smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1cc([N+](=O)[O-])ccc1Cl)n1ncnc1N2 ZINC000022608698 527032930 /nfs/dbraw/zinc/03/29/30/527032930.db2.gz CNRATYRQVGDMAX-MLCYQJTMSA-N 0 1 411.805 3.848 40 30 HHEBMN N#Cc1c2ccccc2sc1NC=C1C(=O)NC(=S)N(c2ccccc2)C1=O ZINC000006240748 557695681 /nfs/dbraw/zinc/69/56/81/557695681.db2.gz BNZQORORQMJYDZ-XHADFYDMSA-N 0 1 404.476 3.539 40 30 HHEBMN CCOc1cccc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c1 ZINC000408742746 557808860 /nfs/dbraw/zinc/80/88/60/557808860.db2.gz SMFIMXIZEBHUEV-XYHOIZSOSA-N 0 1 401.875 3.505 40 30 HHEBMN C=CCOc1cccc(/C=C2/SC(=S)N(NC(=O)c3cccs3)C2=O)c1 ZINC000409338064 560712421 /nfs/dbraw/zinc/71/24/21/560712421.db2.gz CGSXEPXGJPFBIB-RVDMUPIBSA-N 0 1 402.522 3.859 40 30 HHEBMN Cc1n[nH]c(C)c1C(=O)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(Cl)c1 ZINC000095116731 568596114 /nfs/dbraw/zinc/59/61/14/568596114.db2.gz VQCAOTNKMGAUDC-IBGZPJMESA-N 0 1 422.872 3.853 40 30 HHEBMN O=c1cccc2n1C[C@H]1C[C@@H]2CN(CC#CCC2(O)c3ccccc3-c3ccccc32)C1 ZINC000217454698 569038945 /nfs/dbraw/zinc/03/89/45/569038945.db2.gz BCVJJUMCRYRDLD-LEWJYISDSA-N 0 1 422.528 3.577 40 30 HHEBMN COc1ccc(CCN2C(=O)C(=O)C(C(C)=O)[C@H]2c2ccc(Cl)cc2)cc1OC ZINC000000902918 523943830 /nfs/dbraw/zinc/94/38/30/523943830.db2.gz PASGWSWZMOVNEW-HXUWFJFHSA-N 0 1 415.873 3.884 40 30 HHEBMN Cc1ccc(N2C(=O)C(=CNc3cccc(Br)c3)C(=O)NC2=S)cc1 ZINC000408754570 557816565 /nfs/dbraw/zinc/81/65/65/557816565.db2.gz NXQOZIFITSDHNP-ANQVYJHKSA-N 0 1 416.300 3.524 40 30 HHEBMN O=C(c1cccs1)C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000085409782 559056885 /nfs/dbraw/zinc/05/68/85/559056885.db2.gz SZYYOYDIJCQPNT-CQSZACIVSA-N 0 1 413.436 3.896 40 30 HHEBMN CCN(CC)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1 ZINC000408759040 559271616 /nfs/dbraw/zinc/27/16/16/559271616.db2.gz WVPKJKGPDVHWEC-JVMBGAFUSA-N 0 1 408.527 3.608 40 30 HHEBMN CCOc1cc([N+](=O)[O-])cc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)c1O ZINC000408960599 560657943 /nfs/dbraw/zinc/65/79/43/560657943.db2.gz HDCDRTBNGUJILR-OVCLIPMQSA-N 0 1 403.391 3.730 40 30 HHEBMN C#CCOc1ccc(CC2S/C(=N/c3ccc(OC)cc3)N(C)C2=O)cc1OCC ZINC000409161302 560685765 /nfs/dbraw/zinc/68/57/65/560685765.db2.gz MWEUDJMBRHRPSI-VANSDEMISA-N 0 1 424.522 3.910 40 30 HHEBMN COc1ccccc1[C@@H]1C(C(=O)c2ccc(C)cc2)C(=O)C(=O)N1C[C@H]1CCCO1 ZINC000019138666 560871960 /nfs/dbraw/zinc/87/19/60/560871960.db2.gz JODKTIAQQPYTOH-DYESRHJHSA-N 0 1 407.466 3.761 40 30 HHEBMN COc1ccccc1[C@H]1C(C(=O)c2ccc(C)cc2)C(=O)C(=O)N1C[C@@H]1CCCO1 ZINC000019138647 560871967 /nfs/dbraw/zinc/87/19/67/560871967.db2.gz JODKTIAQQPYTOH-UWJYYQICSA-N 0 1 407.466 3.761 40 30 HHEBMN C=CCc1cc(/C=C2/C(=O)NC(=O)N(C3CCCCC3)C2=O)cc(OCC)c1OC ZINC000015013889 569004417 /nfs/dbraw/zinc/00/44/17/569004417.db2.gz JVKSZUVXOUXSTN-AQTBWJFISA-N 0 1 412.486 3.617 40 30 HHEBMN C=CCn1ncc(CN2CCC([C@H](NC(=O)C3CCC3)c3ccccn3)CC2)c1C ZINC000019554433 569018109 /nfs/dbraw/zinc/01/81/09/569018109.db2.gz QZDVQMLDADNLNK-QHCPKHFHSA-N 0 1 407.562 3.642 40 30 HHEBMN N#Cc1ccc(-c2ccc(/C=C3\C(=O)NC(=S)N(c4ccccc4F)C3=O)o2)cc1 ZINC000409015485 569386499 /nfs/dbraw/zinc/38/64/99/569386499.db2.gz NIHZFMRYQKQWIQ-LFIBNONCSA-N 0 1 417.421 3.789 40 30 HHEBMN COc1ccc(/C=N\NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1O ZINC000031669900 523459348 /nfs/dbraw/zinc/45/93/48/523459348.db2.gz BHWIGKCYMHCEOW-WSVATBPTSA-N 0 1 409.678 3.673 40 30 HHEBMN CN(C)c1nc(=NN=Cc2c(O)ccc3ccccc32)nc(NCc2ccccc2)[nH]1 ZINC000005719596 557670330 /nfs/dbraw/zinc/67/03/30/557670330.db2.gz JUPSWNXHYVWRSO-MFKUBSTISA-N 0 1 413.485 3.855 40 30 HHEBMN N#Cc1c2c(sc1NC(=O)CSc1nc(-c3ccccc3O)n[nH]1)CCCC2 ZINC000004129553 560599308 /nfs/dbraw/zinc/59/93/08/560599308.db2.gz IQKHXKPTKGAGPD-UHFFFAOYSA-N 0 1 411.512 3.720 40 30 HHEBMN CCOc1cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc([N+](=O)[O-])c1O ZINC000408967128 560659331 /nfs/dbraw/zinc/65/93/31/560659331.db2.gz SLDQMLODZWCINK-MHWRWJLKSA-N 0 1 415.427 3.599 40 30 HHEBMN COc1cc(/C=N/O)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000409066192 560672252 /nfs/dbraw/zinc/67/22/52/560672252.db2.gz KJAAWGIBDFHUIE-CAOOACKPSA-N 0 1 420.668 3.687 40 30 HHEBMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3C)C2=O)cc(OC)c1OC ZINC000409221050 560698761 /nfs/dbraw/zinc/69/87/61/560698761.db2.gz JZVWGVJTTOUPQE-SFQUDFHCSA-N 0 1 422.506 3.572 40 30 HHEBMN C#CCOc1ccc(CN2CCN(c3ccccc3[C@@H](O)c3nccs3)CC2)cc1 ZINC000012143975 568993846 /nfs/dbraw/zinc/99/38/46/568993846.db2.gz RCIHZRLNRIJHQO-HSZRJFAPSA-N 0 1 419.550 3.559 40 30 HHEBMN CCCCCCCCOc1c(Cl)cc(C=C2C(=O)NC(=O)NC2=O)cc1OC ZINC000108191532 569362930 /nfs/dbraw/zinc/36/29/30/569362930.db2.gz BPYQSHQEOPZLKD-UHFFFAOYSA-N 0 1 408.882 3.837 40 30 HHEBMN CCCCc1ncc(CN2CCCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)[nH]1 ZINC000585295085 571306851 /nfs/dbraw/zinc/30/68/51/571306851.db2.gz ZMFQGUSAPPXKMM-OAQYLSRUSA-N 0 1 416.533 4.280 40 30 HHEBMN O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1cc([N+](=O)[O-])ccc1Cl)n1ncnc1N2 ZINC000022608707 527024284 /nfs/dbraw/zinc/02/42/84/527024284.db2.gz CNRATYRQVGDMAX-YPMLDQLKSA-N 0 1 411.805 3.848 40 30 HHEBMN N#Cc1c2ccccc2sc1NC=C1C(=O)NC(=S)N(c2ccccc2)C1=O ZINC000006240779 557695635 /nfs/dbraw/zinc/69/56/35/557695635.db2.gz BNZQORORQMJYDZ-URMYYVDKSA-N 0 1 404.476 3.539 40 30 HHEBMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1cccc2cccnc21 ZINC000408742042 557808887 /nfs/dbraw/zinc/80/88/87/557808887.db2.gz OYHOUQHDWZNVPN-QCXKMSLLSA-N 0 1 408.870 3.655 40 30 HHEBMN Cc1ccc(N2C(=O)C(=CNc3ccc(Br)cc3)C(=O)NC2=S)cc1 ZINC000408753905 557816512 /nfs/dbraw/zinc/81/65/12/557816512.db2.gz KYZAYXKFEAZTEO-RKQRPNFGSA-N 0 1 416.300 3.524 40 30 HHEBMN CC([NH+]=Nc1nnc(SCC(=O)NC2CCCC2)[n-]1)C12CC3CC(CC(C3)C1)C2 ZINC000020159855 558342591 /nfs/dbraw/zinc/34/25/91/558342591.db2.gz LEWKBDXSRRJUIR-ZMOGYAJESA-N 0 1 416.595 3.960 40 30 HHEBMN O=C(OCC#CCSc1nc2ccccc2s1)C1=C[C@@H]2C=CC=C[C@H]2OC1=O ZINC000004501881 560606576 /nfs/dbraw/zinc/60/65/76/560606576.db2.gz XHQSQEUZFMRFBY-WMLDXEAASA-N 