smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c(Cl)cccc1/N=C1\c2ccccc2N(C[NH+]2CCC(Cc3ccccc3)CC2)C1=O ZINC000015222959 525750473 /nfs/dbraw/zinc/75/04/73/525750473.db2.gz VHOMIEVAJFFHFG-KDJFERLWSA-N 1 2 458.005 6.028 40 30 JKEBLO Oc1c(Br)cc(Cc2ccccc2)cc1/C=N/c1ccc(C[NH+]2CCOCC2)cc1 ZINC000016480926 526323843 /nfs/dbraw/zinc/32/38/43/526323843.db2.gz GCGXALQOBBLFAA-WPWMEQJKSA-N 1 2 465.391 5.328 40 30 JKEBLO Cc1ccc(C)c(/N=C2/Sc3nc4cc(C)c(C)cc4cc3CN2CC[NH+]2CCOCC2)c1 ZINC000013562185 555496152 /nfs/dbraw/zinc/49/61/52/555496152.db2.gz SBBMZTOJZBORIR-ORIPQNMZSA-N 1 2 460.647 5.396 40 30 JKEBLO CCc1ccc(/N=C2/Sc3nc4cc(C)cc(C)c4cc3CN2CC[NH+]2CCOCC2)cc1 ZINC000013562169 555496181 /nfs/dbraw/zinc/49/61/81/555496181.db2.gz MPJBNIAOBDELDJ-BYYHNAKLSA-N 1 2 460.647 5.342 40 30 JKEBLO COc1ccc(CCN2Cc3cc4cc(C)c(C)cc4nc3S/C2=[NH+]/C[C@H]2CCCO2)cc1OC ZINC000013562189 555496230 /nfs/dbraw/zinc/49/62/30/555496230.db2.gz KKJUITYKCMEZAD-IFQZSBTPSA-N 1 2 491.657 5.554 40 30 JKEBLO Cc1cc2cc3c(nc2cc1C)S/C(=[NH+]/C[C@@H]1CCCO1)N(Cc1ccc2c(c1)OCO2)C3 ZINC000013562194 555496250 /nfs/dbraw/zinc/49/62/50/555496250.db2.gz BSTKHKMPCOSFCX-ZPKNHPDFSA-N 1 2 461.587 5.223 40 30 JKEBLO CCCC[N@H+]1C/C(=C\c2ccc(Br)cc2)C(=O)/C(=C\c2ccc(Br)cc2)C1 ZINC000017126723 556220946 /nfs/dbraw/zinc/22/09/46/556220946.db2.gz GKKJKAMKDCHOIM-LRVMPXQBSA-N 1 2 489.251 6.363 40 30 JKEBLO CCCC[N@@H+]1C/C(=C\c2ccc(Br)cc2)C(=O)/C(=C\c2ccc(Br)cc2)C1 ZINC000017126723 556220950 /nfs/dbraw/zinc/22/09/50/556220950.db2.gz GKKJKAMKDCHOIM-LRVMPXQBSA-N 1 2 489.251 6.363 40 30 JKEBLO CCCC[NH+]1C/C(=C/c2ccc(Br)cc2)C(=O)/C(=C\c2ccc(Br)cc2)C1 ZINC000017126726 556220957 /nfs/dbraw/zinc/22/09/57/556220957.db2.gz GKKJKAMKDCHOIM-AXPXABNXSA-N 1 2 489.251 6.363 40 30 JKEBLO COc1ccc(C(N=Nc2ccccc2)=C([NH2+]Nc2ccccc2)c2ccc(OC)cc2)cc1 ZINC000017288577 556251377 /nfs/dbraw/zinc/25/13/77/556251377.db2.gz OOLDGFBZCQRYGL-GYNJYFOTSA-N 1 2 450.542 6.036 40 30 JKEBLO C=CCc1cccc(C2N(Cc3ccccc3OC)CCC[N@@H+]2Cc2ccccc2OC)c1O ZINC000019326096 556341818 /nfs/dbraw/zinc/34/18/18/556341818.db2.gz HEZGUTATCZEQCE-UHFFFAOYSA-N 1 2 458.602 5.545 40 30 JKEBLO C=CCc1cccc(C2N(Cc3ccccc3OC)CCC[N@H+]2Cc2ccccc2OC)c1O ZINC000019326096 556341820 /nfs/dbraw/zinc/34/18/20/556341820.db2.gz HEZGUTATCZEQCE-UHFFFAOYSA-N 1 2 458.602 5.545 40 30 JKEBLO C[C@H]1CCc2c(C#N)c(NC(=O)CSc3[nH+]cnc4c3cnn4-c3ccccc3Cl)sc2C1 ZINC000008677216 562950631 /nfs/dbraw/zinc/95/06/31/562950631.db2.gz ZAISXQJNQZTCJU-ZDUSSCGKSA-N 1 2 495.033 5.258 40 30 JKEBLO Cc1cc(/C=C2\S/C(=N\c3cccc(Cl)c3Cl)NC2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000059566850 569606864 /nfs/dbraw/zinc/60/68/64/569606864.db2.gz