smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)ccc1OCc1ccccc1C#N ZINC000059135845 195390823 /nfs/dbraw/zinc/39/08/23/195390823.db2.gz HCTFNVCFLPDFMY-XDHOZWIPSA-N 0 1 487.512 4.957 40 30 JJEBMN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@@H]3c3cccc4ccccc43)ccc2O1 ZINC000016749942 524976010 /nfs/dbraw/zinc/97/60/10/524976010.db2.gz NCAFNGXNIJVUQO-WOILTVAASA-N 0 1 469.537 4.921 40 30 JJEBMN CCOc1ccc(/C=N/NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1OCC ZINC000001657191 553981846 /nfs/dbraw/zinc/98/18/46/553981846.db2.gz ISBXJIUHSYHPBB-UFFVCSGVSA-N 0 1 451.759 4.757 40 30 JJEBMN C=CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C)c1 ZINC000014155117 555713152 /nfs/dbraw/zinc/71/31/52/555713152.db2.gz WPDUCSFZEAOLHA-UHFFFAOYSA-N 0 1 483.977 4.617 40 30 JJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4cccs4)[C@@H]3c3ccc(O)cc3)c2c1 ZINC000015920379 556068409 /nfs/dbraw/zinc/06/84/09/556068409.db2.gz LPJMIQMDFSWIFC-QHCPKHFHSA-N 0 1 474.538 4.765 40 30 JJEBMN COc1ccc(CCN2C(=O)C(=O)C(C(=O)C=Cc3ccccc3)[C@@H]2c2cccc(O)c2)cc1OC ZINC000035147306 569676048 /nfs/dbraw/zinc/67/60/48/569676048.db2.gz SFNBMWDGPAYZQB-OTQLOIIPSA-N 0 1 485.536 4.630 40 30 JJEBMN CO[C@@H]1C[C@H]2/C=C(/C)C=CC=CC(=O)N[C@@H](c3ccccc3)C/C=C/CC[C@@H](O)CC(O)=C2C1=O ZINC000100302908 569757118 /nfs/dbraw/zinc/75/71/18/569757118.db2.gz PLQKHNPZPRTISL-INXAZFAYSA-N 0 1 477.601 4.810 40 30 in-vitro JJEBMN CO[C@@H]1C[C@H]2/C=C(/C)C=CC=CC(=O)N[C@@H](c3ccccc3)C/C=C/CC[C@@H](O)CC(=O)C2C1=O ZINC000100302908 569757119 /nfs/dbraw/zinc/75/71/19/569757119.db2.gz PLQKHNPZPRTISL-INXAZFAYSA-N 0 1 477.601 4.810 40 30 in-vitro JJEBMN CO[C@H]1C[C@H]2/C=C(/C)C=CC=CC(=O)N[C@@H](c3ccccc3)C/C=C/CC[C@@H](O)CC(O)=C2C1=O ZINC000104223300 569843387 /nfs/dbraw/zinc/84/33/87/569843387.db2.gz PLQKHNPZPRTISL-FNYDTBJCSA-N 0 1 477.601 4.810 40 30 JJEBMN CO[C@H]1C[C@H]2/C=C(/C)C=CC=CC(=O)N[C@@H](c3ccccc3)C/C=C/CC[C@@H](O)CC(=O)C2C1=O ZINC000104223300 569843388 /nfs/dbraw/zinc/84/33/88/569843388.db2.gz PLQKHNPZPRTISL-FNYDTBJCSA-N 0 1 477.601 4.810 40 30 JJEBMN C=CCc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(OCC)c1OCc1ccccc1C#N ZINC000408694185 570016755 /nfs/dbraw/zinc/01/67/55/570016755.db2.gz DZOUSGRXPFXOCC-BUVRLJJBSA-N 0 1 499.567 4.669 40 30 JJEBMN C=CCc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(OCC)c1OCc1cccc(F)c1 ZINC000408694477 570017023 /nfs/dbraw/zinc/01/70/23/570017023.db2.gz IHDHIHNJYHXSHM-HZHRSRAPSA-N 0 1 492.547 4.936 40 30 JJEBMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 ZINC000408740131 570031769 /nfs/dbraw/zinc/03/17/69/570031769.db2.gz IPYRXFAMYDDOKG-PGLVWIQMSA-N 0 1 476.539 4.512 40 30 JJEBMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1SC(=Nc2cc(C)c(Br)c(C)c2)NC1=O ZINC000408753173 570034838 /nfs/dbraw/zinc/03/48/38/570034838.db2.gz DXTJJRJKXJDGMY-PBXDPIQXSA-N 0 1 483.391 4.839 40 30 JJEBMN N#Cc1ccc(-c2ccc(/C=C3\C(=O)NC(=S)N(c4ccc(Cl)c(Cl)c4)C3=O)o2)cc1 ZINC000409023262 570103585 /nfs/dbraw/zinc/10/35/85/570103585.db2.gz ZVYPBDMODPAYPZ-MHWRWJLKSA-N 0 1 468.321 4.956 40 30 JJEBMN CCOc1cc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(I)c1O ZINC000409068608 570117432 /nfs/dbraw/zinc/11/74/32/570117432.db2.gz SBSGRCJEAZYENK-ODCIPOBUSA-N 0 1 495.195 4.769 40 30 JJEBMN CCOc1cc(CN=Nc2ccc(C(F)(F)F)cn2)cc(I)c1OCC ZINC000409108467 570131130 /nfs/dbraw/zinc/13/11/30/570131130.db2.gz UIJVVYDFFCITNG-NUGSKGIGSA-N 0 1 479.240 4.948 40 30 JJEBMN Cc1cc([N+](=O)[O-])ccc1/N=C/c1cc(Br)cc(I)c1O ZINC000409119187 570135225 /nfs/dbraw/zinc/13/52/25/570135225.db2.gz RVDQCEMOPDVJDS-REZTVBANSA-N 0 1 461.053 4.727 40 30 JJEBMN N#Cc1ccccc1-c1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)o1 ZINC000409245219 570183822 /nfs/dbraw/zinc/18/38/22/570183822.db2.gz PFKZQEIMJKYMHP-WOJGMQOQSA-N 0 1 467.428 4.668 40 30 JJEBMN O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1cc(O)ccc1[N+](=O)[O-] ZINC000409291383 570194114 /nfs/dbraw/zinc/19/41/14/570194114.db2.gz PQERCFLZIIIJPP-UHFFFAOYSA-N 0 1 460.833 4.959 40 30 JJEBMN CCOc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2[C@@H](C)CC)cc([N+](=O)[O-])c1O ZINC000409320500 570201098 /nfs/dbraw/zinc/20/10/98/570201098.db2.gz BMSXYOJESFVLLQ-LBPRGKRZSA-N 0 1 489.326 4.567 40 30 JJEBMN C=CCc1cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(OCC)c1OCC#N ZINC000059136407 195391800 /nfs/dbraw/zinc/39/18/00/195391800.db2.gz XJCSIVBDFAAQRF-GHRIWEEISA-N 0 1 465.506 4.527 40 30 JJEBMN CC(N=Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1[N+](=O)[O-])c1ccc2c(c1)OCO2 ZINC000033655565 518454080 /nfs/dbraw/zinc/45/40/80/518454080.db2.gz DREZQYXDICCTGI-QRVIBDJDSA-N 0 1 488.909 4.614 40 30 JJEBMN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2cccc(Br)c2)cc1F ZINC000016736588 523565089 /nfs/dbraw/zinc/56/50/89/523565089.db2.gz ZXGAQOXVOWAVQS-NRFANRHFSA-N 0 1 497.320 4.770 40 30 JJEBMN Clc1ccccc1-c1ccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)o1 ZINC000016490580 526984151 /nfs/dbraw/zinc/98/41/51/526984151.db2.gz XYFBXYJDTUMENC-QQXSKIMKSA-N 0 1 475.940 4.811 40 30 JJEBMN COc1ccc([C@H]2C(C(C)=O)C(Nc3ccc(Br)cc3)=C[C@@](C)(O)[C@H]2C(C)=O)cc1 ZINC000008424890 554579966 /nfs/dbraw/zinc/57/99/66/554579966.db2.gz FFFRFJNTNOZHDD-KMDXXIMOSA-N 0 1 472.379 4.856 40 30 JJEBMN COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1 ZINC000015279361 555893157 /nfs/dbraw/zinc/89/31/57/555893157.db2.gz ZFWVWYVTWGMWKD-UHFFFAOYSA-N 0 1 459.984 4.676 40 30 JJEBMN CC1=Nc2ccccc2[N-]C(=NC(=O)CN2CC[NH+](CCc3ccccc3)CC2)[C@H]1c1ccc(F)cc1 ZINC000023352604 556048138 /nfs/dbraw/zinc/04/81/38/556048138.db2.gz NENJLVZBJBUVJM-GDLZYMKVSA-N 0 1 497.618 4.913 40 30 JJEBMN Cc1ccc(C2N=NC(=S)N2N=Cc2cc(Br)cc(Br)c2O)cc1 ZINC000019800583 556377867 /nfs/dbraw/zinc/37/78/67/556377867.db2.gz XMZOCJBWSVTTFN-UWVJOHFNSA-N 0 1 468.174 4.655 40 30 JJEBMN COc1ccc(CCN2C(=O)C(=O)C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccc(O)cc2)cc1OC ZINC000035147253 569675876 /nfs/dbraw/zinc/67/58/76/569675876.db2.gz MJFSKFAULFZXSU-FZTGKGDASA-N 0 1 485.536 4.630 40 30 JJEBMN COc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)C(=O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000035147218 569675934 /nfs/dbraw/zinc/67/59/34/569675934.db2.gz OLDQIHSANGXHSK-IKJSTBCHSA-N 0 1 499.563 4.933 40 30 JJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4cccc(OC)c4)[C@H]3c3ccc(O)cc3)c2c1 ZINC000035163999 569676373 /nfs/dbraw/zinc/67/63/73/569676373.db2.gz BBXCQOGWSKYGRT-AREMUKBSSA-N 0 1 498.535 4.712 40 30 JJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)Cc4ccccc4)[C@H]3c3ccccc3OC)c2c1 ZINC000035164265 569676611 /nfs/dbraw/zinc/67/66/11/569676611.db2.gz AZYYBBMSYXQJDO-MUUNZHRXSA-N 0 1 496.563 4.935 40 30 JJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4ccc(F)cc4)[C@H]3c3cccc(O)c3)c2c1 ZINC000035165150 569676878 /nfs/dbraw/zinc/67/68/78/569676878.db2.gz DBVNIVXNAVJSPX-RUZDIDTESA-N 0 1 486.499 4.842 40 30 JJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4ccc(F)cc4)[C@@H]3c3cccc(O)c3)c2c1 ZINC000035165153 569676983 /nfs/dbraw/zinc/67/69/83/569676983.db2.gz DBVNIVXNAVJSPX-VWLOTQADSA-N 0 1 486.499 4.842 40 30 JJEBMN CCc1ccc(N2C(=O)/C(=C/c3ccccc3OCc3ccccc3C#N)C(=O)NC2=S)cc1 ZINC000107678271 569857010 /nfs/dbraw/zinc/85/70/10/569857010.db2.gz KUZKBDVXLHJGHO-HZHRSRAPSA-N 0 1 467.550 4.531 40 30 JJEBMN C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(OC)c1OCc1ccc(C)cc1 ZINC000108091483 569858626 /nfs/dbraw/zinc/85/86/26/569858626.db2.gz NTAGGEDQUPRJTA-OEAKJJBVSA-N 0 1 486.524 4.566 40 30 JJEBMN CC(C)OCCCN1C(=O)C(=O)C(C(=O)c2ccc(Br)cc2)[C@@H]1c1cccc(O)c1 ZINC000170264001 569872761 /nfs/dbraw/zinc/87/27/61/569872761.db2.gz KKKMJULYAXFYJB-FQEVSTJZSA-N 0 1 474.351 4.548 40 30 JJEBMN C=CCc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(OCC)c1OCc1ccccc1 ZINC000408691963 570015217 /nfs/dbraw/zinc/01/52/17/570015217.db2.gz AAZPJWQMULDNSO-XQNSMLJCSA-N 0 1 474.557 4.797 40 30 JJEBMN C=CCc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(OC)c1OCc1ccc(F)cc1 ZINC000408695427 570017842 /nfs/dbraw/zinc/01/78/42/570017842.db2.gz UPGRFEMVYCVBDI-HYARGMPZSA-N 0 1 478.520 4.546 40 30 JJEBMN C=CCc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(OCC)c1OCc1ccccc1F ZINC000408695773 570018067 /nfs/dbraw/zinc/01/80/67/570018067.db2.gz YZQKLEBRFQKUDX-PXLXIMEGSA-N 0 1 492.547 4.936 40 30 JJEBMN C=CCOc1ccc(-n2c(C)cc(/C=C3/C(=O)NC(=S)N(c4ccc(F)cc4)C3=O)c2C)cc1 ZINC000408916476 570075462 /nfs/dbraw/zinc/07/54/62/570075462.db2.gz CXSMOSUHGCHIGB-HAHDFKILSA-N 0 1 475.545 4.629 40 30 JJEBMN Oc1c(Br)cc(Br)cc1/C=N\NC(F)(F)C(F)(F)C(F)(F)F ZINC000409040746 570107455 /nfs/dbraw/zinc/10/74/55/570107455.db2.gz UKNUQVXMDWHFKR-DYUKFFQPSA-N 0 1 461.957 4.631 40 30 JJEBMN COc1cc(C=NN=c2[nH]c3ccccc3s2)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000409067532 570117026 /nfs/dbraw/zinc/11/70/26/570117026.db2.gz YSGGSOQSTKUKFY-CFRMEGHHSA-N 0 1 477.502 4.677 40 30 JJEBMN COc1cc(C=[NH+][N-]c2nc3ccccc3s2)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000409067532 570117027 /nfs/dbraw/zinc/11/70/27/570117027.db2.gz YSGGSOQSTKUKFY-CFRMEGHHSA-N 0 1 477.502 4.677 40 30 JJEBMN O=C(C1=C(O)C(=O)N(c2cccnc2)[C@H]1c1ccc(F)cc1)c1ccc(Br)cc1 ZINC000006445229 554539695 /nfs/dbraw/zinc/53/96/95/554539695.db2.gz HBQLTZDMYZPUKG-IBGZPJMESA-N 0 1 453.267 4.766 40 30 JJEBMN N#Cc1c2c(sc1NC(=O)CSc1nc(-c3ccc(Br)cc3)n[nH]1)CCCC2 ZINC000019927814 555542912 /nfs/dbraw/zinc/54/29/12/555542912.db2.gz OUOALLHGYQRKKC-UHFFFAOYSA-N 0 1 474.409 4.777 40 30 JJEBMN COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C=NNc3nc4ccccc4s3)c2C)c1 ZINC000012558679 556048594 /nfs/dbraw/zinc/04/85/94/556048594.db2.gz XSPHSMUYYWVFGR-DHRITJCHSA-N 0 1 462.531 4.723 40 30 JJEBMN COc1ccc(CCN2C(=O)C(=O)C(C(=O)c3cccs3)[C@H]2c2cccc(F)c2)cc1OC ZINC000015920256 556067268 /nfs/dbraw/zinc/06/72/68/556067268.db2.gz KNZZUPDWMZOFEW-JOCHJYFZSA-N 0 1 467.518 4.725 40 30 JJEBMN O=[N+]([O-])c1ccc(Cl)c(CN=Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)c1 ZINC000033921342 569637554 /nfs/dbraw/zinc/63/75/54/569637554.db2.gz KFDVFGFDTZYPKY-UCQKPKSFSA-N 0 1 452.906 4.613 40 30 JJEBMN COc1ccc(CCN2C(=O)C(=O)C(C(=O)c3ccc(C)cc3)[C@H]2c2ccccc2F)cc1OC ZINC000035147136 569675836 /nfs/dbraw/zinc/67/58/36/569675836.db2.gz JWQHZHJOSZOWCW-RUZDIDTESA-N 0 1 475.516 4.972 40 30 JJEBMN COc1ccc(CCN2C(=O)C(=O)C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccccc2F)cc1OC ZINC000035147138 569675844 /nfs/dbraw/zinc/67/58/44/569675844.db2.gz JWQHZHJOSZOWCW-VWLOTQADSA-N 0 1 475.516 4.972 40 30 JJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)Cc4ccccc4)[C@H]3c3ccccc3)c2c1 ZINC000035164247 569676383 /nfs/dbraw/zinc/67/63/83/569676383.db2.gz LENOHKJUTPLSOY-HHHXNRCGSA-N 0 1 466.537 4.926 40 30 JJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)Cc4ccccc4)[C@H]3c3cccc(OC)c3)c2c1 ZINC000035164261 569676558 /nfs/dbraw/zinc/67/65/58/569676558.db2.gz XPTOEKHTHGSVJL-MUUNZHRXSA-N 0 1 496.563 4.935 40 30 JJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)Cc4ccccc4)[C@H]3c3cccc(O)c3)c2c1 ZINC000035164348 569676565 /nfs/dbraw/zinc/67/65/65/569676565.db2.gz MTQQGMLDNTXUNC-HHHXNRCGSA-N 0 1 482.536 4.632 40 30 JJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)Cc4ccccc4)[C@@H]3c3ccccc3)c2c1 ZINC000035164250 569676592 /nfs/dbraw/zinc/67/65/92/569676592.db2.gz LENOHKJUTPLSOY-MHZLTWQESA-N 0 1 466.537 4.926 40 30 JJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)Cc4ccccc4)[C@@H]3c3cccc(OC)c3)c2c1 ZINC000035164263 569676605 /nfs/dbraw/zinc/67/66/05/569676605.db2.gz XPTOEKHTHGSVJL-NDEPHWFRSA-N 0 1 496.563 4.935 40 30 JJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4cccc([N+](=O)[O-])c4)[C@H]3c3ccccc3)c2c1 ZINC000035165229 569677000 /nfs/dbraw/zinc/67/70/00/569677000.db2.gz IPIAKZSXUICJMK-RUZDIDTESA-N 0 1 497.507 4.906 40 30 JJEBMN COc1ccccc1NC(=O)COc1ccc(C=NN=c2[nH]c3ccccc3s2)cc1OC ZINC000035415582 569692087 /nfs/dbraw/zinc/69/20/87/569692087.db2.gz POQFGOHZRMXJRC-QFEZKATASA-N 0 1 462.531 4.777 40 30 JJEBMN COc1ccccc1NC(=O)COc1ccc(C=[NH+][N-]c2nc3ccccc3s2)cc1OC ZINC000035415582 569692089 /nfs/dbraw/zinc/69/20/89/569692089.db2.gz POQFGOHZRMXJRC-QFEZKATASA-N 0 1 462.531 4.777 40 30 JJEBMN Cc1ccc(NC(=O)C(=O)[C@@H](C(=O)C=Cc2ccccc2)[C@H]2OC(=O)c3ccccc32)c(C)c1 ZINC000104293880 569844898 /nfs/dbraw/zinc/84/48/98/569844898.db2.gz YHYNNFTUUWTGOF-FBMZYSIKSA-N 0 1 453.494 4.621 40 30 JJEBMN CC(C)OCCCN1C(=O)C(=O)C(C(=O)c2ccc(Br)cc2)[C@H]1c1cccc(O)c1 ZINC000170264002 569872740 /nfs/dbraw/zinc/87/27/40/569872740.db2.gz KKKMJULYAXFYJB-HXUWFJFHSA-N 0 1 474.351 4.548 40 30 JJEBMN CC(C)OCCCN1C(=O)C(=O)C(C(=O)c2ccc(Br)cc2)[C@H]1c1cccc(F)c1 ZINC000408702661 570022652 /nfs/dbraw/zinc/02/26/52/570022652.db2.gz NNKCHCGURDETCB-HXUWFJFHSA-N 0 1 476.342 4.982 40 30 JJEBMN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(Nc2ccccc2)cc1 ZINC000408740524 570031860 /nfs/dbraw/zinc/03/18/60/570031860.db2.gz GSUPUYPQOORQEJ-UMFTVLFGSA-N 0 1 493.386 4.959 40 30 JJEBMN C=CCOC(=O)c1cc2[nH]c(-c3ccc(I)cc3)nc2c(Br)c1 ZINC000226344559 570037666 /nfs/dbraw/zinc/03/76/66/570037666.db2.gz IFNNJXUYFYAXQK-UHFFFAOYSA-N 0 1 483.103 4.940 40 30 JJEBMN C=CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1OCC ZINC000408845086 570054309 /nfs/dbraw/zinc/05/43/09/570054309.db2.gz JWTUAARNKJIFKW-SDNWHVSQSA-N 0 1 477.369 4.788 40 30 JJEBMN CCN1C(=O)/C(=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)S/C1=N/c1ccc(N2CCCCC2)cc1 ZINC000408930418 570079734 /nfs/dbraw/zinc/07/97/34/570079734.db2.gz WUWCYPIWSDNHEF-AULJNTNUSA-N 0 1 482.562 4.923 40 30 JJEBMN O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cc(O)ccc1[N+](=O)[O-] ZINC000409297660 570195835 /nfs/dbraw/zinc/19/58/35/570195835.db2.gz USELTWRWVCDMTC-UHFFFAOYSA-N 0 1 454.364 4.578 40 30 JJEBMN N#CCOc1c(Cl)cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1Br ZINC000059136040 195391082 /nfs/dbraw/zinc/39/10/82/195391082.db2.gz LPVNXLWNZBCHMN-YRNVUSSQSA-N 0 1 494.729 4.816 40 30 JJEBMN CCc1n[nH]c(=S)n1N=Cc1cc(OC)c(OCc2ccccc2C#N)cc1Br ZINC000016162581 522128568 /nfs/dbraw/zinc/12/85/68/522128568.db2.gz GPSKNMUQENEKCR-FOKLQQMPSA-N 0 1 472.368 4.607 40 30 JJEBMN Cc1c(/N=C(\c2ccccc2)c2c(O)cc(-c3ccccc3)oc2=O)c(=O)n(-c2ccccc2)n1C ZINC000016249069 525521979 /nfs/dbraw/zinc/52/19/79/525521979.db2.gz NJTUOFBHNBUYEX-KDJFERLWSA-N 0 1 477.520 4.979 40 30 JJEBMN CCOc1ccc([C@H]2C(C(=O)c3cccs3)C(=O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000015920265 556067630 /nfs/dbraw/zinc/06/76/30/556067630.db2.gz AZTNKKVFBKTLML-DEOSSOPVSA-N 0 1 493.581 4.985 40 30 JJEBMN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@H]2c2cccnc2)cc1 ZINC000015920462 556069127 /nfs/dbraw/zinc/06/91/27/556069127.db2.gz ZQQDWLOXFBDKBN-SANMLTNESA-N 0 1 497.551 4.791 40 30 JJEBMN Oc1c(Br)cc(Br)cc1/C=N\NC(=S)NC12CC3CC(CC(C3)C1)C2 ZINC000016919530 556180342 /nfs/dbraw/zinc/18/03/42/556180342.db2.gz NRRLBBFAIXNONM-NKVSQWTQSA-N 0 1 487.261 4.684 40 30 JJEBMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@@H]2c2cccc(O)c2)cc1 ZINC000035165338 569676887 /nfs/dbraw/zinc/67/68/87/569676887.db2.gz KAEAYNTYADEYEX-AREMUKBSSA-N 0 1 498.535 4.712 40 30 JJEBMN CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000038315456 569801267 /nfs/dbraw/zinc/80/12/67/569801267.db2.gz SGCUAWMMHUEDKY-MCCOCYNGSA-N 0 1 477.557 4.556 40 30 JJEBMN C=CCN1C(=O)NC(=O)/C(=C/c2cc(Br)ccc2OCc2cccc3ccccc32)C1=O ZINC000113833548 569862141 /nfs/dbraw/zinc/86/21/41/569862141.db2.gz IDVDQSPZYGHYJM-STZFKDTASA-N 0 1 491.341 4.829 40 30 JJEBMN CCOc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(Cl)c1OCc1ccccc1C#N ZINC000408692079 570015293 /nfs/dbraw/zinc/01/52/93/570015293.db2.gz CXHDRQIVUVYKEX-RGVLZGJSSA-N 0 1 493.947 4.594 40 30 JJEBMN C=CCc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(OC)c1OCc1cccc(C)c1 ZINC000408695136 570017540 /nfs/dbraw/zinc/01/75/40/570017540.db2.gz QLIOXQYYDRKOAR-HZHRSRAPSA-N 0 1 474.557 4.716 40 30 JJEBMN C=CCc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(OC)c1OCc1cccc(F)c1 ZINC000408695320 570017823 /nfs/dbraw/zinc/01/78/23/570017823.db2.gz RQKDZNMNLYNHGA-HYARGMPZSA-N 0 1 478.520 4.546 40 30 JJEBMN COc1cccc(C(=O)C2C(=O)C(=O)N(CCCOC(C)C)[C@H]2c2ccc(Br)cc2)c1 ZINC000408702393 570022389 /nfs/dbraw/zinc/02/23/89/570022389.db2.gz BIIJHGGHOJITGK-NRFANRHFSA-N 0 1 488.378 4.851 40 30 JJEBMN COc1cccc(C(=O)C2C(=O)C(=O)N(CCCOC(C)C)[C@H]2c2cccc(Br)c2)c1 ZINC000408702676 570022801 /nfs/dbraw/zinc/02/28/01/570022801.db2.gz OENCOLRMNLRLMI-NRFANRHFSA-N 0 1 488.378 4.851 40 30 JJEBMN Cc1ccc(C)n1-c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000408739832 570031582 /nfs/dbraw/zinc/03/15/82/570031582.db2.gz AVMCMLSIWZSJEC-ORBAKXMTSA-N 0 1 495.402 4.623 40 30 JJEBMN Cc1ccc(C)n1-c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000408739829 570031651 /nfs/dbraw/zinc/03/16/51/570031651.db2.gz AVMCMLSIWZSJEC-HMHIXTCJSA-N 0 1 495.402 4.623 40 30 JJEBMN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(-c2ccccc2)cc1 ZINC000408743125 570032865 /nfs/dbraw/zinc/03/28/65/570032865.db2.gz UUQLKOYKTNKBKD-LEEXQRRLSA-N 0 1 478.371 4.883 40 30 JJEBMN Cc1ccc(C)n1-c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408744118 570033130 /nfs/dbraw/zinc/03/31/30/570033130.db2.gz YTAYFAHVEBNLMC-HMHIXTCJSA-N 0 1 450.951 4.514 40 30 JJEBMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1SC(=Nc2cc(C)c(Br)c(C)c2)NC1=O ZINC000408753171 570034876 /nfs/dbraw/zinc/03/48/76/570034876.db2.gz DXTJJRJKXJDGMY-LVSMMTLPSA-N 0 1 483.391 4.839 40 30 JJEBMN COc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc([N+](=O)[O-])c1O ZINC000408859502 570057088 /nfs/dbraw/zinc/05/70/88/570057088.db2.gz XNKLWKLWGFZNRD-MYKKPKGFSA-N 0 1 455.492 