smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1CCC[C@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccc(F)cc1 ZINC000001325961 194087114 /nfs/dbraw/zinc/08/71/14/194087114.db2.gz IAOCUTNXIRNAQJ-QFIPXVFZSA-N 0 3 452.599 4.659 40 0 JJABHN COC(=O)C(CC(=O)Nc1ccc(C)cc1)C(=O)C(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000001624495 194129735 /nfs/dbraw/zinc/12/97/35/194129735.db2.gz AIVPBQFJQLZJJC-OAQYLSRUSA-N 0 3 452.551 4.567 40 0 JJABHN CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1=NCCc2cc(O)c(OC)cc21 ZINC000004098236 194377080 /nfs/dbraw/zinc/37/70/80/194377080.db2.gz NCALAYAMQHIWMN-REIDKSKDSA-N 0 3 464.606 4.799 40 0 biogenic,in-vitro JJABHN CCOc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=O)Nc3ccccc3Cl)cc2c1 ZINC000012708965 195093805 /nfs/dbraw/zinc/09/38/05/195093805.db2.gz JTUXYWLNGAMPGX-UHFFFAOYSA-N 0 3 468.985 4.710 40 0 JJABHN CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(Cc3cccc(C)c3)c3nc4ccccc4n32)cc1 ZINC000021005940 195266231 /nfs/dbraw/zinc/26/62/31/195266231.db2.gz XBPCNAYZLVJTQV-XMMPIXPASA-N 0 3 482.540 4.638 40 0 JJABHN Cc1ccc([C@@H]2C[N@H+](Cc3ccccc3)C[C@@H]2c2cc(=O)[n-]c(NCc3ccccc3F)n2)o1 ZINC000057773526 195360006 /nfs/dbraw/zinc/36/00/06/195360006.db2.gz BSPCRAMYTBFTKM-FCHUYYIVSA-N 0 3 458.537 4.806 40 0 JJABHN Cc1ccc([C@@H]2C[N@@H+](Cc3ccccc3)C[C@@H]2c2cc(=O)[n-]c(NCc3ccccc3F)n2)o1 ZINC000057773526 195360009 /nfs/dbraw/zinc/36/00/09/195360009.db2.gz BSPCRAMYTBFTKM-FCHUYYIVSA-N 0 3 458.537 4.806 40 0 JJABHN COc1ccc(CCNCc2cc(Br)cc(Br)c2OC)cc1OC ZINC000016227404 523975032 /nfs/dbraw/zinc/97/50/32/523975032.db2.gz XSGNWAYGBRAOKL-UHFFFAOYSA-N 0 3 459.178 4.570 40 0 JJABHN COc1ccc(S(=O)(=O)N(CCNCc2ccc(C)cc2)c2ccc(Cl)cc2)cc1OC ZINC000016292414 525013801 /nfs/dbraw/zinc/01/38/01/525013801.db2.gz LJYSRVXQOQYQGD-UHFFFAOYSA-N 0 3 475.010 4.651 40 0 JJABHN CC(=O)c1cccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccc(Br)c4)[C@@H]3C2=O)c1 ZINC000096297339 534889742 /nfs/dbraw/zinc/88/97/42/534889742.db2.gz HNZPIYWRPAOGKF-ZRBLBEILSA-N 0 3 491.341 4.703 40 0 JJABHN CCOc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=S)Nc3ccc(C)cc3)cc2c1 ZINC000000928146 553865553 /nfs/dbraw/zinc/86/55/53/553865553.db2.gz MTRINLWNYBMDTK-UHFFFAOYSA-N 0 3 464.635 4.530 40 0 JJABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2C)c(OC)c1 ZINC000008741747 554644436 /nfs/dbraw/zinc/64/44/36/554644436.db2.gz OUCXTBPREUSLHD-TZRRMPRUSA-N 0 3 478.932 4.717 40 0 JJABHN CCN1CCC[C@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccc(OC)cc1 ZINC000008829223 554719636 /nfs/dbraw/zinc/71/96/36/554719636.db2.gz HAMZZMBVWRGPBJ-QFIPXVFZSA-N 0 3 464.635 4.528 40 0 JJABHN CCN1CCN(c2ccc(NC(=S)NC(=O)C=Cc3ccc(Cl)cc3Cl)cc2)CC1 ZINC000008831739 554723630 /nfs/dbraw/zinc/72/36/30/554723630.db2.gz CADFZOIQLGXXEM-ONNFQVAWSA-N 0 3 463.434 4.662 40 0 JJABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(OCC)cc4)[C@@H]3C2=O)cc1 ZINC000009307760 555081059 /nfs/dbraw/zinc/08/10/59/555081059.db2.gz RSUPTSRMDPGAAO-NXCFDTQHSA-N 0 3 472.541 4.925 40 0 JJABHN COc1cccc([C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)C3ON2c2ccccc2)c1OC ZINC000013750235 555608875 /nfs/dbraw/zinc/60/88/75/555608875.db2.gz FQBIEQVUWIYORW-GPXNEJASSA-N 0 3 478.932 4.717 40 0 JJABHN COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 ZINC000013770123 555614342 /nfs/dbraw/zinc/61/43/42/555614342.db2.gz WFADQTHCDCMLNQ-FPTDNZKUSA-N 0 3 462.388 4.556 40 0 JJABHN COc1cc(CNCCN(C)C)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000022942434 555992560 /nfs/dbraw/zinc/99/25/60/555992560.db2.gz BCLUGBPAXIAJJL-UHFFFAOYSA-N 0 3 462.215 4.995 40 0 JJABHN COc1ccc(NC(=O)[C@H]2C[C@H](Cc3ccccc3)N[C@@]23C(=O)Nc2c3cc(C)cc2Cl)cc1 ZINC000015971738 556096702 /nfs/dbraw/zinc/09/67/02/556096702.db2.gz NRKJPEUBGHBDRE-QNXIHNPRSA-N 0 3 475.976 4.664 40 0 JJABHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@@H](c4ccccc4)[C@@H]3C2=O)cc1 ZINC000017949670 556272061 /nfs/dbraw/zinc/27/20/61/556272061.db2.gz XCAQZBSZLIKKDG-VABKMULXSA-N 0 3 476.916 4.568 40 0 JJABHN Cc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(Br)c4)C(=O)C3ON2c2ccccc2)cc1 ZINC000018188355 556300500 /nfs/dbraw/zinc/30/05/00/556300500.db2.gz ZBBNWERRMZMRTL-FSSWDIPSSA-N 0 3 463.331 4.809 40 0 JJABHN OCCN1CCCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000019366089 556345840 /nfs/dbraw/zinc/34/58/40/556345840.db2.gz LOHNHQLZFYCAEQ-UHFFFAOYSA-N 0 3 451.558 4.698 40 0 in-man JJABHN COc1ccc(NC(=O)CC2C(=O)N(CCc3c[nH]c4ccccc34)c3nc4ccccc4n32)cc1 ZINC000019819402 556388083 /nfs/dbraw/zinc/38/80/83/556388083.db2.gz JYVPOPLDWZBRHY-RUZDIDTESA-N 0 3 479.540 4.685 40 0 JJABHN CCN1CCN(c2ccc(NC(=S)NC(=O)c3cccc4c(Cl)cccc34)cc2)CC1 ZINC000032125273 556429278 /nfs/dbraw/zinc/42/92/78/556429278.db2.gz BGKCDOGORCPJCD-UHFFFAOYSA-N 0 3 453.011 4.762 40 0 JJABHN CCN1CCC[C@H]1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)Nc1ccccc1OC ZINC000008582768 562939918 /nfs/dbraw/zinc/93/99/18/562939918.db2.gz PMUNYGJMUDYHOB-QFIPXVFZSA-N 0 3 462.594 4.672 40 0 JJABHN CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccccc1OC ZINC000008686557 562952793 /nfs/dbraw/zinc/95/27/93/562952793.db2.gz IOVUNJOJGOCLHF-OAQYLSRUSA-N 0 3 464.635 4.528 40 0 JJABHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(SC)cc4)[C@H]3C2=O)cc1 ZINC000100577948 569765207 /nfs/dbraw/zinc/76/52/07/569765207.db2.gz NCVJUURNGMHNGL-SGNDLWITSA-N 0 3 460.555 4.858 40 0 JJABHN COc1ccc(OC)c([C@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2ccccc2)c1 ZINC000101040534 569780446 /nfs/dbraw/zinc/78/04/46/569780446.db2.gz PIXHGMNZUYLXTO-QKDODKLFSA-N 0 3 480.520 4.908 40 0 JJABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cc(OC)ccc4OC)[C@H]3C2=O)cc1 ZINC000101063782 569780938 /nfs/dbraw/zinc/78/09/38/569780938.db2.gz JSTRPIUJDBQWBQ-ZNZIZOMTSA-N 0 3 488.540 4.544 40 0 JJABHN COc1cccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4c(F)cccc4Cl)[C@@H]3C2=O)c1 ZINC000101249451 569788090 /nfs/dbraw/zinc/78/80/90/569788090.db2.gz GTHLNEAZSXTCLN-FKBYEOEOSA-N 0 3 452.869 4.539 40 0 JJABHN COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccc(C)cc4)CC3)cc2)cc1 ZINC000039755934 569811331 /nfs/dbraw/zinc/81/13/31/569811331.db2.gz JTEPTTKJULBQAV-UHFFFAOYSA-N 0 3 493.629 4.655 40 0 JJABHN COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4cccc(C)c4)CC3)cc2)cc1 ZINC000039752942 569811360 /nfs/dbraw/zinc/81/13/60/569811360.db2.gz BLARJQPZGBVVRW-UHFFFAOYSA-N 0 3 493.629 4.655 40 0 JJABHN CCOc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccccc4)CC3)cc2)cc1 ZINC000039761882 569811636 /nfs/dbraw/zinc/81/16/36/569811636.db2.gz SDVXIALEEGXZNK-UHFFFAOYSA-N 0 3 493.629 4.737 40 0 JJABHN O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1)C1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000039773263 569811876 /nfs/dbraw/zinc/81/18/76/569811876.db2.gz GISIUECRYVANEB-UHFFFAOYSA-N 0 3 485.556 4.616 40 0 JJABHN O=C1C2ON(c3ccccc3)[C@@H](c3cccc(Br)c3)[C@H]2C(=O)N1c1ccc(F)cc1 ZINC000102717439 569817171 /nfs/dbraw/zinc/81/71/71/569817171.db2.gz DSKQGJXZLGUQBV-HKBOAZHASA-N 0 3 467.294 4.639 40 0 JJABHN COc1cccc([C@H]2[C@H]3C(=O)N(c4ccc5ccccc5c4)C(=O)C3ON2c2ccccc2)c1 ZINC000102729552 569818010 /nfs/dbraw/zinc/81/80/10/569818010.db2.gz ICACOPHHXSRWJD-UODIDJSMSA-N 0 3 450.494 4.900 40 0 JJABHN CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Br)cc2F)o1 ZINC000223286440 569906223 /nfs/dbraw/zinc/90/62/23/569906223.db2.gz VCSMIMFPTFRFAL-RTWAWAEBSA-N 0 3 489.414 4.777 40 0 JJABHN CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCc2ccccc2CN2CCCCC2)cc1 ZINC000224817218 569958958 /nfs/dbraw/zinc/95/89/58/569958958.db2.gz FKNGKUALZQBVLH-UHFFFAOYSA-N 0 3 491.657 4.569 40 0 JJABHN O=C(NCc1ccccc1CN1CCCCC1)C1CCN(Cc2c(F)cccc2Cl)CC1 ZINC000224839951 569959845 /nfs/dbraw/zinc/95/98/45/569959845.db2.gz UOOSZUOSSRIKBD-UHFFFAOYSA-N 0 3 458.021 4.993 40 0 JJABHN CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccncc1 ZINC000225543670 570004269 /nfs/dbraw/zinc/00/42/69/570004269.db2.gz FZWVLLGYAKERQX-SXOMAYOGSA-N 0 3 496.640 4.831 40 0 JJABHN CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccncc1 ZINC000225543698 570004285 /nfs/dbraw/zinc/00/42/85/570004285.db2.gz FZWVLLGYAKERQX-RRPNLBNLSA-N 0 3 496.640 4.831 40 0 JJABHN Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)cc1 ZINC000225566006 570006183 /nfs/dbraw/zinc/00/61/83/570006183.db2.gz QKIIEHFQUXNBFZ-CLJLJLNGSA-N 0 3 482.613 4.577 40 0 JJABHN Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)Nc1ccc(OC2CCN(C)CC2)cc1 ZINC000225650320 570012393 /nfs/dbraw/zinc/01/23/93/570012393.db2.gz YDWQKJAHTDNSPV-BWAHOGKJSA-N 0 3 475.614 4.939 40 0 JJABHN O=C(c1ccccc1CN1CCCCC1)N1CCC[C@]2(CN(c3ccc(F)cc3)C(=O)O2)CC1 ZINC000257206755 570109892 /nfs/dbraw/zinc/10/98/92/570109892.db2.gz BETZLCPUZPWCCB-HHHXNRCGSA-N 0 3 465.569 4.833 40 0 JJABHN CN(C)CCOc1cccc(C(=O)N2CCC[C@@H]2c2cncc(Cc3cccc(Cl)c3)n2)c1 ZINC000257214937 570112616 /nfs/dbraw/zinc/11/26/16/570112616.db2.gz CNZYGUYNLLGIJZ-RUZDIDTESA-N 0 3 464.997 4.639 40 0 JJABHN CN1C(=O)CO[C@H]2CCN(Cc3cc(OCc4ccccc4)ccc3OCc3ccccc3)CC[C@@H]21 ZINC000257216418 570113022 /nfs/dbraw/zinc/11/30/22/570113022.db2.gz CULNPWVXUKIUHO-YTMVLYRLSA-N 0 3 486.612 4.666 40 0 JJABHN Nc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCCN2C(=O)c2ccccc2CN2CCCC2)n1 ZINC000257221843 570114606 /nfs/dbraw/zinc/11/46/06/570114606.db2.gz DQTZDASJQTXFAP-DEOSSOPVSA-N 0 3 459.569 4.828 40 0 JJABHN COc1ccc(CN2CCC[C@@](O)(COc3ccc(C)cc3C)CC2)cc1OCCCn1cccn1 ZINC000257255372 570124779 /nfs/dbraw/zinc/12/47/79/570124779.db2.gz KHEIRHWFQQZLKT-LJAQVGFWSA-N 0 3 493.648 4.774 40 0 JJABHN COc1cccc(-c2cccc(CC3(C(=O)NCCN4CCC(C)CC4)CCOCC3)c2)c1 ZINC000257263462 570127551 /nfs/dbraw/zinc/12/75/51/570127551.db2.gz LQAKQNPALUECKW-UHFFFAOYSA-N 0 3 450.623 4.550 40 0 JJABHN COc1ccc(Oc2nccnc2C2CCN(C(=O)c3ccccc3CN3CCCC3)CC2)cc1 ZINC000257274770 570131073 /nfs/dbraw/zinc/13/10/73/570131073.db2.gz NMOKWIYQBVKMOP-UHFFFAOYSA-N 0 3 472.589 4.893 40 0 JJABHN Cc1cc(C(=O)N2CCC[C@@H](Cc3ccc4ccoc4c3)CC2)nc(C2(C)CCN(C)CC2)n1 ZINC000257289120 570135306 /nfs/dbraw/zinc/13/53/06/570135306.db2.gz PXASYZONTYOHMI-OAQYLSRUSA-N 0 3 460.622 5.000 40 0 JJABHN Cc1ccc(N2C[C@]3(CCCN(Cc4cccc(OCc5ccccn5)c4)CC3)OCC2=O)cc1 ZINC000257290168 570135515 /nfs/dbraw/zinc/13/55/15/570135515.db2.gz QBWFKBUOJBROFG-GDLZYMKVSA-N 0 3 471.601 4.757 40 0 JJABHN NC(=O)c1cccc(-c2cnc(N)nc2[C@@H]2CCCN2Cc2cccc(-c3cccc(F)c3)c2)c1 ZINC000257296831 570137506 /nfs/dbraw/zinc/13/75/06/570137506.db2.gz RENVBZRWPRGIHR-VWLOTQADSA-N 0 3 467.548 4.968 40 0 JJABHN Cn1c2ccc(CN3CC[C@@H](Nc4cccc(F)c4)[C@@H](Cc4ccccc4)C3)cc2n(C)c1=O ZINC000257299619 570138346 /nfs/dbraw/zinc/13/83/46/570138346.db2.gz RQUPZFWXTUVTPO-WIOPSUGQSA-N 0 3 458.581 4.561 40 0 JJABHN COc1ccc(-c2nccc([C@@H]3CCCN3C(=O)C3(Cc4ccccc4)CCN(C)CC3)n2)cc1 ZINC000257299951 570138392 /nfs/dbraw/zinc/13/83/92/570138392.db2.gz RSHOHYAUOWDNSM-SANMLTNESA-N 0 3 470.617 4.770 40 0 JJABHN O=C(CC1CCN(Cc2cccc(OCc3ccccn3)c2)CC1)Nc1ccc2nccnc2c1 ZINC000257313439 570142602 /nfs/dbraw/zinc/14/26/02/570142602.db2.gz USKWURPHQZXMBZ-UHFFFAOYSA-N 0 3 467.573 4.845 40 0 JJABHN CC(=O)N(c1ccccc1)[C@@H]1COC2(C1)CCN(Cc1ccccc1OCc1cccnc1)CC2 ZINC000257319768 570144424 /nfs/dbraw/zinc/14/44/24/570144424.db2.gz VTZMUPCFQAZBQX-MHZLTWQESA-N 0 3 471.601 4.837 40 0 JJABHN CN(CCc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2Cl)CC[C@H]1NC(=O)OC(C)(C)C ZINC000257326680 570146560 /nfs/dbraw/zinc/14/65/60/570146560.db2.gz WYEMLMDNKAQFNM-AZOUXBGGSA-N 0 3 475.029 4.679 40 0 JJABHN CN1CCC(Cc2ccc(F)cc2)(C(=O)N2CCOC[C@H](Cc3cccc4occc43)C2)CC1 ZINC000257334024 570148729 /nfs/dbraw/zinc/14/87/29/570148729.db2.gz YEEWUIHVXAXEQW-JOCHJYFZSA-N 0 3 464.581 4.544 40 0 JJABHN CCOc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCCN(C)C)n2)cc1 ZINC000329008119 570181392 /nfs/dbraw/zinc/18/13/92/570181392.db2.gz LPPZSSRUEFBBPI-UHFFFAOYSA-N 0 3 461.488 5.158 40 0 JJABHN CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccc(F)cc1 ZINC000001325966 194087074 /nfs/dbraw/zinc/08/70/74/194087074.db2.gz IAOCUTNXIRNAQJ-JOCHJYFZSA-N 0 3 452.599 4.659 40 0 JJABHN CCN1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1cccc(OC)c1 ZINC000012635650 195067339 /nfs/dbraw/zinc/06/73/39/195067339.db2.gz LLJJVIIYTKJCDV-QHCPKHFHSA-N 0 3 478.662 4.837 40 0 JJABHN CCN1CCC[C@@H]1CN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000012707776 195093245 /nfs/dbraw/zinc/09/32/45/195093245.db2.gz JCQCMAIMUIQNOV-OAQYLSRUSA-N 0 3 468.985 4.709 40 0 JJABHN CN1CCC(O)(Cn2nc(-c3ccc(F)cc3)c3cc(NC(=O)Nc4ccccc4)ccc32)CC1 ZINC000057775044 195360491 /nfs/dbraw/zinc/36/04/91/195360491.db2.gz FQEZHFFKULLHMI-UHFFFAOYSA-N 0 3 473.552 4.943 40 0 JJABHN CCN(CC)C(=O)N1CN(c2ccccc2)C2(CCN(CCCSc3ccc(F)cc3)CC2)C1=O ZINC000005741644 520508820 /nfs/dbraw/zinc/50/88/20/520508820.db2.gz YOCOQXKQVYVZLB-UHFFFAOYSA-N 0 3 498.668 4.911 40 0 JJABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(OC(F)(F)F)cc4)[C@@H]3C2=O)cc1 ZINC000009478649 524928301 /nfs/dbraw/zinc/92/83/01/524928301.db2.gz BGTOLEVKKWBDTR-BDTNDASRSA-N 0 3 468.431 4.945 40 0 JJABHN Cc1noc(C)c1Cn1cc2c3c1cccc3[C@H](CC(C)C)N[C@H](C(=O)NCc1ccco1)C2 ZINC000049171807 526539297 /nfs/dbraw/zinc/53/92/97/526539297.db2.gz KFCAWIURLVTZFC-ZEQRLZLVSA-N 0 3 460.578 4.805 40 0 biogenic,in-vitro JJABHN Cn1nnnc1SCCNCc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl ZINC000016363663 527659814 /nfs/dbraw/zinc/65/98/14/527659814.db2.gz CBQJRTGVCJDMET-UHFFFAOYSA-N 0 3 458.802 4.631 40 0 JJABHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccc(Br)c4)[C@@H]3C2=O)cc1 ZINC000096295632 536664328 /nfs/dbraw/zinc/66/43/28/536664328.db2.gz WYVWBPPALSLZKV-FKBYEOEOSA-N 0 3 479.330 4.509 40 0 JJABHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@H](c4ccccc4)[C@H]3C2=O)cc1 ZINC000008741616 554643994 /nfs/dbraw/zinc/64/39/94/554643994.db2.gz XCAQZBSZLIKKDG-ZLNRFVROSA-N 0 3 476.916 4.568 40 0 JJABHN COC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccc(C)cc3)[C@H]2C1=O ZINC000008741559 554644044 /nfs/dbraw/zinc/64/40/44/554644044.db2.gz FWQFECJWKWTCSZ-VSKRKVRLSA-N 0 3 476.554 4.511 40 0 JJABHN CCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(O)cc4)[C@@H]3C2=O)cc1 ZINC000009462736 555232002 /nfs/dbraw/zinc/23/20/02/555232002.db2.gz DDAVAODKVWGTQY-SDHOMARFSA-N 0 3 458.514 4.622 40 0 JJABHN COc1ccc(-c2nc3cnccn3c2NCc2ccc3c(c2)OCO3)cc1CN1CCCCC1 ZINC000013564801 555500153 /nfs/dbraw/zinc/50/01/53/555500153.db2.gz JRKURZJJVCJBBO-UHFFFAOYSA-N 0 3 471.561 4.732 40 0 JJABHN O=C(CC1C(=O)N(CCC2=CCCCC2)c2nc3ccccc3n21)Nc1ccc2c(c1)OCO2 ZINC000019962080 555573373 /nfs/dbraw/zinc/57/33/73/555573373.db2.gz ROQQFVSXGXQUFJ-NRFANRHFSA-N 0 3 458.518 4.572 40 0 JJABHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccc(Br)c4)[C@H]3C2=O)cc1 ZINC000013713534 555591175 /nfs/dbraw/zinc/59/11/75/555591175.db2.gz WYVWBPPALSLZKV-FSSWDIPSSA-N 0 3 479.330 4.509 40 0 JJABHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)ccc1O ZINC000013752271 555610277 /nfs/dbraw/zinc/61/02/77/555610277.db2.gz FXRVZIUSXVMWPB-FSSWDIPSSA-N 0 3 485.323 4.759 40 0 JJABHN COC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccc(C)cc3)[C@@H]2C1=O ZINC000012017266 555884930 /nfs/dbraw/zinc/88/49/30/555884930.db2.gz FWQFECJWKWTCSZ-FKBYEOEOSA-N 0 3 476.554 4.511 40 0 JJABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)C3ON2c2ccccc2)cc1Br ZINC000017862257 556269360 /nfs/dbraw/zinc/26/93/60/556269360.db2.gz KCPNSCLXHOLDPK-FSSWDIPSSA-N 0 3 479.330 4.509 40 0 JJABHN CCOc1cc([C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)C3ON2c2ccccc2)ccc1O ZINC000018069399 556283507 /nfs/dbraw/zinc/28/35/07/556283507.db2.gz CLFLKKAXZPKSEK-SGNDLWITSA-N 0 3 478.932 4.804 40 0 JJABHN CCOC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccc(C)cc3)[C@H]2C1=O ZINC000018087409 556285911 /nfs/dbraw/zinc/28/59/11/556285911.db2.gz NYMXESZBJXQADW-VJBWXMMDSA-N 0 3 490.581 4.901 40 0 JJABHN CCOc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3cccc(Br)c3)[C@H]2C1=O ZINC000018114381 556289211 /nfs/dbraw/zinc/28/92/11/556289211.db2.gz ILRRTUNBFQAYMI-VJBWXMMDSA-N 0 3 493.357 4.899 40 0 JJABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccccc2)cc1Br ZINC000018187790 556300423 /nfs/dbraw/zinc/30/04/23/556300423.db2.gz QIFYGGOSVKHCEK-FSSWDIPSSA-N 0 3 497.320 4.648 40 0 JJABHN COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccc(CN3CCCCC3)o2)[C@@H]1c1ccccc1F ZINC000033872443 563111141 /nfs/dbraw/zinc/11/11/41/563111141.db2.gz BFLVNSZFGLVPLU-RUZDIDTESA-N 0 3 482.552 4.556 40 0 in-man JJABHN C[C@H]1CN(C[C@H](O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)C[C@H](C)O1 ZINC000036033809 569752357 /nfs/dbraw/zinc/75/23/57/569752357.db2.gz JYYUZJCGIJKDKE-ZQIUZPCESA-N 0 3 496.243 4.790 40 0 JJABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)C3ON2c2ccc(Cl)cc2)c(OC)c1 ZINC000100626316 569765756 /nfs/dbraw/zinc/76/57/56/569765756.db2.gz OVBRODNAMZDVAL-SGNDLWITSA-N 0 3 478.932 4.717 40 0 JJABHN COc1cccc([C@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2ccccc2)c1OC ZINC000101028389 569779943 /nfs/dbraw/zinc/77/99/43/569779943.db2.gz IJMYYCGLMIZEQX-KLJDGLGGSA-N 0 3 480.520 4.908 40 0 JJABHN CCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(O)cc4)[C@H]3C2=O)cc1 ZINC000101029492 569779946 /nfs/dbraw/zinc/77/99/46/569779946.db2.gz DDAVAODKVWGTQY-SDHSZQHLSA-N 0 3 458.514 4.622 40 0 JJABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccc(OC)c4)[C@H]3C2=O)cc1 ZINC000101089917 569782126 /nfs/dbraw/zinc/78/21/26/569782126.db2.gz FTVXESHJNBLTRS-DSITVLBTSA-N 0 3 458.514 4.535 40 0 JJABHN COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccc(Cl)cc2)ccc1O ZINC000101155966 569784891 /nfs/dbraw/zinc/78/48/91/569784891.db2.gz DATOMUUNBYGINO-FKBYEOEOSA-N 0 3 485.323 4.759 40 0 JJABHN CCOc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3cccc(Br)c3)[C@@H]2C1=O ZINC000101164317 569785334 /nfs/dbraw/zinc/78/53/34/569785334.db2.gz ILRRTUNBFQAYMI-VABKMULXSA-N 0 3 493.357 4.899 40 0 JJABHN CCOc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccc(SC)cc3)[C@@H]2C1=O ZINC000101212719 569787175 /nfs/dbraw/zinc/78/71/75/569787175.db2.gz MCDHGROHRRBXPD-HJOGWXRNSA-N 0 3 460.555 4.858 40 0 JJABHN O=C(Nc1ccc(I)cc1)[C@H]1CCCN(Cc2ccc(Cl)cc2)C1 ZINC000038834823 569808721 /nfs/dbraw/zinc/80/87/21/569808721.db2.gz DDSAMVHOINUAJP-HNNXBMFYSA-N 0 3 454.739 4.795 40 0 JJABHN Cc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(Br)c4)C(=O)C3ON2c2ccccc2)cc1 ZINC000102663050 569815271 /nfs/dbraw/zinc/81/52/71/569815271.db2.gz ZBBNWERRMZMRTL-BHIFYINESA-N 0 3 463.331 4.809 40 0 JJABHN COc1cccc([C@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2ccccc2)c1 ZINC000102721602 569817331 /nfs/dbraw/zinc/81/73/31/569817331.db2.gz ODNYNGYVSPLJMG-KKUQBAQOSA-N 0 3 450.494 4.900 40 0 JJABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)C3ON2c2ccccc2)cc1Br ZINC000102759889 569821750 /nfs/dbraw/zinc/82/17/50/569821750.db2.gz WUMVUHCFLQCRAE-BHIFYINESA-N 0 3 497.320 4.648 40 0 JJABHN O=C1C2ON(c3ccccc3)[C@H](c3ccccc3F)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000102767902 569823207 /nfs/dbraw/zinc/82/32/07/569823207.db2.gz YZYFGUQOTPCHLL-HBMCJLEFSA-N 0 3 456.395 4.896 40 0 JJABHN COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000138896258 569866580 /nfs/dbraw/zinc/86/65/80/569866580.db2.gz IPPSRKGTQIMDNV-FDFHNCONSA-N 0 3 479.330 4.509 40 0 JJABHN Cc1c(C)n(-c2cccc(Cl)c2)c(C)c1[C@@H]1[C@H](c2ccccn2)NC(=S)N1CCN(C)C ZINC000223255933 569905063 /nfs/dbraw/zinc/90/50/63/569905063.db2.gz IHGZBZBVLPAKSG-BJKOFHAPSA-N 0 3 468.070 4.985 40 0 JJABHN CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Cl)cc1Cl ZINC000223260078 569905223 /nfs/dbraw/zinc/90/52/23/569905223.db2.gz DMGBFWQURPALQU-LEWJYISDSA-N 0 3 460.434 4.713 40 0 JJABHN CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Br)cc2)o1 ZINC000223283617 569906072 /nfs/dbraw/zinc/90/60/72/569906072.db2.gz LGSNVOIYYCCRPI-SFTDATJTSA-N 0 3 471.424 4.638 40 0 JJABHN CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Br)cc2)o1 ZINC000223283780 569906092 /nfs/dbraw/zinc/90/60/92/569906092.db2.gz LGSNVOIYYCCRPI-NHCUHLMSSA-N 0 3 471.424 4.638 40 0 JJABHN O=C(COc1ccc(Cl)cc1Br)NCc1ccccc1CN1CCCCC1 ZINC000224830804 569959539 /nfs/dbraw/zinc/95/95/39/569959539.db2.gz WMLLFAIEESDXRT-UHFFFAOYSA-N 0 3 451.792 4.784 40 0 JJABHN O=C(NCc1ccccc1CN1CCCCC1)C1CCN(Cc2ccc(Cl)cc2F)CC1 ZINC000224853886 569960396 /nfs/dbraw/zinc/96/03/96/569960396.db2.gz GBPKDRDMQLTTHY-UHFFFAOYSA-N 0 3 458.021 4.993 40 0 JJABHN Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)c1 ZINC000225625562 570010505 /nfs/dbraw/zinc/01/05/05/570010505.db2.gz XIMAFXWYJVZGDO-RRPNLBNLSA-N 0 3 496.640 4.885 40 0 JJABHN COC(=O)CSc1nnc(NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)s1 ZINC000225859158 570025165 /nfs/dbraw/zinc/02/51/65/570025165.db2.gz JNALTKOOYZUGON-UHFFFAOYSA-N 0 3 496.658 4.510 40 0 JJABHN COc1ccc(CN2CCC[C@H]([C@@H](NC(=O)c3cccc(F)c3)c3ccccn3)C2)cc1OC ZINC000227307884 570040295 /nfs/dbraw/zinc/04/02/95/570040295.db2.gz QMCWWSIWHWTGHS-HFZDXXHNSA-N 0 3 463.553 4.621 40 0 JJABHN COc1ccc(CN2CCC[C@@H]([C@@H](NC(=O)c3cccc(F)c3)c3ccccn3)C2)cc1OC ZINC000227307871 570040340 /nfs/dbraw/zinc/04/03/40/570040340.db2.gz QMCWWSIWHWTGHS-QFQXNSOFSA-N 0 3 463.553 4.621 40 0 JJABHN COc1ccccc1-c1cccc(CC2(C(=O)NCCN3CCCC[C@@H]3C)CCOCC2)c1 ZINC000257200257 570107903 /nfs/dbraw/zinc/10/79/03/570107903.db2.gz ACPGNUXKSSIGCT-QFIPXVFZSA-N 0 3 450.623 4.692 40 0 JJABHN COc1ccccc1-c1cccc(CC2(C(=O)NCCN3CCCC[C@H]3C)CCOCC2)c1 ZINC000257200256 570107943 /nfs/dbraw/zinc/10/79/43/570107943.db2.gz ACPGNUXKSSIGCT-JOCHJYFZSA-N 0 3 450.623 4.692 40 0 JJABHN COc1ccccc1-c1ccccc1CN1CCN(C(C)=O)C[C@H](Cc2cnc3[nH]ccc3c2)C1 ZINC000257247719 570122440 /nfs/dbraw/zinc/12/24/40/570122440.db2.gz JADYPPXNAHFGSO-HSZRJFAPSA-N 0 3 468.601 4.762 40 0 JJABHN COc1ccc(C(=O)N2CCCC[C@H]3CN(Cc4ccccc4)C[C@H]32)cc1NCc1ccncc1 ZINC000257260759 570126585 /nfs/dbraw/zinc/12/65/85/570126585.db2.gz LEFRZLFULBGZQW-AHKZPQOWSA-N 0 3 470.617 4.829 40 0 JJABHN CN1C(=O)C2(C[C@@H]1Cc1ccc(F)cc1)CCN(Cc1cccc(OCc3ccccn3)c1)CC2 ZINC000257285356 570134184 /nfs/dbraw/zinc/13/41/84/570134184.db2.gz PGRYBZFOOOKUEB-SANMLTNESA-N 0 3 473.592 4.855 40 0 JJABHN COc1ccc(CN2CCC(COc3cccc(Cl)c3)(OC)CC2)cc1OCCn1cccn1 ZINC000257288789 570135108 /nfs/dbraw/zinc/13/51/08/570135108.db2.gz PVRSQTBVHOXVKI-UHFFFAOYSA-N 0 3 486.012 4.684 40 0 JJABHN CC1(C(=O)N2CCOC[C@H](Cc3cccc4cccnc43)C2)CCN(Cc2ccccc2)CC1 ZINC000257288310 570135142 /nfs/dbraw/zinc/13/51/42/570135142.db2.gz PTSAMDXHVOWDBB-XMMPIXPASA-N 0 3 457.618 4.555 40 0 JJABHN O=C(c1c[nH]nc1[C@@H]1CCN(Cc2ccccc2N2CCCCC2)C1)N1CCc2ccccc2C1 ZINC000257292317 570136219 /nfs/dbraw/zinc/13/62/19/570136219.db2.gz QKYHMZILXDHCHU-RUZDIDTESA-N 0 3 469.633 4.588 40 0 JJABHN Cc1ccsc1CN1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCOCC2)C1 ZINC000257297028 570137658 /nfs/dbraw/zinc/13/76/58/570137658.db2.gz RFLLZUOJTKZOKA-RUZDIDTESA-N 0 3 477.070 4.928 40 0 JJABHN COc1ccc(CN2CCC(COc3ccc(C)cc3C)(OC)CC2)cc1OCCn1ccnc1 ZINC000257298688 570138138 /nfs/dbraw/zinc/13/81/38/570138138.db2.gz RMWZRIMDYXJXAU-UHFFFAOYSA-N 0 3 479.621 4.648 40 0 JJABHN CN(CC(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)C1)C1CCCC1 ZINC000257311440 570141848 /nfs/dbraw/zinc/14/18/48/570141848.db2.gz UJLUBVGLPMZMCN-MHZLTWQESA-N 0 3 490.088 4.605 40 0 JJABHN CC(=O)Nc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(Cc4cnc5ccccc5c4)C2)C3)cc1 ZINC000020503524 519708095 /nfs/dbraw/zinc/70/80/95/519708095.db2.gz VNAKUUJHEWECRP-XUZZJYLKSA-N 0 3 464.569 4.641 40 0 