smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]1C[C@H](C)C[N@H+](Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cn(C)c4ccccc24)O3)C1 ZINC000028182435 525383023 /nfs/dbraw/zinc/38/30/23/525383023.db2.gz IHGLGZSYDZUANB-YXMPVBMLSA-N 0 1 416.521 4.978 50 30 HJEAMN O=C(NC[C@@H]1CCCO1)N1c2ccccc2N=C2CCCC(=O)C2[C@@H]1c1cccs1 ZINC000021722380 526518664 /nfs/dbraw/zinc/51/86/64/526518664.db2.gz AXVJVKKURUBIMN-NYHFZMIOSA-N 0 1 423.538 4.617 50 30 HJEAMN CC(=O)N1c2ccccc2N=C2CC(C)(C)CC(=O)C2[C@H]1c1ccc(N(C)C)cc1 ZINC000000993754 557136770 /nfs/dbraw/zinc/13/67/70/557136770.db2.gz PECVLPMONJZPDB-XMMPIXPASA-N 0 1 403.526 4.916 50 30 HJEAMN CCC(=O)N1c2ccccc2N=C2CCCC(=O)C2[C@H]1c1ccc(OC)c(OC)c1 ZINC000005102932 557636599 /nfs/dbraw/zinc/63/65/99/557636599.db2.gz MKJBMTFRYFIYPD-XMMPIXPASA-N 0 1 406.482 4.621 50 30 HJEAMN O=C1N/C(=N\c2ccccc2)S/C1=C/c1cc(Br)cc(Cl)c1O ZINC000005201246 557639790 /nfs/dbraw/zinc/63/97/90/557639790.db2.gz SOXPHOKNVXFKFW-NTUHNPAUSA-N 0 1 409.692 4.700 50 30 HJEAMN CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000005408182 557651655 /nfs/dbraw/zinc/65/16/55/557651655.db2.gz IVDYOVFMEDOIMI-UNMCSNQZSA-N 0 1 405.494 4.567 50 30 HJEAMN CCOc1ccc(C=Nn2c(=S)[nH]nc2-c2cccc(OC(C)C)c2)cc1OC ZINC000005900503 557679936 /nfs/dbraw/zinc/67/99/36/557679936.db2.gz VKJMVDROIKHLCX-LPYMAVHISA-N 0 1 412.515 4.684 50 30 HJEAMN CC(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nncs2)cc1 ZINC000006015184 557684320 /nfs/dbraw/zinc/68/43/20/557684320.db2.gz PDURDPSDDRZRAO-SFHVURJKSA-N 0 1 423.469 4.584 50 30 HJEAMN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000009271838 557834345 /nfs/dbraw/zinc/83/43/45/557834345.db2.gz ZIRLMTQSQJPILE-OAQYLSRUSA-N 0 1 418.880 4.822 50 30 HJEAMN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1cccc(F)c1)c1ccc(Cl)cc1 ZINC000009328822 557837463 /nfs/dbraw/zinc/83/74/63/557837463.db2.gz PVNLXTGSSUBNNV-IBGZPJMESA-N 0 1 411.816 4.851 50 30 HJEAMN Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@H]2c2ccc(F)cc2)no1 ZINC000013553058 558539896 /nfs/dbraw/zinc/53/98/96/558539896.db2.gz XWLBXPFPILLSRN-HXUWFJFHSA-N 0 1 418.380 4.651 50 30 HJEAMN C=CCc1cccc(/C=N/c2ccccc2NS(=O)(=O)c2ccc(C)cc2)c1O ZINC000016920327 558809210 /nfs/dbraw/zinc/80/92/10/558809210.db2.gz JRMRBHYADZUYPM-LFVJCYFKSA-N 0 1 406.507 4.981 50 30 HJEAMN Cc1ccc(N=C2C(=O)c3ccccc3C(=O)C2NC(=O)c2ccccc2)cc1Cl ZINC000005524522 560604839 /nfs/dbraw/zinc/60/48/39/560604839.db2.gz ZABGJWMVDAAMRY-UHFFFAOYSA-N 0 1 416.864 4.781 50 30 HJEAMN CCCC(=O)N1CCN(c2ccc(/N=C/c3cc(Cl)cc(Cl)c3O)cc2)CC1 ZINC000100025062 560723691 /nfs/dbraw/zinc/72/36/91/560723691.db2.gz NCANYDVVBAFZSH-ZVHZXABRSA-N 0 1 420.340 4.898 50 30 HJEAMN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102801255 560828627 /nfs/dbraw/zinc/82/86/27/560828627.db2.gz SJGJWMNQNQFHOJ-GROYHEBESA-N 0 1 410.882 4.731 50 30 HJEAMN Cc1cccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(Cl)cc2)n1 ZINC000102931022 560835475 /nfs/dbraw/zinc/83/54/75/560835475.db2.gz GVFDWYLCZCJLEU-SELCWUDQSA-N 0 1 410.882 4.731 50 30 HJEAMN Cc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)o1 ZINC000000796065 568481397 /nfs/dbraw/zinc/48/13/97/568481397.db2.gz ONXQWSOZKQQZHI-GOSISDBHSA-N 0 1 420.446 4.882 50 30 HJEAMN Cc1c(C)n(Cc2ccco2)c(NC(=O)CN[C@H](C)c2ccc(Cl)cc2)c1C#N ZINC000057470893 568839047 /nfs/dbraw/zinc/83/90/47/568839047.db2.gz YLXLXSXGAKQXOA-OAHLLOKOSA-N 0 1 410.905 4.561 50 30 HJEAMN CCCC1S/C(=N\N=C\c2ccc(Cl)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000006636393 569076538 /nfs/dbraw/zinc/07/65/38/569076538.db2.gz IAQQTWOIECUYBK-YGAJUMRDSA-N 0 1 415.946 4.983 50 30 HJEAMN COc1cc(O)c(C(=O)/C=C\c2ccc(OC)c(OCc3ccccc3)c2)c(OC)c1 ZINC000017193951 569276529 /nfs/dbraw/zinc/27/65/29/569276529.db2.gz NXHJAZOWUGWKMU-LUAWRHEFSA-N 0 1 420.461 4.893 50 30 HJEAMN COc1cc(C(C)=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)ccc1O ZINC000252611199 569300325 /nfs/dbraw/zinc/30/03/25/569300325.db2.gz IHKDGFYSSHDAPR-UHFFFAOYSA-N 0 1 413.521 4.512 50 30 HJEAMN O=[N+]([O-])c1ccccc1/C=C/C=N/N1CCN(C2c3ccccc3-c3ccccc32)CC1 ZINC000019682506 569428387 /nfs/dbraw/zinc/42/83/87/569428387.db2.gz JIKXIYMGLIPJKC-SANDFDRKSA-N 0 1 424.504 4.981 50 30 HJEAMN Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@@H]2c2cccs2)no1 ZINC000008996866 571209088 /nfs/dbraw/zinc/20/90/88/571209088.db2.gz ZOHVEKOXIHPTKD-SFHVURJKSA-N 0 1 406.419 4.574 50 30 HJEAMN CCCCC1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N(Cc2ccccc2C)C1=O ZINC000009334846 571249034 /nfs/dbraw/zinc/24/90/34/571249034.db2.gz VUEYFAFZKFQHEA-PPPMLJSVSA-N 0 1 424.526 4.928 50 30 HJEAMN Cc1cc(C(=O)CSc2[nH]c(=O)cc(C)c2C#N)c(C)n1CCC1=CCCCC1 ZINC000010109513 571295174 /nfs/dbraw/zinc/29/51/74/571295174.db2.gz YVMCDCKJSDSYBR-UHFFFAOYSA-N 0 1 409.555 4.839 50 30 HJEAMN CCN1CCN(c2c(Cc3ccc(C)cc3)c(C)c(C#N)c3nc4ccccc4n32)CC1 ZINC000005453422 132305969 /nfs/dbraw/zinc/30/59/69/132305969.db2.gz TUSDCTOUDWMGIP-UHFFFAOYSA-N 0 1 423.564 4.709 50 30 HJEAMN CNC(=O)N1c2ccccc2N=C2CC(C)(C)CC(=O)C2[C@H]1c1ccccc1OC ZINC000021722165 524077189 /nfs/dbraw/zinc/07/71/89/524077189.db2.gz HOQVHPAXFBOEQD-JOCHJYFZSA-N 0 1 405.498 4.651 50 30 HJEAMN Cc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2SCC(C)C)cc1 ZINC000032828901 525627249 /nfs/dbraw/zinc/62/72/49/525627249.db2.gz DDFZLADEHKUEFM-LJQANCHMSA-N 0 1 411.552 4.725 50 30 HJEAMN Cc1ccc(-c2csc(C(C#N)C(=O)c3ccc4c(c3)NC(=O)CS4)n2)cc1 ZINC000041513876 525785920 /nfs/dbraw/zinc/78/59/20/525785920.db2.gz VACLZWHRQMVCJL-HNNXBMFYSA-N 0 1 405.504 4.653 50 30 HJEAMN C[C@H]1CCCC[N@H+]1Cc1c2c(ccc1[O-])C(=O)/C(=C\c1cn(C)c3ccccc13)O2 ZINC000020647246 526251605 /nfs/dbraw/zinc/25/16/05/526251605.db2.gz OFZIQMLPDKGXPI-OHHQFBAHSA-N 0 1 402.494 4.875 50 30 HJEAMN COc1ccc(OC)c(/N=C/c2cc(Br)cc(Br)c2O)c1 ZINC000001107564 557180841 /nfs/dbraw/zinc/18/08/41/557180841.db2.gz LROCBVLCQOXGHD-QGMBQPNBSA-N 0 1 415.081 4.685 50 30 HJEAMN COc1cc(C=Nn2c(=S)[nH]nc2-c2ccco2)ccc1OCc1ccccc1 ZINC000001252489 557251818 /nfs/dbraw/zinc/25/18/18/557251818.db2.gz GWTPHLNSOCFBRA-LPYMAVHISA-N 0 1 406.467 4.670 50 30 HJEAMN Cc1ccc([C@H]2C(C(=O)c3cccs3)C(=O)C(=O)N2CCc2ccccc2)cc1 ZINC000001445752 557266112 /nfs/dbraw/zinc/26/61/12/557266112.db2.gz GOLKKJBPZSEXAZ-NRFANRHFSA-N 0 1 403.503 4.878 50 30 HJEAMN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(Cl)cc2)no1 ZINC000004014548 557505033 /nfs/dbraw/zinc/50/50/33/557505033.db2.gz MSFQDBGUEJNJAY-SFHVURJKSA-N 0 1 412.804 4.558 50 30 HJEAMN Cc1nc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccccc2F)sc1C ZINC000004312430 557539597 /nfs/dbraw/zinc/53/95/97/557539597.db2.gz IXGUQNVMEUTKMJ-INIZCTEOSA-N 0 1 414.483 4.743 50 30 HJEAMN CCCCN1C(=O)C(=O)C2=C(c3ccccc3)Nc3ccccc3N[C@]21c1ccccc1 ZINC000004409449 557552573 /nfs/dbraw/zinc/55/25/73/557552573.db2.gz WJHILRCZBQFECR-MHZLTWQESA-N 0 1 423.516 5.000 50 30 HJEAMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000006812968 557724396 /nfs/dbraw/zinc/72/43/96/557724396.db2.gz ORVVFGBOCKZPHU-NRFANRHFSA-N 0 1 407.510 4.517 50 30 HJEAMN CCCCCCCNC(=O)C(C#N)=NNc1ccc2nc(-c3ccccc3)[nH]c2c1 ZINC000008385549 557785136 /nfs/dbraw/zinc/78/51/36/557785136.db2.gz ZDVMWBGKKNVMQK-ANYBSYGZSA-N 0 1 402.502 4.608 50 30 HJEAMN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1)c1ccc(Cl)cc1 ZINC000017750174 558827958 /nfs/dbraw/zinc/82/79/58/558827958.db2.gz MXGCRUOAEPUMHN-HXUWFJFHSA-N 0 1 404.853 4.514 50 30 HJEAMN Cc1ccc(CC2S/C(=N/N=C/c3ccccc3)N(Cc3ccco3)C2=O)cc1 ZINC000005410145 560583742 /nfs/dbraw/zinc/58/37/42/560583742.db2.gz WUKWGICQGWMTSL-PTHMFHIQSA-N 0 1 403.507 4.665 50 30 HJEAMN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccc(F)cc1 ZINC000102709490 560820950 /nfs/dbraw/zinc/82/09/50/560820950.db2.gz XFVAIDARCDJGSR-SELCWUDQSA-N 0 1 420.421 4.655 50 30 HJEAMN CCc1n[nH]c(=S)n1N=Cc1cccc(OCc2ccc(Br)cc2)c1 ZINC000000959129 568758262 /nfs/dbraw/zinc/75/82/62/568758262.db2.gz HAXRPMZGUAJMHS-RGVLZGJSSA-N 0 1 417.332 4.727 50 30 HJEAMN O=C(c1cccs1)C1C(=O)C(=O)N(CCc2ccccc2)[C@H]1c1ccc(F)cc1 ZINC000001068110 568766736 /nfs/dbraw/zinc/76/67/36/568766736.db2.gz VDPYSWFUAYKLLP-FQEVSTJZSA-N 0 1 407.466 4.708 50 30 HJEAMN CCCCOc1ccc(/C=N/N=C2\NC(=O)C(Cc3ccc(CC)cc3)S2)cc1 ZINC000002670936 568800452 /nfs/dbraw/zinc/80/04/52/568800452.db2.gz IPKVYVOBVPAXFH-KCOUNZPASA-N 0 1 409.555 4.592 50 30 HJEAMN CC[C@H](NCC(=O)Nc1sc2c(c1C#N)CCC2)c1ccc(Br)cc1 ZINC000058173714 568896075 /nfs/dbraw/zinc/89/60/75/568896075.db2.gz DHGUJPOHCCSFTA-INIZCTEOSA-N 0 1 418.360 4.550 50 30 HJEAMN Cc1cc(C)cc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)[nH]2)c1 ZINC000015859814 569015368 /nfs/dbraw/zinc/01/53/68/569015368.db2.gz LYJLMCLZZXPRFV-UHFFFAOYSA-N 0 1 424.913 4.722 50 30 HJEAMN N#Cc1ccccc1Sc1ccccc1C(=O)NC[C@@H](c1ccco1)N1CCCC1 ZINC000006589740 569068349 /nfs/dbraw/zinc/06/83/49/569068349.db2.gz SZGOYOKWQLHWEZ-FQEVSTJZSA-N 0 1 417.534 4.869 50 30 HJEAMN COc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCc2ccccc2)cc1 ZINC000006786748 569121759 /nfs/dbraw/zinc/12/17/59/569121759.db2.gz WZKPPCKKRPHCTN-QHCPKHFHSA-N 0 1 413.473 4.516 50 30 HJEAMN CCCC1S/C(=N\N=C\c2ccc(N(C)C)cc2)N(Cc2ccc(F)cc2)C1=O ZINC000002352389 569383113 /nfs/dbraw/zinc/38/31/13/569383113.db2.gz JSJPIAIVPIZYMC-DJJQPEHWSA-N 0 1 412.534 4.526 50 30 HJEAMN CCCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000008895201 571143397 /nfs/dbraw/zinc/14/33/97/571143397.db2.gz SIZGTNZGZGCCBK-LJQANCHMSA-N 0 1 424.478 4.616 50 30 HJEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(C)cc2)cc1F ZINC000026458908 523565282 /nfs/dbraw/zinc/56/52/82/523565282.db2.gz JWERLFICFXTTPN-OAQYLSRUSA-N 0 1 421.424 4.514 50 30 HJEAMN COc1cccc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCc2ccccc2)c1 ZINC000009111013 524170800 /nfs/dbraw/zinc/17/08/00/524170800.db2.gz CGFGBNVYSHIFAH-QHCPKHFHSA-N 0 1 413.473 4.516 50 30 HJEAMN CCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(=O)C2[C@@H]1c1ccc(O)c(OC)c1 ZINC000001295355 557253876 /nfs/dbraw/zinc/25/38/76/557253876.db2.gz RFEPXJNMYOFJJK-DEOSSOPVSA-N 0 1 420.509 4.954 50 30 biogenic HJEAMN O=C(C1=C(O)C(=O)N(c2cccnc2)[C@H]1c1ccccc1F)c1ccc(Cl)cc1 ZINC000005061386 557632828 /nfs/dbraw/zinc/63/28/28/557632828.db2.gz SKSFSPUSFBIRNC-IBGZPJMESA-N 0 1 408.816 4.657 50 30 HJEAMN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(O)cc2)cc1 ZINC000005595791 557663995 /nfs/dbraw/zinc/66/39/95/557663995.db2.gz MVROMGDBWUUTPF-HSZRJFAPSA-N 0 1 413.473 4.522 50 30 HJEAMN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(F)c1)c1ccc(Cl)cc1 ZINC000009007624 557818845 /nfs/dbraw/zinc/81/88/45/557818845.db2.gz BENCKFYRLUYZNJ-FQEVSTJZSA-N 0 1 422.843 4.653 50 30 HJEAMN O=C(c1ccccc1)C1C(=O)C(=O)N(CCc2ccccc2)[C@@H]1c1cccc(F)c1 ZINC000009012971 557819026 /nfs/dbraw/zinc/81/90/26/557819026.db2.gz UZTZOOYJDYGFCZ-JOCHJYFZSA-N 0 1 401.437 4.647 50 30 HJEAMN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1cccc(F)c1)c1ccc(Cl)cc1 ZINC000009328821 557837422 /nfs/dbraw/zinc/83/74/22/557837422.db2.gz PVNLXTGSSUBNNV-LJQANCHMSA-N 0 1 411.816 4.851 50 30 HJEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000009375227 557841049 /nfs/dbraw/zinc/84/10/49/557841049.db2.gz