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]1CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1[C@@H]2c1ccc(Cl)cc1Cl ZINC000022608255 526209764 /nfs/dbraw/zinc/20/97/64/526209764.db2.gz JLEXHKHZUYZXJH-NXSYQRQQSA-N 0 1 417.218 4.872 40 30 HJEBMN COc1ccc(Nc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C=NNc2ccccc2)cc1 ZINC000004543819 557565279 /nfs/dbraw/zinc/56/52/79/557565279.db2.gz NHCFLGCDBOOCDB-FYJGNVAPSA-N 0 1 407.386 4.701 40 30 HJEBMN CCn1c2ccccc2[nH]c1=NN=Cc1cc(C)n(-c2oc(C)c(C)c2C#N)c1C ZINC000408692770 557709288 /nfs/dbraw/zinc/70/92/88/557709288.db2.gz UXGZWWMOCYUZAG-DHRITJCHSA-N 0 1 400.486 4.991 40 30 HJEBMN CCOc1cc(CN=Nc2ccc(C(F)(F)F)cn2)cc(Br)c1OC ZINC000409105742 560678386 /nfs/dbraw/zinc/67/83/86/560678386.db2.gz LTSDIPKUXHTPAB-GZIVZEMBSA-N 0 1 418.213 4.716 40 30 HJEBMN O=[N+]([O-])c1cc(C(F)(F)F)ccc1NN=Cc1cc(Br)ccc1O ZINC000005426993 560737719 /nfs/dbraw/zinc/73/77/19/560737719.db2.gz XAWTVMRQLCFZDM-FBCYGCLPSA-N 0 1 404.142 4.528 40 30 HJEBMN Cc1c(CN2CCC[C@H]2c2cccc(Nc3ncc(C#N)s3)n2)[nH]c2ccccc12 ZINC000585293702 571305577 /nfs/dbraw/zinc/30/55/77/571305577.db2.gz KMXAYHDKGWGXMV-NRFANRHFSA-N 0 1 414.538 5.280 40 30 HJEBMN COc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](CN(C)CCC#N)C=C3C)o2)cc1 ZINC000030883254 523255615 /nfs/dbraw/zinc/25/56/15/523255615.db2.gz MDTAKWQDZNHLQI-FUDKSRODSA-N 0 1 422.573 4.988 40 30 biogenic,in-vitro HJEBMN CCOC(=O)c1ccccc1-n1c(C)cc(C=NN=c2[nH]c3ccccc3n2C)c1C ZINC000408670977 557665133 /nfs/dbraw/zinc/66/51/33/557665133.db2.gz YQEXJXPKCZYWQZ-MFKUBSTISA-N 0 1 415.497 4.604 40 30 HJEBMN CCCN(CCC)c1ccc(C=[NH+]Nc2nnc3c4cccc(C)c4nc-3[n-]2)cc1 ZINC000006078060 557686435 /nfs/dbraw/zinc/68/64/35/557686435.db2.gz HYCIYEJBEWHDHL-BUVRLJJBSA-N 0 1 401.518 4.887 40 30 HJEBMN C[C@@H]1C[N@H+](C2CCC(C#N)(c3ccc(F)cc3)CC2)CC[C@@]1(C(=O)[O-])c1ccccc1 ZINC000009230650 557830618 /nfs/dbraw/zinc/83/06/18/557830618.db2.gz ZCGOMHNNNFPNMX-MNULLNJDSA-N 0 1 420.528 4.894 40 30 in-man HJEBMN Cc1n[nH]c([C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c1Cl ZINC000095707840 559088083 /nfs/dbraw/zinc/08/80/83/559088083.db2.gz FOISXKNFGKXPRG-RXMQYKEDSA-N 0 1 400.575 4.863 40 30 HJEBMN CCOc1cc(C=NN=c2[nH]c3ccccc3s2)cc(Br)c1OC ZINC000408884190 560649750 /nfs/dbraw/zinc/64/97/50/560649750.db2.gz SZGFBLNRMDOYFB-VXLYETTFSA-N 0 1 406.305 4.912 40 30 HJEBMN CC(C)OCCCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1 ZINC000008022656 560753203 /nfs/dbraw/zinc/75/32/03/560753203.db2.gz OEHFRINJUKAOFG-HXUWFJFHSA-N 0 1 413.901 4.733 40 30 HJEBMN FC(F)(F)c1ccc(N=NCc2cc(Br)c(Br)o2)nc1 ZINC000408952236 560656969 /nfs/dbraw/zinc/65/69/69/560656969.db2.gz LPKAJNLPRGHHQC-DVZOWYKESA-N 0 1 412.991 4.664 40 30 HJEBMN CC(=O)Oc1ccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3ccccc3N2C(C)=O)cc1 ZINC000005486514 560737828 /nfs/dbraw/zinc/73/78/28/560737828.db2.gz PLABHYKOYCPWTE-XMMPIXPASA-N 0 1 418.493 4.775 40 30 HJEBMN C[C@H]1C[N@H+]([C@H]2CC[C@](C#N)(c3ccc(F)cc3)CC2)CC[C@@]1(C(=O)[O-])c1ccccc1 ZINC000100040590 569284874 /nfs/dbraw/zinc/28/48/74/569284874.db2.gz ZCGOMHNNNFPNMX-DOSFMOCYSA-N 0 1 420.528 4.894 40 30 HJEBMN CCn1c2ccccc2nc1N=NCc1cccc(OCc2ccc([N+](=O)[O-])cc2)c1 ZINC000408692510 557709120 /nfs/dbraw/zinc/70/91/20/557709120.db2.gz ODGRZEAULCEQTA-BUVRLJJBSA-N 0 1 415.453 4.989 40 30 HJEBMN O=C1NC(=Nc2ccccc2)S/C1=C/c1cc(Cl)cc(Br)c1O ZINC000408718559 557761500 /nfs/dbraw/zinc/76/15/00/557761500.db2.gz YJEPNDCNLMVMNL-NTUHNPAUSA-N 0 1 409.692 4.700 40 30 HJEBMN CC(C)C(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C ZINC000014611889 560222941 /nfs/dbraw/zinc/22/29/41/560222941.db2.gz AYAUOXWJIWVPSO-AWEZNQCLSA-N 0 1 414.498 4.527 40 30 biogenic,in-vitro HJEBMN COC(=O)c1ccc(C)c(-c2ccc(C=NNc3ccc(C(F)(F)F)cn3)o2)c1 ZINC000409101025 560677158 /nfs/dbraw/zinc/67/71/58/560677158.db2.gz OPONQDLECWUOKK-OPEKNORGSA-N 0 1 403.360 4.901 40 30 HJEBMN O=C(COc1ccc(C=NNc2ccc(C(F)(F)F)cn2)cc1)Nc1ccccc1 ZINC000409103209 560677586 /nfs/dbraw/zinc/67/75/86/560677586.db2.gz FWLCMMUPIUUOTN-RPPGKUMJSA-N 0 1 414.387 4.564 40 30 HJEBMN CCN1c2ccc(C=[NH+][N-]c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2C(C)=CC1(C)C ZINC000208509358 568446823 /nfs/dbraw/zinc/44/68/23/568446823.db2.gz WUORPDATYXFVOW-LPYMAVHISA-N 0 1 409.446 4.971 40 30 HJEBMN COC(=O)c1ccc(-n2c(C)cc(C=NNc3nc4ccccc4s3)c2C)cc1 ZINC000408592604 557506297 /nfs/dbraw/zinc/50/62/97/557506297.db2.gz ZSEVZRTUZYPKIO-YDZHTSKRSA-N 0 1 404.495 4.936 40 30 HJEBMN COC(=O)c1ccc(-n2c(C)cc(C=[NH+][N-]c3nc4ccccc4s3)c2C)cc1 ZINC000408592604 557506301 /nfs/dbraw/zinc/50/63/01/557506301.db2.gz ZSEVZRTUZYPKIO-YDZHTSKRSA-N 0 1 404.495 4.936 40 30 HJEBMN Clc1ccc(CSc2nnc(NN=CC3=[NH+]Cc4ccccc43)[n-]2)cc1Cl ZINC000009695026 557848449 /nfs/dbraw/zinc/84/84/49/557848449.db2.gz FUEJVBMXFKIBCC-LSFURLLWSA-N 0 1 417.325 4.804 40 30 HJEBMN CC(C)CN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccc(Br)cc1 ZINC000005444121 560626341 /nfs/dbraw/zinc/62/63/41/560626341.db2.gz QOSHDVPZPIXUJN-GOSISDBHSA-N 0 1 414.299 4.683 40 30 HJEBMN Oc1c(I)cc(Br)cc1/C=N/c1cccc(F)c1 ZINC000409096513 560675829 /nfs/dbraw/zinc/67/58/29/560675829.db2.gz KJCPXDOLYHGYQK-REZTVBANSA-N 0 1 420.019 4.649 40 30 HJEBMN COc1cc([N+](=O)[O-])ccc1-c1ccc(C=NNc2ccc(C(F)(F)F)cn2)o1 ZINC000409099282 560676369 /nfs/dbraw/zinc/67/63/69/560676369.db2.gz KTBHVVGBPMYGGE-AUEPDCJTSA-N 0 1 406.320 4.723 40 30 HJEBMN Cc1ccccc1/N=C\c1cc(Br)cc(I)c1O ZINC000100181908 560723922 /nfs/dbraw/zinc/72/39/22/560723922.db2.gz DIWJXWSNXLNPJK-IUXPMGMMSA-N 0 1 