smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1C2ON(c3ccccc3)[C@H](c3ccccc3O)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000102693054 569815870 /nfs/dbraw/zinc/81/58/70/569815870.db2.gz JXQVHMLNHIEVKH-NJYVYQBISA-N 0 3 455.297 4.750 40 10 JJCBHN Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccccc1Br ZINC000223268389 569905486 /nfs/dbraw/zinc/90/54/86/569905486.db2.gz LAZCNQOUNRBHJL-DHIUTWEWSA-N 0 3 498.494 4.786 40 10 JJCBHN Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1c(C)cc(C)cc1C ZINC000223273072 569905758 /nfs/dbraw/zinc/90/57/58/569905758.db2.gz MZPHMQCIJLTOEI-AOYPEHQESA-N 0 3 461.679 4.949 40 10 JJCBHN Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1cccc(Cl)c1C ZINC000223273448 569905775 /nfs/dbraw/zinc/90/57/75/569905775.db2.gz VEQNQVJEFFCUKW-BJKOFHAPSA-N 0 3 468.070 4.985 40 10 JJCBHN COc1ccc(Cl)cc1-n1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c1C ZINC000223274570 569905870 /nfs/dbraw/zinc/90/58/70/569905870.db2.gz XOKSXTPFCNZVAP-DNQXCXABSA-N 0 3 484.069 4.685 40 10 JJCBHN CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C/c1ccc(C2CCN(C)CC2)c([N+](=O)[O-])c1 ZINC000409029519 570105636 /nfs/dbraw/zinc/10/56/36/570105636.db2.gz ANGFFEDUDNBMBC-OQLLNIDSSA-N 0 3 494.420 4.906 40 10 JJCBHN CCN(CC)CCCOc1cccc2c1C(=O)c1cccc(OCCCN(CC)CC)c1C2=O ZINC000004783343 520623953 /nfs/dbraw/zinc/62/39/53/520623953.db2.gz MQXHQMSMYABBAD-UHFFFAOYSA-N 0 3 466.622 4.683 40 10 JJCBHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1 ZINC000013660132 555555794 /nfs/dbraw/zinc/55/57/94/555555794.db2.gz MAUORQKITLUXHE-ZNZIZOMTSA-N 0 3 471.557 4.593 40 10 JJCBHN Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccccc1Cl ZINC000223267761 569905432 /nfs/dbraw/zinc/90/54/32/569905432.db2.gz JSKSLFKOPJVFFI-XZOQPEGZSA-N 0 3 454.043 4.677 40 10 JJCBHN Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccccc1Br ZINC000223268450 569905491 /nfs/dbraw/zinc/90/54/91/569905491.db2.gz LAZCNQOUNRBHJL-PKTZIBPZSA-N 0 3 498.494 4.786 40 10 JJCBHN COc1ccc(Cl)cc1-n1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c1C ZINC000223274673 569905829 /nfs/dbraw/zinc/90/58/29/569905829.db2.gz XOKSXTPFCNZVAP-BJKOFHAPSA-N 0 3 484.069 4.685 40 10 JJCBHN CN(C)c1ccc([C@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2ccccc2)cc1 ZINC000018009027 556275670 /nfs/dbraw/zinc/27/56/70/556275670.db2.gz RYIRWLSHRZQQGU-QKDODKLFSA-N 0 3 463.537 4.957 40 10 JJCBHN CN(C)c1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4Br)C(=O)C3ON2c2ccccc2)cc1 ZINC000018058651 556280994 /nfs/dbraw/zinc/28/09/94/556280994.db2.gz GOPYGJAUHOZQFQ-VJBWXMMDSA-N 0 3 492.373 4.566 40 10 JJCBHN CCCOc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccc(N(C)C)cc3)[C@@H]2C1=O ZINC000095630008 569728363 /nfs/dbraw/zinc/72/83/63/569728363.db2.gz RMIKWGWBLWYHJM-NXCFDTQHSA-N 0 3 471.557 4.593 40 10 JJCBHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)cc1 ZINC000100953470 569777691 /nfs/dbraw/zinc/77/76/91/569777691.db2.gz MAUORQKITLUXHE-GSDHBNRESA-N 0 3 471.557 4.593 40 10 JJCBHN CN(C)c1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccc(Cl)cc2)cc1 ZINC000101155940 569784855 /nfs/dbraw/zinc/78/48/55/569784855.db2.gz