0 1 409.488 3.529 40 30 HHEBMN CCOc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc([N+](=O)[O-])c1O ZINC000409037264 560668879 /nfs/dbraw/zinc/66/88/79/560668879.db2.gz SZQNCSLQCVDOON-UHFFFAOYSA-N 0 1 412.442 3.742 40 30 HHEBMN COc1ccc(-c2n[nH]c(=S)n2N=Cc2cc(Br)ccc2O)cc1 ZINC000254488228 568756599 /nfs/dbraw/zinc/75/65/99/568756599.db2.gz JVKLYNSQJNELIP-UHFFFAOYSA-N 0 1 405.277 3.967 40 30 HHEBMN CC(C)(C)OC(=O)N1CC[C@@](O)(C#Cc2ccccc2)[C@@H](NCc2ccccc2)C1 ZINC000095951399 568936825 /nfs/dbraw/zinc/93/68/25/568936825.db2.gz JFXGPLVYMSYVOG-DHLKQENFSA-N 0 1 406.526 3.568 40 30 HHEBMN C=CCN1CCN(Cc2ccccn2)C[C@@H](Cc2ccc(-c3cccnc3)cc2)C1=O ZINC000019015286 569017672 /nfs/dbraw/zinc/01/76/72/569017672.db2.gz MRYRTUJLBYXBQC-XMMPIXPASA-N 0 1 412.537 3.833 40 30 HHEBMN CCc1n[nH]c(=S)n1N=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1 ZINC000008182959 569339808 /nfs/dbraw/zinc/33/98/08/569339808.db2.gz JJAIAKNXGZMXCX-RGVLZGJSSA-N 0 1 413.459 3.881 40 30 HHEBMN CC(C)N1CC=C2[C@@H](C1)[C@H](c1ccc(C#N)cc1)C(Br)=C(N)C2(C#N)C#N ZINC000012401579 569400904 /nfs/dbraw/zinc/40/09/04/569400904.db2.gz UUBHLAIHZMVPPW-AEFFLSMTSA-N 0 1 422.330 3.521 40 30 HHEBMN COc1ccccc1[C@H]1C(C(=O)c2ccc(C)cc2)C(=O)C(=O)N1C[C@H]1CCCO1 ZINC000019138659 524801965 /nfs/dbraw/zinc/80/19/65/524801965.db2.gz JODKTIAQQPYTOH-UTKZUKDTSA-N 0 1 407.466 3.761 40 30 HHEBMN COc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000005260061 557642416 /nfs/dbraw/zinc/64/24/16/557642416.db2.gz FZROJHQDELHKJC-ZHACJKMWSA-N 0 1 415.496 3.761 40 30 HHEBMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1cccc2cnccc21 ZINC000408742284 557808867 /nfs/dbraw/zinc/80/88/67/557808867.db2.gz QNDQWOVCTPERQF-IMQYADFFSA-N 0 1 408.870 3.655 40 30 HHEBMN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]cn3)[C@H]2c2ccc(F)cc2)cc1 ZINC000013640682 558830948 /nfs/dbraw/zinc/83/09/48/558830948.db2.gz BJENKWXHSDAIIT-FQEVSTJZSA-N 0 1 405.429 3.678 40 30 HHEBMN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCc3cnc[nH]3)[C@H]2c2ccc(F)cc2)cc1 ZINC000013640682 558830950 /nfs/dbraw/zinc/83/09/50/558830950.db2.gz BJENKWXHSDAIIT-FQEVSTJZSA-N 0 1 405.429 3.678 40 30 HHEBMN COc1ccccc1[C@@H]1C(C(=O)c2ccc(C)cc2)C(=O)C(=O)N1C[C@@H]1CCCO1 ZINC000019138652 560871969 /nfs/dbraw/zinc/87/19/69/560871969.db2.gz JODKTIAQQPYTOH-LAUBAEHRSA-N 0 1 407.466 3.761 40 30 HHEBMN C=CCc1cc(CN2CCC(NC(C)=O)(c3ccccc3F)CC2)cc(OC)c1O ZINC000012344202 568994697 /nfs/dbraw/zinc/99/46/97/568994697.db2.gz SCIQZIMHWJBRHB-UHFFFAOYSA-N 0 1 412.505 3.896 40 30 HHEBMN C=CCN1CCN(Cc2ccncc2)C[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O ZINC000019015368 569017678 /nfs/dbraw/zinc/01/76/78/569017678.db2.gz RABBPMQJZLUHRP-VWLOTQADSA-N 0 1 412.537 3.833 40 30 HHEBMN CC1=C(C(O)=CC(=O)C(=O)NC2C3CC4CC(C3)CC2C4)Sc2ccccc2N1 ZINC000102934339 520791478 /nfs/dbraw/zinc/79/14/78/520791478.db2.gz IAYLXAZUBSDEJC-UHFFFAOYSA-N 0 1 410.539 3.905 40 30 HHEBMN Cc1ccc(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)c(Br)c1 ZINC000408739477 557805467 /nfs/dbraw/zinc/80/54/67/557805467.db2.gz CFAHLYYJRRLDEG-RNDVCUHJSA-N 0 1 416.300 3.524 40 30 HHEBMN CO[C@]1(NS(=O)(=O)c2ccc(C)cc2)c2ccccc2C(=O)C(Cl)=C1Cl ZINC000000837128 559282266 /nfs/dbraw/zinc/28/22/66/559282266.db2.gz FAJWYJXYEQZDGW-GOSISDBHSA-N 0 1 412.294 3.658 40 30 HHEBMN C#CCN1C(=O)S/C(=C/c2cc(Br)cc(Br)c2O)C1=O ZINC000408917452 560653499 /nfs/dbraw/zinc/65/34/99/560653499.db2.gz USSFFUPCRALKKJ-BJMVGYQFSA-N 0 1 417.078 3.587 40 30 HHEBMN C=CCn1ncc(CN2CCC([C@@H](NC(=O)C3CCC3)c3ccccn3)CC2)c1C ZINC000019554430 569018187 /nfs/dbraw/zinc/01/81/87/569018187.db2.gz QZDVQMLDADNLNK-HSZRJFAPSA-N 0 1 407.562 3.642 40 30 HHEBMN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N[C@H]2c2cccc(Br)c2)cc1 ZINC000040125141 569283137 /nfs/dbraw/zinc/28/31/37/569283137.db2.gz YXBQWEDXOBYGGZ-KRWDZBQOSA-N 0 1 414.255 3.880 40 30 HHEBMN S=c1[nH]nc(-c2ccccc2)n1N=Cc1cc2c(cc1Br)OCO2 ZINC000196451727 970001810 /nfs/dbraw/zinc/00/18/10/970001810.db2.gz KBEDMAXDUPXADA-QGMBQPNBSA-N 0 1 403.261 3.981 40 30 HHEBMN O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1cc([N+](=O)[O-])ccc1Cl)n1ncnc1N2 ZINC000022608700 527032477 /nfs/dbraw/zinc/03/24/77/527032477.db2.gz CNRATYRQVGDMAX-MGNBDDOMSA-N 0 1 411.805 3.848 40 30 HHEBMN O=C(CSc1nnc(N=[NH+]C2CCCC2)[n-]1)NCc1cccc(C(F)(F)F)c1 ZINC000020437043 558363244 /nfs/dbraw/zinc/36/32/44/558363244.db2.gz VJLMJSIHUYCLJS-UHFFFAOYSA-N 0 1 412.441 3.574 40 30 HHEBMN Cc1cccc(N2C(=O)C[C@@H](SC(=N)Nc3ccc(Br)cc3)C2=O)c1 ZINC000017994648 559124081 /nfs/dbraw/zinc/12/40/81/559124081.db2.gz DMAZSRUKIHSDNM-OAHLLOKOSA-N 0 1 418.316 3.769 40 30 HHEBMN C=CCOC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000209900293 560873348 /nfs/dbraw/zinc/87/33/48/560873348.db2.gz SDJWDDVYGPTKBQ-JOCHJYFZSA-N 0 1 417.465 3.589 40 30 HHEBMN N#Cc1ccccc1NC(=O)CSc1nc(-c2ccc(Br)cc2)n[nH]1 ZINC000003336318 568881864 /nfs/dbraw/zinc/88/18/64/568881864.db2.gz TYHBXXQOETVQBZ-UHFFFAOYSA-N 0 1 414.288 3.837 40 30 HHEBMN C=CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(C3CCCCC3)C2=O)cc1OC ZINC000015013885 569004435 /nfs/dbraw/zinc/00/44/35/569004435.db2.gz YXPALBTWUJOJOB-GDNBJRDFSA-N 0 1 418.877 3.708 40 30 HHEBMN N#CCn1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)c2ccccc21 ZINC000107986645 569353271 /nfs/dbraw/zinc/35/32/71/569353271.db2.gz IBWFWBPPMLYJJS-LICLKQGHSA-N 0 1 420.881 3.650 40 30 HHEBMN CCCCCCCCOc1ccc(Br)cc1C=C1C(=O)NC(=O)NC1=O ZINC000109355405 569362948 /nfs/dbraw/zinc/36/29/48/569362948.db2.gz AKOAQXMGTXHDFW-UHFFFAOYSA-N 0 1 423.307 3.938 40 30 HHEBMN N#Cc1c(NC(=O)C[NH+]2CCC(C(=O)[O-])(c3ccccc3)CC2)sc2c1CCCC2 ZINC000408549063 569385844 /nfs/dbraw/zinc/38/58/44/569385844.db2.gz WHMHGTYXLSTEKB-UHFFFAOYSA-N 0 1 423.538 3.555 40 30 HHEBMN COc1ccc(/C=N/NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1O ZINC000001657202 557279238 /nfs/dbraw/zinc/27/92/38/557279238.db2.gz BHWIGKCYMHCEOW-CNHKJKLMSA-N 0 1 409.678 3.673 40 30 HHEBMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(OCC)c3)C2=O)ccc1OC ZINC000408743070 557809176 /nfs/dbraw/zinc/80/91/76/557809176.db2.gz ULPYRJRWVHKZKJ-CPNJWEJPSA-N 0 1 422.506 3.654 40 30 HHEBMN Cc1ccc(N2C(=O)C(=CNc3cccc(Br)c3)C(=O)NC2=S)cc1 ZINC000408754583 557816590 /nfs/dbraw/zinc/81/65/90/557816590.db2.gz NXQOZIFITSDHNP-RKQRPNFGSA-N 0 1 416.300 3.524 40 30 HHEBMN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2cccnc2)cc1 ZINC000005920715 560628529 /nfs/dbraw/zinc/62/85/29/560628529.db2.gz YWNLFLYTAXWHIB-IBGZPJMESA-N 0 1 418.405 3.634 40 30 HHEBMN COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)cc([N+](=O)[O-])c1O ZINC000409400640 560720857 /nfs/dbraw/zinc/72/08/57/560720857.db2.gz AHLVGRKUKUKAGY-UHFFFAOYSA-N 0 1 416.393 3.568 40 30 HHEBMN N#Cc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1 ZINC000408856959 569386238 /nfs/dbraw/zinc/38/62/38/569386238.db2.gz LYKFYRNAWYVGSY-XYOKQWHBSA-N 0 1 402.262 3.696 40 30 HHEBMN Cc1ccccc1NC=C1C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O ZINC000408740650 557806312 /nfs/dbraw/zinc/80/63/12/557806312.db2.gz HUSYUURJHLHKIH-DGURAOSJSA-N 0 1 416.300 3.524 40 30 HHEBMN Cc1cc(Br)ccc1NC=C1C(=O)NC(=S)N(c2ccccc2)C1=O ZINC000008873428 557812980 /nfs/dbraw/zinc/81/29/80/557812980.db2.gz SIUWVPTWDQZPSW-DGURAOSJSA-N 0 1 416.300 3.524 40 30 HHEBMN COC(=O)COc1c(Cl)cc(C=NN=c2[nH]c3ccccc3s2)cc1OC ZINC000006441191 560742263 /nfs/dbraw/zinc/74/22/63/560742263.db2.gz QPCLAYSFZDCZOU-AWQFTUOYSA-N 0 1 405.863 3.956 40 30 HHEBMN COc1cc(/C=C2/S/C(=N\c3ccccc3Cl)NC2=O)cc([N+](=O)[O-])c1O ZINC000019286723 560872395 /nfs/dbraw/zinc/87/23/95/560872395.db2.gz DPEQGZUAFSZPDM-RIYZIHGNSA-N 0 1 405.819 3.854 40 30 HHEBMN COc1cc([N+](=O)[O-])cc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1O ZINC000058900544 568700784 /nfs/dbraw/zinc/70/07/84/568700784.db2.gz RBQSGSCQBOIWOZ-FBCYGCLPSA-N 0 1 400.269 3.682 40 30 HHEBMN N#Cc1ccc(Nc2nccc([C@H]3CCCN3CCOCc3ccccc3)n2)cn1 ZINC000585294687 568747269 /nfs/dbraw/zinc/74/72/69/568747269.db2.gz UBELLCIALNDDQS-JOCHJYFZSA-N 0 1 400.486 3.841 40 30 HHEBMN N#Cc1cnc(Nc2cccc([C@@H]3CCC[N@@H+]3Cc3ccc(C(=O)[O-])cc3)n2)s1 ZINC000585294336 571305323 /nfs/dbraw/zinc/30/53/23/571305323.db2.gz PWVSOYJNHZSCSL-SFHVURJKSA-N 0 1 405.483 4.189 40 30 HHEBMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc2ncccc2c1 ZINC000408740775 557806588 /nfs/dbraw/zinc/80/65/88/557806588.db2.gz IAIXTVWTRMWDTJ-IMQYADFFSA-N 0 1 408.870 3.655 40 30 HHEBMN COc1ccc2c(C)cc([N-][NH+]=C(C)c3cn(C)n(-c4ccccc4)c3=O)nc2c1 ZINC000017127103 558823453 /nfs/dbraw/zinc/82/34/53/558823453.db2.gz OGXUDJYVYJGVJK-PCLIKHOPSA-N 0 1 401.470 3.877 40 30 HHEBMN COc1ccc2c(C)cc(NN=C(C)c3cn(C)n(-c4ccccc4)c3=O)nc2c1 ZINC000017127103 558823454 /nfs/dbraw/zinc/82/34/54/558823454.db2.gz OGXUDJYVYJGVJK-PCLIKHOPSA-N 0 1 401.470 3.877 40 30 HHEBMN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000005446208 560626446 /nfs/dbraw/zinc/62/64/46/560626446.db2.gz AAVOLQQAPNBXGV-IFMALSPDSA-N 0 1 420.509 3.818 40 30 HHEBMN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000005446083 560626453 /nfs/dbraw/zinc/62/64/53/560626453.db2.gz AAVOLQQAPNBXGV-IRLDBZIGSA-N 0 1 420.509 3.818 40 30 HHEBMN C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=S)N(c2ccccc2)C1=O ZINC000408817427 560644636 /nfs/dbraw/zinc/64/46/36/560644636.db2.gz XRLFQAMTDQRSBW-HMMYKYKNSA-N 0 1 412.470 3.683 40 30 HHEBMN N#Cc1ccc(Nc2nccc([C@@H]3CCCN3CCOCc3ccccc3)n2)cn1 ZINC000585294690 568746019 /nfs/dbraw/zinc/74/60/19/568746019.db2.gz UBELLCIALNDDQS-QFIPXVFZSA-N 0 1 400.486 3.841 40 30 HHEBMN Cc1ccc(-c2noc([C@@H]3Cc4nc[nH]c4CN3C(=O)c3ccc(C#N)cc3)n2)cc1 ZINC000015675800 291257011 /nfs/dbraw/zinc/25/70/11/291257011.db2.gz KQHAWJJLZPFENE-FQEVSTJZSA-N 0 1 410.437 3.580 40 30 biogenic,in-vitro HHEBMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1cccc2cccnc21 ZINC000408742045 557808848 /nfs/dbraw/zinc/80/88/48/557808848.db2.gz OYHOUQHDWZNVPN-QHBIDGPYSA-N 0 1 408.870 3.655 40 30 HHEBMN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000005446188 560626513 /nfs/dbraw/zinc/62/65/13/560626513.db2.gz AAVOLQQAPNBXGV-RBBKRZOGSA-N 0 1 420.509 3.818 40 30 HHEBMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3C)C2=O)cc(OC)c1O ZINC000409128353 560681349 /nfs/dbraw/zinc/68/13/49/560681349.db2.gz FEFDHNBTYXBDDF-GZTJUZNOSA-N 0 1 422.506 3.577 40 30 HHEBMN COc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc([N+](=O)[O-])c1O ZINC000409284810 560706662 /nfs/dbraw/zinc/70/66/62/560706662.db2.gz RUACSRRKMWTMPS-UHFFFAOYSA-N 0 1 422.441 3.949 40 30 HHEBMN Cc1cccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C#N)cc4)o3)C(=O)NC2=S)c1 ZINC000409024886 569386489 /nfs/dbraw/zinc/38/64/89/569386489.db2.gz YRUSLZIYRCCNCD-XDHOZWIPSA-N 0 1 413.458 3.958 40 30 HHEBMN CCCCc1ncc(CN2CCCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)[nH]1 ZINC000585295084 571306887 /nfs/dbraw/zinc/30/68/87/571306887.db2.gz ZMFQGUSAPPXKMM-NRFANRHFSA-N 0 1 416.533 4.280 40 30 HHEBMN Cc1ccc(CCCN2CCCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)o1 ZINC000585293384 571308191 /nfs/dbraw/zinc/30/81/91/571308191.db2.gz GJLOHMSDWMCRHK-JOCHJYFZSA-N 0 1 402.502 4.548 40 30 HHEBMN C=CCN(C)C(=O)[C@H]1C[N@H+]2CC[C@@H]1C[C@@H]2Cn1cc(-c2ccc(C(C)(C)C)cc2)nn1 ZINC000008300682 291247039 /nfs/dbraw/zinc/24/70/39/291247039.db2.gz YTTNNSPLYYRXOI-FCEUIQTBSA-N 0 1 421.589 3.597 40 30 biogenic,in-vitro HHEBMN C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)ccc1OC ZINC000038771239 519130337 /nfs/dbraw/zinc/13/03/37/519130337.db2.gz GSJNQKWRVFSWDE-UHFFFAOYSA-N 0 1 423.494 3.872 40 30 HHEBMN C=CCOc1ccccc1/C=C1\SC(=S)N(NC(=O)c2cccs2)C1=O ZINC000408529637 557295759 /nfs/dbraw/zinc/29/57/59/557295759.db2.gz IUACNKSECLOJCP-PTNGSMBKSA-N 0 1 402.522 3.859 40 30 HHEBMN CCOc1ccccc1NC=C1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O ZINC000408741020 557806610 /nfs/dbraw/zinc/80/66/10/557806610.db2.gz JGRPIBCVIBHSIJ-VPNURPJOSA-N 0 1 401.875 3.505 40 30 HHEBMN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@H]4CCCO4)[C@@H]3c3ccccc3)ccc2O1 ZINC000016734738 560861476 /nfs/dbraw/zinc/86/14/76/560861476.db2.gz YTMUEDRHVNYOJV-VQPPSCEASA-N 