470.657 5.619 50 0 JKAALP CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3NC[C@@H](c2ccco2)[NH+](C)C)cc1 ZINC000035681704 520837135 /nfs/dbraw/zinc/83/71/35/520837135.db2.gz RUWFLAIMASREMT-DEOSSOPVSA-N 2 2 467.573 5.794 50 0 JKAALP C[NH+](C)[C@H](CNc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1cccc(C(F)(F)F)c1)c1ccco1 ZINC000035681699 522089747 /nfs/dbraw/zinc/08/97/47/522089747.db2.gz ZKKFFGILKUPCEQ-JOCHJYFZSA-N 2 2 491.517 6.414 50 0 JKAALP COCc1ccc(C[N@@H+]2CCOc3ccc(C[NH+]4CCC(OCc5ccccc5)CC4)cc3C2)o1 ZINC000012338196 522976953 /nfs/dbraw/zinc/97/69/53/522976953.db2.gz HPIPFTZFQNKCSW-UHFFFAOYSA-N 2 2 476.617 5.002 50 0 JKAALP COCc1ccc(C[N@H+]2CCOc3ccc(C[NH+]4CCC(OCc5ccccc5)CC4)cc3C2)o1 ZINC000012338196 522976957 /nfs/dbraw/zinc/97/69/57/522976957.db2.gz HPIPFTZFQNKCSW-UHFFFAOYSA-N 2 2 476.617 5.002 50 0 JKAALP Cc1ccc(-c2cc3c(c(OC[C@@H]4CCC[N@@H+](C)C4)c2)OCC[NH+](Cc2ccccn2)C3)s1 ZINC000014879910 525740782 /nfs/dbraw/zinc/74/07/82/525740782.db2.gz MPENQEKTJNAPLD-OAQYLSRUSA-N 2 2 463.647 5.234 50 0 JKAALP Cc1ccc(-c2cc3c(c(OC[C@@H]4CCC[N@H+](C)C4)c2)OCC[NH+](Cc2ccccn2)C3)s1 ZINC000014879910 525740789 /nfs/dbraw/zinc/74/07/89/525740789.db2.gz MPENQEKTJNAPLD-OAQYLSRUSA-N 2 2 463.647 5.234 50 0 JKAALP Cc1ccc(-c2cc3c(c(OC[C@@H]4CCC[NH+](C)C4)c2)OCC[N@H+](Cc2ccccn2)C3)s1 ZINC000014879910 525740797 /nfs/dbraw/zinc/74/07/97/525740797.db2.gz MPENQEKTJNAPLD-OAQYLSRUSA-N 2 2 463.647 5.234 50 0 JKAALP Cc1ccc(-c2cc3c(c(OC[C@@H]4CCC[NH+](C)C4)c2)OCC[N@@H+](Cc2ccccn2)C3)s1 ZINC000014879910 525740807 /nfs/dbraw/zinc/74/08/07/525740807.db2.gz MPENQEKTJNAPLD-OAQYLSRUSA-N 2 2 463.647 5.234 50 0 JKAALP Cc1cc(C(=O)NCCC[NH+]2CCC([NH+]3CCCCC3)CC2)c2cccc(-c3ccccc3)c2n1 ZINC000033036719 526266277 /nfs/dbraw/zinc/26/62/77/526266277.db2.gz UXYHFZPLWAZIGC-UHFFFAOYSA-N 2 2 470.661 5.280 50 0 JKAALP c1ccc(Cn2c(CNc3[nH+]c4ccccc4n3CC[NH+]3CCCCC3)nc3ccccc32)cc1 ZINC000000716605 553768747 /nfs/dbraw/zinc/76/87/47/553768747.db2.gz MMOBBISAVIKZPP-UHFFFAOYSA-N 2 2 464.617 5.532 50 0 JKAALP c1ccc2c(c1)C/C(NN/C1=[NH+]\c3ccccc3Sc3ccccc3C1)=[NH+]/c1ccccc1S2 ZINC000002187366 554083906 /nfs/dbraw/zinc/08/39/06/554083906.db2.gz MOCVJVJANDQQFB-UHFFFAOYSA-N 2 2 478.646 6.956 50 0 JKAALP Cc1cc(N2CCCC2)[nH+]c2ccc(NC(=S)NC3CC[NH+](Cc4ccccc4)CC3)cc12 ZINC000020183143 555689928 /nfs/dbraw/zinc/68/99/28/555689928.db2.gz WVJLUNFRHDLNOO-UHFFFAOYSA-N 2 2 459.663 5.094 50 0 JKAALP C[C@H]1CCCC[C@@H]1[N@H+](C)C1CC[NH+](CCCNC(=O)/C=C/c2cccc(C(F)(F)F)c2)CC1 ZINC000020241388 555736785 /nfs/dbraw/zinc/73/67/85/555736785.db2.gz BRZHXABSYVVAHO-PVAWZGFLSA-N 2 2 465.604 5.200 50 0 JKAALP C[C@H]1CCCC[C@@H]1[N@@H+](C)C1CC[NH+](CCCNC(=O)/C=C/c2cccc(C(F)(F)F)c2)CC1 ZINC000020241388 555736786 /nfs/dbraw/zinc/73/67/86/555736786.db2.gz BRZHXABSYVVAHO-PVAWZGFLSA-N 2 2 465.604 5.200 50 0 JKAALP CC[NH+]1CCN([P@@](=[NH+]c2ccc(F)cc2)(c2c(C)nn(-c3ccccc3)c2C)C(C)(C)C)CC1 ZINC000012559143 556049670 /nfs/dbraw/zinc/04/96/70/556049670.db2.gz XEIGHXUMSINSAT-UMSFTDKQSA-N 2 2 481.600 6.137 50 0 JKAALP FC(F)(F)c1ccccc1C[NH2+][C@H]1C2CC[NH+](CC2)[C@H]1C(c1ccccc1)c1ccccc1 ZINC000019367821 556346202 /nfs/dbraw/zinc/34/62/02/556346202.db2.gz SJOKZBTYGQAZNH-SVBPBHIXSA-N 2 2 450.548 6.090 50 0 JKAALP FC(F)(F)c1ccccc1C[NH2+][C@@H]1C2CC[NH+](CC2)[C@@H]1C(c1ccccc1)c1ccccc1 ZINC000036324059 563125791 /nfs/dbraw/zinc/12/57/91/563125791.db2.gz SJOKZBTYGQAZNH-KAYWLYCHSA-N 2 2 450.548 6.090 50 0 JKAALP COc1ccc(NC(=O)[C@H]([NH2+][C@H](C)c2ccc(-n3cc[nH+]c3)cc2)c2ccccc2)cc1Cl ZINC000008710052 569595655 /nfs/dbraw/zinc/59/56/55/569595655.db2.gz LCZQAVYVNVJZFW-IQGLISFBSA-N 2 2 460.965 5.565 50 0 JKAALP CC[C@H](C)[N@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1N1CC[NH+](CC)CC1)Cc1ccccc1Cl ZINC000034836397 569665519 /nfs/dbraw/zinc/66/55/19/569665519.db2.gz MMSSSWMZNKDCEZ-NRFANRHFSA-N 2 2 498.090 5.916 50 0 JKAALP