416.056 4.818 40 30 HJEBMN CC(C)OCCCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1 ZINC000008022671 560753224 /nfs/dbraw/zinc/75/32/24/560753224.db2.gz OEHFRINJUKAOFG-FQEVSTJZSA-N 0 1 413.901 4.733 40 30 HJEBMN Cn1c2ccccc2nc1N=NCc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000007343323 569337198 /nfs/dbraw/zinc/33/71/98/569337198.db2.gz LESCMNJPHHQSJO-OEAKJJBVSA-N 0 1 401.426 4.507 40 30 HJEBMN CCn1c2ccccc2nc1N=NCc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000408692149 557708151 /nfs/dbraw/zinc/70/81/51/557708151.db2.gz FLCVIFRFYNNUFY-BUVRLJJBSA-N 0 1 415.453 4.989 40 30 HJEBMN O=C(NCc1cccnc1)c1ccccc1/N=C\c1cc(Cl)cc(Cl)c1O ZINC000104168698 559158687 /nfs/dbraw/zinc/15/86/87/559158687.db2.gz ATFXVYYZRSDIDJ-MSXFZWOLSA-N 0 1 400.265 4.775 40 30 HJEBMN COc1ccc(-n2c(C)cc(C=C3SC(=N)C(c4nccs4)=C3O)c2C)cc1 ZINC000033655699 569362320 /nfs/dbraw/zinc/36/23/20/569362320.db2.gz XYWOTTLUSAINLB-RBTJZALWSA-N 0 1 409.536 4.977 40 30 HJEBMN C=CCc1cccc(/C=N\c2ccccc2NS(=O)(=O)c2ccc(C)cc2)c1O ZINC000104099764 559157975 /nfs/dbraw/zinc/15/79/75/559157975.db2.gz JRMRBHYADZUYPM-JLPGSUDCSA-N 0 1 406.507 4.981 40 30 HJEBMN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000005446182 560626498 /nfs/dbraw/zinc/62/64/98/560626498.db2.gz UAOSDEPZQDPXRW-JTHBVZDNSA-N 0 1 419.521 4.876 40 30 HJEBMN O=C(COc1ccccc1C=NNc1ccc(C(F)(F)F)cn1)Nc1ccccc1 ZINC000409104607 560675701 /nfs/dbraw/zinc/67/57/01/560675701.db2.gz GAIPGAAFGUGLML-RPPGKUMJSA-N 0 1 414.387 4.564 40 30 HJEBMN Cc1cccc(/N=C\c2cc(Br)cc(I)c2O)c1 ZINC000409095668 560675715 /nfs/dbraw/zinc/67/57/15/560675715.db2.gz IFJUTUQVTDAYBX-IUXPMGMMSA-N 0 1 416.056 4.818 40 30 HJEBMN Cc1nn(C(C)C)c(C)c1CN1CCC[C@H]1c1cccc(Nc2ccc(C#N)nc2)n1 ZINC000585294031 568746215 /nfs/dbraw/zinc/74/62/15/568746215.db2.gz CYMWHXKNHVTWRI-QHCPKHFHSA-N 0 1 415.545 4.823 40 30 HJEBMN O=C(COc1ccc(Br)cc1/C=N\O)Nc1ccc(Cl)c(Cl)c1 ZINC000105764295 569362720 /nfs/dbraw/zinc/36/27/20/569362720.db2.gz PBKVDLLPAJONEM-GXHLCREISA-N 0 1 418.074 4.582 40 30 HJEBMN CC(C)Cc1ccc(CN2CCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)s1 ZINC000585294307 571305533 /nfs/dbraw/zinc/30/55/33/571305533.db2.gz PHSHNMCXSDSMDB-QFIPXVFZSA-N 0 1 418.570 5.084 40 30 HJEBMN C[C@@H]1C[N@H+](C2CCC(C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)[O-])c1ccccc1 ZINC000000586239 557018711 /nfs/dbraw/zinc/01/87/11/557018711.db2.gz ZCGOMHNNNFPNMX-YHYDXASRSA-N 0 1 420.528 4.894 40 30 world HJEBMN CC(C)CN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1 ZINC000005444136 560626345 /nfs/dbraw/zinc/62/63/45/560626345.db2.gz QOSHDVPZPIXUJN-SFHVURJKSA-N 0 1 414.299 4.683 40 30 HJEBMN Oc1c(I)cc(Br)cc1/C=N/c1ccccc1 ZINC000059426260 568706173 /nfs/dbraw/zinc/70/61/73/568706173.db2.gz FIVZZMMBSDCNQY-LZYBPNLTSA-N 0 1 402.029 4.510 40 30 HJEBMN Cn1c2ccccc2nc1N=NCc1cccc(OCc2ccc([N+](=O)[O-])cc2)c1 ZINC000007343412 569337203 /nfs/dbraw/zinc/33/72/03/569337203.db2.gz IZLFIWUVVSPUGS-OEAKJJBVSA-N 0 1 401.426 4.507 40 30 HJEBMN CCCc1ccc(CN2CCC[C@H](c3csc(Nc4ccc(C#N)nc4)n3)C2)o1 ZINC000585295145 571307420 /nfs/dbraw/zinc/30/74/20/571307420.db2.gz NAWBQIVXERUNND-INIZCTEOSA-N 0 1 407.543 5.078 40 30 HJEBMN CCCCC(=O)Nc1ccc(/N=C/c2cc([N+](=O)[O-])cc(OCC)c2O)cc1OC ZINC000032115408 519913910 /nfs/dbraw/zinc/91/39/10/519913910.db2.gz BLPIJYKFRGMVTK-LPYMAVHISA-N 0 1 415.446 4.587 40 30 HJEBMN CCn1c2ccccc2[nH+]c1[N-]N=Cc1ccc(-c2ccc(OC)cc2[N+](=O)[O-])o1 ZINC000408692205 557708306 /nfs/dbraw/zinc/70/83/06/557708306.db2.gz HAEAQSGBXYAKMP-LPYMAVHISA-N 0 1 405.414 4.679 40 30 HJEBMN N#Cc1ccc(Nc2cccc([C@@H]3CCCN3Cc3cccn3-c3ccccn3)n2)cn1 ZINC000585295307 559141330 /nfs/dbraw/zinc/14/13/30/559141330.db2.gz UIBMEEOUODGAKV-QHCPKHFHSA-N 0 1 421.508 4.615 40 30 HJEBMN COc1ccc(-n2c(C)cc(C=C3SC(=N)C(c4nccs4)=C3O)c2C)cc1 ZINC000136734154 559290434 /nfs/dbraw/zinc/29/04/34/559290434.db2.gz XYWOTTLUSAINLB-BBBSXOBRSA-N 0 1 409.536 4.977 40 30 HJEBMN CCOC(=O)c1cccc(-n2c(C)cc(CN=Nc3ccc([N+](=O)[O-])cc3)c2C)c1 ZINC000408909632 560652987 /nfs/dbraw/zinc/65/29/87/560652987.db2.gz HVFBBJIDIDVSMQ-UCQKPKSFSA-N 0 1 406.442 4.625 40 30 HJEBMN Cc1cc2c(cc1C=[NH+][N-]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H](C)CC(C)(C)N2C ZINC000208215832 568443558 /nfs/dbraw/zinc/44/35/58/568443558.db2.gz MUVRAAFLFZFKMT-OFJBCHTGSA-N 0 1 411.462 4.979 40 30 HJEBMN O=C(Oc1ccccc1C=NNc1nc2ccccc2s1)c1ccc([N+](=O)[O-])cc1 ZINC000059194503 568702462 /nfs/dbraw/zinc/70/24/62/568702462.db2.gz AYZKVSPRJQEECX-LPYMAVHISA-N 0 1 418.434 4.870 40 30 HJEBMN CCc1nc(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)CC)C3)n[nH]1 ZINC000021587375 569349748 /nfs/dbraw/zinc/34/97/48/569349748.db2.gz UYLYJUDHIQFTDJ-GFCCVEGCSA-N 0 1 417.604 4.572 40 30 HJEBMN CCc1n[nH]c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)CC)C3)n1 ZINC000021587375 569349749 /nfs/dbraw/zinc/34/97/49/569349749.db2.gz UYLYJUDHIQFTDJ-GFCCVEGCSA-N 0 1 417.604 4.572 40 30 HJEBMN CCOC(=O)c1cccc(-c2ccc(C=N[N-]c3[nH+]c4ccccc4n3CC)o2)c1 ZINC000408692332 557708860 /nfs/dbraw/zinc/70/88/60/557708860.db2.gz KAEMJTCUTNVKPU-BUVRLJJBSA-N 0 1 402.454 4.939 40 30 HJEBMN CCOC(=O)c1ccc(-c2ccc(C=N[N-]c3[nH+]c4ccccc4n3CC)o2)cc1 ZINC000408692399 557709095 /nfs/dbraw/zinc/70/90/95/557709095.db2.gz LQEIRYCKGGGWCK-BUVRLJJBSA-N 0 1 402.454 4.939 40 30 HJEBMN COc1ccc(C(=O)Oc2ccc(C=NN=c3[nH]c4ccccc4s3)cc2)cc1 ZINC000038206324 558640662 /nfs/dbraw/zinc/64/06/62/558640662.db2.gz GNICPDCPSQOOED-UCQKPKSFSA-N 0 1 403.463 4.970 40 30 HJEBMN COc1ccc(C(=O)Oc2ccc(C=[NH+][N-]c3nc4ccccc4s3)cc2)cc1 ZINC000038206324 