0 1 419.477 3.767 40 30 HHEBMN C#CCOc1ccc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1OC ZINC000059136100 568701127 /nfs/dbraw/zinc/70/11/27/568701127.db2.gz NDCRYOMZQZCENK-SDNWHVSQSA-N 0 1 410.426 3.518 40 30 HHEBMN C#CCn1cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)c2ccccc21 ZINC000107956046 569353171 /nfs/dbraw/zinc/35/31/71/569353171.db2.gz QQBSNXPOFOZZLF-XSFVSMFZSA-N 0 1 413.502 3.668 40 30 HHEBMN COC(=O)c1sc(NC(=O)c2c(F)c(F)c(OC)c(F)c2F)c(C#N)c1C ZINC000408629195 569386150 /nfs/dbraw/zinc/38/61/50/569386150.db2.gz PDMNBCJTLFBYIB-UHFFFAOYSA-N 0 1 402.325 3.532 40 30 HHEBMN CC(=O)c1sc(NC(=O)CSc2nc(Cc3ccccc3)n[nH]2)c(C#N)c1C ZINC000409385436 569387135 /nfs/dbraw/zinc/38/71/35/569387135.db2.gz LURKUBFLTKTTIV-UHFFFAOYSA-N 0 1 411.512 3.571 40 30 HHEBMN Cn1cc(CN2CCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c2ccccc21 ZINC000585293383 571310558 /nfs/dbraw/zinc/31/05/58/571310558.db2.gz GEDLSZJEMOADQY-QHCPKHFHSA-N 0 1 409.497 4.316 40 30 HHEBMN C=CCN1C(=O)NC(=O)/C(=C\c2ccc(OCc3c(F)cccc3Cl)cc2)C1=O ZINC000208650159 970019470 /nfs/dbraw/zinc/01/94/70/970019470.db2.gz UAHUEBFPCOBYNP-RVDMUPIBSA-N 0 1 414.820 3.706 40 30 HHEBMN O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1cc([N+](=O)[O-])ccc1Cl)n1ncnc1N2 ZINC000022608703 527024302 /nfs/dbraw/zinc/02/43/02/527024302.db2.gz CNRATYRQVGDMAX-XTZNXHDOSA-N 0 1 411.805 3.848 40 30 HHEBMN Cc1ccc(C)n1-c1ccc(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1 ZINC000408740257 557806144 /nfs/dbraw/zinc/80/61/44/557806144.db2.gz JQCUOSNERXHZRG-LSCMLXDISA-N 0 1 416.506 3.861 40 30 HHEBMN CCOc1cccc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c1 ZINC000408742745 557808960 /nfs/dbraw/zinc/80/89/60/557808960.db2.gz SMFIMXIZEBHUEV-BTZNOAQDSA-N 0 1 401.875 3.505 40 30 HHEBMN CCOC(=O)C=C(NNc1cc(Cl)ccc1[N+](=O)[O-])NC(=O)Nc1ccccc1 ZINC000016682250 558799503 /nfs/dbraw/zinc/79/95/03/558799503.db2.gz SXGACZNAHBIQNT-UHFFFAOYSA-N 0 1 419.825 3.749 40 30 HHEBMN Cc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000000864426 559292285 /nfs/dbraw/zinc/29/22/85/559292285.db2.gz UOLIKBJHMRSSJQ-UYAOXDASSA-N 0 1 422.437 3.661 40 30 HHEBMN COc1cc([N+](=O)[O-])cc(/C=C2\S/C(=N\Cc3cc(C)cc(C)c3)NC2=O)c1O ZINC000059533301 568708986 /nfs/dbraw/zinc/70/89/86/568708986.db2.gz VHNABFZZQPMIDG-IUXPMGMMSA-N 0 1 413.455 3.686 40 30 HHEBMN C=CCNC(=O)[C@]1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)c2ccn[nH]2)C1 ZINC000072390541 568920236 /nfs/dbraw/zinc/92/02/36/568920236.db2.gz VIFZSNSVGRRMPL-QHCPKHFHSA-N 0 1 420.538 3.515 40 30 HHEBMN Cc1ccccc1N1C(=O)/C(=C/c2ccc(-c3ccccc3C#N)o2)C(=O)NC1=S ZINC000409246507 569386988 /nfs/dbraw/zinc/38/69/88/569386988.db2.gz CCPAJWJWBNYWMX-LDADJPATSA-N 0 1 413.458 3.958 40 30 HHEBMN COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc([N+](=O)[O-])c1O ZINC000408528051 557296305 /nfs/dbraw/zinc/29/63/05/557296305.db2.gz CEYBMBAOPASHFG-ZSOIEALJSA-N 0 1 405.819 3.854 40 30 HHEBMN COCCCN1C(=O)C(=O)C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(Cl)cc1 ZINC000006621549 557710727 /nfs/dbraw/zinc/71/07/27/557710727.db2.gz WAJWUPVPGOBNOF-IBGZPJMESA-N 0 1 415.873 3.963 40 30 HHEBMN O=[N+]([O-])c1ccc(N=NCc2cc(Br)cc(Br)c2O)nc1 ZINC000408750829 557812353 /nfs/dbraw/zinc/81/23/53/557812353.db2.gz SFRWMZCKTZPYIJ-BNCCVWRVSA-N 0 1 416.029 3.666 40 30 HHEBMN Cc1ccc(N2C(=O)C(=CNc3ccc(Br)cc3)C(=O)NC2=S)cc1 ZINC000408753904 557816519 /nfs/dbraw/zinc/81/65/19/557816519.db2.gz KYZAYXKFEAZTEO-ANQVYJHKSA-N 0 1 416.300 3.524 40 30 HHEBMN COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)c1 ZINC000005446216 560626457 /nfs/dbraw/zinc/62/64/57/560626457.db2.gz KORYADLPPJZJIB-TZIWHRDSSA-N 0 1 407.466 3.761 40 30 HHEBMN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2cccnc2)cc1 ZINC000005920300 560628496 /nfs/dbraw/zinc/62/84/96/560628496.db2.gz YWNLFLYTAXWHIB-LJQANCHMSA-N 0 1 418.405 3.634 40 30 HHEBMN COc1cc(N2CCOCC2)ccc1CN=Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000409230859 560700347 /nfs/dbraw/zinc/70/03/47/560700347.db2.gz GPVUMQXKYHUKKE-FMCGGJTJSA-N 0 1 424.379 3.905 40 30 HHEBMN COCc1ccc(CN2CCC(c3cc(Nc4ccc(C#N)nc4)nc(C)n3)CC2)o1 ZINC000585294424 568746684 /nfs/dbraw/zinc/74/66/84/568746684.db2.gz FCEINUGKPOGSCR-UHFFFAOYSA-N 0 1 418.501 3.914 40 30 HHEBMN COc1ccc(/N=C2/SC(Cc3cc(OC)c(OC)c(OC)c3)C(=O)N2C)cc1 ZINC000008091955 569339482 /nfs/dbraw/zinc/33/94/82/569339482.db2.gz RBWKKPSWOYVQPX-VEGAHXMMSA-N 0 1 416.499 3.525 40 30 HHEBMN Cc1ccccc1N1C(=O)/C(=C/c2ccc(-c3ccc(C#N)cc3)o2)C(=O)NC1=S ZINC000409221963 569386958 /nfs/dbraw/zinc/38/69/58/569386958.db2.gz ADWVWOIBVNJZTL-LDADJPATSA-N 0 1 413.458 3.958 40 30 HHEBMN COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]cn2)c1 ZINC000036612953 524108943 /nfs/dbraw/zinc/10/89/43/524108943.db2.gz UAQDWRKDIGSDFF-OAQYLSRUSA-N 0 1 417.465 3.548 40 30 HHEBMN Cc1ccc(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)c(Br)c1 ZINC000408739476 557805447 /nfs/dbraw/zinc/80/54/47/557805447.db2.gz CFAHLYYJRRLDEG-NPNVKNKFSA-N 0 1 416.300 3.524 40 30 HHEBMN Cc1ccc(C)n1-c1ccc(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1 ZINC000408740258 557806202 /nfs/dbraw/zinc/80/62/02/557806202.db2.gz JQCUOSNERXHZRG-PGLVWIQMSA-N 0 1 416.506 3.861 40 30 HHEBMN O=C(OCC#CCSc1nc2ccccc2s1)C1=C[C@H]2C=CC=C[C@H]2OC1=O ZINC000004501883 560606553 /nfs/dbraw/zinc/60/65/53/560606553.db2.gz XHQSQEUZFMRFBY-RHSMWYFYSA-N 0 1 409.488 3.529 40 30 HHEBMN C=CCn1cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)c2ccccc21 ZINC000408917292 560653489 /nfs/dbraw/zinc/65/34/89/560653489.db2.gz QLIITVASSUHHDV-PDGQHHTCSA-N 0 1 405.454 3.798 40 30 HHEBMN CCc1ccc(N2C(=O)/C(=C/c3cn(CC#N)c4ccccc34)C(=O)NC2=S)cc1 ZINC000409375895 560716230 /nfs/dbraw/zinc/71/62/30/560716230.db2.gz QNTDRGGMAIIDMK-CPNJWEJPSA-N 0 1 414.490 3.559 40 30 HHEBMN Cc1ccc(CCCN2CCCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)o1 ZINC000585293387 571308145 /nfs/dbraw/zinc/30/81/45/571308145.db2.gz GJLOHMSDWMCRHK-QFIPXVFZSA-N 0 1 402.502 4.548 40 30 HHEBMN CCOC(=O)COc1ccc(C=C2SC(=N)C(c3nccs3)=C2O)cc1OC