4.523 40 30 JJEBMN Oc1c(Br)cc(Br)cc1C=NN1C(=S)N=NC1C1CCCCC1 ZINC000245241462 570058522 /nfs/dbraw/zinc/05/85/22/570058522.db2.gz FAZHUQWYBHQSCM-UHFFFAOYSA-N 0 1 460.195 4.727 40 30 JJEBMN FC(F)(F)c1ccc(N=NCc2cc(Br)c(I)o2)nc1 ZINC000408949235 570083878 /nfs/dbraw/zinc/08/38/78/570083878.db2.gz AEIIQWLNWSZTBW-DVZOWYKESA-N 0 1 459.991 4.507 40 30 JJEBMN CCOc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O ZINC000409035848 570106580 /nfs/dbraw/zinc/10/65/80/570106580.db2.gz UIPJCBQXFVFVSL-UHFFFAOYSA-N 0 1 454.523 4.672 40 30 JJEBMN Cc1ccc(/N=C\c2cc(Br)cc(I)c2O)cc1[N+](=O)[O-] ZINC000409102870 570128934 /nfs/dbraw/zinc/12/89/34/570128934.db2.gz FMHIZBPOJSSZTR-IDUWFGFVSA-N 0 1 461.053 4.727 40 30 JJEBMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(Cl)c3)C2=O)cc(OCC)c1OC ZINC000409234002 570178927 /nfs/dbraw/zinc/17/89/27/570178927.db2.gz XNXYWUAOAWPGFE-WOJGMQOQSA-N 0 1 470.978 4.616 40 30 JJEBMN Cc1ccccc1N1C(=O)/C(=C/c2cn(Cc3ccccc3C#N)c3ccccc23)C(=O)NC1=S ZINC000409239066 570181021 /nfs/dbraw/zinc/18/10/21/570181021.db2.gz GCYUVQPAIQFBOF-OEAKJJBVSA-N 0 1 476.561 4.701 40 30 JJEBMN Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(C)C)cc3)C2=O)c(C)n1-c1ccc(C#N)cc1 ZINC000409245825 570184054 /nfs/dbraw/zinc/18/40/54/570184054.db2.gz ZLHVCFMEURMFBI-ZVHZXABRSA-N 0 1 468.582 4.921 40 30 JJEBMN O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1cc(Br)cc(Br)c1O ZINC000059105716 195388852 /nfs/dbraw/zinc/38/88/52/195388852.db2.gz ADRKNXOSKMQMCI-AWNIVKPZSA-N 0 1 472.133 4.948 40 30 JJEBMN C#CCOc1c(Cl)cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1OCC ZINC000059136303 195391488 /nfs/dbraw/zinc/39/14/88/195391488.db2.gz FZBFBBGMZUWKCL-GXDHUFHOSA-N 0 1 458.898 4.561 40 30 JJEBMN CCc1cc2c(ncnc2N=NCc2cc(Br)cc(Br)c2O)s1 ZINC000016161314 523848117 /nfs/dbraw/zinc/84/81/17/523848117.db2.gz WEZUBQSMEJJAHA-CGOBSMCZSA-N 0 1 456.163 4.930 40 30 JJEBMN Cc1ccc(-c2n[nH]c(=S)n2N=Cc2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000009711799 525788250 /nfs/dbraw/zinc/78/82/50/525788250.db2.gz UBMKZERHMRCUEP-ZVHZXABRSA-N 0 1 459.487 4.926 40 30 JJEBMN Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000016268268 526092116 /nfs/dbraw/zinc/09/21/16/526092116.db2.gz VROPCRBNLFRMQY-DEDYPNTBSA-N 0 1 486.622 4.737 40 30 JJEBMN C=CCn1c(-c2ccccc2)csc1=Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 ZINC000002676977 554280608 /nfs/dbraw/zinc/28/06/08/554280608.db2.gz OTTIGQSEBXYLFQ-UHFFFAOYSA-O 0 1 478.623 4.840 40 30 JJEBMN C=CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 ZINC000014154949 555712811 /nfs/dbraw/zinc/71/28/11/555712811.db2.gz CBWMMBQKNBAMSX-UHFFFAOYSA-N 0 1 498.004 4.926 40 30 JJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4ccc(F)cc4)[C@@H]3c3cccnc3)c2c1 ZINC000015920443 556068706 /nfs/dbraw/zinc/06/87/06/556068706.db2.gz QWZNQSUCRHTKKR-DEOSSOPVSA-N 0 1 471.488 4.532 40 30 JJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4ccc(F)cc4)[C@@H]3c3ccccn3)c2c1 ZINC000015920445 556068883 /nfs/dbraw/zinc/06/88/83/556068883.db2.gz CHHAYUVBXLGYKW-DEOSSOPVSA-N 0 1 471.488 4.532 40 30 JJEBMN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@@H]2c2ccccn2)cc1 ZINC000015920463 556069083 /nfs/dbraw/zinc/06/90/83/556069083.db2.gz YJKXIDCCMQXQMS-AREMUKBSSA-N 0 1 497.551 4.791 40 30 JJEBMN COc1ccc(CCN2C(=O)C(=O)C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccccc2OC)cc1OC ZINC000035147223 569675904 /nfs/dbraw/zinc/67/59/04/569675904.db2.gz RRZQVVIFJGSKSD-LLHNEZGQSA-N 0 1 499.563 4.933 40 30 JJEBMN COc1ccc([C@H]2C(C(=O)Cc3ccccc3)C(=O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 ZINC000035164259 569676523 /nfs/dbraw/zinc/67/65/23/569676523.db2.gz SGGKZWMMCOULJY-NDEPHWFRSA-N 0 1 496.563 4.935 40 30 JJEBMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@H]2c2cccc(O)c2)cc1 ZINC000035165340 569677145 /nfs/dbraw/zinc/67/71/45/569677145.db2.gz KAEAYNTYADEYEX-SANMLTNESA-N 0 1 498.535 4.712 40 30 JJEBMN CO[C@H]1C[C@H]2/C=C(/C)C=CC=CC(=O)N[C@@H](c3ccccc3)C/C=C/CC[C@@H](O)CC(O)=C2C1=O ZINC000100302905 569757101 /nfs/dbraw/zinc/75/71/01/569757101.db2.gz PLQKHNPZPRTISL-AELYMUBJSA-N 0 1 477.601 4.810 40 30 in-vitro JJEBMN CO[C@H]1C[C@H]2/C=C(/C)C=CC=CC(=O)N[C@@H](c3ccccc3)C/C=C/CC[C@@H](O)CC(=O)C2C1=O ZINC000100302905 569757102 /nfs/dbraw/zinc/75/71/02/569757102.db2.gz PLQKHNPZPRTISL-AELYMUBJSA-N 0 1 477.601 4.810 40 30 in-vitro JJEBMN CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)c1O ZINC000038162644 569799725 /nfs/dbraw/zinc/79/97/25/569799725.db2.gz SZWUSWZQTZPFSK-BRJLIKDPSA-N 0 1 465.849 4.904 40 30 JJEBMN COc1cc([N+](=O)[O-])cc(/C=N/c2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)c1O ZINC000038162643 569799767 /nfs/dbraw/zinc/79/97/67/569799767.db2.gz MICSSXKPGQCJJY-BHGWPJFGSA-N 0 1 451.822 4.514 40 30 JJEBMN CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCCc5cnc[nH]5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118918235 569863323 /nfs/dbraw/zinc/86/33/23/569863323.db2.gz QNQACIGXQHKRNE-PNJTVWFSSA-N 0 1 480.653 4.609 40 30 JJEBMN C=CCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)s1 ZINC000224833134 569959616 /nfs/dbraw/zinc/95/96/16/569959616.db2.gz RTVQIIFSFMQDGE-UHFFFAOYSA-N 0 1 481.024 4.831 40 30 JJEBMN C=CCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)s1 ZINC000225027324 569970088 /nfs/dbraw/zinc/97/00/88/569970088.db2.gz WXPVXOKLROWKNQ-UHFFFAOYSA-N 0 1 466.997 4.523 40 30 JJEBMN C=CCc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(OCC)c1OCc1ccc(F)cc1 ZINC000408694907 570017422 /nfs/dbraw/zinc/01/74/22/570017422.db2.gz NUEBVTSLXZFUPG-HZHRSRAPSA-N 0 1 492.547 4.936 40 30 JJEBMN CCOc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCOC(C)C)ccc1O ZINC000408702372 570022434 /nfs/dbraw/zinc/02/24/34/570022434.db2.gz AFVDWKURTZULMZ-QFIPXVFZSA-N 0 1 473.953 4.838 40 30 JJEBMN O=C(Oc1ccc(C=NN=c2[nH]c3ccccc3s2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000408725097 570027923 /nfs/dbraw/zinc/02/79/23/570027923.db2.gz JDBIUGRTCXLBOG-WSDLNYQXSA-N 0 1 463.431 4.778 40 30 JJEBMN O=c1c2c3c(sc2ncn1/N=C/c1c(O)c(Br)cc2ccccc21)CCCC3 ZINC000408730062 570028913 /nfs/dbraw/zinc/02/89/13/570028913.db2.gz FBLQLULHMUGTCE-YSURURNPSA-N 0 1 454.349 4.840 40 30 JJEBMN COc1cc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)cc([N+](=O)[O-])c1O ZINC000408761635 570037053 /nfs/dbraw/zinc/03/70/53/570037053.db2.gz AFTRJJHIJLQOHF-NVNXTCNLSA-N 0 1 478.324 4.580 40 30 JJEBMN C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=S)N(c2ccc(C)c(Cl)c2)C1=O ZINC000408815881 570050467 /nfs/dbraw/zinc/05/04/67/570050467.db2.gz VNNFNEOZCAFPRM-XSFVSMFZSA-N 0 1 460.942 4.645 40 30 JJEBMN O=C1NC(=Nc2ccccc2F)S/C1=C\c1cc(Br)cc(Br)c1O ZINC000408884216 570063818 /nfs/dbraw/zinc/06/38/18/570063818.db2.gz XBQOIDYTCILRRY-MLPAPPSSSA-N 0 1 472.133 4.948 40 30 JJEBMN CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(Br)c(Br)c1O ZINC000408932769 570080575 /nfs/dbraw/zinc/08/05/75/570080575.db2.gz ZELBMUQHIXMHAL-WSDLNYQXSA-N 0 1 484.188 4.903 40 30 JJEBMN COc1cc(-c2c(C#N)c(N)ncc2-c2ccccc2)c(Br)c(Br)c1O ZINC000408978788 570090460 /nfs/dbraw/zinc/09/04/60/570090460.db2.gz KEDQUTCBIDMTRR-UHFFFAOYSA-N 0 1 475.140 5.109 40 30 JJEBMN C#CCOc1c(Br)cc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC ZINC000409073813 570119175 /nfs/dbraw/zinc/11/91/75/570119175.db2.gz ISNGNHVMGKAAHO-AUEPDCJTSA-N 0 1 472.217 4.843 40 30 JJEBMN COc1cc([N+](=O)[O-])cc(/C=N/c2sc3c(c2C(=O)NCc2ccco2)CCCC3)c1O ZINC000409079099 570120975 /nfs/dbraw/zinc/12/09/75/570120975.db2.gz JUIABYCGNXLVDK-BHGWPJFGSA-N 0 1 455.492 4.523 40 30 JJEBMN C=CCNC(=O)CCc1c(C)nc2cc(C3CCN(Cc4ccc(Cl)cc4)CC3)nn2c1C ZINC000257306445 570140300 /nfs/dbraw/zinc/14/03/00/570140300.db2.gz SUHNYJYYRDYQRG-UHFFFAOYSA-N 0 1 466.029 4.614 40 30 JJEBMN C#CCOc1c(Cl)cc(CC2S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc1OC ZINC000409142058 570145132 /nfs/dbraw/zinc/14/51/32/570145132.db2.gz ATZYDXRYBOWNNP-XMVGPFMNSA-N 0 1 458.967 4.563 40 30 JJEBMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc(OCC)c1OC ZINC000409244586 570183581 /nfs/dbraw/zinc/18/35/81/570183581.db2.gz FXTPYNXNHLVDET-WOJGMQOQSA-N 0 1 490.503 4.673 40 30 JJEBMN COc1cc(C=C2CCCC(C(=O)C(F)(F)F)C2=O)cc(I)c1O ZINC000408564024 570202495 /nfs/dbraw/zinc/20/24/95/570202495.db2.gz URAVBKZQZHBBLK-LFKWHJGZSA-N 0 1 454.182 4.516 40 30 JJEBMN C=CCOc1cc(Br)c(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1OC ZINC000059136150 195391117 /nfs/dbraw/zinc/39/11/17/195391117.db2.gz NSWJESKQLGINPS-UKTHLTGXSA-N 0 1 491.338 4.833 40 30 JJEBMN Cc1ccc(N2C(=O)C(=CNc3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)C(=O)NC2=S)cc1 ZINC000016292809 524927424 /nfs/dbraw/zinc/92/74/24/524927424.db2.gz KVOFPIGQAABVDO-RWFYVVHNSA-N 0 1 490.566 4.821 40 30 JJEBMN Clc1ccc(-c2ccc(C=NN=c3nc(Nc4ccccc4)[nH]c(N4CCOCC4)n3)o2)cc1 ZINC000016490576 