558640664 /nfs/dbraw/zinc/64/06/64/558640664.db2.gz GNICPDCPSQOOED-UCQKPKSFSA-N 0 1 403.463 4.970 40 30 HJEBMN O=C(Cn1cc(CN=Nc2ccc([N+](=O)[O-])cc2)c2ccccc21)Nc1ccccc1 ZINC000408913460 560653692 /nfs/dbraw/zinc/65/36/92/560653692.db2.gz UVKVWCTVVVYVCO-OYKKKHCWSA-N 0 1 413.437 4.634 40 30 HJEBMN O=[N+]([O-])c1cc(/C=N/N(c2ccccc2)c2ccccc2)ccc1N1CCOCC1 ZINC000409009252 560665180 /nfs/dbraw/zinc/66/51/80/560665180.db2.gz CKUKGIMVDSBPSP-HKOYGPOVSA-N 0 1 402.454 4.604 40 30 HJEBMN Cc1c(Br)cc(C=NN=c2[nH]c3ccccc3[nH]2)cc1Br ZINC000409037708 560668864 /nfs/dbraw/zinc/66/88/64/560668864.db2.gz UJADYLAIITUSBK-QGMBQPNBSA-N 0 1 408.097 4.842 40 30 HJEBMN CCN(CC)c1ccc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(OC)c1 ZINC000409087642 560674994 /nfs/dbraw/zinc/67/49/94/560674994.db2.gz JGDAXZAYIIRSLZ-FSJBWODESA-N 0 1 410.396 4.914 40 30 HJEBMN O=S(=O)(Nc1cccnc1)c1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1 ZINC000100393597 560724602 /nfs/dbraw/zinc/72/46/02/560724602.db2.gz QEPGXJSKWDKDPC-SSDVNMTOSA-N 0 1 406.294 4.940 40 30 HJEBMN CCc1n[nH]c(=S)n1N=Cc1ccc(OCc2ccc(Cl)cc2)c(OC)c1 ZINC000005410327 560737713 /nfs/dbraw/zinc/73/77/13/560737713.db2.gz JLFUJHPMYQLWPO-SRZZPIQSSA-N 0 1 402.907 4.626 40 30 HJEBMN CCOc1cccc(/C=N/c2c(Br)cc(O)cc2Br)c1O ZINC000038162406 568486025 /nfs/dbraw/zinc/48/60/25/568486025.db2.gz ONNZVVFFEXQAEG-QGMBQPNBSA-N 0 1 415.081 4.772 40 30 HJEBMN CCOC(=O)c1ccc(-n2c(C)cc(C=NN=c3[nH]c4ccccc4[nH]3)c2C)cc1 ZINC000005694468 568969279 /nfs/dbraw/zinc/96/92/79/568969279.db2.gz IBZWISKESCSJTJ-ZVHZXABRSA-N 0 1 401.470 4.593 40 30 HJEBMN CCn1c2ccccc2[nH]c1=NN=Cc1cc(C)n(-c2cccc(C(=O)OC)c2)c1C ZINC000408692077 557707914 /nfs/dbraw/zinc/70/79/14/557707914.db2.gz CWEGJZKXXJKUIZ-MFKUBSTISA-N 0 1 415.497 4.696 40 30 HJEBMN CCn1c2ccccc2[nH+]c1[N-]N=Cc1ccc(-c2ccc([N+](=O)[O-])cc2OC)o1 ZINC000408692632 557709355 /nfs/dbraw/zinc/70/93/55/557709355.db2.gz RFXAWWGXYYAHIS-LPYMAVHISA-N 0 1 405.414 4.679 40 30 HJEBMN C=CCc1cccc(/C=N\N2CCN(C3c4ccccc4-c4ccccc43)CC2)c1O ZINC000012379103 558392775 /nfs/dbraw/zinc/39/27/75/558392775.db2.gz IZPCWYMDCJRDDQ-USHMODERSA-N 0 1 409.533 4.842 40 30 HJEBMN Cc1n[nH]c([C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c1Cl ZINC000095707839 559088052 /nfs/dbraw/zinc/08/80/52/559088052.db2.gz FOISXKNFGKXPRG-YFKPBYRVSA-N 0 1 400.575 4.863 40 30 HJEBMN O=[N+]([O-])c1ccc(Cn2cc(CN=Nc3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 ZINC000408912447 560652544 /nfs/dbraw/zinc/65/25/44/560652544.db2.gz QTLJLPGUVOVXFC-QRVIBDJDSA-N 0 1 415.409 4.952 40 30 HJEBMN O=[N+]([O-])c1cc(C=Nc2ccc(O)cc2)ccc1Sc1nc(-c2ccccc2)n[nH]1 ZINC000409190936 560689254 /nfs/dbraw/zinc/68/92/54/560689254.db2.gz BUMYVAVNDAQACM-LPYMAVHISA-N 0 1 417.450 4.987 40 30 HJEBMN CCc1nc(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)CC)C3)n[nH]1 ZINC000021587371 568467423 /nfs/dbraw/zinc/46/74/23/568467423.db2.gz UYLYJUDHIQFTDJ-LBPRGKRZSA-N 0 1 417.604 4.572 40 30 HJEBMN CCc1n[nH]c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)CC)C3)n1 ZINC000021587371 568467425 /nfs/dbraw/zinc/46/74/25/568467425.db2.gz UYLYJUDHIQFTDJ-LBPRGKRZSA-N 0 1 417.604 4.572 40 30 HJEBMN CC(C)c1cc2cccnc2n1CCC(=N)NOC(=O)c1ccc(C(F)(F)F)cc1 ZINC000057773348 568497670 /nfs/dbraw/zinc/49/76/70/568497670.db2.gz DPVKOZMNIRPBJR-UHFFFAOYSA-N 0 1 418.419 4.907 40 30 HJEBMN Cn1c2ccccc2[nH]c1=NN=Cc1cn(Cc2ccccc2C#N)c2ccccc12 ZINC000007343403 569337235 /nfs/dbraw/zinc/33/72/35/569337235.db2.gz INHMSOUBNDQMGD-JFLMPSFJSA-N 0 1 404.477 4.894 40 30 HJEBMN CCc1nnc(C2=C(O)C(=Cc3cc(C(C)C)c(OC)cc3C)SC2=N)s1 ZINC000005988025 569361849 /nfs/dbraw/zinc/36/18/49/569361849.db2.gz DITGWRQDYVDFMJ-TXCNGVLFSA-N 0 1 401.557 4.959 40 30 HJEBMN CCCc1ccc(CN2CCC(c3csc(Nc4ccc(C#N)nc4)n3)CC2)o1 ZINC000585295221 571307398 /nfs/dbraw/zinc/30/73/98/571307398.db2.gz QQICUJWGUKYJIL-UHFFFAOYSA-N 0 1 407.543 5.078 40 30 HJEBMN CCCCCOc1cccc(CN=Nc2cnn(-c3ccccc3)c(=O)c2Cl)c1 ZINC000031783708 520258186 /nfs/dbraw/zinc/25/81/86/520258186.db2.gz VQUKGPDHBJDTCD-IWIPYMOSSA-N 0 1 410.905 4.901 40 30 HJEBMN COc1cc(C=C2CCCC(C(=O)C(F)(F)F)C2=O)cc(Br)c1O ZINC000408562689 557461726 /nfs/dbraw/zinc/46/17/26/557461726.db2.gz AGGDPLGLVGSWJZ-LFKWHJGZSA-N 0 1 407.182 4.674 40 30 HJEBMN COC(=O)c1ccccc1-n1c(C)cc(C=NNc2nc3ccccc3s2)c1C ZINC000408592487 557506226 /nfs/dbraw/zinc/50/62/26/557506226.db2.gz YOFUTZJSUINFMZ-YDZHTSKRSA-N 0 1 404.495 4.936 40 30 HJEBMN COC(=O)c1ccccc1-n1c(C)cc(C=[NH+][N-]c2nc3ccccc3s2)c1C ZINC000408592487 557506228 /nfs/dbraw/zinc/50/62/28/557506228.db2.gz YOFUTZJSUINFMZ-YDZHTSKRSA-N 0 1 404.495 4.936 40 30 HJEBMN C=CCOc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000218413276 569039198 /nfs/dbraw/zinc/03/91/98/569039198.db2.gz MEPOCBYDMHKYDI-UHFFFAOYSA-N 0 1 422.506 4.613 40 30 HJEBMN Cc1ccc(N2C(=O)C(=CNc3ccc(C4CCCCC4)cc3)C(=O)NC2=S)cc1 ZINC000408766396 560629981 /nfs/dbraw/zinc/62/99/81/560629981.db2.gz PYLORQTWGFIQJI-BABSMXRMSA-N 0 1 419.550 4.809 40 30 HJEBMN CCOc1ccc(/N=C2/SC(Cc3ccc(OC)c(Cl)c3)C(=O)N2CC)cc1 ZINC000409162405 560685747 /nfs/dbraw/zinc/68/57/47/560685747.db2.gz VDHXBGWUIBGGDT-KFGJJWJMSA-N 0 1 418.946 4.941 40 30 HJEBMN O=S(=O)(Oc1ccc(C=NN=c2[nH]c3ccccc3s2)cc1)c1ccccc1 ZINC000059194474 568702305 /nfs/dbraw/zinc/70/23/05/568702305.db2.gz LKCGKPSRQRJPRA-KGENOOAVSA-N 0 1 409.492 4.510 40 30 HJEBMN COc1ccc(C(=O)Oc2ccccc2C=NNc2nc3ccccc3s2)cc1 ZINC000059194462 568702393 /nfs/dbraw/zinc/70/23/93/568702393.db2.gz DFPXADUZXPXUHF-OEAKJJBVSA-N 0 1 403.463 4.970 40 30 HJEBMN CCOc1cc(CN=Nc2nc3ccccc3n2C)ccc1OCc1ccccc1 