ZINC000137605608 569363062 /nfs/dbraw/zinc/36/30/62/569363062.db2.gz YYHGRUCPHCRICZ-OFDIPOHZSA-N 0 1 418.496 3.511 40 30 HHEBMN Cc1cccc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c1 ZINC000408741441 557807939 /nfs/dbraw/zinc/80/79/39/557807939.db2.gz LZEMRXGKEPNQFH-VYXQJKENSA-N 0 1 416.300 3.524 40 30 HHEBMN CCCCc1ncc(CN2CCC[C@H]2c2cccc(Nc3ncc(C#N)s3)n2)[nH]1 ZINC000585294426 571306960 /nfs/dbraw/zinc/30/69/60/571306960.db2.gz RDKXVKYGSJDHIH-SFHVURJKSA-N 0 1 407.547 4.556 40 30 HHEBMN CCOc1cc([N+](=O)[O-])cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)c1O ZINC000408966676 560658304 /nfs/dbraw/zinc/65/83/04/560658304.db2.gz PUDKDFWBUGGVOA-CXUHLZMHSA-N 0 1 415.427 3.599 40 30 HHEBMN Oc1ccc(Cl)cc1C=NN=c1nc(N2CCCCC2)[nH]c(N2CCCCC2)n1 ZINC000004737381 560736262 /nfs/dbraw/zinc/73/62/62/560736262.db2.gz XXDPGHIYIGDWDR-HYARGMPZSA-N 0 1 415.929 3.657 40 30 HHEBMN CN(C)c1ccc(C=[NH+][N-]c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Br ZINC000059426244 568706177 /nfs/dbraw/zinc/70/61/77/568706177.db2.gz ZCZIQFFZSCVUKG-RQZCQDPDSA-N 0 1 408.212 3.778 40 30 HHEBMN Cc1cc2c(cc1CN1CCC[C@H]1c1ccnc(Nc3ccc(C#N)nc3)n1)OCO2 ZINC000585293750 568746671 /nfs/dbraw/zinc/74/66/71/568746671.db2.gz LTVQWSYRMAUAHL-FQEVSTJZSA-N 0 1 414.469 3.861 40 30 HHEBMN C#CCOc1cccc(C[NH+]2CCC(c3cc(=O)[n-]c(-c4ccccn4)n3)CC2)c1 ZINC000072392873 568920275 /nfs/dbraw/zinc/92/02/75/568920275.db2.gz JYJJRWONDVCQDU-UHFFFAOYSA-N 0 1 400.482 3.636 40 30 HHEBMN C=CCN1CCN(Cc2ccncc2)C[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O ZINC000019015366 569017640 /nfs/dbraw/zinc/01/76/40/569017640.db2.gz RABBPMQJZLUHRP-RUZDIDTESA-N 0 1 412.537 3.833 40 30 HHEBMN C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1OC ZINC000020455591 569018869 /nfs/dbraw/zinc/01/88/69/569018869.db2.gz OELXUOIBPMVCIC-UHFFFAOYSA-N 0 1 423.494 3.872 40 30 HHEBMN C=CCn1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)c2ccccc21 ZINC000208467721 970018339 /nfs/dbraw/zinc/01/83/39/970018339.db2.gz OVEXDECMKQJPIZ-FOWTUZBSSA-N 0 1 405.454 3.798 40 30 HHEBMN FC(F)(F)c1ccc(NN=Cc2cc(Br)c(N3CCOCC3)o2)nc1 ZINC000408936761 560656044 /nfs/dbraw/zinc/65/60/44/560656044.db2.gz FYIHXZNBMZAHIB-NKVSQWTQSA-N 0 1 419.201 3.739 40 30 HHEBMN FC(F)(F)c1ccc([N-][NH+]=Cc2cc(Br)c(N3CCOCC3)o2)nc1 ZINC000408936761 560656045 /nfs/dbraw/zinc/65/60/45/560656045.db2.gz FYIHXZNBMZAHIB-NKVSQWTQSA-N 0 1 419.201 3.739 40 30 HHEBMN Oc1ccc(C=NNc2ccc(C(F)(F)F)cn2)cc1I ZINC000408962831 560658533 /nfs/dbraw/zinc/65/85/33/560658533.db2.gz JVOOMTJGBQXWEU-SWNXQHNESA-N 0 1 407.133 3.857 40 30 HHEBMN CCCCc1ncc(CN2CCC[C@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)[nH]1 ZINC000585294928 568746759 /nfs/dbraw/zinc/74/67/59/568746759.db2.gz VZGNSZQAVQFNCZ-FQEVSTJZSA-N 0 1 402.506 3.890 40 30 HHEBMN N#Cc1cc(N)c(N2CCN(Cc3ccccc3)CC2)n1Cc1ccc(Cl)cc1 ZINC000225872153 568783737 /nfs/dbraw/zinc/78/37/37/568783737.db2.gz QELHRFFVOURYHG-UHFFFAOYSA-N 0 1 405.933 3.966 40 30 HHEBMN C=CCc1c(C)nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)[nH]c1=O ZINC000013611859 569000319 /nfs/dbraw/zinc/00/03/19/569000319.db2.gz YVRZQNJYFSORLM-UHFFFAOYSA-N 0 1 400.526 3.718 40 30 HHEBMN C=CCN1CCN(Cc2ccncc2)C[C@@H](Cc2ccc(-c3cccnc3)cc2)C1=O ZINC000019015293 569017608 /nfs/dbraw/zinc/01/76/08/569017608.db2.gz MZVHLWAXRDSOEV-RUZDIDTESA-N 0 1 412.537 3.833 40 30 HHEBMN C=CCN1C(=O)NC(=O)/C(=C/c2ccc(Sc3ccc(C)cc3)c([N+](=O)[O-])c2)C1=O ZINC000032124721 518838220 /nfs/dbraw/zinc/83/82/20/518838220.db2.gz ZNSVDEQSSBUUAI-LFIBNONCSA-N 0 1 423.450 3.702 40 30 HHEBMN NC(=NO[C@]1(c2ccccc2)OC(=O)C(=O)C1C(=O)c1ccccc1)c1ccccc1 ZINC000008652823 557798599 /nfs/dbraw/zinc/79/85/99/557798599.db2.gz AUBLNSUKFIHIEG-DEOSSOPVSA-N 0 1 414.417 3.638 40 30 HHEBMN Cc1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000408740039 557805838 /nfs/dbraw/zinc/80/58/38/557805838.db2.gz CPHGPEIBKIREKO-IXJMWADBSA-N 0 1 416.300 3.524 40 30 HHEBMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc2ncccc2c1 ZINC000408740774 557806540 /nfs/dbraw/zinc/80/65/40/557806540.db2.gz IAIXTVWTRMWDTJ-BRUSPLQXSA-N 0 1 408.870 3.655 40 30 HHEBMN CCOc1ccccc1NC=C1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O ZINC000408741019 557806576 /nfs/dbraw/zinc/80/65/76/557806576.db2.gz JGRPIBCVIBHSIJ-FVUPAENESA-N 0 1 401.875 3.505 40 30 HHEBMN CCOC(=O)CSc1nnc(NC(=O)CSc2nc3ccc(C)cc3[nH]2)s1 ZINC000008813836 557809590 /nfs/dbraw/zinc/80/95/90/557809590.db2.gz YUMMOMFMORQSHM-UHFFFAOYSA-N 0 1 423.545 3.758 40 30 HHEBMN C#CCN(C)Cc1nc(C2(O)CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cs1 ZINC000225469986 560043192 /nfs/dbraw/zinc/04/31/92/560043192.db2.gz XCYYYLUYRHXEGO-UHFFFAOYSA-N 0 1 423.504 3.711 40 30 biogenic,in-vitro HHEBMN Cc1cc(=O)[nH]c(N=CNc2ccc(OC(=O)c3ccc(Br)o3)cc2)n1 ZINC000001087634 560555892 /nfs/dbraw/zinc/55/58/92/560555892.db2.gz LIOAOGXEXJASFR-UHFFFAOYSA-N 0 1 417.219 3.837 40 30 HHEBMN Cc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000006406708 560631163 /nfs/dbraw/zinc/63/11/63/560631163.db2.gz UOLIKBJHMRSSJQ-AZUAARDMSA-N 0 1 422.437 3.661 40 30 HHEBMN O=[N+]([O-])c1cccnc1N=NCc1cc(Br)cc(Br)c1O ZINC000409101638 560677154 /nfs/dbraw/zinc/67/71/54/560677154.db2.gz PZSLWYODIMKBQD-OMCISZLKSA-N 0 1 416.029 3.666 40 30 HHEBMN C#CCOc1ccc(CN2CCC[C@H](c3nnsc3-c3cc(C)no3)C2)cc1OC ZINC000072396695 568920148 /nfs/dbraw/zinc/92/01/48/568920148.db2.gz NZDKSCXNQCNYHX-KRWDZBQOSA-N 0 1 424.526 3.902 40 30 HHEBMN C=CCN1CCN(Cc2cccnc2)C[C@H](Cc2ccc(-c3cccnc3)cc2)C1=O ZINC000019015291 569017657 /nfs/dbraw/zinc/01/76/57/569017657.db2.gz GEWGNJBRJWQQOE-VWLOTQADSA-N 0 1 412.537 3.833 40 30 HHEBMN CC(C)N1CC=C2[C@H](C1)[C@H](c1ccc(C#N)cc1)C(Br)=C(N)C2(C#N)C#N ZINC000008768276 569390260 /nfs/dbraw/zinc/39/02/60/569390260.db2.gz UUBHLAIHZMVPPW-WMZOPIPTSA-N 0 1 422.330 3.521 40 30 HHEBMN COc1cc(C=Nn2c(=S)[nH]nc2C2CCCCC2)cc(OC)c1OC(C)=O ZINC000001250091 557251467 /nfs/dbraw/zinc/25/14/67/557251467.db2.gz BVNZEKFKVKFNIJ-JAIQZWGSSA-N 0 1 404.492 3.813 40 30 HHEBMN COCCCN1C(=O)C(=O)C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(Cl)cc1 