biogenic,in-vitro JJABHN COc1cc(CNC[C@@H](O)c2ccccc2)cc(Br)c1OCc1ccc(F)cc1 ZINC000016195513 522459725 /nfs/dbraw/zinc/45/97/25/522459725.db2.gz FLCDHXDUZOQBDO-OAQYLSRUSA-N 0 3 460.343 4.999 40 0 JJABHN COC(=O)[C@@H](CC(C)C)NC(=O)[C@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000005082417 523566928 /nfs/dbraw/zinc/56/69/28/523566928.db2.gz MUCMEXXRUYKPLT-CLJLJLNGSA-N 0 3 490.669 4.743 40 0 JJABHN O=C(CCCN1CCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)CC1)c1ccccc1 ZINC000005063942 526433649 /nfs/dbraw/zinc/43/36/49/526433649.db2.gz GUSKXELJVXWYQK-UHFFFAOYSA-N 0 3 457.570 4.593 40 0 JJABHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(OC)cc4)[C@@]3(C)C2=O)cc1 ZINC000002349181 554160584 /nfs/dbraw/zinc/16/05/84/554160584.db2.gz TWPIELDCTJUEGR-CLCZQPDDSA-N 0 3 458.514 4.535 40 0 JJABHN CC[C@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)CC[C@H]1CC(=O)NCCN1CCCCC1 ZINC000005415384 554490728 /nfs/dbraw/zinc/49/07/28/554490728.db2.gz QZLMCCOGZMUPPE-OALUTQOASA-N 0 3 468.564 4.578 40 0 biogenic,in-vitro JJABHN CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1=NCCc2cc(O)c(OC)cc21 ZINC000005733285 554493178 /nfs/dbraw/zinc/49/31/78/554493178.db2.gz NCALAYAMQHIWMN-YQOVMPOYSA-N 0 3 464.606 4.799 40 0 biogenic,in-vitro JJABHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(SC)cc4)[C@H]3C2=O)cc1 ZINC000006142243 554508503 /nfs/dbraw/zinc/50/85/03/554508503.db2.gz NCVJUURNGMHNGL-SMIHKQSGSA-N 0 3 460.555 4.858 40 0 JJABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(O)c(OCC)c4)[C@H]3C2=O)cc1 ZINC000009216482 554984803 /nfs/dbraw/zinc/98/48/03/554984803.db2.gz FRXKTFLXEFCHHX-CYXNTTPDSA-N 0 3 488.540 4.631 40 0 JJABHN COc1ccc(-c2cc3nc4c(c(NC5CCN(Cc6ccccc6)CC5)n3n2)CCC4)cc1 ZINC000013562646 555497327 /nfs/dbraw/zinc/49/73/27/555497327.db2.gz WKBITYRCPOIUFQ-UHFFFAOYSA-N 0 3 453.590 4.970 40 0 JJABHN CCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccccc2)cc1OC ZINC000013787587 555619798 /nfs/dbraw/zinc/61/97/98/555619798.db2.gz ROGZTUDBUVLFII-SDHOMARFSA-N 0 3 476.504 4.674 40 0 JJABHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(Br)cc4)[C@H]3C2=O)cc1 ZINC000013810673 555626110 /nfs/dbraw/zinc/62/61/10/555626110.db2.gz OXTBQFFIMWQXLJ-VJBWXMMDSA-N 0 3 493.357 4.899 40 0 JJABHN COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc(CN3CCCC3)cc2)cc1OC ZINC000010328648 555686551 /nfs/dbraw/zinc/68/65/51/555686551.db2.gz NOYAGXPVUCWJTO-UHFFFAOYSA-N 0 3 487.600 4.524 40 0 JJABHN Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(C[NH+]3CCCC3)cc2)cc1 ZINC000010368207 555698711 /nfs/dbraw/zinc/69/87/11/555698711.db2.gz KKPPVKXZZXAUFW-UHFFFAOYSA-N 0 3 463.603 4.952 40 0 JJABHN Clc1ccccc1COc1cccc(CNCCSc2nnnn2-c2ccccc2)c1 ZINC000022107881 555874535 /nfs/dbraw/zinc/87/45/35/555874535.db2.gz LPXQCNADSGVYOK-UHFFFAOYSA-N 0 3 451.983 4.777 40 0 JJABHN Clc1ccc(OCc2ccccc2)c(CNCCSc2nnnn2-c2ccccc2)c1 ZINC000022107966 555874954 /nfs/dbraw/zinc/87/49/54/555874954.db2.gz HXUDXKPJBQHMGK-UHFFFAOYSA-N 0 3 451.983 4.777 40 0 JJABHN CCOc1cccc(CNCCCSc2nnnn2-c2ccccc2)c1OCc1ccccc1 ZINC000022108449 555875644 /nfs/dbraw/zinc/87/56/44/555875644.db2.gz QYWSIVWCYCJVDO-UHFFFAOYSA-N 0 3 475.618 4.912 40 0 JJABHN Clc1ccc([C@H](c2nnnn2CCc2ccccc2)N2CCN(C3CCCCC3)CC2)cc1 ZINC000022929907 555982722 /nfs/dbraw/zinc/98/27/22/555982722.db2.gz TYCGUFGOHWJHHL-RUZDIDTESA-N 0 3 465.045 4.609 40 0 JJABHN COc1cc(CNCCN2CCOCC2)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000022942540 555993121 /nfs/dbraw/zinc/99/31/21/555993121.db2.gz LITKFWBEITWVAK-UHFFFAOYSA-N 0 3 459.801 4.656 40 0 JJABHN CCOc1cc(CNCCN2CCOCC2)cc(Br)c1OCc1ccccc1Cl ZINC000023471958 556073918 /nfs/dbraw/zinc/07/39/18/556073918.db2.gz ZXXDRIPHHMCBFP-UHFFFAOYSA-N 0 3 483.834 4.502 40 0 JJABHN CN1CCC(C(=O)Nc2ccccc2)(N(Cc2ccccc2)C(=O)/C=C/c2cccs2)CC1 ZINC000015980665 556099527 /nfs/dbraw/zinc/09/95/27/556099527.db2.gz KBHKLYVZNRROPL-CCEZHUSRSA-N 0 3 459.615 4.893 40 0 JJABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2ccccc2)cc1 ZINC000018098388 556287361 /nfs/dbraw/zinc/28/73/61/556287361.db2.gz QZXIZLNPZVLRRS-ZNZIZOMTSA-N 0 3 450.494 4.900 40 0 JJABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4OC)[C@@H]3C2=O)cc1 ZINC000018120999 556290752 /nfs/dbraw/zinc/29/07/52/556290752.db2.gz QJBDARGNEBVBEL-SDHOMARFSA-N 0 3 458.514 4.535 40 0 JJABHN Cc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000018154566 556295274 /nfs/dbraw/zinc/29/52/74/556295274.db2.gz FPNWRGDFUMDEGI-FKBYEOEOSA-N 0 3 463.331 4.809 40 0 JJABHN CCN(CC)[C@@H](CNC(=O)c1cc(-c2ccc(Br)cc2)on1)c1ccc(OC)cc1 ZINC000028296102 556330626 /nfs/dbraw/zinc/33/06/26/556330626.db2.gz MMXFSSXABAUNIK-NRFANRHFSA-N 0 3 472.383 4.926 40 0 JJABHN O[C@@H](CNCc1ccccc1)Cn1c2ccccc2c2cc(I)ccc21 ZINC000028464523 556333837 /nfs/dbraw/zinc/33/38/37/556333837.db2.gz LCZAVVFQWOQCNW-SFHVURJKSA-N 0 3 456.327 4.550 40 0 JJABHN C[C@@]1(O)CCN(CCCc2ccccc2)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccc(F)cc1 ZINC000514288901 560033973 /nfs/dbraw/zinc/03/39/73/560033973.db2.gz CWHUFLSATFZWID-KYPHJKQUSA-N 0 3 452.595 4.816 40 0 biogenic,in-vitro JJABHN CN(C)CCNC(=O)NC[C@H]1CC[C@H]2[C@H](c3ccccc3)Nc3ccc(C(F)(F)F)cc3[C@H]2O1 ZINC000044460257 563172813 /nfs/dbraw/zinc/17/28/13/563172813.db2.gz MARIUIDCPUZLKZ-FUKQBSRTSA-N 0 3 476.543 4.569 40 0 in-vitro JJABHN COc1cc([C@@H]2c3cc4c(cc3O[C@H](NCCc3ccccc3)[C@@H]2C)OCO4)cc(OC)c1OC ZINC000061887385 563209672 /nfs/dbraw/zinc/20/96/72/563209672.db2.gz OOHSXVUDZOOJQR-LNSFUUPVSA-N 0 3 477.557 4.760 40 0 JJABHN COc1cc([C@@H]2c3cc4c(cc3O[C@H](NCCc3ccccc3)[C@H]2C)OCO4)cc(OC)c1OC ZINC000061887387 563209689 /nfs/dbraw/zinc/20/96/89/563209689.db2.gz OOHSXVUDZOOJQR-WDXFSKPBSA-N 0 3 477.557 4.760 40 0 JJABHN CCN1CCN(c2ccc(NC(=S)NC(=O)C=Cc3ccc(-c4ccccc4)o3)cc2)CC1 ZINC000057312927 569596471 /nfs/dbraw/zinc/59/64/71/569596471.db2.gz GHPYSPILYRXGKU-FYWRMAATSA-N 0 3 460.603 4.615 40 0 JJABHN COC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccc(C)cc3)[C@@H]2C1=O ZINC000100766368 569769363 /nfs/dbraw/zinc/76/93/63/569769363.db2.gz FWQFECJWKWTCSZ-BDTNDASRSA-N 0 3 476.554 4.511 40 0 JJABHN COc1cccc([C@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)C3ON2c2ccccc2)c1OC ZINC000101025657 569780009 /nfs/dbraw/zinc/78/00/09/569780009.db2.gz FQBIEQVUWIYORW-FIXSFTCYSA-N 0 3 478.932 4.717 40 0 JJABHN COC(=O)c1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)cc1 ZINC000101028256 569780042 /nfs/dbraw/zinc/78/00/42/569780042.db2.gz LAPBPRQUNKXYNB-FKBYEOEOSA-N 0 3 497.334 4.831 40 0 JJABHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Br)cc4)[C@@H]3C2=O)cc1 ZINC000101224335 569787444 /nfs/dbraw/zinc/78/74/44/569787444.db2.gz OXTBQFFIMWQXLJ-ZRBLBEILSA-N 0 3 493.357 4.899 40 0 JJABHN COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)C3ON2c2ccccc2)cc1Br ZINC000101226245 569787539 /nfs/dbraw/zinc/78/75/39/569787539.db2.gz YRLAJCYNFMQPET-VABKMULXSA-N 0 3 493.357 4.817 40 0 JJABHN CC(=O)Nc1ccc([C@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2ccccc2)cc1 ZINC000101226124 569787561 /nfs/dbraw/zinc/78/75/61/569787561.db2.gz YQRGJUQFSZDSIT-PVHODMMVSA-N 0 3 477.520 4.849 40 0 JJABHN Cc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000102705432 569816334 /nfs/dbraw/zinc/81/63/34/569816334.db2.gz FPNWRGDFUMDEGI-FDFHNCONSA-N 0 3 463.331 4.809 40 0 JJABHN CCOc1cc([C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)C3ON2c2ccccc2)ccc1O ZINC000102751877 569820915 /nfs/dbraw/zinc/82/09/15/569820915.db2.gz CLFLKKAXZPKSEK-TZRRMPRUSA-N 0 3 478.932 4.804 40 0 JJABHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(F)c(Br)c3)[C@H]2C(=O)N1c1ccc(F)cc1 ZINC000102760867 569822063 /nfs/dbraw/zinc/82/20/63/569822063.db2.gz BKCRHPMTXGBVNX-HKBOAZHASA-N 0 3 485.284 4.778 40 0 JJABHN COc1ccc(Br)cc1[C@H]1[C@H]2C(=O)N(c3ccccc3F)C(=O)C2ON1c1ccccc1 ZINC000102761498 569822367 /nfs/dbraw/zinc/82/23/67/569822367.db2.gz MOLRWMHDRADDEH-BHIFYINESA-N 0 3 497.320 4.648 40 0 JJABHN CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(F)cc2Br)o1 ZINC000223286989 569906258 /nfs/dbraw/zinc/90/62/58/569906258.db2.gz WRCNJGFPPQFITF-LEWJYISDSA-N 0 3 489.414 4.777 40 0 JJABHN S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccncc2)N1CCCNc1ccccc1 ZINC000225037057 569970989 /nfs/dbraw/zinc/97/09/89/569970989.db2.gz XOWMUWPXAFIQHP-JWQCQUIFSA-N 0 3 454.603 4.742 40 0 JJABHN CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)cc1OC ZINC000225179786 569980524 /nfs/dbraw/zinc/98/05/24/569980524.db2.gz KERHBMQXHLNYHE-CLJLJLNGSA-N 0 3 498.612 4.802 40 0 JJABHN Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)cc1 ZINC000225565920 570006142 /nfs/dbraw/zinc/00/61/42/570006142.db2.gz QKIIEHFQUXNBFZ-UIOOFZCWSA-N 0 3 482.613 4.577 40 0 JJABHN Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)cc1 ZINC000225565976 570006214 /nfs/dbraw/zinc/00/62/14/570006214.db2.gz QKIIEHFQUXNBFZ-IZZNHLLZSA-N 0 3 482.613 4.577 40 0 JJABHN Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)c1 ZINC000225625580 570010595 /nfs/dbraw/zinc/01/05/95/570010595.db2.gz XIMAFXWYJVZGDO-KAYWLYCHSA-N 0 3 496.640 4.885 40 0 JJABHN Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)c1 ZINC000225643032 570011752 /nfs/dbraw/zinc/01/17/52/570011752.db2.gz HLWSKZHGWYOUHW-CLJLJLNGSA-N 0 3 482.613 4.577 40 0 JJABHN Cc1ccc([C@H]2C[N@H+](Cc3ccccc3)C[C@H]2c2cc(=O)[n-]c(NCCCc3ccccn3)n2)o1 ZINC000247942360 570071380 /nfs/dbraw/zinc/07/13/80/570071380.db2.gz VGIJWLHFZNLOAY-RPWUZVMVSA-N 0 3 469.589 4.907 40 0 JJABHN Cc1ccc([C@H]2C[N@@H+](Cc3ccccc3)C[C@H]2c2cc(=O)[n-]c(NCCCc3ccccn3)n2)o1 ZINC000247942360 570071381 /nfs/dbraw/zinc/07/13/81/570071381.db2.gz VGIJWLHFZNLOAY-RPWUZVMVSA-N 0 3 469.589 4.907 40 0 JJABHN NC(=O)c1cccc(-c2cnc(N)nc2[C@@H]2CCCN2Cc2ccccc2-c2ccccc2F)c1 ZINC000257231278 570117416 /nfs/dbraw/zinc/11/74/16/570117416.db2.gz GGABEGNDINPIFO-VWLOTQADSA-N 0 3 467.548 4.968 40 0 JJABHN COc1ccc(F)cc1-c1ccc(C[C@@]2(C(=O)NCCN3CCCC[C@H]3C)CCCO2)cc1 ZINC000257233681 570118100 /nfs/dbraw/zinc/11/81/00/570118100.db2.gz GQFDKSINCHNWFK-NFQMXDRXSA-N 0 3 454.586 4.584 40 0 JJABHN COc1ccccc1-c1cc(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCC[C@H]4N(C)[C@H]3Cc2ccccc2)[nH]n1 ZINC000257237364 570119324 /nfs/dbraw/zinc/11/93/24/570119324.db2.gz HGCWKCPDCQPIIS-SIOLHWFBSA-N 0 3 470.617 4.784 40 0 JJABHN COC1(COc2ccc(C)cc2C)CCN(Cc2ccc(OCCn3cc(C)cn3)cc2)CC1 ZINC000257259527 570126109 /nfs/dbraw/zinc/12/61/09/570126109.db2.gz KYTOLZTZFLEHKP-UHFFFAOYSA-N 0 3 463.622 4.947 40 0 JJABHN CN1C(=O)CCC[C@]12CN(Cc1ccccc1OCc1ccccn1)C[C@H]2c1ccc(F)cc1 ZINC000257266631 570128611 /nfs/dbraw/zinc/12/86/11/570128611.db2.gz MDUOABXWSKEDPG-LBNVMWSVSA-N 0 3 459.565 4.780 40 0 JJABHN COc1ccc(Oc2cc(C)nc([C@H]3CCN(C(=O)c4ccccc4CN4CCCC4)C3)n2)cc1 ZINC000257279443 570132588 /nfs/dbraw/zinc/13/25/88/570132588.db2.gz OGRNBKCFZUPTMF-QFIPXVFZSA-N 0 3 472.589 4.811 40 0 JJABHN COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCCN3CCC(C)CC3)CCOCC2)cc1 ZINC000257311343 570141900 /nfs/dbraw/zinc/14/19/00/570141900.db2.gz UJADECIZEVNYAV-UHFFFAOYSA-N 0 3 468.613 4.689 40 0 JJABHN CC1(C(=O)N2CCOC[C@H](Cc3cccc4ccncc43)C2)CCN(Cc2ccccc2)CC1 ZINC000257332958 570148452 /nfs/dbraw/zinc/14/84/52/570148452.db2.gz XZLJAXZFLHKURH-XMMPIXPASA-N 0 3 457.618 4.555 40 0 JJABHN COc1ccc(-c2ccccc2)cc1CN1CCC(C)(c2nc(C)cc(C(=O)N(C)C)n2)CC1 ZINC000257332820 570148473 /nfs/dbraw/zinc/14/84/73/570148473.db2.gz XYUXJIKZGJABED-UHFFFAOYSA-N 0 3 458.606 4.716 40 0 JJABHN Cc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCCN(C)C)n2)cc1C(F)(F)F ZINC000328978428 570180435 /nfs/dbraw/zinc/18/04/35/570180435.db2.gz FZKSNSFFBJLIEE-UHFFFAOYSA-N 0 3 499.459 4.930 40 0 JJABHN CN(C)CCNc1nc(Nc2ccc(Cl)c(Cl)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329017448 570181765 /nfs/dbraw/zinc/18/17/65/570181765.db2.gz NMDSUKWKZNXPJL-UHFFFAOYSA-N 0 3 486.325 4.910 40 0 JJABHN CN(C)CCNc1nc(Nc2ccc(Cl)cc2Cl)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329056714 570183279 /nfs/dbraw/zinc/18/32/79/570183279.db2.gz VTUYSINUKUITHD-UHFFFAOYSA-N 0 3 486.325 4.910 40 0 JJABHN CCN1CCC[C@@H]1CN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=O)Nc1ccc(F)cc1 ZINC000001327074 194087391 /nfs/dbraw/zinc/08/73/91/194087391.db2.gz SLQSRXPDPPZHDJ-JOCHJYFZSA-N 0 3 450.558 4.802 40 0 JJABHN c1cnc2ccc([C@@H](c3nnnn3C3CCCCC3)N3CCN(C4CCCCC4)CC3)cc2c1 ZINC000001328021 194088216 /nfs/dbraw/zinc/08/82/16/194088216.db2.gz JILNTKBYIFPPCL-SANMLTNESA-N 0 3 459.642 4.766 40 0 JJABHN CCN1CCC[C@@H]1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)Nc1ccc(F)cc1 ZINC000001371592 194105938 /nfs/dbraw/zinc/10/59/38/194105938.db2.gz YRFYGFWBAHDLKJ-HSZRJFAPSA-N 0 3 450.558 4.802 40 0 JJABHN CCN1CCC[C@H]1CN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 ZINC000012707791 195093309 /nfs/dbraw/zinc/09/33/09/195093309.db2.gz DXRCUACZBIIDRR-NRFANRHFSA-N 0 3 468.985 4.709 40 0 JJABHN O=c1[nH]c2cc3c(cc2cc1CNc1ccc(N2CCN(Cc4ccccc4)CC2)cc1)CCC3 ZINC000057718548 195357970 /nfs/dbraw/zinc/35/79/70/195357970.db2.gz CTXWFRGKIBQFEI-UHFFFAOYSA-N 0 3 464.613 4.951 40 0 JJABHN CCOc1c(Br)cc(Br)cc1CNCCc1ccc(OC)c(OC)c1 ZINC000016688074 520591820 /nfs/dbraw/zinc/59/18/20/520591820.db2.gz RWRMPQUONQZXQC-UHFFFAOYSA-N 0 3 473.205 4.960 40 0 JJABHN COc1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@H](c4ccc(F)cc4)[C@@H]3C2=O)cc1 ZINC000006142248 554508528 /nfs/dbraw/zinc/50/85/28/554508528.db2.gz FRWUBWTWOBDLHQ-BDTNDASRSA-N 0 3 452.869 4.539 40 0 JJABHN O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)C1CCN(Cc2ccccc2Cl)CC1 ZINC000009063236 554880964 /nfs/dbraw/zinc/88/09/64/554880964.db2.gz WMJTTWLYWZKHTI-UHFFFAOYSA-N 0 3 484.021 4.992 40 0 JJABHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccc(Br)c4)[C@H]3C2=O)cc1 ZINC000009462492 555231513 /nfs/dbraw/zinc/23/15/13/555231513.db2.gz WYVWBPPALSLZKV-VSKRKVRLSA-N 0 3 479.330 4.509 40 0 JJABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(OC(F)(F)F)cc4)[C@@H]3C2=O)cc1 ZINC000013804688 555623015 /nfs/dbraw/zinc/62/30/15/555623015.db2.gz BGTOLEVKKWBDTR-FKBYEOEOSA-N 0 3 468.431 4.945 40 0 JJABHN CCOc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCCC4)cc3)cc2)cc1 ZINC000010315150 555681958 /nfs/dbraw/zinc/68/19/58/555681958.db2.gz XVUHZHSNCCJGAC-UHFFFAOYSA-N 0 3 479.602 4.734 40 0 JJABHN Clc1ccccc1COc1ccccc1CNCCSc1nnnn1-c1ccccc1 ZINC000022107736 555874387 /nfs/dbraw/zinc/87/43/87/555874387.db2.gz SWKAMEWPQTWGIQ-UHFFFAOYSA-N 0 3 451.983 4.777 40 0 JJABHN COc1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@@H](c4ccc(F)cc4)[C@@H]3C2=O)cc1 ZINC000018022631 556277642 /nfs/dbraw/zinc/27/76/42/556277642.db2.gz FRWUBWTWOBDLHQ-FKBYEOEOSA-N 0 3 452.869 4.539 40 0 JJABHN COC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccc(Cl)cc3)[C@@H](c3ccccc3)[C@@H]2C1=O ZINC000018031347 556278022 /nfs/dbraw/zinc/27/80/22/556278022.db2.gz QRLPNUQHXAAXTP-ACRUOGEOSA-N 0 3 496.972 4.856 40 0 JJABHN COc1ccc(CN(CCN(C)C)C(=O)c2cc3sccc3n2Cc2ccccc2)cc1OC ZINC000013083075 556278678 /nfs/dbraw/zinc/27/86/78/556278678.db2.gz XFYNKRNRVNVFAD-UHFFFAOYSA-N 0 3 477.630 4.972 40 0 JJABHN CC(=O)Nc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2ccccc2)cc1 ZINC000018067007 556282723 /nfs/dbraw/zinc/28/27/23/556282723.db2.gz YQRGJUQFSZDSIT-QKDODKLFSA-N 0 3 477.520 4.849 40 0 JJABHN COc1cccc([C@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2ccccc2)c1 ZINC000018096634 556286895 /nfs/dbraw/zinc/28/68/95/556286895.db2.gz ODNYNGYVSPLJMG-GSDHBNRESA-N 0 3 450.494 4.900 40 0 JJABHN CCOC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccccc3)[C@@H]2C1=O ZINC000018212022 556311187 /nfs/dbraw/zinc/31/11/87/556311187.db2.gz LWPNXNWVCGBEOG-FKBYEOEOSA-N 0 3 476.554 4.593 40 0 JJABHN O=C(CC1C(=O)N(Cc2ccco2)c2nc3ccccc3n21)Nc1cccc(C(F)(F)F)c1 ZINC000019817619 556383881 /nfs/dbraw/zinc/38/38/81/556383881.db2.gz YIGBXTTZAIONQO-IBGZPJMESA-N 0 3 454.408 4.765 40 0 JJABHN CC(=O)N1CCN(C[C@@H]2C=C(C)[C@H](Cc3nnc(Cc4c[nH]c5ccccc45)o3)C[C@H]2C(C)C)CC1 ZINC000030882973 556386657 /nfs/dbraw/zinc/38/66/57/556386657.db2.gz LHOYNNBRKQXEGO-GVUKDKGQSA-N 0 3 489.664 4.703 40 0 biogenic,in-vitro JJABHN CCN(CCN(C)C)C(=O)c1cnc(-c2noc3cc(-c4ccc(OC)cc4)ccc32)s1 ZINC000096154650 569736661 /nfs/dbraw/zinc/73/66/61/569736661.db2.gz IPOJYBNRZYJPJM-UHFFFAOYSA-N 0 3 450.564 4.651 40 0 JJABHN CCOC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccc(C)cc3)[C@@H]2C1=O ZINC000100766346 569769220 /nfs/dbraw/zinc/76/92/20/569769220.db2.gz NYMXESZBJXQADW-VABKMULXSA-N 0 3 490.581 4.901 40 0 JJABHN COc1cc([C@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2ccccc2)ccc1O ZINC000101096880 569782470 /nfs/dbraw/zinc/78/24/70/569782470.db2.gz BWJOUYSEFHXRDJ-ZNZIZOMTSA-N 0 3 466.493 4.605 40 0 JJABHN CCOc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccc(SC)cc3)[C@H]2C1=O ZINC000101212721 569787148 /nfs/dbraw/zinc/78/71/48/569787148.db2.gz MCDHGROHRRBXPD-SMIHKQSGSA-N 0 3 460.555 4.858 40 0 JJABHN Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccccc4)CC3)cc2)c(C)c1 ZINC000039747340 569811230 /nfs/dbraw/zinc/81/12/30/569811230.db2.gz QVAPDEJTTAFKLZ-UHFFFAOYSA-N 0 3 477.630 4.955 40 0 JJABHN Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccccc4)CC3)cc2)cc1C ZINC000039761222 569811624 /nfs/dbraw/zinc/81/16/24/569811624.db2.gz GHYKXFIEXQUPAL-UHFFFAOYSA-N 0 3 477.630 4.955 40 0 JJABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C([O-])=C3ON2c2ccc(OC)cc2)cc1 ZINC000102697738 569816001 /nfs/dbraw/zinc/81/60/01/569816001.db2.gz XTRQVPHRWLJOLA-KWXIBIRDSA-N 0 3 480.520 4.908 40 0 JJABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2ccc(OC)cc2)cc1 ZINC000102697738 569816002 /nfs/dbraw/zinc/81/60/02/569816002.db2.gz XTRQVPHRWLJOLA-KWXIBIRDSA-N 0 3 480.520 4.908 40 0 JJABHN COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)ccc1O ZINC000102726162 569817693 /nfs/dbraw/zinc/81/76/93/569817693.db2.gz FXRVZIUSXVMWPB-FDFHNCONSA-N 0 3 485.323 4.759 40 0 JJABHN COc1ccccc1[C@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)C2ON1c1ccccc1 ZINC000102730497 569818146 /nfs/dbraw/zinc/81/81/46/569818146.db2.gz YWWIZTJUVAVILE-BHIFYINESA-N 0 3 479.330 4.509 40 0 JJABHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(OC(F)(F)F)cc3)[C@H]2C(=O)N1c1ccccc1F ZINC000102759773 569821773 /nfs/dbraw/zinc/82/17/73/569821773.db2.gz GKUKRAQJHRKUNW-NJYVYQBISA-N 0 3 472.394 4.775 40 0 JJABHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(F)c(Br)c3)[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000102760864 569821967 /nfs/dbraw/zinc/82/19/67/569821967.db2.gz BKCRHPMTXGBVNX-ACRUOGEOSA-N 0 3 485.284 4.778 40 0 JJABHN Cc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)C(=O)c3ccc(OCCN(C)C)cc3)cc2c1 ZINC000205627175 569874037 /nfs/dbraw/zinc/87/40/37/569874037.db2.gz SUJXUSQTQOPDCL-UHFFFAOYSA-N 0 3 483.612 4.662 40 0 JJABHN CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Br)cc2)o1 ZINC000223283725 569906096 /nfs/dbraw/zinc/90/60/96/569906096.db2.gz LGSNVOIYYCCRPI-LEWJYISDSA-N 0 3 471.424 4.638 40 0 JJABHN CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Br)cc2F)o1 ZINC000223286385 569906179 /nfs/dbraw/zinc/90/61/79/569906179.db2.gz VCSMIMFPTFRFAL-SFTDATJTSA-N 0 3 489.414 4.777 40 0 JJABHN Cc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCN(C)C)o2)c(Br)c1 ZINC000223286741 569906248 /nfs/dbraw/zinc/90/62/48/569906248.db2.gz HOBKYQIBWORPCX-FCHUYYIVSA-N 0 3 485.451 4.947 40 0 JJABHN O=C(NCc1cccc(CN2CCOCC2)c1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 ZINC000224743412 569955640 /nfs/dbraw/zinc/95/56/40/569955640.db2.gz IHNYFSJZRIDHIB-UHFFFAOYSA-N 0 3 497.683 4.904 40 0 JJABHN Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccccc3CN3CCCCC3)cc2)cc1 ZINC000224819633 569959098 /nfs/dbraw/zinc/95/90/98/569959098.db2.gz VMKIBLKSCQECCY-UHFFFAOYSA-N 0 3 491.657 4.736 40 0 JJABHN Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)NCc2ccccc2CN2CCCCC2)cc1 ZINC000224820265 569959149 /nfs/dbraw/zinc/95/91/49/569959149.db2.gz YMLOBHXJHYYRPY-UHFFFAOYSA-N 0 3 491.657 4.736 40 0 JJABHN O=C(COc1ccc(Br)cc1Cl)NCc1ccccc1CN1CCCCC1 ZINC000224831311 569959487 /nfs/dbraw/zinc/95/94/87/569959487.db2.gz KOXQWNYJNCPJHS-UHFFFAOYSA-N 0 3 451.792 4.784 40 0 JJABHN CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)cc1OC ZINC000225179706 569980567 /nfs/dbraw/zinc/98/05/67/569980567.db2.gz KERHBMQXHLNYHE-FTJBHMTQSA-N 0 3 498.612 4.802 40 0 JJABHN CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccncc1 ZINC000225543636 570004225 /nfs/dbraw/zinc/00/42/25/570004225.db2.gz FZWVLLGYAKERQX-SVBPBHIXSA-N 0 3 496.640 4.831 40 0 JJABHN Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)c1 ZINC000225625520 570010519 /nfs/dbraw/zinc/01/05/19/570010519.db2.gz XIMAFXWYJVZGDO-SVBPBHIXSA-N 0 3 496.640 4.885 40 0 JJABHN Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccncc1 ZINC000225681516 570014339 /nfs/dbraw/zinc/01/43/39/570014339.db2.gz BDGLMLLLFAWKMO-FTJBHMTQSA-N 0 3 482.613 4.577 40 0 JJABHN O=C(NCCSc1nc(-c2ccccc2)n[nH]1)[C@@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1 ZINC000225907027 570026992 /nfs/dbraw/zinc/02/69/92/570026992.db2.gz FFXCHIHBJZLTDQ-GOSISDBHSA-N 0 3 490.460 4.899 40 0 JJABHN O=C1C2ON(c3ccccc3)[C@H](C=Cc3ccccc3)[C@@H]2C(=O)N1c1ccc(Br)cc1 ZINC000238900284 570047412 /nfs/dbraw/zinc/04/74/12/570047412.db2.gz IOHXZAQEYNFZBB-XPWALMASSA-N 0 3 475.342 4.841 40 0 JJABHN COC1(COc2cccc(Cl)c2)CCN(Cc2cccc(OCCn3ccnc3)c2)CC1 ZINC000257204614 570109290 /nfs/dbraw/zinc/10/92/90/570109290.db2.gz AVNFGWOTBRMBKB-UHFFFAOYSA-N 0 3 455.986 4.676 40 0 JJABHN COc1ccccc1Oc1nccnc1[C@@H]1CCCN(C(=O)c2ccccc2CN2CCCC2)C1 ZINC000257209216 570110665 /nfs/dbraw/zinc/11/06/65/570110665.db2.gz BPLDQGSJVFJPQB-JOCHJYFZSA-N 0 3 472.589 4.893 40 0 JJABHN COc1ccccc1Oc1nccnc1[C@H]1CCCN(C(=O)c2ccccc2CN2CCCC2)C1 ZINC000257209217 570110683 /nfs/dbraw/zinc/11/06/83/570110683.db2.gz BPLDQGSJVFJPQB-QFIPXVFZSA-N 0 3 472.589 4.893 40 0 JJABHN O=C(c1ccccc1CN1CCCCC1)N1CCC2(C[C@@H](Oc3ccc(F)cc3)CO2)CC1 ZINC000257214475 570112513 /nfs/dbraw/zinc/11/25/13/570112513.db2.gz CMCVUENOXHLNMV-XMMPIXPASA-N 0 3 452.570 4.654 40 0 JJABHN Cc1nc(C(=O)N2CCC[C@@H](Cc3cccc4cnccc43)CC2)cc(C2(C)CCN(C)CC2)n1 ZINC000257223067 570114975 /nfs/dbraw/zinc/11/49/75/570114975.db2.gz DVTQRQVFKWJYPU-JOCHJYFZSA-N 0 3 471.649 4.802 40 0 JJABHN O=C(c1ccccc1CN1CCCC1)N1CCC[C@]2(C[C@@H](Oc3ccc(Cl)cc3)CO2)C1 ZINC000257222991 570115040 /nfs/dbraw/zinc/11/50/40/570115040.db2.gz DVKHSFQBBZAERJ-BVAGGSTKSA-N 0 3 454.998 4.779 40 0 JJABHN Cc1noc(C)c1COc1ccc(CN(C)C[C@@H](O)Cn2c3ccccc3nc2C(F)(F)F)cc1 ZINC000257226045 570116007 /nfs/dbraw/zinc/11/60/07/570116007.db2.gz FIXGERZGUYYKJN-LJQANCHMSA-N 0 3 488.510 4.732 40 0 JJABHN COc1ccccc1OCC(=O)N1CC[C@H]2[C@@H](C1)[C@H](c1cccc(F)c1F)CN2Cc1ccccc1 ZINC000257226595 570116179 /nfs/dbraw/zinc/11/61/79/570116179.db2.gz FLHJQDJJWPCJBF-LSQMVHIFSA-N 0 3 492.566 4.869 40 0 JJABHN CN1CCC(Cc2cccc(F)c2)(C(=O)N2CCC[C@H](Cc3nccn4cccc34)CC2)CC1 ZINC000257228315 570116561 /nfs/dbraw/zinc/11/65/61/570116561.db2.gz FTJMZQFLALURRL-QFIPXVFZSA-N 0 3 462.613 4.599 40 0 JJABHN CN1CCC(Cc2cccc(F)c2)(C(=O)N2CCC[C@@H](Cc3nccn4cccc34)CC2)CC1 ZINC000257228314 570116579 /nfs/dbraw/zinc/11/65/79/570116579.db2.gz FTJMZQFLALURRL-JOCHJYFZSA-N 0 3 462.613 4.599 40 0 JJABHN CC(C)(C)OC(=O)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCC(Cc2ccccc2)CC1 ZINC000257255498 570124816 /nfs/dbraw/zinc/12/48/16/570124816.db2.gz KHSRPARXOWSXDR-XPGKHFPBSA-N 0 3 484.612 4.554 40 0 JJABHN Cc1cccc(CN2C(=O)CCCC[C@H]3[C@H]2CCN3C(=O)c2ccccc2CN2CCCC2)c1 ZINC000257257241 570125434 /nfs/dbraw/zinc/12/54/34/570125434.db2.gz KORUIMQOHOCQJM-RRPNLBNLSA-N 0 3 459.634 4.777 40 0 JJABHN