ZINC000007343345 569337157 /nfs/dbraw/zinc/33/71/57/569337157.db2.gz APMLAJJCSBXCLN-PCLIKHOPSA-N 0 1 400.482 4.997 40 30 HJEBMN CCc1nnc(C2=C(O)C(=Cc3cc(C)n(-c4ccccc4)c3C)SC2=N)s1 ZINC000033622982 569362377 /nfs/dbraw/zinc/36/23/77/569362377.db2.gz OOHUJHXLEURVRN-WDGURZEJSA-N 0 1 408.552 4.926 40 30 HJEBMN O=[N+]([O-])c1ccccc1/C=C\C=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1 ZINC000012464255 569401635 /nfs/dbraw/zinc/40/16/35/569401635.db2.gz JIKXIYMGLIPJKC-KKEQIAIASA-N 0 1 424.504 4.981 40 30 HJEBMN COc1cc(C=Nc2nnc[nH]2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016195425 522000841 /nfs/dbraw/zinc/00/08/41/522000841.db2.gz OXBQWTDUBVADPW-DNTJNYDQSA-N 0 1 421.682 4.559 40 30 HJEBMN O=[N+]([O-])c1ccccc1/C=C\C=N\N1CCN(Cc2cccc3ccccc32)CC1 ZINC000028350829 527397208 /nfs/dbraw/zinc/39/72/08/527397208.db2.gz RXZMDCGROLNIFR-KODDHLPESA-N 0 1 400.482 4.565 40 30 HJEBMN CCOC(=O)c1cccc(-n2c(C)cc(C=NN=c3[nH]c4ccccc4[nH]3)c2C)c1 ZINC000408590649 557498245 /nfs/dbraw/zinc/49/82/45/557498245.db2.gz QCNPKFAMIKBSLF-ZVHZXABRSA-N 0 1 401.470 4.593 40 30 HJEBMN COc1cc(CN=Nc2ccc3ccccc3n2)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000408738736 557800689 /nfs/dbraw/zinc/80/06/89/557800689.db2.gz NILQUOPGKQHCIN-ZMOGYAJESA-N 0 1 415.409 4.785 40 30 HJEBMN CCOc1cc(/C=N\N2CCN(C3c4ccccc4-c4ccccc43)CC2)ccc1O ZINC000012467037 558420711 /nfs/dbraw/zinc/42/07/11/558420711.db2.gz SHLVHQICWSAYFU-IMRQLAEWSA-N 0 1 413.521 4.512 40 30 HJEBMN CCOc1cc(CN=Nc2ccc(C(F)(F)F)cn2)c(Br)cc1OC ZINC000409109101 560677572 /nfs/dbraw/zinc/67/75/72/560677572.db2.gz XTVXQSSGMOTJOD-GZIVZEMBSA-N 0 1 418.213 4.716 40 30 HJEBMN CCc1n[nH]c(=S)n1N=Cc1ccccc1OCc1ccc(Br)cc1 ZINC000008766354 560756055 /nfs/dbraw/zinc/75/60/55/560756055.db2.gz VRSVKFXCLCCWGS-RGVLZGJSSA-N 0 1 417.332 4.727 40 30 HJEBMN CCCCCOc1cccc(CN=Nc2cnn(-c3ccccc3)c(=O)c2Cl)c1 ZINC000012374449 560779835 /nfs/dbraw/zinc/77/98/35/560779835.db2.gz VQUKGPDHBJDTCD-BUVRLJJBSA-N 0 1 410.905 4.901 40 30 HJEBMN COc1ccc2[nH]c(CN3CCC[C@H]3c3cccc(Nc4ccc(C#N)nc4)n3)cc2c1 ZINC000585295291 568747238 /nfs/dbraw/zinc/74/72/38/568747238.db2.gz TXCAQOBNRVIGSM-DEOSSOPVSA-N 0 1 424.508 4.919 40 30 HJEBMN CCOC(=O)c1ccc(-n2c(C)cc(C=NN=c3[nH]c4ccccc4n3C)c2C)cc1 ZINC000007343445 569337159 /nfs/dbraw/zinc/33/71/59/569337159.db2.gz FLFHNBXQHDOBGR-MFKUBSTISA-N 0 1 415.497 4.604 40 30 HJEBMN CCCc1nn2c(/C=[NH+]/[N-]c3nc4ccccc4s3)c(-c3ccccc3)nc2s1 ZINC000041074077 571252173 /nfs/dbraw/zinc/25/21/73/571252173.db2.gz AXPVIEQRMVCINC-LPYMAVHISA-N 0 1 418.551 5.466 40 30 HJEBMN COc1ccc(/C=C/C(=O)c2c(O)c(CC=C(C)C)c(OC)cc2OC)cc1OC ZINC000004104847 291277386 /nfs/dbraw/zinc/27/73/86/291277386.db2.gz FHZCTGDKXLNXHE-DHZHZOJOSA-N 0 1 412.482 4.831 40 30 biogenic,in-vitro HJEBMN CCn1c2ccccc2[nH]c1=NN=Cc1cc(C)n(-c2ccccc2C(=O)OC)c1C ZINC000408692188 557708147 /nfs/dbraw/zinc/70/81/47/557708147.db2.gz GSCVXGOQCWPZGO-MFKUBSTISA-N 0 1 415.497 4.696 40 30 HJEBMN O=[N+]([O-])c1ccc(Oc2ccc(CN=Nc3nc4ccccc4[nH]3)cc2)c([N+](=O)[O-])c1 ZINC000408727472 557782340 /nfs/dbraw/zinc/78/23/40/557782340.db2.gz ZEQNOAKHBZJQDC-MTJSOVHGSA-N 0 1 418.369 4.618 40 30 HJEBMN CC(C)/N=C1\S/C(=C\c2cc(Br)cc(Cl)c2O)C(=O)N1C(C)C ZINC000409213666 560696196 /nfs/dbraw/zinc/69/61/96/560696196.db2.gz QDSHTPBMQXMDOU-WKOWUCLCSA-N 0 1 417.756 4.897 40 30 HJEBMN O=S(=O)(Nc1ccccn1)c1ccc(/N=C/c2ccccc2C(F)(F)F)cc1 ZINC000004147903 560735338 /nfs/dbraw/zinc/73/53/38/560735338.db2.gz VAGXTZPLBXYQQW-ZMOGYAJESA-N 0 1 405.401 4.652 40 30 HJEBMN Cc1c(/N=C/c2cc(Br)cc(Br)c2O)cccc1[N+](=O)[O-] ZINC000003153412 568858707 /nfs/dbraw/zinc/85/87/07/568858707.db2.gz AQKUYPOUGLDODG-REZTVBANSA-N 0 1 414.053 4.884 40 30 HJEBMN COc1ccc(-c2cc(-c3ccc(Cl)c(Cl)c3)c(C#N)c(=O)[nH]2)cc1OC ZINC000016227586 569030180 /nfs/dbraw/zinc/03/01/80/569030180.db2.gz ITDAMTSPODTFEI-UHFFFAOYSA-N 0 1 401.249 4.905 40 30 HJEBMN C[N@H+]1CCc2nc(SCc3ccc(C(=O)[O-])cc3)c(C#N)c(-c3cccs3)c2C1 ZINC000019597368 569424107 /nfs/dbraw/zinc/42/41/07/569424107.db2.gz LIMRAGLXRDCUSF-UHFFFAOYSA-N 0 1 421.547 4.660 40 30 HJEBMN O=[N+]([O-])c1ccccc1/C=C\C=N/N1CCN(C2c3ccccc3-c3ccccc32)CC1 ZINC000019861285 569431561 /nfs/dbraw/zinc/43/15/61/569431561.db2.gz JIKXIYMGLIPJKC-VBVATKIGSA-N 0 1 424.504 4.981 40 30 HJEBMN O=C(NCc1cccnc1)c1ccccc1/N=C/c1cc(Cl)cc(Cl)c1O ZINC000001744051 526769670 /nfs/dbraw/zinc/76/96/70/526769670.db2.gz ATFXVYYZRSDIDJ-WYMPLXKRSA-N 0 1 400.265 4.775 40 30 HJEBMN Cn1c2ccccc2nc1/N=C\c1cc(Br)cc(Br)c1O ZINC000038167293 527114274 /nfs/dbraw/zinc/11/42/74/527114274.db2.gz STHMNISTADVPBA-LSCVHKIXSA-N 0 1 409.081 4.555 40 30 HJEBMN Cc1ccc(S(=O)(=O)Nc2ccccc2N=CC2=NC(c3ccco3)OC2=O)cc1 ZINC000016310593 558785355 /nfs/dbraw/zinc/78/53/55/558785355.db2.gz NHXAMYYKXPRYJT-LPYMAVHISA-N 0 1 423.450 4.500 40 30 HJEBMN CCc1nnc(C2=C(O)C(=Cc3cc(C(C)C)c(OC)cc3C)SC2=N)s1 ZINC000137365813 559291538 /nfs/dbraw/zinc/29/15/38/559291538.db2.gz DITGWRQDYVDFMJ-HNNQCDMISA-N 0 1 401.557 4.959 40 30 HJEBMN COC(=O)c1cccc(-c2ccc(C=NNc3ccc(C(F)(F)F)cn3)o2)c1C ZINC000409094503 560674676 /nfs/dbraw/zinc/67/46/76/560674676.db2.gz FOXDZHGVJCKQIR-OPEKNORGSA-N 0 1 403.360 4.901 40 30 HJEBMN O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(Br)cc1/C=N/O ZINC000409088030 560674976 /nfs/dbraw/zinc/67/49/76/560674976.db2.gz VSZDWVRDJHNMDE-FBCYGCLPSA-N 0 1 405.126 4.977 40 30 HJEBMN COc1cc(N2CCCC2)ccc1CN=Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000409100612 560677054 /nfs/dbraw/zinc/67/70/54/560677054.db2.gz QSAWVFODBAGIDH-FSJBWODESA-N 0 1 408.380 4.668 40 30 HJEBMN