ZINC000006621532 557710623 /nfs/dbraw/zinc/71/06/23/557710623.db2.gz WAJWUPVPGOBNOF-LJQANCHMSA-N 0 1 415.873 3.963 40 30 HHEBMN Cc1ccccc1NC=C1C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O ZINC000408740648 557806398 /nfs/dbraw/zinc/80/63/98/557806398.db2.gz HUSYUURJHLHKIH-ANKPHQHTSA-N 0 1 416.300 3.524 40 30 HHEBMN Cc1cc(Br)ccc1NC=C1C(=O)NC(=S)N(c2ccccc2)C1=O ZINC000008873430 557812972 /nfs/dbraw/zinc/81/29/72/557812972.db2.gz SIUWVPTWDQZPSW-ANKPHQHTSA-N 0 1 416.300 3.524 40 30 HHEBMN Cc1ccc(N2C(=O)C(=CNc3ccccc3Br)C(=O)NC2=S)cc1 ZINC000408757594 558753551 /nfs/dbraw/zinc/75/35/51/558753551.db2.gz AOKDAWIXAFQFJE-NPNVKNKFSA-N 0 1 416.300 3.524 40 30 HHEBMN CCCCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1C[C@@H](C)O[C@H](C)C1 ZINC000002304735 560559524 /nfs/dbraw/zinc/55/95/24/560559524.db2.gz PGVAYZOITNHWPL-KURKYZTESA-N 0 1 409.534 3.547 40 30 HHEBMN O=C(OCC#CCSc1nc2ccccc2s1)C1=C[C@H]2C=CC=C[C@@H]2OC1=O ZINC000004501880 560606585 /nfs/dbraw/zinc/60/65/85/560606585.db2.gz XHQSQEUZFMRFBY-PBHICJAKSA-N 0 1 409.488 3.529 40 30 HHEBMN COc1cc(N2CCCC2)c(OC)cc1C=[NH+][N-]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000409093686 560674602 /nfs/dbraw/zinc/67/46/02/560674602.db2.gz BCOQXUOCPXHHPR-UDWIEESQSA-N 0 1 415.406 3.566 40 30 HHEBMN C#CCOc1ccc(CC2S/C(=N/c3ccc(OC)cc3)N(C)C2=O)cc1OCC ZINC000409161303 560685805 /nfs/dbraw/zinc/68/58/05/560685805.db2.gz MWEUDJMBRHRPSI-ZGBROZEESA-N 0 1 424.522 3.910 40 30 HHEBMN C=CCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3cccs3)C2=O)cc1 ZINC000409346824 560713046 /nfs/dbraw/zinc/71/30/46/560713046.db2.gz ODVWOVVKBFKQTQ-RVDMUPIBSA-N 0 1 402.522 3.859 40 30 HHEBMN COc1ccc(-c2n[nH]c(=S)n2N=Cc2cc(Br)ccc2O)cc1 ZINC000055389459 523177691 /nfs/dbraw/zinc/17/76/91/523177691.db2.gz JVKLYNSQJNELIP-NVMNQCDNSA-N 0 1 405.277 3.967 40 30 HHEBMN Clc1cccc(C=NN=c2nc(N3CCCC3)[nH]c(N3CCCC3)n2)c1Cl ZINC000408725534 557779742 /nfs/dbraw/zinc/77/97/42/557779742.db2.gz LIEIZTIGMAKZTA-CIAFOILYSA-N 0 1 406.321 3.825 40 30 HHEBMN CC(C)OCCCN1C(=O)C(=O)C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(O)cc1 ZINC000078547306 559012971 /nfs/dbraw/zinc/01/29/71/559012971.db2.gz OLKHNSMVBNHBSR-FQEVSTJZSA-N 0 1 413.445 3.925 40 30 HHEBMN COc1ccc(CCN2C(=O)C(=O)C(C(C)=O)[C@@H]2c2ccc(Cl)cc2)cc1OC ZINC000000902912 560544543 /nfs/dbraw/zinc/54/45/43/560544543.db2.gz PASGWSWZMOVNEW-FQEVSTJZSA-N 0 1 415.873 3.884 40 30 HHEBMN Brc1cc(C=[NH+][N-]c2ccc3ccccc3n2)oc1N1CCOCC1 ZINC000059679518 568710155 /nfs/dbraw/zinc/71/01/55/568710155.db2.gz HGKOAPIDKDSDGQ-UDWIEESQSA-N 0 1 401.264 3.873 40 30 HHEBMN C#CCOc1ccc(CN2CCN(c3ccccc3[C@H](O)c3nccs3)CC2)cc1 ZINC000012143976 568993719 /nfs/dbraw/zinc/99/37/19/568993719.db2.gz RCIHZRLNRIJHQO-QHCPKHFHSA-N 0 1 419.550 3.559 40 30 HHEBMN C=CCN1CCN(Cc2ccccn2)C[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O ZINC000019015358 569017729 /nfs/dbraw/zinc/01/77/29/569017729.db2.gz ULFZQAXXHDINRZ-XMMPIXPASA-N 0 1 412.537 3.833 40 30 HHEBMN N#Cc1ccc([C@H]2c3c(O)n(-c4ccc(F)cc4)c(O)c3ON2c2ccccc2)cc1 ZINC000013788049 558873753 /nfs/dbraw/zinc/87/37/53/558873753.db2.gz KJIUIWMPLJPAED-BHIFYINESA-N 0 1 413.408 3.748 40 30 HHEBMN CC(C)OCCCN1C(=O)C(=O)C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(O)cc1 ZINC000078547299 559013043 /nfs/dbraw/zinc/01/30/43/559013043.db2.gz OLKHNSMVBNHBSR-HXUWFJFHSA-N 0 1 413.445 3.925 40 30 HHEBMN Cc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000006406279 560631167 /nfs/dbraw/zinc/63/11/67/560631167.db2.gz UOLIKBJHMRSSJQ-ICSRJNTNSA-N 0 1 422.437 3.661 40 30 HHEBMN COCc1cc(C)nc(NN=Cc2ccc(Br)c([N+](=O)[O-])c2)c1C#N ZINC000409210760 560694915 /nfs/dbraw/zinc/69/49/15/560694915.db2.gz MJCFFCHLHXELHX-UWVJOHFNSA-N 0 1 404.224 3.525 40 30 HHEBMN N#CCn1cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)c2ccccc21 ZINC000059136281 568701336 /nfs/dbraw/zinc/70/13/36/568701336.db2.gz HQPHHLVNTXECOO-RVDMUPIBSA-N 0 1 404.426 3.976 40 30 HHEBMN Cc1cc(/C=C2\NC(=O)NC2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1 ZINC000015226969 568819074 /nfs/dbraw/zinc/81/90/74/568819074.db2.gz KCPQFBHSESWEOZ-UUYOSTAYSA-N 0 1 412.449 3.725 40 30 HHEBMN C=CCN(C)C(=O)[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2Cn1cc(-c2ccc(C(C)(C)C)cc2)nn1 ZINC000008300680 961511739 /nfs/dbraw/zinc/51/17/39/961511739.db2.gz YTTNNSPLYYRXOI-NNWRFLSQSA-N 0 1 421.589 3.597 40 30 biogenic,in-vitro HHEBMN C#CCn1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)ccc3C)C2=O)c2ccccc21 ZINC000409241163 560702363 /nfs/dbraw/zinc/70/23/63/560702363.db2.gz JEHUYAWZAIWMKZ-CPNJWEJPSA-N 0 1 413.502 3.723 40 30 HHEBMN C=CCn1cc(/C=C2/C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)c2ccccc21 ZINC000006320084 568967577 /nfs/dbraw/zinc/96/75/77/568967577.db2.gz MJUVTQUBRZJQQF-UYRXBGFRSA-N 0 1 417.490 3.667 40 30 HHEBMN CC(C)N1CC=C2[C@H](C1)[C@@H](c1ccc(C#N)cc1)C(Br)=C(N)C2(C#N)C#N ZINC000017610967 569294006 /nfs/dbraw/zinc/29/40/06/569294006.db2.gz UUBHLAIHZMVPPW-FUHWJXTLSA-N 0 1 422.330 3.521 40 30 HHEBMN COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2c[nH]cn2)c1 ZINC000036612954 524171701 /nfs/dbraw/zinc/17/17/01/524171701.db2.gz UAQDWRKDIGSDFF-NRFANRHFSA-N 0 1 417.465 3.548 40 30 HHEBMN COc1ccc2c(C)cc([N-][NH+]=C(C)c3cn(C)n(-c4ccccc4)c3=O)nc2c1 ZINC000005392949 557650509 /nfs/dbraw/zinc/65/05/09/557650509.db2.gz OGXUDJYVYJGVJK-XYGWBWBKSA-N 0 1 401.470 3.877 40 30 HHEBMN COc1ccc2c(C)cc(NN=C(C)c3cn(C)n(-c4ccccc4)c3=O)nc2c1 ZINC000005392949 557650512 /nfs/dbraw/zinc/65/05/12/557650512.db2.gz OGXUDJYVYJGVJK-XYGWBWBKSA-N 0 1 401.470 3.877 40 30 HHEBMN CCN1C2=C(C(=O)CCC2)C(c2cc(OC)c(O)c([N+](=O)[O-])c2)C2=C1CCCC2=O ZINC000409034954 560668676 /nfs/dbraw/zinc/66/86/76/560668676.db2.gz IPNWWWWRNSQNAT-UHFFFAOYSA-N 0 1 412.442 3.742 40 30 HHEBMN CCCCc1ncc(CN2CCC[C@@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)[nH]1 ZINC000585294930 568745916 /nfs/dbraw/zinc/74/59/16/568745916.db2.gz VZGNSZQAVQFNCZ-HXUWFJFHSA-N 0 1 402.506 3.890 40 30 HHEBMN C=CCN1CCN(Cc2cccnc2)C[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O