HTWFYLIVGNAONG-VABKMULXSA-N 0 3 465.912 4.596 40 10 JJCBHN CN(C)c1ccc([C@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2ccccc2)cc1 ZINC000102710737 569816976 /nfs/dbraw/zinc/81/69/76/569816976.db2.gz RYIRWLSHRZQQGU-KWXIBIRDSA-N 0 3 463.537 4.957 40 10 JJCBHN CCN(CC)c1ccc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCN(C)C)c2C)cc1 ZINC000223271138 569905648 /nfs/dbraw/zinc/90/56/48/569905648.db2.gz XISKFBREWHZWCN-SXOMAYOGSA-N 0 3 490.721 4.869 40 10 JJCBHN Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1c(C)cc(C)cc1C ZINC000223273231 569905736 /nfs/dbraw/zinc/90/57/36/569905736.db2.gz MZPHMQCIJLTOEI-AHWVRZQESA-N 0 3 461.679 4.949 40 10 JJCBHN COc1ccc(Cl)cc1-n1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c1C ZINC000223274733 569905804 /nfs/dbraw/zinc/90/58/04/569905804.db2.gz XOKSXTPFCNZVAP-ZEQRLZLVSA-N 0 3 484.069 4.685 40 10 JJCBHN COc1ccc(Cl)cc1-n1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c1C ZINC000223274628 569905846 /nfs/dbraw/zinc/90/58/46/569905846.db2.gz XOKSXTPFCNZVAP-RPWUZVMVSA-N 0 3 484.069 4.685 40 10 JJCBHN Cc1c(Cl)cccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccc(N(C)C)cc3)[C@@H]2C1=O ZINC000018043981 556279359 /nfs/dbraw/zinc/27/93/59/556279359.db2.gz PWQXOIODGMEKMN-VXNXHJTFSA-N 0 3 461.949 4.766 40 10 JJCBHN Cc1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1 ZINC000018043813 556279447 /nfs/dbraw/zinc/27/94/47/556279447.db2.gz MJQICELWPUGOSS-SMIHKQSGSA-N 0 3 461.949 4.766 40 10 JJCBHN Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccc(Cl)cc1 ZINC000223268253 569905504 /nfs/dbraw/zinc/90/55/04/569905504.db2.gz GFRQNKGNJHMKSU-XZOQPEGZSA-N 0 3 454.043 4.677 40 10 JJCBHN CCc1cccc(C)c1-n1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c1C ZINC000223275183 569905824 /nfs/dbraw/zinc/90/58/24/569905824.db2.gz PHZHVEVHIRAHGX-AZGAKELHSA-N 0 3 461.679 4.894 40 10 JJCBHN Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccc(Cl)cc1 ZINC000223268307 569905495 /nfs/dbraw/zinc/90/54/95/569905495.db2.gz GFRQNKGNJHMKSU-GOTSBHOMSA-N 0 3 454.043 4.677 40 10 JJCBHN Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1cccc(Br)c1 ZINC000223268797 569905512 /nfs/dbraw/zinc/90/55/12/569905512.db2.gz MHCLETPHLGCGRL-GOTSBHOMSA-N 0 3 498.494 4.786 40 10 JJCBHN Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccc(Br)cc1 ZINC000223268877 569905533 /nfs/dbraw/zinc/90/55/33/569905533.db2.gz LHIAJFHODHJZJH-DHIUTWEWSA-N 0 3 498.494 4.786 40 10 JJCBHN CCN(CC)c1ccc(-n2c(C)cc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCN(C)C)c2C)cc1 ZINC000223271196 569905617 /nfs/dbraw/zinc/90/56/17/569905617.db2.gz XISKFBREWHZWCN-RRPNLBNLSA-N 0 3 490.721 4.869 40 10 JJCBHN Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1cc(Cl)ccc1C ZINC000223274142 569905738 /nfs/dbraw/zinc/90/57/38/569905738.db2.gz XMPMJVIHFWRPNK-RPWUZVMVSA-N 0 3 468.070 4.985 40 10 JJCBHN Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1cc(Cl)ccc1C ZINC000223274196 569905780 /nfs/dbraw/zinc/90/57/80/569905780.db2.gz XMPMJVIHFWRPNK-BJKOFHAPSA-N 0 3 468.070 4.985 40 10 JJCBHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1 ZINC000100953475 569777726 /nfs/dbraw/zinc/77/77/26/569777726.db2.gz