CCOc1ccc(/N=C2/SC(Cc3ccc(OC)c(Cl)c3)C(=O)N2CC)cc1 ZINC000409162406 560685736 /nfs/dbraw/zinc/68/57/36/560685736.db2.gz VDHXBGWUIBGGDT-KSHDEOPHSA-N 0 1 418.946 4.941 40 30 HJEBMN C=CCc1cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)ccc1OCC ZINC000059136322 568701439 /nfs/dbraw/zinc/70/14/39/568701439.db2.gz PJUAOFGHMMKFFT-DTQAZKPQSA-N 0 1 410.470 4.625 40 30 HJEBMN N#Cc1ccc(Nc2nc([C@H]3CCCCN3Cc3cccc4[nH]ccc43)cs2)cn1 ZINC000585294316 571305291 /nfs/dbraw/zinc/30/52/91/571305291.db2.gz PLFQVIOPWZREFM-JOCHJYFZSA-N 0 1 414.538 5.362 40 30 HJEBMN Cc1c(CN2CCC[C@@H]2c2cccc(Nc3ncc(C#N)s3)n2)[nH]c2ccccc12 ZINC000585293703 571305499 /nfs/dbraw/zinc/30/54/99/571305499.db2.gz KMXAYHDKGWGXMV-OAQYLSRUSA-N 0 1 414.538 5.280 40 30 HJEBMN CN(C)c1ccc(C=Nc2cc([NH+]=Cc3ccc(N(C)C)cc3)[n-]c(=S)n2)cc1 ZINC000101627373 569014569 /nfs/dbraw/zinc/01/45/69/569014569.db2.gz JJKQVKPZTKSZDX-OZEVPFDHSA-N 0 1 404.543 4.772 40 30 HJEBMN C[C@H]1CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1[C@H]2c1ccc(Cl)cc1Cl ZINC000022608259 526209909 /nfs/dbraw/zinc/20/99/09/526209909.db2.gz JLEXHKHZUYZXJH-UOWDBTKRSA-N 0 1 417.218 4.872 40 30 HJEBMN CC(C)/N=C1\S/C(=C/c2cc(Cl)cc(Br)c2O)C(=O)N1C(C)C ZINC000409203836 560693937 /nfs/dbraw/zinc/69/39/37/560693937.db2.gz ZCUKZSONXCNUBK-GEHGQZCVSA-N 0 1 417.756 4.897 40 30 HJEBMN N#Cc1ccnc(Nc2nc([C@H]3CCCN3Cc3cccc4[nH]ccc43)cs2)c1 ZINC000585293942 568746333 /nfs/dbraw/zinc/74/63/33/568746333.db2.gz BWLBLWKBKGCTRM-HXUWFJFHSA-N 0 1 400.511 4.972 40 30 HJEBMN Cn1c2ccccc2[nH]c1=NN=Cc1ccccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000007343311 569337185 /nfs/dbraw/zinc/33/71/85/569337185.db2.gz PGBXQHIWQNFHHA-OEAKJJBVSA-N 0 1 401.426 4.507 40 30 HJEBMN Cn1c2ccccc2nc1N=NCc1ccccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000007343311 569337186 /nfs/dbraw/zinc/33/71/86/569337186.db2.gz PGBXQHIWQNFHHA-OEAKJJBVSA-N 0 1 401.426 4.507 40 30 HJEBMN COc1ccc(/C=C/C(=O)Oc2ccc(/C=N/Cc3ccccc3)cc2)cc1OC ZINC000001072563 557170698 /nfs/dbraw/zinc/17/06/98/557170698.db2.gz QODUJSBGEJJGEF-WALZKBOFSA-N 0 1 401.462 4.942 40 30 HJEBMN CCOC(=O)c1ccccc1-n1c(C)cc(C=NN=c2[nH]c3ccccc3[nH]2)c1C ZINC000408589968 557499560 /nfs/dbraw/zinc/49/95/60/557499560.db2.gz NRZRHVLYWYFPLR-ZVHZXABRSA-N 0 1 401.470 4.593 40 30 HJEBMN CCOc1cc(C=NN=c2[nH]c3ccccc3[nH]2)cc(Br)c1OCC ZINC000408728683 557786721 /nfs/dbraw/zinc/78/67/21/557786721.db2.gz RJZOIDJKEOMVAW-RGVLZGJSSA-N 0 1 403.280 4.569 40 30 HJEBMN CCOc1c(Br)cc(CN=Nc2ccc(C(F)(F)F)cn2)cc1OC ZINC000409101743 560677283 /nfs/dbraw/zinc/67/72/83/560677283.db2.gz XQQXPXUVYUJVFD-GZIVZEMBSA-N 0 1 418.213 4.716 40 30 HJEBMN Cc1ccc(/N=C/c2cc(Br)cc(I)c2O)cc1 ZINC000409103186 560677482 /nfs/dbraw/zinc/67/74/82/560677482.db2.gz VBPYBNJZNNPYBQ-CAOOACKPSA-N 0 1 416.056 4.818 40 30 HJEBMN COc1cc(Cl)c(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC ZINC000409102907 560677503 /nfs/dbraw/zinc/67/75/03/560677503.db2.gz BRMDXKUNACLKCV-ODCIPOBUSA-N 0 1 403.744 4.730 40 30 HJEBMN CCOc1cc(C=C2SC(=N)C(c3nccs3)=C2O)ccc1OCC(C)C ZINC000137782303 569363065 /nfs/dbraw/zinc/36/30/65/569363065.db2.gz DLCDMGDIYVRBPG-QADQVNOWSA-N 0 1 402.541 4.994 40 30 HJEBMN C(=[NH+]/[N-]c1nc2ccccc2s1)\c1c(-c2ccccc2)nc2sc(C3CC3)nn12 ZINC000041074079 571304232 /nfs/dbraw/zinc/30/42/32/571304232.db2.gz HGRSQENHSKHSDQ-WSDLNYQXSA-N 0 1 416.535 5.391 40 30 HJEBMN Cc1cc(C=NN=c2[nH]c3ccccc3n2C)c(C)n1-c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000408665423 557649872 /nfs/dbraw/zinc/64/98/72/557649872.db2.gz TXZGSIBNXAXPMI-FSJBWODESA-N 0 1 422.876 4.988 40 30 HJEBMN COc1ccc(O)c(/C(CCCCCC/C(=N\O)c2cc(OC)ccc2O)=N/O)c1 ZINC000006181639 557693079 /nfs/dbraw/zinc/69/30/79/557693079.db2.gz OSKUUQXQTSDBBQ-BLVCXSLXSA-N 0 1 416.474 4.512 40 30 HJEBMN O=C(Oc1cccc(C=NN=c2[nH]c3ccccc3s2)c1)c1ccc([N+](=O)[O-])cc1 ZINC000408724491 557776768 /nfs/dbraw/zinc/77/67/68/557776768.db2.gz LEZNCUWPXHIGTG-LPYMAVHISA-N 0 1 418.434 4.870 40 30 HJEBMN O=c1c2ccccc2nc(N=NCc2c(O)ccc3ccccc32)n1-c1ccccc1 ZINC000004611087 560608030 /nfs/dbraw/zinc/60/80/30/560608030.db2.gz TVDAPVIEUQOHCM-WGOQTCKBSA-N 0 1 406.445 4.691 40 30 HJEBMN Cc1cc(N=NCc2cccc([N+](=O)[O-])c2)nc(-c2ccc(Br)cc2)n1 ZINC000004713102 560610871 /nfs/dbraw/zinc/61/08/71/560610871.db2.gz SDUNSMHBDPFEDD-RGVLZGJSSA-N 0 1 412.247 4.569 40 30 HJEBMN CCOc1cc([N+](=O)[O-])cc(/C=N/c2cccc(NC(=O)c3ccc(F)cc3)c2)c1O ZINC000008935068 560640598 /nfs/dbraw/zinc/64/05/98/560640598.db2.gz ZUJUEVRIPWJRLJ-ZMOGYAJESA-N 0 1 423.400 4.841 40 30 HJEBMN Oc1c(I)cc(Br)cc1/C=N\c1ccccc1F ZINC000409101975 560677304 /nfs/dbraw/zinc/67/73/04/560677304.db2.gz ZSLKIKAEWNKHOY-IDUWFGFVSA-N 0 1 420.019 4.649 40 30 HJEBMN CCOC(=O)c1ccc(-n2c(C)cc(CN=Nc3ccc([N+](=O)[O-])cc3)c2C)cc1 ZINC000059427381 568706455 /nfs/dbraw/zinc/70/64/55/568706455.db2.gz PTZLGISZCQIION-OEAKJJBVSA-N 0 1 406.442 4.625 40 30 HJEBMN CCCCc1ccc(CN2CCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)s1 ZINC000585293783 571306950 /nfs/dbraw/zinc/30/69/50/571306950.db2.gz MAICRQUIXFYVNR-QFIPXVFZSA-N 0 1 418.570 5.228 40 30 HJEBMN N#Cc1c2c(sc1NC(=O)CSc1nc3ccc(Cl)cc3[nH]1)CCCC2 ZINC000005483243 560626722 /nfs/dbraw/zinc/62/67/22/560626722.db2.gz MDRYVWLDJFRPAW-UHFFFAOYSA-N 0 1 402.932 4.759 40 30 HJEBMN C=CCOc1ccc(C=NNc2ccc(C(F)(F)F)cn2)cc1Br ZINC000409073375 560673596 /nfs/dbraw/zinc/67/35/96/560673596.db2.gz HFEHPDPKBIPATG-LSFURLLWSA-N 0 1 400.198 4.874 40 30 HJEBMN COc1c(Cl)cc(CN=Nc2ccc(C(F)(F)F)cn2)cc1Br ZINC000409089647 560675155 /nfs/dbraw/zinc/67/51/55/560675155.db2.gz OMJVJQUVWZQZGJ-AERZKKPOSA-N 0 1 