526932345 /nfs/dbraw/zinc/93/23/45/526932345.db2.gz YTTUOCRJFFWATM-QQXSKIMKSA-N 0 1 475.940 4.811 40 30 JJEBMN Nc1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1N=Nc1cccc(C(F)(F)F)c1 ZINC000012496129 527137574 /nfs/dbraw/zinc/13/75/74/527137574.db2.gz FNMFFYWUGYXYMZ-BRJLIKDPSA-N 0 1 450.635 4.753 40 30 JJEBMN COc1ccc([C@H]2C(C(C)=O)C(Nc3ccc(Br)cc3)=C[C@@](C)(O)[C@@H]2C(C)=O)cc1 ZINC000001024426 553900778 /nfs/dbraw/zinc/90/07/78/553900778.db2.gz FFFRFJNTNOZHDD-RBZQAINGSA-N 0 1 472.379 4.856 40 30 JJEBMN COc1cc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc([N+](=O)[O-])c1O ZINC000008780974 554677838 /nfs/dbraw/zinc/67/78/38/554677838.db2.gz ZPVOXZFTTFMZHC-IKMQVZDESA-N 0 1 475.526 4.982 40 30 JJEBMN C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)ccc1OC ZINC000014400515 555806282 /nfs/dbraw/zinc/80/62/82/555806282.db2.gz FHQJCTYQLVSUDZ-UHFFFAOYSA-N 0 1 466.559 4.794 40 30 JJEBMN CCOc1ccc(/C=N\NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1OCC ZINC000031669897 556401589 /nfs/dbraw/zinc/40/15/89/556401589.db2.gz ISBXJIUHSYHPBB-FBHDLOMBSA-N 0 1 451.759 4.757 40 30 JJEBMN COc1cc(OC)cc(C(=O)Oc2ccc(C=NN=c3[nH]c4ccccc4s3)cc2OC)c1 ZINC000008693956 562954539 /nfs/dbraw/zinc/95/45/39/562954539.db2.gz YPVDATJEPPDQEI-AFUMVMLFSA-N 0 1 463.515 4.987 40 30 JJEBMN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@H]3c3cccc4ccccc43)ccc2O1 ZINC000035025458 569673868 /nfs/dbraw/zinc/67/38/68/569673868.db2.gz NCAFNGXNIJVUQO-CWVVSJDFSA-N 0 1 469.537 4.921 40 30 JJEBMN COc1ccc(CCN2C(=O)C(=O)C(C(=O)c3ccc(C)cc3)[C@H]2c2ccccc2OC)cc1OC ZINC000035147130 569675826 /nfs/dbraw/zinc/67/58/26/569675826.db2.gz HBZGAEDYSIAPLD-AREMUKBSSA-N 0 1 487.552 4.842 40 30 JJEBMN COc1ccc(CCN2C(=O)C(=O)C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccccc2)cc1OC ZINC000035147210 569675919 /nfs/dbraw/zinc/67/59/19/569675919.db2.gz FJSSKWKSUSWGJI-RFYAYMHSSA-N 0 1 469.537 4.924 40 30 JJEBMN COc1ccc(CCN2C(=O)C(=O)C(C(=O)c3ccc(F)cc3)[C@H]2c2ccccc2OC)cc1OC ZINC000035163903 569676254 /nfs/dbraw/zinc/67/62/54/569676254.db2.gz MHELPJWAMJKYBP-RUZDIDTESA-N 0 1 491.515 4.673 40 30 JJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)Cc4ccccc4)[C@@H]3c3ccccc3OC)c2c1 ZINC000035164268 569676525 /nfs/dbraw/zinc/67/65/25/569676525.db2.gz AZYYBBMSYXQJDO-NDEPHWFRSA-N 0 1 496.563 4.935 40 30 JJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4ccccc4)[C@H]3c3cccc([N+](=O)[O-])c3)c2c1 ZINC000035164878 569676785 /nfs/dbraw/zinc/67/67/85/569676785.db2.gz ISPQUNODMSCWQD-RUZDIDTESA-N 0 1 497.507 4.906 40 30 JJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4cccc([N+](=O)[O-])c4)[C@@H]3c3ccccc3)c2c1 ZINC000035165232 569676979 /nfs/dbraw/zinc/67/69/79/569676979.db2.gz IPIAKZSXUICJMK-VWLOTQADSA-N 0 1 497.507 4.906 40 30 JJEBMN COc1cc(C=NNc2ccc(C(F)(F)F)cn2)ccc1OS(=O)(=O)c1cc(C)ccc1C ZINC000097991723 569748645 /nfs/dbraw/zinc/74/86/45/569748645.db2.gz APGBNLLXGBZKSB-PPDIBHTLSA-N 0 1 479.480 4.940 40 30 JJEBMN C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OCC)c2)C1=O ZINC000113833435 569862075 /nfs/dbraw/zinc/86/20/75/569862075.db2.gz MJSHNXRGPNTPJG-YBEGLDIGSA-N 0 1 475.328 4.619 40 30 JJEBMN C=CCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)s1 ZINC000222928086 569894648 /nfs/dbraw/zinc/89/46/48/569894648.db2.gz HRRGYZWSKBGZIF-UHFFFAOYSA-N 0 1 481.024 4.831 40 30 JJEBMN Cc1ccc(C(=O)/C=C/c2cc(I)c(O)c(I)c2)cc1 ZINC000408691596 570015198 /nfs/dbraw/zinc/01/51/98/570015198.db2.gz HHLHZYBTIILABN-QPJJXVBHSA-N 0 1 490.078 4.806 40 30 JJEBMN COc1cccc(C(=O)C2C(=O)C(=O)N(CCCOC(C)C)[C@@H]2c2ccc(Br)cc2)c1 ZINC000408702395 570022415 /nfs/dbraw/zinc/02/24/15/570022415.db2.gz BIIJHGGHOJITGK-OAQYLSRUSA-N 0 1 488.378 4.851 40 30 JJEBMN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(Cl)cc1Cl ZINC000408740852 570032055 /nfs/dbraw/zinc/03/20/55/570032055.db2.gz IPQZKTWAOUZLFH-CGYLCNSDSA-N 0 1 471.163 4.522 40 30 JJEBMN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1cccc(Cl)c1Cl ZINC000408743123 570032830 /nfs/dbraw/zinc/03/28/30/570032830.db2.gz UUJRBFZNVQKLDW-PKIICXIDSA-N 0 1 471.163 4.522 40 30 JJEBMN CCOc1cc(Br)c(CC2S/C(=N/c3ccc(OC)cc3)N(C)C2=O)cc1OC ZINC000409149838 570148784 /nfs/dbraw/zinc/14/87/84/570148784.db2.gz SBBILTXWCLJWRF-KSHDEOPHSA-N 0 1 479.396 4.669 40 30 JJEBMN Cc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)c(C)n1-c1ccc(C#N)cc1 ZINC000409250159 570185591 /nfs/dbraw/zinc/18/55/91/570185591.db2.gz MMBYCUQKJDMCCN-SRZZPIQSSA-N 0 1 494.498 4.816 40 30 JJEBMN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1O ZINC000409277607 570190132 /nfs/dbraw/zinc/19/01/32/570190132.db2.gz BKRFCDSMSUXBBV-UHFFFAOYSA-N 0 1 485.563 4.725 40 30 JJEBMN CCOc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2[C@H](C)CC)cc([N+](=O)[O-])c1O ZINC000409320497 570201121 /nfs/dbraw/zinc/20/11/21/570201121.db2.gz BMSXYOJESFVLLQ-GFCCVEGCSA-N 0 1 489.326 4.567 40 30 JJEBMN N#Cc1ccccc1COc1ccccc1C=C1C(=O)NC(=S)N(c2ccccc2F)C1=O ZINC000059136426 195391627 /nfs/dbraw/zinc/39/16/27/195391627.db2.gz XPAWCFXDTOLKIR-CPNJWEJPSA-N 0 1 457.486 4.948 40 30 JJEBMN C=CCOc1c(CC=C)cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1OC ZINC000059136394 195391639 /nfs/dbraw/zinc/39/16/39/195391639.db2.gz SNIVTGMDXBXLHA-GHRIWEEISA-N 0 1 452.507 4.799 40 30 JJEBMN C=CCc1cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(Br)c1OC ZINC000059136367 195391756 /nfs/dbraw/zinc/39/17/56/195391756.db2.gz MUUFKWUVLWNYOD-GXDHUFHOSA-N 0 1 475.339 4.997 40 30 JJEBMN COc1cc(C=NN=c2[nH]c3ccccc3s2)ccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000059194479 195394326 /nfs/dbraw/zinc/39/43/26/195394326.db2.gz ILOAXSLDIDZMSQ-OEAKJJBVSA-N 0 1 453.545 4.827 40 30 JJEBMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000006239692 523562430 /nfs/dbraw/zinc/56/24/30/523562430.db2.gz XYLGFJPZCQQLHZ-VWLOTQADSA-N 0 1 473.525 4.533 40 30 JJEBMN O=S(=O)(N/N=C/c1ccc(I)cc1)c1cc(Cl)c(Cl)cc1Cl ZINC000001657210 553981738 /nfs/dbraw/zinc/98/17/38/553981738.db2.gz HXGOGNOSGAWMCJ-CNHKJKLMSA-N 0 1 489.549 4.564 40 30 JJEBMN Cc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)c(C)n1-c1sc(C)c(C)c1C#N ZINC000015225885 555886960 /nfs/dbraw/zinc/88/69/60/555886960.db2.gz MYMLGJPJLHRZJV-GRSHGNNSSA-N 0 1 478.574 4.615 40 30 JJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4ccc(C)cc4)[C@H]3c3cccnc3)c2c1 ZINC000015920436 556068798 /nfs/dbraw/zinc/06/87/98/556068798.db2.gz BSTWYKGXSMBQMO-RUZDIDTESA-N 0 1 467.525 4.701 40 30 JJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4ccc(F)cc4)[C@H]3c3ccccn3)c2c1 ZINC000015920446 556068872 /nfs/dbraw/zinc/06/88/72/556068872.db2.gz CHHAYUVBXLGYKW-XMMPIXPASA-N 0 1 471.488 4.532 40 30 JJEBMN O=C(C1=C(O)C(=O)N(c2cccnc2)[C@@H]1c1ccc(F)cc1)c1ccc(Br)cc1 ZINC000018055923 556280587 /nfs/dbraw/zinc/28/05/87/556280587.db2.gz HBQLTZDMYZPUKG-LJQANCHMSA-N 0 1 453.267 4.766 40 30 JJEBMN COc1ccc(CCN2C(=O)C(=O)C(C(=O)c3ccc(C)cc3)[C@H]2c2cccs2)cc1OC ZINC000035147203 569675850 /nfs/dbraw/zinc/67/58/50/569675850.db2.gz JKKKWFVZVDEPIO-HSZRJFAPSA-N 0 1 463.555 4.895 40 30 JJEBMN COc1ccc(CCN2C(=O)C(=O)C(C(=O)C=Cc3ccccc3)[C@H]2c2cccc(O)c2)cc1OC ZINC000035147305 569675881 /nfs/dbraw/zinc/67/58/81/569675881.db2.gz SFNBMWDGPAYZQB-RVSJASMMSA-N 0 1 485.536 4.630 40 30 JJEBMN COc1ccc(CCN2C(=O)C(=O)C(C(=O)C=Cc3ccccc3)[C@H]2c2ccccc2)cc1OC ZINC000035147208 569675892 /nfs/dbraw/zinc/67/58/92/569675892.db2.gz FJSSKWKSUSWGJI-AXSXGGAZSA-N 0 1 469.537 4.924 40 30 JJEBMN Nc1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1N=Nc1cccc(C(F)(F)F)c1 ZINC000102949672 569829828 /nfs/dbraw/zinc/82/98/28/569829828.db2.gz FNMFFYWUGYXYMZ-ROTLSHHCSA-N 0 1 450.635 4.753 40 30 JJEBMN CCOC(=O)c1ccc(-n2c(C)cc(C=NN=c3[nH]c4ccccc4n3CC)c2C)cc1[N+](=O)[O-] ZINC000408692785 570015684 /nfs/dbraw/zinc/01/56/84/570015684.db2.gz VIAOINURIYGYBJ-CVKSISIWSA-N 0 1 474.521 4.995 40 30 JJEBMN C=CCc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(OC)c1OCc1ccccc1F ZINC000408695382 570017850 /nfs/dbraw/zinc/01/78/50/570017850.db2.gz SUQQIXITBUNZBY-KGENOOAVSA-N 0 1 478.520 4.546 40 30 JJEBMN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCOC(C)C)cc1 ZINC000408702619 570022581 /nfs/dbraw/zinc/02/25/81/570022581.db2.gz LVPNVPNZTMRFFT-NRFANRHFSA-N 0 1 471.937 4.520 40 30 JJEBMN C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(Cl)c3)C2=O)cc1OCC ZINC000408808274 570048290 /nfs/dbraw/zinc/04/82/90/570048290.db2.gz DTUOBNVMQDEKIL-CXUHLZMHSA-N 0 1 489.380 4.544 40 30 JJEBMN C=CCn1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)c2ccccc21 ZINC000408857707 570056819 /nfs/dbraw/zinc/05/68/19/570056819.db2.gz VZDQXSFIVSSSRW-RVDMUPIBSA-N 0 1 456.354 4.965 40 30 JJEBMN COc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)cc(Br)c3O)S2)cc1 ZINC000408966197 570087483 /nfs/dbraw/zinc/08/74/83/570087483.db2.gz NNJCWSODIKNFLG-VGOFMYFVSA-N 0 1 484.169 