MAUORQKITLUXHE-CYXNTTPDSA-N 0 3 471.557 4.593 40 10 JJCBHN COc1cccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)c1O ZINC000102740219 569819160 /nfs/dbraw/zinc/81/91/60/569819160.db2.gz SWQASVHFACEOHY-JAXLGGSGSA-N 0 3 485.323 4.759 40 10 JJCBHN Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccccc1Cl ZINC000223267627 569905401 /nfs/dbraw/zinc/90/54/01/569905401.db2.gz JSKSLFKOPJVFFI-DHIUTWEWSA-N 0 3 454.043 4.677 40 10 JJCBHN Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccccc1Cl ZINC000223267818 569905463 /nfs/dbraw/zinc/90/54/63/569905463.db2.gz JSKSLFKOPJVFFI-GOTSBHOMSA-N 0 3 454.043 4.677 40 10 JJCBHN Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1c(C)cc(C)cc1C ZINC000223273107 569905769 /nfs/dbraw/zinc/90/57/69/569905769.db2.gz MZPHMQCIJLTOEI-RSXGOPAZSA-N 0 3 461.679 4.949 40 10 JJCBHN Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1cc(Cl)ccc1C ZINC000223274246 569905843 /nfs/dbraw/zinc/90/58/43/569905843.db2.gz XMPMJVIHFWRPNK-ZEQRLZLVSA-N 0 3 468.070 4.985 40 10 JJCBHN CC1=CC(C)(C)N(C)c2cc(Cl)c([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCN(C)C)cc21 ZINC000260922692 570164418 /nfs/dbraw/zinc/16/44/18/570164418.db2.gz RDILUQOAZKOMTE-XZOQPEGZSA-N 0 3 470.086 4.901 40 10 JJCBHN CCCOc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccc(N(C)C)cc3)[C@H]2C1=O ZINC000006142032 520474435 /nfs/dbraw/zinc/47/44/35/520474435.db2.gz RMIKWGWBLWYHJM-CYXNTTPDSA-N 0 3 471.557 4.593 40 10 JJCBHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)cc1 ZINC000008915095 554808405 /nfs/dbraw/zinc/80/84/05/554808405.db2.gz MAUORQKITLUXHE-NXCFDTQHSA-N 0 3 471.557 4.593 40 10 JJCBHN CCCOc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccc(N(C)C)cc3)[C@@H]2C1=O ZINC000095630007 569728357 /nfs/dbraw/zinc/72/83/57/569728357.db2.gz RMIKWGWBLWYHJM-GSDHBNRESA-N 0 3 471.557 4.593 40 10 JJCBHN Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1cccc(Cl)c1 ZINC000223268055 569905481 /nfs/dbraw/zinc/90/54/81/569905481.db2.gz CFGYSZCZHLOMNR-GOTSBHOMSA-N 0 3 454.043 4.677 40 10 JJCBHN Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccccc1Br ZINC000223268550 569905484 /nfs/dbraw/zinc/90/54/84/569905484.db2.gz LAZCNQOUNRBHJL-GOTSBHOMSA-N 0 3 498.494 4.786 40 10 JJCBHN Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccc(Br)cc1 ZINC000223268939 569905519 /nfs/dbraw/zinc/90/55/19/569905519.db2.gz LHIAJFHODHJZJH-PKTZIBPZSA-N 0 3 498.494 4.786 40 10 JJCBHN CCN(CC)c1ccc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCN(C)C)c2C)cc1 ZINC000223271091 569905644 /nfs/dbraw/zinc/90/56/44/569905644.db2.gz XISKFBREWHZWCN-KAYWLYCHSA-N 0 3 490.721 4.869 40 10 JJCBHN Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1cccc(Cl)c1C ZINC000223273508 569905747 /nfs/dbraw/zinc/90/57/47/569905747.db2.gz VEQNQVJEFFCUKW-ZEQRLZLVSA-N 0 3 468.070 4.985 40 10 JJCBHN Cc1ccc([O-])c(C[N@@H+]2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)c1 ZINC000257230430 570117096 /nfs/dbraw/zinc/11/70/96/570117096.db2.gz GCHCLRWEYSZBBQ-HHHXNRCGSA-N 0 3 487.040 4.573 40 10 JJCBHN Cc1ccc([O-])c(C[N@H+]2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)c1 ZINC000257230430 570117097 /nfs/dbraw/zinc/11/70/97/570117097.db2.gz