CC[C@H](C)[N@@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1N1CC[NH+](CC)CC1)Cc1ccccc1Cl ZINC000034836397 569665520 /nfs/dbraw/zinc/66/55/20/569665520.db2.gz MMSSSWMZNKDCEZ-NRFANRHFSA-N 2 2 498.090 5.916 50 0 JKAALP CCCc1nn(-c2cccc(F)c2)c(N2CC[NH+](CC)CC2)c1C[N@H+](CCC)Cc1ccoc1 ZINC000034836590 569665617 /nfs/dbraw/zinc/66/56/17/569665617.db2.gz DEXKQHULAVNDOL-UHFFFAOYSA-N 2 2 467.633 5.111 50 0 JKAALP CCCc1nn(-c2cccc(F)c2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](CCC)Cc1ccoc1 ZINC000034836590 569665619 /nfs/dbraw/zinc/66/56/19/569665619.db2.gz DEXKQHULAVNDOL-UHFFFAOYSA-N 2 2 467.633 5.111 50 0 JKAALP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@H+](Cc1ccccc1Cl)C1CC1 ZINC000034836670 569666042 /nfs/dbraw/zinc/66/60/42/569666042.db2.gz QDKPGPUFTQIHNO-UHFFFAOYSA-N 2 2 478.084 5.313 50 0 JKAALP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@@H+](Cc1ccccc1Cl)C1CC1 ZINC000034836670 569666043 /nfs/dbraw/zinc/66/60/43/569666043.db2.gz QDKPGPUFTQIHNO-UHFFFAOYSA-N 2 2 478.084 5.313 50 0 JKAALP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@H+](Cc1ccc(Cl)cc1)C1CC1 ZINC000034836939 569666350 /nfs/dbraw/zinc/66/63/50/569666350.db2.gz SCORFCBCDPLABD-UHFFFAOYSA-N 2 2 478.084 5.395 50 0 JKAALP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](Cc1ccc(Cl)cc1)C1CC1 ZINC000034836939 569666352 /nfs/dbraw/zinc/66/63/52/569666352.db2.gz SCORFCBCDPLABD-UHFFFAOYSA-N 2 2 478.084 5.395 50 0 JKAALP CCOc1cccc(C[N@H+](Cc2c(CC)nn(-c3ccccc3)c2N2CC[NH+](CC)CC2)C2CC2)c1 ZINC000034836979 569666363 /nfs/dbraw/zinc/66/63/63/569666363.db2.gz PUPSDCKQBHDNGR-UHFFFAOYSA-N 2 2 487.692 5.140 50 0 JKAALP CCOc1cccc(C[N@@H+](Cc2c(CC)nn(-c3ccccc3)c2N2CC[NH+](CC)CC2)C2CC2)c1 ZINC000034836979 569666366 /nfs/dbraw/zinc/66/63/66/569666366.db2.gz PUPSDCKQBHDNGR-UHFFFAOYSA-N 2 2 487.692 5.140 50 0 JKAALP O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@H]1CCCN(c2[nH+]c3ccccc3n2C2CCCC2)C1 ZINC000034906689 569670929 /nfs/dbraw/zinc/67/09/29/569670929.db2.gz SLAXYAVEHNISGT-DEOSSOPVSA-N 2 2 485.676 5.149 50 0 JKAALP CC(C)CCn1c2ccccc2[nH+]c1N1CCC(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)CC1 ZINC000034906766 569670954 /nfs/dbraw/zinc/67/09/54/569670954.db2.gz JOFSODIIKGUBCO-UHFFFAOYSA-N 2 2 487.692 5.080 50 0 JKAALP C[C@@H]([NH2+][C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000012629051 195061302 /nfs/dbraw/zinc/06/13/02/195061302.db2.gz IDYLCVJGPIXJRR-MZNJEOGPSA-N 2 2 498.936 6.575 50 0 JKAALP CCc1[nH+]c2ccccc2c(NC(=O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1C ZINC000096471167 130095934 /nfs/dbraw/zinc/09/59/34/130095934.db2.gz VWGHRIVHUMJSAJ-UHFFFAOYSA-N 2 2 478.640 5.451 50 0 JKAALP CCOc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3NC[C@H](c2ccco2)[NH+](C)C)cc1 ZINC000035681705 520837748 /nfs/dbraw/zinc/83/77/48/520837748.db2.gz RUWFLAIMASREMT-XMMPIXPASA-N 2 2 467.573 5.794 50 0 JKAALP O=C(Nc1ccc(N2CCC([NH2+][C@@H](CCn3cc[nH+]c3)c3ccccc3)CC2)cc1)C1CCCC1 ZINC000012245729 527221416 /nfs/dbraw/zinc/22/14/16/527221416.db2.gz FGQGYWILSVYNHD-NDEPHWFRSA-N 2 2 471.649 5.402 50 0 JKAALP CCOc1cc(C[NH2+][C@@H](C)c2ccc(-n3cc[nH+]c3)cc2)ccc1OCCOc1ccc(F)cc1 ZINC000009468299 555247680 /nfs/dbraw/zinc/24/76/80/555247680.db2.gz IFQNEDRGEKAJOM-NRFANRHFSA-N 2 2 475.564 5.719 50 0 JKAALP O=C(c1ccccc1)[C@@H](CCCC[C@H](C(=O)c1ccccc1)[NH+]1CCCCC1)[NH+]1CCCCC1 ZINC000023634458 556080685 /nfs/dbraw/zinc/08/06/85/556080685.db2.gz DZJVYYUUZFCXQS-VSGBNLITSA-N 2 2 460.662 6.022 50 0 JKAALP CC[NH+](CC)Cc1nc2sc(C)c(C)c2c(N[C@H](c2[nH+]ccn2C)c2cc(OC)cc(OC)c2)n1 ZINC000024528563 556134878 /nfs/dbraw/zinc/13/48/78/556134878.db2.gz IEVHXMCECKUFPY-QHCPKHFHSA-N 2 2 494.665 5.102 50 0 JKAALP CCOC(=O)c1c2c(sc1NC(=O)[C@H](C)[NH2+]C1CCCCCCC1)C[N@@H+](Cc1ccccc1)CC2 ZINC000013131539 556357798 /nfs/dbraw/zinc/35/77/98/556357798.db2.gz HXXWFYNMBWXYOM-FQEVSTJZSA-N 2 2 497.705 5.513 50 0 JKAALP CCOC(=O)c1c2c(sc1NC(=O)[C@H](C)[NH2+]C1CCCCCCC1)C[N@H+](Cc1ccccc1)CC2 