408.605 4.971 40 30 HJEBMN C#CCOc1c(CC=C)cc(C=NNc2ccc(C(F)(F)F)cn2)cc1OCC ZINC000409104942 560676934 /nfs/dbraw/zinc/67/69/34/560676934.db2.gz LKOYCWZYFSAPGD-LGJNPRDNSA-N 0 1 403.404 4.686 40 30 HJEBMN O=S(=O)(Nc1cccnc1)c1ccc(/N=C/c2c(Cl)cccc2Cl)cc1 ZINC000100403702 560724554 /nfs/dbraw/zinc/72/45/54/560724554.db2.gz WJRWNRYKWBYRIE-WSDLNYQXSA-N 0 1 406.294 4.940 40 30 HJEBMN CCCC(=O)Nc1ccc(Cl)c(/N=C/c2cc([N+](=O)[O-])cc(OCC)c2O)c1 ZINC000006263828 560740650 /nfs/dbraw/zinc/74/06/50/560740650.db2.gz QEHGDXAJPNUTIL-SRZZPIQSSA-N 0 1 405.838 4.842 40 30 HJEBMN Cc1cc2c(cc1C=[NH+][N-]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)=CC(C)(C)N2C ZINC000208456529 568445652 /nfs/dbraw/zinc/44/56/52/568445652.db2.gz FPALMNCKIGVBAF-WSDLNYQXSA-N 0 1 409.446 4.889 40 30 HJEBMN N#CC(C(=O)CCCC(=O)Nc1cccc([N+](=O)[O-])c1)c1c(Cl)cccc1Cl ZINC000001613973 557276283 /nfs/dbraw/zinc/27/62/83/557276283.db2.gz WYHBMGHHMORGDS-AWEZNQCLSA-N 0 1 420.252 4.887 40 30 HJEBMN CC(C)C(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]2C(C)C ZINC000014611890 560222930 /nfs/dbraw/zinc/22/29/30/560222930.db2.gz AYAUOXWJIWVPSO-CQSZACIVSA-N 0 1 414.498 4.527 40 30 biogenic,in-vitro HJEBMN Cc1ccc(N2C(=O)C(=CNc3ccc(C4CCCCC4)cc3)C(=O)NC2=S)cc1 ZINC000408766398 560629947 /nfs/dbraw/zinc/62/99/47/560629947.db2.gz PYLORQTWGFIQJI-QEMKNDADSA-N 0 1 419.550 4.809 40 30 HJEBMN CCOc1cc(Br)c(CN=Nc2ccc(C(F)(F)F)cn2)cc1OC ZINC000409092411 560674422 /nfs/dbraw/zinc/67/44/22/560674422.db2.gz XSWSZOXSHDHEIM-GZIVZEMBSA-N 0 1 418.213 4.716 40 30 HJEBMN COc1cc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Cl)c1OC ZINC000409106213 560678539 /nfs/dbraw/zinc/67/85/39/560678539.db2.gz MWRQMUGPKPNCIW-ODCIPOBUSA-N 0 1 403.744 4.730 40 30 HJEBMN O=S(=O)(Nc1ccccn1)c1ccc(/N=C/c2cccc(C(F)(F)F)c2)cc1 ZINC000005882736 560738737 /nfs/dbraw/zinc/73/87/37/560738737.db2.gz QBWHXGGQPCSIJE-ZMOGYAJESA-N 0 1 405.401 4.652 40 30 HJEBMN COC(=O)c1cc(-c2ccc(C=N[N-]c3[nH+]c4ccccc4n3C)o2)ccc1Cl ZINC000007343365 569337225 /nfs/dbraw/zinc/33/72/25/569337225.db2.gz QABLKHPYPVNUQS-FSJBWODESA-N 0 1 408.845 4.719 40 30 HJEBMN O=C(Oc1ccc(C=NN=c2[nH]c3ccccc3s2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000033536793 526439975 /nfs/dbraw/zinc/43/99/75/526439975.db2.gz PCPGVOXPOKHSDD-XKZIYDEJSA-N 0 1 418.434 4.870 40 30 HJEBMN O=[N+]([O-])c1cc2c(cc1/C=N/c1ccc(-c3nc4ccccc4o3)c(O)c1)OCO2 ZINC000001434923 527340843 /nfs/dbraw/zinc/34/08/43/527340843.db2.gz FYWUWVLVIYEMTO-LSHDLFTRSA-N 0 1 403.350 4.588 40 30 HJEBMN CC(=O)Oc1ccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3ccccc3N2C(C)=O)cc1 ZINC000005486493 560737803 /nfs/dbraw/zinc/73/78/03/560737803.db2.gz PLABHYKOYCPWTE-DEOSSOPVSA-N 0 1 418.493 4.775 40 30 HJEBMN CC/N=C1\SC(=Cc2ccc(Sc3nc4ccc(C)cc4[nH]3)o2)C(=O)N1CC ZINC000059105259 568700445 /nfs/dbraw/zinc/70/04/45/568700445.db2.gz KZKBSWVUEFRPFB-HBDKKIGRSA-N 0 1 412.540 4.928 40 30 HJEBMN C#CCOc1ccc(CC2S/C(=N/c3ccc(C)c(C)c3)N(C)C2=O)cc1OCC ZINC000006960592 569335927 /nfs/dbraw/zinc/33/59/27/569335927.db2.gz YXJSDTUIGKWKEG-ZELUPATCSA-N 0 1 422.550 4.518 40 30 HJEBMN C[C@@H]1CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1[C@@H]2c1ccc(Cl)cc1Cl ZINC000022608253 526210040 /nfs/dbraw/zinc/21/00/40/526210040.db2.gz JLEXHKHZUYZXJH-JKYUHCHBSA-N 0 1 417.218 4.872 40 30 HJEBMN Cc1cc([N+](=O)[O-])cc(/C=N/c2ccc(I)cc2Cl)c1O ZINC000016269547 558782956 /nfs/dbraw/zinc/78/29/56/558782956.db2.gz XEXHEDSCBCBQAD-REZTVBANSA-N 0 1 416.602 4.617 40 30 HJEBMN O=[N+]([O-])c1ccc(Oc2ccc(C=NNc3ccc(C(F)(F)F)cn3)cc2)nc1 ZINC000409068444 560672609 /nfs/dbraw/zinc/67/26/09/560672609.db2.gz GLDKUJBCLRUOPV-PGGKNCGUSA-N 0 1 403.320 4.642 40 30 HJEBMN COc1ccc([N+](=O)[O-])cc1-c1ccc(C=NNc2ccc(C(F)(F)F)cn2)o1 ZINC000409069074 560672676 /nfs/dbraw/zinc/67/26/76/560672676.db2.gz UTMRUFDDPXBGLP-AUEPDCJTSA-N 0 1 406.320 4.723 40 30 HJEBMN COc1cc(C=NN=c2[nH]c3ccccc3s2)ccc1OC(=O)c1ccccc1 ZINC000059194461 568702377 /nfs/dbraw/zinc/70/23/77/568702377.db2.gz LQFYMTALKKVLFY-OEAKJJBVSA-N 0 1 403.463 4.970 40 30 HJEBMN C=CCn1cc(C=C2C(=O)NC(=S)N(c3cccc(F)c3)C2=O)c2ccccc21 ZINC000096476769 568721608 /nfs/dbraw/zinc/72/16/08/568721608.db2.gz CNIYJALLARJXMF-WOJGMQOQSA-N 0 1 405.454 4.638 40 30 HJEBMN N#Cc1ccc(Nc2cccc([C@H]3CCCN3Cc3cccn3-c3ccccn3)n2)cn1 ZINC000585295306 568746287 /nfs/dbraw/zinc/74/62/87/568746287.db2.gz UIBMEEOUODGAKV-HSZRJFAPSA-N 0 1 421.508 4.615 40 30 HJEBMN O=[N+]([O-])c1c(-c2ccccc2)n[nH]c1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000002525778 568779761 /nfs/dbraw/zinc/77/97/61/568779761.db2.gz CYLFCRGWOGMIRY-UHFFFAOYSA-N 0 1 407.192 4.910 40 30 HJEBMN N#Cc1ccc(Nc2nc([C@@H]3CCCCN3Cc3cccc4[nH]ccc43)cs2)cn1 ZINC000585294318 571305357 /nfs/dbraw/zinc/30/53/57/571305357.db2.gz PLFQVIOPWZREFM-QFIPXVFZSA-N 0 1 414.538 5.362 40 30 HJEBMN O=C(Oc1ccc(C=NN=c2[nH]c3ccccc3s2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000408730882 557791747 /nfs/dbraw/zinc/79/17/47/557791747.db2.gz VGLUUIYPAOARMZ-XKZIYDEJSA-N 0 1 418.434 4.870 40 30 HJEBMN O=C(c1cccs1)C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccc(Cl)cc1 ZINC000085409812 559056846 /nfs/dbraw/zinc/05/68/46/559056846.db2.gz UQEUSCMNVYDQSY-CQSZACIVSA-N 0 1 402.884 4.641 40 30 HJEBMN Cc1nnc(SCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)[nH]1 ZINC000006588353 569333673 /nfs/dbraw/zinc/33/36/73/569333673.db2.gz FACSGTCVSPXDFP-UHFFFAOYSA-N 0 1 415.478 4.643 40 30 HJEBMN Cc1n[nH]c(SCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)n1 ZINC000006588353 569333675 /nfs/dbraw/zinc/33/36/75/569333675.db2.gz