BYUMOCUUBFAQMY-GOSISDBHSA-N 0 1 420.292 4.608 50 30 HJEAMN C/C(=N\N=C1/NC(=O)[C@@H](Cc2cc(Cl)ccc2Cl)S1)c1ccc(C)cc1 ZINC000012843820 558478672 /nfs/dbraw/zinc/47/86/72/558478672.db2.gz XPQNUGHQFVADDG-UXHMZNKVSA-N 0 1 406.338 4.856 50 30 HJEAMN CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(-c3nc4ccccc4[nH]3)cc2)c1O ZINC000004712881 558918038 /nfs/dbraw/zinc/91/80/38/558918038.db2.gz XXSTYGKOHKACHT-YDZHTSKRSA-N 0 1 402.410 4.993 50 30 HJEAMN CCCCOc1ccccc1/C=N/N=C1\NC(=O)C(Cc2ccc(CC)cc2)S1 ZINC000005546141 560607659 /nfs/dbraw/zinc/60/76/59/560607659.db2.gz IJTAVIBLHHVUNC-DOZBRYHWSA-N 0 1 409.555 4.592 50 30 HJEAMN CC(C)c1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2cccs2)s1 ZINC000013733142 560827758 /nfs/dbraw/zinc/82/77/58/560827758.db2.gz ZEEAZBFEJROLCQ-CYBMUJFWSA-N 0 1 417.537 4.567 50 30 HJEAMN O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccccc1Cl)c1ccc(F)cc1 ZINC000000934475 568751719 /nfs/dbraw/zinc/75/17/19/568751719.db2.gz IYDDBJKZYXJJKD-INIZCTEOSA-N 0 1 414.845 4.719 50 30 HJEAMN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccccc2F)cc1 ZINC000001132801 569007831 /nfs/dbraw/zinc/00/78/31/569007831.db2.gz JBRKCPWCHBRLRL-OAQYLSRUSA-N 0 1 421.424 4.596 50 30 HJEAMN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2F)no1 ZINC000006295265 569038189 /nfs/dbraw/zinc/03/81/89/569038189.db2.gz OMKJVMZZFXWPQO-SFHVURJKSA-N 0 1 412.804 4.558 50 30 HJEAMN CCOc1cccc(-c2n[nH]c(=S)n2N=Cc2ccc(Br)cc2)c1 ZINC000005900775 569072065 /nfs/dbraw/zinc/07/20/65/569072065.db2.gz ORQOTHVAVFBHOA-YBFXNURJSA-N 0 1 403.305 4.651 50 30 HJEAMN Cc1cccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(Cl)cc2)n1 ZINC000006813373 569136837 /nfs/dbraw/zinc/13/68/37/569136837.db2.gz AXHQBIDRWJWHDU-GOSISDBHSA-N 0 1 410.882 4.888 50 30 HJEAMN Cc1c(C)n(Cc2ccco2)c(NC(=O)CN(C)[C@@H]2CCCc3ccccc32)c1C#N ZINC000007454395 569239654 /nfs/dbraw/zinc/23/96/54/569239654.db2.gz DZQMPFOOJYWJLQ-HSZRJFAPSA-N 0 1 416.525 4.566 50 30 HJEAMN 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403.305 4.651 50 30 HJEAMN Cc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)C(=O)C(=O)N2Cc2cccnc2)cc1 ZINC000006309401 569038628 /nfs/dbraw/zinc/03/86/28/569038628.db2.gz WTHFBIMHZDSRLR-PSVMIJIFSA-N 0 1 410.473 4.568 50 30 HJEAMN CCOc1cccc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)c1O ZINC000252429305 569285364 /nfs/dbraw/zinc/28/53/64/569285364.db2.gz AZSJZKVOKRNQEA-UHFFFAOYSA-N 0 1 413.521 4.512 50 30 HJEAMN CCCCN1C(=O)C(=O)C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(Cl)cc1 ZINC000009089476 571220324 /nfs/dbraw/zinc/22/03/24/571220324.db2.gz VCQAOCFHZSZWPF-GOSISDBHSA-N 0 1 414.845 4.627 50 30 HJEAMN CC(C)c1ccc([C@@H]2C(C(=O)c3cccs3)C(=O)C(=O)N2Cc2cccnc2)cc1 ZINC000102401950 519839516 /nfs/dbraw/zinc/83/95/16/519839516.db2.gz DYORMUALZZJDHI-JBCNATCCSA-N 0 1 418.518 4.888 50 30 HJEAMN CC1(C)C(=O)N(c2ccccc2)/C(=N/C23CC4CC(CC(C4)C2)C3)[C@H]1N1CCCC1 ZINC000021152070 520238969 /nfs/dbraw/zinc/23/89/69/520238969.db2.gz OLXJYCNRJAMSOT-CYSAALDASA-N 0 1 405.586 4.891 50 30 HJEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(C)cc2)cc1F ZINC000026458912 523565446 /nfs/dbraw/zinc/56/54/46/523565446.db2.gz JWERLFICFXTTPN-NRFANRHFSA-N 0 1 421.424 4.514 50 30 HJEAMN COc1ccccc1/C=N/N=C1/SC(C)C(=O)N1Cc1cccc2ccccc21 ZINC000031870578 524324059 /nfs/dbraw/zinc/32/40/59/524324059.db2.gz ZVGBBXYACOJTPT-YSZAJZJBSA-N 0 1 403.507 4.702 50 30 HJEAMN O=C(NC[C@H]1CCCO1)N1c2ccccc2N=C2CCCC(=O)C2[C@H]1c1cccs1 ZINC000021722382 526599045 /nfs/dbraw/zinc/59/90/45/526599045.db2.gz AXVJVKKURUBIMN-IVZQSRNASA-N 0 1 423.538 4.617 50 30 HJEAMN COc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O ZINC000001305096 557254642 /nfs/dbraw/zinc/25/46/42/557254642.db2.gz UHCONLRSHXQHRS-FQEVSTJZSA-N 0 1 409.442 4.531 50 30 HJEAMN O=C(C1=C(O)C(=O)N(c2cccnc2)[C@H]1c1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000005061720 557632851 /nfs/dbraw/zinc/63/28/51/557632851.db2.gz XHHGIDYTRMAACT-IBGZPJMESA-N 0 1 408.816 4.657 50 30 HJEAMN O=[N+]([O-])c1ccc(N=NCCSc2nc3ccc4ccccc4c3[nH]2)c([N+](=O)[O-])c1 ZINC000005314069 557644449 /nfs/dbraw/zinc/64/44/49/557644449.db2.gz LYRYWUHIIZEGNS-AWQFTUOYSA-N 0 1 422.426 4.723 50 30 HJEAMN O=C(C1=C(O)C(=O)N(c2cccnc2)[C@H]1c1cccc(F)c1)c1ccc(Cl)cc1 ZINC000005446485 557654233 /nfs/dbraw/zinc/65/42/33/557654233.db2.gz HAIXRMUXEBJWAM-IBGZPJMESA-N 0 1 408.816 4.657 50 30 HJEAMN Brc1cccc(/C=N/N2CCN(Cc3cccc4ccccc43)CC2)c1 ZINC000019773299 558280586 /nfs/dbraw/zinc/28/05/86/558280586.db2.gz QZWVNVNJWPVUKH-LFVJCYFKSA-N 0 1 408.343 4.754 50 30 HJEAMN Cc1ccc(SCc2cc(=O)[n-]c(NC(=[NH2+])Nc3ccc(C(C)C)cc3)n2)cc1 ZINC000012653130 558444241 /nfs/dbraw/zinc/44/42/41/558444241.db2.gz LDHVBNPBJSBSOB-UHFFFAOYSA-N 0 1 407.543 4.552 50 30 HJEAMN CC(=NN=c1cc(C)[nH]c(NCc2ccccc2)n1)c1ccc(Br)cc1 ZINC000004811828 559069333 /nfs/dbraw/zinc/06/93/33/559069333.db2.gz HKRWPWVLPVBOCO-MFKUBSTISA-N 0 1 410.319 4.996 50 30 HJEAMN CCCCC1S/C(=N/N=C/c2cccs2)N(Cc2ccc(OC)cc2)C1=O ZINC000005047243 559236811 /nfs/dbraw/zinc/23/68/11/559236811.db2.gz UYSLOHMVNMXYIO-RXSWUABFSA-N 0 1 401.557 4.781 50 30 HJEAMN CCCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@@H]1c1c(F)cccc1Cl ZINC000101284466 560790521 /nfs/dbraw/zinc/79/05/21/560790521.db2.gz VKOYFPOUMOSNIK-SFHVURJKSA-N 0 1 421.904 4.658 50 30 HJEAMN Cc1cc(C)c(NC(=O)COC(=O)c2cccc3c2/C(=N/O)c2ccccc2-3)c(C)c1 ZINC000020344431 568599472 /nfs/dbraw/zinc/59/94/72/568599472.db2.gz IDSZVYZYWMNCHL-SOYKGTTHSA-N 0 1 414.461 4.614 50 30 HJEAMN O=C(c1cccc(Cl)c1)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1 ZINC000096309721 568724225 /nfs/dbraw/zinc/72/42/25/568724225.db2.gz QJVCYWQHDBUKSU-UHFFFAOYSA-N 0 1 423.948 4.589 50 30 biogenic HJEAMN Cc1ccc(N=C2CC(=NS(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1C ZINC000013143552 569211484 /nfs/dbraw/zinc/21/14/84/569211484.db2.gz RCJXRPXEAUYXLA-LYBHJNIJSA-N 0 1 422.531 4.735 50 30 HJEAMN COc1ccc(-c2nc(SCc3c(F)cccc3Cl)[nH]c(=O)c2C#N)cc1 ZINC000054749242 569312130 /nfs/dbraw/zinc/31/21/30/569312130.db2.gz VIHKJCFUNYHDSW-UHFFFAOYSA-N 0 1 401.850 4.814 50 30 HJEAMN O=C(c1ccccc1)C1C(=O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccccc1 ZINC000008738018 571109945 /nfs/dbraw/zinc/10/99/45/571109945.db2.gz XETVIEMFFOPXLR-DEOSSOPVSA-N 0 1 422.484 4.989 50 30 HJEAMN CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000008895194 571143256 /nfs/dbraw/zinc/14/32/56/571143256.db2.gz SSBHNEDDRBEJRW-LJQANCHMSA-N 0 1 424.478 4.616 50 30 HJEAMN Cc1ccc(-c2nc(SCC(=O)Nc3cccc(Cl)c3C)[nH]c(=O)c2C#N)cc1 ZINC000009042098 571214930 /nfs/dbraw/zinc/21/49/30/571214930.db2.gz BXUMNCRXXIANBS-UHFFFAOYSA-N 0 1 424.913 4.722 50 30 HJEAMN CCOc1ccc(-c2n[nH]c(=S)n2N=Cc2cc(Br)ccc2F)cc1 ZINC000009088045 571220116 /nfs/dbraw/zinc/22/01/16/571220116.db2.gz GSCYEBNSXFIZQL-KEBDBYFISA-N 0 1 421.295 4.790 50 30 HJEAMN CCCCC1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N(Cc2ccccc2C)C1=O ZINC000009334845 571248947 /nfs/dbraw/zinc/24/89/47/571248947.db2.gz VUEYFAFZKFQHEA-ZNVYLOEZSA-N 0 1 424.526 4.928 50 30 HJEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000009375289 571252707 /nfs/dbraw/zinc/25/27/07/571252707.db2.gz XPVCBLACBINRAV-GOSISDBHSA-N 0 1 420.292 4.608 50 30 HJEAMN COc1ccccc1[C@@H]1C(C(=O)c2ccc(Cl)cc2)C(=O)C(=O)N1Cc1ccco1 ZINC000009427890 571257869 /nfs/dbraw/zinc/25/78/69/571257869.db2.gz KFYVKQWUMHBIDI-HXUWFJFHSA-N 0 1 423.852 4.720 50 30 HJEAMN CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 ZINC000097944576 519978289 /nfs/dbraw/zinc/97/82/89/519978289.db2.gz FATIFDFNPJKUBQ-UHFFFAOYSA-N 0 1 418.563 4.665 50 30 HJEAMN CCCCCNc1nc2ccccc2nc1C(C#N)S(=O)(=O)c1ccc(C)cc1 ZINC000032828647 520228835 /nfs/dbraw/zinc/22/88/35/520228835.db2.gz GADIGZKNWYEGAB-FQEVSTJZSA-N 0 1 408.527 4.579 50 30 HJEAMN CCC1S/C(=N\N=C\c2ccc(Cl)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000051366862 523606355 /nfs/dbraw/zinc/60/63/55/523606355.db2.gz AETFSMINIPKYHT-JCAVJTNVSA-N 0 1 401.919 4.593 50 30 HJEAMN COc1ccccc1[C@H]1C(C(=O)c2ccc(Cl)cc2)C(=O)C(=O)N1Cc1ccco1 ZINC000102618065 524802413 /nfs/dbraw/zinc/80/24/13/524802413.db2.gz WABKWRRPWGWEBA-NHFXJNLRSA-N 0 1 423.852 4.564 50 30 HJEAMN O=C(c1ccccc1)C1C(=O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccc(F)cc1 ZINC000004149771 557520597 /nfs/dbraw/zinc/52/05/97/557520597.db2.gz TVMXZVFDJIWAHC-JOCHJYFZSA-N 0 1 401.437 4.647 50 30 HJEAMN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccco2)sc1C ZINC000009186720 557825375 /nfs/dbraw/zinc/82/53/75/557825375.db2.gz RUZSFIAAUQZQPJ-INIZCTEOSA-N 0 1 414.870 4.789 50 30 HJEAMN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000017138032 558823573 /nfs/dbraw/zinc/82/35/73/558823573.db2.gz RBBMBHXBFROTTH-KRWDZBQOSA-N 0 1 410.882 4.888 50 30 HJEAMN CCCC(=O)NC(Nc1ccc(OC(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F ZINC000098049054 559032741 /nfs/dbraw/zinc/03/27/41/559032741.db2.gz LWWLMKSUBRRKRO-UHFFFAOYSA-N 0 1 412.252 4.734 50 30 HJEAMN Cc1cc(C)nc(N=C(NC(=S)Nc2cccc(Cl)c2C)NC2CCCC2)n1 ZINC000005274183 560561218 /nfs/dbraw/zinc/56/12/18/560561218.db2.gz CKSVRKSAZJPIOP-UHFFFAOYSA-N 0 1 416.982 4.752 50 30 HJEAMN CCCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@H]1c1c(F)cccc1Cl ZINC000101284470 560790526 /nfs/dbraw/zinc/79/05/26/560790526.db2.gz VKOYFPOUMOSNIK-GOSISDBHSA-N 0 1 421.904 4.658 50 30 HJEAMN C=CCC[C@H](O)CN(Cc1ccc(F)cc1)C[C@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000104984695 560859156 /nfs/dbraw/zinc/85/91/56/560859156.db2.gz XSDSKALTTVZUEE-FCHUYYIVSA-N 0 1 416.924 4.801 50 30 HJEAMN O=C(COc1ccc(Cl)cc1)Nc1nc(-c2ccccc2Br)n[nH]1 ZINC000008115315 568974354 /nfs/dbraw/zinc/97/43/54/568974354.db2.gz ROOIQVSXVSMDFE-UHFFFAOYSA-N 0 1 407.655 4.555 50 30 HJEAMN CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2ccccc2)CC1 ZINC000019706990 569428538 /nfs/dbraw/zinc/42/85/38/569428538.db2.gz GETZRAQHNZISHL-UHFFFAOYSA-N 0 1 409.537 4.552 50 30 HJEAMN COC(=O)c1nn(-c2ccccc2)c(Sc2cccc(C(F)(F)F)c2)c1/C=N/O ZINC000008782044 571119197 /nfs/dbraw/zinc/11/91/97/571119197.db2.gz WRNPYKJAXRFSFF-FOKLQQMPSA-N 0 1 421.400 4.637 50 30 HJEAMN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000009272436 571244468 /nfs/dbraw/zinc/24/44/68/571244468.db2.gz SXKIAWCZRRRSFP-FQEVSTJZSA-N 0 1 423.852 4.720 50 30 HJEAMN CCCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)cc1 ZINC000009412593 571255981 /nfs/dbraw/zinc/25/59/81/571255981.db2.gz FHCKITZRNNDETB-FQEVSTJZSA-N 0 1 422.437 4.538 50 30 HJEAMN C=CCc1c(C)nc2c(-c3ccccc3)cnn2c1N1CCN(Cc2ccccc2)CC1 ZINC000054284528 519122792 /nfs/dbraw/zinc/12/27/92/519122792.db2.gz LHAFTJXSZPDGHF-UHFFFAOYSA-N 0 1 423.564 4.755 50 30 HJEAMN CCCCC1S/C(=N\N=C\c2ccccc2OC)N(Cc2ccc(F)cc2)C1=O ZINC000033563311 521120401 /nfs/dbraw/zinc/12/04/01/521120401.db2.gz BPHVHZOEVDJPMK-KVZWLNNISA-N 0 1 413.518 4.859 50 30 HJEAMN C[C@@H]1CCCC[N@H+]1Cc1c2c(ccc1[O-])C(=O)/C(=C\c1cn(C)c3ccccc13)O2 ZINC000020647243 524116395 /nfs/dbraw/zinc/11/63/95/524116395.db2.gz OFZIQMLPDKGXPI-DXRSZSRVSA-N 0 1 402.494 4.875 50 30 HJEAMN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(F)cc2)cc1F ZINC000006553803 557707627 /nfs/dbraw/zinc/70/76/27/557707627.db2.gz