ZINC000013131539 556357801 /nfs/dbraw/zinc/35/78/01/556357801.db2.gz HXXWFYNMBWXYOM-FQEVSTJZSA-N 2 2 497.705 5.513 50 0 JKAALP CCCc1nn(-c2cccc(F)c2)c(N2CC[NH+](CC)CC2)c1C[N@H+](Cc1cccs1)C(C)C ZINC000034836546 569665675 /nfs/dbraw/zinc/66/56/75/569665675.db2.gz KWJMFSSEZQZGFJ-UHFFFAOYSA-N 2 2 483.701 5.578 50 0 JKAALP CCCc1nn(-c2cccc(F)c2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](Cc1cccs1)C(C)C ZINC000034836546 569665676 /nfs/dbraw/zinc/66/56/76/569665676.db2.gz KWJMFSSEZQZGFJ-UHFFFAOYSA-N 2 2 483.701 5.578 50 0 JKAALP CCCc1nn(-c2cccc(F)c2)c(N2CC[NH+](CC)CC2)c1C[N@H+](Cc1ccoc1)C(C)C ZINC000034836555 569665783 /nfs/dbraw/zinc/66/57/83/569665783.db2.gz ADPVJIQPZLNNFU-UHFFFAOYSA-N 2 2 467.633 5.109 50 0 JKAALP CCCc1nn(-c2cccc(F)c2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](Cc1ccoc1)C(C)C ZINC000034836555 569665784 /nfs/dbraw/zinc/66/57/84/569665784.db2.gz ADPVJIQPZLNNFU-UHFFFAOYSA-N 2 2 467.633 5.109 50 0 JKAALP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@H+](Cc1cccc(Cl)c1)C1CC1 ZINC000034836687 569665895 /nfs/dbraw/zinc/66/58/95/569665895.db2.gz QSSIIZDJLFDFPP-UHFFFAOYSA-N 2 2 478.084 5.313 50 0 JKAALP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@@H+](Cc1cccc(Cl)c1)C1CC1 ZINC000034836687 569665897 /nfs/dbraw/zinc/66/58/97/569665897.db2.gz QSSIIZDJLFDFPP-UHFFFAOYSA-N 2 2 478.084 5.313 50 0 JKAALP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@@H+](CC)Cc1ccc(Cl)cc1 ZINC000034836708 569665951 /nfs/dbraw/zinc/66/59/51/569665951.db2.gz YINUVTCTBVZOJS-UHFFFAOYSA-N 2 2 466.073 5.170 50 0 JKAALP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@H+](CC)Cc1ccc(Cl)cc1 ZINC000034836708 569665952 /nfs/dbraw/zinc/66/59/52/569665952.db2.gz YINUVTCTBVZOJS-UHFFFAOYSA-N 2 2 466.073 5.170 50 0 JKAALP CCC[N@H+](Cc1ccsc1)Cc1c(CC)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1 ZINC000034836888 569666340 /nfs/dbraw/zinc/66/63/40/569666340.db2.gz YDLQHDNJMVWUMO-UHFFFAOYSA-N 2 2 451.684 5.050 50 0 JKAALP CCC[N@@H+](Cc1ccsc1)Cc1c(CC)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1 ZINC000034836888 569666342 /nfs/dbraw/zinc/66/63/42/569666342.db2.gz YDLQHDNJMVWUMO-UHFFFAOYSA-N 2 2 451.684 5.050 50 0 JKAALP CC[NH+]1CCN(C(=O)[C@@H](c2ccccc2)n2c3cc(C)c(C)cc3[nH+]c2Cc2ccc(F)cc2)CC1 ZINC000037397177 569786640 /nfs/dbraw/zinc/78/66/40/569786640.db2.gz JVHGUSNZKAXVHO-GDLZYMKVSA-N 2 2 484.619 5.137 50 0 JKAALP C[NH+](C)[C@H](CNc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(Cl)cc1)c1ccco1 ZINC000041098019 569837717 /nfs/dbraw/zinc/83/77/17/569837717.db2.gz OQOAWOZDYJYZPC-JOCHJYFZSA-N 2 2 457.965 6.049 50 0 JKAALP CC1(C)CC([NH2+]CC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC(C)(C)[NH2+]1 ZINC000001511715 194126751 /nfs/dbraw/zinc/12/67/51/194126751.db2.gz PBGHIUVYABAPHP-UHFFFAOYSA-N 2 2 463.569 5.734 50 0 JKAALP CC(C)[C@H]1c2ccc(F)cc2CC[C@@]1(CC[N@H+](C)CCCc1[nH]c2ccccc2[nH+]1)OC(=O)C1CC1 ZINC000003942155 194367020 /nfs/dbraw/zinc/36/70/20/194367020.db2.gz VHHVPDKNKPNKHY-JDXGNMNLSA-N 2 2 491.651 6.035 50 0 in-vitro JKAALP CC(C)[C@H]1c2ccc(F)cc2CC[C@@]1(CC[N@@H+](C)CCCc1[nH]c2ccccc2[nH+]1)OC(=O)C1CC1 ZINC000003942155 194367023 /nfs/dbraw/zinc/36/70/23/194367023.db2.gz VHHVPDKNKPNKHY-JDXGNMNLSA-N 2 2 491.651 6.035 50 0 in-vitro JKAALP C[C@@H]([NH2+][C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000012629056 195061133 /nfs/dbraw/zinc/06/11/33/195061133.db2.gz IDYLCVJGPIXJRR-OSPHWJPCSA-N 2 2 498.936 6.575 50 0 JKAALP Fc1ccccc1[C@H]([NH2+]CC1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1nnc(-c2ccccc2)o1 ZINC000020988809 195261437 /nfs/dbraw/zinc/26/14/37/195261437.db2.gz BQHBVFIXQYUKKP-SANMLTNESA-N 2 2 491.010 6.120 50 0 JKAALP Fc1ccccc1[C@@H]([NH2+]CC1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1nnc(-c2ccccc2)o1 ZINC000020988806 195261562 /nfs/dbraw/zinc/26/15/62/195261562.db2.gz