4.817 40 30 JJEBMN CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(O)c(Cl)c2)C1=O ZINC000409053105 570110622 /nfs/dbraw/zinc/11/06/22/570110622.db2.gz XIRHSFNDCQFFLB-YBEGLDIGSA-N 0 1 464.326 4.561 40 30 JJEBMN C=CCn1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)c2ccccc21 ZINC000409223340 570175246 /nfs/dbraw/zinc/17/52/46/570175246.db2.gz ZAMOIDBFXSSBQY-WOJGMQOQSA-N 0 1 455.461 4.677 40 30 JJEBMN C=CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2)c1 ZINC000408545899 570193098 /nfs/dbraw/zinc/19/30/98/570193098.db2.gz BFLAUISRHOFVTM-UHFFFAOYSA-N 0 1 483.977 4.617 40 30 JJEBMN COc1cc(C=C2CCCCC(C(=O)C(F)(F)F)C2=O)cc(I)c1O ZINC000408564174 570202505 /nfs/dbraw/zinc/20/25/05/570202505.db2.gz VRCAVTWDHFZGDH-FAIWILQLSA-N 0 1 468.209 4.906 40 30 JJEBMN C#CCOc1c(Cl)cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1Br ZINC000059136045 195391036 /nfs/dbraw/zinc/39/10/36/195391036.db2.gz BRZZFWXMLJZKRF-XYOKQWHBSA-N 0 1 493.741 4.925 40 30 JJEBMN Oc1c(Br)cc(Br)cc1C=NN1C(=S)N=NC1C1CCCCC1 ZINC000002700089 554293887 /nfs/dbraw/zinc/29/38/87/554293887.db2.gz FAZHUQWYBHQSCM-LSCVHKIXSA-N 0 1 460.195 4.727 40 30 JJEBMN O=C(C1=C(O)C(=O)N(c2cccnc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1 ZINC000006444716 554538926 /nfs/dbraw/zinc/53/89/26/554538926.db2.gz QIKOHEYVCVDHPM-IBGZPJMESA-N 0 1 480.274 4.535 40 30 JJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4cccc(OC)c4)[C@@H]3c3cccc(O)c3)c2c1 ZINC000035163997 569676369 /nfs/dbraw/zinc/67/63/69/569676369.db2.gz LXKLPQFMLXZQCL-SANMLTNESA-N 0 1 498.535 4.712 40 30 JJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4ccccc4)[C@H]3c3cccc(O)c3)c2c1 ZINC000035164947 569676772 /nfs/dbraw/zinc/67/67/72/569676772.db2.gz XOBTWTVOTGDDCB-RUZDIDTESA-N 0 1 468.509 4.703 40 30 JJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4ccc([N+](=O)[O-])cc4)[C@H]3c3ccccc3)c2c1 ZINC000035165346 569677142 /nfs/dbraw/zinc/67/71/42/569677142.db2.gz WUAPJCHTOBVJRC-RUZDIDTESA-N 0 1 497.507 4.906 40 30 JJEBMN O=C(Oc1ccc(/C=N/c2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1)c1ccccc1 ZINC000100435493 569761065 /nfs/dbraw/zinc/76/10/65/569761065.db2.gz IGCOPYPMHPMAJP-WPWMEQJKSA-N 0 1 457.511 4.852 40 30 JJEBMN CCc1nc(C)cc(NCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)c1O ZINC000118918359 569863330 /nfs/dbraw/zinc/86/33/30/569863330.db2.gz FOBHGICENKVURL-XOAARHKISA-N 0 1 480.649 4.902 40 30 JJEBMN CCOC(=O)c1ccc(-n2c(C)cc(C=NN=c3[nH]c4ccccc4n3C)c2C)cc1[N+](=O)[O-] ZINC000408665619 570004051 /nfs/dbraw/zinc/00/40/51/570004051.db2.gz UJPFRLXTOUPRAA-AFUMVMLFSA-N 0 1 460.494 4.512 40 30 JJEBMN C=CCc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc(OC)c1OCc1ccc(C)cc1 ZINC000408695595 570017965 /nfs/dbraw/zinc/01/79/65/570017965.db2.gz WORMFSXTYRWTSD-HZHRSRAPSA-N 0 1 474.557 4.716 40 30 JJEBMN CC(C)OCCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1cccc(Br)c1 ZINC000408702641 570022647 /nfs/dbraw/zinc/02/26/47/570022647.db2.gz MTAZGLRVEFXEOM-FQEVSTJZSA-N 0 1 458.352 4.843 40 30 JJEBMN CC(C)OCCCN1C(=O)C(=O)C(C(=O)c2ccc(Br)cc2)[C@@H]1c1cccc(F)c1 ZINC000408702656 570022696 /nfs/dbraw/zinc/02/26/96/570022696.db2.gz NNKCHCGURDETCB-FQEVSTJZSA-N 0 1 476.342 4.982 40 30 JJEBMN Cc1ccc(C)n1-c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408744119 570033057 /nfs/dbraw/zinc/03/30/57/570033057.db2.gz YTAYFAHVEBNLMC-ORBAKXMTSA-N 0 1 450.951 4.514 40 30 JJEBMN COc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)cc([N+](=O)[O-])c1O ZINC000408916882 570075572 /nfs/dbraw/zinc/07/55/72/570075572.db2.gz HXTXZGYFQNDREY-WXUMLGSOSA-N 0 1 451.460 4.706 40 30 JJEBMN O=[N+]([O-])c1ccc(Oc2c(Br)cc(Br)cc2/C=N/O)c([N+](=O)[O-])c1 ZINC000409091328 570124856 /nfs/dbraw/zinc/12/48/56/570124856.db2.gz PLLXHNSAVSFDAM-OMCISZLKSA-N 0 1 461.022 4.628 40 30 JJEBMN CCOC(=O)c1cccc(/N=C\c2cc(Br)cc(I)c2O)c1 ZINC000409094836 570126155 /nfs/dbraw/zinc/12/61/55/570126155.db2.gz ADXSCUMTRKBUTO-OCKHKDLRSA-N 0 1 474.092 4.687 40 30 JJEBMN CCOC(=O)COc1c(Br)cc(CN=Nc2ccc(C(F)(F)F)cn2)cc1OCC ZINC000409102993 570129059 /nfs/dbraw/zinc/12/90/59/570129059.db2.gz CFZVESYQHJLQCI-YCPBAFNGSA-N 0 1 490.276 4.650 40 30 JJEBMN O=C1NC(=Nc2ccccc2)S/C1=C\c1cc(Br)cc(Br)c1O ZINC000408531670 570188117 /nfs/dbraw/zinc/18/81/17/570188117.db2.gz PWOXBLCZATWCLE-QPEQYQDCSA-N 0 1 454.143 4.809 40 30 JJEBMN N#CCn1cc(C=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c2ccccc21 ZINC000059198606 195395125 /nfs/dbraw/zinc/39/51/25/195395125.db2.gz XJNKQGJYGSJHLY-GZTJUZNOSA-N 0 1 465.332 4.599 40 30 JJEBMN [O-]c1c(Br)cc(Cc2ccccc2)cc1/C=N/c1ccc(N2CC[NH2+]CC2)cc1 ZINC000016480928 526324800 /nfs/dbraw/zinc/32/48/00/526324800.db2.gz UKLCFYQIVUASOB-WPWMEQJKSA-N 0 1 450.380 4.906 40 30 JJEBMN CCC(=O)NC(=S)Nc1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1 ZINC000022742632 555949926 /nfs/dbraw/zinc/94/99/26/555949926.db2.gz FJGHRGCOQSTXKC-AWQFTUOYSA-N 0 1 485.201 4.891 40 30 JJEBMN CCOc1ccc([C@@H]2C(C(=O)c3cccs3)C(=O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000015920266 556067609 /nfs/dbraw/zinc/06/76/09/556067609.db2.gz AZTNKKVFBKTLML-XMMPIXPASA-N 0 1 493.581 4.985 40 30 JJEBMN Cc1cc(C)nc(NC(=NC(=O)Nc2ccc(F)cc2)NCCc2c[nH]c3ccc(F)cc23)n1 ZINC000018077266 556283895 /nfs/dbraw/zinc/28/38/95/556283895.db2.gz PZUVAZKEWUDVGP-UHFFFAOYSA-N 0 1 463.492 4.685 40 30 JJEBMN Clc1cccc(-c2ccc(C=NN=c3nc(Nc4ccccc4)[nH]c(N4CCOCC4)n3)o2)c1 ZINC000030295664 556364941 /nfs/dbraw/zinc/36/49/41/556364941.db2.gz CFSWEKOVCAZFGH-QQXSKIMKSA-N 0 1 475.940 4.811 40 30 JJEBMN O=C1N/C(=N/c2ccccc2)S/C1=C/c1cc(Br)cc(Br)c1O ZINC000059459371 569604105 /nfs/dbraw/zinc/60/41/05/569604105.db2.gz PWOXBLCZATWCLE-NTUHNPAUSA-N 0 1 454.143 4.809 40 30 JJEBMN COc1ccc(CCN2C(=O)C(=O)C(C(=O)C=Cc3ccccc3)[C@H]2c2ccccc2OC)cc1OC ZINC000035147222 569675865 /nfs/dbraw/zinc/67/58/65/569675865.db2.gz RRZQVVIFJGSKSD-IDRNJTBQSA-N 0 1 499.563 4.933 40 30 JJEBMN COc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)C(=O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000035147216 569675956 /nfs/dbraw/zinc/67/59/56/569675956.db2.gz OLDQIHSANGXHSK-OZQZAAJESA-N 0 1 499.563 4.933 40 30 JJEBMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000035147513 569676079 /nfs/dbraw/zinc/67/60/79/569676079.db2.gz OZDZICVOARSEIM-RUZDIDTESA-N 0 1 497.507 4.906 40 30 JJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4ccccc4)[C@@H]3c3cccc(O)c3)c2c1 ZINC000035164949 569676808 /nfs/dbraw/zinc/67/68/08/569676808.db2.gz XOBTWTVOTGDDCB-VWLOTQADSA-N 0 1 468.509 4.703 40 30 JJEBMN CCOc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCOC(C)C)ccc1O ZINC000408702369 570022380 /nfs/dbraw/zinc/02/23/80/570022380.db2.gz AFVDWKURTZULMZ-JOCHJYFZSA-N 0 1 473.953 4.838 40 30 JJEBMN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCOC(C)C)cc1 ZINC000408702621 570022608 /nfs/dbraw/zinc/02/26/08/570022608.db2.gz LVPNVPNZTMRFFT-OAQYLSRUSA-N 0 1 471.937 4.520 40 30 JJEBMN CC(C)OCCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccc(Br)cc1 ZINC000408702715 570022794 /nfs/dbraw/zinc/02/27/94/570022794.db2.gz PCMCOCAXIPIEKO-HXUWFJFHSA-N 0 1 458.352 4.843 40 30 JJEBMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)ccc1OCC ZINC000408845652 570054406 /nfs/dbraw/zinc/05/44/06/570054406.db2.gz KZVMWPOWBQHLLX-NTCAYCPXSA-N 0 1 461.370 4.952 40 30 JJEBMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2 ZINC000409078338 570120751 /nfs/dbraw/zinc/12/07/51/570120751.db2.gz HKXFRLGMKOZLBJ-QDCCHXAWSA-N 0 1 460.559 4.891 40 30 JJEBMN C=CCNC(=O)CCc1c(C)nc2cc(C3CCN(Cc4cccc(Cl)c4)CC3)nn2c1C ZINC000257242281 570120783 /nfs/dbraw/zinc/12/07/83/570120783.db2.gz IBTWHZSIRRTOHR-UHFFFAOYSA-N 0 1 466.029 4.614 40 30 JJEBMN COc1cc(C=NNc2ccc(C(F)(F)F)cn2)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000409103462 570129234 /nfs/dbraw/zinc/12/92/34/570129234.db2.gz BPIBKCUCSCRVRZ-KVSWJAHQSA-N 0 1 458.440 4.881 40 30 JJEBMN COC(=O)c1cccc(/N=C/c2cc(Br)cc(I)c2O)c1C ZINC000409109198 570131463 /nfs/dbraw/zinc/13/14/63/570131463.db2.gz ZKMKLOWTCSHLHK-UFWORHAWSA-N 0 1 474.092 4.605 40 30 JJEBMN N#Cc1ccc(-c2ccc(/C=C3\C(=O)NC(=S)N(c4cccc(C(F)(F)F)c4)C3=O)o2)cc1 ZINC000409243037 570182840 /nfs/dbraw/zinc/18/28/40/570182840.db2.gz URSUTCCVPDVNBF-WOJGMQOQSA-N 0 1 467.428 4.668 40 30 JJEBMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(C)C)cc3)C2=O)cc(OCC)c1OC ZINC000409247792 570184842 /nfs/dbraw/zinc/18/48/42/570184842.db2.gz NXEJDFZYXCNUAN-KGENOOAVSA-N 0 1 464.587 4.777 40 30 JJEBMN COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1O ZINC000409308963 570198802 /nfs/dbraw/zinc/19/88/02/570198802.db2.gz ZUQMASMZFBFIRH-UHFFFAOYSA-N 0 1 484.390 4.587 40 30 JJEBMN C=CCc1cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(Br)c1O ZINC000059136365 195391618 /nfs/dbraw/zinc/39/16/18/195391618.db2.gz YSIKVDPKLKNONC-UKTHLTGXSA-N 0 1 461.312 4.694 40 30 