PSAKXKUTUXJMAW-FQEVSTJZSA-N 0 1 409.388 4.645 50 30 HJEAMN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)cc1)c1ccccc1 ZINC000006813723 557724654 /nfs/dbraw/zinc/72/46/54/557724654.db2.gz KHIPWQVMLIYEBJ-FQEVSTJZSA-N 0 1 404.853 4.514 50 30 HJEAMN O=C(c1cccs1)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)cc1 ZINC000006813494 557724667 /nfs/dbraw/zinc/72/46/67/557724667.db2.gz GVAPEOMVWWDVMJ-GOSISDBHSA-N 0 1 410.882 4.575 50 30 HJEAMN O=C(c1ccccc1)C1C(=O)C(=O)N(CCc2ccccc2)[C@H]1c1cccc(F)c1 ZINC000009012972 557819086 /nfs/dbraw/zinc/81/90/86/557819086.db2.gz UZTZOOYJDYGFCZ-QFIPXVFZSA-N 0 1 401.437 4.647 50 30 HJEAMN CCCCCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccc(N(C)C)cc1 ZINC000009014134 557819488 /nfs/dbraw/zinc/81/94/88/557819488.db2.gz WYVMLZQSFVHMQL-JOCHJYFZSA-N 0 1 406.526 4.911 50 30 HJEAMN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1F ZINC000009334511 557837643 /nfs/dbraw/zinc/83/76/43/557837643.db2.gz SADSZQXCPGAXAS-HXUWFJFHSA-N 0 1 422.843 4.653 50 30 HJEAMN Cc1nn(-c2ccccc2)c(C)c1/C=N/N1CCN(Cc2cccc3ccccc32)CC1 ZINC000019773263 558280575 /nfs/dbraw/zinc/28/05/75/558280575.db2.gz KJOXUXJQUUAUKG-TURZUDJPSA-N 0 1 423.564 4.794 50 30 HJEAMN N#Cc1c2c(sc1NC(=O)CCNC1(c3nccs3)CCCC1)CCCCC2 ZINC000072308878 558771681 /nfs/dbraw/zinc/77/16/81/558771681.db2.gz ZKEMVFMLBAOLML-UHFFFAOYSA-N 0 1 414.600 4.733 50 30 HJEAMN CC(C)c1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2cccs2)s1 ZINC000013733139 558861185 /nfs/dbraw/zinc/86/11/85/558861185.db2.gz ZEEAZBFEJROLCQ-ZDUSSCGKSA-N 0 1 417.537 4.567 50 30 HJEAMN O=[N+]([O-])c1cccc(/N=C/c2cc(Br)cc(Br)c2O)c1 ZINC000086040678 559058368 /nfs/dbraw/zinc/05/83/68/559058368.db2.gz STLNRTRPBCQCLO-FRKPEAEDSA-N 0 1 400.026 4.576 50 30 HJEAMN CCOC(=O)C(N=Nc1cccc(Cl)c1)C(=O)CSc1ccc(Cl)cc1 ZINC000095626677 559087795 /nfs/dbraw/zinc/08/77/95/559087795.db2.gz PVCCIGWUJUBDNK-XLNRJJMWSA-N 0 1 411.310 4.686 50 30 HJEAMN CCCCc1ccc(CC2S/C(=N/N=C/c3ccccc3OCCC)NC2=O)cc1 ZINC000005546151 560607612 /nfs/dbraw/zinc/60/76/12/560607612.db2.gz JNSUDHSPUQTGCJ-YALBQKEFSA-N 0 1 423.582 4.982 50 30 HJEAMN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]nc(C)c2[C@H]3c2ccccc2)cc1OC 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/nfs/dbraw/zinc/72/11/57/557721157.db2.gz RBCUJXNEDHGTOQ-HSZRJFAPSA-N 0 1 413.473 4.516 50 30 biogenic HJEAMN C=CCN1C(=O)C(=O)C(C(=O)c2ccc(OCC)c(Cl)c2)[C@H]1c1ccccc1F ZINC000002705496 557743725 /nfs/dbraw/zinc/74/37/25/557743725.db2.gz UUSHAYPCNPJRGM-LJQANCHMSA-N 0 1 415.848 4.642 50 30 HJEAMN O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000008738652 557803302 /nfs/dbraw/zinc/80/33/02/557803302.db2.gz MBYWBMXSHGPUIH-MRXNPFEDSA-N 0 1 414.845 4.719 50 30 HJEAMN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCC)[C@H]2c2cccc(OC)c2)cc1 ZINC000016741463 558803567 /nfs/dbraw/zinc/80/35/67/558803567.db2.gz HMGIZABZAKADMW-QFIPXVFZSA-N 0 1 421.493 4.638 50 30 HJEAMN COc1ccccc1/C=C1\Oc2c(ccc([O-])c2C[N@@H+](C)Cc2ccccc2)C1=O ZINC000013554251 558843385 /nfs/dbraw/zinc/84/33/85/558843385.db2.gz RYKZMSUEUGNRBU-UCQKPKSFSA-N 0 1 401.462 4.649 50 30 HJEAMN O=S(=O)(c1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1)N1CCCCC1 ZINC000096316622 559109704 /nfs/dbraw/zinc/10/97/04/559109704.db2.gz YHNZWTOHFSOLOA-CIAFOILYSA-N 0 1 413.326 4.624 50 30 HJEAMN Cc1ccc(N=C2CC(=NS(=O)(=O)c3cccs3)c3ccccc3C2=O)c(C)c1 ZINC000100822221 559141179 /nfs/dbraw/zinc/14/11/79/559141179.db2.gz LCGOLHKLWOZZSZ-CLCOLTQESA-N 0 1 422.531 4.735 50 30 HJEAMN CCCCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000004869723 559193990 /nfs/dbraw/zinc/19/39/90/559193990.db2.gz ITRAJHKCAHTDHV-FQEVSTJZSA-N 0 1 412.917 4.784 50 30 HJEAMN COc1ccc(/C=N/N=C2/SC(C)C(=O)N2Cc2cccc3ccccc32)cc1 ZINC000004937879 559211181 /nfs/dbraw/zinc/21/11/81/559211181.db2.gz VWXCDUOXEPICLJ-XCERHALYSA-N 0 1 403.507 4.702 50 30 HJEAMN CCCCOc1ccccc1/C=N/N=C1\NC(=O)C(Cc2ccc(CC)cc2)S1 ZINC000005546143 560607627 /nfs/dbraw/zinc/60/76/27/560607627.db2.gz IJTAVIBLHHVUNC-KCOUNZPASA-N 0 1 409.555 4.592 50 30 HJEAMN CCCCc1ccc(CC2S/C(=N/N=C/c3ccccc3OCCC)NC2=O)cc1 ZINC000005546154 560607631 /nfs/dbraw/zinc/60/76/31/560607631.db2.gz JNSUDHSPUQTGCJ-ALAMRGAJSA-N 0 1 423.582 4.982 50 30 HJEAMN O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1c(F)cccc1Cl)n1ncnc1N2 ZINC000018197350 560782878 /nfs/dbraw/zinc/78/28/78/560782878.db2.gz KVOSSHHOXMEXHV-XTZNXHDOSA-N 0 1 400.866 4.548 50 30 HJEAMN O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1c(F)cccc1Cl)n1ncnc1N2 ZINC000018197352 560782932 /nfs/dbraw/zinc/78/29/32/560782932.db2.gz KVOSSHHOXMEXHV-YPMLDQLKSA-N 0 1 400.866 4.548 50 30 HJEAMN CC(C)c1ccc([C@H]2C(C(=O)c3cccs3)C(=O)C(=O)N2Cc2cccnc2)cc1 ZINC000102401951 560810666 /nfs/dbraw/zinc/81/06/66/560810666.db2.gz DYORMUALZZJDHI-MRJHHRETSA-N 0 1 418.518 4.888 50 30 HJEAMN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(C)cc2)no1 ZINC000102707079 560820621 /nfs/dbraw/zinc/82/06/21/560820621.db2.gz ASPHLRNLKBRIFK-LFVOPCPISA-N 0 1 408.841 4.571 50 30 HJEAMN C[N@@H+](Cc1ccccc1)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)O2 ZINC000020533354 568629654 /nfs/dbraw/zinc/62/96/54/568629654.db2.gz RATFXMYCNLGULU-XKZIYDEJSA-N 0 1 416.433 4.549 50 30 HJEAMN N#Cc1c(=O)[nH]c(Nc2ccc(Cl)cc2)nc1-c1ccc(OC(F)(F)F)cc1 ZINC000096179368 568702517 /nfs/dbraw/zinc/70/25/17/568702517.db2.gz GTOYKVBYJWWQEB-UHFFFAOYSA-N 0 1 406.751 4.604 50 30 HJEAMN O=S(=O)(Nc1cccc(C#Cc2cccs2)c1)c1ccccc1C(F)(F)F ZINC000012560626 568858381 /nfs/dbraw/zinc/85/83/81/568858381.db2.gz QGDSJXYYPCJGNG-UHFFFAOYSA-N 0 1 407.438 4.968 50 30 HJEAMN N#Cc1ccccc1Sc1ccccc1C(=O)N[C@@H]1CCN(Cc2ccccc2)C1 ZINC000007983907 568964015 /nfs/dbraw/zinc/96/40/15/568964015.db2.gz OBUGMWDRYNWQEN-OAQYLSRUSA-N 0 1 413.546 4.714 50 30 HJEAMN Cc1c(C)n(Cc2cccs2)c(NC(=O)CN2CCC[C@H]3CCCC[C@@H]32)c1C#N ZINC000008314517 568989597 /nfs/dbraw/zinc/98/95/97/568989597.db2.gz BSOXWLWYVMBUAA-NQIIRXRSSA-N 0 1 410.587 4.680 50 30 HJEAMN CC(C)COc1ccc(/C=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1 ZINC000006409377 569047130 /nfs/dbraw/zinc/04/71/30/569047130.db2.gz HHWAJEIOHLQOCA-BUVRLJJBSA-N 0 1 409.511 4.668 50 30 HJEAMN O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000104187649 569050352 /nfs/dbraw/zinc/05/03/52/569050352.db2.gz IJRLLKFEXDWBSI-IBOXJLQUSA-N 0 1 414.845 4.562 50 30 HJEAMN C=CCN1C(=O)c2n[nH]c(-c3c(C)cc(C)cc3O)c2[C@H]1c1cccc(OCC)c1 ZINC000006743312 569107913 /nfs/dbraw/zinc/10/79/13/569107913.db2.gz CNHDOXHETNNYEG-HSZRJFAPSA-N 0 1 403.482 4.529 50 30 HJEAMN CC(C)c1ccc([C@H]2C(C(=O)c3cccs3)C(=O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000006782334 569120461 /nfs/dbraw/zinc/12/04/61/569120461.db2.gz CVPUNFTWQMQUAK-XLIONFOSSA-N 0 1 411.523 4.629 50 30 HJEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccco2)cc1 ZINC000013127468 569211339 /nfs/dbraw/zinc/21/13/39/569211339.db2.gz HZWLCERKQSGFRA-SFHVURJKSA-N 0 1 424.478 4.535 50 30 HJEAMN COc1cc([N+](=O)[O-])cc(C=Nc2cccc(-c3cc4ccccc4oc3=O)c2)c1O ZINC000252614455 569301216 /nfs/dbraw/zinc/30/12/16/569301216.db2.gz JJRJBIYPUBQCGV-UHFFFAOYSA-N 0 1 416.389 4.833 50 30 HJEAMN Cc1[nH]c(SCC(=O)Nc2[nH]c(Cc3ccccc3)c(C)c2C#N)nc1CC(C)C ZINC000012372022 569400493 /nfs/dbraw/zinc/40/04/93/569400493.db2.gz QSXHVBKTIOSHDV-UHFFFAOYSA-N 0 1 421.570 4.746 50 30 HJEAMN Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)[nH]c1-c1ccccc1 ZINC000009191698 571235561 /nfs/dbraw/zinc/23/55/61/571235561.db2.gz GSHUNZROENGUTO-UHFFFAOYSA-N 0 1 408.552 4.928 50 30 HJEAMN O=C(c1ccco1)C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@@H]1c1ccccc1 ZINC000009271239 571244326 /nfs/dbraw/zinc/24/43/26/571244326.db2.gz LNKCPKIZFKOFDB-GOSISDBHSA-N 0 1 420.421 4.811 50 30 HJEAMN O=C(c1ccco1)C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@H]1c1ccccc1 ZINC000009271240 571244372 /nfs/dbraw/zinc/24/43/72/571244372.db2.gz LNKCPKIZFKOFDB-SFHVURJKSA-N 0 1 420.421 4.811 50 30 HJEAMN CCOC(=O)c1c(/N=C/c2cc([N+](=O)[O-])cc(OCC)c2O)sc2c1CCCC2 ZINC000034858057 521376167 /nfs/dbraw/zinc/37/61/67/521376167.db2.gz PTEPMQWKUBGXCS-SRZZPIQSSA-N 0 1 418.471 4.567 50 30 HJEAMN Cc1ccc(-c2csc(C(C#N)C(=O)c3ccc4c(c3)NC(=O)CS4)n2)cc1 ZINC000041513879 525785895 /nfs/dbraw/zinc/78/58/95/525785895.db2.gz VACLZWHRQMVCJL-OAHLLOKOSA-N 0 1 405.504 4.653 50 30 HJEAMN N#CC(c1nc2ccccc2nc1NC1CCCCC1)S(=O)(=O)c1ccc(F)cc1 ZINC000032765221 526498446 /nfs/dbraw/zinc/49/84/46/526498446.db2.gz LSDBSJSVUDVCTP-FQEVSTJZSA-N 0 1 424.501 4.552 50 30 HJEAMN CCc1n[nH]c(=S)n1N=Cc1ccc(OCc2ccccc2Cl)c(OC)c1 ZINC000005962056 557682836 /nfs/dbraw/zinc/68/28/36/557682836.db2.gz QYEVOCIVWCPJDK-SRZZPIQSSA-N 0 1 402.907 4.626 50 30 HJEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000009375228 557841053 /nfs/dbraw/zinc/84/10/53/557841053.db2.gz BYUMOCUUBFAQMY-SFHVURJKSA-N 0 1 420.292 4.608 50 30 HJEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000017917080 558828755 /nfs/dbraw/zinc/82/87/55/558828755.db2.gz VOMDHQFFUWKRIU-JOCHJYFZSA-N 0 1 421.537 4.907 50 30 HJEAMN C[C@@H]1C[C@H](C)C[N@H+](Cc2c3c(ccc2[O-])C(=O)/C(=C/c2c[nH]c4ccccc24)O3)C1 ZINC000013680914 558854552 /nfs/dbraw/zinc/85/45/52/558854552.db2.gz NQZQNGUVDSIXDN-OZQRMPCGSA-N 0 1 402.494 4.968 50 30 HJEAMN COc1cccc(/C=C2\Oc3c(ccc([O-])c3C[N@@H+]3C[C@H](C)C[C@H](C)C3)C2=O)c1OC ZINC000013681580 558854725 /nfs/dbraw/zinc/85/47/25/558854725.db2.gz GYIKUMODMFEJBP-ZOJNTWNKSA-N 0 1 423.509 4.504 50 30 biogenic HJEAMN CCOc1cc([C@@H]2C3C(=O)CCCC3=Nc3ccccc3N2C(=O)CC)ccc1O ZINC000004663330 558875091 /nfs/dbraw/zinc/87/50/91/558875091.db2.gz CQFDKDOUVRMURT-XMMPIXPASA-N 0 1 406.482 4.708 50 30 HJEAMN N=C(Cc1cccc2ccccc21)NOC(=O)COc1ccc(Cl)cc1Cl ZINC000004812393 559069404 /nfs/dbraw/zinc/06/94/04/559069404.db2.gz LREVBPGQNXKTLW-UHFFFAOYSA-N 0 1 403.265 4.584 50 30 HJEAMN O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1c(F)cccc1Cl)n1ncnc1N2 ZINC000018197348 560782928 /nfs/dbraw/zinc/78/29/28/560782928.db2.gz KVOSSHHOXMEXHV-MGNBDDOMSA-N 0 1 400.866 4.548 50 30 HJEAMN Cc1ccc(C(=O)C=C(O)C(=O)Nc2cc(C)c(C)cc2Br)c(C)c1 ZINC000101355133 560792282 /nfs/dbraw/zinc/79/22/82/560792282.db2.gz GZOPYSQELKHDPJ-GRSHGNNSSA-N 0 1 402.288 4.946 50 30 HJEAMN COc1ccccc1[C@@H]1C(C(=O)c2ccc(Cl)cc2)C(=O)C(=O)N1Cc1ccco1 ZINC000102618057 560818169 /nfs/dbraw/zinc/81/81/69/560818169.db2.gz WABKWRRPWGWEBA-YDJIHCHBSA-N 0 1 423.852 4.564 50 30 HJEAMN CCCCCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000102801508 560828637 /nfs/dbraw/zinc/82/86/37/560828637.db2.gz IJZSJTMMSZJESY-MOBKVPTQSA-N 0 1 406.526 4.755 50 30 HJEAMN C=CCC[C@@H](O)CN(Cc1ccc(F)cc1)C[C@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000104984697 560859171 /nfs/dbraw/zinc/85/91/71/560859171.db2.gz XSDSKALTTVZUEE-FGZHOGPDSA-N 0 1 416.924 4.801 50 30 HJEAMN O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 ZINC000000934474 568751638 /nfs/dbraw/zinc/75/16/38/568751638.db2.gz FEVXRRLOHFCPSF-MRXNPFEDSA-N 0 1 414.845 4.719 50 30 HJEAMN O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccccc1Cl)c1ccc(F)cc1 ZINC000000934476 568751700 /nfs/dbraw/zinc/75/17/00/568751700.db2.gz IYDDBJKZYXJJKD-MRXNPFEDSA-N 0 1 414.845 4.719 50 30 HJEAMN O=S(=O)(Nc1ccccn1)c1ccc(/N=C/c2ccc3c4c(cccc42)CC3)cc1 