ZINC000019015364 569017662 /nfs/dbraw/zinc/01/76/62/569017662.db2.gz BPJJLGJNIFLQKI-VWLOTQADSA-N 0 1 412.537 3.833 40 30 HHEBMN C=CCN1CCN(Cc2ccncc2)C[C@H](Cc2ccc(-c3cccnc3)cc2)C1=O ZINC000019015295 569017753 /nfs/dbraw/zinc/01/77/53/569017753.db2.gz MZVHLWAXRDSOEV-VWLOTQADSA-N 0 1 412.537 3.833 40 30 HHEBMN O=C(c1cccs1)C1=C(O)C(=O)N(c2nccs2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000085409786 559056859 /nfs/dbraw/zinc/05/68/59/559056859.db2.gz SZYYOYDIJCQPNT-AWEZNQCLSA-N 0 1 413.436 3.896 40 30 HHEBMN CCOc1ccc(N=C2NC(=O)/C(=C\c3cc([N+](=O)[O-])cc(OC)c3O)S2)cc1 ZINC000408950436 560656744 /nfs/dbraw/zinc/65/67/44/560656744.db2.gz DZVBMQDVMPOGRY-CXUHLZMHSA-N 0 1 415.427 3.599 40 30 HHEBMN CCOC(=O)COc1ccc(C=NNc2ccc(C(F)(F)F)cn2)cc1OCC ZINC000409108601 560678913 /nfs/dbraw/zinc/67/89/13/560678913.db2.gz VLCDQYBGZMJLJL-YSURURNPSA-N 0 1 411.380 3.887 40 30 HHEBMN Cc1noc(C)c1C(=O)N1CCC[C@]2(CCCN2Cc2ccc(F)cc2C#N)CC1 ZINC000585100103 568742117 /nfs/dbraw/zinc/74/21/17/568742117.db2.gz FTNNJMNHRIPLOD-QHCPKHFHSA-N 0 1 410.493 3.963 40 30 HHEBMN Cc1cc2c(cc1CN1CCC[C@@H]1c1ccnc(Nc3ccc(C#N)nc3)n1)OCO2 ZINC000585293752 568745811 /nfs/dbraw/zinc/74/58/11/568745811.db2.gz LTVQWSYRMAUAHL-HXUWFJFHSA-N 0 1 414.469 3.861 40 30 HHEBMN C=CCn1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3F)C2=O)c2ccccc21 ZINC000005517765 568965606 /nfs/dbraw/zinc/96/56/06/568965606.db2.gz OVEXDECMKQJPIZ-VBKFSLOCSA-N 0 1 405.454 3.798 40 30 HHEBMN C=CCN1CCN(Cc2cccnc2)C[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O ZINC000019015362 569017648 /nfs/dbraw/zinc/01/76/48/569017648.db2.gz BPJJLGJNIFLQKI-RUZDIDTESA-N 0 1 412.537 3.833 40 30 HHEBMN O=c1cccc2n1C[C@H]1C[C@@H]2CN(CC#CCC(O)(c2ccccc2)c2ccccc2)C1 ZINC000217386622 569038748 /nfs/dbraw/zinc/03/87/48/569038748.db2.gz ASNBZJPFGFZHSK-XZOQPEGZSA-N 0 1 424.544 3.597 40 30 HHEBMN CCOC(=O)COc1ccc(C=C2SC(=N)C(c3nccs3)=C2O)cc1OC ZINC000033732498 569362486 /nfs/dbraw/zinc/36/24/86/569362486.db2.gz YYHGRUCPHCRICZ-USPXZXIHSA-N 0 1 418.496 3.511 40 30 HHEBMN N#Cc1ccc(NC(=O)CSc2nc(-c3ccc(Br)cc3)n[nH]2)cc1 ZINC000019927898 526652856 /nfs/dbraw/zinc/65/28/56/526652856.db2.gz PBIBBMFWQNKUOD-UHFFFAOYSA-N 0 1 414.288 3.837 40 30 HHEBMN O=C1c2ccccc2C(=O)N1/N=C/c1cc(Br)cc(Br)c1O ZINC000002164475 557321036 /nfs/dbraw/zinc/32/10/36/557321036.db2.gz HQGQFDIUHQQQJD-CNHKJKLMSA-N 0 1 424.048 3.547 40 30 HHEBMN Cc1cccc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c1 ZINC000408741440 557807962 /nfs/dbraw/zinc/80/79/62/557807962.db2.gz LZEMRXGKEPNQFH-IXJMWADBSA-N 0 1 416.300 3.524 40 30 HHEBMN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]cn3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000013640680 558830933 /nfs/dbraw/zinc/83/09/33/558830933.db2.gz BJENKWXHSDAIIT-HXUWFJFHSA-N 0 1 405.429 3.678 40 30 HHEBMN Cc1ccc(C(=O)C2C(=O)C(=O)N(CCc3cnc[nH]3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000013640680 558830934 /nfs/dbraw/zinc/83/09/34/558830934.db2.gz BJENKWXHSDAIIT-HXUWFJFHSA-N 0 1 405.429 3.678 40 30 HHEBMN Cc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000000864425 559292242 /nfs/dbraw/zinc/29/22/42/559292242.db2.gz UOLIKBJHMRSSJQ-QUCCMNQESA-N 0 1 422.437 3.661 40 30 HHEBMN O=C(OCC#CCSc1nc2ccccc2s1)C1=C[C@@H]2C=CC=C[C@@H]2OC1=O ZINC000004501878 560606588 /nfs/dbraw/zinc/60/65/88/560606588.db2.gz XHQSQEUZFMRFBY-YOEHRIQHSA-N 0 1 409.488 3.529 40 30 HHEBMN COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)c1 ZINC000005446091 560626463 /nfs/dbraw/zinc/62/64/63/560626463.db2.gz KORYADLPPJZJIB-CTNGQTDRSA-N 0 1 407.466 3.761 40 30 HHEBMN Cc1ccc(N2C(=O)/C(=C/c3cn(CC#N)c4ccccc34)C(=O)NC2=S)cc1C ZINC000409375440 560716148 /nfs/dbraw/zinc/71/61/48/560716148.db2.gz KTYSCRLLSHGOMH-XDHOZWIPSA-N 0 1 414.490 3.613 40 30 HHEBMN N#CCn1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000409376363 560716333 /nfs/dbraw/zinc/71/63/33/560716333.db2.gz AEYIUSFEPVCKHG-GZTJUZNOSA-N 0 1 420.881 3.650 40 30 HHEBMN Cn1cc(CN2CCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c2ccccc21 ZINC000585293382 571310590 /nfs/dbraw/zinc/31/05/90/571310590.db2.gz GEDLSZJEMOADQY-HSZRJFAPSA-N 0 1 409.497 4.316 40 30 HHEBMN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]cn3)[C@@H]2c2cccc(F)c2)cc1 ZINC000036612994 526025655 /nfs/dbraw/zinc/02/56/55/526025655.db2.gz GOZMORRQXKBHCM-HXUWFJFHSA-N 0 1 405.429 3.678 40 30 HHEBMN Cc1ccc(N2C(=O)C(=CNc3ccccc3Br)C(=O)NC2=S)cc1 ZINC000408757595 558753513 /nfs/dbraw/zinc/75/35/13/558753513.db2.gz AOKDAWIXAFQFJE-RNDVCUHJSA-N 0 1 416.300 3.524 40 30 HHEBMN COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)c1 ZINC000005446196 560626475 /nfs/dbraw/zinc/62/64/75/560626475.db2.gz KORYADLPPJZJIB-PZJWPPBQSA-N 0 1 407.466 3.761 40 30 HHEBMN C#CCn1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3C)C2=O)c2ccccc21 ZINC000409141765 560683518 /nfs/dbraw/zinc/68/35/18/560683518.db2.gz WQFZTYCLDCJDND-CPNJWEJPSA-N 0 1 413.502 3.723 40 30 HHEBMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)ccc3C)C2=O)cc(OC)c1O ZINC000409242753 560702585 /nfs/dbraw/zinc/70/25/85/560702585.db2.gz YEKNTSKMSGVIEL-GZTJUZNOSA-N 0 1 422.506 3.577 40 30 HHEBMN Cc1noc(C)c1C(=O)N1CCC[C@@]2(CCCN2Cc2ccc(F)cc2C#N)CC1 ZINC000585100102 568742240 /nfs/dbraw/zinc/74/22/40/568742240.db2.gz FTNNJMNHRIPLOD-HSZRJFAPSA-N 0 1 410.493 3.963 40 30 HHEBMN C#CCOc1ccc(CN2CCC[C@@H](c3nnsc3-c3cc(C)no3)C2)cc1OC ZINC000072396694 568920169 /nfs/dbraw/zinc/92/01/69/568920169.db2.gz NZDKSCXNQCNYHX-QGZVFWFLSA-N 0 1 424.526 3.902 40 30 HHEBMN Cc1cccc(N2C(=O)C[C@H](SC(=N)Nc3ccc(Br)cc3)C2=O)c1 ZINC000001055892 568930283 /nfs/dbraw/zinc/93/02/83/568930283.db2.gz DMAZSRUKIHSDNM-HNNXBMFYSA-N 0 1 418.316 3.769 40 30 HHEBMN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]cn3)[C@H]2c2cccc(F)c2)cc1 ZINC000036612995 526024052 /nfs/dbraw/zinc/02/40/52/526024052.db2.gz GOZMORRQXKBHCM-FQEVSTJZSA-N 0 1 405.429 3.678 40 30 HHEBMN Cc1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000408740041 557805870 /nfs/dbraw/zinc/80/58/70/557805870.db2.gz CPHGPEIBKIREKO-VYXQJKENSA-N 0 1 416.300 3.524 40 