JJEBMN C#CCOc1c(CC=C)cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1OCC ZINC000059136411 195391702 /nfs/dbraw/zinc/39/17/02/195391702.db2.gz GJFXMVPCZWIIHI-NBVRZTHBSA-N 0 1 464.518 4.637 40 30 JJEBMN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2cccc(Br)c2)cc1F ZINC000016736586 523566125 /nfs/dbraw/zinc/56/61/25/523566125.db2.gz ZXGAQOXVOWAVQS-OAQYLSRUSA-N 0 1 497.320 4.770 40 30 JJEBMN COc1ccc(CCN2C(=O)C(=O)C(C(=O)c3ccccc3)[C@@H]2c2ccccc2F)cc1OC ZINC000006240099 523943172 /nfs/dbraw/zinc/94/31/72/523943172.db2.gz WEGRGOIDPFDNOP-DEOSSOPVSA-N 0 1 461.489 4.664 40 30 JJEBMN COc1ccc(CCN2C(=O)C(=O)C(C(=O)c3ccccc3)[C@H]2c2ccccc2F)cc1OC ZINC000006240078 523943457 /nfs/dbraw/zinc/94/34/57/523943457.db2.gz WEGRGOIDPFDNOP-XMMPIXPASA-N 0 1 461.489 4.664 40 30 JJEBMN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@H]4CCCO4)[C@@H]3c3cccc4ccccc43)ccc2O1 ZINC000016749948 524976830 /nfs/dbraw/zinc/97/68/30/524976830.db2.gz NCAFNGXNIJVUQO-JHACJNOPSA-N 0 1 469.537 4.921 40 30 JJEBMN COc1ccc(CN=Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[N+](=O)[O-])cc1OC ZINC000012529138 555998519 /nfs/dbraw/zinc/99/85/19/555998519.db2.gz NZWCWMVTVNFFQF-YDZHTSKRSA-N 0 1 490.925 4.512 40 30 JJEBMN CC1=Nc2ccccc2[N-]C(=NC(=O)CN2CC[NH+](CCc3ccccc3)CC2)[C@H]1c1ccccc1 ZINC000023352600 556048226 /nfs/dbraw/zinc/04/82/26/556048226.db2.gz HWMIFMCZYWDOFK-GDLZYMKVSA-N 0 1 479.628 4.774 40 30 JJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4cccs4)[C@H]3c3ccc(O)cc3)c2c1 ZINC000015920380 556068458 /nfs/dbraw/zinc/06/84/58/556068458.db2.gz LPJMIQMDFSWIFC-HSZRJFAPSA-N 0 1 474.538 4.765 40 30 JJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4ccc(C)cc4)[C@@H]3c3cccnc3)c2c1 ZINC000015920435 556068695 /nfs/dbraw/zinc/06/86/95/556068695.db2.gz BSTWYKGXSMBQMO-VWLOTQADSA-N 0 1 467.525 4.701 40 30 JJEBMN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@@H]2c2cccnc2)cc1 ZINC000015920461 556069151 /nfs/dbraw/zinc/06/91/51/556069151.db2.gz ZQQDWLOXFBDKBN-AREMUKBSSA-N 0 1 497.551 4.791 40 30 JJEBMN COc1ccc(CCN2C(=O)C(=O)C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccccc2OC)cc1OC ZINC000035147131 569675775 /nfs/dbraw/zinc/67/57/75/569675775.db2.gz HBZGAEDYSIAPLD-SANMLTNESA-N 0 1 487.552 4.842 40 30 JJEBMN COc1ccc(CCN2C(=O)C(=O)C(C(=O)c3ccc(C)cc3)[C@@H]2c2cccs2)cc1OC ZINC000035147206 569675952 /nfs/dbraw/zinc/67/59/52/569675952.db2.gz JKKKWFVZVDEPIO-QHCPKHFHSA-N 0 1 463.555 4.895 40 30 JJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)Cc4ccccc4)[C@@H]3c3cccc(O)c3)c2c1 ZINC000035164351 569676527 /nfs/dbraw/zinc/67/65/27/569676527.db2.gz MTQQGMLDNTXUNC-MHZLTWQESA-N 0 1 482.536 4.632 40 30 JJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)Cc4ccccc4)[C@@H]3c3ccc(O)cc3)c2c1 ZINC000035164356 569676546 /nfs/dbraw/zinc/67/65/46/569676546.db2.gz HNBCGHYTFGPSHL-MHZLTWQESA-N 0 1 482.536 4.632 40 30 JJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4ccccc4)[C@H]3c3ccc(O)c(OC)c3)c2c1 ZINC000035164930 569676795 /nfs/dbraw/zinc/67/67/95/569676795.db2.gz XOHKBRXDDVSNIC-AREMUKBSSA-N 0 1 498.535 4.712 40 30 JJEBMN Cc1ccc(NC(=O)C(=O)[C@@H](C(=O)C=Cc2ccccc2)[C@H]2OC(=O)c3ccccc32)c(C)c1 ZINC000102984571 569830475 /nfs/dbraw/zinc/83/04/75/569830475.db2.gz YHYNNFTUUWTGOF-UGAWCQMHSA-N 0 1 453.494 4.621 40 30 JJEBMN N#Cc1ccccc1COc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(C2CCCC2)C1=O ZINC000408693935 570016494 /nfs/dbraw/zinc/01/64/94/570016494.db2.gz CGOMIOJNFNHHHL-BUVRLJJBSA-N 0 1 465.509 4.695 40 30 JJEBMN CCOc1cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc([N+](=O)[O-])c1O ZINC000408962910 570086601 /nfs/dbraw/zinc/08/66/01/570086601.db2.gz VYWOFAUCPNDCTJ-RIYZIHGNSA-N 0 1 454.291 4.898 40 30 JJEBMN C=CCOc1c(I)cc(CN=Nc2ccc(C(F)(F)F)cn2)cc1OC ZINC000409092581 570125339 /nfs/dbraw/zinc/12/53/39/570125339.db2.gz XDICHEDLCZGUPD-AQHIEDMUSA-N 0 1 477.224 4.724 40 30 JJEBMN Oc1c(I)cc(Br)cc1C=NNc1ccc(C(F)(F)F)cn1 ZINC000409094009 570125841 /nfs/dbraw/zinc/12/58/41/570125841.db2.gz CNKHOVQGNDHOMG-SDPNRITHSA-N 0 1 486.029 4.619 40 30 JJEBMN COc1cc(CN=Nc2ccc(C(F)(F)F)cn2)cc(I)c1OC(C)C ZINC000409093919 570125902 /nfs/dbraw/zinc/12/59/02/570125902.db2.gz BPBWOOZEEFEKCX-LIMNOBDPSA-N 0 1 479.240 4.947 40 30 JJEBMN COc1cc(C=NNc2ccc(C(F)(F)F)cn2)ccc1OCC(=O)Nc1ccc(F)cc1 ZINC000409096117 570126655 /nfs/dbraw/zinc/12/66/55/570126655.db2.gz JVHVHMZMYBLBAM-IPBVOBEMSA-N 0 1 462.403 4.712 40 30 JJEBMN C#CCOc1c(I)cc(CN=Nc2ccc(C(F)(F)F)cn2)cc1OCC ZINC000409096645 570126965 /nfs/dbraw/zinc/12/69/65/570126965.db2.gz KSOACAMSLUCGOW-YSURURNPSA-N 0 1 489.235 4.562 40 30 JJEBMN CC(=O)Nc1ccccc1Sc1ccc([N+](=O)[O-])cc1C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000409114118 570133290 /nfs/dbraw/zinc/13/32/90/570133290.db2.gz CKHPMSZYGFPFOR-WSDLNYQXSA-N 0 1 496.461 4.967 40 30 JJEBMN C#CCOc1ccc(CC2S/C(=N/c3ccc(OCC)cc3)N(CC)C2=O)cc1OCC ZINC000409144671 570146202 /nfs/dbraw/zinc/14/62/02/570146202.db2.gz ZNAUCEZGHRZNIM-GFGGGFFZSA-N 0 1 452.576 4.690 40 30 JJEBMN COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3cc(Cl)ccc3o2)cc([N+](=O)[O-])c1O ZINC000409287105 570192893 /nfs/dbraw/zinc/19/28/93/570192893.db2.gz YOGOHHVHHJMRHS-UHFFFAOYSA-N 0 1 490.859 4.968 40 30 JJEBMN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)C[NH+]3CCC(C(=O)[O-])(c4ccccc4)CC3)sc2C1 ZINC000408549354 570194547 /nfs/dbraw/zinc/19/45/47/570194547.db2.gz YALPEUQGEPINQK-LJQANCHMSA-N 0 1 479.646 4.828 40 30 JJEBMN C=CCOc1ccc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1Br ZINC000059135761 195390570 /nfs/dbraw/zinc/39/05/70/195390570.db2.gz MTFTWPMSRHZEGA-JLHYYAGUSA-N 0 1 461.312 4.825 40 30 JJEBMN C=CCOc1c(Br)cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1OC ZINC000059135737 195390768 /nfs/dbraw/zinc/39/07/68/195390768.db2.gz HJGHLHJYGRYIQM-UKTHLTGXSA-N 0 1 491.338 4.833 40 30 JJEBMN C=CCn1c(-c2ccccc2)cs/c1=N\c1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 ZINC000016804902 519149809 /nfs/dbraw/zinc/14/98/09/519149809.db2.gz OTTIGQSEBXYLFQ-PNHLSOANSA-N 0 1 477.615 4.843 40 30 JJEBMN COc1cc(/C=N\N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc(Br)c1O ZINC000012467457 522003676 /nfs/dbraw/zinc/00/36/76/522003676.db2.gz PJYYDZLAGOZOGP-YUMHPJSZSA-N 0 1 478.390 4.885 40 30 JJEBMN COc1ccc(CCN2C(=O)C(=O)C(C(=O)c3cccs3)[C@@H]2c2cccc(F)c2)cc1OC ZINC000015920255 556067233 /nfs/dbraw/zinc/06/72/33/556067233.db2.gz KNZZUPDWMZOFEW-QFIPXVFZSA-N 0 1 467.518 4.725 40 30 JJEBMN C=C1[C@@H](C=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)C(C)=NN1c1ccccc1 ZINC000032109631 556419848 /nfs/dbraw/zinc/41/98/48/556419848.db2.gz HUPSWNRAMWTQJI-LPGQDOADSA-N 0 1 481.375 4.990 40 30 JJEBMN COc1cccc([C@@H]2C(C(=O)C=Cc3ccccc3)C(=O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1 ZINC000035147220 569676060 /nfs/dbraw/zinc/67/60/60/569676060.db2.gz YXZIJWRFLUVGTQ-WOWPOYAISA-N 0 1 499.563 4.933 40 30 JJEBMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc(O)cc2)cc1 ZINC000035147525 569676143 /nfs/dbraw/zinc/67/61/43/569676143.db2.gz GMHKOTRDFONOCS-VWLOTQADSA-N 0 1 468.509 4.703 40 30 JJEBMN COc1ccc(CCN2C(=O)C(=O)C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccccc2F)cc1OC ZINC000035163910 569676375 /nfs/dbraw/zinc/67/63/75/569676375.db2.gz GAEXQMOTYWCWMJ-DEOSSOPVSA-N 0 1 479.479 4.803 40 30 JJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4ccccc4)[C@@H]3c3cccc([N+](=O)[O-])c3)c2c1 ZINC000035164881 569676750 /nfs/dbraw/zinc/67/67/50/569676750.db2.gz ISPQUNODMSCWQD-VWLOTQADSA-N 0 1 497.507 4.906 40 30 JJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4ccccc4)[C@H]3c3ccc([N+](=O)[O-])cc3)c2c1 ZINC000035164874 569676805 /nfs/dbraw/zinc/67/68/05/569676805.db2.gz PIWAUEDLIAGTHS-RUZDIDTESA-N 0 1 497.507 4.906 40 30 JJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4ccc([N+](=O)[O-])cc4)[C@@H]3c3ccccc3)c2c1 ZINC000035165348 569677120 /nfs/dbraw/zinc/67/71/20/569677120.db2.gz WUAPJCHTOBVJRC-VWLOTQADSA-N 0 1 497.507 4.906 40 30 JJEBMN CO[C@H]1C[C@H]2/C=C(\C)C=CC=CC(=O)N[C@@H](c3ccccc3)C/C=C\CC[C@@H](O)CC(O)=C2C1=O ZINC000104223283 569843403 /nfs/dbraw/zinc/84/34/03/569843403.db2.gz PLQKHNPZPRTISL-UHFMZYPUSA-N 0 1 477.601 4.810 40 30 JJEBMN CO[C@H]1C[C@H]2/C=C(\C)C=CC=CC(=O)N[C@@H](c3ccccc3)C/C=C\CC[C@@H](O)CC(=O)C2C1=O ZINC000104223283 569843405 /nfs/dbraw/zinc/84/34/05/569843405.db2.gz PLQKHNPZPRTISL-UHFMZYPUSA-N 0 1 477.601 4.810 40 30 JJEBMN Cc1cc(-c2ccc(C=N[N-]c3nc(Nc4ccccc4)nc(N4CCCC4)n3)o2)ccc1[N+](=O)[O-] ZINC000408728208 570028505 /nfs/dbraw/zinc/02/85/05/570028505.db2.gz WRMLGTNQGXQLKP-WGOQTCKBSA-N 0 1 484.520 4.560 40 30 JJEBMN COc1cc([N+](=O)[O-])cc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)c1O ZINC000408766419 570037976 /nfs/dbraw/zinc/03/79/76/570037976.db2.gz QHIMOJZEWHVQHZ-CHHVJCJISA-N 0 1 478.324 4.580 40 30 JJEBMN C=CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=S)N(c2ccc(C)c(Cl)c2)C1=O