ZINC000004004653 568933061 /nfs/dbraw/zinc/93/30/61/568933061.db2.gz YSTAFYIDMIPTFL-WGOQTCKBSA-N 0 1 413.502 4.885 50 30 HJEAMN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccccc2F)cc1 ZINC000001132799 569007793 /nfs/dbraw/zinc/00/77/93/569007793.db2.gz JBRKCPWCHBRLRL-NRFANRHFSA-N 0 1 421.424 4.596 50 30 HJEAMN CCCCCCN1C(=O)C(=O)C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000006149630 569014987 /nfs/dbraw/zinc/01/49/87/569014987.db2.gz RNZCVRXFHPCWIC-QFIPXVFZSA-N 0 1 423.509 4.868 50 30 HJEAMN CCCCCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccc2c(c1)OCO2 ZINC000006149626 569015003 /nfs/dbraw/zinc/01/50/03/569015003.db2.gz QRRZVCIKMWROCI-OAQYLSRUSA-N 0 1 407.466 4.574 50 30 HJEAMN C[C@H](Sc1nc(-c2ccccc2)n[nH]1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009908760 569251743 /nfs/dbraw/zinc/25/17/43/569251743.db2.gz XNMIWHUETXHAOI-ZDUSSCGKSA-N 0 1 423.567 4.793 50 30 HJEAMN Cc1nc2ccc(N=Cc3cc(Br)c(Br)cc3O)cc2[nH]1 ZINC000252626779 569310741 /nfs/dbraw/zinc/31/07/41/569310741.db2.gz RFNSFLQKYALFLM-UHFFFAOYSA-N 0 1 409.081 4.853 50 30 HJEAMN Cc1ccc2nc(SCC(=O)N(CCC#N)c3cccc(C(F)(F)F)c3)[nH]c2c1 ZINC000009491298 571262745 /nfs/dbraw/zinc/26/27/45/571262745.db2.gz KBJQCLYSHYFUDS-UHFFFAOYSA-N 0 1 418.444 4.929 50 30 HJEAMN O=C1OC(C2C(=O)C(=O)N(c3ccccc3)[C@H]2c2ccccc2)=CC1=Nc1ccccc1 ZINC000001445620 557266038 /nfs/dbraw/zinc/26/60/38/557266038.db2.gz FNRUUVGJCOMFJO-OKRIBVEGSA-N 0 1 422.440 4.800 50 30 HJEAMN COc1cc(O)c(C(=O)/C=C/c2ccc(OCc3ccccc3)c(OC)c2)c(OC)c1 ZINC000004252491 557532350 /nfs/dbraw/zinc/53/23/50/557532350.db2.gz UEPQVEVLUOQYGC-PKNBQFBNSA-N 0 1 420.461 4.893 50 30 HJEAMN Cc1ccc2cc(CN3CCCN(Cc4ccc(C#N)cc4)CC3)c(Cl)nc2c1 ZINC000022935047 558360092 /nfs/dbraw/zinc/36/00/92/558360092.db2.gz JZNDKXVXKABRCW-UHFFFAOYSA-N 0 1 404.945 4.776 50 30 HJEAMN Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@@H]2c2ccc(F)cc2)no1 ZINC000013553057 558539905 /nfs/dbraw/zinc/53/99/05/558539905.db2.gz XWLBXPFPILLSRN-FQEVSTJZSA-N 0 1 418.380 4.651 50 30 HJEAMN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(F)cc2)cc1F ZINC000016731750 558802215 /nfs/dbraw/zinc/80/22/15/558802215.db2.gz PSAKXKUTUXJMAW-HXUWFJFHSA-N 0 1 409.388 4.645 50 30 HJEAMN CC(=O)N1c2ccccc2N=C2CC(C)(C)CC(=O)C2[C@@H]1c1ccc2c(c1)OCO2 ZINC000018107565 558831272 /nfs/dbraw/zinc/83/12/72/558831272.db2.gz ICHJCXINUHPOBX-QHCPKHFHSA-N 0 1 404.466 4.578 50 30 HJEAMN O=C(C[C@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(F)cc1 ZINC000100416776 559135027 /nfs/dbraw/zinc/13/50/27/559135027.db2.gz CMKQZXDAGIWUDM-HZYJKNPPSA-N 0 1 419.481 4.991 50 30 HJEAMN CC(=O)C(C(=O)Nc1c(C)cccc1C(C)C)=C1C(=O)c2ccccc2C(O)=C1Cl ZINC000100721579 559138358 /nfs/dbraw/zinc/13/83/58/559138358.db2.gz UIAABKFMHDYHBV-SFHVURJKSA-N 0 1 423.896 4.834 50 30 HJEAMN CCCCC1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N(Cc2ccccc2)C1=O ZINC000004955218 559216616 /nfs/dbraw/zinc/21/66/16/559216616.db2.gz HYDCBBQJRLGGNY-SQULJVTFSA-N 0 1 410.499 4.619 50 30 HJEAMN O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1cccs1)c1ccc(Cl)cc1 ZINC000005483229 560596442 /nfs/dbraw/zinc/59/64/42/560596442.db2.gz RNDOXZSRVKASER-AWEZNQCLSA-N 0 1 402.884 4.641 50 30 HJEAMN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(Cc2ccco2)[C@H]1c1ccccc1F ZINC000102606882 560817864 /nfs/dbraw/zinc/81/78/64/560817864.db2.gz KOFPEQHBFGFIHS-WOOAAIBNSA-N 0 1 411.816 4.694 50 30 HJEAMN CC(C)(C)c1cc(CN2CCN(c3cc(C#N)ccn3)CC2)c(O)c(C(C)(C)C)c1 ZINC000024634663 568443378 /nfs/dbraw/zinc/44/33/78/568443378.db2.gz GYPRMHLUQKHHCO-UHFFFAOYSA-N 0 1 406.574 4.576 50 30 HJEAMN CCCOc1ccccc1/C=N/N=C1\NC(=O)C(Cc2ccc(C(C)C)cc2)S1 ZINC000006891133 568463341 /nfs/dbraw/zinc/46/33/41/568463341.db2.gz DTYQMSPAENSJGB-MNQDVBFDSA-N 0 1 409.555 4.763 50 30 HJEAMN Cc1ccc(C)c([C@H](c2ccccc2)N2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1 ZINC000096183723 568703027 /nfs/dbraw/zinc/70/30/27/568703027.db2.gz URMRJHDZHJOKQA-SANMLTNESA-N 0 1 409.533 4.723 50 30 HJEAMN Cc1c(C)n(Cc2cccs2)c(NC(=O)CN2CCC[C@H]3CCCC[C@H]32)c1C#N ZINC000229987268 568716195 /nfs/dbraw/zinc/71/61/95/568716195.db2.gz BSOXWLWYVMBUAA-WIYYLYMNSA-N 0 1 410.587 4.680 50 30 HJEAMN CCC1S/C(=N\N=C\c2ccc(Br)cc2)N(Cc2ccccc2)C1=O ZINC000005791247 568733710 /nfs/dbraw/zinc/73/37/10/568733710.db2.gz IYSWZQWBFPRQDG-ILZOBUCISA-N 0 1 416.344 4.693 50 30 HJEAMN C=CCn1c(SCC2CCCCC2)nnc1C1CCN(Cc2ccccn2)CC1 ZINC000012247711 568994028 /nfs/dbraw/zinc/99/40/28/568994028.db2.gz WVHXIQVPWHRDRY-UHFFFAOYSA-N 0 1 411.619 4.911 50 30 HJEAMN CCOc1ccc(-c2n[nH]c(=S)n2N=Cc2ccccc2Br)cc1 ZINC000006351457 569045152 /nfs/dbraw/zinc/04/51/52/569045152.db2.gz WTELJGNQAHYKHC-YBFXNURJSA-N 0 1 403.305 4.651 50 30 HJEAMN O=S(=O)(Nc1ccccn1)c1ccc(N=Cc2ccc(Cl)c(Cl)c2)cc1 ZINC000252632277 569313500 /nfs/dbraw/zinc/31/35/00/569313500.db2.gz VSIIDUOKUMTEHU-UHFFFAOYSA-N 0 1 406.294 4.940 50 30 HJEAMN CCCCC1S/C(=N\N=C\c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C1=O ZINC000002263204 569325455 /nfs/dbraw/zinc/32/54/55/569325455.db2.gz NQDZYPDSFMAGPI-DJJQPEHWSA-N 0 1 413.518 4.859 50 30 HJEAMN CC(C)CN(CC(C)C)c1nc2ccccc2nc1C(C#N)C(=O)NC1CCCCC1 ZINC000002318749 569374312 /nfs/dbraw/zinc/37/43/12/569374312.db2.gz RXDLWFHTNVSGHX-FQEVSTJZSA-N 0 1 421.589 4.804 50 30 HJEAMN COc1ccccc1/C=N/N=C1\SC(C)C(=O)N1Cc1cccc2ccccc21 ZINC000002340176 569376306 /nfs/dbraw/zinc/37/63/06/569376306.db2.gz ZVGBBXYACOJTPT-FTBXNCMOSA-N 0 1 403.507 4.702 50 30 HJEAMN COc1ccc(-c2nc(NCc3c(OC)ccc4ccccc43)[nH]c(=O)c2C#N)cc1 ZINC000040130061 571182113 /nfs/dbraw/zinc/18/21/13/571182113.db2.gz QXFLLVXLVJMGFY-UHFFFAOYSA-N 0 1 412.449 4.503 50 30 HJEAMN Cc1c(C)c(C)c(S(=O)(=O)Nc2cc(-c3ccccc3)nn2CCC#N)c(C)c1C ZINC000004297029 557537097 /nfs/dbraw/zinc/53/70/97/557537097.db2.gz VJTJPQNBXKNZHI-UHFFFAOYSA-N 0 1 422.554 4.807 50 30 HJEAMN Cc1ccc(S(=O)(=O)Oc2ccccc2C=NNc2nc3ccccc3s2)cc1 ZINC000012354196 558386828 /nfs/dbraw/zinc/38/68/28/558386828.db2.gz XZFOUEIJEJOABQ-HYARGMPZSA-N 0 1 423.519 4.818 50 30 HJEAMN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCC)[C@H]2c2ccc(OC)cc2)cc1 ZINC000016741469 558803774 /nfs/dbraw/zinc/80/37/74/558803774.db2.gz CZASUDNBEAZCFH-QFIPXVFZSA-N 0 1 421.493 4.638 50 30 HJEAMN O=S(=O)(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(F)cc(F)c1 ZINC000097957573 559125135 /nfs/dbraw/zinc/12/51/35/559125135.db2.gz ODVXAJYNNCBOMZ-UHFFFAOYSA-N 0 1 405.266 4.803 50 30 HJEAMN O=S(=O)(Nc1cc(C(F)(F)F)ccc1C(F)(F)F)c1cc(F)cc(F)c1 ZINC000100007042 559128515 /nfs/dbraw/zinc/12/85/15/559128515.db2.gz GNVYOBYQQRVMAN-UHFFFAOYSA-N 0 1 405.266 4.803 50 30 HJEAMN CCCCCNC(=O)C(C#N)c1nc2ccccc2nc1N(CCCC)CCCC ZINC000004836753 559166189 /nfs/dbraw/zinc/16/61/89/559166189.db2.gz FUGAAHWPMNYICK-IBGZPJMESA-N 0 1 409.578 4.950 50 30 HJEAMN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2cccc(Cl)c2)no1 ZINC000102925173 560834223 /nfs/dbraw/zinc/83/42/23/560834223.db2.gz HFSSMRGYVRPMFG-WOOAAIBNSA-N 0 1 408.841 4.571 50 30 HJEAMN COc1ccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000103891085 560844823 /nfs/dbraw/zinc/84/48/23/560844823.db2.gz CBUJTHIQHAEXNJ-ABTRQFNXSA-N 0 1 411.457 4.878 50 30 HJEAMN N#Cc1ccccc1-c1ccc(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 ZINC000014855793 560869338 /nfs/dbraw/zinc/86/93/38/560869338.db2.gz RBOPSZGDFWLECT-UHFFFAOYSA-N 0 1 422.454 4.961 50 30 HJEAMN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CN(C)[C@H](C)c2ccccc2)c1C#N ZINC000015030545 568747041 /nfs/dbraw/zinc/74/70/41/568747041.db2.gz DWTCZOJUCSLZEU-HXUWFJFHSA-N 0 1 400.526 4.656 50 30 HJEAMN CCc1ccc(OCc2cc(C=Nn3c(=S)[nH]nc3C(F)F)ccc2OC)cc1 ZINC000002792320 568810050 /nfs/dbraw/zinc/81/00/50/568810050.db2.gz LTXAXKJUQMSINI-FOKLQQMPSA-N 0 1 418.469 4.537 50 30 HJEAMN COc1ccc(CN(CC(=O)Nc2ccccc2C#N)[C@H](C)Cc2cccs2)cc1 ZINC000012567511 568860550 /nfs/dbraw/zinc/86/05/50/568860550.db2.gz ANMYTVCJOKFIEK-GOSISDBHSA-N 0 1 419.550 4.700 50 30 HJEAMN O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1cccs1)c1ccc(Cl)cc1 ZINC000006445941 569053022 /nfs/dbraw/zinc/05/30/22/569053022.db2.gz RNDOXZSRVKASER-CQSZACIVSA-N 0 1 402.884 4.641 50 30 HJEAMN CC(C)(C)c1ccc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000239173968 569054029 /nfs/dbraw/zinc/05/40/29/569054029.db2.gz PADTVFHGIZZMAR-UHFFFAOYSA-N 0 1 409.577 5.706 50 30 HJEAMN COc1ccc(/C=C/C(=O)c2ccccc2O)cc1COc1ccc(NC(C)=O)cc1 ZINC000004042599 569060758 /nfs/dbraw/zinc/06/07/58/569060758.db2.gz ANXRORRCENSHMN-NTUHNPAUSA-N 0 1 417.461 4.834 50 30 biogenic HJEAMN Cc1nc(-c2cccc(C(F)(F)F)c2)[nH]c1C(=O)OCc1cc(C#N)ccc1F ZINC000089547877 569070106 /nfs/dbraw/zinc/07/01/06/569070106.db2.gz AIOBMNBZDOBFPI-UHFFFAOYSA-N 0 1 403.335 4.772 50 30 HJEAMN Cc1c2ccc(C(F)(F)F)nc2sc1C(=O)[C@@H](C#N)c1nc2ccccc2[nH]1 ZINC000089568296 569070403 /nfs/dbraw/zinc/07/04/03/569070403.db2.gz SGPYCDQNGGIOAX-LLVKDONJSA-N 0 1 400.385 4.990 50 30 HJEAMN Cc1c2ccc(C(F)(F)F)nc2sc1C(=O)C(C#N)c1nc2ccccc2[nH]1 ZINC000089568296 569070404 /nfs/dbraw/zinc/07/04/04/569070404.db2.gz SGPYCDQNGGIOAX-LLVKDONJSA-N 0 1 400.385 4.990 50 30 HJEAMN COc1ccc(Br)cc1C=Nn1c(=S)[nH]nc1-c1cccc(C)c1 ZINC000006055665 569272875 /nfs/dbraw/zinc/27/28/75/569272875.db2.gz DDMWQLALHPLNFC-VXLYETTFSA-N 0 1 403.305 4.569 50 30 HJEAMN O=[N+]([O-])c1ccccc1/C=C\C=NN1CCN(C2c3ccccc3-c3ccccc32)CC1 ZINC000252429383 569285337 /nfs/dbraw/zinc/28/53/37/569285337.db2.gz JIKXIYMGLIPJKC-FGQNTZCPSA-N 0 1 424.504 4.981 50 30 HJEAMN C[N@H+]1CCc2nc(S[C@@H](C(=O)[O-])c3ccccc3)c(C#N)c(-c3cccs3)c2C1 ZINC000009233988 569392045 /nfs/dbraw/zinc/39/20/45/569392045.db2.gz ZTXOKDSGOJNDCH-HXUWFJFHSA-N 0 1 421.547 4.588 50 30 HJEAMN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000008771402 571117263 /nfs/dbraw/zinc/11/72/63/571117263.db2.gz DKKJLDFRMUFTCE-QGZVFWFLSA-N 0 1 410.882 4.888 50 30 HJEAMN CCCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1 ZINC000009330039 571248531 /nfs/dbraw/zinc/24/85/31/571248531.db2.gz QJRGLMKIABWHHK-SFHVURJKSA-N 0 1 414.299 4.828 50 30 HJEAMN Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2nc3ccc(C)cc3[nH]2)c1C#N ZINC000009748860 571284080 /nfs/dbraw/zinc/28/40/80/571284080.db2.gz CDWOBOHUWRDWNN-UHFFFAOYSA-N 0 1 419.510 4.533 50 30 HJEAMN C=CCC[C@@H](O)CN(Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000036146695 518718763 /nfs/dbraw/zinc/71/87/63/518718763.db2.gz XSDSKALTTVZUEE-YADHBBJMSA-N 0 1 416.924 4.801 50 30 HJEAMN CCCC[N@@H+](C)Cc1c2c(ccc1[O-])C(=O)/C(=C\c1cn(C)c3ccc(OC)cc13)O2 ZINC000020650686 520417094 /nfs/dbraw/zinc/41/70/94/520417094.db2.gz SIVSCNMMVNFCKR-FSJBWODESA-N 0 1 420.509 4.741 50 30 HJEAMN COc1cccc(/C=C2\Oc3c(ccc([O-])c3C[N@@H+](C)Cc3ccccc3)C2=O)c1 ZINC000020647802 525768810 /nfs/dbraw/zinc/76/88/10/525768810.db2.gz RYHBXSKRKPKABB-UCQKPKSFSA-N 0 1 401.462 4.649 50 30 HJEAMN CSc1ccc(C(=O)[C@@H]2CCCN(Cc3ccc(C#CC(C)(C)O)s3)C2)cc1 ZINC000055252378 525973286 /nfs/dbraw/zinc/97/32/86/525973286.db2.gz AMDRMXBKLRDZAW-GOSISDBHSA-N 0 1 413.608 4.687 50 30 HJEAMN O=c1c2ccccc2nc(N=NCc2c(O)ccc3ccccc32)n1-c1ccccc1 ZINC000039942760 527464915 /nfs/dbraw/zinc/46/49/15/527464915.db2.gz TVDAPVIEUQOHCM-QQXSKIMKSA-N 0 1 406.445 4.691 50 30 HJEAMN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(C(C)(C)C)cc2)s1 