Cc1ccn(CCCOc2ccc(CN3CCC(O)(COc4ccc(C)cc4C)CC3)cc2)n1 ZINC000257289135 570135266 /nfs/dbraw/zinc/13/52/66/570135266.db2.gz PXCUWFAWOONTPT-UHFFFAOYSA-N 0 3 463.622 4.683 40 0 JJABHN CC1(C(=O)N2CCOC[C@@H](Cc3cccc4cnccc43)C2)CCN(Cc2ccccc2)CC1 ZINC000257293900 570136666 /nfs/dbraw/zinc/13/66/66/570136666.db2.gz QRQOVSQGOGFDDZ-DEOSSOPVSA-N 0 3 457.618 4.555 40 0 JJABHN CN(C)CCNc1nc(Nc2ccc(OC(F)F)cc2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329014013 570181697 /nfs/dbraw/zinc/18/16/97/570181697.db2.gz MTPDMCUIXHAKLO-UHFFFAOYSA-N 0 3 483.441 5.361 40 0 JJABHN Cc1cccc(Cl)c1Nc1cc(-c2cccc(OC(F)(F)F)c2)nc(NCCN(C)C)n1 ZINC000329069758 570183914 /nfs/dbraw/zinc/18/39/14/570183914.db2.gz ZAOXADNGOQXLCO-UHFFFAOYSA-N 0 3 465.907 4.565 40 0 JJABHN c1cnc2ccc([C@H](c3nnnn3C3CCCCC3)N3CCN(C4CCCCC4)CC3)cc2c1 ZINC000001328025 194088208 /nfs/dbraw/zinc/08/82/08/194088208.db2.gz JILNTKBYIFPPCL-AREMUKBSSA-N 0 3 459.642 4.766 40 0 JJABHN CCN1CCC[C@H]1CN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=O)Nc1ccccc1Cl ZINC000012709779 195094453 /nfs/dbraw/zinc/09/44/53/195094453.db2.gz XBULZXLNTMMXMW-IBGZPJMESA-N 0 3 499.011 4.717 40 0 JJABHN COC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccccc3C)[C@@H](c3ccccc3)[C@@H]2C1=O ZINC000102862203 130334102 /nfs/dbraw/zinc/33/41/02/130334102.db2.gz QKMPHTDEXTYPHQ-FKBYEOEOSA-N 0 3 476.554 4.511 40 0 JJABHN Cc1cc(C)cc(OCC(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c1 ZINC000022746866 524441672 /nfs/dbraw/zinc/44/16/72/524441672.db2.gz FLVQLUOYIIGDOP-UHFFFAOYSA-N 0 3 488.657 4.518 40 0 JJABHN Cc1cc2c(cc1CN1CCCC[C@@H]1C[C@H](NC(=O)CC(C)(C)C)c1ccccn1)n(C)c(=O)n2C ZINC000072341334 525605752 /nfs/dbraw/zinc/60/57/52/525605752.db2.gz WCFJJQUTKUHDBS-VWNXMTODSA-N 0 3 491.680 4.619 40 0 JJABHN CCOc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=S)Nc3cccc(C)c3)cc2c1 ZINC000000928152 553865499 /nfs/dbraw/zinc/86/54/99/553865499.db2.gz JGSMTSPSSYCHHP-UHFFFAOYSA-N 0 3 464.635 4.530 40 0 JJABHN CCOc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=S)Nc3cccc(Cl)c3)cc2c1 ZINC000000928147 553865533 /nfs/dbraw/zinc/86/55/33/553865533.db2.gz BLKQMAKAYVQWFQ-UHFFFAOYSA-N 0 3 485.053 4.875 40 0 JJABHN CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccc(OC)cc1 ZINC000008829222 554719643 /nfs/dbraw/zinc/71/96/43/554719643.db2.gz HAMZZMBVWRGPBJ-JOCHJYFZSA-N 0 3 464.635 4.528 40 0 JJABHN CCN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4cccc(Cl)c4)o3)cc2)CC1 ZINC000008831740 554723576 /nfs/dbraw/zinc/72/35/76/554723576.db2.gz GNVNHGTXBXTHCI-UHFFFAOYSA-N 0 3 469.010 4.869 40 0 JJABHN Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccccc4C)CC3)cc2)cc1 ZINC000009062947 554880407 /nfs/dbraw/zinc/88/04/07/554880407.db2.gz YKYXWXNLWNRLBI-UHFFFAOYSA-N 0 3 477.630 4.955 40 0 JJABHN Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4cccc(C)c4)CC3)cc2)cc1 ZINC000009063059 554880734 /nfs/dbraw/zinc/88/07/34/554880734.db2.gz BTNKRTKKGPQMHF-UHFFFAOYSA-N 0 3 477.630 4.955 40 0 JJABHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccc(Br)c4)[C@H]3C2=O)cc1 ZINC000009109142 554897694 /nfs/dbraw/zinc/89/76/94/554897694.db2.gz PWHWIYMQADEYQQ-ZLNRFVROSA-N 0 3 493.357 4.899 40 0 JJABHN O=C(c1ccccn1)C1[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000009111564 554898997 /nfs/dbraw/zinc/89/89/97/554898997.db2.gz NHAQAWKNVZFSDC-RBUURGHLSA-N 0 3 497.554 4.938 40 0 JJABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccc(OC)c4)[C@@H]3C2=O)cc1 ZINC000009191498 554963712 /nfs/dbraw/zinc/96/37/12/554963712.db2.gz FTVXESHJNBLTRS-SDHOMARFSA-N 0 3 458.514 4.535 40 0 JJABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(F)c(Br)c4)[C@H]3C2=O)cc1 ZINC000009233829 555006891 /nfs/dbraw/zinc/00/68/91/555006891.db2.gz AGYOFJYQOBMALH-FSSWDIPSSA-N 0 3 481.321 4.948 40 0 JJABHN CN1C(=O)C(S(=O)(=O)c2ccc(C(C)(C)C)cc2)[C@H]2C[C@]1(C)Oc1ccc(Br)cc12 ZINC000009407651 555169156 /nfs/dbraw/zinc/16/91/56/555169156.db2.gz GJGUHSKFYOUAOR-LEDOBFOHSA-N 0 3 492.435 4.643 40 0 JJABHN COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCC(C)CC4)cc3)cc2)cc1 ZINC000019931960 555549345 /nfs/dbraw/zinc/54/93/45/555549345.db2.gz ZJKSHJNWUJRVIU-UHFFFAOYSA-N 0 3 493.629 4.980 40 0 JJABHN CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc([N-]S(=O)(=O)c2ccc(C)cc2)c(Cl)c1 ZINC000020042142 555614437 /nfs/dbraw/zinc/61/44/37/555614437.db2.gz RJZTVMSJTIAUBP-FQEVSTJZSA-N 0 3 478.058 4.834 40 0 JJABHN CC[C@H]1CCCC[N@H+]1CCCNC(=O)c1ccc([N-]S(=O)(=O)c2ccc(C)cc2)c(Cl)c1 ZINC000020042142 555614439 /nfs/dbraw/zinc/61/44/39/555614439.db2.gz RJZTVMSJTIAUBP-FQEVSTJZSA-N 0 3 478.058 4.834 40 0 JJABHN COc1ccc(Br)cc1[C@H]1[C@H]2C(=O)N(c3ccccc3C)C(=O)C2ON1c1ccccc1 ZINC000013787540 555619711 /nfs/dbraw/zinc/61/97/11/555619711.db2.gz AIBHKCYLLCQTEJ-VJBWXMMDSA-N 0 3 493.357 4.817 40 0 JJABHN CCOc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccc(SC)cc3)[C@H]2C1=O ZINC000013805800 555623370 /nfs/dbraw/zinc/62/33/70/555623370.db2.gz MCDHGROHRRBXPD-SGNDLWITSA-N 0 3 460.555 4.858 40 0 JJABHN COc1ccc([C@@]2(c3ccccc3)NC(=O)N(CCCN3CCC(c4ccccc4)CC3)C2=O)cc1 ZINC000011682492 555799135 /nfs/dbraw/zinc/79/91/35/555799135.db2.gz QAKVGHCHHKKDBQ-SSEXGKCCSA-N 0 3 483.612 4.760 40 0 in-man JJABHN COc1cc(CNCCCN2CCOCC2)cc(Br)c1OCc1ccccc1Cl ZINC000022074032 555870640 /nfs/dbraw/zinc/87/06/40/555870640.db2.gz LMXLCMIUWJWYGJ-UHFFFAOYSA-N 0 3 483.834 4.502 40 0 JJABHN Clc1ccccc1COc1ccc(CNCCSc2nnnn2-c2ccccc2)cc1 ZINC000022107754 555874382 /nfs/dbraw/zinc/87/43/82/555874382.db2.gz XCPALBNJWZIIKI-UHFFFAOYSA-N 0 3 451.983 4.777 40 0 JJABHN COc1cccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccc(Br)c4)[C@H]3C2=O)c1 ZINC000015320614 555897848 /nfs/dbraw/zinc/89/78/48/555897848.db2.gz QKZMJQOZAPPNGO-FSSWDIPSSA-N 0 3 479.330 4.509 40 0 JJABHN Cc1cccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccc(F)cc4)cc3)CC2)c1 ZINC000018005070 556275424 /nfs/dbraw/zinc/27/54/24/556275424.db2.gz YPDWARHKVDODQQ-UHFFFAOYSA-N 0 3 481.593 4.786 40 0 JJABHN CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1CC1=NCCc2cc(O)c(OC)cc21 ZINC000252257168 560040770 /nfs/dbraw/zinc/04/07/70/560040770.db2.gz NCALAYAMQHIWMN-PWAGRJGVSA-N 0 3 464.606 4.799 40 0 biogenic,in-vitro JJABHN COc1cc([C@H]2c3cc4c(cc3O[C@H](NCCc3ccccc3)[C@H]2C)OCO4)cc(OC)c1OC ZINC000061887389 569609304 /nfs/dbraw/zinc/60/93/04/569609304.db2.gz OOHSXVUDZOOJQR-ISHFZTIBSA-N 0 3 477.557 4.760 40 0 JJABHN CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4cccnc4)n3)cc2)c1 ZINC000087723492 569717980 /nfs/dbraw/zinc/71/79/80/569717980.db2.gz RADRIIWGHYFWPP-WEVVVXLNSA-N 0 3 493.571 4.591 40 0 JJABHN COc1cccc([C@H]2[C@H]3C(=O)N(c4ccc5ccccc5c4)C(=O)C3ON2c2ccccc2)c1 ZINC000095483650 569725140 /nfs/dbraw/zinc/72/51/40/569725140.db2.gz ICACOPHHXSRWJD-ZNZIZOMTSA-N 0 3 450.494 4.900 40 0 JJABHN Cc1ccccc1CN1CCc2nc3cc([C@H]4CCC[N@H+](Cc5ccccc5C)C4)[n-]n3c(=O)c2C1 ZINC000100493048 569762251 /nfs/dbraw/zinc/76/22/51/569762251.db2.gz SVFLYGUEHUXGJZ-VWLOTQADSA-N 0 3 481.644 4.990 40 0 JJABHN Cc1ccccc1CN1CCc2nc3cc([C@H]4CCC[N@@H+](Cc5ccccc5C)C4)[n-]n3c(=O)c2C1 ZINC000100493048 569762252 /nfs/dbraw/zinc/76/22/52/569762252.db2.gz SVFLYGUEHUXGJZ-VWLOTQADSA-N 0 3 481.644 4.990 40 0 JJABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2ccc(OC)cc2)cc1 ZINC000100878037 569774004 /nfs/dbraw/zinc/77/40/04/569774004.db2.gz XTRQVPHRWLJOLA-PVHODMMVSA-N 0 3 480.520 4.908 40 0 JJABHN Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000100923780 569775995 /nfs/dbraw/zinc/77/59/95/569775995.db2.gz FPNWRGDFUMDEGI-FSSWDIPSSA-N 0 3 463.331 4.809 40 0 JJABHN COC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)cc1 ZINC000101116525 569783421 /nfs/dbraw/zinc/78/34/21/569783421.db2.gz BHDBMIZMDLRZTN-BDTNDASRSA-N 0 3 497.334 4.831 40 0 JJABHN Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4ccccc4F)CC3)cc2)cc1 ZINC000039752945 569811350 /nfs/dbraw/zinc/81/13/50/569811350.db2.gz LGPWEPIHLRSJKP-UHFFFAOYSA-N 0 3 481.593 4.786 40 0 JJABHN COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)C3ON2c2ccc(Cl)cc2)c(OC)c1 ZINC000136119117 569864566 /nfs/dbraw/zinc/86/45/66/569864566.db2.gz OVBRODNAMZDVAL-KMDXXIMOSA-N 0 3 478.932 4.717 40 0 JJABHN CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Br)cc2F)o1 ZINC000223286543 569906184 /nfs/dbraw/zinc/90/61/84/569906184.db2.gz VCSMIMFPTFRFAL-NHCUHLMSSA-N 0 3 489.414 4.777 40 0 JJABHN CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Br)cc2F)o1 ZINC000223286495 569906199 /nfs/dbraw/zinc/90/61/99/569906199.db2.gz VCSMIMFPTFRFAL-LEWJYISDSA-N 0 3 489.414 4.777 40 0 JJABHN CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)NCc1ccccc1CN1CCCCC1 ZINC000224818995 569959101 /nfs/dbraw/zinc/95/91/01/569959101.db2.gz SYIGDJQEJXCTLX-UHFFFAOYSA-N 0 3 491.657 4.569 40 0 JJABHN COC(=O)c1cc2cc(NC(=S)NCCNc3cc(C)nc4ccccc43)ccc2s1 ZINC000225231288 569984446 /nfs/dbraw/zinc/98/44/46/569984446.db2.gz IGCJNJHAIJKGPA-UHFFFAOYSA-N 0 3 450.589 4.943 40 0 JJABHN Cc1ccc([C@@H]2C[N@H+](Cc3ccccc3)C[C@H]2c2cc(=O)[n-]c(NCCc3ccncc3)n2)o1 ZINC000252515173 570082842 /nfs/dbraw/zinc/08/28/42/570082842.db2.gz HTMLXKKCONTASJ-DHIUTWEWSA-N 0 3 455.562 4.516 40 0 JJABHN Cc1ccc([C@@H]2C[N@@H+](Cc3ccccc3)C[C@H]2c2cc(=O)[n-]c(NCCc3ccncc3)n2)o1 ZINC000252515173 570082844 /nfs/dbraw/zinc/08/28/44/570082844.db2.gz HTMLXKKCONTASJ-DHIUTWEWSA-N 0 3 455.562 4.516 40 0 JJABHN CC1(C(=O)N2CCOC[C@@H](Cc3ccc4cnccc4c3)C2)CCN(Cc2ccccc2)CC1 ZINC000257205722 570109575 /nfs/dbraw/zinc/10/95/75/570109575.db2.gz BAIXEXVUJKFIJJ-VWLOTQADSA-N 0 3 457.618 4.555 40 0 JJABHN CC1(C(=O)N2CCOC[C@H](Cc3ccc4cnccc4c3)C2)CCN(Cc2ccccc2)CC1 ZINC000257205721 570109603 /nfs/dbraw/zinc/10/96/03/570109603.db2.gz BAIXEXVUJKFIJJ-RUZDIDTESA-N 0 3 457.618 4.555 40 0 JJABHN O=C(c1ccccc1CN1CCCCC1)N1CCC[C@@]2(CN(c3ccc(F)cc3)C(=O)O2)CC1 ZINC000257206756 570110051 /nfs/dbraw/zinc/11/00/51/570110051.db2.gz BETZLCPUZPWCCB-MHZLTWQESA-N 0 3 465.569 4.833 40 0 JJABHN CN1C(=O)C2(C[C@@H]1Cc1ccccc1)CCN(Cc1ccccc1OCc1ccccn1)CC2 ZINC000257276786 570131552 /nfs/dbraw/zinc/13/15/52/570131552.db2.gz NVCBQVPGOFDRLV-SANMLTNESA-N 0 3 455.602 4.716 40 0 JJABHN CN1C(=O)C2(C[C@H]1Cc1ccccc1)CCN(Cc1ccccc1OCc1ccccn1)CC2 ZINC000257276785 570131573 /nfs/dbraw/zinc/13/15/73/570131573.db2.gz NVCBQVPGOFDRLV-AREMUKBSSA-N 0 3 455.602 4.716 40 0 JJABHN CC1(C(=O)N2CCOC[C@@H](Cc3cccc4cccnc43)C2)CCN(Cc2ccccc2)CC1 ZINC000257288309 570135125 /nfs/dbraw/zinc/13/51/25/570135125.db2.gz PTSAMDXHVOWDBB-DEOSSOPVSA-N 0 3 457.618 4.555 40 0 JJABHN Cc1ccsc1CN1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCN(C)CC2)C1 ZINC000257323007 570145364 /nfs/dbraw/zinc/14/53/64/570145364.db2.gz WIJRFPTUYIFTKR-SANMLTNESA-N 0 3 490.113 4.844 40 0 JJABHN Cc1ccc(Cl)c(C)c1Nc1cc(-c2cccc(OC(F)(F)F)c2)nc(NCCN(C)C)n1 ZINC000328977866 570180322 /nfs/dbraw/zinc/18/03/22/570180322.db2.gz FWPLLMAHFGTPGF-UHFFFAOYSA-N 0 3 479.934 4.873 40 0 JJABHN CCN1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccccc1F ZINC000001371125 194105273 /nfs/dbraw/zinc/10/52/73/194105273.db2.gz LVKITAHDFQIKSC-NRFANRHFSA-N 0 3 450.558 4.802 40 0 JJABHN CCN1CCC[C@H]1CN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1ccccc1F ZINC000001371379 194105525 /nfs/dbraw/zinc/10/55/25/194105525.db2.gz XWVHFNDPWFMPFV-FQEVSTJZSA-N 0 3 450.558 4.802 40 0 JJABHN COc1cccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccc(Br)c4)[C@H]3C2=O)c1 ZINC000001424824 194118758 /nfs/dbraw/zinc/11/87/58/194118758.db2.gz QKZMJQOZAPPNGO-VSKRKVRLSA-N 0 3 479.330 4.509 40 0 JJABHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@H](c4cccs4)[C@H]3C2=O)cc1 ZINC000004110942 194379347 /nfs/dbraw/zinc/37/93/47/194379347.db2.gz PKKVEPJHYSGKOU-NJYVYQBISA-N 0 3 482.945 4.629 40 0 JJABHN COc1ccc([C@]2(c3ccccc3)NC(=O)N(CCCN3CCC(c4ccccc4)CC3)C2=O)cc1 ZINC000004214281 194384920 /nfs/dbraw/zinc/38/49/20/194384920.db2.gz QAKVGHCHHKKDBQ-PMERELPUSA-N 0 3 483.612 4.760 40 0 in-man JJABHN CCN1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccc(OC)cc1 ZINC000012704534 195092157 /nfs/dbraw/zinc/09/21/57/195092157.db2.gz GSXYQQBSLRCRLE-QHCPKHFHSA-N 0 3 462.594 4.672 40 0 JJABHN CCN1CCC[C@@H]1CN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=O)Nc1ccc(OC)cc1 ZINC000012706560 195092884 /nfs/dbraw/zinc/09/28/84/195092884.db2.gz HUDOGQYSCHDRKM-JOCHJYFZSA-N 0 3 462.594 4.672 40 0 JJABHN COc1cc([C@H]2c3cc4c(cc3O[C@H](NCc3ccccc3)[C@@H]2C)OCO4)cc(OC)c1OC ZINC000059111601 195389231 /nfs/dbraw/zinc/38/92/31/195389231.db2.gz CUKBCVYSDUVKMO-YDZMPMGISA-N 0 3 463.530 4.717 40 0 JJABHN CS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccccc2CN2CCCCC2)cc1)c1ccccc1 ZINC000224818630 195461133 /nfs/dbraw/zinc/46/11/33/195461133.db2.gz ZXUREIZTQDPTSH-UHFFFAOYSA-N 0 3 491.657 4.569 40 0 JJABHN COc1ccc(NC(=O)OC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3cccs3)nn2C)cc1 ZINC000008635846 524582089 /nfs/dbraw/zinc/58/20/89/524582089.db2.gz INMZXTBXIMALJF-HQRMLTQVSA-N 0 3 452.580 4.584 40 0 biogenic,in-vitro JJABHN COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C[N@@H+]4CCC[C@H](C)C4)cc3)cc2)cc1 ZINC000020458500 524691394 /nfs/dbraw/zinc/69/13/94/524691394.db2.gz FGTVLQSCPMEOAN-FQEVSTJZSA-N 0 3 493.629 4.980 40 0 JJABHN COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C[N@H+]4CCC[C@H](C)C4)cc3)cc2)cc1 ZINC000020458500 524691404 /nfs/dbraw/zinc/69/14/04/524691404.db2.gz FGTVLQSCPMEOAN-FQEVSTJZSA-N 0 3 493.629 4.980 40 0 JJABHN Clc1ccc(COc2ccc(Br)cc2CNCCN2CCOCC2)c(Cl)c1 ZINC000023255793 526951167 /nfs/dbraw/zinc/95/11/67/526951167.db2.gz QRUCWYRELOXYPD-UHFFFAOYSA-N 0 3 474.226 4.757 40 0 JJABHN NS(=O)(=O)c1ccc(CCNCc2ccccc2OCc2ccc(Cl)cc2Cl)cc1 ZINC000016449699 527312070 /nfs/dbraw/zinc/31/20/70/527312070.db2.gz BAZSKKKIXVMXGA-UHFFFAOYSA-N 0 3 465.402 4.552 40 0 JJABHN COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccc(CN3CCCCC3)o2)[C@H]1c1ccccc1F ZINC000000587097 553711092 /nfs/dbraw/zinc/71/10/92/553711092.db2.gz BFLVNSZFGLVPLU-VWLOTQADSA-N 0 3 482.552 4.556 40 0 in-man JJABHN CCOC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccccc3C)[C@@H](c3ccccc3)[C@@H]2C1=O ZINC000008741708 554644404 /nfs/dbraw/zinc/64/44/04/554644404.db2.gz QKGHOTIOQYKHCM-VABKMULXSA-N 0 3 490.581 4.901 40 0 JJABHN COc1ccc(N2OC3C(=O)N(c4cccc5ccccc54)C(=O)[C@@H]3[C@H]2c2ccccc2)cc1 ZINC000009019265 554866776 /nfs/dbraw/zinc/86/67/76/554866776.db2.gz KKTSAQMJSJALQX-TWJOJJKGSA-N 0 3 450.494 4.900 40 0 JJABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(F)c(Br)c4)[C@H]3C2=O)cc1 ZINC000009233833 555006876 /nfs/dbraw/zinc/00/68/76/555006876.db2.gz AGYOFJYQOBMALH-VSKRKVRLSA-N 0 3 481.321 4.948 40 0 JJABHN CCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(O)cc4)[C@@H]3C2=O)cc1 ZINC000009462738 555231996 /nfs/dbraw/zinc/23/19/96/555231996.db2.gz DDAVAODKVWGTQY-GVAUOCQISA-N 0 3 458.514 4.622 40 0 JJABHN COc1ccccc1[C@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)C2ON1c1ccccc1 ZINC000013513802 555484875 /nfs/dbraw/zinc/48/48/75/555484875.db2.gz YWWIZTJUVAVILE-FSSWDIPSSA-N 0 3 479.330 4.509 40 0 JJABHN CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc([N-]S(=O)(=O)c2ccc(C)cc2)c(Cl)c1 ZINC000020042139 555614303 /nfs/dbraw/zinc/61/43/03/555614303.db2.gz RJZTVMSJTIAUBP-HXUWFJFHSA-N 0 3 478.058 4.834 40 0 JJABHN CC[C@@H]1CCCC[N@H+]1CCCNC(=O)c1ccc([N-]S(=O)(=O)c2ccc(C)cc2)c(Cl)c1 ZINC000020042139 555614307 /nfs/dbraw/zinc/61/43/07/555614307.db2.gz RJZTVMSJTIAUBP-HXUWFJFHSA-N 0 3 478.058 4.834 40 0 JJABHN COc1cc(CN[C@H](C)[C@H](O)c2ccccc2)cc(Br)c1OCc1cccnc1 ZINC000022107370 555874259 /nfs/dbraw/zinc/87/42/59/555874259.db2.gz RUHSCLXWFNNDHU-ZHRRBRCNSA-N 0 3 457.368 4.643 40 0 JJABHN COc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OCc1ccc(F)cc1Cl ZINC000022108050 555874915 /nfs/dbraw/zinc/87/49/15/555874915.db2.gz HUHMCTFWYRONQY-UHFFFAOYSA-N 0 3 499.999 4.924 40 0 JJABHN CCOc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OCc1cccs1 ZINC000022108096 555875045 /nfs/dbraw/zinc/87/50/45/555875045.db2.gz LEOTVKXLGOBQQF-UHFFFAOYSA-N 0 3 467.620 4.583 40 0 JJABHN CCOc1cc(CNCCCSc2nnnn2C)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000022109284 555876181 /nfs/dbraw/zinc/87/61/81/555876181.db2.gz BZUCYANKZQCVCK-UHFFFAOYSA-N 0 3 482.437 4.767 40 0 JJABHN Clc1ccc([C@@H](c2nnnn2CCc2ccccc2)N2CCN(C3CCCCC3)CC2)cc1 ZINC000022929909 555982778 /nfs/dbraw/zinc/98/27/78/555982778.db2.gz TYCGUFGOHWJHHL-VWLOTQADSA-N 0 3 465.045 4.609 40 0 JJABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)C3ON2c2ccc(OC)cc2)cc1 ZINC000018099955 556287772 /nfs/dbraw/zinc/28/77/72/556287772.db2.gz WBODFGCOJUDTNL-SGNDLWITSA-N 0 3 478.932 4.717 40 0 JJABHN O=C(CC1C(=O)N(Cc2ccco2)c2nc3ccccc3n21)Nc1cccc(C(F)(F)F)c1 ZINC000019817616 556383834 /nfs/dbraw/zinc/38/38/34/556383834.db2.gz YIGBXTTZAIONQO-LJQANCHMSA-N 0 3 454.408 4.765 40 0 JJABHN CCN1CCC[C@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccc(OC)cc1OC ZINC000008685679 562952593 /nfs/dbraw/zinc/95/25/93/562952593.db2.gz KXNWGWWYNFNKJS-NRFANRHFSA-N 0 3 494.661 4.537 40 0 JJABHN Cc1cc2c(cc1CN1CCCC[C@H]1C[C@H](NC(=O)CC(C)(C)C)c1ccccn1)n(C)c(=O)n2C ZINC000072341335 569703476 /nfs/dbraw/zinc/70/34/76/569703476.db2.gz WCFJJQUTKUHDBS-UPVQGACJSA-N 0 3 491.680 4.619 40 0 JJABHN COC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1 ZINC000101116522 569783458 /nfs/dbraw/zinc/78/34/58/569783458.db2.gz BHDBMIZMDLRZTN-FSSWDIPSSA-N 0 3 497.334 4.831 40 0 JJABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(OC(F)(F)F)cc4)[C@H]3C2=O)cc1 ZINC000101202022 569786936 /nfs/dbraw/zinc/78/69/36/569786936.db2.gz BGTOLEVKKWBDTR-VSKRKVRLSA-N 0 3 468.431 4.945 40 0 JJABHN O=C(Nc1ccc(I)cc1)[C@@H]1CCCN(Cc2ccc(Cl)cc2)C1 ZINC000038834824 569808765 /nfs/dbraw/zinc/80/87/65/569808765.db2.gz DDSAMVHOINUAJP-OAHLLOKOSA-N 0 3 454.739 4.795 40 0 JJABHN O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)C1CCN(Cc2ccccc2)CC1 ZINC000039767814 569811781 /nfs/dbraw/zinc/81/17/81/569811781.db2.gz AYASZBQWNIPJAQ-UHFFFAOYSA-N 0 3 484.021 4.992 40 0 JJABHN COC(=O)c1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)cc1 ZINC000102723637 569817518 /nfs/dbraw/zinc/81/75/18/569817518.db2.gz LAPBPRQUNKXYNB-BHIFYINESA-N 0 3 497.334 4.831 40 0 JJABHN COc1cccc([C@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2ccccc2)c1OC ZINC000102723700 569817578 /nfs/dbraw/zinc/81/75/78/569817578.db2.gz IJMYYCGLMIZEQX-CMTIAEDTSA-N 0 3 480.520 4.908 40 0 JJABHN CCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccccc2)cc1OC ZINC000102759148 569821541 /nfs/dbraw/zinc/82/15/41/569821541.db2.gz ROGZTUDBUVLFII-DSNGMDLFSA-N 0 3 476.504 4.674 40 0 JJABHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(F)c(Br)c3)[C@H]2C(=O)N1c1ccccc1F ZINC000102760212 569821858 /nfs/dbraw/zinc/82/18/58/569821858.db2.gz IQVSGJGTBVUQAH-NJYVYQBISA-N 0 3 485.284 4.778 40 0 JJABHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(OC(F)(F)F)cc3)[C@H]2C(=O)N1c1ccc(F)cc1 ZINC000102761250 569821998 /nfs/dbraw/zinc/82/19/98/569821998.db2.gz HRROAIDPKJDDAX-NJYVYQBISA-N 0 3 472.394 4.775 40 0 JJABHN Cc1ccc(C(=O)OCc2ccc([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1 ZINC000113149554 569861347 /nfs/dbraw/zinc/86/13/47/569861347.db2.gz OURRXQUGYQRVML-AREMUKBSSA-N 0 3 453.542 4.890 40 0 world JJABHN CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Cl)cc1Cl ZINC000223259955 569905208 /nfs/dbraw/zinc/90/52/08/569905208.db2.gz DMGBFWQURPALQU-SFTDATJTSA-N 0 3 460.434 4.713 40 0 JJABHN O=C(NC[C@@H]1COc2ccccc2O1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 ZINC000225272543 569987368 /nfs/dbraw/zinc/98/73/68/569987368.db2.gz ZKFAOYMQHMBXPS-AREMUKBSSA-N 0 3 456.586 4.711 40 0 JJABHN O=C(NCCSc1nc(-c2ccccc2)n[nH]1)[C@@H]1CCCN(Cc2c(Cl)cccc2Cl)C1 ZINC000225910061 570027235 /nfs/dbraw/zinc/02/72/35/570027235.db2.gz FMWYIUJSLRGDKA-QGZVFWFLSA-N 0 3 490.460 4.899 40 0 JJABHN Cc1ccc([C@H]2C[N@H+](Cc3ccccc3)C[C@H]2c2cc(=O)[n-]c(NCCc3ccncc3)n2)o1 ZINC000252515174 570082818 /nfs/dbraw/zinc/08/28/18/570082818.db2.gz HTMLXKKCONTASJ-PKTZIBPZSA-N 0 3 455.562 4.516 40 0 JJABHN Cc1ccc([C@H]2C[N@@H+](Cc3ccccc3)C[C@H]2c2cc(=O)[n-]c(NCCc3ccncc3)n2)o1 ZINC000252515174 570082819 /nfs/dbraw/zinc/08/28/19/570082819.db2.gz HTMLXKKCONTASJ-PKTZIBPZSA-N 0 3 455.562 4.516 40 0 JJABHN CC(C)[C@@H]1C[C@@]2(CCCN2Cc2ccc3c(c2)n(C)c(=O)n3C)CO[C@H]1c1cccc(F)c1 ZINC000257209862 570110937 /nfs/dbraw/zinc/11/09/37/570110937.db2.gz BSFADRKBPIEOIB-LNBJVWSJSA-N 0 3 451.586 4.785 40 0 JJABHN CN1CCC(Cc2cccc(F)c2)(C(=O)N2CCOC[C@H](Cc3ccc4ccoc4c3)C2)CC1 ZINC000257216547 570112988 /nfs/dbraw/zinc/11/29/88/570112988.db2.gz CUZMUUUSSPRAGG-HSZRJFAPSA-N 0 3 464.581 4.544 40 0 JJABHN COC1(COc2cccc(Cl)c2)CCN(Cc2cccc(OCCCN3CCCC3=O)c2)CC1 ZINC000257221899 570114622 /nfs/dbraw/zinc/11/46/22/570114622.db2.gz DQZWMIPTCNEGSR-UHFFFAOYSA-N 0 3 487.040 4.791 40 0 JJABHN COc1cc(CN2CCC(COc3ccc(C)cc3C)(OC)CC2)ccc1OCCn1ccnc1 ZINC000257233883 570118176 /nfs/dbraw/zinc/11/81/76/570118176.db2.gz GREGNQUWRGHDQR-UHFFFAOYSA-N 0 3 479.621 4.648 40 0 JJABHN CC[C@H](C(=O)N1CCCC[C@H]2CN(Cc3ccc(N4CCCC4=O)cc3)C[C@H]21)c1ccccc1 ZINC000257235011 570118564 /nfs/dbraw/zinc/11/85/64/570118564.db2.gz GVZNHMQQELSIAA-DOEKTCAHSA-N 0 3 459.634 4.820 40 0 JJABHN CN1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)c1cccc(-c2cncnc2)n1 ZINC000257259683 570126321 /nfs/dbraw/zinc/12/63/21/570126321.db2.gz KZMUZNWBSLGKKQ-NWFYCVFPSA-N 0 3 467.617 4.627 40 0 JJABHN CN(Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2Cl)CC[C@H]1NC(=O)OC(C)(C)C ZINC000257260589 570126556 /nfs/dbraw/zinc/12/65/56/570126556.db2.gz LDMVSTLIBHFANZ-LGKPFJOYSA-N 0 3 461.002 4.636 40 0 JJABHN CCOc1ccc(COC)cc1CN1CCC[C@@H](c2cc(N(C)C)nc(-c3cccnc3)n2)C1 ZINC000257331317 570147996 /nfs/dbraw/zinc/14/79/96/570147996.db2.gz XSITVTWFFPYOHL-JOCHJYFZSA-N 0 3 461.610 4.529 40 0 JJABHN CN1CCC(Cc2ccc(F)cc2)(C(=O)N2CCC[C@H](Cc3nccn4cccc34)CC2)CC1 ZINC000257332309 570148283 /nfs/dbraw/zinc/14/82/83/570148283.db2.gz XWRZNCDFSPVDKW-QFIPXVFZSA-N 0 3 462.613 4.599 40 0 JJABHN COc1cccc(-c2cccc(CC3(C(=O)NCCN4CCCC[C@H]4C)CCOCC3)c2)c1 ZINC000257340859 570150642 /nfs/dbraw/zinc/15/06/42/570150642.db2.gz ZHUKJRWXVNLVOG-JOCHJYFZSA-N 0 3 450.623 4.692 40 0 JJABHN Cc1cc(C)c(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCCN(C)C)n2)c(C)c1 ZINC000329009696 570181476 /nfs/dbraw/zinc/18/14/76/570181476.db2.gz LXEQAHRGRPSIRZ-UHFFFAOYSA-N 0 3 459.516 4.528 40 0 JJABHN O=C(c1ccc(CN2CCc3ccccc3C2)cc1)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000408574059 570205350 /nfs/dbraw/zinc/20/53/50/570205350.db2.gz HXUBFZAZLMPRCZ-RMKNXTFCSA-N 0 3 451.614 4.716 40 0 JJABHN CCN1CCC[C@@H]1CN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=O)Nc1ccccc1F ZINC000001371382 194105681 /nfs/dbraw/zinc/10/56/81/194105681.db2.gz XWVHFNDPWFMPFV-HXUWFJFHSA-N 0 3 450.558 4.802 40 0 JJABHN O=C(NC1CCCCC1)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(-c2ccc(-c3ccccc3)cc2)nn1 ZINC000012602700 195047852 /nfs/dbraw/zinc/04/78/52/195047852.db2.gz YENTYZMZYRJAJS-IEUSDUHPSA-N 0 3 469.633 4.771 40 0 biogenic,in-vitro JJABHN CCOc1ccc(NC(=S)N(Cc2cc3ccc(C)cc3[nH]c2=O)C[C@@H]2CCCN2CC)cc1 ZINC000012635500 195067217 /nfs/dbraw/zinc/06/72/17/195067217.db2.gz ZOAHGMPJFSYMJD-QHCPKHFHSA-N 0 3 478.662 4.919 40 0 JJABHN COc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(CNCc4ccccc4)cc23)cc1OC ZINC000057721033 195358386 /nfs/dbraw/zinc/35/83/86/195358386.db2.gz DGDXFGDHJJDTKV-UHFFFAOYSA-N 0 3 466.541 4.688 40 0 JJABHN Cc1ccc([C@H]2C[N@H+](Cc3ccccc3)C[C@@H]2c2cc(=O)[n-]c(NCc3ccccc3F)n2)o1 ZINC000057773529 195359900 /nfs/dbraw/zinc/35/99/00/195359900.db2.gz BSPCRAMYTBFTKM-VXKWHMMOSA-N 0 3 458.537 4.806 40 0 JJABHN Cc1ccc([C@H]2C[N@@H+](Cc3ccccc3)C[C@@H]2c2cc(=O)[n-]c(NCc3ccccc3F)n2)o1 