ZINC000408808399 570048305 /nfs/dbraw/zinc/04/83/05/570048305.db2.gz GEUJZZYKGXDFIW-MHWRWJLKSA-N 0 1 491.794 4.807 40 30 JJEBMN COc1cc(C=Nn2c(=O)c(C)n[nH]c2=S)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000408813214 570049643 /nfs/dbraw/zinc/04/96/43/570049643.db2.gz OSURYGDONLAXDY-LIMNOBDPSA-N 0 1 485.780 4.665 40 30 JJEBMN Cc1ccc(C2N=NC(=S)N2N=Cc2cc(Br)cc(Br)c2O)cc1 ZINC000253617018 570105144 /nfs/dbraw/zinc/10/51/44/570105144.db2.gz XMZOCJBWSVTTFN-UHFFFAOYSA-N 0 1 468.174 4.655 40 30 JJEBMN COc1cc(C2C3=C(CCCC3=O)N(Cc3ccccc3)C3=C2C(=O)CCC3)cc([N+](=O)[O-])c1O ZINC000409033260 570106116 /nfs/dbraw/zinc/10/61/16/570106116.db2.gz KLZHPWVMBSKFCI-UHFFFAOYSA-N 0 1 474.513 4.923 40 30 JJEBMN C#CCOc1cc(Br)c(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC ZINC000409098498 570127646 /nfs/dbraw/zinc/12/76/46/570127646.db2.gz QNDLAHFRRJHUQP-AUEPDCJTSA-N 0 1 472.217 4.843 40 30 JJEBMN CCOc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1O ZINC000409291757 570194233 /nfs/dbraw/zinc/19/42/33/570194233.db2.gz YMXXSIZNXCYMQB-UHFFFAOYSA-N 0 1 498.417 4.977 40 30 JJEBMN CCOc1cc(C=NNc2ccc(C(F)(F)F)cn2)ccc1OCc1ccc(C(=O)OC)o1 ZINC000012609580 195053549 /nfs/dbraw/zinc/05/35/49/195053549.db2.gz YFXKAIIABIXAKL-LUOAPIJWSA-N 0 1 463.412 4.904 40 30 JJEBMN CC(N=Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1[N+](=O)[O-])c1ccc2c(c1)OCO2 ZINC000012649651 195075207 /nfs/dbraw/zinc/07/52/07/195075207.db2.gz DREZQYXDICCTGI-YDZHTSKRSA-N 0 1 488.909 4.614 40 30 JJEBMN CCOc1ccc(CN=Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[N+](=O)[O-])cc1 ZINC000012652265 195076511 /nfs/dbraw/zinc/07/65/11/195076511.db2.gz WMGDNBFSNRTCFP-OEAKJJBVSA-N 0 1 474.926 4.894 40 30 JJEBMN C[C@H]1C[C@H](C)CN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000102703417 130248784 /nfs/dbraw/zinc/24/87/84/130248784.db2.gz AHVKCAGDQPGHOF-QYWGDWMGSA-N 0 1 454.983 4.804 40 30 JJEBMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(OC)cc2OC)cc1 ZINC000006239710 523563149 /nfs/dbraw/zinc/56/31/49/523563149.db2.gz XYLGFJPZCQQLHZ-RUZDIDTESA-N 0 1 473.525 4.533 40 30 JJEBMN COc1ccc(Oc2ccc(NC=C3C(=O)NC(=S)N(c4ccc(C)cc4)C3=O)cc2)cc1 ZINC000016292805 524992284 /nfs/dbraw/zinc/99/22/84/524992284.db2.gz ZXSMMYSYMNQZDZ-XPUNOZPZSA-N 0 1 459.527 4.562 40 30 JJEBMN COc1ccc(CCN2C(=O)C(=O)C(C(=O)c3ccc(F)cc3)[C@H]2c2cccs2)cc1OC ZINC000001104767 553908427 /nfs/dbraw/zinc/90/84/27/553908427.db2.gz ADGFCHSXNVTBPE-JOCHJYFZSA-N 0 1 467.518 4.725 40 30 JJEBMN CC1=Nc2ccccc2[N-]C(=NC(=O)CN2CC[NH+](CCc3ccccc3)CC2)[C@@H]1c1ccc(F)cc1 ZINC000023352602 556048213 /nfs/dbraw/zinc/04/82/13/556048213.db2.gz NENJLVZBJBUVJM-LJAQVGFWSA-N 0 1 497.618 4.913 40 30 JJEBMN COc1ccc(C(=O)C2C(=O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000035147515 569676092 /nfs/dbraw/zinc/67/60/92/569676092.db2.gz OZDZICVOARSEIM-VWLOTQADSA-N 0 1 497.507 4.906 40 30 JJEBMN COc1ccc([C@@H]2C(C(=O)Cc3ccccc3)C(=O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 ZINC000035164257 569676550 /nfs/dbraw/zinc/67/65/50/569676550.db2.gz SGGKZWMMCOULJY-MUUNZHRXSA-N 0 1 496.563 4.935 40 30 JJEBMN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@H]2c2ccc(O)cc2)cc1 ZINC000035165344 569677151 /nfs/dbraw/zinc/67/71/51/569677151.db2.gz GDTWYSROFDCAMQ-SANMLTNESA-N 0 1 498.535 4.712 40 30 JJEBMN COc1ccc(S(=O)(=O)N=C2CC(=Nc3ccc(Cl)cc3)C(=O)c3ccccc32)cc1 ZINC000102629355 569814700 /nfs/dbraw/zinc/81/47/00/569814700.db2.gz RKYZRZDXTJCJRF-QLYXXIJNSA-N 0 1 452.919 4.719 40 30 JJEBMN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCOC(C)C)cc1OC ZINC000170412031 569872749 /nfs/dbraw/zinc/87/27/49/569872749.db2.gz DLYHXVJPARIONR-QFIPXVFZSA-N 0 1 473.953 4.751 40 30 JJEBMN 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N#CCOc1c(Cl)cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1Cl ZINC000059136061 195391031 /nfs/dbraw/zinc/39/10/31/195391031.db2.gz WUJXBTSEEMEOSW-YRNVUSSQSA-N 0 1 450.278 4.706 40 30 JJEBMN C[C@H]1C[C@H](C)CN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000002368881 554169105 /nfs/dbraw/zinc/16/91/05/554169105.db2.gz AHVKCAGDQPGHOF-CKJXQJPGSA-N 0 1 454.983 4.804 40 30 JJEBMN Oc1c(Br)cc(Br)cc1/C=N/NC(=S)NC12CC3CC(CC(C3)C1)C2 ZINC000005030448 554485721 /nfs/dbraw/zinc/48/57/21/554485721.db2.gz NRRLBBFAIXNONM-ZVBGSRNCSA-N 0 1 487.261 4.684 40 30 JJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4ccc(F)cc4)[C@H]3c3cccnc3)c2c1 ZINC000015920444 556068758 /nfs/dbraw/zinc/06/87/58/556068758.db2.gz QWZNQSUCRHTKKR-XMMPIXPASA-N 0 1 471.488 4.532 40 30 JJEBMN O=C(C1=C(O)C(=O)N(c2cccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1 ZINC000017888733 556269990 /nfs/dbraw/zinc/26/99/90/556269990.db2.gz QIKOHEYVCVDHPM-LJQANCHMSA-N 0 1 480.274 4.535 40 30 JJEBMN C=C1[C@H](C=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)C(C)=NN1c1ccccc1 ZINC000032109630 556419483 /nfs/dbraw/zinc/41/94/83/556419483.db2.gz HUPSWNRAMWTQJI-LSCADSNKSA-N 0 1 481.375 4.990 40 30 JJEBMN COc1ccc(CCN2C(=O)C(=O)C(C(=O)c3ccc(F)cc3)[C@H]2c2ccccc2F)cc1OC ZINC000035163908 569676261 /nfs/dbraw/zinc/67/62/61/569676261.db2.gz GAEXQMOTYWCWMJ-XMMPIXPASA-N 0 1 479.479 4.803 40 30 JJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4cccc(OC)c4)[C@H]3c3cccc(O)c3)c2c1 ZINC000035163995 569676418 /nfs/dbraw/zinc/67/64/18/569676418.db2.gz LXKLPQFMLXZQCL-AREMUKBSSA-N 0 1 498.535 4.712 40 30 JJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4ccccc4)[C@@H]3c3ccc(O)c(OC)c3)c2c1 ZINC000035164932 569676748 /nfs/dbraw/zinc/67/67/48/569676748.db2.gz XOHKBRXDDVSNIC-SANMLTNESA-N 0 1 498.535 4.712 40 30 JJEBMN C=CCN1CC[C@]23c4c5c(OC(=O)CCCCCCCCC)ccc4C[C@H]1[C@]2(O)CCC(=O)[C@@H]3O5 ZINC000102998688 569831265 /nfs/dbraw/zinc/83/12/65/569831265.db2.gz MZAYMHMGOUESCQ-JXHHNEAKSA-N 0 1 481.633 4.642 40 30 JJEBMN CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCCc5cnc[nH]5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118918236 569863303 /nfs/dbraw/zinc/86/33/03/569863303.db2.gz QNQACIGXQHKRNE-CGXMCACTSA-N 0 1 480.653 4.609 40 30 JJEBMN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCOC(C)C)cc1OC ZINC000170412030 569872743 /nfs/dbraw/zinc/87/27/43/569872743.db2.gz DLYHXVJPARIONR-JOCHJYFZSA-N 0 1 473.953 4.751 40 30 JJEBMN CC(C)OCCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1cccc(Br)c1 ZINC000408702643 570022616 /nfs/dbraw/zinc/02/26/16/570022616.db2.gz MTAZGLRVEFXEOM-HXUWFJFHSA-N 0 1 458.352 4.843 40 30 JJEBMN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(Cl)cc1Cl ZINC000408740853 570032063 /nfs/dbraw/zinc/03/20/63/570032063.db2.gz IPQZKTWAOUZLFH-UKWOGYLFSA-N 0 1 471.163 4.522 40 30 JJEBMN CC(C)(C)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000408742388 570032675 /nfs/dbraw/zinc/03/26/75/570032675.db2.gz QVONXKVORLYSRM-UXHMZNKVSA-N 0 1 458.381 4.513 40 30 JJEBMN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(Cl)c(Cl)c1 ZINC000408742733 570032739 /nfs/dbraw/zinc/03/27/39/570032739.db2.gz SJUAXQDVTMWYEW-UKWOGYLFSA-N 0 1 471.163 4.522 40 30 JJEBMN C#CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1CC=C ZINC000408860154 570057154 /nfs/dbraw/zinc/05/71/54/570057154.db2.gz YKBXCIBLPHHYEL-DTQAZKPQSA-N 0 1 471.365 4.565 40 30 JJEBMN COc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O ZINC000409032600 570106068 /nfs/dbraw/zinc/10/60/68/570106068.db2.gz JJLBKMXPPKIOJK-UHFFFAOYSA-N 0 1 454.523 4.624 40 30 JJEBMN COc1cc(C2C3=C(CCCC3=O)N(CCc3ccccc3)C3=C2C(=O)CCC3)cc([N+](=O)[O-])c1O ZINC000409036146 570106585 /nfs/dbraw/zinc/10/65/85/570106585.db2.gz LAEYGDKCIBQRCK-UHFFFAOYSA-N 0 1 488.540 4.965 40 30 JJEBMN CCOc1cc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Cl)c1OCC(=O)OC ZINC000409090066 570124483 /nfs/dbraw/zinc/12/44/83/570124483.db2.gz QEJYZLWJVRKCHQ-PGGKNCGUSA-N 0 1 475.807 4.664 40 30 JJEBMN CCOC(=O)COc1c(Cl)cc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC ZINC000409099153 570127721 /nfs/dbraw/zinc/12/77/21/570127721.db2.gz QPYVYBRZVGDZNY-PGGKNCGUSA-N 0 1 475.807 4.664 40 30 JJEBMN CCOC(=O)COc1c(Cl)cc(CN=Nc2ccc(C(F)(F)F)cn2)cc1Br ZINC000409100063 570128019 /nfs/dbraw/zinc/12/80/19/570128019.db2.gz PNMGKKCJEWKFKB-HCBMXOAHSA-N 0 1 480.668 4.904 40 30 JJEBMN COC(=O)c1ccc(/N=C/c2cc(Br)cc(I)c2O)c(C)c1 ZINC000409102786 570128970 /nfs/dbraw/zinc/12/89/70/570128970.db2.gz UBBRNGLOXQYDRG-UFWORHAWSA-N 0 1 474.092 4.605 40 30 JJEBMN C#CCOc1ccc(CC2S/C(=N/c3ccc(OCC)cc3)N(CC)C2=O)cc1OCC ZINC000409144672 570146194 /nfs/dbraw/zinc/14/61/94/570146194.db2.gz ZNAUCEZGHRZNIM-LEMNQXRHSA-N 0 1 452.576 4.690 40 30 JJEBMN Cc1ccc(N2C(=O)C(=CNc3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)C(=O)NC2=S)cc1 ZINC000016292807 524929122 /nfs/dbraw/zinc/92/91/22/524929122.db2.gz KVOFPIGQAABVDO-LPGPRXSPSA-N 0 1 490.566 4.821 40 30 JJEBMN Cc1cc(=O)oc2c3c(ccc12)O/C(=C\c1cc(Br)cc(Br)c1O)C3=O ZINC000015218102 