30 HHEBMN COC(=O)COc1c(Cl)cc(CN=Nc2ccc(C(F)(F)F)cn2)cc1OC ZINC000409094888 560674755 /nfs/dbraw/zinc/67/47/55/560674755.db2.gz GLLRJGHNJOGAPD-HCGXMYGOSA-N 0 1 417.771 3.760 40 30 HHEBMN Cc1n[nH]c(C)c1C(=O)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(Cl)c1 ZINC000095116730 568596136 /nfs/dbraw/zinc/59/61/36/568596136.db2.gz VQCAOTNKMGAUDC-LJQANCHMSA-N 0 1 422.872 3.853 40 30 HHEBMN C=CCN1CCN(Cc2ccccn2)C[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O ZINC000019015360 569017665 /nfs/dbraw/zinc/01/76/65/569017665.db2.gz ULFZQAXXHDINRZ-DEOSSOPVSA-N 0 1 412.537 3.833 40 30 HHEBMN C=CCN1CCN(Cc2ccccn2)C[C@H](Cc2ccc(-c3cccnc3)cc2)C1=O ZINC000019015287 569017706 /nfs/dbraw/zinc/01/77/06/569017706.db2.gz MRYRTUJLBYXBQC-DEOSSOPVSA-N 0 1 412.537 3.833 40 30 HHEBMN N#Cc1c2c(sc1NC(=O)CSc1nc(Cc3ccccc3)n[nH]1)CCCC2 ZINC000071234078 569352486 /nfs/dbraw/zinc/35/24/86/569352486.db2.gz PZVJEUDPKNLTFN-UHFFFAOYSA-N 0 1 409.540 3.938 40 30 HHEBMN Cc1cccc(N2C(=O)/C(=C/c3cn(CC#N)c4ccccc34)C(=O)NC2=S)c1C ZINC000108039872 569353327 /nfs/dbraw/zinc/35/33/27/569353327.db2.gz QSIQFTUHVCJQPC-LDADJPATSA-N 0 1 414.490 3.613 40 30 HHEBMN CCCCc1ncc(CN2CCC[C@@H]2c2cccc(Nc3ncc(C#N)s3)n2)[nH]1 ZINC000585294423 571306848 /nfs/dbraw/zinc/30/68/48/571306848.db2.gz RDKXVKYGSJDHIH-GOSISDBHSA-N 0 1 407.547 4.556 40 30 HHEBMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1cccc2cnccc21 ZINC000408742283 557808841 /nfs/dbraw/zinc/80/88/41/557808841.db2.gz QNDQWOVCTPERQF-BRUSPLQXSA-N 0 1 408.870 3.655 40 30 HHEBMN COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000408748504 557812989 /nfs/dbraw/zinc/81/29/89/557812989.db2.gz BAWIQZPVLJBWLH-JJFYIABZSA-N 0 1 423.385 3.932 40 30 HHEBMN O=C1c2ccccc2C(=O)N1/N=C/c1c(Br)ccc(Br)c1O ZINC000016524331 558795220 /nfs/dbraw/zinc/79/52/20/558795220.db2.gz YTXMHCDATOMSMF-CNHKJKLMSA-N 0 1 424.048 3.547 40 30 HHEBMN C=CCn1c(C)c(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)c2ccccc21 ZINC000408820859 560645509 /nfs/dbraw/zinc/64/55/09/560645509.db2.gz ZVHBNNNPVDNZGP-XMHGGMMESA-N 0 1 401.491 3.967 40 30 HHEBMN CCOc1cc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)cc([N+](=O)[O-])c1O ZINC000408960645 560657594 /nfs/dbraw/zinc/65/75/94/560657594.db2.gz HOUXTGWLSRXYNN-OQLLNIDSSA-N 0 1 403.391 3.730 40 30 HHEBMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)cc(OC)c1O ZINC000409011507 560665505 /nfs/dbraw/zinc/66/55/05/560665505.db2.gz NPJVNBOIYSTDCE-WOJGMQOQSA-N 0 1 422.506 3.577 40 30 HHEBMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc(OC)c1O ZINC000409377243 560718046 /nfs/dbraw/zinc/71/80/46/560718046.db2.gz GXAFQYLZHMHHQK-LDADJPATSA-N 0 1 422.506 3.523 40 30 HHEBMN COc1ccc(/N=C2/SC(Cc3cc(OC)c(OC)c(OC)c3)C(=O)N2C)cc1 ZINC000008091960 569339494 /nfs/dbraw/zinc/33/94/94/569339494.db2.gz RBWKKPSWOYVQPX-KHOFPDMRSA-N 0 1 416.499 3.525 40 30 HHEBMN N#Cc1cnc(Nc2cccc([C@H]3CCC[N@@H+]3Cc3ccc(C(=O)[O-])cc3)n2)s1 ZINC000585294333 571305349 /nfs/dbraw/zinc/30/53/49/571305349.db2.gz PWVSOYJNHZSCSL-GOSISDBHSA-N 0 1 405.483 4.189 40 30 HHEBMN CCN(CC)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1 ZINC000408759039 559271597 /nfs/dbraw/zinc/27/15/97/559271597.db2.gz WVPKJKGPDVHWEC-CSMVZQPBSA-N 0 1 408.527 3.608 40 30 HHEBMN C=CCn1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3C)C2=O)c2ccccc21 ZINC000409221187 560698751 /nfs/dbraw/zinc/69/87/51/560698751.db2.gz MFYGKZSWPLBAHW-QGOAFFKASA-N 0 1 401.491 3.967 40 30 HHEBMN COCc1cc(C)nc(N=NCc2cc(Br)cc(Cl)c2O)c1C#N ZINC000059433722 568706758 /nfs/dbraw/zinc/70/67/58/568706758.db2.gz LVWRWGFSDIMYSK-IFRROFPPSA-N 0 1 409.671 3.976 40 30 HHEBMN N#Cc1cc(N)c(N2CCN(Cc3ccccc3)CC2)n1Cc1ccccc1Cl ZINC000225872132 568783711 /nfs/dbraw/zinc/78/37/11/568783711.db2.gz NPZXTZYYUGWSPP-UHFFFAOYSA-N 0 1 405.933 3.966 40 30 HHEBMN C=CCNC(=O)[C@@]1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)c2ccn[nH]2)C1 ZINC000072390542 568920366 /nfs/dbraw/zinc/92/03/66/568920366.db2.gz VIFZSNSVGRRMPL-HSZRJFAPSA-N 0 1 420.538 3.515 40 30 HHEBMN C=CCN1CCN(Cc2cccnc2)C[C@@H](Cc2ccc(-c3cccnc3)cc2)C1=O ZINC000019015289 569017633 /nfs/dbraw/zinc/01/76/33/569017633.db2.gz GEWGNJBRJWQQOE-RUZDIDTESA-N 0 1 412.537 3.833 40 30 HHEBMN O=C1c2ccccc2C(=O)N1/N=C\c1cc(Br)cc(Br)c1O ZINC000019879208 558300268 /nfs/dbraw/zinc/30/02/68/558300268.db2.gz HQGQFDIUHQQQJD-WSVATBPTSA-N 0 1 424.048 3.547 40 30 HHEBMN CO[C@@]1(NS(=O)(=O)c2ccc(C)cc2)c2ccccc2C(=O)C(Cl)=C1Cl ZINC000000837130 559282221 /nfs/dbraw/zinc/28/22/21/559282221.db2.gz FAJWYJXYEQZDGW-SFHVURJKSA-N 0 1 412.294 3.658 40 30 HHEBMN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000005446062 560626327 /nfs/dbraw/zinc/62/63/27/560626327.db2.gz AAVOLQQAPNBXGV-UNMCSNQZSA-N 0 1 420.509 3.818 40 30 HHEBMN COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)c1 ZINC000005446069 560626490 /nfs/dbraw/zinc/62/64/90/560626490.db2.gz KORYADLPPJZJIB-FPOVZHCZSA-N 0 1 407.466 3.761 40 30 HHEBMN COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)S1 ZINC000408885173 560649890 /nfs/dbraw/zinc/64/98/90/560649890.db2.gz XMZMOTZHGYUPSY-SXGWCWSVSA-N 0 1 415.427 3.518 40 30 HHEBMN Cc1cc(C)cc(N2C(=O)/C(=C/c3cn(CC#N)c4ccccc34)C(=O)NC2=S)c1 ZINC000409376076 560716321 /nfs/dbraw/zinc/71/63/21/560716321.db2.gz TYJDQIABYBOUAT-XDHOZWIPSA-N 0 1 414.490 3.613 40 30 HHEBMN CCOc1cc([N+](=O)[O-])cc(C=Nc2ccc(NC(=S)NC(=O)CC)cc2)c1O ZINC000006386255 560742629 /nfs/dbraw/zinc/74/26/29/560742629.db2.gz IVHDSRBTSMFQTO-RGVLZGJSSA-N 0 1 416.459 3.673 40 30 HHEBMN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N[C@@H]2c2cccc(Br)c2)cc1 ZINC000040125140 569283140 /nfs/dbraw/zinc/28/31/40/569283140.db2.gz YXBQWEDXOBYGGZ-QGZVFWFLSA-N 0 1 414.255 3.880 40 30 HHEBMN CC(C)N1CC=C2[C@@H](C1)[C@@H](c1ccc(C#N)cc1)C(Br)=C(N)C2(C#N)C#N ZINC000017610964 569293993 /nfs/dbraw/zinc/29/39/93/569293993.db2.gz UUBHLAIHZMVPPW-SJLPKXTDSA-N 0 1 422.330 3.521 40 30 HHEBMN CCc1n[nH]c(=S)n1N=Cc1cc(OC)c(OCc2ccccc2)cc1[N+](=O)[O-] ZINC000017649335 569345236 /nfs/dbraw/zinc/34/52/36/569345236.db2.gz JRSNTFQJDHVCNQ-RGVLZGJSSA-N 0 1 413.459 3.881 40 30 HHEBMN