BQHBVFIXQYUKKP-AREMUKBSSA-N 2 2 491.010 6.120 50 0 JKAALP C[C@@H](Oc1cc(-c2cnn(C3CC[NH2+]CC3)c2)c[nH+]c1N)c1c(Cl)ccc(F)c1Cl ZINC000035902489 341977328 /nfs/dbraw/zinc/97/73/28/341977328.db2.gz KTEIFNKAUNYNJU-GFCCVEGCSA-N 2 2 450.345 5.038 50 0 aggregator,fda JKAALP Cc1ccc(-c2cccc3c(C(=O)NCCC[NH+]4CCC([NH+]5CCCCC5)CC4)cc(C)nc23)cc1 ZINC000033036972 525756086 /nfs/dbraw/zinc/75/60/86/525756086.db2.gz XHEHRQCMJDKVAJ-UHFFFAOYSA-N 2 2 484.688 5.589 50 0 JKAALP Cc1cc(C(=O)NCCC[NH+]2CCC([NH+]3CCCCC3)CC2)c2cccc(-c3ccc(F)cc3)c2n1 ZINC000033036839 526266399 /nfs/dbraw/zinc/26/63/99/526266399.db2.gz TUZAFNXESUSYIE-UHFFFAOYSA-N 2 2 488.651 5.420 50 0 JKAALP Cc1nn(-c2ccccc2)c(Oc2ccc(Br)cc2)c1C[NH2+]CCCn1cc[nH+]c1 ZINC000009731714 527549477 /nfs/dbraw/zinc/54/94/77/527549477.db2.gz ZUNMVMWURLXMIU-UHFFFAOYSA-N 2 2 466.383 5.112 50 0 JKAALP c1cn(CCCNc2[nH+]cnc3c2c(-c2ccccc2)c(-c2ccccc2)n3Cc2ccccc2)c[nH+]1 ZINC000009455766 555226012 /nfs/dbraw/zinc/22/60/12/555226012.db2.gz GXTFTCFODYBQOF-UHFFFAOYSA-N 2 2 484.607 6.512 50 0 JKAALP CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)CCC(=O)Nc1ccc2[nH+]c(N3CCCCC3)cc(C)c2c1 ZINC000009598001 555415490 /nfs/dbraw/zinc/41/54/90/555415490.db2.gz RQQMKYGKHAFSFO-XMMPIXPASA-N 2 2 493.696 5.023 50 0 JKAALP CC[C@@H]1CCCC[N@H+]1CCCNC(=O)CCC(=O)Nc1ccc2[nH+]c(N3CCCCC3)cc(C)c2c1 ZINC000009598001 555415495 /nfs/dbraw/zinc/41/54/95/555415495.db2.gz RQQMKYGKHAFSFO-XMMPIXPASA-N 2 2 493.696 5.023 50 0 JKAALP CC1=C(C(=O)N2CC[NH+](Cc3ccccc3)CC2)[C@H](c2ccccc2Cl)n2c3ccccc3[nH+]c2N1 ZINC000019920713 555539592 /nfs/dbraw/zinc/53/95/92/555539592.db2.gz DERMPHGBXHAHBR-MHZLTWQESA-N 2 2 498.030 5.323 50 0 JKAALP CCC[NH+](CCC)CCCNC(=O)CCC(=O)Nc1ccc2[nH+]c(N3CCC(C)CC3)cc(C)c2c1 ZINC000020137970 555661463 /nfs/dbraw/zinc/66/14/63/555661463.db2.gz PBQYKCGENQUEDP-UHFFFAOYSA-N 2 2 495.712 5.127 50 0 JKAALP C[C@@H]1CCCC[C@H]1[N@H+](C)C1CC[NH+](CCCNC(=O)/C=C/c2ccc(Cl)cc2Cl)CC1 ZINC000020241381 555736793 /nfs/dbraw/zinc/73/67/93/555736793.db2.gz BAABIFGTXNHFLE-RJARCIMUSA-N 2 2 466.497 5.488 50 0 JKAALP C[C@@H]1CCCC[C@H]1[N@@H+](C)C1CC[NH+](CCCNC(=O)/C=C/c2ccc(Cl)cc2Cl)CC1 ZINC000020241381 555736795 /nfs/dbraw/zinc/73/67/95/555736795.db2.gz BAABIFGTXNHFLE-RJARCIMUSA-N 2 2 466.497 5.488 50 0 JKAALP C[C@@H]1CCCC[C@H]1[N@H+](C)C1CC[NH+](CCCNC(=O)/C=C/c2cccc(C(F)(F)F)c2)CC1 ZINC000020241391 555736880 /nfs/dbraw/zinc/73/68/80/555736880.db2.gz BRZHXABSYVVAHO-RPXOIIGOSA-N 2 2 465.604 5.200 50 0 JKAALP C[C@@H]1CCCC[C@H]1[N@@H+](C)C1CC[NH+](CCCNC(=O)/C=C/c2cccc(C(F)(F)F)c2)CC1 ZINC000020241391 555736883 /nfs/dbraw/zinc/73/68/83/555736883.db2.gz BRZHXABSYVVAHO-RPXOIIGOSA-N 2 2 465.604 5.200 50 0 JKAALP CC[NH+](CC)CCN1c2ccccc2[N@@H+](CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=N ZINC000015773670 555992036 /nfs/dbraw/zinc/99/20/36/555992036.db2.gz OWVWGIWAOMVYHR-UHFFFAOYSA-N 2 2 478.681 5.448 50 0 JKAALP CC[NH+](CC)CCN1c2ccccc2[N@H+](CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=N ZINC000015773670 555992038 /nfs/dbraw/zinc/99/20/38/555992038.db2.gz OWVWGIWAOMVYHR-UHFFFAOYSA-N 2 2 478.681 5.448 50 0 JKAALP CC(C)(C)c1cc(C(=O)C[N@H+]2c3ccccc3N(CC[NH+]3CCCCC3)C2=N)cc(C(C)(C)C)c1O ZINC000008691861 562954216 /nfs/dbraw/zinc/95/42/16/562954216.db2.gz AVEDPTZUFCVDIR-UHFFFAOYSA-N 2 2 490.692 5.592 50 0 JKAALP CC(C)(C)c1cc(C(=O)C[N@@H+]2c3ccccc3N(CC[NH+]3CCCCC3)C2=N)cc(C(C)(C)C)c1O ZINC000008691861 562954217 /nfs/dbraw/zinc/95/42/17/562954217.db2.gz AVEDPTZUFCVDIR-UHFFFAOYSA-N 2 2 490.692 5.592 50 0 JKAALP COc1cc2[nH+]c(N3CCC([NH+]4CCCCC4)CC3)nc(NC3CCCCCC3)c2cc1OC ZINC000040379917 563137377 /nfs/dbraw/zinc/13/73/77/563137377.db2.gz WYVBISCFCHREDA-UHFFFAOYSA-N 2 2 467.658 5.236 50 0 in-vitro JKAALP O=C(C[NH2+]C1CC[NH+](Cc2ccccc2)CC1)Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl ZINC000063598659 569615543 /nfs/dbraw/zinc/61/55/43/569615543.db2.gz YWAGSEBYLLIFLM-UHFFFAOYSA-N 2 2 496.438 