ZINC000000633361 557028266 /nfs/dbraw/zinc/02/82/66/557028266.db2.gz IRCJZQBVDJIUMD-QGZVFWFLSA-N 0 1 423.494 4.520 50 30 HJEAMN O=C(C[C@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)Nc1ccccc1 ZINC000001050984 557159784 /nfs/dbraw/zinc/15/97/84/557159784.db2.gz QNQVCTTWQMACNC-KHUIZHDGSA-N 0 1 401.491 4.852 50 30 HJEAMN CCC(=O)N1c2ccccc2N=C2CC(C)(C)CC(=O)C2[C@H]1c1ccc(O)c(OC)c1 ZINC000001295354 557253822 /nfs/dbraw/zinc/25/38/22/557253822.db2.gz RFEPXJNMYOFJJK-XMMPIXPASA-N 0 1 420.509 4.954 50 30 biogenic HJEAMN COc1ccc(Br)cc1C=Nn1c(=S)[nH]nc1-c1ccc(C)cc1 ZINC000001473703 557269489 /nfs/dbraw/zinc/26/94/89/557269489.db2.gz DUGKZXRSFRKBIQ-VXLYETTFSA-N 0 1 403.305 4.569 50 30 HJEAMN CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000005408177 557651724 /nfs/dbraw/zinc/65/17/24/557651724.db2.gz IVDYOVFMEDOIMI-IFMALSPDSA-N 0 1 405.494 4.567 50 30 HJEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000006812943 557724370 /nfs/dbraw/zinc/72/43/70/557724370.db2.gz MPQZGSCSWNBUPQ-QFIPXVFZSA-N 0 1 407.510 4.733 50 30 HJEAMN CCCCCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000009014135 557819495 /nfs/dbraw/zinc/81/94/95/557819495.db2.gz WYVMLZQSFVHMQL-QFIPXVFZSA-N 0 1 406.526 4.911 50 30 HJEAMN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccco2)sc1C ZINC000009186719 557825402 /nfs/dbraw/zinc/82/54/02/557825402.db2.gz RUZSFIAAUQZQPJ-MRXNPFEDSA-N 0 1 414.870 4.789 50 30 HJEAMN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCC)[C@@H]2c2cccc(OC)c2)cc1 ZINC000016741464 558803781 /nfs/dbraw/zinc/80/37/81/558803781.db2.gz HMGIZABZAKADMW-JOCHJYFZSA-N 0 1 421.493 4.638 50 30 HJEAMN N#CC(C(=O)CCCC(=O)Nc1ccccc1[N+](=O)[O-])c1c(Cl)cccc1Cl ZINC000017195721 558825406 /nfs/dbraw/zinc/82/54/06/558825406.db2.gz BSQOMEZZGAUHCQ-GFCCVEGCSA-N 0 1 420.252 4.887 50 30 HJEAMN COc1ccc(/C=C2\Oc3c(ccc([O-])c3C[N@@H+]3C[C@H](C)C[C@H](C)C3)C2=O)c(OC)c1 ZINC000013654337 558851120 /nfs/dbraw/zinc/85/11/20/558851120.db2.gz XVNJBHAHCONFDC-OZQRMPCGSA-N 0 1 423.509 4.504 50 30 HJEAMN COc1ccc(OC)c2nc(-c3cccc(C)c3)c(CN3CCC(C#N)CC3)cc12 ZINC000072427970 558979094 /nfs/dbraw/zinc/97/90/94/558979094.db2.gz ZTTGBMKGNUBGII-UHFFFAOYSA-N 0 1 401.510 4.963 50 30 HJEAMN CC(=[NH+]Cc1ccco1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000095483839 559081405 /nfs/dbraw/zinc/08/14/05/559081405.db2.gz DKRJZKNQIJHILQ-LSHDLFTRSA-N 0 1 406.389 4.809 50 30 HJEAMN Cc1ccc(C)c(N=C2CC(=NS(=O)(=O)c3cccs3)c3ccccc3C2=O)c1 ZINC000100822319 559141200 /nfs/dbraw/zinc/14/12/00/559141200.db2.gz OWBICSMKLQSPCR-CLCOLTQESA-N 0 1 422.531 4.735 50 30 HJEAMN CCCCCNC(=O)C(C#N)c1nc2ccccc2nc1N(CCCC)CCCC ZINC000004836754 559166205 /nfs/dbraw/zinc/16/62/05/559166205.db2.gz FUGAAHWPMNYICK-LJQANCHMSA-N 0 1 409.578 4.950 50 30 HJEAMN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2cccs2)sc1C ZINC000102931786 560835596 /nfs/dbraw/zinc/83/55/96/560835596.db2.gz OYGWXODJCLSSBD-UYTDBDHRSA-N 0 1 414.483 4.587 50 30 HJEAMN C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2ccccc2)CC1 ZINC000020392095 569018832 /nfs/dbraw/zinc/01/88/32/569018832.db2.gz UMCVSKRDBBDETQ-UHFFFAOYSA-N 0 1 421.548 4.718 50 30 HJEAMN CC(C)CN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(N(C)C)cc1 ZINC000006364479 569046009 /nfs/dbraw/zinc/04/60/09/569046009.db2.gz YWOIZGQOZXFASF-HXUWFJFHSA-N 0 1 412.917 4.640 50 30 HJEAMN CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CC(C)C)cc1 ZINC000006728430 569102332 /nfs/dbraw/zinc/10/23/32/569102332.db2.gz NQKPCODMCRXFKN-FQEVSTJZSA-N 0 1 413.901 4.973 50 30 HJEAMN CCCC1S/C(=N\N=C\c2ccc(Cl)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000002206529 569296684 /nfs/dbraw/zinc/29/66/84/569296684.db2.gz IAQQTWOIECUYBK-MQBMHJJESA-N 0 1 415.946 4.983 50 30 HJEAMN Cc1cc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(OC(C)C)cc2)no1 ZINC000008996254 571208761 /nfs/dbraw/zinc/20/87/61/571208761.db2.gz YSLWBYBEAQFODK-LJQANCHMSA-N 0 1 424.478 4.615 50 30 HJEAMN Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@H]2c2cccs2)no1 ZINC000008996865 571209155 /nfs/dbraw/zinc/20/91/55/571209155.db2.gz ZOHVEKOXIHPTKD-GOSISDBHSA-N 0 1 406.419 4.574 50 30 HJEAMN COc1cc(C)ccc1OCCn1cccc1C=NNc1nc2ccccc2s1 ZINC000017195271 571308281 /nfs/dbraw/zinc/30/82/81/571308281.db2.gz XTGCREBGOLBICR-HZHRSRAPSA-N 0 1 406.511 4.940 50 30 HJEAMN CC(C)(O)C#Cc1ccc(CN2CCC[C@H](C(=O)c3ccc(Cl)cc3)C2)s1 ZINC000055107541 519330308 /nfs/dbraw/zinc/33/03/08/519330308.db2.gz YAKATQYAFORXBG-KRWDZBQOSA-N 0 1 401.959 4.619 50 30 HJEAMN CC(C)[NH+](C(C)C)P(OCCC#N)OCCCCCC[N-]C(=O)C(F)(F)F ZINC000044882552 519583772 /nfs/dbraw/zinc/58/37/72/519583772.db2.gz SMMKTKILBQHSFL-UHFFFAOYSA-N 0 1 413.421 4.518 50 30 HJEAMN C[C@@H]1CCC[N@@H+](Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cn(C)c4ccccc24)O3)C1 ZINC000028182421 524231385 /nfs/dbraw/zinc/23/13/85/524231385.db2.gz RZMFNFXKVJUALX-HNEZCVDCSA-N 0 1 402.494 4.732 50 30 HJEAMN O=C([N-]S(=O)(=O)c1ccccc1)[C@H]([NH2+]Cc1ccc(Cl)cc1)c1ccccc1 ZINC000025693409 527159607 /nfs/dbraw/zinc/15/96/07/527159607.db2.gz DPOZNVVTRGIDKS-HXUWFJFHSA-N 0 1 414.914 4.516 50 30 HJEAMN Cc1n[nH]c(Sc2ccc(C=Nc3sc4c(c3C#N)CCCC4)cc2[N+](=O)[O-])n1 ZINC000003766996 557498317 /nfs/dbraw/zinc/49/83/17/557498317.db2.gz AEWOCQPJHGYJSG-UFFVCSGVSA-N 0 1 424.511 4.735 50 30 HJEAMN Cc1nc(Sc2ccc(C=Nc3sc4c(c3C#N)CCCC4)cc2[N+](=O)[O-])n[nH]1 ZINC000003766996 557498319 /nfs/dbraw/zinc/49/83/19/557498319.db2.gz AEWOCQPJHGYJSG-UFFVCSGVSA-N 0 1 424.511 4.735 50 30 HJEAMN Cc1ccc(-c2ccc(/C=N\N=C3\NC(=O)C(Cc4cccc(C)c4)S3)o2)cc1 ZINC000004719571 557586289 /nfs/dbraw/zinc/58/62/89/557586289.db2.gz DHMYLNRZDXBYNT-ZPZBNPFISA-N 0 1 403.507 4.728 50 30 HJEAMN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(Cc2ccco2)[C@@H]1c1ccccc1F ZINC000006554075 557707655 /nfs/dbraw/zinc/70/76/55/557707655.db2.gz INTQLKWHQKVLJH-LJQANCHMSA-N 0 1 411.816 4.851 50 30 HJEAMN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000009008949 557818913 /nfs/dbraw/zinc/81/89/13/557818913.db2.gz MBHYKDQBIZXWDO-HXUWFJFHSA-N 0 1 422.843 4.653 50 30 HJEAMN O=S(=O)(N=C(Nc1cc(Cl)c(O)c(Cl)c1)c1ccccc1)c1ccccc1 ZINC000015357157 558735656 /nfs/dbraw/zinc/73/56/56/558735656.db2.gz QZMXUJFKZPFVCV-UHFFFAOYSA-N 0 1 421.305 4.947 50 30 HJEAMN CC(=O)Nc1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1 ZINC000100070185 559129568 /nfs/dbraw/zinc/12/95/68/559129568.db2.gz IVOCPAZLNRPLEU-QGMBQPNBSA-N 0 1 412.081 4.626 50 30 HJEAMN COc1cc([N+](=O)[O-])cc(/C=N/c2ccc(NC(=O)c3ccco3)c(Cl)c2)c1O ZINC000102417301 559150251 /nfs/dbraw/zinc/15/02/51/559150251.db2.gz QNUJDZBHIYQKCE-UFFVCSGVSA-N 0 1 415.789 4.558 50 30 HJEAMN CCCC1S/C(=N/N=C/c2ccc(Cl)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000004889257 559197854 /nfs/dbraw/zinc/19/78/54/559197854.db2.gz IAQQTWOIECUYBK-LXYRJJAWSA-N 0 1 415.946 4.983 50 30 HJEAMN Cc1ccc(C)c([C@@H](c2ccccc2)N2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1 ZINC000096183722 568702921 /nfs/dbraw/zinc/70/29/21/568702921.db2.gz URMRJHDZHJOKQA-AREMUKBSSA-N 0 1 409.533 4.723 50 30 HJEAMN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000006691010 569091387 /nfs/dbraw/zinc/09/13/87/569091387.db2.gz HABPJENIXFZNNJ-HSZRJFAPSA-N 0 1 415.464 4.955 50 30 HJEAMN CC(C)c1ccc([C@@H]2C(C(=O)c3cccs3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000006782319 569120448 /nfs/dbraw/zinc/12/04/48/569120448.db2.gz CVPUNFTWQMQUAK-FXAWDEMLSA-N 0 1 411.523 4.629 50 30 HJEAMN CCCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cc(C)on2)c1 ZINC000008895203 571143332 /nfs/dbraw/zinc/14/33/32/571143332.db2.gz SIZGTNZGZGCCBK-IBGZPJMESA-N 0 1 424.478 4.616 50 30 HJEAMN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(C)cc2)no1 ZINC000008997038 571209195 /nfs/dbraw/zinc/20/91/95/571209195.db2.gz FQAXBGFUSZFPNI-LJQANCHMSA-N 0 1 408.841 4.728 50 30 HJEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000009375290 571252661 /nfs/dbraw/zinc/25/26/61/571252661.db2.gz XPVCBLACBINRAV-SFHVURJKSA-N 0 1 420.292 4.608 50 30 HJEAMN COc1ccccc1[C@H]1C(C(=O)c2ccc(Cl)cc2)C(=O)C(=O)N1Cc1ccco1 ZINC000009427893 571257914 /nfs/dbraw/zinc/25/79/14/571257914.db2.gz KFYVKQWUMHBIDI-FQEVSTJZSA-N 0 1 423.852 4.720 50 30 HJEAMN CCCCCNc1nc2ccccc2nc1C(C#N)S(=O)(=O)c1ccc(C)cc1 ZINC000032828645 520228417 /nfs/dbraw/zinc/22/84/17/520228417.db2.gz GADIGZKNWYEGAB-HXUWFJFHSA-N 0 1 408.527 4.579 50 30 HJEAMN O=C(c1cc2ccccc2o1)C1C(=O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(O)cc1 ZINC000000702985 557062446 /nfs/dbraw/zinc/06/24/46/557062446.db2.gz IIUBZEVSUFAZTE-NRFANRHFSA-N 0 1 415.401 4.510 50 30 HJEAMN O=C(CC1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O)NCc1ccccc1 ZINC000001242706 557250739 /nfs/dbraw/zinc/25/07/39/557250739.db2.gz KXEAHLJDXFWZHE-TYGLDRHGSA-N 0 1 415.518 4.529 50 30 HJEAMN CCCCN1C(=O)C(=O)C2=C(c3ccccc3)Nc3ccccc3N[C@@]21c1ccccc1 ZINC000002052690 557301618 /nfs/dbraw/zinc/30/16/18/557301618.db2.gz WJHILRCZBQFECR-HHHXNRCGSA-N 0 1 423.516 5.000 50 30 HJEAMN CSc1ccc(C=Nn2c(=S)[nH]nc2-c2ccccc2Br)cc1 ZINC000002817070 557395211 /nfs/dbraw/zinc/39/52/11/557395211.db2.gz JMNYCMKRAGJWHT-VCHYOVAHSA-N 0 1 405.346 4.974 50 30 HJEAMN CCCCCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC)c(O)c1 ZINC000005059290 557632150 /nfs/dbraw/zinc/63/21/50/557632150.db2.gz KKRITVXSQIJHDQ-NRFANRHFSA-N 0 1 409.482 4.559 50 30 HJEAMN COc1ccc(C=Nn2c(=S)[nH]nc2-c2ccccc2C)cc1Br ZINC000006056272 557685559 /nfs/dbraw/zinc/68/55/59/557685559.db2.gz LESZKZHFSFBQOB-VXLYETTFSA-N 0 1 403.305 4.569 50 30 HJEAMN COc1ccccc1[C@H]1C(C(=O)c2ccccc2)C(=O)C(=O)N1CCc1ccccc1 ZINC000006786992 557721209 /nfs/dbraw/zinc/72/12/09/557721209.db2.gz RBCUJXNEDHGTOQ-QHCPKHFHSA-N 0 1 413.473 4.516 50 30 biogenic HJEAMN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccccc2)cc1 ZINC000013212202 558525925 /nfs/dbraw/zinc/52/59/25/558525925.db2.gz NKOSMOJEHMAVRQ-JOCHJYFZSA-N 0 1 415.445 4.623 50 30 HJEAMN CCC1S/C(=N/N=C/c2ccc(Cl)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000004940639 559213536 /nfs/dbraw/zinc/21/35/36/559213536.db2.gz AETFSMINIPKYHT-JOHJSAGNSA-N 0 1 401.919 4.593 50 30 HJEAMN CCCCCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000005012693 559228177 /nfs/dbraw/zinc/22/81/77/559228177.db2.gz GJZDCULTIAFIPG-NRFANRHFSA-N 0 1 409.482 4.559 50 30 HJEAMN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(C)c2[C@@H]3c2ccccc2)cc1OC ZINC000018200073 560782962 /nfs/dbraw/zinc/78/29/62/560782962.db2.gz KIWFBUFPDIZXDP-SBUREZEXSA-N 0 1 415.493 4.694 50 30 HJEAMN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2cccc(Cl)c2)no1 ZINC000102925174 560834206 /nfs/dbraw/zinc/83/42/06/560834206.db2.gz HFSSMRGYVRPMFG-LFVOPCPISA-N 0 1 408.841 4.571 50 30 HJEAMN C[N@@H+](Cc1ccccc1)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cccc([N+](=O)[O-])c1)O2 ZINC000020533359 568629559 /nfs/dbraw/zinc/62/95/59/568629559.db2.gz DYTFLIAWMGWJQD-XKZIYDEJSA-N 0 1 416.433 4.549 50 30 HJEAMN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccc(F)cc1 ZINC000008827760 571122497 /nfs/dbraw/zinc/12/24/97/571122497.db2.gz CSCRXXVEUCNFQX-SFHVURJKSA-N 0 1 420.421 4.811 50 30 HJEAMN COC(=O)Nc1sc([N-][NH+]=Cc2ccc(N(C)C)cc2)nc1-c1cccs1 