FACSGTCVSPXDFP-UHFFFAOYSA-N 0 1 415.478 4.643 40 30 HJEBMN Cc1cc(C=NN=c2[nH]c3ccccc3n2C)c(C)n1-c1cc([N+](=O)[O-])ccc1C ZINC000007343448 569337168 /nfs/dbraw/zinc/33/71/68/569337168.db2.gz YTZDKTLQDZUYQU-YDZHTSKRSA-N 0 1 402.458 4.643 40 30 HJEBMN CC(C)Cc1ccc(CN2CCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)s1 ZINC000585294303 571305509 /nfs/dbraw/zinc/30/55/09/571305509.db2.gz PHSHNMCXSDSMDB-JOCHJYFZSA-N 0 1 418.570 5.084 40 30 HJEBMN COc1cc([N+](=O)[O-])cc(/C=N/c2cccc(-c3nc4ncccc4o3)c2C)c1O ZINC000005394160 557650609 /nfs/dbraw/zinc/65/06/09/557650609.db2.gz ZTOMHZOZWHMEEA-FOKLQQMPSA-N 0 1 404.382 4.571 40 30 HJEBMN Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C/c2cc(Cl)ccc2O)cc1 ZINC000104094080 559157935 /nfs/dbraw/zinc/15/79/35/559157935.db2.gz QBIJGAKQLQRDLW-LPYMAVHISA-N 0 1 400.887 4.905 40 30 HJEBMN COC(=O)c1ccc(-n2c(C)cc(CN=Nc3ccc([N+](=O)[O-])cc3)c2C)c(C)c1 ZINC000408908353 560652723 /nfs/dbraw/zinc/65/27/23/560652723.db2.gz BUZUXIIBMCIXTL-QRVIBDJDSA-N 0 1 406.442 4.543 40 30 HJEBMN CCc1n[nH]c(=S)n1N=Cc1ccc(OCc2ccc(Br)cc2)cc1 ZINC000008766355 560756138 /nfs/dbraw/zinc/75/61/38/560756138.db2.gz ZRNBTPVBJZFFLG-RGVLZGJSSA-N 0 1 417.332 4.727 40 30 HJEBMN CCOc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)cc(Cl)c3O)S2)cc1 ZINC000408742951 557809076 /nfs/dbraw/zinc/80/90/76/557809076.db2.gz UIHKLDIYAIQBIF-NVNXTCNLSA-N 0 1 409.294 4.989 40 30 HJEBMN O=C(c1cccs1)C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccc(Cl)cc1 ZINC000085409816 559056852 /nfs/dbraw/zinc/05/68/52/559056852.db2.gz UQEUSCMNVYDQSY-AWEZNQCLSA-N 0 1 402.884 4.641 40 30 HJEBMN C#CCOc1ccc(CC2S/C(=N/c3ccc(OCC)cc3)N(CCC)C2=O)cc1 ZINC000409149323 560683910 /nfs/dbraw/zinc/68/39/10/560683910.db2.gz BMEASIXQLLIMAQ-ZELUPATCSA-N 0 1 422.550 4.682 40 30 HJEBMN Cc1n[nH]c(Sc2ccc(C=Nc3cccc(Br)c3)cc2[N+](=O)[O-])n1 ZINC000409189564 560691004 /nfs/dbraw/zinc/69/10/04/560691004.db2.gz QMRSTYTZJLWUFD-GIJQJNRQSA-N 0 1 418.276 4.686 40 30 HJEBMN Cc1nc(Sc2ccc(C=Nc3cccc(Br)c3)cc2[N+](=O)[O-])n[nH]1 ZINC000409189564 560691006 /nfs/dbraw/zinc/69/10/06/560691006.db2.gz QMRSTYTZJLWUFD-GIJQJNRQSA-N 0 1 418.276 4.686 40 30 HJEBMN COc1ccc2[nH]c(CN3CCC[C@@H]3c3cccc(Nc4ccc(C#N)nc4)n3)cc2c1 ZINC000585295292 568746083 /nfs/dbraw/zinc/74/60/83/568746083.db2.gz TXCAQOBNRVIGSM-XMMPIXPASA-N 0 1 424.508 4.919 40 30 HJEBMN N#Cc1ccnc(Nc2nc([C@@H]3CCCN3Cc3cccc4[nH]ccc43)cs2)c1 ZINC000585293941 568746600 /nfs/dbraw/zinc/74/66/00/568746600.db2.gz BWLBLWKBKGCTRM-FQEVSTJZSA-N 0 1 400.511 4.972 40 30 HJEBMN Cc1nn(C(C)C)c(C)c1CN1CCC[C@@H]1c1cccc(Nc2ccc(C#N)nc2)n1 ZINC000585294029 568747254 /nfs/dbraw/zinc/74/72/54/568747254.db2.gz CYMWHXKNHVTWRI-HSZRJFAPSA-N 0 1 415.545 4.823 40 30 HJEBMN Fc1cc(F)c(F)c(NNc2cc(C(F)(F)F)nc(NC3CCCCC3)n2)c1F ZINC000329042552 571305181 /nfs/dbraw/zinc/30/51/81/571305181.db2.gz SNKSJHLXBUVNOB-UHFFFAOYSA-N 0 1 423.336 5.235 40 30 HJEBMN N#CC(C(=O)CCCC(=O)Nc1cccc([N+](=O)[O-])c1)c1c(Cl)cccc1Cl ZINC000008655386 557798883 /nfs/dbraw/zinc/79/88/83/557798883.db2.gz WYHBMGHHMORGDS-CQSZACIVSA-N 0 1 420.252 4.887 40 30 HJEBMN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000005446077 560626467 /nfs/dbraw/zinc/62/64/67/560626467.db2.gz UAOSDEPZQDPXRW-GGAORHGYSA-N 0 1 419.521 4.876 40 30 HJEBMN CCc1n[nH]c(=S)n1N=Cc1ccc(OCc2ccccc2)c(Br)c1 ZINC000045925819 560861560 /nfs/dbraw/zinc/86/15/60/560861560.db2.gz WEVZKHGIRQYLHW-RGVLZGJSSA-N 0 1 417.332 4.727 40 30 HJEBMN CCCCn1cc(CN2CCC[C@@H]2c2cccc(Nc3ccc(C#N)nc3)n2)c(C)n1 ZINC000585295388 568746030 /nfs/dbraw/zinc/74/60/30/568746030.db2.gz XRDALDMZUNJUSB-HSZRJFAPSA-N 0 1 415.545 4.734 40 30 HJEBMN C#CCOc1ccc(CC2S/C(=N/c3ccc(C)c(C)c3)N(C)C2=O)cc1OCC ZINC000006960580 569335923 /nfs/dbraw/zinc/33/59/23/569335923.db2.gz YXJSDTUIGKWKEG-GJQPQMNHSA-N 0 1 422.550 4.518 40 30 HJEBMN CCOC(=O)c1cccc(-n2c(C)cc(C=NN=c3[nH]c4ccccc4n3C)c2C)c1 ZINC000007343444 569337205 /nfs/dbraw/zinc/33/72/05/569337205.db2.gz DCZCOPQJNOKFGN-MFKUBSTISA-N 0 1 415.497 4.604 40 30 HJEBMN CCOc1cccc(/C=N\N2CCN(C3c4ccccc4-c4ccccc43)CC2)c1O ZINC000012465733 569401626 /nfs/dbraw/zinc/40/16/26/569401626.db2.gz AZSJZKVOKRNQEA-IMRQLAEWSA-N 0 1 413.521 4.512 40 30 HJEBMN CCCc1ccc(CN2CCC[C@@H](c3csc(Nc4ccc(C#N)nc4)n3)C2)o1 ZINC000585295146 571307452 /nfs/dbraw/zinc/30/74/52/571307452.db2.gz NAWBQIVXERUNND-MRXNPFEDSA-N 0 1 407.543 5.078 40 30 HJEBMN CCOC(=O)CC1=Nc2c(C#N)c3ccccn3c2C(=Nc2ccc(C)cc2)SC1 ZINC000032603882 520399905 /nfs/dbraw/zinc/39/99/05/520399905.db2.gz LUGJMYDKIMNNLJ-CYVGHIJSSA-N 0 1 416.506 4.803 40 30 HJEBMN C[C@@H]1CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1[C@H]2c1ccc(Cl)cc1Cl ZINC000022608257 526210190 /nfs/dbraw/zinc/21/01/90/526210190.db2.gz JLEXHKHZUYZXJH-WJWGPLDTSA-N 0 1 417.218 4.872 40 30 HJEBMN Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C\c2cc(Cl)ccc2O)cc1 ZINC000017429163 558827443 /nfs/dbraw/zinc/82/74/43/558827443.db2.gz QBIJGAKQLQRDLW-XKZIYDEJSA-N 0 1 400.887 4.905 40 30 HJEBMN O=C(c1cccs1)C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccccc1Cl ZINC000085409722 559056868 /nfs/dbraw/zinc/05/68/68/559056868.db2.gz SCVSJJBDCPZLPU-AWEZNQCLSA-N 0 1 402.884 4.641 40 30 HJEBMN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000004952245 560617056 /nfs/dbraw/zinc/61/70/56/560617056.db2.gz UAOSDEPZQDPXRW-FYYLOGMGSA-N 0 1 419.521 4.876 40 30 HJEBMN O=C(Oc1ccc(C=NN=c2[nH]c3ccccc3s2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000013302634 560805802 /nfs/dbraw/zinc/80/58/02/560805802.db2.gz PCPGVOXPOKHSDD-LPYMAVHISA-N 0 