5.417 50 0 JKAALP CC[NH+]1CCN(c2c(C[N@H+](Cc3ccccc3F)C(C)C)c(C)nn2-c2cccc(F)c2)CC1 ZINC000034835950 569665140 /nfs/dbraw/zinc/66/51/40/569665140.db2.gz VCQFQMTXFSAESY-UHFFFAOYSA-N 2 2 467.608 5.011 50 0 JKAALP CC[NH+]1CCN(c2c(C[N@@H+](Cc3ccccc3F)C(C)C)c(C)nn2-c2cccc(F)c2)CC1 ZINC000034835950 569665141 /nfs/dbraw/zinc/66/51/41/569665141.db2.gz VCQFQMTXFSAESY-UHFFFAOYSA-N 2 2 467.608 5.011 50 0 JKAALP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@H+](Cc1ccccc1Cl)C(C)C ZINC000034836611 569665497 /nfs/dbraw/zinc/66/54/97/569665497.db2.gz UCTQBLAZCPYUHB-UHFFFAOYSA-N 2 2 480.100 5.559 50 0 JKAALP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@@H+](Cc1ccccc1Cl)C(C)C ZINC000034836611 569665498 /nfs/dbraw/zinc/66/54/98/569665498.db2.gz UCTQBLAZCPYUHB-UHFFFAOYSA-N 2 2 480.100 5.559 50 0 JKAALP CCCc1nn(-c2cccc(F)c2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](CCC)Cc1ccccc1F ZINC000034836578 569665503 /nfs/dbraw/zinc/66/55/03/569665503.db2.gz HXNODASQHOELFH-UHFFFAOYSA-N 2 2 495.662 5.657 50 0 JKAALP CCCc1nn(-c2cccc(F)c2)c(N2CC[NH+](CC)CC2)c1C[N@H+](CCC)Cc1ccccc1F ZINC000034836578 569665504 /nfs/dbraw/zinc/66/55/04/569665504.db2.gz HXNODASQHOELFH-UHFFFAOYSA-N 2 2 495.662 5.657 50 0 JKAALP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@H+](Cc1ccc(Cl)cc1)C(C)C ZINC000034836607 569665543 /nfs/dbraw/zinc/66/55/43/569665543.db2.gz XRPPKMIYKHDZLX-UHFFFAOYSA-N 2 2 480.100 5.559 50 0 JKAALP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@@H+](Cc1ccc(Cl)cc1)C(C)C ZINC000034836607 569665544 /nfs/dbraw/zinc/66/55/44/569665544.db2.gz XRPPKMIYKHDZLX-UHFFFAOYSA-N 2 2 480.100 5.559 50 0 JKAALP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@H+](Cc1ccccc1Cl)C1CC1 ZINC000034836947 569666281 /nfs/dbraw/zinc/66/62/81/569666281.db2.gz FCLFJRPCCBPYKR-UHFFFAOYSA-N 2 2 478.084 5.395 50 0 JKAALP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](Cc1ccccc1Cl)C1CC1 ZINC000034836947 569666283 /nfs/dbraw/zinc/66/62/83/569666283.db2.gz FCLFJRPCCBPYKR-UHFFFAOYSA-N 2 2 478.084 5.395 50 0 JKAALP CCCc1nn(-c2cccc(Cl)c2)c(N2CC[NH+](C)CC2)c1C[N@H+](Cc1ccc(F)cc1)C(C)C ZINC000034837022 569666446 /nfs/dbraw/zinc/66/64/46/569666446.db2.gz QSCOZWBUNLFRSB-UHFFFAOYSA-N 2 2 498.090 5.780 50 0 JKAALP CCCc1nn(-c2cccc(Cl)c2)c(N2CC[NH+](C)CC2)c1C[N@@H+](Cc1ccc(F)cc1)C(C)C ZINC000034837022 569666448 /nfs/dbraw/zinc/66/64/48/569666448.db2.gz QSCOZWBUNLFRSB-UHFFFAOYSA-N 2 2 498.090 5.780 50 0 JKAALP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@H+](Cc1ccc(C)cc1C)C1CC1 ZINC000034836972 569666506 /nfs/dbraw/zinc/66/65/06/569666506.db2.gz KDOLBFGTZXHPQW-UHFFFAOYSA-N 2 2 471.693 5.358 50 0 JKAALP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](Cc1ccc(C)cc1C)C1CC1 ZINC000034836972 569666507 /nfs/dbraw/zinc/66/65/07/569666507.db2.gz KDOLBFGTZXHPQW-UHFFFAOYSA-N 2 2 471.693 5.358 50 0 JKAALP Cn1cc[nH+]c1[C@@H](NC(=O)CCCNc1cc[nH+]c2cc(Cl)ccc12)c1ccc(Cl)cc1 ZINC000036397180 569775134 /nfs/dbraw/zinc/77/51/34/569775134.db2.gz WEPMXIABQHTPTA-QHCPKHFHSA-N 2 2 468.388 5.373 50 0 JKAALP CC[NH+]1CCN(C(=O)CCn2c3cc(C)c(C)cc3[nH+]c2Cc2ccc(Cl)cc2Cl)CC1 ZINC000037399001 569787480 /nfs/dbraw/zinc/78/74/80/569787480.db2.gz JOIDHIZIGNOOPU-UHFFFAOYSA-N 2 2 473.448 5.105 50 0 JKAALP CCN(CC)P1(N(CC)CC)=[NH+][P@](N)(N(CC)CC)=[NH+][P@@](N)(N(CC)CC)=N1 ZINC000103116653 569832885 /nfs/dbraw/zinc/83/28/85/569832885.db2.gz RABVHIWZMBBKBK-KAYWLYCHSA-N 2 2 455.513 5.123 50 0 JKAALP C[NH+](C)[C@@H](CNc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(Cl)cc1)c1ccco1 ZINC000041098016 569837747 /nfs/dbraw/zinc/83/77/47/569837747.db2.gz OQOAWOZDYJYZPC-QFIPXVFZSA-N 2 2 457.965 6.049 50 0 JKAALP COCC(=O)O[C@]1(CC[N@H+](C)CCCc2[nH]c3ccccc3[nH+]2)CCc2cc(F)ccc2[C@@H]1C(C)C ZINC000003782486 194361598 /nfs/dbraw/zinc/36/15/98/194361598.db2.gz HBNPJJILLOYFJU-VMPREFPWSA-N 2 2 495.639 5.271 50 0 investigational JKAALP