ZINC000057773529 195359903 /nfs/dbraw/zinc/35/99/03/195359903.db2.gz BSPCRAMYTBFTKM-VXKWHMMOSA-N 0 3 458.537 4.806 40 0 JJABHN CC12CC(CC(C)(C)C1)N(C(=O)c1ccccc1NC(=O)CCCN1C(=O)c3ccccc3C1=O)C2 ZINC000000784706 553780731 /nfs/dbraw/zinc/78/07/31/553780731.db2.gz AKVRPVDVKPDMGJ-SLQAJWMNSA-N 0 3 487.600 4.742 40 0 JJABHN CCOc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=S)Nc3cc(C)ccc3C)cc2c1 ZINC000000928165 553865924 /nfs/dbraw/zinc/86/59/24/553865924.db2.gz CCHMEZWWRRPUKZ-UHFFFAOYSA-N 0 3 478.662 4.838 40 0 JJABHN CCOC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccc(C)cc3)[C@H]2C1=O ZINC000008741557 554644037 /nfs/dbraw/zinc/64/40/37/554644037.db2.gz NYMXESZBJXQADW-ZLNRFVROSA-N 0 3 490.581 4.901 40 0 JJABHN CCOc1ccccc1NC(=S)N(Cc1cc2ccc(C)cc2[nH]c1=O)C[C@@H]1CCCN1CC ZINC000008829031 554719513 /nfs/dbraw/zinc/71/95/13/554719513.db2.gz JIGHTSCVIRSNIU-QFIPXVFZSA-N 0 3 478.662 4.919 40 0 JJABHN Cc1cccc(CN2CCC(C(=O)Nc3ccccc3C(=O)NCCc3ccccc3)CC2)c1 ZINC000009063036 554880424 /nfs/dbraw/zinc/88/04/24/554880424.db2.gz JFACJWITAVSSJN-UHFFFAOYSA-N 0 3 455.602 4.818 40 0 JJABHN Cc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)C2CC[NH+](Cc3ccc(F)cc3)CC2)cc1 ZINC000009063616 554881335 /nfs/dbraw/zinc/88/13/35/554881335.db2.gz ONMNDBNRPBWHSN-UHFFFAOYSA-N 0 3 481.593 4.786 40 0 JJABHN CC(=O)c1cccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccc(Br)c4)[C@H]3C2=O)c1 ZINC000009280817 555049507 /nfs/dbraw/zinc/04/95/07/555049507.db2.gz HNZPIYWRPAOGKF-ZLNRFVROSA-N 0 3 491.341 4.703 40 0 JJABHN CCOc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccc(SC)cc3)[C@@H]2C1=O ZINC000009499834 555284501 /nfs/dbraw/zinc/28/45/01/555284501.db2.gz MCDHGROHRRBXPD-VXNXHJTFSA-N 0 3 460.555 4.858 40 0 JJABHN CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCN3CC)C(=O)Nc3ccc(C)cc3)cc2c1 ZINC000013511796 555483536 /nfs/dbraw/zinc/48/35/36/555483536.db2.gz JJLLSTLELWEQNB-HSZRJFAPSA-N 0 3 462.594 4.754 40 0 JJABHN COc1ccc(N2OC3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3[C@@H]2c2ccccc2)cc1 ZINC000013582423 555520194 /nfs/dbraw/zinc/52/01/94/555520194.db2.gz CWWKVNPKUFVXGT-BHIFYINESA-N 0 3 479.330 4.509 40 0 JJABHN COc1cccc([C@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2ccccc2)c1OC ZINC000013750883 555609596 /nfs/dbraw/zinc/60/95/96/555609596.db2.gz IJMYYCGLMIZEQX-OBDYRVMHSA-N 0 3 480.520 4.908 40 0 JJABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(O)c(OCC)c4)[C@H]3C2=O)cc1 ZINC000013759245 555612288 /nfs/dbraw/zinc/61/22/88/555612288.db2.gz FRXKTFLXEFCHHX-ZNZIZOMTSA-N 0 3 488.540 4.631 40 0 JJABHN COc1cc(CNCCSc2nnnn2-c2ccccc2)cc(Cl)c1OCc1ccccc1F ZINC000022107961 555874902 /nfs/dbraw/zinc/87/49/02/555874902.db2.gz ZVMCYQOPLXTZNM-UHFFFAOYSA-N 0 3 499.999 4.924 40 0 JJABHN CCOc1cccc(CNCCSc2nnnn2-c2ccccc2)c1OCc1ccccc1 ZINC000022108135 555874985 /nfs/dbraw/zinc/87/49/85/555874985.db2.gz NVZBSIXBVGZRDT-UHFFFAOYSA-N 0 3 461.591 4.522 40 0 JJABHN COc1cccc([C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2ccccc2)c1 ZINC000018130560 556292217 /nfs/dbraw/zinc/29/22/17/556292217.db2.gz MUXSDIFQXNKICF-FSSWDIPSSA-N 0 3 479.330 4.509 40 0 JJABHN COc1ccc(Br)cc1[C@H]1[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)C2ON1c1ccccc1 ZINC000018130155 556292232 /nfs/dbraw/zinc/29/22/32/556292232.db2.gz ZYUISDLOMKBHPH-VABKMULXSA-N 0 3 493.357 4.817 40 0 JJABHN Cc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4Br)C(=O)C3ON2c2ccccc2)cc1 ZINC000018169372 556297726 /nfs/dbraw/zinc/29/77/26/556297726.db2.gz SLSDYWCIKPKNLR-FKBYEOEOSA-N 0 3 463.331 4.809 40 0 JJABHN CCOc1ccc([C@@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)N(C)C)cc1 ZINC000028296063 556330254 /nfs/dbraw/zinc/33/02/54/556330254.db2.gz PITGJBGALGQCMP-HXUWFJFHSA-N 0 3 458.356 4.536 40 0 JJABHN COc1ccc(NC(=O)CC2C(=O)N(CCc3c[nH]c4ccccc34)c3nc4ccccc4n32)cc1 ZINC000019819404 556388126 /nfs/dbraw/zinc/38/81/26/556388126.db2.gz JYVPOPLDWZBRHY-VWLOTQADSA-N 0 3 479.540 4.685 40 0 JJABHN CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccccc1OC ZINC000008582661 562939795 /nfs/dbraw/zinc/93/97/95/562939795.db2.gz ZMHVUYNUULKBQA-JOCHJYFZSA-N 0 3 462.594 4.672 40 0 JJABHN CCN1CCC[C@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccccc1OC ZINC000008686559 562952800 /nfs/dbraw/zinc/95/28/00/562952800.db2.gz IOVUNJOJGOCLHF-NRFANRHFSA-N 0 3 464.635 4.528 40 0 JJABHN CCOC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccccc3C)[C@@H](c3ccccc3)[C@H]2C1=O ZINC000090443189 569720800 /nfs/dbraw/zinc/72/08/00/569720800.db2.gz QKGHOTIOQYKHCM-VJBWXMMDSA-N 0 3 490.581 4.901 40 0 JJABHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@H](c4ccccc4)[C@@H]3C2=O)cc1 ZINC000096178813 569737013 /nfs/dbraw/zinc/73/70/13/569737013.db2.gz XCAQZBSZLIKKDG-ZRBLBEILSA-N 0 3 476.916 4.568 40 0 JJABHN COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)C3ON2c2ccc(OC)cc2)cc1 ZINC000100887878 569774253 /nfs/dbraw/zinc/77/42/53/569774253.db2.gz WBODFGCOJUDTNL-HJOGWXRNSA-N 0 3 478.932 4.717 40 0 JJABHN COc1cccc([C@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2ccccc2)c1 ZINC000101029621 569780031 /nfs/dbraw/zinc/78/00/31/569780031.db2.gz MUXSDIFQXNKICF-FKBYEOEOSA-N 0 3 479.330 4.509 40 0 JJABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cc(OC)ccc4OC)[C@@H]3C2=O)cc1 ZINC000101063787 569780934 /nfs/dbraw/zinc/78/09/34/569780934.db2.gz JSTRPIUJDBQWBQ-NXCFDTQHSA-N 0 3 488.540 4.544 40 0 JJABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccc(OC)c4)[C@H]3C2=O)cc1 ZINC000101089921 569782123 /nfs/dbraw/zinc/78/21/23/569782123.db2.gz FTVXESHJNBLTRS-SDHSZQHLSA-N 0 3 458.514 4.535 40 0 JJABHN CCOc1cc([C@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4C)C([O-])=C3ON2c2ccccc2)ccc1O ZINC000101142626 569784434 /nfs/dbraw/zinc/78/44/34/569784434.db2.gz CLFLKKAXZPKSEK-HJOGWXRNSA-N 0 3 478.932 4.804 40 0 JJABHN CCOc1cc([C@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)C3ON2c2ccccc2)ccc1O ZINC000101142626 569784435 /nfs/dbraw/zinc/78/44/35/569784435.db2.gz CLFLKKAXZPKSEK-HJOGWXRNSA-N 0 3 478.932 4.804 40 0 JJABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(OC(F)(F)F)cc4)[C@H]3C2=O)cc1 ZINC000101202017 569786967 /nfs/dbraw/zinc/78/69/67/569786967.db2.gz BGTOLEVKKWBDTR-FSSWDIPSSA-N 0 3 468.431 4.945 40 0 JJABHN Cc1ccccc1C[NH+]1CCC(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)CC1 ZINC000039750482 569811395 /nfs/dbraw/zinc/81/13/95/569811395.db2.gz UDPVATJGKAWWJT-UHFFFAOYSA-N 0 3 481.593 4.786 40 0 JJABHN Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccc(F)cc4)cc3)CC2)cc1 ZINC000039763448 569811797 /nfs/dbraw/zinc/81/17/97/569811797.db2.gz NQOVTENOIRYRIE-UHFFFAOYSA-N 0 3 481.593 4.786 40 0 JJABHN Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4Br)C(=O)C3ON2c2ccccc2)cc1 ZINC000102663052 569815257 /nfs/dbraw/zinc/81/52/57/569815257.db2.gz SLSDYWCIKPKNLR-BHIFYINESA-N 0 3 463.331 4.809 40 0 JJABHN COc1cccc([C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)C3ON2c2ccccc2)c1OC ZINC000102722248 569817355 /nfs/dbraw/zinc/81/73/55/569817355.db2.gz FQBIEQVUWIYORW-AOHZBQACSA-N 0 3 478.932 4.717 40 0 JJABHN COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2ccccc2C)cc1 ZINC000138668389 569866162 /nfs/dbraw/zinc/86/61/62/569866162.db2.gz KXBLFULCECQWAW-RJGXRXQPSA-N 0 3 493.357 4.817 40 0 JJABHN O=C(NC[C@H]1COc2ccccc2O1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 ZINC000225272578 569987314 /nfs/dbraw/zinc/98/73/14/569987314.db2.gz ZKFAOYMQHMBXPS-SANMLTNESA-N 0 3 456.586 4.711 40 0 JJABHN Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccncc1 ZINC000225681490 570014343 /nfs/dbraw/zinc/01/43/43/570014343.db2.gz BDGLMLLLFAWKMO-UIOOFZCWSA-N 0 3 482.613 4.577 40 0 JJABHN Cc1ccc([C@@H]2C[N@H+](Cc3ccccc3)C[C@@H]2c2cc(=O)[n-]c(NCCc3ccncc3)n2)o1 ZINC000230286834 570046488 /nfs/dbraw/zinc/04/64/88/570046488.db2.gz HTMLXKKCONTASJ-XZOQPEGZSA-N 0 3 455.562 4.516 40 0 JJABHN Cc1ccc([C@@H]2C[N@@H+](Cc3ccccc3)C[C@@H]2c2cc(=O)[n-]c(NCCc3ccncc3)n2)o1 ZINC000230286834 570046491 /nfs/dbraw/zinc/04/64/91/570046491.db2.gz HTMLXKKCONTASJ-XZOQPEGZSA-N 0 3 455.562 4.516 40 0 JJABHN Cc1ccc(CN2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCN(C)CC3)C2)s1 ZINC000257205862 570109531 /nfs/dbraw/zinc/10/95/31/570109531.db2.gz BAWPMTPKVAVLDP-SANMLTNESA-N 0 3 490.113 4.844 40 0 JJABHN O=C(c1ccccc1CN1CCCC1)N1CCC2(C[C@@H](Oc3ccc(Cl)cc3)CO2)CC1 ZINC000257241201 570120463 /nfs/dbraw/zinc/12/04/63/570120463.db2.gz HXBYFWGTNPNJCU-HSZRJFAPSA-N 0 3 454.998 4.779 40 0 JJABHN O=C(c1ccccc1CN1CCCC1)N1CCC2(C[C@H](Oc3ccc(Cl)cc3)CO2)CC1 ZINC000257241202 570120487 /nfs/dbraw/zinc/12/04/87/570120487.db2.gz HXBYFWGTNPNJCU-QHCPKHFHSA-N 0 3 454.998 4.779 40 0 JJABHN CCc1nccn1-c1cccc([C@H]2CCCN2C(=O)c2ccc(OCCN3CCCCC3)cc2)n1 ZINC000257247218 570122381 /nfs/dbraw/zinc/12/23/81/570122381.db2.gz IYAGCWNFTAUYGG-RUZDIDTESA-N 0 3 473.621 4.672 40 0 JJABHN COc1ccccc1-c1cccc(CN2CCC[C@@](C)(c3nc(C)cc(C(=O)N(C)C)n3)C2)c1 ZINC000257252656 570123962 /nfs/dbraw/zinc/12/39/62/570123962.db2.gz JVPLCSRONNFQOK-MUUNZHRXSA-N 0 3 458.606 4.716 40 0 JJABHN C[N@@H+]1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)c1cc(=O)[n-]c(-c2ccccc2)n1 ZINC000257257360 570125441 /nfs/dbraw/zinc/12/54/41/570125441.db2.gz KPFLZCGZKIAGPA-YPJMQKPISA-N 0 3 468.601 4.548 40 0 JJABHN C[N@H+]1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)c1cc(=O)[n-]c(-c2ccccc2)n1 ZINC000257257360 570125442 /nfs/dbraw/zinc/12/54/42/570125442.db2.gz KPFLZCGZKIAGPA-YPJMQKPISA-N 0 3 468.601 4.548 40 0 JJABHN CC(=O)N[C@H]1CC2(CCN(Cc3cc(C(C)(C)C)ccc3OCc3ccccc3)CC2)OC[C@]1(C)O ZINC000257263899 570127620 /nfs/dbraw/zinc/12/76/20/570127620.db2.gz LRXUEKVUSNFFNI-YTMVLYRLSA-N 0 3 494.676 4.574 40 0 JJABHN COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCCN3CCCC[C@@H]3C)CCOCC2)cc1 ZINC000257266886 570128497 /nfs/dbraw/zinc/12/84/97/570128497.db2.gz MEZQTWRCJDMGBP-NRFANRHFSA-N 0 3 468.613 4.831 40 0 JJABHN COc1cccc(Oc2nccnc2C2CCN(C(=O)c3ccccc3CN3CCCC3)CC2)c1 ZINC000257273091 570130633 /nfs/dbraw/zinc/13/06/33/570130633.db2.gz NFFKTWHQZZMGJI-UHFFFAOYSA-N 0 3 472.589 4.893 40 0 JJABHN CN1C(=O)C2(C[C@H]1Cc1ccc(F)cc1)CCN(Cc1cccc(OCc3ccccn3)c1)CC2 ZINC000257285355 570134200 /nfs/dbraw/zinc/13/42/00/570134200.db2.gz PGRYBZFOOOKUEB-AREMUKBSSA-N 0 3 473.592 4.855 40 0 JJABHN CN(C)CCOc1cccc2c1OC(C)(C)[C@H]1C[C@H]3CN(C(=O)OC(C)(C)C)CC[C@@H]3O[C@H]21 ZINC000257290960 570135880 /nfs/dbraw/zinc/13/58/80/570135880.db2.gz QFARIBZKBHYJNZ-WCCBULMPSA-N 0 3 460.615 4.501 40 0 JJABHN Cc1ccsc1CN1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCOCC2)C1 ZINC000257297029 570137641 /nfs/dbraw/zinc/13/76/41/570137641.db2.gz RFLLZUOJTKZOKA-VWLOTQADSA-N 0 3 477.070 4.928 40 0 JJABHN COc1ccc(-c2nccc([C@H]3CCCN3C(=O)C3(Cc4ccccc4)CCN(C)CC3)n2)cc1 ZINC000257299950 570138326 /nfs/dbraw/zinc/13/83/26/570138326.db2.gz RSHOHYAUOWDNSM-AREMUKBSSA-N 0 3 470.617 4.770 40 0 JJABHN COC1(COc2cccc(Cl)c2)CCN(Cc2ccc(OCCCN3CCCC3=O)cc2)CC1 ZINC000257324708 570145792 /nfs/dbraw/zinc/14/57/92/570145792.db2.gz WPUAIRFARBZKNJ-UHFFFAOYSA-N 0 3 487.040 4.791 40 0 JJABHN COC1(COc2cccc(Cl)c2)CCN(Cc2ccc(OCc3nccn3C)cc2)CC1 ZINC000257331873 570148159 /nfs/dbraw/zinc/14/81/59/570148159.db2.gz XUQBRQAQERZWRD-UHFFFAOYSA-N 0 3 455.986 4.713 40 0 JJABHN CN1CCC(Cc2ccc(F)cc2)(C(=O)N2CCC[C@@H](Cc3nccn4cccc34)CC2)CC1 ZINC000257332308 570148226 /nfs/dbraw/zinc/14/82/26/570148226.db2.gz XWRZNCDFSPVDKW-JOCHJYFZSA-N 0 3 462.613 4.599 40 0 JJABHN CC(C)[C@@H]1C[C@@]2(CCCN2Cc2ccc3c(c2)n(C)c(=O)n3C)CO[C@H]1c1ccc(F)cc1 ZINC000257332346 570148342 /nfs/dbraw/zinc/14/83/42/570148342.db2.gz XWXKCUMKGSHJLQ-LNBJVWSJSA-N 0 3 451.586 4.785 40 0 JJABHN O=C1CCCC[C@]2(CN(Cc3ccccc3OCc3ccccn3)C[C@H]2c2ccc(F)cc2)N1 ZINC000257333065 570148392 /nfs/dbraw/zinc/14/83/92/570148392.db2.gz XZZIBCFMPSXNEN-LBNVMWSVSA-N 0 3 459.565 4.828 40 0 JJABHN Cc1ccc(Cl)cc1Nc1cc(-c2cccc(OC(F)(F)F)c2)nc(NCCN(C)C)n1 ZINC000328966985 570179858 /nfs/dbraw/zinc/17/98/58/570179858.db2.gz CQCUYIBZYZATIU-UHFFFAOYSA-N 0 3 465.907 4.565 40 0 JJABHN COc1ccc2[nH]cc(CCN3C(=O)C(CC(=O)Nc4ccccc4)n4c5ccccc5nc43)c2c1 ZINC000021005888 195266210 /nfs/dbraw/zinc/26/62/10/195266210.db2.gz TXYDDKQPHULTQJ-RUZDIDTESA-N 0 3 479.540 4.685 40 0 JJABHN COC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000005082414 523894776 /nfs/dbraw/zinc/89/47/76/523894776.db2.gz MUCMEXXRUYKPLT-FTJBHMTQSA-N 0 3 490.669 4.743 40 0 JJABHN COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C[N@@H+]4CCC[C@@H](C)C4)cc3)cc2)cc1 ZINC000020458498 524693390 /nfs/dbraw/zinc/69/33/90/524693390.db2.gz FGTVLQSCPMEOAN-HXUWFJFHSA-N 0 3 493.629 4.980 40 0 JJABHN COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C[N@H+]4CCC[C@@H](C)C4)cc3)cc2)cc1 ZINC000020458498 524693396 /nfs/dbraw/zinc/69/33/96/524693396.db2.gz FGTVLQSCPMEOAN-HXUWFJFHSA-N 0 3 493.629 4.980 40 0 JJABHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Br)cc4)[C@@H]3C2=O)cc1 ZINC000002199247 554090463 /nfs/dbraw/zinc/09/04/63/554090463.db2.gz KVVBYYXTADNERO-BDTNDASRSA-N 0 3 479.330 4.509 40 0 JJABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Br)cc4)[C@@H]3C2=O)cc1 ZINC000008915882 554809971 /nfs/dbraw/zinc/80/99/71/554809971.db2.gz DZYCNEOIDRKCLN-BDTNDASRSA-N 0 3 463.331 4.809 40 0 JJABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccc(OC)c4)[C@@H]3C2=O)cc1 ZINC000009191501 554963664 /nfs/dbraw/zinc/96/36/64/554963664.db2.gz FTVXESHJNBLTRS-GVAUOCQISA-N 0 3 458.514 4.535 40 0 JJABHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Br)cc4)[C@H]3C2=O)cc1 ZINC000009290703 555065167 /nfs/dbraw/zinc/06/51/67/555065167.db2.gz OXTBQFFIMWQXLJ-ZLNRFVROSA-N 0 3 493.357 4.899 40 0 JJABHN COc1cccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4c(F)cccc4Cl)[C@H]3C2=O)c1 ZINC000009345835 555112193 /nfs/dbraw/zinc/11/21/93/555112193.db2.gz GTHLNEAZSXTCLN-VSKRKVRLSA-N 0 3 452.869 4.539 40 0 JJABHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(Br)cc4)[C@H]3C2=O)cc1 ZINC000013582843 555520395 /nfs/dbraw/zinc/52/03/95/555520395.db2.gz KVVBYYXTADNERO-FSSWDIPSSA-N 0 3 479.330 4.509 40 0 JJABHN O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1)c1ccc(C[NH+]2CCCCC2)cc1 ZINC000010358687 555696220 /nfs/dbraw/zinc/69/62/20/555696220.db2.gz LWGMZVDRKHXRKV-UHFFFAOYSA-N 0 3 467.566 4.865 40 0 JJABHN CCOc1cc(CNCCCN2CCOCC2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000022074060 555870656 /nfs/dbraw/zinc/87/06/56/555870656.db2.gz SASKBIODMVQGFH-UHFFFAOYSA-N 0 3 497.861 4.892 40 0 JJABHN Clc1ccc(COc2ccc(CNCCSc3nnnn3-c3ccccc3)cc2)cc1 ZINC000022107748 555874362 /nfs/dbraw/zinc/87/43/62/555874362.db2.gz BHUFPSUTYZCXMZ-UHFFFAOYSA-N 0 3 451.983 4.777 40 0 JJABHN COc1cc(CN[C@@H](C)[C@@H](O)c2ccccc2)cc(Br)c1OCc1cccnc1 ZINC000022107355 555874389 /nfs/dbraw/zinc/87/43/89/555874389.db2.gz RUHSCLXWFNNDHU-KSFYIVLOSA-N 0 3 457.368 4.643 40 0 JJABHN CCOc1cc(CNCCCSc2nnnn2C)cc(Cl)c1OCc1ccccc1Cl ZINC000022109291 555876203 /nfs/dbraw/zinc/87/62/03/555876203.db2.gz UCNSJZJXAHJQDS-UHFFFAOYSA-N 0 3 482.437 4.767 40 0 JJABHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@@H](c4cccs4)[C@@H]3C2=O)cc1 ZINC000012017521 555885277 /nfs/dbraw/zinc/88/52/77/555885277.db2.gz PKKVEPJHYSGKOU-ACRUOGEOSA-N 0 3 482.945 4.629 40 0 JJABHN CCN1CCN(c2ccc(NC(=O)c3cc(Br)cc(Br)c3OC)cc2)CC1 ZINC000032125286 556429306 /nfs/dbraw/zinc/42/93/06/556429306.db2.gz STSTXWTVKOXQRL-UHFFFAOYSA-N 0 3 497.231 4.614 40 0 JJABHN CCN1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccccc1OC ZINC000008586260 562940902 /nfs/dbraw/zinc/94/09/02/562940902.db2.gz ZMHVUYNUULKBQA-QFIPXVFZSA-N 0 3 462.594 4.672 40 0 JJABHN CCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c1 ZINC000059559133 569606797 /nfs/dbraw/zinc/60/67/97/569606797.db2.gz HHJLQNOHXCFCOZ-UHFFFAOYSA-N 0 3 488.657 4.924 40 0 JJABHN COc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(CNCc4ccc(C)cc4)cc23)cc1OC ZINC000072336314 569703401 /nfs/dbraw/zinc/70/34/01/569703401.db2.gz ORICDXNYULBXEU-UHFFFAOYSA-N 0 3 480.568 4.996 40 0 JJABHN COc1cccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccc(Br)c4)[C@@H]3C2=O)c1 ZINC000095481299 569724726 /nfs/dbraw/zinc/72/47/26/569724726.db2.gz QKZMJQOZAPPNGO-FKBYEOEOSA-N 0 3 479.330 4.509 40 0 JJABHN COc1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@@H](c4ccc(F)cc4)[C@H]3C2=O)cc1 ZINC000100577954 569765204 /nfs/dbraw/zinc/76/52/04/569765204.db2.gz FRWUBWTWOBDLHQ-FSSWDIPSSA-N 0 3 452.869 4.539 40 0 JJABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(Br)cc4)[C@H]3C2=O)cc1 ZINC000100888501 569774442 /nfs/dbraw/zinc/77/44/42/569774442.db2.gz DZYCNEOIDRKCLN-FSSWDIPSSA-N 0 3 463.331 4.809 40 0 JJABHN COc1cccc([C@H]2[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C([O-])=C3ON2c2ccccc2)c1 ZINC000100936915 569776700 /nfs/dbraw/zinc/77/67/00/569776700.db2.gz BLTQNZDLBFLECQ-FKBYEOEOSA-N 0 3 468.431 4.765 40 0 JJABHN COc1cccc([C@H]2[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C3ON2c2ccccc2)c1 ZINC000100936915 569776701 /nfs/dbraw/zinc/77/67/01/569776701.db2.gz BLTQNZDLBFLECQ-FKBYEOEOSA-N 0 3 468.431 4.765 40 0 JJABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(O)c(OCC)c4)[C@@H]3C2=O)cc1 ZINC000101101248 569782858 /nfs/dbraw/zinc/78/28/58/569782858.db2.gz FRXKTFLXEFCHHX-GSDHBNRESA-N 0 3 488.540 4.631 40 0 JJABHN COc1ccc(Br)cc1[C@H]1[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)C2ON1c1ccccc1 ZINC000101207368 569787018 /nfs/dbraw/zinc/78/70/18/569787018.db2.gz ZYUISDLOMKBHPH-VJBWXMMDSA-N 0 3 493.357 4.817 40 0 JJABHN COc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)C3ON2c2ccccc2)cc1Br ZINC000101224891 569787531 /nfs/dbraw/zinc/78/75/31/569787531.db2.gz BVVWUAPNOGNLQI-VABKMULXSA-N 0 3 493.357 4.817 40 0 JJABHN CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)c(Cl)c1 ZINC000038753871 569806701 /nfs/dbraw/zinc/80/67/01/569806701.db2.gz FOSORTMWKCWIHT-LJQANCHMSA-N 0 3 464.031 4.525 40 0 JJABHN CC[C@@H]1CCCC[N@H+]1CCCNC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)c(Cl)c1 ZINC000038753871 569806703 /nfs/dbraw/zinc/80/67/03/569806703.db2.gz FOSORTMWKCWIHT-LJQANCHMSA-N 0 3 464.031 4.525 40 0 JJABHN Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccccc4)CC3)cc2)cc1 ZINC000039767339 569811794 /nfs/dbraw/zinc/81/17/94/569811794.db2.gz BSXKCBQLQHQUNF-UHFFFAOYSA-N 0 3 463.603 4.647 40 0 JJABHN Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000102705436 569816354 /nfs/dbraw/zinc/81/63/54/569816354.db2.gz FPNWRGDFUMDEGI-BHIFYINESA-N 0 3 463.331 4.809 40 0 JJABHN COc1cccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(F)c4)C(=O)C3ON2c2ccccc2)c1 ZINC000102707643 569816888 /nfs/dbraw/zinc/81/68/88/569816888.db2.gz PCGMEDOSPGFPJK-FDFHNCONSA-N 0 3 452.869 4.539 40 0 JJABHN COc1ccc(OC)c([C@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2ccccc2)c1 ZINC000102728019 569817978 /nfs/dbraw/zinc/81/79/78/569817978.db2.gz PIXHGMNZUYLXTO-KWXIBIRDSA-N 0 3 480.520 4.908 40 0 JJABHN COc1ccc(OC)c([C@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2ccccc2)c1 ZINC000102728026 569817986 /nfs/dbraw/zinc/81/79/86/569817986.db2.gz PIXHGMNZUYLXTO-GMQQYTKMSA-N 0 3 480.520 4.908 40 0 JJABHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(OC(F)(F)F)cc3)[C@@H]2C(=O)N1c1ccccc1F ZINC000102759772 569821865 /nfs/dbraw/zinc/82/18/65/569821865.db2.gz GKUKRAQJHRKUNW-HBMCJLEFSA-N 0 3 472.394 4.775 40 0 JJABHN COc1ccc(Br)cc1[C@H]1[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)C2ON1c1ccccc1 ZINC000102761197 569822113 /nfs/dbraw/zinc/82/21/13/569822113.db2.gz VNERRIBWWMXGQO-BHIFYINESA-N 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Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)NCc3ccccc3CN3CCCCC3)c2)cc1 ZINC000224848692 569960287 /nfs/dbraw/zinc/96/02/87/569960287.db2.gz ZLVGBCOICYJBMH-UHFFFAOYSA-N 0 3 491.657 4.736 40 0 JJABHN CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)cc1OC ZINC000225179750 569980574 /nfs/dbraw/zinc/98/05/74/569980574.db2.gz KERHBMQXHLNYHE-IZZNHLLZSA-N 0 3 498.612 4.802 40 0 JJABHN Cc1cc(Nc2ccc(F)cc2)nc(NC(=S)NCCNc2cc(C)nc3ccccc32)n1 ZINC000225228406 569984167 /nfs/dbraw/zinc/98/41/67/569984167.db2.gz BUFMNUJPDVUYDH-UHFFFAOYSA-N 0 3 461.570 4.923 40 0 JJABHN Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)c1 ZINC000225642973 570011755 /nfs/dbraw/zinc/01/17/55/570011755.db2.gz HLWSKZHGWYOUHW-FTJBHMTQSA-N 0 3 482.613 4.577 40 0 JJABHN CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(C)c(Cl)c2)=N[C@@H]1c1ccccc1 ZINC000408992670 570094598 /nfs/dbraw/zinc/09/45/98/570094598.db2.gz UPAMHMJKAGUFGR-OAQYLSRUSA-N 0 3 457.983 4.858 40 0 JJABHN COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCCN3CCCC[C@H]3C)CCOCC2)c1 ZINC000257217785 570113447 /nfs/dbraw/zinc/11/34/47/570113447.db2.gz DAPBQWOUNUPFDN-OAQYLSRUSA-N 0 3 468.613 4.831 40 0 JJABHN CC1(C(=O)N2CCOC[C@H](Cc3ccc4ccncc4c3)C2)CCN(Cc2ccccc2)CC1 ZINC000257220023 570114160 /nfs/dbraw/zinc/11/41/60/570114160.db2.gz DJFGKVXRKCRICQ-RUZDIDTESA-N 0 3 457.618 4.555 40 0 JJABHN NC(=O)c1cccc(-c2cnc(N)nc2[C@H]2CCCN2Cc2ccccc2-c2ccccc2F)c1 ZINC000257231277 570117411 /nfs/dbraw/zinc/11/74/11/570117411.db2.gz GGABEGNDINPIFO-RUZDIDTESA-N 0 3 467.548 4.968 40 0 JJABHN CCc1nccn1-c1cccc([C@@H]2CCCN2C(=O)c2ccc(OCCN3CCCCC3)cc2)n1 ZINC000257247219 570122280 /nfs/dbraw/zinc/12/22/80/570122280.db2.gz IYAGCWNFTAUYGG-VWLOTQADSA-N 0 3 473.621 4.672 40 0 JJABHN Cc1ccc(=O)n(CCCOc2ccc(CN3CCC(O)(COc4cccc(Cl)c4)CC3)cc2)c1 ZINC000257264026 570127679 /nfs/dbraw/zinc/12/76/79/570127679.db2.gz LSOGPHPCQYGNNJ-UHFFFAOYSA-N 0 3 497.035 4.685 40 0 JJABHN COc1ccc(Oc2nccnc2[C@@H]2CCCN(C(=O)c3ccccc3CN3CCCC3)C2)cc1 ZINC000257266512 570128399 /nfs/dbraw/zinc/12/83/99/570128399.db2.gz MDIGWZCKKWFUPH-JOCHJYFZSA-N 0 3 472.589 4.893 40 0 JJABHN CN(Cc1ccc(OCc2ccccn2)cc1)C[C@H](O)Cn1c2ccccc2nc1C(F)(F)F ZINC000257300585 570138617 /nfs/dbraw/zinc/13/86/17/570138617.db2.gz RUXCCWMOTLKIDE-FQEVSTJZSA-N 0 3 470.495 4.522 40 0 JJABHN CCN1CCN(CCC(=O)NCC2(c3ccc(-c4ccccc4OC)cc3)CCCCC2)CC1 ZINC000257305090 570139889 /nfs/dbraw/zinc/13/98/89/570139889.db2.gz SOKBTZPHLFJROR-UHFFFAOYSA-N 0 3 463.666 4.708 40 0 JJABHN COc1cc(CN2CCC(COc3ccc(C)cc3C)(OC)CC2)ccc1OCCn1cccn1 ZINC000257305933 570140171 /nfs/dbraw/zinc/14/01/71/570140171.db2.gz SSDSFYTTWCPGTB-UHFFFAOYSA-N 0 3 479.621 4.648 40 0 JJABHN CCN(C(=O)c1cccc(Cn2ccnc2)c1)[C@@H]1CCOC2(CCN(Cc3ccccc3)CC2)C1 ZINC000257318277 570143954 /nfs/dbraw/zinc/14/39/54/570143954.db2.gz VNFIQBWCWFPVLP-HHHXNRCGSA-N 0 3 472.633 4.607 40 0 JJABHN Cc1ccsc1CN1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCN(C)CC2)C1 ZINC000257323006 570145330 /nfs/dbraw/zinc/14/53/30/570145330.db2.gz WIJRFPTUYIFTKR-AREMUKBSSA-N 0 3 490.113 4.844 40 0 JJABHN COc1ccc(CN2CCC(COc3cccc(Cl)c3)(OC)CC2)cc1OCCn1ccnc1 ZINC000257328174 570146879 /nfs/dbraw/zinc/14/68/79/570146879.db2.gz XEMCURBJMQGNJS-UHFFFAOYSA-N 0 3 486.012 4.684 40 0 JJABHN CN(C)CCOc1cccc(C(=O)N2CCC[C@H]2c2ccnc(-c3cccc(Cl)c3)n2)c1 ZINC000257328964 570147265 /nfs/dbraw/zinc/14/72/65/570147265.db2.gz XHUUJOCVVHALHU-QHCPKHFHSA-N 0 3 450.970 4.715 40 0 JJABHN CCOc1ccc(COC)cc1CN1CCC[C@H](c2cc(N(C)C)nc(-c3cccnc3)n2)C1 ZINC000257331318 570147936 /nfs/dbraw/zinc/14/79/36/570147936.db2.gz XSITVTWFFPYOHL-QFIPXVFZSA-N 0 3 461.610 4.529 40 0 JJABHN COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCN(Cc4ccccc4OCc4cccnc4)C[C@@H]32)cc1 ZINC000257335749 570149222 /nfs/dbraw/zinc/14/92/22/570149222.db2.gz YLQYWGOYRWIRPX-JCYYIGJDSA-N 0 3 471.601 4.506 40 0 JJABHN Cc1ccc(C(F)(F)F)cc1Nc1cc(-c2cccc(OC(F)(F)F)c2)nc(NCCN(C)C)n1 ZINC000328992568 570180832 /nfs/dbraw/zinc/18/08/32/570180832.db2.gz IWYDFSVIUFFUNC-UHFFFAOYSA-N 0 3 499.459 4.930 40 0 