GCHCLRWEYSZBBQ-HHHXNRCGSA-N 0 3 487.040 4.573 40 10 JJCBHN Cc1ccc([O-])c(C[N@@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)c1 ZINC000257230431 570117119 /nfs/dbraw/zinc/11/71/19/570117119.db2.gz GCHCLRWEYSZBBQ-MHZLTWQESA-N 0 3 487.040 4.573 40 10 JJCBHN Cc1ccc([O-])c(C[N@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)c1 ZINC000257230431 570117120 /nfs/dbraw/zinc/11/71/20/570117120.db2.gz GCHCLRWEYSZBBQ-MHZLTWQESA-N 0 3 487.040 4.573 40 10 JJCBHN O=C1C2ON(c3ccccc3)[C@H](c3ccccc3O)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000102693051 569815867 /nfs/dbraw/zinc/81/58/67/569815867.db2.gz JXQVHMLNHIEVKH-HBMCJLEFSA-N 0 3 455.297 4.750 40 10 JJCBHN Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccccc1Cl ZINC000223267692 569905404 /nfs/dbraw/zinc/90/54/04/569905404.db2.gz JSKSLFKOPJVFFI-PKTZIBPZSA-N 0 3 454.043 4.677 40 10 JJCBHN Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1cccc(Br)c1 ZINC000223268636 569905475 /nfs/dbraw/zinc/90/54/75/569905475.db2.gz MHCLETPHLGCGRL-DHIUTWEWSA-N 0 3 498.494 4.786 40 10 JJCBHN CCN(CC)c1ccc(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCN(C)C)c2C)cc1 ZINC000223271252 569905640 /nfs/dbraw/zinc/90/56/40/569905640.db2.gz XISKFBREWHZWCN-SVBPBHIXSA-N 0 3 490.721 4.869 40 10 JJCBHN COc1cccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)c1O ZINC000101099682 569782603 /nfs/dbraw/zinc/78/26/03/569782603.db2.gz SWQASVHFACEOHY-URVUXULASA-N 0 3 485.323 4.759 40 10 JJCBHN Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccc(Br)cc1 ZINC000223269050 569905479 /nfs/dbraw/zinc/90/54/79/569905479.db2.gz LHIAJFHODHJZJH-GOTSBHOMSA-N 0 3 498.494 4.786 40 10 JJCBHN Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccc(Cl)cc1 ZINC000223268140 569905489 /nfs/dbraw/zinc/90/54/89/569905489.db2.gz GFRQNKGNJHMKSU-DHIUTWEWSA-N 0 3 454.043 4.677 40 10 JJCBHN Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccc(Br)cc1 ZINC000223268994 569905493 /nfs/dbraw/zinc/90/54/93/569905493.db2.gz LHIAJFHODHJZJH-XZOQPEGZSA-N 0 3 498.494 4.786 40 10 JJCBHN CCc1cccc(C)c1-n1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c1C ZINC000223275119 569905822 /nfs/dbraw/zinc/90/58/22/569905822.db2.gz PHZHVEVHIRAHGX-RSXGOPAZSA-N 0 3 461.679 4.894 40 10 JJCBHN CCc1cccc(C)c1-n1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c1C ZINC000223275233 569905837 /nfs/dbraw/zinc/90/58/37/569905837.db2.gz PHZHVEVHIRAHGX-AHWVRZQESA-N 0 3 461.679 4.894 40 10 JJCBHN CCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4O)[C@H]3C2=O)cc1 ZINC000101060890 569780773 /nfs/dbraw/zinc/78/07/73/569780773.db2.gz ALABFLUHXVUNGN-SDHSZQHLSA-N 0 3 458.514 4.622 40 10 JJCBHN COc1cccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)c1O ZINC000102740226 569819237 /nfs/dbraw/zinc/81/92/37/569819237.db2.gz SWQASVHFACEOHY-RZUBCFFCSA-N 0 3 485.323 4.759 40 10 JJCBHN Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccccc1Br ZINC000223268506 569905536 /nfs/dbraw/zinc/90/55/36/569905536.db2.gz LAZCNQOUNRBHJL-XZOQPEGZSA-N 0 3 498.494 4.786 40 10 JJCBHN COc1cccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)c1O ZINC000017995255 556275046 /nfs/dbraw/zinc/27/50/46/556275046.db2.gz SWQASVHFACEOHY-ONTIZHBOSA-N 