1 418.434 4.870 40 30 HJEBMN Cc1cc2c(cc1C=[NH+][N-]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H](C)CC(C)(C)N2C ZINC000208215793 568443610 /nfs/dbraw/zinc/44/36/10/568443610.db2.gz MUVRAAFLFZFKMT-LVCXCXRVSA-N 0 1 411.462 4.979 40 30 HJEBMN CCOc1cc(C=C2SC(=N)C(c3nccs3)=C2O)ccc1OCC(C)C ZINC000033385886 568696960 /nfs/dbraw/zinc/69/69/60/568696960.db2.gz DLCDMGDIYVRBPG-MQHZDOENSA-N 0 1 402.541 4.994 40 30 HJEBMN C=CCOc1ccc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1CC=C ZINC000059136361 568701344 /nfs/dbraw/zinc/70/13/44/568701344.db2.gz MUBYPMRXOWBFFZ-SAPNQHFASA-N 0 1 422.481 4.791 40 30 HJEBMN CCCCn1cc(CN2CCC[C@H]2c2cccc(Nc3ccc(C#N)nc3)n2)c(C)n1 ZINC000585295389 568746358 /nfs/dbraw/zinc/74/63/58/568746358.db2.gz XRDALDMZUNJUSB-QHCPKHFHSA-N 0 1 415.545 4.734 40 30 HJEBMN N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc(Cl)cc(Cl)c2O)C1=O ZINC000409173215 569386677 /nfs/dbraw/zinc/38/66/77/569386677.db2.gz NPSFBPUBYGVGOM-GIDUJCDVSA-N 0 1 405.262 4.807 40 30 HJEBMN CCn1c2ccccc2[nH]c1=NN=Cc1cc(C)n(-c2ccc(C(=O)OC)cc2)c1C ZINC000408692607 557709264 /nfs/dbraw/zinc/70/92/64/557709264.db2.gz QOMNBHSZRKVMSA-MFKUBSTISA-N 0 1 415.497 4.696 40 30 HJEBMN CCCCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1c(C)n[nH]c1C ZINC000004713674 560610961 /nfs/dbraw/zinc/61/09/61/560610961.db2.gz UJHRTKPWIZWGID-KAXIZBKFSA-N 0 1 413.572 4.801 40 30 HJEBMN CCOc1cc([N+](=O)[O-])cc(/C=N/c2cccc(-c3nc4ccccc4[nH]3)c2)c1O ZINC000005285462 560625731 /nfs/dbraw/zinc/62/57/31/560625731.db2.gz NQAGZGRDYIYIOT-YDZHTSKRSA-N 0 1 402.410 4.993 40 30 HJEBMN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000005446056 560626330 /nfs/dbraw/zinc/62/63/30/560626330.db2.gz UAOSDEPZQDPXRW-GMAHTHKFSA-N 0 1 419.521 4.876 40 30 HJEBMN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(O)c(Cl)c2)C1=O ZINC000408995279 560662609 /nfs/dbraw/zinc/66/26/09/560662609.db2.gz BHULGGNDKYDQMG-WJDWOHSUSA-N 0 1 401.871 4.589 40 30 HJEBMN FC(F)(F)c1n[nH]c(=S)n1N=Cc1ccc(OCc2ccc(Cl)cc2)cc1 ZINC000027525830 527691110 /nfs/dbraw/zinc/69/11/10/527691110.db2.gz AEZSKKIDYKLIOL-LSFURLLWSA-N 0 1 412.824 4.700 40 30 HJEBMN Oc1c(Br)cc(Br)cc1/C=N/c1ccc2nccnc2c1 ZINC000006335111 557699544 /nfs/dbraw/zinc/69/95/44/557699544.db2.gz FGVSUELWQVFOEQ-DNTJNYDQSA-N 0 1 407.065 4.611 40 30 HJEBMN CCn1c2ccccc2nc1N=NCc1ccccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000408692209 557708393 /nfs/dbraw/zinc/70/83/93/557708393.db2.gz HDMRINGDGDOBIR-BUVRLJJBSA-N 0 1 415.453 4.989 40 30 HJEBMN CCn1c2ccccc2[nH]c1=NN=Cc1ccccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000408692209 557708395 /nfs/dbraw/zinc/70/83/95/557708395.db2.gz HDMRINGDGDOBIR-BUVRLJJBSA-N 0 1 415.453 4.989 40 30 HJEBMN CCn1c2ccccc2[nH+]c1[N-]N=Cc1ccc(COc2ccccc2[N+](=O)[O-])o1 ZINC000408692575 557709381 /nfs/dbraw/zinc/70/93/81/557709381.db2.gz PNPPBYPMDYPCJJ-LPYMAVHISA-N 0 1 405.414 4.582 40 30 HJEBMN O=C(c1cccs1)C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccccc1Cl ZINC000085409719 559056899 /nfs/dbraw/zinc/05/68/99/559056899.db2.gz SCVSJJBDCPZLPU-CQSZACIVSA-N 0 1 402.884 4.641 40 30 HJEBMN CCc1nnc(C2=C(O)C(=Cc3cc(C)n(-c4ccccc4)c3C)SC2=N)s1 ZINC000136081198 559289293 /nfs/dbraw/zinc/28/92/93/559289293.db2.gz OOHUJHXLEURVRN-NHEOGQCNSA-N 0 1 408.552 4.926 40 30 HJEBMN COc1cc([N+](=O)[O-])cc(/C=N/c2cccc(-c3cc4ccccc4oc3=O)c2)c1O ZINC000013550390 560815698 /nfs/dbraw/zinc/81/56/98/560815698.db2.gz JJRJBIYPUBQCGV-ZMOGYAJESA-N 0 1 416.389 4.833 40 30 HJEBMN Cc1ccc(S(=O)(=O)Oc2ccc(C=NN=c3[nH]c4ccccc4s3)cc2)cc1 ZINC000059483049 568707356 /nfs/dbraw/zinc/70/73/56/568707356.db2.gz CMALGXABVMQXBO-HYARGMPZSA-N 0 1 423.519 4.818 40 30 HJEBMN CCCCc1ccc(CN2CCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)s1 ZINC000585293779 571306927 /nfs/dbraw/zinc/30/69/27/571306927.db2.gz MAICRQUIXFYVNR-JOCHJYFZSA-N 0 1 418.570 5.228 40 30 HJEBMN COC(=O)c1cccc(-n2c(C)cc(C=NNc3nc4ccccc4s3)c2C)c1 ZINC000408586961 557493538 /nfs/dbraw/zinc/49/35/38/557493538.db2.gz DGZQIFURANXYBM-YDZHTSKRSA-N 0 1 404.495 4.936 40 30 HJEBMN COC(=O)c1cccc(-n2c(C)cc(C=[NH+][N-]c3nc4ccccc4s3)c2C)c1 ZINC000408586961 557493543 /nfs/dbraw/zinc/49/35/43/557493543.db2.gz DGZQIFURANXYBM-YDZHTSKRSA-N 0 1 404.495 4.936 40 30 HJEBMN C=CCOc1cccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)c1 ZINC000408629634 557572208 /nfs/dbraw/zinc/57/22/08/557572208.db2.gz FLLLMGRRVQOEBL-UHFFFAOYSA-N 0 1 422.506 4.613 40 30 HJEBMN CCOc1c(Br)cc(C=NN=c2[nH]c3ccccc3s2)cc1OC ZINC000408868492 560648777 /nfs/dbraw/zinc/64/87/77/560648777.db2.gz MTHFMCXGZXAIRN-VXLYETTFSA-N 0 1 406.305 4.912 40 30 HJEBMN COC(=O)c1ccc(-c2ccc(C=NNc3ccc(C(F)(F)F)cn3)o2)c(C)c1 ZINC000409095677 560675719 /nfs/dbraw/zinc/67/57/19/560675719.db2.gz IBGLVRIANLWYCS-OPEKNORGSA-N 0 1 403.360 4.901 40 30 HJEBMN C#CCOc1ccc(CC2S/C(=N/c3ccc(OCC)cc3)N(CCC)C2=O)cc1 ZINC000409149322 560683921 /nfs/dbraw/zinc/68/39/21/560683921.db2.gz BMEASIXQLLIMAQ-GJQPQMNHSA-N 0 1 422.550 4.682 40 30 HJEBMN CCCCOc1ccc(/C=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1 ZINC000004980171 560736718 /nfs/dbraw/zinc/73/67/18/560736718.db2.gz PTFQOKDSXBJIRI-JJIBRWJFSA-N 0 1 409.511 4.812 40 30 HJEBMN O=[N+]([O-])c1ccc(C=NNc2nc(C(Cl)(Cl)Cl)nc3ccccc32)cc1 ZINC000013302374 560805848 /nfs/dbraw/zinc/80/58/48/560805848.db2.gz PNNCLJLHXYWJOA-AWQFTUOYSA-N 0 1 410.648 4.811 40 30 HJEBMN N#Cc1ccccc1-c1ccc(CCCOCOC(=O)c2cccc3nc[nH]c32)cc1 ZINC000604972151 568909733 /nfs/dbraw/zinc/90/97/33/568909733.db2.gz BGPORKMABJAVFV-UHFFFAOYSA-N 0 1 411.461 4.865 40 30 HJEBMN