JJABHN Cc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCCN(C)C)n2)cc1Cl ZINC000328999272 570181042 /nfs/dbraw/zinc/18/10/42/570181042.db2.gz JVMGVALQVAJCGG-UHFFFAOYSA-N 0 3 465.907 4.565 40 0 JJABHN CCN1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1ccc(F)cc1 ZINC000001332278 194090943 /nfs/dbraw/zinc/09/09/43/194090943.db2.gz OQAJZCNVDQLELJ-QHCPKHFHSA-N 0 3 466.626 4.967 40 0 JJABHN CCN1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1ccccc1OC ZINC000012635637 195067414 /nfs/dbraw/zinc/06/74/14/195067414.db2.gz GQKWIPHGSAWHFL-QFIPXVFZSA-N 0 3 478.662 4.837 40 0 JJABHN CCN1CCC[C@@H]1CN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000012709783 195094548 /nfs/dbraw/zinc/09/45/48/195094548.db2.gz PJKDGYJWMYTJQD-OAQYLSRUSA-N 0 3 499.011 4.717 40 0 JJABHN CCN1CCC[C@H]1CN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=O)Nc1ccc(OC)cc1 ZINC000012706565 195092962 /nfs/dbraw/zinc/09/29/62/195092962.db2.gz HUDOGQYSCHDRKM-QFIPXVFZSA-N 0 3 462.594 4.672 40 0 JJABHN CCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)CC1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000020798625 195226471 /nfs/dbraw/zinc/22/64/71/195226471.db2.gz JHKQPGNKSPLIQG-IBGZPJMESA-N 0 3 460.452 4.843 40 0 JJABHN O=C(CC1C(=O)N(CCc2c[nH]c3ccccc23)c2nc3ccccc3n21)Nc1ccc(F)c(F)c1 ZINC000021005868 195266282 /nfs/dbraw/zinc/26/62/82/195266282.db2.gz JCGYUZMRZIFVCH-XMMPIXPASA-N 0 3 485.494 4.955 40 0 JJABHN COc1ccc(N2OC3C(=O)N(c4ccc(Cl)c(F)c4)C(=O)[C@@H]3[C@H]2c2ccccc2)cc1 ZINC000009019112 554866796 /nfs/dbraw/zinc/86/67/96/554866796.db2.gz ASXVFWBECPQAOH-YPAWHYETSA-N 0 3 452.869 4.539 40 0 JJABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(OC)c(OC)c4)[C@H]3C2=O)cc1 ZINC000009461496 555229259 /nfs/dbraw/zinc/22/92/59/555229259.db2.gz UCAUEEWOGIPRCQ-CYXNTTPDSA-N 0 3 488.540 4.544 40 0 JJABHN CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCN3CC)C(=O)Nc3ccc(C)cc3)cc2c1 ZINC000013511792 555483488 /nfs/dbraw/zinc/48/34/88/555483488.db2.gz JJLLSTLELWEQNB-QHCPKHFHSA-N 0 3 462.594 4.754 40 0 JJABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cc(OC)ccc4OC)[C@@H]3C2=O)cc1 ZINC000013748418 555607808 /nfs/dbraw/zinc/60/78/08/555607808.db2.gz JSTRPIUJDBQWBQ-GSDHBNRESA-N 0 3 488.540 4.544 40 0 JJABHN CC(=O)c1cccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccc(Br)c4)[C@H]3C2=O)c1 ZINC000013759672 555612536 /nfs/dbraw/zinc/61/25/36/555612536.db2.gz HNZPIYWRPAOGKF-VJBWXMMDSA-N 0 3 491.341 4.703 40 0 JJABHN COc1ccc(OC)c([C@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)C3ON2c2ccccc2)c1 ZINC000013786444 555619173 /nfs/dbraw/zinc/61/91/73/555619173.db2.gz GAZHQWQMDQVGHO-HJOGWXRNSA-N 0 3 478.932 4.717 40 0 JJABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(OCC)cc4)[C@H]3C2=O)cc1 ZINC000013804045 555622668 /nfs/dbraw/zinc/62/26/68/555622668.db2.gz RSUPTSRMDPGAAO-ZNZIZOMTSA-N 0 3 472.541 4.925 40 0 JJABHN CCOc1cc(CNCCCN2CCOCC2)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000022074094 555870993 /nfs/dbraw/zinc/87/09/93/555870993.db2.gz FHGUGPONSOJXAB-UHFFFAOYSA-N 0 3 453.410 4.783 40 0 JJABHN COc1cccc(CNCCCSc2nnnn2-c2ccccc2)c1OCc1ccccc1 ZINC000022108804 555875548 /nfs/dbraw/zinc/87/55/48/555875548.db2.gz MWWHJOOWZDDQKZ-UHFFFAOYSA-N 0 3 461.591 4.522 40 0 JJABHN COc1cccc(CNCCCSc2nnnn2-c2ccccc2)c1OCc1ccc(F)cc1 ZINC000022108864 555875652 /nfs/dbraw/zinc/87/56/52/555875652.db2.gz MGUAFEFONWTCMF-UHFFFAOYSA-N 0 3 479.581 4.661 40 0 JJABHN CCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)C3ON2c2ccccc2)cc1OC ZINC000017781521 556266577 /nfs/dbraw/zinc/26/65/77/556266577.db2.gz PRCFAYVJKTVJGO-SDHOMARFSA-N 0 3 476.504 4.674 40 0 JJABHN CCN(CC)[C@H](CNC(=O)c1cc(-c2ccc(Br)cc2)on1)c1ccc(OC)cc1 ZINC000028296104 556330579 /nfs/dbraw/zinc/33/05/79/556330579.db2.gz MMXFSSXABAUNIK-OAQYLSRUSA-N 0 3 472.383 4.926 40 0 JJABHN CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1CC1=NCCc2cc(O)c(OC)cc21 ZINC000252257169 560040743 /nfs/dbraw/zinc/04/07/43/560040743.db2.gz NCALAYAMQHIWMN-VWQFJMCTSA-N 0 3 464.606 4.799 40 0 biogenic,in-vitro JJABHN CCOc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3cccc(Br)c3)[C@H]2C1=O ZINC000035843147 569714160 /nfs/dbraw/zinc/71/41/60/569714160.db2.gz ILRRTUNBFQAYMI-ZLNRFVROSA-N 0 3 493.357 4.899 40 0 JJABHN COc1cccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(F)c4)C(=O)C3ON2c2ccccc2)c1 ZINC000100948535 569777630 /nfs/dbraw/zinc/77/76/30/569777630.db2.gz PCGMEDOSPGFPJK-FSSWDIPSSA-N 0 3 452.869 4.539 40 0 JJABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(O)c(OCC)c4)[C@@H]3C2=O)cc1 ZINC000101101252 569782829 /nfs/dbraw/zinc/78/28/29/569782829.db2.gz FRXKTFLXEFCHHX-NXCFDTQHSA-N 0 3 488.540 4.631 40 0 JJABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)C3ON2c2ccccc2)cc1Br ZINC000101186356 569786461 /nfs/dbraw/zinc/78/64/61/569786461.db2.gz WUMVUHCFLQCRAE-FSSWDIPSSA-N 0 3 497.320 4.648 40 0 JJABHN O=C1C2ON(c3ccccc3)[C@@H](c3cccc(Br)c3)[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000102717434 569817150 /nfs/dbraw/zinc/81/71/50/569817150.db2.gz DSKQGJXZLGUQBV-ACRUOGEOSA-N 0 3 467.294 4.639 40 0 JJABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)C3ON2c2ccccc2)cc1Br ZINC000102766664 569823033 /nfs/dbraw/zinc/82/30/33/569823033.db2.gz KCPNSCLXHOLDPK-BHIFYINESA-N 0 3 479.330 4.509 40 0 JJABHN O=C1C2ON(c3ccccc3)[C@H](c3ccccc3F)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 ZINC000102767904 569823234 /nfs/dbraw/zinc/82/32/34/569823234.db2.gz YZYFGUQOTPCHLL-NJYVYQBISA-N 0 3 456.395 4.896 40 0 JJABHN CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Cl)cc1Cl ZINC000223260016 569905246 /nfs/dbraw/zinc/90/52/46/569905246.db2.gz DMGBFWQURPALQU-RTWAWAEBSA-N 0 3 460.434 4.713 40 0 JJABHN O=C(NCc1ccc(CN2CCOCC2)cc1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 ZINC000224576478 569949225 /nfs/dbraw/zinc/94/92/25/569949225.db2.gz OJKACYNVDCPHJD-UHFFFAOYSA-N 0 3 497.683 4.904 40 0 JJABHN COc1ccccc1Oc1cncc([C@H]2CCCN(C(=O)c3ccccc3CN3CCCC3)C2)n1 ZINC000257199670 570107591 /nfs/dbraw/zinc/10/75/91/570107591.db2.gz AAKKLYXOKMDGEY-QFIPXVFZSA-N 0 3 472.589 4.893 40 0 JJABHN Cc1ccn(CCOc2ccc(CN3CCC[C@@](O)(COc4cc(C)c(Cl)c(C)c4)C3)cc2)n1 ZINC000257205988 570109765 /nfs/dbraw/zinc/10/97/65/570109765.db2.gz BBKBOGSYULCAQM-MHZLTWQESA-N 0 3 484.040 4.947 40 0 JJABHN CN(C)CCOc1cccc(C(=O)N2CCC[C@H]2c2cncc(Cc3cccc(Cl)c3)n2)c1 ZINC000257214938 570112571 /nfs/dbraw/zinc/11/25/71/570112571.db2.gz CNZYGUYNLLGIJZ-VWLOTQADSA-N 0 3 464.997 4.639 40 0 JJABHN O=C(CN1CCNC[C@H]1c1ccc(C(F)(F)F)cc1)NC(c1ccccc1)c1ccccc1 ZINC000257226307 570116049 /nfs/dbraw/zinc/11/60/49/570116049.db2.gz FKCBFLHMZWHHEM-QHCPKHFHSA-N 0 3 453.508 4.558 40 0 JJABHN O=C(CN1CCNC[C@@H]1c1ccc(C(F)(F)F)cc1)NC(c1ccccc1)c1ccccc1 ZINC000257226306 570116055 /nfs/dbraw/zinc/11/60/55/570116055.db2.gz FKCBFLHMZWHHEM-HSZRJFAPSA-N 0 3 453.508 4.558 40 0 JJABHN COc1ccccc1Cc1cc(C(=O)N2CCCC[C@H]2c2nc(C)cc3cnc(C)n32)ccn1 ZINC000257242869 570120908 /nfs/dbraw/zinc/12/09/08/570120908.db2.gz IENTUTLTUZBYGQ-DEOSSOPVSA-N 0 3 455.562 4.708 40 0 JJABHN COc1ccccc1-c1ccccc1CN1CCN(C(C)=O)C[C@@H](Cc2cnc3[nH]ccc3c2)C1 ZINC000257247720 570122498 /nfs/dbraw/zinc/12/24/98/570122498.db2.gz JADYPPXNAHFGSO-QHCPKHFHSA-N 0 3 468.601 4.762 40 0 JJABHN COc1ccc(CN2CCC[C@](O)(COc3ccc(C)cc3C)CC2)cc1OCCCn1cccn1 ZINC000257255371 570124832 /nfs/dbraw/zinc/12/48/32/570124832.db2.gz KHEIRHWFQQZLKT-GDLZYMKVSA-N 0 3 493.648 4.774 40 0 JJABHN Cc1c2cc(C)ccc2oc1CN1CCC[C@@H]([C@](O)(CNC(=O)C(C)(C)C)c2ccccn2)C1 ZINC000257287115 570134714 /nfs/dbraw/zinc/13/47/14/570134714.db2.gz POOWXFGUNKHWTA-LYZGTLIUSA-N 0 3 463.622 4.707 40 0 JJABHN Cc1c2cc(C)ccc2oc1CN1CCC[C@H]([C@@](O)(CNC(=O)C(C)(C)C)c2ccccn2)C1 ZINC000257287114 570134747 /nfs/dbraw/zinc/13/47/47/570134747.db2.gz POOWXFGUNKHWTA-KMRXNPHXSA-N 0 3 463.622 4.707 40 0 JJABHN Cc1c2cc(C)ccc2oc1CN1CCC[C@@H]([C@@](O)(CNC(=O)C(C)(C)C)c2ccccn2)C1 ZINC000257287116 570134781 /nfs/dbraw/zinc/13/47/81/570134781.db2.gz POOWXFGUNKHWTA-PIKZIKFNSA-N 0 3 463.622 4.707 40 0 JJABHN CN1C(=O)CCC[C@]12CN(Cc1cccc(OCc3ccccn3)c1)C[C@H]2c1ccc(F)cc1 ZINC000257305009 570139877 /nfs/dbraw/zinc/13/98/77/570139877.db2.gz SOBPZIVRCCMFOO-XTEPFMGCSA-N 0 3 459.565 4.780 40 0 JJABHN CCOCc1cc(CN2CCC[C@@H](c3cc(N(C)C)nc(-c4cccnc4)n3)C2)ccc1OC ZINC000257330609 570147637 /nfs/dbraw/zinc/14/76/37/570147637.db2.gz XPBWDQQYOIOHKM-JOCHJYFZSA-N 0 3 461.610 4.529 40 0 JJABHN CN1C(=O)C2(C[C@@H]1Cc1cccc(F)c1)CCN(Cc1ccccc1OCc1ccccn1)CC2 ZINC000257332010 570148188 /nfs/dbraw/zinc/14/81/88/570148188.db2.gz XVIUTGHYEYUPIZ-SANMLTNESA-N 0 3 473.592 4.855 40 0 JJABHN COC1(COc2ccc(C)cc2C)CCN(Cc2ccc(OCCn3ccc(C)n3)cc2)CC1 ZINC000257333240 570148601 /nfs/dbraw/zinc/14/86/01/570148601.db2.gz YAUNRZUXYHFYNK-UHFFFAOYSA-N 0 3 463.622 4.947 40 0 JJABHN COc1cccc(-c2cccc(CC3(C(=O)NCCN4CCCC[C@@H]4C)CCOCC3)c2)c1 ZINC000257340860 570150648 /nfs/dbraw/zinc/15/06/48/570150648.db2.gz ZHUKJRWXVNLVOG-QFIPXVFZSA-N 0 3 450.623 4.692 40 0 JJABHN Cc1nc2cc(Nc3cc(-c4cccc(OC(F)(F)F)c4)nc(NCCN(C)C)n3)ccc2s1 ZINC000329017487 570181835 /nfs/dbraw/zinc/18/18/35/570181835.db2.gz NMVGOLFMSJISEW-UHFFFAOYSA-N 0 3 488.539 4.521 40 0 JJABHN CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1ccc(OC)cc1 ZINC000012635625 195067037 /nfs/dbraw/zinc/06/70/37/195067037.db2.gz KVMWPFYRGPMJFO-HSZRJFAPSA-N 0 3 478.662 4.837 40 0 JJABHN CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NCc1ccccc1 ZINC000012635681 195067460 /nfs/dbraw/zinc/06/74/60/195067460.db2.gz RAEMITYFMBWPRX-XMMPIXPASA-N 0 3 462.663 4.506 40 0 JJABHN CCN1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NCc1ccccc1 ZINC000012635684 195067479 /nfs/dbraw/zinc/06/74/79/195067479.db2.gz RAEMITYFMBWPRX-DEOSSOPVSA-N 0 3 462.663 4.506 40 0 JJABHN CCN1CCC[C@@H]1CN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=O)Nc1ccccc1Cl ZINC000012709773 195094558 /nfs/dbraw/zinc/09/45/58/195094558.db2.gz XBULZXLNTMMXMW-LJQANCHMSA-N 0 3 499.011 4.717 40 0 JJABHN O=C(CC1C(=O)N(CCc2c[nH]c3ccccc23)c2nc3ccccc3n21)Nc1ccc(F)c(F)c1 ZINC000021005870 195266237 /nfs/dbraw/zinc/26/62/37/195266237.db2.gz JCGYUZMRZIFVCH-DEOSSOPVSA-N 0 3 485.494 4.955 40 0 JJABHN COC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000005082425 523567611 /nfs/dbraw/zinc/56/76/11/523567611.db2.gz MUCMEXXRUYKPLT-IZZNHLLZSA-N 0 3 490.669 4.743 40 0 JJABHN c1c(CC2CCCCC2)nnn1[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2NCc1ccc(-c2ccccc2)cc1 ZINC000005413137 526398441 /nfs/dbraw/zinc/39/84/41/526398441.db2.gz IXXBNTDEDFYVCA-YVHASNINSA-N 0 3 458.606 4.565 40 0 biogenic,in-vitro JJABHN NS(=O)(=O)c1ccc(CCNCc2cc(Cl)ccc2OCc2ccccc2Cl)cc1 ZINC000016450001 527312626 /nfs/dbraw/zinc/31/26/26/527312626.db2.gz ULFUFLBOVGMABA-UHFFFAOYSA-N 0 3 465.402 4.552 40 0 JJABHN CCOc1ccc(NC(=S)N(CCN2CCCC2)Cc2cc3cc(OCC)ccc3[nH]c2=O)cc1 ZINC000000928151 553865488 /nfs/dbraw/zinc/86/54/88/553865488.db2.gz AYNRJFLBRKIWKS-UHFFFAOYSA-N 0 3 494.661 4.620 40 0 JJABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cc(OC)ccc4OC)[C@H]3C2=O)cc1 ZINC000002337281 554154604 /nfs/dbraw/zinc/15/46/04/554154604.db2.gz JSTRPIUJDBQWBQ-CYXNTTPDSA-N 0 3 488.540 4.544 40 0 JJABHN CC(C)c1ccc(OC[C@@H](O)CN2CCC(CN3C(=O)c4cccc5cccc(c54)C3=O)CC2)cc1 ZINC000008431556 554584620 /nfs/dbraw/zinc/58/46/20/554584620.db2.gz YKUNPLKCVWYJEC-DEOSSOPVSA-N 0 3 486.612 4.711 40 0 JJABHN COC(=O)c1c2c(sc1N1C(=O)C3ON(c4ccccc4)[C@@H](c4cccs4)[C@@H]3C1=O)CCCC2 ZINC000008741609 554643997 /nfs/dbraw/zinc/64/39/97/554643997.db2.gz ZLKSTWHCZXRWLO-ACRUOGEOSA-N 0 3 494.594 4.526 40 0 JJABHN CCOC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccccc3C)[C@H](c3ccccc3)[C@@H]2C1=O ZINC000008741709 554644296 /nfs/dbraw/zinc/64/42/96/554644296.db2.gz QKGHOTIOQYKHCM-ZRBLBEILSA-N 0 3 490.581 4.901 40 0 JJABHN O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)C1CCN(Cc2ccccc2F)CC1 ZINC000009063513 554881348 /nfs/dbraw/zinc/88/13/48/554881348.db2.gz OAPYQSMLFKNUAK-UHFFFAOYSA-N 0 3 485.556 4.616 40 0 JJABHN COc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2ccc(OC)cc2)cc1 ZINC000013596573 555529179 /nfs/dbraw/zinc/52/91/79/555529179.db2.gz XTRQVPHRWLJOLA-QKDODKLFSA-N 0 3 480.520 4.908 40 0 JJABHN COc1cccc([C@H]2[C@H]3C(=O)N(c4cccc(Br)c4)C(=O)C3ON2c2ccccc2)c1 ZINC000013648337 555552615 /nfs/dbraw/zinc/55/26/15/555552615.db2.gz DTCMDRMUZCKVQO-FSSWDIPSSA-N 0 3 479.330 4.509 40 0 JJABHN CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)NCCN2CCCCCC2)cc1 ZINC000013680296 555572620 /nfs/dbraw/zinc/57/26/20/555572620.db2.gz YRDBZHKNNADVFH-UHFFFAOYSA-N 0 3 498.476 4.565 40 0 JJABHN O=C(CC1C(=O)N(CCC2=CCCCC2)c2nc3ccccc3n21)Nc1ccc2c(c1)OCO2 ZINC000019962078 555573432 /nfs/dbraw/zinc/57/34/32/555573432.db2.gz ROQQFVSXGXQUFJ-OAQYLSRUSA-N 0 3 458.518 4.572 40 0 JJABHN COC(=O)c1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)cc1 ZINC000013750849 555609470 /nfs/dbraw/zinc/60/94/70/555609470.db2.gz LAPBPRQUNKXYNB-FSSWDIPSSA-N 0 3 497.334 4.831 40 0 JJABHN COc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)C3ON2c2ccccc2)c(OC)c1 ZINC000013777711 555617134 /nfs/dbraw/zinc/61/71/34/555617134.db2.gz RMYQZKPQVRPYLQ-HJOGWXRNSA-N 0 3 478.932 4.717 40 0 JJABHN CCOc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OCc1ccccc1 ZINC000022107851 555874523 /nfs/dbraw/zinc/87/45/23/555874523.db2.gz JLQXNQZGWUYICY-UHFFFAOYSA-N 0 3 461.591 4.522 40 0 JJABHN Fc1ccccc1COc1ccc(Cl)cc1CNCCSc1nnnn1-c1ccccc1 ZINC000022107986 555875024 /nfs/dbraw/zinc/87/50/24/555875024.db2.gz XJOUYVKYOFOPBP-UHFFFAOYSA-N 0 3 469.973 4.916 40 0 JJABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)C3ON2c2ccccc2)cc1Br ZINC000018101174 556287797 /nfs/dbraw/zinc/28/77/97/556287797.db2.gz BVVWUAPNOGNLQI-VJBWXMMDSA-N 0 3 493.357 4.817 40 0 JJABHN CC1=C[C@@H](CN2CCN(c3ncccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 ZINC000035442754 560079588 /nfs/dbraw/zinc/07/95/88/560079588.db2.gz WICPLUGATXMMSU-FIXSFTCYSA-N 0 3 490.627 4.885 40 0 biogenic,in-vitro JJABHN CC1=C[C@@H](CN2CCN(c3cnccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2)o1 ZINC000035442643 560079922 /nfs/dbraw/zinc/07/99/22/560079922.db2.gz RXAYBMNOBWQJQW-SDHOMARFSA-N 0 3 472.637 4.746 40 0 biogenic,in-vitro JJABHN COc1ccccc1[C@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)C2ON1c1ccccc1 ZINC000085994244 569716865 /nfs/dbraw/zinc/71/68/65/569716865.db2.gz YWWIZTJUVAVILE-FKBYEOEOSA-N 0 3 479.330 4.509 40 0 JJABHN CCOC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccccc3C)[C@H](c3ccccc3)[C@H]2C1=O ZINC000090443194 569720754 /nfs/dbraw/zinc/72/07/54/569720754.db2.gz QKGHOTIOQYKHCM-ZLNRFVROSA-N 0 3 490.581 4.901 40 0 JJABHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(OC)cc4)[C@]3(C)C2=O)cc1 ZINC000036006909 569747670 /nfs/dbraw/zinc/74/76/70/569747670.db2.gz TWPIELDCTJUEGR-XFAFFCHDSA-N 0 3 458.514 4.535 40 0 JJABHN COC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccc(C)cc3)[C@H]2C1=O ZINC000100766362 569769263 /nfs/dbraw/zinc/76/92/63/569769263.db2.gz FWQFECJWKWTCSZ-FSSWDIPSSA-N 0 3 476.554 4.511 40 0 JJABHN COC(=O)c1c2c(sc1N1C(=O)C3ON(c4ccccc4)[C@@H](c4cccs4)[C@H]3C1=O)CCCC2 ZINC000100865917 569772815 /nfs/dbraw/zinc/77/28/15/569772815.db2.gz ZLKSTWHCZXRWLO-HKBOAZHASA-N 0 3 494.594 4.526 40 0 JJABHN COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(F)c4)C(=O)C3ON2c2ccc(OC)cc2)cc1 ZINC000100885304 569774271 /nfs/dbraw/zinc/77/42/71/569774271.db2.gz XGWGFGYXGUMXJS-VABKMULXSA-N 0 3 482.895 4.547 40 0 JJABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(OC)c(OC)c4)[C@@H]3C2=O)cc1 ZINC000101024352 569779797 /nfs/dbraw/zinc/77/97/97/569779797.db2.gz UCAUEEWOGIPRCQ-NXCFDTQHSA-N 0 3 488.540 4.544 40 0 JJABHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(Br)cc4)[C@@H]3C2=O)cc1 ZINC000101224327 569787434 /nfs/dbraw/zinc/78/74/34/569787434.db2.gz OXTBQFFIMWQXLJ-VABKMULXSA-N 0 3 493.357 4.899 40 0 JJABHN Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccc(C)cc4)cc3)CC2)cc1 ZINC000039757838 569811458 /nfs/dbraw/zinc/81/14/58/569811458.db2.gz IKYCNPLZCBGEQC-UHFFFAOYSA-N 0 3 477.630 4.955 40 0 JJABHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(Br)cc3)[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000102692259 569815919 /nfs/dbraw/zinc/81/59/19/569815919.db2.gz JZDBCNWYNNNJMC-ACRUOGEOSA-N 0 3 467.294 4.639 40 0 JJABHN COc1cccc([C@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2ccccc2)c1 ZINC000102724200 569817494 /nfs/dbraw/zinc/81/74/94/569817494.db2.gz MUXSDIFQXNKICF-FDFHNCONSA-N 0 3 479.330 4.509 40 0 JJABHN COc1cccc([C@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2ccccc2)c1OC ZINC000102723706 569817549 /nfs/dbraw/zinc/81/75/49/569817549.db2.gz IJMYYCGLMIZEQX-OHSXHVKISA-N 0 3 480.520 4.908 40 0 JJABHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccc(Cl)cc2)ccc1O ZINC000102754784 569821323 /nfs/dbraw/zinc/82/13/23/569821323.db2.gz DATOMUUNBYGINO-BHIFYINESA-N 0 3 485.323 4.759 40 0 JJABHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(OC(F)(F)F)cc3)[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000102761248 569822026 /nfs/dbraw/zinc/82/20/26/569822026.db2.gz HRROAIDPKJDDAX-HBMCJLEFSA-N 0 3 472.394 4.775 40 0 JJABHN O=C1C2ON(c3ccccc3)[C@@H](c3cccc(C(F)(F)F)c3)[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000102762513 569822483 /nfs/dbraw/zinc/82/24/83/569822483.db2.gz JBIMHYZVXXZPDS-ACRUOGEOSA-N 0 3 456.395 4.896 40 0 JJABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)C3ON2c2ccccc2)cc1Br ZINC000102764412 569822639 /nfs/dbraw/zinc/82/26/39/569822639.db2.gz YRLAJCYNFMQPET-XPWALMASSA-N 0 3 493.357 4.817 40 0 JJABHN CC(C)c1ccc(OCCOC[C@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000040373385 569824268 /nfs/dbraw/zinc/82/42/68/569824268.db2.gz MENROGNCVITXEV-GDLZYMKVSA-N 0 3 488.672 4.974 40 0 JJABHN Cc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCN(C)C)o2)c(Br)c1 ZINC000223286800 569906252 /nfs/dbraw/zinc/90/62/52/569906252.db2.gz HOBKYQIBWORPCX-VXKWHMMOSA-N 0 3 485.451 4.947 40 0 JJABHN S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccncc2)N1CCCNc1ccccc1 ZINC000225037031 569970915 /nfs/dbraw/zinc/97/09/15/569970915.db2.gz XOWMUWPXAFIQHP-LOSJGSFVSA-N 0 3 454.603 4.742 40 0 JJABHN CN1CCC(Oc2ccc(CNC(=S)Nc3ccc(Br)cc3F)cc2)CC1 ZINC000225773003 570020937 /nfs/dbraw/zinc/02/09/37/570020937.db2.gz SCGIBXRZVFXSSW-UHFFFAOYSA-N 0 3 452.393 4.548 40 0 JJABHN CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(C)c(Cl)c2)=N[C@H]1c1ccccc1 ZINC000408992668 570094580 /nfs/dbraw/zinc/09/45/80/570094580.db2.gz UPAMHMJKAGUFGR-NRFANRHFSA-N 0 3 457.983 4.858 40 0 JJABHN COc1ccc(-c2ccccc2)cc1CN1CCC[C@](C)(c2nc(C)cc(C(=O)N(C)C)n2)C1 ZINC000257213284 570112033 /nfs/dbraw/zinc/11/20/33/570112033.db2.gz CGXGGGUTDRODBO-NDEPHWFRSA-N 0 3 458.606 4.716 40 0 JJABHN O=C(OCc1ccccc1)N1C[C@H](O)[C@@H](N(CCc2c[nH]c3ccccc23)Cc2cccc(F)c2)C1 ZINC000257228216 570116605 /nfs/dbraw/zinc/11/66/05/570116605.db2.gz FSWHTRUTSBPDEO-NSOVKSMOSA-N 0 3 487.575 4.734 40 0 JJABHN COc1ccccc1-c1cccc(CC2(C(=O)NCCN3CCC(C)CC3)CCOCC2)c1 ZINC000257232185 570117642 /nfs/dbraw/zinc/11/76/42/570117642.db2.gz GJTGZOTUFZYDGH-UHFFFAOYSA-N 0 3 450.623 4.550 40 0 JJABHN NC(=O)c1cccc(-c2cnc(N)nc2[C@@H]2CCCN2Cc2cccc(-c3ccccc3F)c2)c1 ZINC000257233228 570117973 /nfs/dbraw/zinc/11/79/73/570117973.db2.gz GOILEEPVSXPWNC-VWLOTQADSA-N 0 3 467.548 4.968 40 0 JJABHN CC[C@@H](C(=O)N1CCCC[C@H]2CN(Cc3ccc(N4CCCC4=O)cc3)C[C@H]21)c1ccccc1 ZINC000257235012 570118556 /nfs/dbraw/zinc/11/85/56/570118556.db2.gz GVZNHMQQELSIAA-WYMJOSIYSA-N 0 3 459.634 4.820 40 0 JJABHN CN1C(=O)C2(C[C@H]1Cc1ccc(F)cc1)CCN(Cc1ccccc1OCc1ccccn1)CC2 ZINC000257240726 570120379 /nfs/dbraw/zinc/12/03/79/570120379.db2.gz HUWOMKSRXPZBEJ-AREMUKBSSA-N 0 3 473.592 4.855 40 0 JJABHN CN1C(=O)C2(C[C@@H]1Cc1ccc(F)cc1)CCN(Cc1ccccc1OCc1ccccn1)CC2 ZINC000257240727 570120386 /nfs/dbraw/zinc/12/03/86/570120386.db2.gz HUWOMKSRXPZBEJ-SANMLTNESA-N 0 3 473.592 4.855 40 0 JJABHN COc1ccccc1[C@@H]1CN(Cc2ccccc2OCc2ccccn2)C[C@]12CCCCC(=O)N2 ZINC000257250945 570123393 /nfs/dbraw/zinc/12/33/93/570123393.db2.gz JORFPIRTASHUPG-ABYGYWHVSA-N 0 3 471.601 4.698 40 0 JJABHN CN1[C@@H]2CCCC[C@@H]3N(C(=O)c4cccc(-c5cncnc5)n4)[C@@H](C[C@@]32C)[C@@H]1Cc1ccccc1 ZINC000257259682 570126247 /nfs/dbraw/zinc/12/62/47/570126247.db2.gz KZMUZNWBSLGKKQ-DYXRGMLLSA-N 0 3 467.617 4.627 40 0 JJABHN CN1CCC(Cc2ccccc2F)(C(=O)N2CCOC[C@H](Cc3ccc4ccoc4c3)C2)CC1 ZINC000257287605 570134921 /nfs/dbraw/zinc/13/49/21/570134921.db2.gz PQRCHCVIAVREQR-JOCHJYFZSA-N 0 3 464.581 4.544 40 0 JJABHN NC(=O)c1cccc(-c2cnc(N)nc2[C@H]2CCCN2Cc2cccc(-c3cccc(F)c3)c2)c1 ZINC000257296830 570137437 /nfs/dbraw/zinc/13/74/37/570137437.db2.gz RENVBZRWPRGIHR-RUZDIDTESA-N 0 3 467.548 4.968 40 0 JJABHN COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3N2Cc2cccc(Oc3ncccn3)c2)cc1 ZINC000257331969 570148201 /nfs/dbraw/zinc/14/82/01/570148201.db2.gz XVDXUSBAXAHALG-DPZBCOQUSA-N 0 3 458.562 4.652 40 0 JJABHN COc1cccc(-c2cc(C(=O)N3[C@H]4C[C@@]5(C)[C@@H]3CCC[C@H]5N(C)[C@H]4Cc3ccccc3)[nH]n2)c1 ZINC000257333030 570148380 /nfs/dbraw/zinc/14/83/80/570148380.db2.gz XZUDHYOSXKPHDU-DYXRGMLLSA-N 0 3 470.617 4.784 40 0 JJABHN Cc1c(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCCN(C)C)n2)cccc1C(F)(F)F ZINC000328969087 570179807 /nfs/dbraw/zinc/17/98/07/570179807.db2.gz DCURMUXTEPWBKA-UHFFFAOYSA-N 0 3 499.459 4.930 40 0 JJABHN CN(C)CCNc1nc(Nc2cc(Cl)ccc2Cl)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329006793 570181416 /nfs/dbraw/zinc/18/14/16/570181416.db2.gz LFGZTLMGQMUBHD-UHFFFAOYSA-N 0 3 486.325 4.910 40 0 JJABHN Cc1ccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCCN(C)C)n2)c(Cl)c1 ZINC000329059663 570183299 /nfs/dbraw/zinc/18/32/99/570183299.db2.gz WISBIASWTRAQTQ-UHFFFAOYSA-N 0 3 465.907 4.565 40 0 JJABHN CCN1CCC[C@H]1CN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=O)Nc1ccc(F)cc1 ZINC000001327071 194087280 /nfs/dbraw/zinc/08/72/80/194087280.db2.gz SLQSRXPDPPZHDJ-QFIPXVFZSA-N 0 3 450.558 4.802 40 0 JJABHN CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1ccc(F)cc1 ZINC000001332281 194090925 /nfs/dbraw/zinc/09/09/25/194090925.db2.gz OQAJZCNVDQLELJ-HSZRJFAPSA-N 0 3 466.626 4.967 40 0 JJABHN CCN1CCC[C@H]1CN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000012709790 195094474 /nfs/dbraw/zinc/09/44/74/195094474.db2.gz PJKDGYJWMYTJQD-NRFANRHFSA-N 0 3 499.011 4.717 40 0 JJABHN CCN1CCC[C@@H]1CN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Nc1ccc(Cl)cc1 ZINC000012707787 195093298 /nfs/dbraw/zinc/09/32/98/195093298.db2.gz DXRCUACZBIIDRR-OAQYLSRUSA-N 0 3 468.985 4.709 40 0 JJABHN CCOc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=O)Nc3cccc(Cl)c3)cc2c1 ZINC000012708972 195093910 /nfs/dbraw/zinc/09/39/10/195093910.db2.gz VTEKPZVXDKGILQ-UHFFFAOYSA-N 0 3 468.985 4.710 40 0 JJABHN CCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)CC1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000020798628 195226347 /nfs/dbraw/zinc/22/63/47/195226347.db2.gz JHKQPGNKSPLIQG-LJQANCHMSA-N 0 3 460.452 4.843 40 0 JJABHN CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(Cc3cccc(C)c3)c3nc4ccccc4n32)cc1 ZINC000021005941 195266315 /nfs/dbraw/zinc/26/63/15/195266315.db2.gz XBPCNAYZLVJTQV-DEOSSOPVSA-N 0 3 482.540 4.638 40 0 JJABHN COc1ccc(CN2CCC[C@@H]([C@H](NC(=O)c3cccc(F)c3)c3ccccn3)C2)cc1OC ZINC000057774384 195360017 /nfs/dbraw/zinc/36/00/17/195360017.db2.gz QMCWWSIWHWTGHS-RLWLMLJZSA-N 0 3 463.553 4.621 40 0 JJABHN COc1cccc(CNc2nc([C@H]3C[N@H+](Cc4ccccc4)C[C@H]3c3ccc(C)o3)cc(=O)[n-]2)c1 ZINC000057773504 195360044 /nfs/dbraw/zinc/36/00/44/195360044.db2.gz ZVLBSDXVCASQTD-BJKOFHAPSA-N 0 3 470.573 4.675 40 0 JJABHN