ZINC000008845983 571125663 /nfs/dbraw/zinc/12/56/63/571125663.db2.gz MKAOOXGFJBUBJX-YBFXNURJSA-N 0 1 401.517 4.562 50 30 HJEAMN CC(C)c1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccccc2)s1 ZINC000001132867 557199326 /nfs/dbraw/zinc/19/93/26/557199326.db2.gz IEJPJGMQUSAAPD-OAHLLOKOSA-N 0 1 411.508 4.506 50 30 HJEAMN O=C1CSC(NN=Cc2c(OCc3ccccc3Cl)ccc3ccccc32)=N1 ZINC000001875082 557293502 /nfs/dbraw/zinc/29/35/02/557293502.db2.gz FXZMROSPHLGKPO-FOKLQQMPSA-N 0 1 409.898 4.625 50 30 HJEAMN CCN(CC)c1ccc(C=Nn2c(=S)[nH]nc2-c2cccc(Cl)c2)c(O)c1 ZINC000005643981 557666077 /nfs/dbraw/zinc/66/60/77/557666077.db2.gz OFWUHDMAQIIHPW-CIAFOILYSA-N 0 1 401.923 4.695 50 30 HJEAMN C/C(=N\N=C1/NC(=O)C(Cc2cccc(C(F)(F)F)c2)S1)c1ccc(C)cc1 ZINC000006189992 557693790 /nfs/dbraw/zinc/69/37/90/557693790.db2.gz FRUACNLALPTUFJ-VEMXNMSTSA-N 0 1 405.445 4.568 50 30 HJEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Cl)c1 ZINC000009360888 557839849 /nfs/dbraw/zinc/83/98/49/557839849.db2.gz BOLMPVWCQYIQPE-SFHVURJKSA-N 0 1 420.292 4.608 50 30 HJEAMN O=S(=O)(Oc1ccccc1C=NNc1nc2ccccc2s1)c1ccccc1 ZINC000004680222 558891322 /nfs/dbraw/zinc/89/13/22/558891322.db2.gz OJHJYVSGGUGGRA-KGENOOAVSA-N 0 1 409.492 4.510 50 30 HJEAMN CCCCC1S/C(=N\N=C\c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C1=O ZINC000005093979 559244428 /nfs/dbraw/zinc/24/44/28/559244428.db2.gz NQDZYPDSFMAGPI-KVZWLNNISA-N 0 1 413.518 4.859 50 30 HJEAMN N#Cc1c(=O)[nH]c(Nc2ccc(Cl)cc2)nc1-c1cccc(OC(F)(F)F)c1 ZINC000167668237 560728982 /nfs/dbraw/zinc/72/89/82/560728982.db2.gz FHUOMSGEALZXCH-UHFFFAOYSA-N 0 1 406.751 4.604 50 30 HJEAMN O=C(c1ccco1)C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@@H]1c1ccccc1 ZINC000102798741 560828064 /nfs/dbraw/zinc/82/80/64/560828064.db2.gz MHCZIJKDDVTKMD-SELCWUDQSA-N 0 1 420.421 4.655 50 30 HJEAMN CCCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1 ZINC000102800865 560828493 /nfs/dbraw/zinc/82/84/93/560828493.db2.gz FRZKPXLOZQFZAX-GHNGSUTGSA-N 0 1 414.299 4.671 50 30 HJEAMN COc1ccc(C=Nn2c(=S)[nH]nc2C(F)F)cc1COc1cccc(Cl)c1 ZINC000002792259 568810098 /nfs/dbraw/zinc/81/00/98/568810098.db2.gz XJYHFLPFEWVSPI-LSFURLLWSA-N 0 1 424.860 4.628 50 30 HJEAMN CC[C@@H](NCC(=O)Nc1sc2c(c1C#N)CCC2)c1ccc(Br)cc1 ZINC000058173716 568896089 /nfs/dbraw/zinc/89/60/89/568896089.db2.gz DHGUJPOHCCSFTA-MRXNPFEDSA-N 0 1 418.360 4.550 50 30 HJEAMN C=C(C)COc1ccc(-c2c3c[nH]nc3nc3c4ccc(O)c(O)c4oc32)cc1OC ZINC000217855654 568916538 /nfs/dbraw/zinc/91/65/38/568916538.db2.gz IUYOQKIQSVMGEV-UHFFFAOYSA-N 0 1 417.421 4.899 50 30 biogenic HJEAMN CCCCCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000006149639 569014999 /nfs/dbraw/zinc/01/49/99/569014999.db2.gz QRRZVCIKMWROCI-NRFANRHFSA-N 0 1 407.466 4.574 50 30 HJEAMN O=C1CSC(NN=Cc2c(OCc3ccc(Cl)cc3)ccc3ccccc32)=N1 ZINC000001757657 569052059 /nfs/dbraw/zinc/05/20/59/569052059.db2.gz DGDAWUJVVUNEIL-FOKLQQMPSA-N 0 1 409.898 4.625 50 30 HJEAMN Clc1ccc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1Cl ZINC000239235416 569054036 /nfs/dbraw/zinc/05/40/36/569054036.db2.gz VXPKWRXTBVZJAX-UHFFFAOYSA-N 0 1 422.359 5.715 50 30 HJEAMN N#CC(c1nc2ccccc2nc1NC1CCCCC1)S(=O)(=O)c1ccc(F)cc1 ZINC000032765223 526511427 /nfs/dbraw/zinc/51/14/27/526511427.db2.gz LSDBSJSVUDVCTP-HXUWFJFHSA-N 0 1 424.501 4.552 50 30 HJEAMN O=C(NC[C@@H]1CCCO1)N1c2ccccc2N=C2CCCC(=O)C2[C@H]1c1cccs1 ZINC000021722378 526518650 /nfs/dbraw/zinc/51/86/50/526518650.db2.gz AXVJVKKURUBIMN-OYHNWAKOSA-N 0 1 423.538 4.617 50 30 HJEAMN O=C(c1ccccc1)C1C(=O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccccc1 ZINC000102701912 526954625 /nfs/dbraw/zinc/95/46/25/526954625.db2.gz WOEAPSIMAIDXJA-NXLSWJSLSA-N 0 1 422.484 4.832 50 30 HJEAMN Cc1ccc(C)c(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccccc2F)c1 ZINC000001142386 557205407 /nfs/dbraw/zinc/20/54/07/557205407.db2.gz OBSLLZFQBYQFGA-OAQYLSRUSA-N 0 1 405.425 4.814 50 30 HJEAMN COc1ccc(-c2n[nH]c(=S)n2N=Cc2c(OC)ccc3ccccc32)cc1OC ZINC000001476015 557269858 /nfs/dbraw/zinc/26/98/58/557269858.db2.gz UTPDYPVJVWEJSZ-YDZHTSKRSA-N 0 1 420.494 4.669 50 30 HJEAMN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc(O)cc2)cc1 ZINC000005595771 557664035 /nfs/dbraw/zinc/66/40/35/557664035.db2.gz MVROMGDBWUUTPF-QHCPKHFHSA-N 0 1 413.473 4.522 50 30 HJEAMN COc1ccc(C=Nn2c(=S)[nH]nc2-c2ccc(C)cc2)cc1Br ZINC000005601260 557664596 /nfs/dbraw/zinc/66/45/96/557664596.db2.gz QXVIBSRGSSWZKX-VXLYETTFSA-N 0 1 403.305 4.569 50 30 HJEAMN Cc1ccc(-c2ccc(/C=N/N=C3\NC(=O)C(Cc4cccc(C)c4)S3)o2)cc1 ZINC000016713112 558801843 /nfs/dbraw/zinc/80/18/43/558801843.db2.gz DHMYLNRZDXBYNT-GQBLCDNYSA-N 0 1 403.507 4.728 50 30 HJEAMN CCCC1S/C(=N/N=C/c2ccc(Cl)cc2)N(Cc2ccc(OC)cc2)C1=O ZINC000004889258 559197821 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HJEAMN COc1ccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000012661035 524384412 /nfs/dbraw/zinc/38/44/12/524384412.db2.gz QXWRWFOLMRDSIK-SKELBMGJSA-N 0 1 411.457 4.878 50 30 biogenic HJEAMN COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O ZINC000001305095 557254460 /nfs/dbraw/zinc/25/44/60/557254460.db2.gz UHCONLRSHXQHRS-HXUWFJFHSA-N 0 1 409.442 4.531 50 30 HJEAMN N#Cc1ccc(CN2CCC3(C[C@@H]3c3nnc(-c4cccc(F)c4)o3)CC2)c(F)c1 ZINC000071890573 557317325 /nfs/dbraw/zinc/31/73/25/557317325.db2.gz OFKCENOEZKNHOJ-LJQANCHMSA-N 0 1 406.436 4.656 50 30 HJEAMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCc3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000005578287 557662974 /nfs/dbraw/zinc/66/29/74/557662974.db2.gz ZPRCGQUAMROAFT-QHCPKHFHSA-N 0 1 413.473 4.516 50 30 HJEAMN COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2ccccc2)c1 ZINC000005595695 557663978 /nfs/dbraw/zinc/66/39/78/557663978.db2.gz MBMSLBHIEUKGQW-QFIPXVFZSA-N 0 1 417.436 4.613 50 30 HJEAMN Brc1ccc(/C=N/N2CCN(Cc3cccc4ccccc43)CC2)cc1 ZINC000019773265 558280547 /nfs/dbraw/zinc/28/05/47/558280547.db2.gz CAHYNSWKLJCIOM-LFVJCYFKSA-N 0 1 408.343 4.754 50 30 HJEAMN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(Cl)cc2)no1 ZINC000013124745 558518349 /nfs/dbraw/zinc/51/83/49/558518349.db2.gz MSFQDBGUEJNJAY-GOSISDBHSA-N 0 1 412.804 4.558 50 30 HJEAMN CCOc1cc([C@H]2C3C(=O)CCCC3=Nc3ccccc3N2C(=O)CC)ccc1O ZINC000004663329 558875073 /nfs/dbraw/zinc/87/50/73/558875073.db2.gz CQFDKDOUVRMURT-DEOSSOPVSA-N 0 1 406.482 4.708 50 30 HJEAMN C/C(=N\Nc1nc(-c2cccc(C(F)(F)F)c2)cs1)c1c(O)cc(C)oc1=O ZINC000100334481 559134257 /nfs/dbraw/zinc/13/42/57/559134257.db2.gz SAMUKGWTHALUCH-AUEPDCJTSA-N 0 1 409.389 4.632 50 30 HJEAMN CCCCC1S/C(=N/N=C/c2ccccc2OC)N(Cc2ccc(F)cc2)C1=O ZINC000004909252 559201340 /nfs/dbraw/zinc/20/13/40/559201340.db2.gz BPHVHZOEVDJPMK-HHKSSKBBSA-N 0 1 413.518 4.859 50 30 HJEAMN CCC1S/C(=N/N=C/c2ccc(Br)cc2)N(Cc2ccccc2)C1=O ZINC000004910982 559202586 /nfs/dbraw/zinc/20/25/86/559202586.db2.gz IYSWZQWBFPRQDG-AANLGRHESA-N 0 1 416.344 4.693 50 30 HJEAMN CCCCC1S/C(=N\N=C\c2ccc(N(C)C)cc2)N(Cc2ccccc2)C1=O ZINC000004955622 559216602 /nfs/dbraw/zinc/21/66/02/559216602.db2.gz GMNZPMRJYSEVAV-JWIAKYGYSA-N 0 1 408.571 4.777 50 30 HJEAMN CCCC1S/C(=N/N=C/c2ccc(C)cc2C)N(Cc2ccc(OC)cc2)C1=O ZINC000005120445 559247727 /nfs/dbraw/zinc/24/77/27/559247727.db2.gz OGAWVTFXORJNEL-ONRUDAJHSA-N 0 1 409.555 4.946 50 30 HJEAMN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccccc2)cc1 ZINC000018284296 560786394 /nfs/dbraw/zinc/78/63/94/560786394.db2.gz NKOSMOJEHMAVRQ-QFIPXVFZSA-N 0 1 415.445 4.623 50 30 HJEAMN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(Cc2ccco2)[C@@H]1c1ccccc1F ZINC000102606879 560817906 /nfs/dbraw/zinc/81/79/06/560817906.db2.gz KOFPEQHBFGFIHS-LFVOPCPISA-N 0 1 411.816 4.694 50 30 HJEAMN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102801253 560828632 /nfs/dbraw/zinc/82/86/32/560828632.db2.gz SJGJWMNQNQFHOJ-HVESIFNPSA-N 0 1 410.882 4.731 50 30 HJEAMN CCCCCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccc(N(C)C)cc1 ZINC000102801505 560828648 /nfs/dbraw/zinc/82/86/48/560828648.db2.gz IJZSJTMMSZJESY-HOGKFDNTSA-N 0 1 406.526 4.755 50 30 HJEAMN CCCC1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2ccccc2C)C1=O ZINC000005738726 560861789 /nfs/dbraw/zinc/86/17/89/560861789.db2.gz XLXBEMZMGRFILZ-HTIXJGPSSA-N 0 1 410.499 4.537 50 30 HJEAMN N#Cc1cccc(C(=O)N[C@H](c2ccccc2)c2ccc3nc(C(F)(F)F)[nH]c3c2)c1 ZINC000024716054 568457521 /nfs/dbraw/zinc/45/75/21/568457521.db2.gz OINVWVLEAKCMCD-HXUWFJFHSA-N 0 1 420.394 4.973 50 30 HJEAMN Cc1ccc(C)c([C@@H](c2ccccc2)N2CCN(C(=O)c3cccc(C#N)c3)CC2)c1 ZINC000096183743 568703074 /nfs/dbraw/zinc/70/30/74/568703074.db2.gz NBSGTWLFHANVGK-AREMUKBSSA-N 0 1 409.533 4.723 50 30 HJEAMN CCCCc1ccc(/N=C2\NC(=O)C(Cc3ccc(C(=O)OCC)cc3)S2)cc1 ZINC000002669338 568800409 /nfs/dbraw/zinc/80/04/09/568800409.db2.gz MAAPDDKVJSKJDN-FQEVSTJZSA-N 0 1 410.539 4.668 50 30 HJEAMN CCOc1ccc(-c2n[nH]c(=S)n2N=Cc2ccc(Br)cc2)cc1 ZINC000005900418 568828818 /nfs/dbraw/zinc/82/88/18/568828818.db2.gz MAUKJMVLXCPVHJ-YBFXNURJSA-N 0 1 403.305 4.651 50 30 HJEAMN O=[N+]([O-])c1ccc(Cl)c(/C=N/N2CCN(Cc3cccc4ccccc43)CC2)c1 ZINC000019826064 569007955 /nfs/dbraw/zinc/00/79/55/569007955.db2.gz FTRJLOOQAHNUME-BUVRLJJBSA-N 0 1 408.889 4.553 50 30 HJEAMN COc1ccc(-c2cc(-c3ccc(Cl)c(Cl)c3)[nH]c(=O)c2C#N)cc1OC ZINC000006304444 569038714 /nfs/dbraw/zinc/03/87/14/569038714.db2.gz XMXAQGKMNZWNOJ-UHFFFAOYSA-N 0 1 401.249 4.905 50 30 HJEAMN CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CC(C)C)cc1 ZINC000006728428 569102229 /nfs/dbraw/zinc/10/22/29/569102229.db2.gz NQKPCODMCRXFKN-HXUWFJFHSA-N 0 1 413.901 4.973 50 30 HJEAMN COc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CCc2ccccc2)cc1 ZINC000006786732 569121848 /nfs/dbraw/zinc/12/18/48/569121848.db2.gz WZKPPCKKRPHCTN-HSZRJFAPSA-N 0 1 413.473 4.516 50 30 HJEAMN Cc1cc(=O)oc2c(C=Nc3ccc(Br)c4cccnc34)c(O)ccc12 ZINC000252612731 569300576 /nfs/dbraw/zinc/30/05/76/569300576.db2.gz IVAFMTVFMRJLSF-UHFFFAOYSA-N 0 1 409.239 4.868 50 30 HJEAMN CC1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2cccc3ccccc32)C1=O ZINC000002346065 569379068 /nfs/dbraw/zinc/37/90/68/569379068.db2.gz YETATIJURIOYPG-IMNWSJMHSA-N 0 1 418.478 4.602 50 30 HJEAMN Cc1csc(C(C#N)C(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)n1 ZINC000040089620 571159661 /nfs/dbraw/zinc/15/96/61/571159661.db2.gz BZRDMPSRKYANPK-QGZVFWFLSA-N 0 1 409.536 4.507 50 30 HJEAMN Cc1cc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@@H]2c2ccccc2F)no1 ZINC000009375002 525048633 /nfs/dbraw/zinc/04/86/33/525048633.db2.gz CPDYOGWQCMSLJX-FQEVSTJZSA-N 0 1 418.380 4.651 50 30 HJEAMN Fc1cccc(Cl)c1C=NNc1ccc(NN=Cc2c(F)cccc2Cl)nn1 ZINC000008398690 557786519 /nfs/dbraw/zinc/78/65/19/557786519.db2.gz SSGUNDJGILWXMC-WDBPGAOMSA-N 0 1 421.238 4.954 50 30 HJEAMN O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccccc1F)c1ccc(Cl)cc1 ZINC000009237559 557831843 /nfs/dbraw/zinc/83/18/43/557831843.db2.gz DJRQMAWXENPLKT-INIZCTEOSA-N 0 1 414.845 4.719 50 30 HJEAMN COc1ccc(/C=C2\Oc3c(ccc([O-])c3C[N@@H+]3C[C@H](C)C[C@H](C)C3)C2=O)cc1OC ZINC000013681198 558854521 /nfs/dbraw/zinc/85/45/21/558854521.db2.gz WWXWGNFWMFEOGA-IHBCXDABSA-N 0 1 423.509 4.504 50 30 biogenic HJEAMN CCOc1cccc(-c2n[nH]c(=S)n2N=Cc2ccccc2Br)c1 ZINC000009013932 559067612 /nfs/dbraw/zinc/06/76/12/559067612.db2.gz LEMAZMLIWWERPU-YBFXNURJSA-N 0 1 403.305 4.651 50 30 HJEAMN CCCCCNC(=O)C(C#N)c1nc2ccccc2nc1N(CC(C)C)CC(C)C ZINC000004812729 559069522 /nfs/dbraw/zinc/06/95/22/559069522.db2.gz YTQPMCPQWUALCJ-IBGZPJMESA-N 0 1 409.578 4.662 50 30 HJEAMN CCOc1cccc(-c2n[nH]c(=S)n2N=Cc2cc(Br)ccc2F)c1 ZINC000009320420 559073548 /nfs/dbraw/zinc/07/35/48/559073548.db2.gz XCSYUYVTPUDFQZ-KEBDBYFISA-N 0 1 421.295 4.790 50 30 HJEAMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccccc1C(=O)NCCc1ccccc1 ZINC000102457522 559150475 /nfs/dbraw/zinc/15/04/75/559150475.db2.gz JITIZDIYZLZOHX-MTDXEUNCSA-N 0 1 424.504 4.609 50 30 HJEAMN CCCC1S/C(=N\N=C\c2ccc(N(C)C)cc2)N(Cc2ccc(F)cc2)C1=O ZINC000004952786 559215959 /nfs/dbraw/zinc/21/59/59/559215959.db2.gz JSJPIAIVPIZYMC-KVZWLNNISA-N 0 1 412.534 4.526 50 30 HJEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000102878527 560833549 /nfs/dbraw/zinc/83/35/49/560833549.db2.gz NFWHPRGMISUMMR-HOGKFDNTSA-N 0 1 421.537 4.751 50 30 HJEAMN CCCCCCN1C(=O)C(=O)C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000103019692 560836799 /nfs/dbraw/zinc/83/67/99/560836799.db2.gz GEZMNUMDFRVWIA-MOBKVPTQSA-N 0 1 421.493 4.726 50 30 HJEAMN CCCCC1S/C(=N/N=C/c2ccccc2OC)N(Cc2ccc(F)cc2)C1=O ZINC000004909246 560879895 /nfs/dbraw/zinc/87/98/95/560879895.db2.gz BPHVHZOEVDJPMK-AXMNZLFYSA-N 0 1 413.518 4.859 50 30 HJEAMN CCOc1cc([N+](=O)[O-])cc(/C=N/c2cc(-c3nc4ncccc4o3)ccc2C)c1O ZINC000004046728 568880388 /nfs/dbraw/zinc/88/03/88/568880388.db2.gz LDVFUPCCYNKSAT-WYMPLXKRSA-N 0 1 418.409 4.961 50 30 HJEAMN C=CCOc1ccccc1/C=N/N=C1/NC(=O)C(Cc2ccc(CCCC)cc2)S1 ZINC000006635961 569076503 /nfs/dbraw/zinc/07/65/03/569076503.db2.gz RVHBHFMYUGJNIK-ALAMRGAJSA-N 0 1 421.566 4.758 50 30 HJEAMN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(C)cc2)no1 ZINC000008997039 571209106 /nfs/dbraw/zinc/20/91/06/571209106.db2.gz FQAXBGFUSZFPNI-IBGZPJMESA-N 0 1 408.841 4.728 50 30 HJEAMN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2cccs2)cc1 ZINC000009969613 571293188 /nfs/dbraw/zinc/29/31/88/571293188.db2.gz SUWLPMNYWPCLLZ-FQEVSTJZSA-N 0 1 421.474 4.684 50 30 HJEAMN O=[N+]([O-])c1cc(/C=N/N2CCN(Cc3cccc4ccccc43)CC2)ccc1Cl ZINC000021486453 527324990 /nfs/dbraw/zinc/32/49/90/527324990.db2.gz KNMAFPJUWVAOJL-BUVRLJJBSA-N 0 1 408.889 4.553 50 30 HJEAMN O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1)c1ccc(Cl)cc1 ZINC000004312607 557539721 /nfs/dbraw/zinc/53/97/21/557539721.db2.gz MXGCRUOAEPUMHN-FQEVSTJZSA-N 0 1 404.853 4.514 50 30 HJEAMN CCc1n[nH]c(=S)n1N=Cc1ccc(OCc2c(C)cc(C)cc2C)c(OC)c1 ZINC000005576560 557662766 /nfs/dbraw/zinc/66/27/66/557662766.db2.gz HCPMQSKYBHKIMM-FSJBWODESA-N 0 1 410.543 4.898 50 30 HJEAMN COc1ccc(-c2[nH]oc(=O)c2N=Nc2ccc(-c3ccc(Cl)cc3)cc2)cc1 ZINC000006645369 557711866 /nfs/dbraw/zinc/71/18/66/557711866.db2.gz CYUQXZFWZBVYSO-DAFNUICNSA-N 0 1 405.841 4.745 50 30 HJEAMN C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC=C)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000002705489 557743748 /nfs/dbraw/zinc/74/37/48/557743748.db2.gz ZREJKKPHVJFEIH-HXUWFJFHSA-N 0 1 409.869 4.669 50 30 HJEAMN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1F ZINC000009334512 557837629 /nfs/dbraw/zinc/83/76/29/557837629.db2.gz SADSZQXCPGAXAS-FQEVSTJZSA-N 0 1 422.843 4.653 50 30 HJEAMN Cc1cc(Cl)ccc1OCC(=O)Nc1nc(-c2ccccc2Br)n[nH]1 ZINC000013001668 558500670 /nfs/dbraw/zinc/50/06/70/558500670.db2.gz XBCSWJWOKWYABY-UHFFFAOYSA-N 0 1 421.682 4.863 50 30 HJEAMN COc1cccc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)C(=O)C(=O)N2Cc2ccco2)c1 ZINC000016732106 558802376 /nfs/dbraw/zinc/80/23/76/558802376.db2.gz HSNHAPLATXPDGF-OAQYLSRUSA-N 0 1 421.424 4.514 50 30 HJEAMN Brc1ccccc1/C=N/N1CCN(Cc2cccc3ccccc32)CC1 ZINC000019594651 558945346 /nfs/dbraw/zinc/94/53/46/558945346.db2.gz OQUGUTYJRRHBKG-LFVJCYFKSA-N 0 1 408.343 4.754 50 30 HJEAMN CC(=O)C(C(=O)Nc1c(C)cccc1C(C)C)=C1C(=O)c2ccccc2C(O)=C1Cl ZINC000100721582 559138309 /nfs/dbraw/zinc/13/83/09/559138309.db2.gz UIAABKFMHDYHBV-GOSISDBHSA-N 0 1 423.896 4.834 50 30 HJEAMN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(C)c2[C@H]3c2ccccc2)cc1OC ZINC000018200077 560782990 /nfs/dbraw/zinc/78/29/90/560782990.db2.gz KIWFBUFPDIZXDP-GAJHUEQPSA-N 0 1 415.493 4.694 50 30 HJEAMN CCCCCCN1C(=O)C(=O)C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000102801423 560828666 /nfs/dbraw/zinc/82/86/66/560828666.db2.gz RGHSAHLQWHXAHA-HOGKFDNTSA-N 0 1 423.509 4.711 50 30 HJEAMN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102929082 560834660 /nfs/dbraw/zinc/83/46/60/560834660.db2.gz PDXKKTUOAPRPFK-ZHHPLPSFSA-N 0 1 415.464 4.799 50 30 HJEAMN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2cccc(Cl)c2)no1 ZINC000006498788 560875435 /nfs/dbraw/zinc/87/54/35/560875435.db2.gz BISMJKPQMSNGKG-LJQANCHMSA-N 0 1 408.841 4.728 50 30 HJEAMN C=CCOc1ccc(/C=N/N=C2\NC(=O)C(Cc3ccc(CCCC)cc3)S2)cc1 ZINC000006890835 568463349 /nfs/dbraw/zinc/46/33/49/568463349.db2.gz LFMODBDTVPBAEJ-YALBQKEFSA-N 0 1 421.566 4.758 50 30 HJEAMN Cc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)o1 ZINC000000796064 568481346 /nfs/dbraw/zinc/48/13/46/568481346.db2.gz ONXQWSOZKQQZHI-SFHVURJKSA-N 0 1 420.446 4.882 50 30 HJEAMN Cc1nc(SCC(=O)c2ccccc2)c(C#N)c(C)c1CC(=O)c1ccccc1 ZINC000000975378 568759547 /nfs/dbraw/zinc/75/95/47/568759547.db2.gz KJFSXPMKEYQRHM-UHFFFAOYSA-N 0 1 400.503 4.971 50 30 HJEAMN C=CCN1C(=O)C(=O)C(C(=O)c2ccc(OCC)c(Cl)c2)[C@@H]1c1ccccc1F ZINC000006000239 568834785 /nfs/dbraw/zinc/83/47/85/568834785.db2.gz UUSHAYPCNPJRGM-IBGZPJMESA-N 0 1 415.848 4.642 50 30 HJEAMN Cc1c(C)n(Cc2ccco2)c(NC(=O)CN[C@@H](C)c2ccc(Cl)cc2)c1C#N ZINC000057470890 568838941 /nfs/dbraw/zinc/83/89/41/568838941.db2.gz YLXLXSXGAKQXOA-HNNXBMFYSA-N 0 1 410.905 4.561 50 30 HJEAMN Oc1c(Br)cc(Br)cc1/C=N/C1=NN(c2ccccc2)CC1 ZINC000004210453 568951940 /nfs/dbraw/zinc/95/19/40/568951940.db2.gz ACBHTRUGYUVYIZ-VXLYETTFSA-N 0 1 423.108 4.560 50 30 HJEAMN C=CCn1c(C)cc(C(=O)CSc2nc(-c3cc(Cl)ccc3OC)n[nH]2)c1C ZINC000006060511 568990124 /nfs/dbraw/zinc/99/01/24/568990124.db2.gz LXHQNRYXTUMETA-UHFFFAOYSA-N 0 1 416.934 4.713 50 30 HJEAMN CCCCCCN1C(=O)C(=O)C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000006149618 569015044 /nfs/dbraw/zinc/01/50/44/569015044.db2.gz RNZCVRXFHPCWIC-JOCHJYFZSA-N 0 1 423.509 4.868 50 30 HJEAMN Oc1ccc2ccccc2c1C=NN1CCN(C2c3ccccc3-c3ccccc32)CC1 ZINC000239121107 569053980 /nfs/dbraw/zinc/05/39/80/569053980.db2.gz JHSXJPYGYWOSBK-UHFFFAOYSA-N 0 1 419.528 5.267 50 30 HJEAMN N#Cc1ccccc1Sc1ccccc1C(=O)NC[C@H](c1ccco1)N1CCCC1 ZINC000006589741 569068379 /nfs/dbraw/zinc/06/83/79/569068379.db2.gz SZGOYOKWQLHWEZ-HXUWFJFHSA-N 0 1 417.534 4.869 50 30 HJEAMN COc1ccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000017123228 569275100 /nfs/dbraw/zinc/27/51/00/569275100.db2.gz QXWRWFOLMRDSIK-JYFCICGUSA-N 0 1 411.457 4.878 50 30 biogenic HJEAMN C[N@H+]1CCc2nc(S[C@H](C(=O)[O-])c3ccccc3)c(C#N)c(-c3cccs3)c2C1 ZINC000009233984 569391988 /nfs/dbraw/zinc/39/19/88/569391988.db2.gz ZTXOKDSGOJNDCH-FQEVSTJZSA-N 0 1 421.547 4.588 50 30 HJEAMN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2cccs2)no1 ZINC000008996410 571208887 /nfs/dbraw/zinc/20/88/87/571208887.db2.gz GYMFLWNHLLUCCZ-LJQANCHMSA-N 0 1 424.478 4.615 50 30 HJEAMN CCCC1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2ccccc2C)C1=O ZINC000051366913 520896033 /nfs/dbraw/zinc/89/60/33/520896033.db2.gz XLXBEMZMGRFILZ-JIIKEMMSSA-N 0 1 410.499 4.537 50 30 HJEAMN COc1ccccc1-c1n[nH]c(NC(=O)CSCc2nc3ccccc3s2)n1 ZINC000048290711 524277009 /nfs/dbraw/zinc/27/70/09/524277009.db2.gz OAPVBFHTBAVICK-UHFFFAOYSA-N 0 1 411.512 4.611 50 30 HJEAMN O=C(CCc1ccccc1)C1C(=O)C(=O)N(Cc2ccccc2)[C@@H]1c1cccc(F)c1 ZINC000000626139 557022539 /nfs/dbraw/zinc/02/25/39/557022539.db2.gz RMQHAGFUBCYBAC-XMMPIXPASA-N 0 1 415.464 4.923 50 30 HJEAMN CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(F)cc2)cc1 ZINC000000702733 557062428 /nfs/dbraw/zinc/06/24/28/557062428.db2.gz CKNZCSZMAJQKCX-NRFANRHFSA-N 0 1 421.424 4.596 50 30 HJEAMN Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nccs2)cc1 ZINC000005595798 557663964 /nfs/dbraw/zinc/66/39/64/557663964.db2.gz FADMJFYWKYUQSY-QGZVFWFLSA-N 0 1 410.882 4.888 50 30 HJEAMN CC1S/C(=N\N=C\c2ccc(N(C)C)cc2)N(Cc2cccc3ccccc32)C1=O ZINC000004561757 558732144 /nfs/dbraw/zinc/73/21/44/558732144.db2.gz RSZBBIOUPMVJIF-OUJCKNJFSA-N 0 1 416.550 4.760 50 30 HJEAMN CC(C)C(=O)Nc1sc([N-][NH+]=Cc2ccc(N(C)C)cc2)nc1-c1ccccc1 ZINC000016753144 558805323 /nfs/dbraw/zinc/80/53/23/558805323.db2.gz YZGJLQKXRVBGPT-OEAKJJBVSA-N 0 1 407.543 4.917 50 30 HJEAMN COc1ccc(C(=O)Oc2ccc(C=NN=c3[nH]c4ccccc4s3)cc2)cc1 ZINC000004682569 558894511 /nfs/dbraw/zinc/89/45/11/558894511.db2.gz GNICPDCPSQOOED-OEAKJJBVSA-N 0 1 403.463 4.970 50 30 HJEAMN COc1ccc(C(=O)Oc2ccc(C=[NH+][N-]c3nc4ccccc4s3)cc2)cc1 ZINC000004682569 558894512 /nfs/dbraw/zinc/89/45/12/558894512.db2.gz GNICPDCPSQOOED-OEAKJJBVSA-N 0 1 403.463 4.970 50 30 HJEAMN Cc1ccc(N=C2CC(=NS(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1C ZINC000100484900 559135606 /nfs/dbraw/zinc/13/56/06/559135606.db2.gz RCJXRPXEAUYXLA-CLCOLTQESA-N 0 1 422.531 4.735 50 30 HJEAMN CCCCCCCC/C=C/CCCCCCCCNC=C1C(=O)NC(=O)NC1=O ZINC000100499414 559135788 /nfs/dbraw/zinc/13/57/88/559135788.db2.gz BQUBOXDVRWHMAP-MDZDMXLPSA-N 0 1 405.583 4.863 50 30 HJEAMN CCCC1S/C(=N\N=C\c2ccc(N(C)C)cc2)N(Cc2ccccc2C)C1=O ZINC000005092287 559244081 /nfs/dbraw/zinc/24/40/81/559244081.db2.gz IOFNLCLRZCYJCD-LSIOVLHASA-N 0 1 408.571 4.695 50 30 HJEAMN CCCCOc1ccc(/C=N/N=C2/NC(=O)C(Cc3ccc(CC)cc3)S2)cc1 ZINC000005234036 560547901 /nfs/dbraw/zinc/54/79/01/560547901.db2.gz IPKVYVOBVPAXFH-DOZBRYHWSA-N 0 1 409.555 4.592 50 30 HJEAMN N#Cc1c(=O)[nH]c(SCCCCOc2ccc(Cl)cc2)nc1-c1ccccc1 ZINC000005238209 560548620 /nfs/dbraw/zinc/54/86/20/560548620.db2.gz OEUJBIBQBKIKPG-UHFFFAOYSA-N 0 1 411.914 4.913 50 30 HJEAMN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2cccc(Cl)c2)no1 ZINC000017969399 560732776 /nfs/dbraw/zinc/73/27/76/560732776.db2.gz BISMJKPQMSNGKG-IBGZPJMESA-N 0 1 408.841 4.728 50 30 HJEAMN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2cccs2)sc1C ZINC000102931783 560835581 /nfs/dbraw/zinc/83/55/81/560835581.db2.gz OYGWXODJCLSSBD-IBOXJLQUSA-N 0 1 414.483 4.587 50 30 HJEAMN COc1ccc(CN(CC(=O)Nc2ccccc2C#N)[C@@H](C)Cc2cccs2)cc1 ZINC000012567510 568860497 /nfs/dbraw/zinc/86/04/97/568860497.db2.gz ANMYTVCJOKFIEK-SFHVURJKSA-N 0 1 419.550 4.700 50 30 HJEAMN Oc1c(I)cc(Br)cc1/C=N/c1ccc(F)cc1 ZINC000001431051 568939979 /nfs/dbraw/zinc/93/99/79/568939979.db2.gz KJFIWYLAXONFHS-REZTVBANSA-N 0 1 420.019 4.649 50 30 HJEAMN C=CCn1c(SCc2n[nH]c(=S)n2-c2ccccc2)nnc1-c1ccccc1 ZINC000013658634 569000507 /nfs/dbraw/zinc/00/05/07/569000507.db2.gz YWQMPOCCILMBRE-UHFFFAOYSA-N 0 1 406.540 4.667 50 30 HJEAMN O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000006423864 569048403 /nfs/dbraw/zinc/04/84/03/569048403.db2.gz YXVJETMHNLBRGZ-LJQANCHMSA-N 0 1 411.816 4.851 50 30 HJEAMN CCCC(=O)N1c2ccccc2N=C2CCCC(=O)C2[C@H]1c1ccc(O)c(OC)c1 ZINC000006720424 569098215 /nfs/dbraw/zinc/09/82/15/569098215.db2.gz XWAXMVMNWSYSSH-XMMPIXPASA-N 0 1 406.482 4.708 50 30 HJEAMN C[C@@H](Sc1nc(-c2ccccc2)n[nH]1)C(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000009908762 