0 3 485.323 4.759 40 10 JJCBHN Cc1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)cc1 ZINC000100871119 569772985 /nfs/dbraw/zinc/77/29/85/569772985.db2.gz MJQICELWPUGOSS-VXNXHJTFSA-N 0 3 461.949 4.766 40 10 JJCBHN CN(C)c1ccc([C@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2ccccc2)cc1 ZINC000100977563 569778515 /nfs/dbraw/zinc/77/85/15/569778515.db2.gz RYIRWLSHRZQQGU-PVHODMMVSA-N 0 3 463.537 4.957 40 10 JJCBHN Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1cccc(Br)c1 ZINC000223268751 569905508 /nfs/dbraw/zinc/90/55/08/569905508.db2.gz MHCLETPHLGCGRL-XZOQPEGZSA-N 0 3 498.494 4.786 40 10 JJCBHN CN(C)c1ccc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccc(Cl)cc2)cc1 ZINC000017838224 556268404 /nfs/dbraw/zinc/26/84/04/556268404.db2.gz HTWFYLIVGNAONG-VJBWXMMDSA-N 0 3 465.912 4.596 40 10 JJCBHN Cc1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)cc1 ZINC000090443216 569720768 /nfs/dbraw/zinc/72/07/68/569720768.db2.gz MJQICELWPUGOSS-HJOGWXRNSA-N 0 3 461.949 4.766 40 10 JJCBHN Cc1c(Cl)cccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccc(N(C)C)cc3)[C@H]2C1=O ZINC000101024907 569779786 /nfs/dbraw/zinc/77/97/86/569779786.db2.gz PWQXOIODGMEKMN-SMIHKQSGSA-N 0 3 461.949 4.766 40 10 JJCBHN Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1cccc(Cl)c1 ZINC000223267947 569905515 /nfs/dbraw/zinc/90/55/15/569905515.db2.gz CFGYSZCZHLOMNR-PKTZIBPZSA-N 0 3 454.043 4.677 40 10 JJCBHN Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1cc(Cl)ccc1C ZINC000223274091 569905755 /nfs/dbraw/zinc/90/57/55/569905755.db2.gz XMPMJVIHFWRPNK-DNQXCXABSA-N 0 3 468.070 4.985 40 10 JJCBHN Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1cccc(Cl)c1C ZINC000223273324 569905762 /nfs/dbraw/zinc/90/57/62/569905762.db2.gz VEQNQVJEFFCUKW-DNQXCXABSA-N 0 3 468.070 4.985 40 10 JJCBHN CCc1cccc(C)c1-n1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c1C ZINC000223275063 569905841 /nfs/dbraw/zinc/90/58/41/569905841.db2.gz PHZHVEVHIRAHGX-AOYPEHQESA-N 0 3 461.679 4.894 40 10 JJCBHN CC1=CC(C)(C)N(C)c2cc(Cl)c([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCN(C)C)cc21 ZINC000260922689 570164399 /nfs/dbraw/zinc/16/43/99/570164399.db2.gz RDILUQOAZKOMTE-PKTZIBPZSA-N 0 3 470.086 4.901 40 10 JJCBHN CCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4O)[C@@H]3C2=O)cc1 ZINC000009331796 555101425 /nfs/dbraw/zinc/10/14/25/555101425.db2.gz ALABFLUHXVUNGN-GVAUOCQISA-N 0 3 458.514 4.622 40 10 JJCBHN Cc1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1 ZINC000018190556 556300889 /nfs/dbraw/zinc/30/08/89/556300889.db2.gz MJQICELWPUGOSS-SGNDLWITSA-N 0 3 461.949 4.766 40 10 JJCBHN CN(C)c1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4Br)C(=O)C3ON2c2ccccc2)cc1 ZINC000101026343 569780026 /nfs/dbraw/zinc/78/00/26/569780026.db2.gz GOPYGJAUHOZQFQ-VABKMULXSA-N 0 3 492.373 4.566 40 10 JJCBHN Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1cccc(Cl)c1 ZINC000223268003 569905466 /nfs/dbraw/zinc/90/54/66/569905466.db2.gz CFGYSZCZHLOMNR-XZOQPEGZSA-N 0 3 454.043 4.677 40 10 JJCBHN Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1cccc(Br)c1 ZINC000223268684 569905473 /nfs/dbraw/zinc/90/54/73/569905473.db2.gz