COc1cccc(CNc2nc([C@H]3C[N@@H+](Cc4ccccc4)C[C@H]3c3ccc(C)o3)cc(=O)[n-]2)c1 ZINC000057773504 195360047 /nfs/dbraw/zinc/36/00/47/195360047.db2.gz ZVLBSDXVCASQTD-BJKOFHAPSA-N 0 3 470.573 4.675 40 0 JJABHN COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000005082422 523894619 /nfs/dbraw/zinc/89/46/19/523894619.db2.gz MUCMEXXRUYKPLT-UIOOFZCWSA-N 0 3 490.669 4.743 40 0 JJABHN Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCCC[N@H+]3C[C@H](C)C[C@H](C)C3)cc2Cl)cc1 ZINC000044904278 525600416 /nfs/dbraw/zinc/60/04/16/525600416.db2.gz BNQWXUIGMXTHKI-KDURUIRLSA-N 0 3 478.058 4.547 40 0 JJABHN Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCCC[N@@H+]3C[C@H](C)C[C@H](C)C3)cc2Cl)cc1 ZINC000044904278 525600425 /nfs/dbraw/zinc/60/04/25/525600425.db2.gz BNQWXUIGMXTHKI-KDURUIRLSA-N 0 3 478.058 4.547 40 0 JJABHN Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCCC[NH+]3C[C@H](C)C[C@@H](C)C3)cc2Cl)cc1 ZINC000044904282 525600796 /nfs/dbraw/zinc/60/07/96/525600796.db2.gz BNQWXUIGMXTHKI-RTBURBONSA-N 0 3 478.058 4.547 40 0 JJABHN CC(C)c1ccc(OC[C@H](O)CN2CCC(CN3C(=O)c4cccc5cccc(c54)C3=O)CC2)cc1 ZINC000008431552 554584645 /nfs/dbraw/zinc/58/46/45/554584645.db2.gz YKUNPLKCVWYJEC-XMMPIXPASA-N 0 3 486.612 4.711 40 0 JJABHN CCOC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccccc3)[C@@H]2C1=O ZINC000008741539 554643989 /nfs/dbraw/zinc/64/39/89/554643989.db2.gz LWPNXNWVCGBEOG-BDTNDASRSA-N 0 3 476.554 4.593 40 0 JJABHN COc1ccc(N2OC3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3[C@H]2c2ccccc2)cc1 ZINC000009359929 555123414 /nfs/dbraw/zinc/12/34/14/555123414.db2.gz CWWKVNPKUFVXGT-YPAWHYETSA-N 0 3 479.330 4.509 40 0 JJABHN COc1ccc(N2OC3C(=O)N(c4ccc(Cl)c(F)c4)C(=O)[C@@H]3[C@@H]2c2ccccc2)cc1 ZINC000013563293 555498086 /nfs/dbraw/zinc/49/80/86/555498086.db2.gz ASXVFWBECPQAOH-BHIFYINESA-N 0 3 452.869 4.539 40 0 JJABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(F)c4)C(=O)C3ON2c2ccc(OC)cc2)cc1 ZINC000013597409 555529366 /nfs/dbraw/zinc/52/93/66/555529366.db2.gz XGWGFGYXGUMXJS-VJBWXMMDSA-N 0 3 482.895 4.547 40 0 JJABHN COc1cccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(F)c4)C(=O)C3ON2c2ccccc2)c1 ZINC000013659353 555555976 /nfs/dbraw/zinc/55/59/76/555555976.db2.gz PCGMEDOSPGFPJK-FKBYEOEOSA-N 0 3 452.869 4.539 40 0 JJABHN CCc1ccc(NC(=O)CC2C(=O)N(CCc3ccc(OC)cc3)c3nc4ccccc4n32)cc1 ZINC000019962197 555573666 /nfs/dbraw/zinc/57/36/66/555573666.db2.gz OAVZVPWCABRVQN-RUZDIDTESA-N 0 3 468.557 4.767 40 0 JJABHN CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c1 ZINC000014277171 555785557 /nfs/dbraw/zinc/78/55/57/555785557.db2.gz CPROIVPEEZJPJP-UHFFFAOYSA-N 0 3 488.657 4.923 40 0 JJABHN CCOc1cc(CNCCCN2CCOCC2)cc(Cl)c1OCc1ccccc1Cl ZINC000022074096 555871052 /nfs/dbraw/zinc/87/10/52/555871052.db2.gz SVQDCWSTXZPACL-UHFFFAOYSA-N 0 3 453.410 4.783 40 0 JJABHN COc1cc(CNCCSc2nnnn2-c2ccccc2)cc(Cl)c1OCc1cccs1 ZINC000022107632 555874268 /nfs/dbraw/zinc/87/42/68/555874268.db2.gz ALSFCSZQOIZQMT-UHFFFAOYSA-N 0 3 488.038 4.847 40 0 JJABHN Clc1ccc(COc2ccccc2CNCCSc2nnnn2-c2ccccc2)cc1 ZINC000022107731 555874374 /nfs/dbraw/zinc/87/43/74/555874374.db2.gz XFHXBJIYQMLODO-UHFFFAOYSA-N 0 3 451.983 4.777 40 0 JJABHN COc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OCc1ccccc1Cl ZINC000022107775 555874735 /nfs/dbraw/zinc/87/47/35/555874735.db2.gz LYQZRRIJQVOTSD-UHFFFAOYSA-N 0 3 482.009 4.785 40 0 JJABHN COc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OCc1c(F)cccc1Cl ZINC000022108057 555875017 /nfs/dbraw/zinc/87/50/17/555875017.db2.gz HYLVBGDZIKQPMV-UHFFFAOYSA-N 0 3 499.999 4.924 40 0 JJABHN COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)C3ON2c2ccc(Cl)cc2)c(OC)c1 ZINC000012017485 555885245 /nfs/dbraw/zinc/88/52/45/555885245.db2.gz OVBRODNAMZDVAL-HJOGWXRNSA-N 0 3 478.932 4.717 40 0 JJABHN COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)C3ON2c2ccccc2)cc1Br ZINC000017991941 556274759 /nfs/dbraw/zinc/27/47/59/556274759.db2.gz WUMVUHCFLQCRAE-FKBYEOEOSA-N 0 3 497.320 4.648 40 0 JJABHN COc1ccc(Br)cc1[C@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)C2ON1c1ccccc1 ZINC000018098376 556287393 /nfs/dbraw/zinc/28/73/93/556287393.db2.gz VNERRIBWWMXGQO-FKBYEOEOSA-N 0 3 497.320 4.648 40 0 JJABHN COC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1 ZINC000018155699 556295601 /nfs/dbraw/zinc/29/56/01/556295601.db2.gz BHDBMIZMDLRZTN-VSKRKVRLSA-N 0 3 497.334 4.831 40 0 JJABHN O[C@H](CNCc1ccccc1)Cn1c2ccccc2c2cc(I)ccc21 ZINC000028464528 556333707 /nfs/dbraw/zinc/33/37/07/556333707.db2.gz LCZAVVFQWOQCNW-GOSISDBHSA-N 0 3 456.327 4.550 40 0 JJABHN CCN1CCN(c2ccc(NC(=S)NC(=O)c3cccc4c(Br)cccc34)cc2)CC1 ZINC000032125146 556428780 /nfs/dbraw/zinc/42/87/80/556428780.db2.gz TUVWTQKSDXLMFB-UHFFFAOYSA-N 0 3 497.462 4.871 40 0 JJABHN O=C(Nc1ccccc1)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(-c2ccc(-c3ccccc3)cc2)nn1 ZINC000008635791 560210444 /nfs/dbraw/zinc/21/04/44/560210444.db2.gz PUPRIOQJVASNCM-IEUSDUHPSA-N 0 3 463.585 4.961 40 0 biogenic,in-vitro JJABHN CCN1CCC[C@@H]1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)Nc1ccccc1OC ZINC000008582767 562939925 /nfs/dbraw/zinc/93/99/25/562939925.db2.gz PMUNYGJMUDYHOB-JOCHJYFZSA-N 0 3 462.594 4.672 40 0 JJABHN COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1 ZINC000059559142 569606694 /nfs/dbraw/zinc/60/66/94/569606694.db2.gz QIMMLQFQVLGADO-CXUHLZMHSA-N 0 3 486.641 4.544 40 0 JJABHN C1=C\COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1 ZINC000095938301 569730762 /nfs/dbraw/zinc/73/07/62/569730762.db2.gz HWXVIOGONBBTBY-ARJAWSKDSA-N 0 3 472.589 4.965 40 0 in-man JJABHN Cc1ccccc1CN1CCc2nc3cc([C@@H]4CCC[N@H+](Cc5ccccc5C)C4)[n-]n3c(=O)c2C1 ZINC000100493047 569762230 /nfs/dbraw/zinc/76/22/30/569762230.db2.gz SVFLYGUEHUXGJZ-RUZDIDTESA-N 0 3 481.644 4.990 40 0 JJABHN Cc1ccccc1CN1CCc2nc3cc([C@@H]4CCC[N@@H+](Cc5ccccc5C)C4)[n-]n3c(=O)c2C1 ZINC000100493047 569762231 /nfs/dbraw/zinc/76/22/31/569762231.db2.gz SVFLYGUEHUXGJZ-RUZDIDTESA-N 0 3 481.644 4.990 40 0 JJABHN COc1ccccc1N1C(=O)C2ON(c3ccccc3C)[C@@H](c3cccc(Br)c3)[C@@H]2C1=O ZINC000100713556 569767547 /nfs/dbraw/zinc/76/75/47/569767547.db2.gz UZERHSVQCGYKMO-VABKMULXSA-N 0 3 493.357 4.817 40 0 JJABHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@@H](c4cccs4)[C@H]3C2=O)cc1 ZINC000100799284 569770516 /nfs/dbraw/zinc/77/05/16/569770516.db2.gz PKKVEPJHYSGKOU-HKBOAZHASA-N 0 3 482.945 4.629 40 0 JJABHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccc(Br)c4)[C@@H]3C2=O)cc1 ZINC000101011752 569779089 /nfs/dbraw/zinc/77/90/89/569779089.db2.gz PWHWIYMQADEYQQ-VABKMULXSA-N 0 3 493.357 4.899 40 0 JJABHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccc(Br)c4)[C@@H]3C2=O)cc1 ZINC000101011753 569779157 /nfs/dbraw/zinc/77/91/57/569779157.db2.gz PWHWIYMQADEYQQ-ZRBLBEILSA-N 0 3 493.357 4.899 40 0 JJABHN COc1ccc(Br)cc1[C@H]1[C@@H]2C(=O)N(c3ccccc3C)C([O-])=C2ON1c1ccccc1 ZINC000101179437 569786305 /nfs/dbraw/zinc/78/63/05/569786305.db2.gz AIBHKCYLLCQTEJ-VABKMULXSA-N 0 3 493.357 4.817 40 0 JJABHN COc1ccc(Br)cc1[C@H]1[C@@H]2C(=O)N(c3ccccc3C)C(=O)C2ON1c1ccccc1 ZINC000101179437 569786307 /nfs/dbraw/zinc/78/63/07/569786307.db2.gz AIBHKCYLLCQTEJ-VABKMULXSA-N 0 3 493.357 4.817 40 0 JJABHN CCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)C3ON2c2ccccc2)cc1OC ZINC000101197549 569786887 /nfs/dbraw/zinc/78/68/87/569786887.db2.gz PRCFAYVJKTVJGO-DSITVLBTSA-N 0 3 476.504 4.674 40 0 JJABHN COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccccc2)cc1Br ZINC000101223997 569787471 /nfs/dbraw/zinc/78/74/71/569787471.db2.gz QIFYGGOSVKHCEK-FKBYEOEOSA-N 0 3 497.320 4.648 40 0 JJABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)C3ON2c2ccc(Cl)cc2)c(OC)c1 ZINC000101268019 569788510 /nfs/dbraw/zinc/78/85/10/569788510.db2.gz OVBRODNAMZDVAL-TZRRMPRUSA-N 0 3 478.932 4.717 40 0 JJABHN O=C(NCCc1ccccc1)c1ccccc1NC(=O)C1CCN(Cc2ccc(F)cc2)CC1 ZINC000039768167 569811687 /nfs/dbraw/zinc/81/16/87/569811687.db2.gz HEPWCVMJTOATCJ-UHFFFAOYSA-N 0 3 459.565 4.649 40 0 JJABHN COc1cccc([C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2ccccc2)c1 ZINC000102724207 569817648 /nfs/dbraw/zinc/81/76/48/569817648.db2.gz MUXSDIFQXNKICF-BHIFYINESA-N 0 3 479.330 4.509 40 0 JJABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)C3ON2c2ccccc2)c(OC)c1 ZINC000102753724 569821070 /nfs/dbraw/zinc/82/10/70/569821070.db2.gz RMYQZKPQVRPYLQ-TZRRMPRUSA-N 0 3 478.932 4.717 40 0 JJABHN O=C1C2ON(c3ccccc3)[C@@H](c3cccc(C(F)(F)F)c3)[C@H]2C(=O)N1c1ccc(F)cc1 ZINC000102762518 569822460 /nfs/dbraw/zinc/82/24/60/569822460.db2.gz JBIMHYZVXXZPDS-HKBOAZHASA-N 0 3 456.395 4.896 40 0 JJABHN CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Cl)cc1Cl ZINC000223260136 569905260 /nfs/dbraw/zinc/90/52/60/569905260.db2.gz DMGBFWQURPALQU-NHCUHLMSSA-N 0 3 460.434 4.713 40 0 JJABHN Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)c1 ZINC000223406956 569910155 /nfs/dbraw/zinc/91/01/55/569910155.db2.gz LUMBCYDWGVSENS-BWAHOGKJSA-N 0 3 475.614 4.939 40 0 JJABHN CN1CCC(Oc2ccc(NC(=O)/C(=C/c3cccs3)NC(=O)c3ccccc3)cc2)CC1 ZINC000223591910 569917118 /nfs/dbraw/zinc/91/71/18/569917118.db2.gz UOSGNDRBUKEKNW-MOHJPFBDSA-N 0 3 461.587 4.631 40 0 JJABHN Cc1ccc(C)c(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)c1 ZINC000225625540 570010577 /nfs/dbraw/zinc/01/05/77/570010577.db2.gz XIMAFXWYJVZGDO-SXOMAYOGSA-N 0 3 496.640 4.885 40 0 JJABHN Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccncc1 ZINC000225681548 570014261 /nfs/dbraw/zinc/01/42/61/570014261.db2.gz BDGLMLLLFAWKMO-IZZNHLLZSA-N 0 3 482.613 4.577 40 0 JJABHN Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccncc1 ZINC000225681572 570014346 /nfs/dbraw/zinc/01/43/46/570014346.db2.gz BDGLMLLLFAWKMO-CLJLJLNGSA-N 0 3 482.613 4.577 40 0 JJABHN Cc1cc2c(cc1CN1CCCC[C@@H]1C[C@@H](NC(=O)CC(C)(C)C)c1ccccn1)n(C)c(=O)n2C ZINC000230035993 570043710 /nfs/dbraw/zinc/04/37/10/570043710.db2.gz WCFJJQUTKUHDBS-ISKFKSNPSA-N 0 3 491.680 4.619 40 0 JJABHN Cc1ccn(CCOc2ccc(CN3CCC[C@](O)(COc4cc(C)c(Cl)c(C)c4)C3)cc2)n1 ZINC000257205987 570109724 /nfs/dbraw/zinc/10/97/24/570109724.db2.gz BBKBOGSYULCAQM-HHHXNRCGSA-N 0 3 484.040 4.947 40 0 JJABHN COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCCN3CCC(C)CC3)CCOCC2)c1 ZINC000257214058 570112320 /nfs/dbraw/zinc/11/23/20/570112320.db2.gz CKIHBHALWJSJCO-UHFFFAOYSA-N 0 3 468.613 4.689 40 0 JJABHN O=C(c1ccccc1CN1CCCCC1)N1CCC2(C[C@H](Oc3ccc(F)cc3)CO2)CC1 ZINC000257214474 570112491 /nfs/dbraw/zinc/11/24/91/570112491.db2.gz CMCVUENOXHLNMV-DEOSSOPVSA-N 0 3 452.570 4.654 40 0 JJABHN NC(=O)c1cccc(-c2cnc(N)nc2[C@H]2CCCN2Cc2cccc(-c3ccccc3F)c2)c1 ZINC000257233227 570117983 /nfs/dbraw/zinc/11/79/83/570117983.db2.gz GOILEEPVSXPWNC-RUZDIDTESA-N 0 3 467.548 4.968 40 0 JJABHN COC1CCC(Cc2cccc(-c3ccccc3C(C)=O)c2)(C(=O)NC2CCN(C)CC2)CC1 ZINC000257234569 570118473 /nfs/dbraw/zinc/11/84/73/570118473.db2.gz GUELHQLJBGVIMF-UHFFFAOYSA-N 0 3 462.634 4.885 40 0 JJABHN COc1ccc(Oc2cncc(C3CCN(C(=O)c4ccccc4CN4CCCC4)CC3)n2)cc1 ZINC000257246690 570122129 /nfs/dbraw/zinc/12/21/29/570122129.db2.gz IVIYNGXHOZYBIF-UHFFFAOYSA-N 0 3 472.589 4.893 40 0 JJABHN COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCCN3CCCC[C@H]3C)CCOCC2)cc1 ZINC000257266887 570128476 /nfs/dbraw/zinc/12/84/76/570128476.db2.gz MEZQTWRCJDMGBP-OAQYLSRUSA-N 0 3 468.613 4.831 40 0 JJABHN O=C(c1ccccc1CN1CCCC1)N1CCC[C@]2(C[C@@H](Oc3cccc(Cl)c3)CO2)C1 ZINC000257275557 570131296 /nfs/dbraw/zinc/13/12/96/570131296.db2.gz NPWNIGBGMYLRTD-BVAGGSTKSA-N 0 3 454.998 4.779 40 0 JJABHN O=C(c1ccccc1CN1CCCC1)N1CCC[C@]2(C[C@@H](Oc3ccccc3Cl)CO2)C1 ZINC000257279351 570132546 /nfs/dbraw/zinc/13/25/46/570132546.db2.gz OGEXPJSKVUXTPC-RLWLMLJZSA-N 0 3 454.998 4.779 40 0 JJABHN Cc1c2cc(C)ccc2oc1CN1CCC[C@H]([C@](O)(CNC(=O)C(C)(C)C)c2ccccn2)C1 ZINC000257287117 570134730 /nfs/dbraw/zinc/13/47/30/570134730.db2.gz POOWXFGUNKHWTA-RBTNQOKQSA-N 0 3 463.622 4.707 40 0 JJABHN CN(C)Cc1ccc(C(=O)N2CC[C@@H]3[C@H](C2)[C@@H](c2cccc(F)c2F)CN3Cc2ccccc2)o1 ZINC000257296658 570137549 /nfs/dbraw/zinc/13/75/49/570137549.db2.gz RDTOPELOVVYOQD-VDKIKQQVSA-N 0 3 479.571 4.750 40 0 JJABHN Cc1ccc(NC(=O)c2cccc([C@H]3CCCN3C(=O)c3ccc(CN4CCCC4)cc3)n2)nc1 ZINC000257315167 570143084 /nfs/dbraw/zinc/14/30/84/570143084.db2.gz VAEYVGQXILCQTN-RUZDIDTESA-N 0 3 469.589 4.610 40 0 JJABHN CCN(C(=O)c1cccc(Cn2ccnc2)c1)[C@H]1CCOC2(CCN(Cc3ccccc3)CC2)C1 ZINC000257318278 570143989 /nfs/dbraw/zinc/14/39/89/570143989.db2.gz VNFIQBWCWFPVLP-MHZLTWQESA-N 0 3 472.633 4.607 40 0 JJABHN CN(C)CCNc1nc(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)cc(-c2ccccc2)n1 ZINC000329037528 570182657 /nfs/dbraw/zinc/18/26/57/570182657.db2.gz ROEKBQLLJNBTSV-UHFFFAOYSA-N 0 3 469.433 4.742 40 0 JJABHN Cc1cc(Cl)cc(C)c1Nc1cc(-c2cccc(OC(F)(F)F)c2)nc(NCCN(C)C)n1 ZINC000329069934 570183890 /nfs/dbraw/zinc/18/38/90/570183890.db2.gz ZBKYYEAMBRUBKG-UHFFFAOYSA-N 0 3 479.934 4.873 40 0 JJABHN CCN1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccc(F)cc1 ZINC000001371121 194105266 /nfs/dbraw/zinc/10/52/66/194105266.db2.gz VONVGTCWCAROOC-QHCPKHFHSA-N 0 3 450.558 4.802 40 0 JJABHN CCN1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1ccc(OC)cc1 ZINC000012635628 195067021 /nfs/dbraw/zinc/06/70/21/195067021.db2.gz KVMWPFYRGPMJFO-QHCPKHFHSA-N 0 3 478.662 4.837 40 0 JJABHN Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCCC[NH+]3C[C@@H](C)C[C@H](C)C3)cc2Cl)cc1 ZINC000044904280 525598221 /nfs/dbraw/zinc/59/82/21/525598221.db2.gz BNQWXUIGMXTHKI-OALUTQOASA-N 0 3 478.058 4.547 40 0 JJABHN COc1cccc(N2C(=O)C3ON(c4cccc(Br)c4)[C@H](c4ccc(C)cc4)[C@@H]3C2=O)c1 ZINC000012447686 526140372 /nfs/dbraw/zinc/14/03/72/526140372.db2.gz VSXXGGUJNSHFKH-ZRBLBEILSA-N 0 3 493.357 4.817 40 0 JJABHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccc(Br)c4)[C@@H]3C2=O)cc1 ZINC000096295633 536665106 /nfs/dbraw/zinc/66/51/06/536665106.db2.gz WYVWBPPALSLZKV-BDTNDASRSA-N 0 3 479.330 4.509 40 0 JJABHN CC(=O)[C@H]1C(C(=O)c2ccccc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000009013763 554865265 /nfs/dbraw/zinc/86/52/65/554865265.db2.gz GTXSJEFBMPBIQJ-YKKMPQLRSA-N 0 3 468.940 4.902 40 0 JJABHN O=C(c1ccccn1)C1[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]2[C@@]12C(=O)Nc1ccccc12 ZINC000009111566 554899044 /nfs/dbraw/zinc/89/90/44/554899044.db2.gz NHAQAWKNVZFSDC-FFAHVWSXSA-N 0 3 497.554 4.938 40 0 JJABHN COc1cc(OC)cc(-c2cc3nc4c(c(N5CCN(C6CCCCC6)CC5)n3n2)CCCC4)c1 ZINC000013562837 555497826 /nfs/dbraw/zinc/49/78/26/555497826.db2.gz ULIYBQPAEFXARP-UHFFFAOYSA-N 0 3 475.637 4.747 40 0 JJABHN CCc1ccc(NC(=O)CC2C(=O)N(CCc3ccc(OC)cc3)c3nc4ccccc4n32)cc1 ZINC000019962199 555573700 /nfs/dbraw/zinc/57/37/00/555573700.db2.gz OAVZVPWCABRVQN-VWLOTQADSA-N 0 3 468.557 4.767 40 0 JJABHN Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCCC4)cc3)cc2)cc1C ZINC000010314942 555681339 /nfs/dbraw/zinc/68/13/39/555681339.db2.gz KMKPLQNTZFGUMF-UHFFFAOYSA-N 0 3 463.603 4.952 40 0 JJABHN COc1cccc(N2C(=O)C3ON(c4cccc(Br)c4)[C@@H](c4ccc(C)cc4)[C@@H]3C2=O)c1 ZINC000015024618 555864683 /nfs/dbraw/zinc/86/46/83/555864683.db2.gz VSXXGGUJNSHFKH-VABKMULXSA-N 0 3 493.357 4.817 40 0 JJABHN Clc1ccc(COc2cccc(CNCCSc3nnnn3-c3ccccc3)c2)cc1 ZINC000022107875 555874588 /nfs/dbraw/zinc/87/45/88/555874588.db2.gz WMLAAKAVFUHAQX-UHFFFAOYSA-N 0 3 451.983 4.777 40 0 JJABHN COc1cccc(CNCCSc2nnnn2-c2ccccc2)c1OCc1ccccc1Cl ZINC000022107798 555874609 /nfs/dbraw/zinc/87/46/09/555874609.db2.gz DQVLTMDZDIHPMI-UHFFFAOYSA-N 0 3 482.009 4.785 40 0 JJABHN COc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OCc1ccc(Cl)cc1 ZINC000022107770 555874739 /nfs/dbraw/zinc/87/47/39/555874739.db2.gz SHZIPFVUXHSWFL-UHFFFAOYSA-N 0 3 482.009 4.785 40 0 JJABHN CCOc1cc(CNCCN2CCOCC2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000023471892 556074023 /nfs/dbraw/zinc/07/40/23/556074023.db2.gz MARMDAUBLMGOGI-UHFFFAOYSA-N 0 3 483.834 4.502 40 0 JJABHN COC(=O)C(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000017194870 556238078 /nfs/dbraw/zinc/23/80/78/556238078.db2.gz GZJNZEIEHIZICR-LLVKDONJSA-N 0 3 492.142 4.626 40 0 JJABHN COC(=O)C(CC(=O)Nc1ccc(C)cc1)C(=O)C(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000017197204 556238918 /nfs/dbraw/zinc/23/89/18/556238918.db2.gz AIVPBQFJQLZJJC-NRFANRHFSA-N 0 3 452.551 4.567 40 0 JJABHN COc1cccc([C@H]2[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C3ON2c2ccccc2)c1 ZINC000018006709 556275417 /nfs/dbraw/zinc/27/54/17/556275417.db2.gz BLTQNZDLBFLECQ-FSSWDIPSSA-N 0 3 468.431 4.765 40 0 JJABHN COc1cccc([C@H]2[C@@H]3C(=O)N(c4ccc5ccccc5c4)C(=O)C3ON2c2ccccc2)c1 ZINC000018176052 556298258 /nfs/dbraw/zinc/29/82/58/556298258.db2.gz ICACOPHHXSRWJD-GSDHBNRESA-N 0 3 450.494 4.900 40 0 JJABHN CC1CCN(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc2)CC1 ZINC000030939408 556388496 /nfs/dbraw/zinc/38/84/96/556388496.db2.gz JUMCPAGGDFPXQE-UHFFFAOYSA-N 0 3 469.651 4.736 40 0 JJABHN CC1=C[C@@H](CN2CCN(c3cnccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 ZINC000035442756 560079553 /nfs/dbraw/zinc/07/95/53/560079553.db2.gz VCNRARVLCZHOSU-FIXSFTCYSA-N 0 3 490.627 4.885 40 0 biogenic,in-vitro JJABHN Cc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(Br)c4)C(=O)C3ON2c2ccccc2)cc1 ZINC000095346126 569722268 /nfs/dbraw/zinc/72/22/68/569722268.db2.gz ZBBNWERRMZMRTL-FKBYEOEOSA-N 0 3 463.331 4.809 40 0 JJABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4OC)[C@@H]3C2=O)cc1 ZINC000095483648 569725118 /nfs/dbraw/zinc/72/51/18/569725118.db2.gz QJBDARGNEBVBEL-GVAUOCQISA-N 0 3 458.514 4.535 40 0 JJABHN CCOC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccccc3)[C@H]2C1=O ZINC000096178809 569736984 /nfs/dbraw/zinc/73/69/84/569736984.db2.gz LWPNXNWVCGBEOG-VSKRKVRLSA-N 0 3 476.554 4.593 40 0 JJABHN COc1cccc(N2C(=O)C3ON(c4cccc(Br)c4)[C@@H](c4ccc(C)cc4)[C@H]3C2=O)c1 ZINC000100222326 569755703 /nfs/dbraw/zinc/75/57/03/569755703.db2.gz VSXXGGUJNSHFKH-VJBWXMMDSA-N 0 3 493.357 4.817 40 0 JJABHN COc1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@H](c4ccc(F)cc4)[C@H]3C2=O)cc1 ZINC000100577958 569765173 /nfs/dbraw/zinc/76/51/73/569765173.db2.gz FRWUBWTWOBDLHQ-VSKRKVRLSA-N 0 3 452.869 4.539 40 0 JJABHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(Br)cc4)[C@@H]3C2=O)cc1 ZINC000100859212 569772651 /nfs/dbraw/zinc/77/26/51/569772651.db2.gz KVVBYYXTADNERO-FKBYEOEOSA-N 0 3 479.330 4.509 40 0 JJABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Br)cc4)[C@H]3C2=O)cc1 ZINC000100888506 569774397 /nfs/dbraw/zinc/77/43/97/569774397.db2.gz DZYCNEOIDRKCLN-VSKRKVRLSA-N 0 3 463.331 4.809 40 0 JJABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(OC)c(OC)c4)[C@H]3C2=O)cc1 ZINC000101024349 569779815 /nfs/dbraw/zinc/77/98/15/569779815.db2.gz UCAUEEWOGIPRCQ-ZNZIZOMTSA-N 0 3 488.540 4.544 40 0 JJABHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(C(F)(F)F)cc3)[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000101190024 569786574 /nfs/dbraw/zinc/78/65/74/569786574.db2.gz HTJTWHGBPTWKES-ACRUOGEOSA-N 0 3 456.395 4.896 40 0 JJABHN COc1ccc(Br)cc1[C@H]1[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)C2ON1c1ccccc1 ZINC000101199644 569786960 /nfs/dbraw/zinc/78/69/60/569786960.db2.gz VNERRIBWWMXGQO-FSSWDIPSSA-N 0 3 497.320 4.648 40 0 JJABHN Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)C2CCN(Cc3ccccc3F)CC2)cc1 ZINC000039759780 569811525 /nfs/dbraw/zinc/81/15/25/569811525.db2.gz JYPDNYUZJRTKRU-UHFFFAOYSA-N 0 3 481.593 4.786 40 0 JJABHN COc1cccc([C@H]2[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C3ON2c2ccccc2)c1 ZINC000102706906 569816597 /nfs/dbraw/zinc/81/65/97/569816597.db2.gz BLTQNZDLBFLECQ-BHIFYINESA-N 0 3 468.431 4.765 40 0 JJABHN COc1ccc(Br)cc1[C@H]1[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)C2ON1c1ccccc1 ZINC000102761809 569822256 /nfs/dbraw/zinc/82/22/56/569822256.db2.gz ZYUISDLOMKBHPH-XPWALMASSA-N 0 3 493.357 4.817 40 0 JJABHN S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccncc2)N1CCCNc1ccccc1 ZINC000225037147 569970946 /nfs/dbraw/zinc/97/09/46/569970946.db2.gz XOWMUWPXAFIQHP-RPBOFIJWSA-N 0 3 454.603 4.742 40 0 JJABHN Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)c1 ZINC000225642951 570011765 /nfs/dbraw/zinc/01/17/65/570011765.db2.gz HLWSKZHGWYOUHW-UIOOFZCWSA-N 0 3 482.613 4.577 40 0 JJABHN O=C1C2ON(c3ccccc3)[C@H](C=Cc3ccccc3)[C@H]2C(=O)N1c1ccc(Br)cc1 ZINC000238900283 570047381 /nfs/dbraw/zinc/04/73/81/570047381.db2.gz IOHXZAQEYNFZBB-DNVJHFABSA-N 0 3 475.342 4.841 40 0 JJABHN Cc1ccc(CN2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCN(C)CC3)C2)s1 ZINC000257205861 570109510 /nfs/dbraw/zinc/10/95/10/570109510.db2.gz BAWPMTPKVAVLDP-AREMUKBSSA-N 0 3 490.113 4.844 40 0 JJABHN COc1ccc(-c2ccccc2)cc1CN1CCC[C@@](C)(c2nc(C)cc(C(=O)N(C)C)n2)C1 ZINC000257213283 570112088 /nfs/dbraw/zinc/11/20/88/570112088.db2.gz CGXGGGUTDRODBO-MUUNZHRXSA-N 0 3 458.606 4.716 40 0 JJABHN CC1(C(=O)N2CCOC[C@@H](Cc3ccc4ccncc4c3)C2)CCN(Cc2ccccc2)CC1 ZINC000257220024 570114170 /nfs/dbraw/zinc/11/41/70/570114170.db2.gz DJFGKVXRKCRICQ-VWLOTQADSA-N 0 3 457.618 4.555 40 0 JJABHN COc1ccc(F)cc1-c1ccc(C[C@@]2(C(=O)NCCN3CCCC[C@@H]3C)CCCO2)cc1 ZINC000257233678 570118147 /nfs/dbraw/zinc/11/81/47/570118147.db2.gz GQFDKSINCHNWFK-CCLHPLFOSA-N 0 3 454.586 4.584 40 0 JJABHN CC(C)CN1C(=O)CCC[C@]12CN(C(=O)c1ccccc1CN1CCCC1)C[C@H]2c1ccccc1 ZINC000257239820 570120288 /nfs/dbraw/zinc/12/02/88/570120288.db2.gz HQXULXXHKDYEDV-BHBYDHKZSA-N 0 3 473.661 4.929 40 0 JJABHN CC(=O)Nc1cccc(NC(=O)CCC[C@@H]2CN(Cc3ccccc3)C[C@@H]2NC(=O)OC(C)(C)C)c1 ZINC000257254786 570124642 /nfs/dbraw/zinc/12/46/42/570124642.db2.gz KERAATMBKCDFSU-RDGATRHJSA-N 0 3 494.636 4.779 40 0 JJABHN COc1ccc(Oc2nccnc2[C@H]2CCCN(C(=O)c3ccccc3CN3CCCC3)C2)cc1 ZINC000257266513 570128621 /nfs/dbraw/zinc/12/86/21/570128621.db2.gz MDIGWZCKKWFUPH-QFIPXVFZSA-N 0 3 472.589 4.893 40 0 JJABHN COc1cc(CN2CCC[C@@](COc3ccccc3F)(OC)CC2)ccc1OCCCn1ccnc1 ZINC000257268456 570129136 /nfs/dbraw/zinc/12/91/36/570129136.db2.gz MLSVAQLSNUDDLN-MUUNZHRXSA-N 0 3 497.611 4.950 40 0 JJABHN COc1cc(CN2CCC[C@](COc3ccccc3F)(OC)CC2)ccc1OCCCn1ccnc1 ZINC000257268457 570129148 /nfs/dbraw/zinc/12/91/48/570129148.db2.gz MLSVAQLSNUDDLN-NDEPHWFRSA-N 0 3 497.611 4.950 40 0 JJABHN Cc1ccc(N2C[C@@]3(CCCN(Cc4cccc(OCc5ccccn5)c4)CC3)OCC2=O)cc1 ZINC000257290169 570135504 /nfs/dbraw/zinc/13/55/04/570135504.db2.gz QBWFKBUOJBROFG-LJAQVGFWSA-N 0 3 471.601 4.757 40 0 JJABHN O=C(c1ccccc1CN1CCCCC1)N1CCC[C@]2(C[C@@H](Oc3ccc(F)cc3)CO2)C1 ZINC000257296421 570137352 /nfs/dbraw/zinc/13/73/52/570137352.db2.gz RCUMOFQFRMKICI-SQHAQQRYSA-N 0 3 452.570 4.654 40 0 JJABHN CN(Cc1ccc(OCc2ccccn2)cc1)C[C@@H](O)Cn1c2ccccc2nc1C(F)(F)F ZINC000257300586 570138642 /nfs/dbraw/zinc/13/86/42/570138642.db2.gz RUXCCWMOTLKIDE-HXUWFJFHSA-N 0 3 470.495 4.522 40 0 JJABHN Cc1ccccc1CN(C)[C@@H]1[C@@H](O)[C@H](Oc2ccc(F)c(Cl)c2)C[C@H]1NC(=O)OC(C)(C)C ZINC000257330067 570147535 /nfs/dbraw/zinc/14/75/35/570147535.db2.gz XMQKGEIZCBDINC-LUKWVAJMSA-N 0 3 478.992 4.693 40 0 JJABHN Cc1cnn(CCCOc2ccc(CN3CCC(O)(COc4ccc(C)cc4C)CC3)cc2)c1 ZINC000257339298 570150300 /nfs/dbraw/zinc/15/03/00/570150300.db2.gz ZBDCANAQZNKWGY-UHFFFAOYSA-N 0 3 463.622 4.683 40 0 JJABHN C[C@]12C[C@@H](c3ccccc3F)N(C(=O)c3cccc(OCCN4CCCC4)c3)[C@H]1CCCCC(=O)N2 ZINC000257340911 570150721 /nfs/dbraw/zinc/15/07/21/570150721.db2.gz ZIARZBUDSQWQQR-ZEZDXWPOSA-N 0 3 493.623 4.705 40 0 JJABHN COC1(COc2ccc(Cl)c(Cl)c2)CCN(Cc2ccc(OCCCNC(C)=O)cc2)CC1 ZINC000257341875 570150863 /nfs/dbraw/zinc/15/08/63/570150863.db2.gz ZMHCKQVOYZJRHF-UHFFFAOYSA-N 0 3 495.447 4.958 40 0 JJABHN CN(C)CCNc1nc(Nc2cc(Cl)cc(Cl)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329011467 570181538 /nfs/dbraw/zinc/18/15/38/570181538.db2.gz MEVJSZQATPQKLS-UHFFFAOYSA-N 0 3 486.325 4.910 40 0 JJABHN