569251713 /nfs/dbraw/zinc/25/17/13/569251713.db2.gz XNMIWHUETXHAOI-CYBMUJFWSA-N 0 1 423.567 4.793 50 30 HJEAMN CCCC1S/C(=N\N=C\c2ccc(C)cc2C)N(Cc2ccc(OC)cc2)C1=O ZINC000002399410 569394781 /nfs/dbraw/zinc/39/47/81/569394781.db2.gz OGAWVTFXORJNEL-VTCXCXIKSA-N 0 1 409.555 4.946 50 30 HJEAMN O=C(c1ccccc1)C1C(=O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccccc1 ZINC000008738017 571110014 /nfs/dbraw/zinc/11/00/14/571110014.db2.gz XETVIEMFFOPXLR-XMMPIXPASA-N 0 1 422.484 4.989 50 30 HJEAMN COc1ccc(OC)c(/C=C2\Oc3c(ccc([O-])c3C[N@@H+]3C[C@H](C)C[C@H](C)C3)C2=O)c1 ZINC000008990334 571206414 /nfs/dbraw/zinc/20/64/14/571206414.db2.gz KSDNAWGLLRTINZ-IHBCXDABSA-N 0 1 423.509 4.504 50 30 HJEAMN CCCC1S/C(=N\N=C\c2ccc(C)cc2C)N(Cc2ccc(OC)cc2)C1=O ZINC000036093489 520895667 /nfs/dbraw/zinc/89/56/67/520895667.db2.gz OGAWVTFXORJNEL-UQTBGETHSA-N 0 1 409.555 4.946 50 30 HJEAMN CNC(=O)N1c2ccccc2N=C2CC(C)(C)CC(=O)C2[C@@H]1c1ccccc1OC ZINC000021722163 524077214 /nfs/dbraw/zinc/07/72/14/524077214.db2.gz HOQVHPAXFBOEQD-QFIPXVFZSA-N 0 1 405.498 4.651 50 30 HJEAMN O=C(c1cc2ccccc2o1)C1C(=O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(O)cc1 ZINC000000702986 557062403 /nfs/dbraw/zinc/06/24/03/557062403.db2.gz IIUBZEVSUFAZTE-OAQYLSRUSA-N 0 1 415.401 4.510 50 30 HJEAMN CCCC(=O)N1c2ccccc2N=C2CCCC(=O)C2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000005105907 557636784 /nfs/dbraw/zinc/63/67/84/557636784.db2.gz MBCREPRKWJLWQD-HSZRJFAPSA-N 0 1 405.454 4.902 50 30 HJEAMN CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000005408176 557651730 /nfs/dbraw/zinc/65/17/30/557651730.db2.gz IVDYOVFMEDOIMI-RBBKRZOGSA-N 0 1 405.494 4.567 50 30 HJEAMN COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2ccccc2)c1 ZINC000005595692 557663972 /nfs/dbraw/zinc/66/39/72/557663972.db2.gz MBMSLBHIEUKGQW-JOCHJYFZSA-N 0 1 417.436 4.613 50 30 HJEAMN Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nccs2)cc1 ZINC000005595806 557664018 /nfs/dbraw/zinc/66/40/18/557664018.db2.gz FADMJFYWKYUQSY-KRWDZBQOSA-N 0 1 410.882 4.888 50 30 HJEAMN Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000009271837 557834092 /nfs/dbraw/zinc/83/40/92/557834092.db2.gz ZIRLMTQSQJPILE-NRFANRHFSA-N 0 1 418.880 4.822 50 30 HJEAMN CC(=O)N1c2ccccc2N=C2CC(C)(C)CC(=O)C2[C@H]1c1ccc2c(c1)OCO2 ZINC000018107568 558831260 /nfs/dbraw/zinc/83/12/60/558831260.db2.gz ICHJCXINUHPOBX-HSZRJFAPSA-N 0 1 404.466 4.578 50 30 HJEAMN C=CCOc1ccc(/C=N/N=C2\NC(=O)C(Cc3ccc(CCCC)cc3)S2)cc1 ZINC000005546158 560607622 /nfs/dbraw/zinc/60/76/22/560607622.db2.gz LFMODBDTVPBAEJ-ALAMRGAJSA-N 0 1 421.566 4.758 50 30 HJEAMN O=C(c1ccco1)C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@H]1c1ccccc1 ZINC000102798744 560828051 /nfs/dbraw/zinc/82/80/51/560828051.db2.gz MHCZIJKDDVTKMD-GHNGSUTGSA-N 0 1 420.421 4.655 50 30 HJEAMN COCCCN1C(=O)C(=O)C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000102878525 560833511 /nfs/dbraw/zinc/83/35/11/560833511.db2.gz NFWHPRGMISUMMR-MOBKVPTQSA-N 0 1 421.537 4.751 50 30 HJEAMN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(F)cc2)no1 ZINC000005800481 568735373 /nfs/dbraw/zinc/73/53/73/568735373.db2.gz MMDJUAMHDDYLIK-GOSISDBHSA-N 0 1 412.804 4.558 50 30 HJEAMN Cc1snc(SCc2n[nH]c(COc3ccc(Cl)cc3Cl)n2)c1C#N ZINC000003128079 568857303 /nfs/dbraw/zinc/85/73/03/568857303.db2.gz MMEYLXOAOHFWQW-UHFFFAOYSA-N 0 1 412.327 4.619 50 30 HJEAMN Cc1snc(SCc2nnc(COc3ccc(Cl)cc3Cl)[nH]2)c1C#N ZINC000003128079 568857306 /nfs/dbraw/zinc/85/73/06/568857306.db2.gz MMEYLXOAOHFWQW-UHFFFAOYSA-N 0 1 412.327 4.619 50 30 HJEAMN Brc1ccc(/C=N/N2CCN(Cc3cccc4ccccc43)CC2)s1 ZINC000019791112 569007894 /nfs/dbraw/zinc/00/78/94/569007894.db2.gz LIIPHMKRKKTGAN-HYARGMPZSA-N 0 1 414.372 4.816 50 30 HJEAMN CCOc1cc([N+](=O)[O-])cc(/C=N/c2cccc(NC(=O)c3ccccc3)c2)c1O ZINC000001512326 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417.528 4.583 50 30 HJEAMN CCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2ccccc2)CC1 ZINC000020463849 568609495 /nfs/dbraw/zinc/60/94/95/568609495.db2.gz AJBSPIIXRHMBBH-UHFFFAOYSA-N 0 1 423.564 4.942 50 30 HJEAMN N#Cc1c(=O)[nH]c(SCCOc2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1 ZINC000028616554 568796104 /nfs/dbraw/zinc/79/61/04/568796104.db2.gz VBIGILWCYJVQBD-UHFFFAOYSA-N 0 1 418.305 4.786 50 30 HJEAMN C=CCOc1ccc(/C=N/N=C2/NC(=O)C(Cc3ccc(C(C)C)cc3)S2)cc1 ZINC000002670966 568800400 /nfs/dbraw/zinc/80/04/00/568800400.db2.gz YKVXGIBKLJIHJD-SGSZHJQISA-N 0 1 407.539 4.539 50 30 HJEAMN COc1ccc(C=Nn2c(=S)[nH]nc2C(F)F)cc1COc1cc(C)ccc1C ZINC000002792045 568810146 /nfs/dbraw/zinc/81/01/46/568810146.db2.gz XZBYEVGUPQQPGV-AUEPDCJTSA-N 0 1 418.469 4.591 50 30 HJEAMN C=CCOc1ccccc1CN1CCC(Oc2ccc(C(=O)N3CCCC3)cc2)CC1 ZINC000011814968 568992671 /nfs/dbraw/zinc/99/26/71/568992671.db2.gz VOFNQVNWVPVNBF-UHFFFAOYSA-N 0 1 420.553 4.531 50 30 HJEAMN Cc1ccc(C)c(NC(=O)CSc2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)[nH]2)c1 ZINC000015859807 569015404 /nfs/dbraw/zinc/01/54/04/569015404.db2.gz PDSNCCSIRLUQHJ-UHFFFAOYSA-N 0 1 424.913 4.722 50 30 HJEAMN O=S(=O)(Nc1ccccn1)c1ccc(/N=C/c2c(Cl)cccc2Cl)cc1 ZINC000006409393 569047082 /nfs/dbraw/zinc/04/70/82/569047082.db2.gz GABGZWPTTQRKOK-WSDLNYQXSA-N 0 1 406.294 4.940 50 30 HJEAMN CCCC(=O)N1c2ccccc2N=C2CCCC(=O)C2[C@@H]1c1ccc(O)c(OC)c1 ZINC000006720423 569098193 /nfs/dbraw/zinc/09/81/93/569098193.db2.gz XWAXMVMNWSYSSH-DEOSSOPVSA-N 0 1 406.482 4.708 50 30 HJEAMN Cn1c2ccccc2nc1N=Cc1cc(Br)cc(Br)c1O ZINC000252679895 569319822 /nfs/dbraw/zinc/31/98/22/569319822.db2.gz STHMNISTADVPBA-UHFFFAOYSA-N 0 1 409.081 4.555 50 30 HJEAMN O=C(NC1C(=O)c2ccccc2C(=O)C1=Nc1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000008690526 571101938 /nfs/dbraw/zinc/10/19/38/571101938.db2.gz FCYBOLGARAQDRF-UHFFFAOYSA-N 0 1 420.827 4.612 50 30 HJEAMN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2cccs2)no1 ZINC000008996411 571208878 /nfs/dbraw/zinc/20/88/78/571208878.db2.gz GYMFLWNHLLUCCZ-IBGZPJMESA-N 0 1 424.478 4.615 50 30 HJEAMN CCCCC1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2ccccc2)C1=O ZINC000036093494 521120735 /nfs/dbraw/zinc/12/07/35/521120735.db2.gz HYDCBBQJRLGGNY-WLDAGKKMSA-N 0 1 410.499 4.619 50 30 HJEAMN COc1ccc(NC(=NCCc2c[nH]c3ccccc23)NC(=O)C2CCCCC2)cc1 ZINC000032943121 524377576 /nfs/dbraw/zinc/37/75/76/524377576.db2.gz ALQJMVZFZAZJEV-UHFFFAOYSA-N 0 1 418.541 4.884 50 30 HJEAMN C[C@H]1CCCC[N@H+]1Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cn(C)c3ccccc13)O2 ZINC000028182452 526251359 /nfs/dbraw/zinc/25/13/59/526251359.db2.gz OFZIQMLPDKGXPI-YOBACFSGSA-N 0 1 402.494 4.875 50 30 HJEAMN O=C(NC[C@H]1CCCO1)N1c2ccccc2N=C2CCCC(=O)C2[C@@H]1c1cccs1 ZINC000021722384 526598812 /nfs/dbraw/zinc/59/88/12/526598812.db2.gz AXVJVKKURUBIMN-QRQCRPRQSA-N 0 1 423.538 4.617 50 30 HJEAMN O=C([N-]S(=O)(=O)c1ccccc1)[C@@H]([NH2+]Cc1ccc(Cl)cc1)c1ccccc1 ZINC000025693413 527159051 /nfs/dbraw/zinc/15/90/51/527159051.db2.gz DPOZNVVTRGIDKS-FQEVSTJZSA-N 0 1 414.914 4.516 50 30 HJEAMN COc1ccc(-c2n[nH]c(=S)n2N=Cc2ccc(Cl)cc2Cl)cc1OC ZINC000001475993 557269740 /nfs/dbraw/zinc/26/97/40/557269740.db2.gz CNYKMPRIGTWZHV-AWQFTUOYSA-N 0 1 409.298 4.814 50 30 HJEAMN CC(C)Oc1cccc(-c2n[nH]c(=S)n2N=Cc2cc([N+](=O)[O-])ccc2Cl)c1 ZINC000004647448 557575004 /nfs/dbraw/zinc/57/50/04/557575004.db2.gz YIWDHVXSFPSRHK-KEBDBYFISA-N 0 1 417.878 4.839 50 30 HJEAMN COc1cc(-c2n[nH]c(=S)n2N=Cc2ccc(C(C)C)cc2)cc(OC)c1OC ZINC000005836326 557676808 /nfs/dbraw/zinc/67/68/08/557676808.db2.gz LVTGLGIZNQSCDO-WSDLNYQXSA-N 0 1 412.515 4.639 50 30 HJEAMN CCCCCCN1C(=O)C(=O)C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc2c(c1)OCO2 ZINC000006187051 557693480 /nfs/dbraw/zinc/69/34/80/557693480.db2.gz BTMDODRPABOATF-JOCHJYFZSA-N 0 1 421.493 4.882 50 30 HJEAMN CC(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nncs2)cc1 ZINC000008996666 557818040 /nfs/dbraw/zinc/81/80/40/557818040.db2.gz PWEGGULJXFNEIE-INIZCTEOSA-N 0 1 411.508 4.506 50 30 HJEAMN CCCC1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N(Cc2ccccc2C)C1=O ZINC000004955719 559216595 /nfs/dbraw/zinc/21/65/95/559216595.db2.gz XLXBEMZMGRFILZ-OJIBODITSA-N 0 1 410.499 4.537 50 30 HJEAMN C/C(=N\N=C1/NC(=O)[C@H](Cc2cc(Cl)ccc2Cl)S1)c1ccc(C)cc1 ZINC000018209299 560784413 /nfs/dbraw/zinc/78/44/13/560784413.db2.gz XPQNUGHQFVADDG-FZJZADEZSA-N 0 1 406.338 4.856 50 30 HJEAMN O=C(C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000102492011 560812313 /nfs/dbraw/zinc/81/23/13/560812313.db2.gz WFCCPQAWPQCWMX-WOOAAIBNSA-N 0 1 408.816 4.500 50 30 HJEAMN O=C(C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1ccccc1F)c1ccc(Cl)cc1 ZINC000102802192 560828789 /nfs/dbraw/zinc/82/87/89/560828789.db2.gz LTXLKWOFIYGOHO-WOOAAIBNSA-N 0 1 408.816 4.500 50 30 HJEAMN Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccco2)sc1C ZINC000102862819 560832283 /nfs/dbraw/zinc/83/22/83/560832283.db2.gz OJNBPISZWHMADB-UYTDBDHRSA-N 0 1 414.870 4.633 50 30 HJEAMN Cc1cccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(Cl)cc2)n1 ZINC000102931023 560835418 /nfs/dbraw/zinc/83/54/18/560835418.db2.gz GVFDWYLCZCJLEU-GHNGSUTGSA-N 0 1 410.882 4.731 50 30 HJEAMN Cc1ccc(C)c([C@H](c2ccccc2)N2CCN(C(=O)c3cccc(C#N)c3)CC2)c1 ZINC000096183745 568702996 /nfs/dbraw/zinc/70/29/96/568702996.db2.gz NBSGTWLFHANVGK-SANMLTNESA-N 0 1 409.533 4.723 50 30 HJEAMN CCCCc1ccc(/N=C2\NC(=O)C(Cc3ccc(C(=O)OCC)cc3)S2)cc1 ZINC000002669336 568800563 /nfs/dbraw/zinc/80/05/63/568800563.db2.gz MAAPDDKVJSKJDN-HXUWFJFHSA-N 0 1 410.539 4.668 50 30 HJEAMN COc1cc(-c2cc(-c3ccc4ccccc4c3)[nH]c(=O)c2C#N)cc(OC)c1OC ZINC000005929600 568830076 /nfs/dbraw/zinc/83/00/76/568830076.db2.gz CZMUOKCUEYXVCG-UHFFFAOYSA-N 0 1 412.445 4.760 50 30 HJEAMN N#Cc1c2c(sc1/N=C/c1cccc([N+](=O)[O-])c1[O-])C[N@H+](Cc1ccccc1)CC2 ZINC000004150742 568947179 /nfs/dbraw/zinc/94/71/79/568947179.db2.gz DCKFMKKQWVPYAH-WYMPLXKRSA-N 0 1 418.478 4.542 50 30 HJEAMN N#Cc1c2c(sc1/N=C/c1cccc([N+](=O)[O-])c1[O-])C[N@@H+](Cc1ccccc1)CC2 ZINC000004150742 568947180 /nfs/dbraw/zinc/94/71/80/568947180.db2.gz DCKFMKKQWVPYAH-WYMPLXKRSA-N 0 1 418.478 4.542 50 30 HJEAMN CC(C)CN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000006364483 569046020 /nfs/dbraw/zinc/04/60/20/569046020.db2.gz YWOIZGQOZXFASF-FQEVSTJZSA-N 0 1 412.917 4.640 50 30 HJEAMN C=CCOc1ccccc1/C=N/N=C1/NC(=O)C(Cc2ccc(CCCC)cc2)S1 ZINC000006635958 569076494 /nfs/dbraw/zinc/07/64/94/569076494.db2.gz RVHBHFMYUGJNIK-YALBQKEFSA-N 0 1 421.566 4.758 50 30 HJEAMN CCCOc1ccccc1/C=N/N=C1\NC(=O)C(Cc2ccc(C(C)C)cc2)S1 ZINC000006891132 569174091 /nfs/dbraw/zinc/17/40/91/569174091.db2.gz DTYQMSPAENSJGB-SGSZHJQISA-N 0 1 409.555 4.763 50 30 HJEAMN Cc1ccc(-c2ccc(C=NN=C3NC(=O)C(Cc4cccc(C)c4)S3)o2)cc1 ZINC000252599255 569296744 /nfs/dbraw/zinc/29/67/44/569296744.db2.gz DHMYLNRZDXBYNT-NRFANRHFSA-N 0 1 403.507 4.728 50 30 HJEAMN CCCCCCCNC(=O)C(C#N)=NNc1ccc2nc(-c3ccccc3)[nH]c2c1 ZINC000252641516 569318657 /nfs/dbraw/zinc/31/86/57/569318657.db2.gz ZDVMWBGKKNVMQK-UHFFFAOYSA-N 0 1 402.502 4.608 50 30 HJEAMN N#CCCn1cc(C(=O)CSc2nc(-c3ccc(Cl)cc3)n[nH]2)c2ccccc21 ZINC000009353544 571250752 /nfs/dbraw/zinc/25/07/52/571250752.db2.gz GKVNJHNFDAIWQI-UHFFFAOYSA-N 0 1 421.913 4.968 50 30 HJEAMN