526146925 /nfs/dbraw/zinc/14/69/25/526146925.db2.gz KMUQECWYPPWRDI-NSIKDUERSA-N 0 1 478.092 4.948 40 30 JJEBMN CN1C(=O)NC(=O)C(=C2C=C(c3ccccc3)C(C#N)(c3ccccc3)C(c3ccccc3)=C2)C1=O ZINC000001591143 553979836 /nfs/dbraw/zinc/97/98/36/553979836.db2.gz GEWYZVKFCXTYSZ-UHFFFAOYSA-N 0 1 471.516 4.634 40 30 JJEBMN N#Cc1cccc(NC(=O)N2Cc3[nH]cnc3C[C@H]2c2nc(-c3ccc4ccccc4c3)no2)c1 ZINC000015675950 555935411 /nfs/dbraw/zinc/93/54/11/555935411.db2.gz IFOCHSBNFBUVGU-QHCPKHFHSA-N 0 1 461.485 4.816 40 30 biogenic,in-vitro JJEBMN CC1=Nc2ccccc2[N-]C(=NC(=O)CN2CC[NH+](CCc3ccccc3)CC2)[C@@H]1c1ccccc1 ZINC000023352598 556048081 /nfs/dbraw/zinc/04/80/81/556048081.db2.gz HWMIFMCZYWDOFK-LJAQVGFWSA-N 0 1 479.628 4.774 40 30 JJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4ccc(C)cc4)[C@H]3c3ccccn3)c2c1 ZINC000015920438 556068813 /nfs/dbraw/zinc/06/88/13/556068813.db2.gz ZUCLBGCNQTVHNZ-RUZDIDTESA-N 0 1 467.525 4.701 40 30 JJEBMN CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@H]2c2ccccn2)cc1 ZINC000015920464 556069100 /nfs/dbraw/zinc/06/91/00/556069100.db2.gz YJKXIDCCMQXQMS-SANMLTNESA-N 0 1 497.551 4.791 40 30 JJEBMN COc1cccc([C@H]2C(C(=O)C=Cc3ccccc3)C(=O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1 ZINC000035147221 569675895 /nfs/dbraw/zinc/67/58/95/569675895.db2.gz YXZIJWRFLUVGTQ-SKZDWMOJSA-N 0 1 499.563 4.933 40 30 JJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)Cc4ccccc4)[C@H]3c3ccc(O)cc3)c2c1 ZINC000035164353 569676578 /nfs/dbraw/zinc/67/65/78/569676578.db2.gz HNBCGHYTFGPSHL-HHHXNRCGSA-N 0 1 482.536 4.632 40 30 JJEBMN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@@H]2c2ccc(O)cc2)cc1 ZINC000035165342 569677137 /nfs/dbraw/zinc/67/71/37/569677137.db2.gz GDTWYSROFDCAMQ-AREMUKBSSA-N 0 1 498.535 4.712 40 30 JJEBMN Cc1ccc(NC(=O)C(=O)[C@H](C(=O)C=Cc2ccccc2)[C@H]2OC(=O)c3ccccc32)c(C)c1 ZINC000102984567 569830478 /nfs/dbraw/zinc/83/04/78/569830478.db2.gz YHYNNFTUUWTGOF-XNDYEZDFSA-N 0 1 453.494 4.621 40 30 JJEBMN CO[C@H]1C[C@H]2/C=C(\C)C=CC=CC(=O)N[C@@H](c3ccccc3)C/C=C/CC[C@@H](O)CC(O)=C2C1=O ZINC000104223295 569843334 /nfs/dbraw/zinc/84/33/34/569843334.db2.gz PLQKHNPZPRTISL-QPZBKRECSA-N 0 1 477.601 4.810 40 30 JJEBMN CO[C@H]1C[C@H]2/C=C(\C)C=CC=CC(=O)N[C@@H](c3ccccc3)C/C=C/CC[C@@H](O)CC(=O)C2C1=O ZINC000104223295 569843335 /nfs/dbraw/zinc/84/33/35/569843335.db2.gz PLQKHNPZPRTISL-QPZBKRECSA-N 0 1 477.601 4.810 40 30 JJEBMN CC(C)OCCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1 ZINC000408702712 570022737 /nfs/dbraw/zinc/02/27/37/570022737.db2.gz PCMCOCAXIPIEKO-FQEVSTJZSA-N 0 1 458.352 4.843 40 30 JJEBMN COc1ccccc1N=C1NC(=O)/C(=C/c2cc(Br)cc(Br)c2O)S1 ZINC000408721806 570027214 /nfs/dbraw/zinc/02/72/14/570027214.db2.gz ZDCDTEHTLLOSHJ-AUWJEWJLSA-N 0 1 484.169 4.817 40 30 JJEBMN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(Cl)c(Cl)c1 ZINC000408742731 570032678 /nfs/dbraw/zinc/03/26/78/570032678.db2.gz SJUAXQDVTMWYEW-CGYLCNSDSA-N 0 1 471.163 4.522 40 30 JJEBMN CC(C)(C)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000408742387 570032718 /nfs/dbraw/zinc/03/27/18/570032718.db2.gz QVONXKVORLYSRM-FZJZADEZSA-N 0 1 458.381 4.513 40 30 JJEBMN C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4cccc(F)c4)C3=O)c2C)cc1 ZINC000409024707 570104011 /nfs/dbraw/zinc/10/40/11/570104011.db2.gz UYDZUHYXIAPLQY-OEAKJJBVSA-N 0 1 475.545 4.629 40 30 JJEBMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3C)C2=O)cc(OCC)c1OC ZINC000409067989 570117174 /nfs/dbraw/zinc/11/71/74/570117174.db2.gz SAFNJJWYSQCGBC-SFQUDFHCSA-N 0 1 470.978 4.616 40 30 JJEBMN CCOC(=O)COc1cc(Br)c(CN=Nc2ccc(C(F)(F)F)cn2)cc1OCC ZINC000409070613 570118127 /nfs/dbraw/zinc/11/81/27/570118127.db2.gz CSRVHXOYZOYNJH-YCPBAFNGSA-N 0 1 490.276 4.650 40 30 JJEBMN CCOc1c(I)cc(CN=Nc2ccc(C(F)(F)F)cn2)cc1OC ZINC000409096643 570126947 /nfs/dbraw/zinc/12/69/47/570126947.db2.gz GHUJEIMPFLFVOJ-UYOCIXKTSA-N 0 1 465.213 4.558 40 30 JJEBMN COC(=O)c1ccc(C)c(/N=C/c2cc(Br)cc(I)c2O)c1 ZINC000409107151 570130686 /nfs/dbraw/zinc/13/06/86/570130686.db2.gz VHYGGBIYZWKPBI-UFWORHAWSA-N 0 1 474.092 4.605 40 30 JJEBMN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)C[NH+]3CCC(C(=O)[O-])(c4ccccc4)CC3)sc2C1 ZINC000408549353 570194647 /nfs/dbraw/zinc/19/46/47/570194647.db2.gz YALPEUQGEPINQK-IBGZPJMESA-N 0 1 479.646 4.828 40 30 JJEBMN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nc(-c4ccccn4)n[nH]3)sc2C1 ZINC000408580171 570206598 /nfs/dbraw/zinc/20/65/98/570206598.db2.gz AXBOBNPAXQKYMI-CYBMUJFWSA-N 0 1 452.609 4.682 40 30 JJEBMN CCOC(=O)c1ccc(/N=C/c2cc(Br)cc(I)c2O)cc1 ZINC000001021322 194004405 /nfs/dbraw/zinc/00/44/05/194004405.db2.gz IDCVLKJMSFZZPO-DJKKODMXSA-N 0 1 474.092 4.687 40 30 JJEBMN C=CCOc1c(Cl)cc(/C=C2/SC(=S)N(NC(=O)c3cccs3)C2=O)cc1OCC ZINC000003766116 519003483 /nfs/dbraw/zinc/00/34/83/519003483.db2.gz VAZNPNBFWDZNFB-LFIBNONCSA-N 0 1 481.020 4.911 40 30 JJEBMN O=S(=O)(N/N=C\c1ccc(I)cc1)c1cc(Cl)c(Cl)cc1Cl ZINC000031669901 527203297 /nfs/dbraw/zinc/20/32/97/527203297.db2.gz HXGOGNOSGAWMCJ-WSVATBPTSA-N 0 1 489.549 4.564 40 30 JJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4ccc(C)cc4)[C@@H]3c3ccccn3)c2c1 ZINC000015920437 556068678 /nfs/dbraw/zinc/06/86/78/556068678.db2.gz ZUCLBGCNQTVHNZ-VWLOTQADSA-N 0 1 467.525 4.701 40 30 JJEBMN O=C1c2cccc3cccc(c32)C(=O)N1/N=C/c1cc(Br)cc(Br)c1O ZINC000059503000 569606206 /nfs/dbraw/zinc/60/62/06/569606206.db2.gz WIQYSFRLFWDPAU-LSFURLLWSA-N 0 1 474.108 4.701 40 30 JJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4cccc(OC)c4)[C@@H]3c3ccc(O)cc3)c2c1 ZINC000035164001 569676454 /nfs/dbraw/zinc/67/64/54/569676454.db2.gz BBXCQOGWSKYGRT-SANMLTNESA-N 0 1 498.535 4.712 40 30 JJEBMN COc1ccc2[nH]cc(CCN3C(=O)C(=O)C(C(=O)c4ccccc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)c2c1 ZINC000035164876 569676848 /nfs/dbraw/zinc/67/68/48/569676848.db2.gz PIWAUEDLIAGTHS-VWLOTQADSA-N 0 1 497.507 4.906 40 30 JJEBMN CCOc1cc([N+](=O)[O-])cc(/C=N/c2c(Br)cc(O)cc2Br)c1[O-] ZINC000038162405 569799571 /nfs/dbraw/zinc/79/95/71/569799571.db2.gz MDHDCEZTZFDDCV-CNHKJKLMSA-N 0 1 460.078 4.680 40 30 JJEBMN Cc1ccc(NC(=O)C(=O)[C@H](C(=O)C=Cc2ccccc2)[C@H]2OC(=O)c3ccccc32)c(C)c1 ZINC000104293874 569844913 /nfs/dbraw/zinc/84/49/13/569844913.db2.gz YHYNNFTUUWTGOF-SRVFIASISA-N 0 1 453.494 4.621 40 30 JJEBMN CC(C)OCCCN1C(=O)C(=O)C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccccc1 ZINC000170233605 569872778 /nfs/dbraw/zinc/87/27/78/569872778.db2.gz QCUQNCDEYXTGMQ-HXUWFJFHSA-N 0 1 458.352 4.843 40 30 JJEBMN C=CCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)s1 ZINC000225796452 570022095 /nfs/dbraw/zinc/02/20/95/570022095.db2.gz QAUHYSQSZZFPAQ-UHFFFAOYSA-N 0 1 481.024 4.831 40 30 JJEBMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 ZINC000408740130 570031747 /nfs/dbraw/zinc/03/17/47/570031747.db2.gz IPYRXFAMYDDOKG-LSCMLXDISA-N 0 1 476.539 4.512 40 30 JJEBMN N#Cc1ccccc1COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408742658 570032720 /nfs/dbraw/zinc/03/27/20/570032720.db2.gz RVCRYLXQOGZGRY-LPYMAVHISA-N 0 1 473.941 4.622 40 30 JJEBMN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(-c2ccccc2)cc1 ZINC000408743129 570032848 /nfs/dbraw/zinc/03/28/48/570032848.db2.gz UUQLKOYKTNKBKD-UMFTVLFGSA-N 0 1 478.371 4.883 40 30 JJEBMN O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)C1=CNc1cccc(Cl)c1Cl ZINC000408743124 570032868 /nfs/dbraw/zinc/03/28/68/570032868.db2.gz UUJRBFZNVQKLDW-SJGMLKTKSA-N 0 1 471.163 4.522 40 30 JJEBMN Cc1ccc(N2C(=O)/C(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)C(=O)NC2=S)cc1 ZINC000408809548 570048701 /nfs/dbraw/zinc/04/87/01/570048701.db2.gz HAOOMWSNAXCCPR-ZVHZXABRSA-N 0 1 476.561 4.701 40 30 JJEBMN COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(OC)c(O)c([N+](=O)[O-])c2)C2=C1CC(C)(C)CC2=O ZINC000409031366 570105797 /nfs/dbraw/zinc/10/57/97/570105797.db2.gz AFJFVNBOHODTQN-UHFFFAOYSA-N 0 1 498.576 4.641 40 30 JJEBMN COc1cccc(C=NNc2ccc(C(F)(F)F)cn2)c1OCC(=O)Nc1ccc(F)cc1 ZINC000409089942 570124475 /nfs/dbraw/zinc/12/44/75/570124475.db2.gz PHLGDBBIVKDNEK-IPBVOBEMSA-N 0 1 462.403 4.712 40 30 JJEBMN COC(=O)COc1c(Cl)cc(CN=Nc2ccc(C(F)(F)F)cn2)cc1Br ZINC000409103185 570129217 /nfs/dbraw/zinc/12/92/17/570129217.db2.gz XIRKNSHMRCVVJA-TXNBCWFRSA-N 0 1 466.641 4.514 40 30 JJEBMN C#CCOc1c(Cl)cc(CC2S/C(=N/c3ccc(OCC)cc3)N(CC)C2=O)cc1OC ZINC000409142846 570145389 /nfs/dbraw/zinc/14/53/89/570145389.db2.gz GIZCGNYYUFSPKG-LRJXLTTPSA-N 0 1 472.994 4.953 40 30 JJEBMN C=CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(Cc2ccc(OCCC)c(OCC)c2)C1=O ZINC000409196356 570163727 /nfs/dbraw/zinc/16/37/27/570163727.db2.gz ZLMLVVWUCBUIAQ-HMMYKYKNSA-N 0 1 498.963 4.754 40 30 JJEBMN C=CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2)c1 ZINC000408547308 570193706 /nfs/dbraw/zinc/19/37/06/570193706.db2.gz YQSGZRQPMGTQSA-UHFFFAOYSA-N 0 1 483.977 4.617 40 30 JJEBMN