CN(C)CCNc1nc(Nc2ccccc2C(F)(F)F)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329021281 570182047 /nfs/dbraw/zinc/18/20/47/570182047.db2.gz OFOOYMCOWVIOSV-UHFFFAOYSA-N 0 3 485.432 4.622 40 0 JJABHN CN(C)CCNc1nc(Nc2c(Cl)cccc2Cl)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329068672 570183741 /nfs/dbraw/zinc/18/37/41/570183741.db2.gz YRVCRTWGKMHEGX-UHFFFAOYSA-N 0 3 486.325 4.910 40 0 JJABHN CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccccc1F ZINC000001371127 194105216 /nfs/dbraw/zinc/10/52/16/194105216.db2.gz LVKITAHDFQIKSC-OAQYLSRUSA-N 0 3 450.558 4.802 40 0 JJABHN CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccc(F)cc1 ZINC000001371123 194105228 /nfs/dbraw/zinc/10/52/28/194105228.db2.gz VONVGTCWCAROOC-HSZRJFAPSA-N 0 3 450.558 4.802 40 0 JJABHN CCN1CCC[C@H]1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)Nc1ccc(F)cc1 ZINC000001371590 194105899 /nfs/dbraw/zinc/10/58/99/194105899.db2.gz YRFYGFWBAHDLKJ-QHCPKHFHSA-N 0 3 450.558 4.802 40 0 JJABHN CCN1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NCCc1ccccc1 ZINC000012635712 195067348 /nfs/dbraw/zinc/06/73/48/195067348.db2.gz RNLOIINNTWHIOH-VWLOTQADSA-N 0 3 476.690 4.548 40 0 JJABHN CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCN3CC)C(=O)Nc3ccc(F)cc3)cc2c1 ZINC000012708939 195093874 /nfs/dbraw/zinc/09/38/74/195093874.db2.gz YNVPXPDQOYKASO-QFIPXVFZSA-N 0 3 466.557 4.584 40 0 JJABHN COc1cc(CNC[C@H](O)c2ccccc2)cc(Br)c1OCc1ccc(F)cc1 ZINC000016195515 522462383 /nfs/dbraw/zinc/46/23/83/522462383.db2.gz FLCDHXDUZOQBDO-NRFANRHFSA-N 0 3 460.343 4.999 40 0 JJABHN CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]1CC1=NCCc2cc(O)c(OC)cc21 ZINC000000898759 553833350 /nfs/dbraw/zinc/83/33/50/553833350.db2.gz NCALAYAMQHIWMN-WSCWJOSJSA-N 0 3 464.606 4.799 40 0 biogenic,in-vitro JJABHN CCOc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=S)Nc3ccc(C)cc3C)cc2c1 ZINC000000928153 553865494 /nfs/dbraw/zinc/86/54/94/553865494.db2.gz NPROEUBRQHWXQP-UHFFFAOYSA-N 0 3 478.662 4.838 40 0 JJABHN COC(=O)c1c2c(sc1N1C(=O)C3ON(c4ccccc4)[C@H](c4cccs4)[C@@H]3C1=O)CCCC2 ZINC000008741610 554644000 /nfs/dbraw/zinc/64/40/00/554644000.db2.gz ZLKSTWHCZXRWLO-HBMCJLEFSA-N 0 3 494.594 4.526 40 0 JJABHN CCOc1ccccc1NC(=S)N(Cc1cc2ccc(C)cc2[nH]c1=O)C[C@H]1CCCN1CC ZINC000008829030 554719460 /nfs/dbraw/zinc/71/94/60/554719460.db2.gz JIGHTSCVIRSNIU-JOCHJYFZSA-N 0 3 478.662 4.919 40 0 JJABHN CC(=O)[C@H]1C(C(=O)c2ccccc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000009013766 554865204 /nfs/dbraw/zinc/86/52/04/554865204.db2.gz GTXSJEFBMPBIQJ-MEWSVHOLSA-N 0 3 468.940 4.902 40 0 JJABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4OC)[C@H]3C2=O)cc1 ZINC000009458664 555226706 /nfs/dbraw/zinc/22/67/06/555226706.db2.gz QJBDARGNEBVBEL-SDHSZQHLSA-N 0 3 458.514 4.535 40 0 JJABHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(SC)cc4)[C@@H]3C2=O)cc1 ZINC000011582453 555788581 /nfs/dbraw/zinc/78/85/81/555788581.db2.gz NCVJUURNGMHNGL-HJOGWXRNSA-N 0 3 460.555 4.858 40 0 JJABHN COc1cccc(CNCCSc2nnnn2-c2ccccc2)c1OCc1ccc(Cl)cc1 ZINC000022107791 555874558 /nfs/dbraw/zinc/87/45/58/555874558.db2.gz OFOADLNITJQZMX-UHFFFAOYSA-N 0 3 482.009 4.785 40 0 JJABHN COc1cc(CNCCSc2nnnn2-c2ccccc2)cc(Cl)c1OCc1ccccc1 ZINC000022107934 555874676 /nfs/dbraw/zinc/87/46/76/555874676.db2.gz UWQNJNJVXLXJNB-UHFFFAOYSA-N 0 3 482.009 4.785 40 0 JJABHN COc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OCc1cccc(Cl)c1 ZINC000022108069 555875040 /nfs/dbraw/zinc/87/50/40/555875040.db2.gz LARFNWQQBPVMIF-UHFFFAOYSA-N 0 3 482.009 4.785 40 0 JJABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(OC)c(OC)c4)[C@@H]3C2=O)cc1 ZINC000018141846 556293310 /nfs/dbraw/zinc/29/33/10/556293310.db2.gz UCAUEEWOGIPRCQ-GSDHBNRESA-N 0 3 488.540 4.544 40 0 JJABHN COc1cc([C@@H]2c3cc4c(cc3O[C@H](NCc3ccccc3)[C@@H]2C)OCO4)cc(OC)c1OC ZINC000061887378 563209657 /nfs/dbraw/zinc/20/96/57/563209657.db2.gz CUKBCVYSDUVKMO-BHLWPZGCSA-N 0 3 463.530 4.717 40 0 JJABHN COc1cc([C@@H]2c3cc4c(cc3O[C@H](NCc3ccccc3)[C@H]2C)OCO4)cc(OC)c1OC ZINC000061887379 563209682 /nfs/dbraw/zinc/20/96/82/563209682.db2.gz CUKBCVYSDUVKMO-FQICASNESA-N 0 3 463.530 4.717 40 0 JJABHN COc1cccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccc(Br)c4)[C@@H]3C2=O)c1 ZINC000095481300 569724716 /nfs/dbraw/zinc/72/47/16/569724716.db2.gz QKZMJQOZAPPNGO-BDTNDASRSA-N 0 3 479.330 4.509 40 0 JJABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4OC)[C@H]3C2=O)cc1 ZINC000095483647 569725183 /nfs/dbraw/zinc/72/51/83/569725183.db2.gz QJBDARGNEBVBEL-DSITVLBTSA-N 0 3 458.514 4.535 40 0 JJABHN COC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccc(Cl)cc3)[C@H](c3ccccc3)[C@H]2C1=O ZINC000100766563 569769342 /nfs/dbraw/zinc/76/93/42/569769342.db2.gz QRLPNUQHXAAXTP-NJYVYQBISA-N 0 3 496.972 4.856 40 0 JJABHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(Br)cc4)[C@H]3C2=O)cc1 ZINC000100859215 569772625 /nfs/dbraw/zinc/77/26/25/569772625.db2.gz KVVBYYXTADNERO-VSKRKVRLSA-N 0 3 479.330 4.509 40 0 JJABHN COc1cccc([C@H]2[C@@H]3C(=O)N(c4cccc(Br)c4)C(=O)C3ON2c2ccccc2)c1 ZINC000100933778 569776449 /nfs/dbraw/zinc/77/64/49/569776449.db2.gz DTCMDRMUZCKVQO-FKBYEOEOSA-N 0 3 479.330 4.509 40 0 JJABHN COc1cccc([C@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2ccccc2)c1 ZINC000101024518 569779780 /nfs/dbraw/zinc/77/97/80/569779780.db2.gz ODNYNGYVSPLJMG-ZNZIZOMTSA-N 0 3 450.494 4.900 40 0 JJABHN COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)C3ON2c2ccccc2)cc1Br ZINC000101241074 569787902 /nfs/dbraw/zinc/78/79/02/569787902.db2.gz KCPNSCLXHOLDPK-FKBYEOEOSA-N 0 3 479.330 4.509 40 0 JJABHN COc1cccc([C@H]2[C@@H]3C(=O)N(c4ccc5ccccc5c4)C(=O)C3ON2c2ccccc2)c1 ZINC000102729548 569818003 /nfs/dbraw/zinc/81/80/03/569818003.db2.gz ICACOPHHXSRWJD-KKUQBAQOSA-N 0 3 450.494 4.900 40 0 JJABHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(F)c(Br)c3)[C@@H]2C(=O)N1c1ccccc1F ZINC000102760210 569821747 /nfs/dbraw/zinc/82/17/47/569821747.db2.gz IQVSGJGTBVUQAH-HBMCJLEFSA-N 0 3 485.284 4.778 40 0 JJABHN COc1ccc(-c2ccc3c(N)c(C(=O)NC4CCN(Cc5ccccc5)CC4)sc3n2)cc1 ZINC000139055419 569866907 /nfs/dbraw/zinc/86/69/07/569866907.db2.gz JQASGXRZFPEXJO-UHFFFAOYSA-N 0 3 472.614 4.949 40 0 JJABHN Cc1c(C)n(-c2cccc(Cl)c2)c(C)c1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CCN(C)C ZINC000223255887 569905075 /nfs/dbraw/zinc/90/50/75/569905075.db2.gz IHGZBZBVLPAKSG-RPWUZVMVSA-N 0 3 468.070 4.985 40 0 JJABHN CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(F)cc2Br)o1 ZINC000223286936 569906254 /nfs/dbraw/zinc/90/62/54/569906254.db2.gz WRCNJGFPPQFITF-RTWAWAEBSA-N 0 3 489.414 4.777 40 0 JJABHN S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccncc2)N1CCCNc1ccccc1 ZINC000225037106 569970936 /nfs/dbraw/zinc/97/09/36/569970936.db2.gz XOWMUWPXAFIQHP-DQEYMECFSA-N 0 3 454.603 4.742 40 0 JJABHN CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccncc1 ZINC000225543727 570004279 /nfs/dbraw/zinc/00/42/79/570004279.db2.gz FZWVLLGYAKERQX-KAYWLYCHSA-N 0 3 496.640 4.831 40 0 JJABHN Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)c1 ZINC000225643005 570011815 /nfs/dbraw/zinc/01/18/15/570011815.db2.gz HLWSKZHGWYOUHW-IZZNHLLZSA-N 0 3 482.613 4.577 40 0 JJABHN O=C(NCCN1CCCCCC1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000408704878 570024256 /nfs/dbraw/zinc/02/42/56/570024256.db2.gz UYNNRXICPHJKKQ-VWLOTQADSA-N 0 3 472.054 4.720 40 0 JJABHN O=C(NCCSc1nc(-c2ccccc2)n[nH]1)[C@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1 ZINC000225907045 570027037 /nfs/dbraw/zinc/02/70/37/570027037.db2.gz FFXCHIHBJZLTDQ-SFHVURJKSA-N 0 3 490.460 4.899 40 0 JJABHN O=C(NCCSc1nc(-c2ccccc2)n[nH]1)[C@H]1CCCN(Cc2c(Cl)cccc2Cl)C1 ZINC000225910082 570027255 /nfs/dbraw/zinc/02/72/55/570027255.db2.gz FMWYIUJSLRGDKA-KRWDZBQOSA-N 0 3 490.460 4.899 40 0 JJABHN Cc1ccc([C@@H]2C[N@H+](Cc3ccccc3)C[C@H]2c2cc(=O)[n-]c(NCCCc3ccccn3)n2)o1 ZINC000247942357 570071345 /nfs/dbraw/zinc/07/13/45/570071345.db2.gz VGIJWLHFZNLOAY-DNQXCXABSA-N 0 3 469.589 4.907 40 0 JJABHN Cc1ccc([C@@H]2C[N@@H+](Cc3ccccc3)C[C@H]2c2cc(=O)[n-]c(NCCCc3ccccn3)n2)o1 ZINC000247942357 570071346 /nfs/dbraw/zinc/07/13/46/570071346.db2.gz VGIJWLHFZNLOAY-DNQXCXABSA-N 0 3 469.589 4.907 40 0 JJABHN Cc1cc(C(=O)N(C)C)nc(C2(C)CCN(Cc3ccccc3OCc3ccccc3)CC2)n1 ZINC000257201963 570108336 /nfs/dbraw/zinc/10/83/36/570108336.db2.gz AJVDZHZFURDEID-UHFFFAOYSA-N 0 3 458.606 4.620 40 0 JJABHN CCCc1ccc(OCc2ccccc2)c(CN2CCC3(CC2)C[C@H](N(C)C(C)=O)[C@@](C)(O)CO3)c1 ZINC000257211795 570111585 /nfs/dbraw/zinc/11/15/85/570111585.db2.gz CALAKYMPTKBXHU-VMPREFPWSA-N 0 3 494.676 4.571 40 0 JJABHN CN1CCC(Cc2cccc(F)c2)(C(=O)N2CCOC[C@@H](Cc3ccc4ccoc4c3)C2)CC1 ZINC000257216548 570113091 /nfs/dbraw/zinc/11/30/91/570113091.db2.gz CUZMUUUSSPRAGG-QHCPKHFHSA-N 0 3 464.581 4.544 40 0 JJABHN Cc1noc(C)c1COc1ccc(CN(C)C[C@H](O)Cn2c3ccccc3nc2C(F)(F)F)cc1 ZINC000257226044 570115990 /nfs/dbraw/zinc/11/59/90/570115990.db2.gz FIXGERZGUYYKJN-IBGZPJMESA-N 0 3 488.510 4.732 40 0 JJABHN COc1cc(CN2CCC[C@@](COc3ccccc3F)(OC)CC2)ccc1OCCn1cccn1 ZINC000257240072 570120228 /nfs/dbraw/zinc/12/02/28/570120228.db2.gz HRXXGWMLHXJJPJ-HHHXNRCGSA-N 0 3 483.584 4.560 40 0 JJABHN COc1ccccc1Cc1cc(C(=O)N2CCCC[C@@H]2c2nc(C)cc3cnc(C)n32)ccn1 ZINC000257242870 570120873 /nfs/dbraw/zinc/12/08/73/570120873.db2.gz IENTUTLTUZBYGQ-XMMPIXPASA-N 0 3 455.562 4.708 40 0 JJABHN CN1CCC(Cc2ccccc2F)(C(=O)N2CCOC[C@H](Cc3cccc4occc43)C2)CC1 ZINC000257252339 570123822 /nfs/dbraw/zinc/12/38/22/570123822.db2.gz JUKJIIAKUMWARK-OAQYLSRUSA-N 0 3 464.581 4.544 40 0 JJABHN CN1CCC(Cc2ccccc2F)(C(=O)N2CCOC[C@@H](Cc3cccc4occc43)C2)CC1 ZINC000257252338 570123834 /nfs/dbraw/zinc/12/38/34/570123834.db2.gz JUKJIIAKUMWARK-NRFANRHFSA-N 0 3 464.581 4.544 40 0 JJABHN COc1cc(CN2CCC(COc3cccc(Cl)c3)(OC)CC2)ccc1OCCn1ccnc1 ZINC000257268654 570129169 /nfs/dbraw/zinc/12/91/69/570129169.db2.gz MMPDCJHYBGATMD-UHFFFAOYSA-N 0 3 486.012 4.684 40 0 JJABHN COc1ccccc1[C@@H]1CN(Cc2cccc(OCc3ccccn3)c2)C[C@]12CCCCC(=O)N2 ZINC000257285662 570134359 /nfs/dbraw/zinc/13/43/59/570134359.db2.gz PIEAWQMWILUGPV-LITSAYRRSA-N 0 3 471.601 4.698 40 0 JJABHN CN1CCC(Cc2ccccc2F)(C(=O)N2CCOC[C@@H](Cc3ccc4ccoc4c3)C2)CC1 ZINC000257287606 570134898 /nfs/dbraw/zinc/13/48/98/570134898.db2.gz PQRCHCVIAVREQR-QFIPXVFZSA-N 0 3 464.581 4.544 40 0 JJABHN Cc1cc(C(=O)N2CCC[C@H](Cc3ccc4ccoc4c3)CC2)nc(C2(C)CCN(C)CC2)n1 ZINC000257289119 570135272 /nfs/dbraw/zinc/13/52/72/570135272.db2.gz PXASYZONTYOHMI-NRFANRHFSA-N 0 3 460.622 5.000 40 0 JJABHN C[C@]12C[C@@H](Cc3ccccc3)N(CC(=O)NC(c3ccccc3)c3ccccc3)[C@H]1CCCC(=O)N2 ZINC000257292265 570136267 /nfs/dbraw/zinc/13/62/67/570136267.db2.gz QKSMIJKGWDUGPW-UFRMOSHKSA-N 0 3 481.640 4.637 40 0 JJABHN Cc1ccc(CN2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)s1 ZINC000257300249 570138537 /nfs/dbraw/zinc/13/85/37/570138537.db2.gz RTPYMZQTBUONCZ-RUZDIDTESA-N 0 3 477.070 4.928 40 0 JJABHN Cc1ccccc1CN(CCc1c[nH]c2ccccc12)[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1O ZINC000257301602 570138908 /nfs/dbraw/zinc/13/89/08/570138908.db2.gz RZCFKQGOTBCWSX-VMPREFPWSA-N 0 3 483.612 4.903 40 0 JJABHN CC(C)[C@@H]1C[C@@]2(CO[C@H]1c1ccccc1)CN(C(=O)c1ccc(OCCN3CCCC3)cc1)CCO2 ZINC000257307671 570140712 /nfs/dbraw/zinc/14/07/12/570140712.db2.gz SZTKUEWXCALZLA-XEVVZDEMSA-N 0 3 492.660 4.806 40 0 JJABHN CN(CC(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)C1)C1CCCC1 ZINC000257311439 570141837 /nfs/dbraw/zinc/14/18/37/570141837.db2.gz UJLUBVGLPMZMCN-HHHXNRCGSA-N 0 3 490.088 4.605 40 0 JJABHN CN1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)c1cccc(CN2CCCC2=O)c1 ZINC000257326586 570146499 /nfs/dbraw/zinc/14/64/99/570146499.db2.gz WXTLZCJEQFILLK-TXSDBGRSSA-N 0 3 471.645 4.508 40 0 JJABHN CN(CCc1ccccc1)[C@H]1[C@H](O)[C@@H](Oc2cccc(C(F)(F)F)c2)C[C@@H]1NC(=O)OC(C)(C)C ZINC000257328993 570147175 /nfs/dbraw/zinc/14/71/75/570147175.db2.gz XHYILFQYBFUMSA-MYDTUXCISA-N 0 3 494.554 4.654 40 0 JJABHN CN(C)CCOc1cccc(C(=O)N2CCC[C@@H]2c2ccnc(-c3cccc(Cl)c3)n2)c1 ZINC000257328963 570147196 /nfs/dbraw/zinc/14/71/96/570147196.db2.gz XHUUJOCVVHALHU-HSZRJFAPSA-N 0 3 450.970 4.715 40 0 JJABHN O=C(C1CCN(Cc2ccncc2)CC1)N1CCC[C@@H]1c1ccnc(-c2cccc(Cl)c2)n1 ZINC000257330222 570147715 /nfs/dbraw/zinc/14/77/15/570147715.db2.gz XNLYUEPZTSZXNH-XMMPIXPASA-N 0 3 461.997 4.768 40 0 JJABHN Cc1cc(C[C@H]2CCC[C@@H]3CN(CC(=O)Nc4ccc(Oc5cccnc5)cc4)C[C@@H]32)ncn1 ZINC000257344275 570151758 /nfs/dbraw/zinc/15/17/58/570151758.db2.gz ZWJKSEOBMBWPRR-IPVFLDMMSA-N 0 3 457.578 4.502 40 0 JJABHN Cc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)c(C)n1-c1ccncc1 ZINC000409235126 570179408 /nfs/dbraw/zinc/17/94/08/570179408.db2.gz AYVOLWZCNHUXJB-UDWIEESQSA-N 0 3 466.950 4.818 40 0 JJABHN CN(C)CCNc1nc(Nc2ccc(Cl)cc2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329062885 570183411 /nfs/dbraw/zinc/18/34/11/570183411.db2.gz WZWQCEOSIYRABI-UHFFFAOYSA-N 0 3 451.880 5.413 40 0 JJABHN Cc1ccc2cc(CN(CCN3CCCC3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2c1C ZINC000001371130 194105235 /nfs/dbraw/zinc/10/52/35/194105235.db2.gz KSOAFOKJVRAQTF-UHFFFAOYSA-N 0 3 452.986 4.928 40 0 JJABHN CCOc1ccc(NC(=S)N(Cc2cc3ccc(C)cc3[nH]c2=O)C[C@H]2CCCN2CC)cc1 ZINC000012635503 195067029 /nfs/dbraw/zinc/06/70/29/195067029.db2.gz ZOAHGMPJFSYMJD-HSZRJFAPSA-N 0 3 478.662 4.919 40 0 JJABHN CCc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=O)Nc3ccccc3Cl)cc2c1 ZINC000012707183 195093123 /nfs/dbraw/zinc/09/31/23/195093123.db2.gz PVCGYJILTBQQIW-UHFFFAOYSA-N 0 3 452.986 4.874 40 0 JJABHN CCN1CCC[C@H]1CN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Nc1cccc(Cl)c1 ZINC000012707782 195093154 /nfs/dbraw/zinc/09/31/54/195093154.db2.gz JCQCMAIMUIQNOV-NRFANRHFSA-N 0 3 468.985 4.709 40 0 JJABHN CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCN3CC)C(=O)Nc3ccc(F)cc3)cc2c1 ZINC000012708946 195093953 /nfs/dbraw/zinc/09/39/53/195093953.db2.gz YNVPXPDQOYKASO-JOCHJYFZSA-N 0 3 466.557 4.584 40 0 JJABHN COc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(CNCc4ccc(C)cc4)cc23)cc1 ZINC000057720883 195358436 /nfs/dbraw/zinc/35/84/36/195358436.db2.gz GXAFHBZHUNGWAI-UHFFFAOYSA-N 0 3 450.542 4.988 40 0 JJABHN COc1cccc(CNc2nc([C@H]3C[N@H+](Cc4ccccc4)C[C@@H]3c3ccc(C)o3)cc(=O)[n-]2)c1 ZINC000057773507 195359719 /nfs/dbraw/zinc/35/97/19/195359719.db2.gz ZVLBSDXVCASQTD-ZEQRLZLVSA-N 0 3 470.573 4.675 40 0 JJABHN COc1cccc(CNc2nc([C@H]3C[N@@H+](Cc4ccccc4)C[C@@H]3c3ccc(C)o3)cc(=O)[n-]2)c1 ZINC000057773507 195359721 /nfs/dbraw/zinc/35/97/21/195359721.db2.gz ZVLBSDXVCASQTD-ZEQRLZLVSA-N 0 3 470.573 4.675 40 0 JJABHN COc1ccc(CN2CCC[C@H]([C@H](NC(=O)c3cccc(F)c3)c3ccccn3)C2)cc1OC ZINC000057774382 195359753 /nfs/dbraw/zinc/35/97/53/195359753.db2.gz QMCWWSIWHWTGHS-LVXARBLLSA-N 0 3 463.553 4.621 40 0 JJABHN CCc1cc(C(F)(F)F)n2nc([C@@H]3CCN(Cc4ccc(Oc5ncccn5)cc4)C3)cc2n1 ZINC000057774655 195360176 /nfs/dbraw/zinc/36/01/76/195360176.db2.gz XKXNSAKKDMFUMS-QGZVFWFLSA-N 0 3 468.483 4.882 40 0 JJABHN COc1ccc(CN(C(=O)/C=C/c2cccs2)C2(C(=O)Nc3ccccc3)CCN(C)CC2)cc1 ZINC000016756562 523987571 /nfs/dbraw/zinc/98/75/71/523987571.db2.gz XYGSWDDUULQSBO-CCEZHUSRSA-N 0 3 489.641 4.902 40 0 JJABHN CC(=O)c1cccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccc(Br)c4)[C@@H]3C2=O)c1 ZINC000096297338 534889657 /nfs/dbraw/zinc/88/96/57/534889657.db2.gz HNZPIYWRPAOGKF-VABKMULXSA-N 0 3 491.341 4.703 40 0 JJABHN CCOc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=S)Nc3cccc(C)c3C)cc2c1 ZINC000000928169 553865963 /nfs/dbraw/zinc/86/59/63/553865963.db2.gz WBBYKTCMTJVGGI-UHFFFAOYSA-N 0 3 478.662 4.838 40 0 JJABHN COC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccc(Cl)cc3)[C@H](c3ccccc3)[C@@H]2C1=O ZINC000008741620 554644030 /nfs/dbraw/zinc/64/40/30/554644030.db2.gz QRLPNUQHXAAXTP-HBMCJLEFSA-N 0 3 496.972 4.856 40 0 JJABHN Cc1ccc(CN2CCC(C(=O)Nc3ccccc3C(=O)NCCc3ccccc3)CC2)cc1 ZINC000009063140 554880692 /nfs/dbraw/zinc/88/06/92/554880692.db2.gz AIYPFMDTZSBCOC-UHFFFAOYSA-N 0 3 455.602 4.818 40 0 JJABHN Cc1cccc([N-]S(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccc(F)cc4)CC3)cc2)c1 ZINC000009063609 554881363 /nfs/dbraw/zinc/88/13/63/554881363.db2.gz PQQFDBDGRKNMFG-UHFFFAOYSA-N 0 3 481.593 4.786 40 0 JJABHN COc1cc(OC)cc(-c2cc3nc4c(c(NC5CCN(Cc6ccccc6)CC5)n3n2)CCC4)c1 ZINC000013562666 555497347 /nfs/dbraw/zinc/49/73/47/555497347.db2.gz XFXQEXNPGQAGRL-UHFFFAOYSA-N 0 3 483.616 4.979 40 0 JJABHN COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCCCC4)cc3)cc2)cc1 ZINC000010367037 555698208 /nfs/dbraw/zinc/69/82/08/555698208.db2.gz DDUXABXITSBAJW-UHFFFAOYSA-N 0 3 479.602 4.734 40 0 JJABHN COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 ZINC000014277168 555785510 /nfs/dbraw/zinc/78/55/10/555785510.db2.gz HZHOBOVQZYSKJU-UHFFFAOYSA-N 0 3 495.048 4.798 40 0 JJABHN COc1cc(CN[C@@H](C)[C@H](O)c2ccccc2)cc(Br)c1OCc1cccnc1 ZINC000022107364 555874329 /nfs/dbraw/zinc/87/43/29/555874329.db2.gz RUHSCLXWFNNDHU-AOMKIAJQSA-N 0 3 457.368 4.643 40 0 JJABHN Fc1ccc(COc2ccc(Cl)cc2CNCCSc2nnnn2-c2ccccc2)cc1 ZINC000022107981 555874975 /nfs/dbraw/zinc/87/49/75/555874975.db2.gz JMHICNAUWBTTGQ-UHFFFAOYSA-N 0 3 469.973 4.916 40 0 JJABHN O[C@@H](COCc1ccc(Cl)cc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000023288674 556037975 /nfs/dbraw/zinc/03/79/75/556037975.db2.gz KXWVHWYVHQLTNT-AREMUKBSSA-N 0 3 451.010 4.625 40 0 JJABHN COc1ccc(NC(=O)OC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccccc3OC)nn2C)cc1 ZINC000012602834 556090933 /nfs/dbraw/zinc/09/09/33/556090933.db2.gz VOHRYEKMIGUKHW-NOXFTYBFSA-N 0 3 476.577 4.531 40 0 biogenic,in-vitro JJABHN COc1ccc(Br)cc1[C@H]1[C@@H]2C(=O)N(c3ccccc3F)C(=O)C2ON1c1ccccc1 ZINC000017995565 556275156 /nfs/dbraw/zinc/27/51/56/556275156.db2.gz MOLRWMHDRADDEH-FKBYEOEOSA-N 0 3 497.320 4.648 40 0 JJABHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@@H](c4ccccc4)[C@H]3C2=O)cc1 ZINC000096178812 569737034 /nfs/dbraw/zinc/73/70/34/569737034.db2.gz XCAQZBSZLIKKDG-VJBWXMMDSA-N 0 3 476.916 4.568 40 0 JJABHN COc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2ccccc2)cc1 ZINC000100123864 569753278 /nfs/dbraw/zinc/75/32/78/569753278.db2.gz QZXIZLNPZVLRRS-GSDHBNRESA-N 0 3 450.494 4.900 40 0 JJABHN CCOC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccccc3)[C@H]2C1=O ZINC000100766243 569769248 /nfs/dbraw/zinc/76/92/48/569769248.db2.gz LWPNXNWVCGBEOG-FSSWDIPSSA-N 0 3 476.554 4.593 40 0 JJABHN CCOC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccc(C)cc3)[C@@H]2C1=O ZINC000100766353 569769270 /nfs/dbraw/zinc/76/92/70/569769270.db2.gz NYMXESZBJXQADW-ZRBLBEILSA-N 0 3 490.581 4.901 40 0 JJABHN COC(=O)c1c2c(sc1N1C(=O)C3ON(c4ccccc4)[C@H](c4cccs4)[C@H]3C1=O)CCCC2 ZINC000100865922 569772905 /nfs/dbraw/zinc/77/29/05/569772905.db2.gz ZLKSTWHCZXRWLO-NJYVYQBISA-N 0 3 494.594 4.526 40 0 JJABHN CCCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(O)cc4)[C@H]3C2=O)cc1 ZINC000101029487 569779984 /nfs/dbraw/zinc/77/99/84/569779984.db2.gz DDAVAODKVWGTQY-DSITVLBTSA-N 0 3 458.514 4.622 40 0 JJABHN COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)ccc1O ZINC000101034843 569780171 /nfs/dbraw/zinc/78/01/71/569780171.db2.gz FXRVZIUSXVMWPB-FKBYEOEOSA-N 0 3 485.323 4.759 40 0 JJABHN COc1ccc(OC)c([C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)C3ON2c2ccccc2)c1 ZINC000101165208 569785409 /nfs/dbraw/zinc/78/54/09/569785409.db2.gz GAZHQWQMDQVGHO-SGNDLWITSA-N 0 3 478.932 4.717 40 0 JJABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(OCC)cc4)[C@H]3C2=O)cc1 ZINC000101195196 569786760 /nfs/dbraw/zinc/78/67/60/569786760.db2.gz RSUPTSRMDPGAAO-CYXNTTPDSA-N 0 3 472.541 4.925 40 0 JJABHN CCCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(OCC)cc4)[C@@H]3C2=O)cc1 ZINC000101195194 569786836 /nfs/dbraw/zinc/78/68/36/569786836.db2.gz RSUPTSRMDPGAAO-GSDHBNRESA-N 0 3 472.541 4.925 40 0 JJABHN COc1cccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4c(F)cccc4Cl)[C@@H]3C2=O)c1 ZINC000101249453 569788062 /nfs/dbraw/zinc/78/80/62/569788062.db2.gz GTHLNEAZSXTCLN-BDTNDASRSA-N 0 3 452.869 4.539 40 0 JJABHN CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)c(Cl)c1 ZINC000038753873 569806693 /nfs/dbraw/zinc/80/66/93/569806693.db2.gz FOSORTMWKCWIHT-IBGZPJMESA-N 0 3 464.031 4.525 40 0 JJABHN CC[C@H]1CCCC[N@H+]1CCCNC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)c(Cl)c1 ZINC000038753873 569806695 /nfs/dbraw/zinc/80/66/95/569806695.db2.gz FOSORTMWKCWIHT-IBGZPJMESA-N 0 3 464.031 4.525 40 0 JJABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(F)c4)C(=O)C3ON2c2ccc(OC)cc2)cc1 ZINC000102698420 569816086 /nfs/dbraw/zinc/81/60/86/569816086.db2.gz XGWGFGYXGUMXJS-XPWALMASSA-N 0 3 482.895 4.547 40 0 JJABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)C3ON2c2ccc(OC)cc2)cc1 ZINC000102698717 569816168 /nfs/dbraw/zinc/81/61/68/569816168.db2.gz WBODFGCOJUDTNL-TZRRMPRUSA-N 0 3 478.932 4.717 40 0 JJABHN COc1cc([C@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2ccccc2)ccc1O ZINC000102739051 569818903 /nfs/dbraw/zinc/81/89/03/569818903.db2.gz BWJOUYSEFHXRDJ-UODIDJSMSA-N 0 3 466.493 4.605 40 0 JJABHN COc1cc([C@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2ccccc2)ccc1O ZINC000102739055 569818948 /nfs/dbraw/zinc/81/89/48/569818948.db2.gz BWJOUYSEFHXRDJ-KKUQBAQOSA-N 0 3 466.493 4.605 40 0 JJABHN COc1ccc(Br)cc1[C@H]1[C@H]2C(=O)N(c3ccccc3C)C(=O)C2ON1c1ccccc1 ZINC000102759030 569821451 /nfs/dbraw/zinc/82/14/51/569821451.db2.gz AIBHKCYLLCQTEJ-XPWALMASSA-N 0 3 493.357 4.817 40 0 JJABHN CCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)C3ON2c2ccccc2)cc1OC ZINC000102761064 569822038 /nfs/dbraw/zinc/82/20/38/569822038.db2.gz PRCFAYVJKTVJGO-DSNGMDLFSA-N 0 3 476.504 4.674 40 0 JJABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)C3ON2c2ccccc2)cc1Br ZINC000102764162 569822661 /nfs/dbraw/zinc/82/26/61/569822661.db2.gz BVVWUAPNOGNLQI-XPWALMASSA-N 0 3 493.357 4.817 40 0 JJABHN Cc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCN(C)C)o2)c(Br)c1 ZINC000223286684 569906239 /nfs/dbraw/zinc/90/62/39/569906239.db2.gz HOBKYQIBWORPCX-YADHBBJMSA-N 0 3 485.451 4.947 40 0 JJABHN Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)cc1 ZINC000225565946 570006153 /nfs/dbraw/zinc/00/61/53/570006153.db2.gz QKIIEHFQUXNBFZ-FTJBHMTQSA-N 0 3 482.613 4.577 40 0 JJABHN O=C(NCCN1CCCCCC1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000408704877 570024226 /nfs/dbraw/zinc/02/42/26/570024226.db2.gz UYNNRXICPHJKKQ-RUZDIDTESA-N 0 3 472.054 4.720 40 0 JJABHN Cc1cc2c(cc1CN1CCCC[C@H]1C[C@@H](NC(=O)CC(C)(C)C)c1ccccn1)n(C)c(=O)n2C ZINC000230035999 570043782 /nfs/dbraw/zinc/04/37/82/570043782.db2.gz WCFJJQUTKUHDBS-LADGPHEKSA-N 0 3 491.680 4.619 40 0 JJABHN COc1ccccc1Oc1cncc([C@@H]2CCCN(C(=O)c3ccccc3CN3CCCC3)C2)n1 ZINC000257199669 570107573 /nfs/dbraw/zinc/10/75/73/570107573.db2.gz AAKKLYXOKMDGEY-JOCHJYFZSA-N 0 3 472.589 4.893 40 0 JJABHN COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCCN3CCCC[C@@H]3C)CCOCC2)c1 ZINC000257217784 570113492 /nfs/dbraw/zinc/11/34/92/570113492.db2.gz DAPBQWOUNUPFDN-NRFANRHFSA-N 0 3 468.613 4.831 40 0 JJABHN Nc1ncc(-c2ccc(F)cc2)c([C@H]2CCCCN2C(=O)c2ccccc2CN2CCCC2)n1 ZINC000257221844 570114583 /nfs/dbraw/zinc/11/45/83/570114583.db2.gz DQTZDASJQTXFAP-XMMPIXPASA-N 0 3 459.569 4.828 40 0 JJABHN COc1ccc(F)cc1-c1ccc(C[C@]2(C(=O)NCCN3CCCC[C@H]3C)CCCO2)cc1 ZINC000257233680 570118192 /nfs/dbraw/zinc/11/81/92/570118192.db2.gz GQFDKSINCHNWFK-HRFSGMKKSA-N 0 3 454.586 4.584 40 0 JJABHN COc1cc(CN2CCC[C@](COc3ccccc3F)(OC)CC2)ccc1OCCn1cccn1 ZINC000257240073 570120293 /nfs/dbraw/zinc/12/02/93/570120293.db2.gz HRXXGWMLHXJJPJ-MHZLTWQESA-N 0 3 483.584 4.560 40 0 JJABHN O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccccc2)Cc2cccc3[nH]ccc32)C1 ZINC000257247469 