COCC(=O)O[C@]1(CC[N@@H+](C)CCCc2[nH]c3ccccc3[nH+]2)CCc2cc(F)ccc2[C@@H]1C(C)C ZINC000003782486 194361600 /nfs/dbraw/zinc/36/16/00/194361600.db2.gz HBNPJJILLOYFJU-VMPREFPWSA-N 2 2 495.639 5.271 50 0 investigational JKAALP CCC[NH+]1CCC([N@@H+]2CCOc3c(cc(-c4ccccc4C)cc3OC[C@H]3CCOC3)C2)CC1 ZINC000014883205 519844584 /nfs/dbraw/zinc/84/45/84/519844584.db2.gz AAEVVLZBVAYWPO-QHCPKHFHSA-N 2 2 464.650 5.146 50 0 JKAALP CCC[NH+]1CCC([N@H+]2CCOc3c(cc(-c4ccccc4C)cc3OC[C@H]3CCOC3)C2)CC1 ZINC000014883205 519844586 /nfs/dbraw/zinc/84/45/86/519844586.db2.gz AAEVVLZBVAYWPO-QHCPKHFHSA-N 2 2 464.650 5.146 50 0 JKAALP Clc1ccc(-c2[nH+]c(Cc3[nH+]c(-c4ccc(Cl)cc4)n4ccccc34)c3ccccn32)cc1 ZINC000002106659 554046669 /nfs/dbraw/zinc/04/66/69/554046669.db2.gz RWYGZUHAHUNOML-UHFFFAOYSA-N 2 2 469.375 7.214 50 0 JKAALP COc1ccccc1N1CC[NH+](C2CC[NH+](Cc3cccc(Oc4ccccc4)c3)CC2)CC1 ZINC000009013716 554864968 /nfs/dbraw/zinc/86/49/68/554864968.db2.gz QPOSQLHTCCYUBM-UHFFFAOYSA-N 2 2 457.618 5.274 50 0 JKAALP COc1cc(C[NH+]2CCC([NH+]3CCN(c4ccccc4)CC3)CC2)ccc1OCc1ccccc1 ZINC000009680420 555408223 /nfs/dbraw/zinc/40/82/23/555408223.db2.gz NJXXNSOOKUDVSA-UHFFFAOYSA-N 2 2 471.645 5.061 50 0 JKAALP CC1=C(C(=O)N2CC[NH+](Cc3ccccc3)CC2)[C@@H](c2ccccc2Cl)n2c3ccccc3[nH+]c2N1 ZINC000019920711 555539440 /nfs/dbraw/zinc/53/94/40/555539440.db2.gz DERMPHGBXHAHBR-HHHXNRCGSA-N 2 2 498.030 5.323 50 0 JKAALP C[C@H]1CCCC[C@H]1[N@H+](C)C1CC[NH+](CCCNC(=O)/C=C/c2ccc(Cl)cc2Cl)CC1 ZINC000020241383 555736774 /nfs/dbraw/zinc/73/67/74/555736774.db2.gz BAABIFGTXNHFLE-OATMUCBLSA-N 2 2 466.497 5.488 50 0 JKAALP C[C@H]1CCCC[C@H]1[N@@H+](C)C1CC[NH+](CCCNC(=O)/C=C/c2ccc(Cl)cc2Cl)CC1 ZINC000020241383 555736775 /nfs/dbraw/zinc/73/67/75/555736775.db2.gz BAABIFGTXNHFLE-OATMUCBLSA-N 2 2 466.497 5.488 50 0 JKAALP C[C@H]1CCCC[C@@H]1[N@H+](C)C1CC[NH+](CCCNC(=O)/C=C/c2ccc(Cl)cc2Cl)CC1 ZINC000020241378 555737035 /nfs/dbraw/zinc/73/70/35/555737035.db2.gz BAABIFGTXNHFLE-NZCFZJHXSA-N 2 2 466.497 5.488 50 0 JKAALP C[C@H]1CCCC[C@@H]1[N@@H+](C)C1CC[NH+](CCCNC(=O)/C=C/c2ccc(Cl)cc2Cl)CC1 ZINC000020241378 555737039 /nfs/dbraw/zinc/73/70/39/555737039.db2.gz BAABIFGTXNHFLE-NZCFZJHXSA-N 2 2 466.497 5.488 50 0 JKAALP c1coc(Cn2c3nc[nH+]c(NCCCn4cc[nH+]c4)c3c(-c3ccccc3)c2-c2ccccc2)c1 ZINC000008670778 562949290 /nfs/dbraw/zinc/94/92/90/562949290.db2.gz YQXZBFZHTWSYND-UHFFFAOYSA-N 2 2 474.568 6.105 50 0 JKAALP CC[C@@H](C)[N@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1N1CC[NH+](CC)CC1)Cc1ccccc1Cl ZINC000034836395 569665393 /nfs/dbraw/zinc/66/53/93/569665393.db2.gz MMSSSWMZNKDCEZ-OAQYLSRUSA-N 2 2 498.090 5.916 50 0 JKAALP CC[C@@H](C)[N@@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1N1CC[NH+](CC)CC1)Cc1ccccc1Cl ZINC000034836395 569665395 /nfs/dbraw/zinc/66/53/95/569665395.db2.gz MMSSSWMZNKDCEZ-OAQYLSRUSA-N 2 2 498.090 5.916 50 0 JKAALP CCCc1nn(-c2cccc(F)c2)c(N2CC[NH+](CC)CC2)c1C[N@H+](Cc1ccccc1F)C(C)C ZINC000034836548 569665509 /nfs/dbraw/zinc/66/55/09/569665509.db2.gz HJVMNWIHYVRHRC-UHFFFAOYSA-N 2 2 495.662 5.656 50 0 JKAALP CCCc1nn(-c2cccc(F)c2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](Cc1ccccc1F)C(C)C ZINC000034836548 569665510 /nfs/dbraw/zinc/66/55/10/569665510.db2.gz HJVMNWIHYVRHRC-UHFFFAOYSA-N 2 2 495.662 5.656 50 0 JKAALP CCCc1nn(-c2cccc(F)c2)c(N2CC[NH+](CC)CC2)c1C[N@H+](Cc1ccc(C)o1)C(C)C ZINC000034836557 569665581 /nfs/dbraw/zinc/66/55/81/569665581.db2.gz SHXYCOCVIPTWSM-UHFFFAOYSA-N 2 2 481.660 5.418 50 0 JKAALP CCCc1nn(-c2cccc(F)c2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](Cc1ccc(C)o1)C(C)C ZINC000034836557 569665582 /nfs/dbraw/zinc/66/55/82/569665582.db2.gz SHXYCOCVIPTWSM-UHFFFAOYSA-N 2 2 481.660 5.418 50 0 JKAALP CCCc1nn(-c2cccc(F)c2)c(N2CC[NH+](CC)CC2)c1C[N@H+](Cc1ccco1)C(C)C ZINC000034836537 569665634 /nfs/dbraw/zinc/66/56/34/569665634.db2.gz RPNGEZCNCCBQRN-UHFFFAOYSA-N 2 2 467.633 5.109 50 0 JKAALP CCCc1nn(-c2cccc(F)c2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](Cc1ccco1)C(C)C