MHCLETPHLGCGRL-PKTZIBPZSA-N 0 3 498.494 4.786 40 10 JJCBHN Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1cccc(Cl)c1C ZINC000223273382 569905778 /nfs/dbraw/zinc/90/57/78/569905778.db2.gz VEQNQVJEFFCUKW-RPWUZVMVSA-N 0 3 468.070 4.985 40 10 JJCBHN CC1=CC(C)(C)N(C)c2cc(Cl)c([C@H]3[C@H](c4ccccn4)NC(=S)N3CCN(C)C)cc21 ZINC000260922686 570164428 /nfs/dbraw/zinc/16/44/28/570164428.db2.gz RDILUQOAZKOMTE-GOTSBHOMSA-N 0 3 470.086 4.901 40 10 JJCBHN COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H]([N@H+](C)Cc1ccccc1[O-])CC2 ZINC000002018257 194156220 /nfs/dbraw/zinc/15/62/20/194156220.db2.gz SOFSXTKPGSIDCI-NRFANRHFSA-N 0 3 477.557 4.573 40 10 biogenic JJCBHN COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H]([N@@H+](C)Cc1ccccc1[O-])CC2 ZINC000002018257 194156221 /nfs/dbraw/zinc/15/62/21/194156221.db2.gz SOFSXTKPGSIDCI-NRFANRHFSA-N 0 3 477.557 4.573 40 10 biogenic JJCBHN CCCOc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccc(N(C)C)cc3)[C@H]2C1=O ZINC000006142030 520473995 /nfs/dbraw/zinc/47/39/95/520473995.db2.gz RMIKWGWBLWYHJM-ZNZIZOMTSA-N 0 3 471.557 4.593 40 10 JJCBHN O=c1c(-c2ccc(OC(F)(F)F)cc2)ccc2n1C[C@H]1C[C@@H]2C[N@H+](Cc2ccccc2[O-])C1 ZINC000005415050 554490708 /nfs/dbraw/zinc/49/07/08/554490708.db2.gz WXRICKVTFSKTBP-QFBILLFUSA-N 0 3 456.464 4.739 40 10 biogenic,in-vitro JJCBHN O=c1c(-c2ccc(OC(F)(F)F)cc2)ccc2n1C[C@H]1C[C@@H]2C[N@@H+](Cc2ccccc2[O-])C1 ZINC000005415050 554490711 /nfs/dbraw/zinc/49/07/11/554490711.db2.gz WXRICKVTFSKTBP-QFBILLFUSA-N 0 3 456.464 4.739 40 10 biogenic,in-vitro JJCBHN CCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4O)[C@@H]3C2=O)cc1 ZINC000009424049 555188611 /nfs/dbraw/zinc/18/86/11/555188611.db2.gz ALABFLUHXVUNGN-SDHOMARFSA-N 0 3 458.514 4.622 40 10 JJCBHN Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1ccc(Cl)cc1 ZINC000223268193 569905502 /nfs/dbraw/zinc/90/55/02/569905502.db2.gz GFRQNKGNJHMKSU-PKTZIBPZSA-N 0 3 454.043 4.677 40 10 JJCBHN Cc1c(Cl)cccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccc(N(C)C)cc3)[C@@H]2C1=O ZINC000017886917 556270033 /nfs/dbraw/zinc/27/00/33/556270033.db2.gz PWQXOIODGMEKMN-HJOGWXRNSA-N 0 3 461.949 4.766 40 10 JJCBHN Cc1c(Cl)cccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccc(N(C)C)cc3)[C@H]2C1=O ZINC000101024903 569779826 /nfs/dbraw/zinc/77/98/26/569779826.db2.gz PWQXOIODGMEKMN-SGNDLWITSA-N 0 3 461.949 4.766 40 10 JJCBHN CCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4O)[C@H]3C2=O)cc1 ZINC000101060884 569780776 /nfs/dbraw/zinc/78/07/76/569780776.db2.gz ALABFLUHXVUNGN-DSITVLBTSA-N 0 3 458.514 4.622 40 10 JJCBHN CC1=CC(C)(C)N(C)c2cc(Cl)c([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCN(C)C)cc21 ZINC000223256393 569905154 /nfs/dbraw/zinc/90/51/54/569905154.db2.gz RDILUQOAZKOMTE-DHIUTWEWSA-N 0 3 470.086 4.901 40 10 JJCBHN Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1cccc(Cl)c1 ZINC000223267904 569905409 /nfs/dbraw/zinc/90/54/09/569905409.db2.gz CFGYSZCZHLOMNR-DHIUTWEWSA-N 0 3 454.043 4.677 40 10 JJCBHN Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1c(C)cc(C)cc1C ZINC000223273181 569905765 /nfs/dbraw/zinc/90/57/65/569905765.db2.gz MZPHMQCIJLTOEI-AZGAKELHSA-N 0 3 461.679 4.949 40 10 JJCBHN