570122317 /nfs/dbraw/zinc/12/23/17/570122317.db2.gz IZDCANHBJCIKCM-KAYWLYCHSA-N 0 3 455.558 4.552 40 0 JJABHN COc1ccc(Oc2cc(C)nc([C@@H]3CCN(C(=O)c4ccccc4CN4CCCC4)C3)n2)cc1 ZINC000257279442 570132614 /nfs/dbraw/zinc/13/26/14/570132614.db2.gz OGRNBKCFZUPTMF-JOCHJYFZSA-N 0 3 472.589 4.811 40 0 JJABHN CN(C)CCOc1cccc2c1OC(C)(C)[C@@H]1C[C@@H]3CN(C(=O)OC(C)(C)C)CC[C@H]3O[C@@H]21 ZINC000257290959 570135816 /nfs/dbraw/zinc/13/58/16/570135816.db2.gz QFARIBZKBHYJNZ-RQGSJKACSA-N 0 3 460.615 4.501 40 0 JJABHN Cc1ccccc1CN(C)[C@H]1[C@H](O)[C@@H](Oc2cccc(C(F)(F)F)c2)C[C@@H]1NC(=O)OC(C)(C)C ZINC000257310640 570141547 /nfs/dbraw/zinc/14/15/47/570141547.db2.gz UFYFNAUIKJSKBE-MYDTUXCISA-N 0 3 494.554 4.920 40 0 JJABHN Cc1ccc(NC(=O)c2cccc([C@@H]3CCCN3C(=O)c3ccc(CN4CCCC4)cc3)n2)nc1 ZINC000257315168 570143051 /nfs/dbraw/zinc/14/30/51/570143051.db2.gz VAEYVGQXILCQTN-VWLOTQADSA-N 0 3 469.589 4.610 40 0 JJABHN C[C@]12CCN(C(=O)c3ccccc3CN3CCCC3)[C@H]1CCCCC(=O)N2Cc1ccccc1 ZINC000257330845 570147818 /nfs/dbraw/zinc/14/78/18/570147818.db2.gz XQGZQYOQVCWPDG-WNJJXGMVSA-N 0 3 459.634 4.858 40 0 JJABHN CC(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(Cc3ccccc3OCc3cccnc3)CC[C@H]21 ZINC000257331484 570147941 /nfs/dbraw/zinc/14/79/41/570147941.db2.gz XTBBFDDRIZMPFM-ZONZVBGPSA-N 0 3 459.565 4.636 40 0 JJABHN CN1C(=O)C2(C[C@H]1Cc1cccc(F)c1)CCN(Cc1ccccc1OCc1ccccn1)CC2 ZINC000257332009 570148136 /nfs/dbraw/zinc/14/81/36/570148136.db2.gz XVIUTGHYEYUPIZ-AREMUKBSSA-N 0 3 473.592 4.855 40 0 JJABHN CN1CCC(Cc2ccc(F)cc2)(C(=O)N2CCOC[C@@H](Cc3cccc4occc43)C2)CC1 ZINC000257334025 570148687 /nfs/dbraw/zinc/14/86/87/570148687.db2.gz YEEWUIHVXAXEQW-QFIPXVFZSA-N 0 3 464.581 4.544 40 0 JJABHN COc1ccc([N-]c2nc(-c3ccc(OC)cc3)[n+](CS(=O)(=O)c3ccc(C)cc3)s2)cc1 ZINC000001299381 194082402 /nfs/dbraw/zinc/08/24/02/194082402.db2.gz QRRFAICQCONDPW-UHFFFAOYSA-O 0 3 482.607 4.598 40 0 JJABHN Cc1cc(C)c2[nH]c(=O)c(CN(CCN3CCCC3)C(=O)Nc3cccc(Cl)c3)cc2c1 ZINC000001371594 194105943 /nfs/dbraw/zinc/10/59/43/194105943.db2.gz YOKSKIDMYRSXIQ-UHFFFAOYSA-N 0 3 452.986 4.928 40 0 JJABHN COC(=O)C(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000001620617 194129452 /nfs/dbraw/zinc/12/94/52/194129452.db2.gz GZJNZEIEHIZICR-NSHDSACASA-N 0 3 492.142 4.626 40 0 JJABHN CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1cccc(OC)c1 ZINC000012635643 195067314 /nfs/dbraw/zinc/06/73/14/195067314.db2.gz LLJJVIIYTKJCDV-HSZRJFAPSA-N 0 3 478.662 4.837 40 0 JJABHN CCOc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=S)Nc3ccccc3OCC)cc2c1 ZINC000012833583 195151125 /nfs/dbraw/zinc/15/11/25/195151125.db2.gz WAGLMMIHAYYBIC-UHFFFAOYSA-N 0 3 494.661 4.620 40 0 JJABHN COc1ccc2[nH]cc(CCN3C(=O)C(CC(=O)Nc4ccccc4)n4c5ccccc5nc43)c2c1 ZINC000021005890 195266298 /nfs/dbraw/zinc/26/62/98/195266298.db2.gz TXYDDKQPHULTQJ-VWLOTQADSA-N 0 3 479.540 4.685 40 0 JJABHN CC(=O)Nc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(Cc4cc5ccccc5o4)C2)C3)cc1 ZINC000020503526 519708066 /nfs/dbraw/zinc/70/80/66/519708066.db2.gz LMLIHLWBAYQHCS-SIKLNZKXSA-N 0 3 453.542 4.839 40 0 biogenic,in-vitro JJABHN CC1=C[C@@H](CN2CCN(c3ncccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2)o1 ZINC000035442641 520881248 /nfs/dbraw/zinc/88/12/48/520881248.db2.gz IPWMPFZLADBYEF-SDHOMARFSA-N 0 3 472.637 4.746 40 0 biogenic,in-vitro JJABHN COc1cc(CNC[C@H](O)c2ccccc2)cc(Br)c1OCc1ccccc1F ZINC000016195844 522461404 /nfs/dbraw/zinc/46/14/04/522461404.db2.gz PTKJNAVPQJDTCP-NRFANRHFSA-N 0 3 460.343 4.999 40 0 JJABHN NS(=O)(=O)c1ccc(CCNCc2cc(Cl)ccc2OCc2ccc(Cl)cc2)cc1 ZINC000016401403 527312249 /nfs/dbraw/zinc/31/22/49/527312249.db2.gz AZVPAGLLJMSLQW-UHFFFAOYSA-N 0 3 465.402 4.552 40 0 JJABHN O=c1c(-c2ccccc2CN2CCOCC2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2cc3ccccc3o2)C1 ZINC000020503637 527449701 /nfs/dbraw/zinc/44/97/01/527449701.db2.gz ULVXLZRKUGACBZ-WIOPSUGQSA-N 0 3 495.623 4.713 40 0 biogenic,in-vitro JJABHN CCOc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=S)Nc3ccc(CC)cc3)cc2c1 ZINC000000928166 553865979 /nfs/dbraw/zinc/86/59/79/553865979.db2.gz TZONBCIUJWKHDC-UHFFFAOYSA-N 0 3 478.662 4.784 40 0 JJABHN Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccc(F)cc4)CC3)cc2)cc1 ZINC000009063617 554881379 /nfs/dbraw/zinc/88/13/79/554881379.db2.gz SIOCPYPWGFQFKS-UHFFFAOYSA-N 0 3 481.593 4.786 40 0 JJABHN CN1C(=O)C(S(=O)(=O)c2ccc(C(C)(C)C)cc2)[C@@H]2C[C@@]1(C)Oc1ccc(Br)cc12 ZINC000009407652 555169205 /nfs/dbraw/zinc/16/92/05/555169205.db2.gz GJGUHSKFYOUAOR-QMHWCDLVSA-N 0 3 492.435 4.643 40 0 JJABHN COc1ccc(N2OC3C(=O)N(c4cccc5ccccc54)C(=O)[C@@H]3[C@@H]2c2ccccc2)cc1 ZINC000013563595 555498746 /nfs/dbraw/zinc/49/87/46/555498746.db2.gz KKTSAQMJSJALQX-UODIDJSMSA-N 0 3 450.494 4.900 40 0 JJABHN Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCCC4)cc3)cc2)c(C)c1 ZINC000010314239 555679649 /nfs/dbraw/zinc/67/96/49/555679649.db2.gz HMMUHKHHMRHLJM-UHFFFAOYSA-N 0 3 463.603 4.952 40 0 JJABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2ccccc2C)cc1 ZINC000011859315 555838516 /nfs/dbraw/zinc/83/85/16/555838516.db2.gz KXBLFULCECQWAW-XPWALMASSA-N 0 3 493.357 4.817 40 0 JJABHN Brc1ccc(OCc2ccccc2)c(CNCCSc2nnnn2-c2ccccc2)c1 ZINC000022107869 555874656 /nfs/dbraw/zinc/87/46/56/555874656.db2.gz WAZFRQDIKWKMJE-UHFFFAOYSA-N 0 3 496.434 4.886 40 0 JJABHN COc1cccc(CNCCCSc2nnnn2-c2ccccc2)c1OCc1ccccc1F ZINC000022108859 555875614 /nfs/dbraw/zinc/87/56/14/555875614.db2.gz MNHCVUKWXWSAOU-UHFFFAOYSA-N 0 3 479.581 4.661 40 0 JJABHN O[C@H](COCc1ccc(Cl)cc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000023288676 556038030 /nfs/dbraw/zinc/03/80/30/556038030.db2.gz KXWVHWYVHQLTNT-SANMLTNESA-N 0 3 451.010 4.625 40 0 JJABHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccc(Cl)cc2)ccc1O ZINC000017746517 556265843 /nfs/dbraw/zinc/26/58/43/556265843.db2.gz DATOMUUNBYGINO-FSSWDIPSSA-N 0 3 485.323 4.759 40 0 JJABHN COc1cc([C@H]2[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2ccccc2)ccc1O ZINC000017953547 556272466 /nfs/dbraw/zinc/27/24/66/556272466.db2.gz BWJOUYSEFHXRDJ-GSDHBNRESA-N 0 3 466.493 4.605 40 0 JJABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)C3ON2c2ccccc2)cc1Br ZINC000018008621 556275838 /nfs/dbraw/zinc/27/58/38/556275838.db2.gz YRLAJCYNFMQPET-VJBWXMMDSA-N 0 3 493.357 4.817 40 0 JJABHN COc1ccc(OC)c([C@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2ccccc2)c1 ZINC000018098374 556287480 /nfs/dbraw/zinc/28/74/80/556287480.db2.gz PIXHGMNZUYLXTO-PVHODMMVSA-N 0 3 480.520 4.908 40 0 JJABHN CCOc1ccc([C@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)N(C)C)cc1 ZINC000028296065 556330331 /nfs/dbraw/zinc/33/03/31/556330331.db2.gz PITGJBGALGQCMP-FQEVSTJZSA-N 0 3 458.356 4.536 40 0 JJABHN CC(=O)N1CCN(C[C@@H]2C=C(C)[C@H](Cc3nnc(-c4ccc(C)cc4)o3)C[C@H]2C(C)C)CC1 ZINC000030883062 556386646 /nfs/dbraw/zinc/38/66/46/556386646.db2.gz IZYPLXJVXSJAOC-SDHOMARFSA-N 0 3 450.627 4.606 40 0 biogenic,in-vitro JJABHN Cc1ccc(C)c2[nH]c(=O)c(CN(CCN3CCCC3)C(=O)Nc3cccc(Cl)c3)cc12 ZINC000008586273 562940870 /nfs/dbraw/zinc/94/08/70/562940870.db2.gz BHOZGIVBPGYNJN-UHFFFAOYSA-N 0 3 452.986 4.928 40 0 JJABHN CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1cccc(OC)c1 ZINC000008685674 562952598 /nfs/dbraw/zinc/95/25/98/562952598.db2.gz NCVQNZMHUMBEIG-JOCHJYFZSA-N 0 3 464.635 4.528 40 0 JJABHN CCN1CCC[C@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1cccc(OC)c1 ZINC000008685675 562952616 /nfs/dbraw/zinc/95/26/16/562952616.db2.gz NCVQNZMHUMBEIG-QFIPXVFZSA-N 0 3 464.635 4.528 40 0 JJABHN COc1cc([C@H]2c3cc4c(cc3O[C@H](NCc3ccccc3)[C@H]2C)OCO4)cc(OC)c1OC ZINC000061887381 569609228 /nfs/dbraw/zinc/60/92/28/569609228.db2.gz CUKBCVYSDUVKMO-OWMKWSJFSA-N 0 3 463.530 4.717 40 0 JJABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000100722367 569767984 /nfs/dbraw/zinc/76/79/84/569767984.db2.gz IPPSRKGTQIMDNV-BHIFYINESA-N 0 3 479.330 4.509 40 0 JJABHN Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4Br)C(=O)C3ON2c2ccccc2)cc1 ZINC000101099611 569782522 /nfs/dbraw/zinc/78/25/22/569782522.db2.gz SLSDYWCIKPKNLR-FSSWDIPSSA-N 0 3 463.331 4.809 40 0 JJABHN CCOc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3cccc(Br)c3)[C@@H]2C1=O ZINC000101164319 569785302 /nfs/dbraw/zinc/78/53/02/569785302.db2.gz ILRRTUNBFQAYMI-ZRBLBEILSA-N 0 3 493.357 4.899 40 0 JJABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(F)c(Br)c4)[C@@H]3C2=O)cc1 ZINC000101180422 569786301 /nfs/dbraw/zinc/78/63/01/569786301.db2.gz AGYOFJYQOBMALH-BDTNDASRSA-N 0 3 481.321 4.948 40 0 JJABHN COc1cccc([C@H]2[C@H]3C(=O)N(c4cccc(Br)c4)C(=O)C3ON2c2ccccc2)c1 ZINC000102706552 569816563 /nfs/dbraw/zinc/81/65/63/569816563.db2.gz DTCMDRMUZCKVQO-BHIFYINESA-N 0 3 479.330 4.509 40 0 JJABHN COc1ccc(OC)c([C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4C)C([O-])=C3ON2c2ccccc2)c1 ZINC000102756755 569821229 /nfs/dbraw/zinc/82/12/29/569821229.db2.gz GAZHQWQMDQVGHO-TZRRMPRUSA-N 0 3 478.932 4.717 40 0 JJABHN COc1ccc(OC)c([C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)C3ON2c2ccccc2)c1 ZINC000102756755 569821230 /nfs/dbraw/zinc/82/12/30/569821230.db2.gz GAZHQWQMDQVGHO-TZRRMPRUSA-N 0 3 478.932 4.717 40 0 JJABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccccc2)cc1Br ZINC000102764035 569822649 /nfs/dbraw/zinc/82/26/49/569822649.db2.gz QIFYGGOSVKHCEK-BHIFYINESA-N 0 3 497.320 4.648 40 0 JJABHN Cc1nc2ccsc2c(Nc2n[nH]c3c2CN(C(=O)N[C@@H](CN(C)C)c2ccccc2)C3(C)C)n1 ZINC000222637955 569887534 /nfs/dbraw/zinc/88/75/34/569887534.db2.gz AYCPARAPKDAOEN-IBGZPJMESA-N 0 3 490.637 4.530 40 0 JJABHN Cc1c(C)n(-c2cccc(Cl)c2)c(C)c1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1CCN(C)C ZINC000223255834 569905073 /nfs/dbraw/zinc/90/50/73/569905073.db2.gz IHGZBZBVLPAKSG-DNQXCXABSA-N 0 3 468.070 4.985 40 0 JJABHN Cc1c(C)n(-c2cccc(Cl)c2)c(C)c1[C@H]1[C@H](c2ccccn2)NC(=S)N1CCN(C)C ZINC000223255991 569905103 /nfs/dbraw/zinc/90/51/03/569905103.db2.gz IHGZBZBVLPAKSG-ZEQRLZLVSA-N 0 3 468.070 4.985 40 0 JJABHN CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Br)cc2)o1 ZINC000223283676 569906057 /nfs/dbraw/zinc/90/60/57/569906057.db2.gz LGSNVOIYYCCRPI-RTWAWAEBSA-N 0 3 471.424 4.638 40 0 JJABHN Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)cc1 ZINC000223704182 569920532 /nfs/dbraw/zinc/92/05/32/569920532.db2.gz PHSGZFCFINILQR-BWAHOGKJSA-N 0 3 475.614 4.939 40 0 JJABHN CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)cc1OC ZINC000225179666 569980516 /nfs/dbraw/zinc/98/05/16/569980516.db2.gz KERHBMQXHLNYHE-UIOOFZCWSA-N 0 3 498.612 4.802 40 0 JJABHN O=C(OCc1ccccc1)N1C[C@H](O)[C@@H](N(CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)C1 ZINC000257203691 570109051 /nfs/dbraw/zinc/10/90/51/570109051.db2.gz AREGTMJIKRJARO-NSOVKSMOSA-N 0 3 487.575 4.734 40 0 JJABHN O=C1CCCC[C@]2(CN(Cc3cccc(OCc4ccccn4)c3)C[C@H]2c2ccc(F)cc2)N1 ZINC000257250928 570123478 /nfs/dbraw/zinc/12/34/78/570123478.db2.gz JOPJFADRSWWURH-XTEPFMGCSA-N 0 3 459.565 4.828 40 0 JJABHN COc1ccccc1-c1cccc(CN2CCC[C@](C)(c3nc(C)cc(C(=O)N(C)C)n3)C2)c1 ZINC000257252657 570123984 /nfs/dbraw/zinc/12/39/84/570123984.db2.gz JVPLCSRONNFQOK-NDEPHWFRSA-N 0 3 458.606 4.716 40 0 JJABHN C[C@]12C[C@@H](c3ccccc3)N(C(=O)c3ccc(OCCN4CCCC4)cc3)[C@H]1CCCCC(=O)N2 ZINC000257261502 570126735 /nfs/dbraw/zinc/12/67/35/570126735.db2.gz LHQBXPOHSQNBRC-ZEZDXWPOSA-N 0 3 475.633 4.566 40 0 JJABHN O=C(c1c[nH]nc1[C@H]1CCN(Cc2ccccc2N2CCCCC2)C1)N1CCc2ccccc2C1 ZINC000257292318 570136290 /nfs/dbraw/zinc/13/62/90/570136290.db2.gz QKYHMZILXDHCHU-VWLOTQADSA-N 0 3 469.633 4.588 40 0 JJABHN CC1(C(=O)N2CCOC[C@H](Cc3cccc4cnccc43)C2)CCN(Cc2ccccc2)CC1 ZINC000257293901 570136696 /nfs/dbraw/zinc/13/66/96/570136696.db2.gz QRQOVSQGOGFDDZ-XMMPIXPASA-N 0 3 457.618 4.555 40 0 JJABHN C[C@]12C[C@@H]3[NH2+][C@H]1CCCC[C@H]2N(C(=O)c1cc(=O)[n-]c(-c2ccccc2)n1)[C@H]3Cc1ccccc1 ZINC000257320458 570144526 /nfs/dbraw/zinc/14/45/26/570144526.db2.gz VWXMGGMABYOJNW-YHBIVLTJSA-N 0 3 468.601 4.596 40 0 JJABHN O=C(C1CCN(Cc2ccncc2)CC1)N1CCC[C@H]1c1ccnc(-c2cccc(Cl)c2)n1 ZINC000257330221 570147731 /nfs/dbraw/zinc/14/77/31/570147731.db2.gz XNLYUEPZTSZXNH-DEOSSOPVSA-N 0 3 461.997 4.768 40 0 JJABHN CN1C(=O)CCC[C@]12CN(Cc1ccccc1OCc1cccnc1)C[C@H]2c1ccc(F)cc1 ZINC000257342827 570151113 /nfs/dbraw/zinc/15/11/13/570151113.db2.gz ZQHUBYOQKCMIBB-LBNVMWSVSA-N 0 3 459.565 4.780 40 0 JJABHN Cc1nc2c(n1CC1CC1)CN(C(=O)NC1CCCC1)CC21CCN(Cc2ccccc2)CC1 ZINC000306134076 570178357 /nfs/dbraw/zinc/17/83/57/570178357.db2.gz NDAXMAYZAABYEM-UHFFFAOYSA-N 0 3 461.654 4.603 40 0 JJABHN CN(C)CCNc1nc(Nc2cccc(Cl)c2Cl)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329051432 570183019 /nfs/dbraw/zinc/18/30/19/570183019.db2.gz UXCQYEPKXKAVDC-UHFFFAOYSA-N 0 3 486.325 4.910 40 0 JJABHN CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NCCc1ccccc1 ZINC000012635707 195067504 /nfs/dbraw/zinc/06/75/04/195067504.db2.gz RNLOIINNTWHIOH-RUZDIDTESA-N 0 3 476.690 4.548 40 0 JJABHN CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1ccccc1OC ZINC000012635631 195067532 /nfs/dbraw/zinc/06/75/32/195067532.db2.gz GQKWIPHGSAWHFL-JOCHJYFZSA-N 0 3 478.662 4.837 40 0 JJABHN CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccc(OC)cc1 ZINC000012704529 195092174 /nfs/dbraw/zinc/09/21/74/195092174.db2.gz GSXYQQBSLRCRLE-HSZRJFAPSA-N 0 3 462.594 4.672 40 0 JJABHN CCc1cc(C(F)(F)F)n2nc([C@H]3CCN(Cc4ccc(Oc5ncccn5)cc4)C3)cc2n1 ZINC000057774658 195360319 /nfs/dbraw/zinc/36/03/19/195360319.db2.gz XKXNSAKKDMFUMS-KRWDZBQOSA-N 0 3 468.483 4.882 40 0 JJABHN COc1cc([C@H]2c3cc4c(cc3O[C@H](NCCc3ccccc3)[C@@H]2C)OCO4)cc(OC)c1OC ZINC000059111604 195389396 /nfs/dbraw/zinc/38/93/96/195389396.db2.gz OOHSXVUDZOOJQR-YZALXGLNSA-N 0 3 477.557 4.760 40 0 JJABHN COc1cc(CNC[C@@H](O)c2ccccc2)cc(Br)c1OCc1ccccc1F ZINC000016195842 522459612 /nfs/dbraw/zinc/45/96/12/522459612.db2.gz PTKJNAVPQJDTCP-OAQYLSRUSA-N 0 3 460.343 4.999 40 0 JJABHN Cc1ccc(CNC(=O)[C@@H]2Cc3cn(Cc4cc(C)on4)c4cccc(c34)[C@H](CC(C)C)N2)o1 ZINC000049171940 524544418 /nfs/dbraw/zinc/54/44/18/524544418.db2.gz PVGSMWCYUVDIEU-ZEQRLZLVSA-N 0 3 460.578 4.805 40 0 biogenic,in-vitro JJABHN COc1cccc(CNCCc2ccc(S(N)(=O)=O)cc2)c1OCc1ccc(Cl)cc1Cl ZINC000016228250 526016360 /nfs/dbraw/zinc/01/63/60/526016360.db2.gz IEMFADMGRXHHHN-UHFFFAOYSA-N 0 3 495.428 4.561 40 0 JJABHN O=C(CCCN1CCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)CC1)c1ccc(F)cc1 ZINC000005063929 526433233 /nfs/dbraw/zinc/43/32/33/526433233.db2.gz CZTWZYJNJOHRMN-UHFFFAOYSA-N 0 3 475.560 4.732 40 0 JJABHN COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1C[C@]2(C)C[C@H]1CC(C)(C)C2 ZINC000002441327 554209797 /nfs/dbraw/zinc/20/97/97/554209797.db2.gz WFADQTHCDCMLNQ-JLCFBVMHSA-N 0 3 462.388 4.556 40 0 JJABHN COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccccc4C)CC3)cc2)cc1 ZINC000009062943 554880484 /nfs/dbraw/zinc/88/04/84/554880484.db2.gz JRLCUMKFWVOPMI-UHFFFAOYSA-N 0 3 493.629 4.655 40 0 JJABHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccc(Br)c4)[C@H]3C2=O)cc1 ZINC000013713302 555590929 /nfs/dbraw/zinc/59/09/29/555590929.db2.gz PWHWIYMQADEYQQ-VJBWXMMDSA-N 0 3 493.357 4.899 40 0 JJABHN COc1cccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2c(F)cccc2Cl)c1 ZINC000013811334 555627901 /nfs/dbraw/zinc/62/79/01/555627901.db2.gz GTHLNEAZSXTCLN-FSSWDIPSSA-N 0 3 452.869 4.539 40 0 JJABHN COc1cccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4c(F)cccc4Cl)[C@H]3C2=O)c1 ZINC000013811334 555627904 /nfs/dbraw/zinc/62/79/04/555627904.db2.gz GTHLNEAZSXTCLN-FSSWDIPSSA-N 0 3 452.869 4.539 40 0 JJABHN CCN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)cc2)CC1 ZINC000014271842 555767961 /nfs/dbraw/zinc/76/79/61/555767961.db2.gz JJDOPPSSKZAKKB-UHFFFAOYSA-N 0 3 469.010 4.869 40 0 JJABHN COC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(Cl)cc4Cl)[C@@H]3C2=O)cc1 ZINC000011666688 555797078 /nfs/dbraw/zinc/79/70/78/555797078.db2.gz BHDBMIZMDLRZTN-FKBYEOEOSA-N 0 3 497.334 4.831 40 0 JJABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(Br)cc4)[C@@H]3C2=O)cc1 ZINC000011666676 555797209 /nfs/dbraw/zinc/79/72/09/555797209.db2.gz DZYCNEOIDRKCLN-FKBYEOEOSA-N 0 3 463.331 4.809 40 0 JJABHN COc1cc(CN[C@H](C)[C@@H](O)c2ccccc2)cc(Br)c1OCc1cccnc1 ZINC000022107360 555874378 /nfs/dbraw/zinc/87/43/78/555874378.db2.gz RUHSCLXWFNNDHU-OPAMFIHVSA-N 0 3 457.368 4.643 40 0 JJABHN COc1cc(CNCCSc2nnnn2-c2ccccc2)cc(Cl)c1OCc1ccc(F)cc1 ZINC000022107951 555875010 /nfs/dbraw/zinc/87/50/10/555875010.db2.gz ZNVNWPQZWFJWKI-UHFFFAOYSA-N 0 3 499.999 4.924 40 0 JJABHN O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1cccc(I)c1 ZINC000022757675 555954800 /nfs/dbraw/zinc/95/48/00/555954800.db2.gz ASEOMLKYKIHAGZ-UHFFFAOYSA-N 0 3 497.380 4.866 40 0 JJABHN COc1ccccc1-c1cc([C@H]2CN3CC[C@H]2C[C@@H]3COC(=O)Nc2ccc(C(C)=O)cc2)n(C)n1 ZINC000012602831 556091000 /nfs/dbraw/zinc/09/10/00/556091000.db2.gz KNSLVGVWGROPSO-FJIJXJHWSA-N 0 3 488.588 4.725 40 0 biogenic,in-vitro JJABHN c1nn(Cc2ccccc2)c2ncnc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)c12 ZINC000019313186 556339925 /nfs/dbraw/zinc/33/99/25/556339925.db2.gz CNSRUOBRAULBTH-UHFFFAOYSA-N 0 3 460.585 4.786 40 0 JJABHN CCN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OCc4ccccc4)cc3)cc2)CC1 ZINC000032125254 556429302 /nfs/dbraw/zinc/42/93/02/556429302.db2.gz MPUPCGDQBDCQED-UHFFFAOYSA-N 0 3 474.630 4.534 40 0 JJABHN CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccc(OC)cc1OC ZINC000008685678 562952585 /nfs/dbraw/zinc/95/25/85/562952585.db2.gz KXNWGWWYNFNKJS-OAQYLSRUSA-N 0 3 494.661 4.537 40 0 JJABHN COc1cccc(N2C(=O)C3ON(c4cccc(Br)c4)[C@H](c4ccc(C)cc4)[C@H]3C2=O)c1 ZINC000100222322 569755768 /nfs/dbraw/zinc/75/57/68/569755768.db2.gz VSXXGGUJNSHFKH-ZLNRFVROSA-N 0 3 493.357 4.817 40 0 JJABHN CCOc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc(SC)cc4)[C@@H]3C2=O)cc1 ZINC000100577952 569765163 /nfs/dbraw/zinc/76/51/63/569765163.db2.gz NCVJUURNGMHNGL-VXNXHJTFSA-N 0 3 460.555 4.858 40 0 JJABHN COC(=O)c1c(C)c(C)sc1N1C(=O)C2ON(c3ccc(Cl)cc3)[C@@H](c3ccccc3)[C@H]2C1=O ZINC000100766558 569769227 /nfs/dbraw/zinc/76/92/27/569769227.db2.gz QRLPNUQHXAAXTP-HKBOAZHASA-N 0 3 496.972 4.856 40 0 JJABHN CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccc(Cl)cc4)[C@H](c4cccs4)[C@@H]3C2=O)cc1 ZINC000100799293 569770499 /nfs/dbraw/zinc/77/04/99/569770499.db2.gz PKKVEPJHYSGKOU-HBMCJLEFSA-N 0 3 482.945 4.629 40 0 JJABHN COc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)C3ON2c2ccccc2)c(OC)c1 ZINC000101151106 569784795 /nfs/dbraw/zinc/78/47/95/569784795.db2.gz RMYQZKPQVRPYLQ-SGNDLWITSA-N 0 3 478.932 4.717 40 0 JJABHN CCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)C3ON2c2ccccc2)cc1OC ZINC000101180027 569786264 /nfs/dbraw/zinc/78/62/64/569786264.db2.gz ROGZTUDBUVLFII-DSITVLBTSA-N 0 3 476.504 4.674 40 0 JJABHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc(F)c(Br)c4)[C@@H]3C2=O)cc1 ZINC000101180419 569786336 /nfs/dbraw/zinc/78/63/36/569786336.db2.gz AGYOFJYQOBMALH-FKBYEOEOSA-N 0 3 481.321 4.948 40 0 JJABHN COc1ccc(Br)cc1[C@H]1[C@H]2C(=O)N(c3ccccc3F)C([O-])=C2ON1c1ccccc1 ZINC000101203232 569787087 /nfs/dbraw/zinc/78/70/87/569787087.db2.gz MOLRWMHDRADDEH-FSSWDIPSSA-N 0 3 497.320 4.648 40 0 JJABHN COc1ccc(Br)cc1[C@H]1[C@H]2C(=O)N(c3ccccc3F)C(=O)C2ON1c1ccccc1 ZINC000101203232 569787089 /nfs/dbraw/zinc/78/70/89/569787089.db2.gz MOLRWMHDRADDEH-FSSWDIPSSA-N 0 3 497.320 4.648 40 0 JJABHN Cc1cc(I)ccc1NC(=O)C1CCN(Cc2ccc(F)cc2)CC1 ZINC000039758045 569811477 /nfs/dbraw/zinc/81/14/77/569811477.db2.gz WSOHRRRARGAMKL-UHFFFAOYSA-N 0 3 452.311 4.589 40 0 JJABHN Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc(NC(=O)C2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000039763690 569811759 /nfs/dbraw/zinc/81/17/59/569811759.db2.gz KKUACDHIIIAFQT-UHFFFAOYSA-N 0 3 477.630 4.955 40 0 JJABHN COc1cccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(F)c4)C(=O)C3ON2c2ccccc2)c1 ZINC000102707647 569816745 /nfs/dbraw/zinc/81/67/45/569816745.db2.gz PCGMEDOSPGFPJK-BHIFYINESA-N 0 3 452.869 4.539 40 0 JJABHN COc1cccc([C@H]2[C@H]3C(=O)N(c4cccc5ccccc54)C(=O)C3ON2c2ccccc2)c1 ZINC000102721595 569817254 /nfs/dbraw/zinc/81/72/54/569817254.db2.gz ODNYNGYVSPLJMG-UODIDJSMSA-N 0 3 450.494 4.900 40 0 JJABHN COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)c(Cl)c4)C(=O)C3ON2c2ccccc2)ccc1O ZINC000102726169 569817829 /nfs/dbraw/zinc/81/78/29/569817829.db2.gz FXRVZIUSXVMWPB-BHIFYINESA-N 0 3 485.323 4.759 40 0 JJABHN COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2C)c(OC)c1 ZINC000136120259 569864552 /nfs/dbraw/zinc/86/45/52/569864552.db2.gz OUCXTBPREUSLHD-KMDXXIMOSA-N 0 3 478.932 4.717 40 0 JJABHN Cc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCN(C)C)o2)c(Br)c1 ZINC000223286624 569906176 /nfs/dbraw/zinc/90/61/76/569906176.db2.gz HOBKYQIBWORPCX-FGZHOGPDSA-N 0 3 485.451 4.947 40 0 JJABHN CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(F)cc2Br)o1 ZINC000223286877 569906263 /nfs/dbraw/zinc/90/62/63/569906263.db2.gz WRCNJGFPPQFITF-SFTDATJTSA-N 0 3 489.414 4.777 40 0 JJABHN CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(F)cc2Br)o1 ZINC000223287054 569906285 /nfs/dbraw/zinc/90/62/85/569906285.db2.gz WRCNJGFPPQFITF-NHCUHLMSSA-N 0 3 489.414 4.777 40 0 JJABHN COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)cc1 ZINC000224274558 569938853 /nfs/dbraw/zinc/93/88/53/569938853.db2.gz HYWHXVBEJQVMFR-BWAHOGKJSA-N 0 3 491.613 4.639 40 0 JJABHN CN1CCC(Oc2ccc(NC(=O)C3CCN(Cc4ccc(Cl)cc4F)CC3)cc2)CC1 ZINC000225588390 570008002 /nfs/dbraw/zinc/00/80/02/570008002.db2.gz QUZKJMWRPSOIMB-UHFFFAOYSA-N 0 3 459.993 4.803 40 0 JJABHN O=C(NCCNc1ccnc2cc(Cl)ccc21)[C@@H]1CCCN(Cc2ccc(Cl)cc2)C1 ZINC000225905053 570026734 /nfs/dbraw/zinc/02/67/34/570026734.db2.gz YNEHWUMFDDEXPF-GOSISDBHSA-N 0 3 457.405 4.982 40 0 JJABHN O=C(NCCNc1ccnc2cc(Cl)ccc21)[C@H]1CCCN(Cc2ccc(Cl)cc2)C1 ZINC000225905071 570026786 /nfs/dbraw/zinc/02/67/86/570026786.db2.gz YNEHWUMFDDEXPF-SFHVURJKSA-N 0 3 457.405 4.982 40 0 JJABHN Cc1nc(C(=O)N2CCC[C@H](Cc3cccc4cnccc43)CC2)cc(C2(C)CCN(C)CC2)n1 ZINC000257223068 570114987 /nfs/dbraw/zinc/11/49/87/570114987.db2.gz DVTQRQVFKWJYPU-QFIPXVFZSA-N 0 3 471.649 4.802 40 0 JJABHN COc1ccc(F)cc1-c1ccc(C[C@]2(C(=O)NCCN3CCCC[C@@H]3C)CCCO2)cc1 ZINC000257233679 570118187 /nfs/dbraw/zinc/11/81/87/570118187.db2.gz GQFDKSINCHNWFK-DCFHFQCYSA-N 0 3 454.586 4.584 40 0 JJABHN O=C(COc1ccccc1)N1CC[C@H]2[C@@H](C1)[C@H](c1cccc(F)c1F)CN2Cc1ccccc1 ZINC000257245688 570121779 /nfs/dbraw/zinc/12/17/79/570121779.db2.gz IQQCPASBRGDNRB-GNKBHMEESA-N 0 3 462.540 4.860 40 0 JJABHN CC(C)(C)OC(=O)N[C@@H]1C[C@@H](Oc2ccccc2F)[C@H](O)[C@H]1N1CCC(Cc2ccccc2)CC1 ZINC000257290497 570135671 /nfs/dbraw/zinc/13/56/71/570135671.db2.gz QDEPHHIFAHAFOS-BPHNFWMXSA-N 0 3 484.612 4.554 40 0 JJABHN Cc1ccc(CN2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)s1 ZINC000257300250 570138510 /nfs/dbraw/zinc/13/85/10/570138510.db2.gz RTPYMZQTBUONCZ-VWLOTQADSA-N 0 3 477.070 4.928 40 0 JJABHN CC(=O)N(c1ccccc1)[C@H]1COC2(C1)CCN(Cc1ccccc1OCc1cccnc1)CC2 ZINC000257319767 570144395 /nfs/dbraw/zinc/14/43/95/570144395.db2.gz VTZMUPCFQAZBQX-HHHXNRCGSA-N 0 3 471.601 4.837 40 0 JJABHN CCOCc1cc(CN2CCC[C@H](c3cc(N(C)C)nc(-c4cccnc4)n3)C2)ccc1OC ZINC000257330610 570147721 /nfs/dbraw/zinc/14/77/21/570147721.db2.gz XPBWDQQYOIOHKM-QFIPXVFZSA-N 0 3 461.610 4.529 40 0 JJABHN CC1(C(=O)N2CCOC[C@@H](Cc3cccc4ccncc43)C2)CCN(Cc2ccccc2)CC1 ZINC000257332957 570148470 /nfs/dbraw/zinc/14/84/70/570148470.db2.gz XZLJAXZFLHKURH-DEOSSOPVSA-N 0 3 457.618 4.555 40 0 JJABHN CN(C)CCNc1nc(Nc2cccc(C(F)(F)F)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329064649 570183575 /nfs/dbraw/zinc/18/35/75/570183575.db2.gz XKPNHVVVQFSBGG-UHFFFAOYSA-N 0 3 485.432 4.622 40 0 JJABHN