ZINC000034836537 569665636 /nfs/dbraw/zinc/66/56/36/569665636.db2.gz RPNGEZCNCCBQRN-UHFFFAOYSA-N 2 2 467.633 5.109 50 0 JKAALP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@H+](Cc1cc(C)ccc1C)C1CC1 ZINC000034836699 569665845 /nfs/dbraw/zinc/66/58/45/569665845.db2.gz HGVOZNIPTNLZEB-UHFFFAOYSA-N 2 2 471.693 5.276 50 0 JKAALP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@@H+](Cc1cc(C)ccc1C)C1CC1 ZINC000034836699 569665847 /nfs/dbraw/zinc/66/58/47/569665847.db2.gz HGVOZNIPTNLZEB-UHFFFAOYSA-N 2 2 471.693 5.276 50 0 JKAALP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@H+](Cc1ccc(CC)cc1)C1CC1 ZINC000034836704 569665879 /nfs/dbraw/zinc/66/58/79/569665879.db2.gz HEQQCVPZDXTPBW-UHFFFAOYSA-N 2 2 471.693 5.222 50 0 JKAALP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@@H+](Cc1ccc(CC)cc1)C1CC1 ZINC000034836704 569665881 /nfs/dbraw/zinc/66/58/81/569665881.db2.gz HEQQCVPZDXTPBW-UHFFFAOYSA-N 2 2 471.693 5.222 50 0 JKAALP CCC[N@H+](Cc1c(CC)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)Cc1ccccc1Cl ZINC000034836872 569666229 /nfs/dbraw/zinc/66/62/29/569666229.db2.gz OJUIADCHCRFXTM-UHFFFAOYSA-N 2 2 480.100 5.642 50 0 JKAALP CCC[N@@H+](Cc1c(CC)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1)Cc1ccccc1Cl ZINC000034836872 569666230 /nfs/dbraw/zinc/66/62/30/569666230.db2.gz OJUIADCHCRFXTM-UHFFFAOYSA-N 2 2 480.100 5.642 50 0 JKAALP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@H+](Cc1cc(C)ccc1C)C1CC1 ZINC000034836975 569666416 /nfs/dbraw/zinc/66/64/16/569666416.db2.gz NWULBQJCLWKAGG-UHFFFAOYSA-N 2 2 471.693 5.358 50 0 JKAALP CCc1nn(-c2ccccc2)c(N2CC[NH+](CC)CC2)c1C[N@@H+](Cc1cc(C)ccc1C)C1CC1 ZINC000034836975 569666418 /nfs/dbraw/zinc/66/64/18/569666418.db2.gz NWULBQJCLWKAGG-UHFFFAOYSA-N 2 2 471.693 5.358 50 0 JKAALP Cn1cc[nH+]c1[C@H](NC(=O)CCCNc1cc[nH+]c2cc(Cl)ccc12)c1ccc(Cl)cc1 ZINC000036397179 569775144 /nfs/dbraw/zinc/77/51/44/569775144.db2.gz WEPMXIABQHTPTA-HSZRJFAPSA-N 2 2 468.388 5.373 50 0 JKAALP CC[NH+]1CCN(C(=O)[C@H](c2ccccc2)n2c3cc(C)c(C)cc3[nH+]c2Cc2ccc(F)cc2)CC1 ZINC000037397178 569786646 /nfs/dbraw/zinc/78/66/46/569786646.db2.gz JVHGUSNZKAXVHO-LJAQVGFWSA-N 2 2 484.619 5.137 50 0 JKAALP CC[NH+](CC)CCn1c2ccccc2[nH+]c1NCc1nc2ccccc2n1Cc1ccccc1 ZINC000001063536 194013097 /nfs/dbraw/zinc/01/30/97/194013097.db2.gz AWZHEICVGLZJBJ-UHFFFAOYSA-N 2 2 452.606 5.388 50 0 JKAALP Cc1cc(N2CCN(c3nc(N4CCc5ccccc5C4)[nH+]c4ccccc43)CC2)c2ccccc2[nH+]1 ZINC000003672765 194358994 /nfs/dbraw/zinc/35/89/94/194358994.db2.gz NFPCNJCGNALBBA-UHFFFAOYSA-N 2 2 486.623 5.376 50 0 JKAALP Cc1ccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)N3CC[NH+](C4CCCCC4)CC3)CC2)cc1 ZINC000021162722 195288126 /nfs/dbraw/zinc/28/81/26/195288126.db2.gz OPWXDNUMSBCWIR-UHFFFAOYSA-N 2 2 499.703 5.086 50 0 JKAALP Cc1cccc(Cn2c3ccccc3[nH+]c2N2CCC(C(=O)N3CC[NH+](C4CCCCC4)CC3)CC2)c1 ZINC000021162825 195288389 /nfs/dbraw/zinc/28/83/89/195288389.db2.gz HZFVQRYYSCSUIA-UHFFFAOYSA-N 2 2 499.703 5.086 50 0 JKAALP CCC[NH+]1CCC([N@@H+]2CCOc3c(cc(-c4ccccc4C)cc3OC[C@@H]3CCOC3)C2)CC1 ZINC000014883204 519844399 /nfs/dbraw/zinc/84/43/99/519844399.db2.gz AAEVVLZBVAYWPO-HSZRJFAPSA-N 2 2 464.650 5.146 50 0 JKAALP CCC[NH+]1CCC([N@H+]2CCOc3c(cc(-c4ccccc4C)cc3OC[C@@H]3CCOC3)C2)CC1 ZINC000014883204 519844400 /nfs/dbraw/zinc/84/44/00/519844400.db2.gz AAEVVLZBVAYWPO-HSZRJFAPSA-N 2 2 464.650 5.146 50 0 JKAALP O=C(CC1CCCC1)Nc1cccc(N2CCC([NH2+][C@H](CCn3cc[nH+]c3)c3ccccc3)CC2)c1 ZINC000012246233 526358605 /nfs/dbraw/zinc/35/86/05/526358605.db2.gz NIVHPRIXOIDZBZ-GDLZYMKVSA-N 2 2 485.676 5.792 50 0 JKAALP S=c1n(C[NH+]2CCC(c3ccccc3)CC2)c2ccccc2n1C[NH+]1CCC(c2ccccc2)CC1 ZINC000000707431 553764300 /nfs/dbraw/zinc/76/43/00/553764300.db2.gz JXFCIZJZNXHDLW-UHFFFAOYSA-N 2 2 496.724 6.846 50 0 JKAALP CC[C@H]1CCCC[N@@H+]1CCCNC(=O)CCC(=O)Nc1ccc2[nH+]c(N3CCCCC3)cc(C)c2c1 ZINC000009598002 555415458 /nfs/dbraw/zinc/41/54/58/555415458.db2.gz RQQMKYGKHAFSFO-DEOSSOPVSA-N 2 2 493.696 5.023 50 0 JKAALP CC[C@H]1CCCC[N@H+]1CCCNC(=O)CCC(=O)Nc1ccc2[nH+]c(N3CCCCC3)cc(C)c2c1 ZINC000009598002 555415463 /nfs/dbraw/zinc/41/54/63/555415463.db2.gz RQQMKYGKHAFSFO-DEOSSOPVSA-N 2 2 493.696 5.023 50 0 JKAALP c1ccc(Cn2c3nc[nH+]c(NCC[NH+]4CCOCC4)c3c(-c3ccccc3)c2-c2ccccc2)cc1 ZINC000019874671 555524331 /nfs/dbraw/zinc/52/43/31/555524331.db2.gz KVFBUAFQTFBTRR-UHFFFAOYSA-N 2 2 489.623 5.558 50 0 JKAALP Cc1ccc(-n2cc(-c3ccccc3)c3c2nc[nH+]c3NCCC[NH+]2CCOCC2)cc1Cl ZINC000023153886 556024805 /nfs/dbraw/zinc/02/48/05/556024805.db2.gz XEBKCEGPAGGIAS-UHFFFAOYSA-N 2 2 461.997 5.184 50 0 JKAALP O=C(c1ccccc1)[C@@H](CCCC[C@@H](C(=O)c1ccccc1)[NH+]1CCCCC1)[NH+]1CCCCC1 ZINC000023634460 556080753 /nfs/dbraw/zinc/08/07/53/556080753.db2.gz DZJVYYUUZFCXQS-HNRBIFIRSA-N 2 2 460.662 6.022 50 0 JKAALP CCOC(=O)c1c2c(sc1NC(=O)[C@@H](C)[NH2+]C1CCCCCCC1)C[N@@H+](Cc1ccccc1)CC2 ZINC000013131537 556357822 /nfs/dbraw/zinc/35/78/22/556357822.db2.gz HXXWFYNMBWXYOM-HXUWFJFHSA-N 2 2 497.705 5.513 50 0 JKAALP CCOC(=O)c1c2c(sc1NC(=O)[C@@H](C)[NH2+]C1CCCCCCC1)C[N@H+](Cc1ccccc1)CC2 ZINC000013131537 556357825 /nfs/dbraw/zinc/35/78/25/556357825.db2.gz HXXWFYNMBWXYOM-HXUWFJFHSA-N 2 2 497.705 5.513 50 0 JKAALP CC[NH+]1CCN(c2c(C[N@@H+](Cc3ccccc3Cl)CC(C)C)c(C)nn2-c2cccc(F)c2)CC1 ZINC000034835953 569665122 /nfs/dbraw/zinc/66/51/22/569665122.db2.gz QTTPFUDDBQDWTI-UHFFFAOYSA-N 2 2 498.090 5.773 50 0 JKAALP CC[NH+]1CCN(c2c(C[N@H+](Cc3ccccc3Cl)CC(C)C)c(C)nn2-c2cccc(F)c2)CC1 ZINC000034835953 569665123 /nfs/dbraw/zinc/66/51/23/569665123.db2.gz QTTPFUDDBQDWTI-UHFFFAOYSA-N 2 2 498.090 5.773 50 0 JKAALP CC[N@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1N1CC[NH+](C)CC1)Cc1ccc(C(C)C)cc1 ZINC000034836513 569665559 /nfs/dbraw/zinc/66/55/59/569665559.db2.gz LGAJXMAVUYEVGQ-UHFFFAOYSA-N 2 2 463.645 5.217 50 0 JKAALP CC[N@@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1N1CC[NH+](C)CC1)Cc1ccc(C(C)C)cc1 ZINC000034836513 569665560 /nfs/dbraw/zinc/66/55/60/569665560.db2.gz LGAJXMAVUYEVGQ-UHFFFAOYSA-N 2 2 463.645 5.217 50 0 JKAALP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@H+](Cc1ccc(C)cc1C)C1CC1 ZINC000034836694 569665980 /nfs/dbraw/zinc/66/59/80/569665980.db2.gz SUHNFCSJHNUJFX-UHFFFAOYSA-N 2 2 471.693 5.276 50 0 JKAALP CCc1nn(-c2cccc(C)c2)c(N2CC[NH+](C)CC2)c1C[N@@H+](Cc1ccc(C)cc1C)C1CC1 ZINC000034836694 569665981 /nfs/dbraw/zinc/66/59/81/569665981.db2.gz SUHNFCSJHNUJFX-UHFFFAOYSA-N 2 2 471.693 5.276 50 0 JKAALP CCCc1nn(-c2cccc(Cl)c2)c(N2CC[NH+](C)CC2)c1C[N@H+](Cc1cccs1)C(C)C ZINC000034837027 569666292 /nfs/dbraw/zinc/66/62/92/569666292.db2.gz BGBCHLBGKOMWED-UHFFFAOYSA-N 2 2 486.129 5.702 50 0 JKAALP CCCc1nn(-c2cccc(Cl)c2)c(N2CC[NH+](C)CC2)c1C[N@@H+](Cc1cccs1)C(C)C ZINC000034837027 569666294 /nfs/dbraw/zinc/66/62/94/569666294.db2.gz BGBCHLBGKOMWED-UHFFFAOYSA-N 2 2 486.129 5.702 50 0 JKAALP CCCc1nn(-c2cccc(Cl)c2)c(N2CC[NH+](C)CC2)c1C[N@H+](Cc1ccccc1F)C(C)C ZINC000034837032 569666457 /nfs/dbraw/zinc/66/64/57/569666457.db2.gz LRNCYAHAOYLHKX-UHFFFAOYSA-N 2 2 498.090 5.780 50 0 JKAALP CCCc1nn(-c2cccc(Cl)c2)c(N2CC[NH+](C)CC2)c1C[N@@H+](Cc1ccccc1F)C(C)C ZINC000034837032 569666459 /nfs/dbraw/zinc/66/64/59/569666459.db2.gz LRNCYAHAOYLHKX-UHFFFAOYSA-N 2 2 498.090 5.780 50 0 JKAALP Fc1ccc(C(CCC[N@@H+]2CCn3c(C[NH+]4CCOCC4)ccc3C2)c2ccc(F)cc2)cc1 ZINC000096579709 569741617 /nfs/dbraw/zinc/74/16/17/569741617.db2.gz OCWPWZFPSARXMR-UHFFFAOYSA-N 2 2 465.588 5.026 50 0 JKAALP Fc1ccc(C(CCC[N@H+]2CCn3c(C[NH+]4CCOCC4)ccc3C2)c2ccc(F)cc2)cc1 ZINC000096579709 569741619 /nfs/dbraw/zinc/74/16/19/569741619.db2.gz OCWPWZFPSARXMR-UHFFFAOYSA-N 2 2 465.588 5.026 50 0 JKAALP CC[NH+]1CCN(C(=O)c2ccc(Cn3c(Cc4ccccc4)[nH+]c4cc(C)c(C)cc43)cc2)CC1 ZINC000037398255 569787111 /nfs/dbraw/zinc/78/71/11/569787111.db2.gz RWXMUJFVJACDDK-UHFFFAOYSA-N 2 2 466.629 5.070 50 0 JKAALP