COCNGNXOXYYQAN-BKUYFWCQSA-N 1 2 485.440 6.359 40 30 JKEBLO Brc1ccc(N=NC(=NNc2ccccc2)c2ccc(C=[NH+]Nc3ccccc3)cc2)cc1 ZINC000104079481 569840442 /nfs/dbraw/zinc/84/04/42/569840442.db2.gz AUADFXAHIJUUST-ZWEZHRGVSA-N 1 2 497.400 7.453 40 30 JKEBLO Brc1ccc(NN=C(N=Nc2ccccc2)c2ccc(C=[NH+]Nc3ccccc3)cc2)cc1 ZINC000104079481 569840444 /nfs/dbraw/zinc/84/04/44/569840444.db2.gz AUADFXAHIJUUST-ZWEZHRGVSA-N 1 2 497.400 7.453 40 30 JKEBLO Brc1ccc(N=NC(=NNc2ccccc2)c2ccc(C=[NH+]Nc3ccccc3)cc2)cc1 ZINC000104079478 569840465 /nfs/dbraw/zinc/84/04/65/569840465.db2.gz AUADFXAHIJUUST-OTBIZUPHSA-N 1 2 497.400 7.453 40 30 JKEBLO Brc1ccc(NN=C(N=Nc2ccccc2)c2ccc(C=[NH+]Nc3ccccc3)cc2)cc1 ZINC000104079478 569840467 /nfs/dbraw/zinc/84/04/67/569840467.db2.gz AUADFXAHIJUUST-OTBIZUPHSA-N 1 2 497.400 7.453 40 30 JKEBLO C(C=CNc1ccc(N=Nc2ccccc2)cc1)=CC=[NH+]c1ccc(N=Nc2ccccc2)cc1 ZINC000104104224 569840872 /nfs/dbraw/zinc/84/08/72/569840872.db2.gz AHKNGFDHCPDDJO-DTLWESOOSA-N 1 2 456.553 9.402 40 30 JKEBLO COc1ccc(C(N=Nc2ccccc2)=C([NH2+]Nc2ccccc2)c2ccc(OC)cc2)cc1 ZINC000104344770 569845155 /nfs/dbraw/zinc/84/51/55/569845155.db2.gz OOLDGFBZCQRYGL-YDWWYXFJSA-N 1 2 450.542 6.036 40 30 JKEBLO c1ccc(/[NH+]=C2/C=CC3=N[C@@]45CCCC[C@H]4[C@@H](c4ccccc4)C=C(c4ccccc4)N5C3=C2)cc1 ZINC000105314977 569852779 /nfs/dbraw/zinc/85/27/79/569852779.db2.gz ORCOQVONIHTFKF-AWRDUMGRSA-N 1 2 467.616 7.694 40 30 JKEBLO Cc1cc(/C=C2\SC(=Nc3cccc(Cl)c3)NC2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000408742621 570032711 /nfs/dbraw/zinc/03/27/11/570032711.db2.gz WXBQJYLUHMAOOO-XKZIYDEJSA-N 1 2 450.995 5.705 40 30 JKEBLO C[NH+](C)c1ccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(C[C@@H]3CCCO3)C2=O)cc1 ZINC000408959593 570085276 /nfs/dbraw/zinc/08/52/76/570085276.db2.gz BPLKDYHUNXRAST-QQOWCGNFSA-N 1 2 472.614 5.326 40 30 JKEBLO CN1C(=O)/C(=C/c2cccn2-c2ccc([NH+](C)C)cc2)SC1=Nc1ccc2ccccc2c1 ZINC000408959646 570085338 /nfs/dbraw/zinc/08/53/38/570085338.db2.gz CNAYOKQXPKYRBK-SBEYKLCGSA-N 1 2 452.583 5.930 40 30 JKEBLO Cc1ccc(N[NH+]=C2C=CC(=O)C(C=Nc3ccc(O)c(-c4nc5ccccc5o4)c3)=C2)cc1C ZINC000257345399 570151941 /nfs/dbraw/zinc/15/19/41/570151941.db2.gz FLVFFZKLYUWZFA-JVHRWUPNSA-N 1 2 462.509 7.689 40 30 JKEBLO C=CCOc1ccc([C@@H]2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SCCCCCC)n[n+]32)cc1 ZINC000261363961 570168268 /nfs/dbraw/zinc/16/82/68/570168268.db2.gz ISZPNVKSKGOTEH-AREMUKBSSA-O 1 2 491.637 5.287 40 30 JKEBLO CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc([NH+](C)C)cc3)c2C)S/C1=N/c1ccc(F)cc1 ZINC000409239652 570181293 /nfs/dbraw/zinc/18/12/93/570181293.db2.gz HZHMJMFXSVWABY-AOFZEWBLSA-N 1 2 462.594 5.923 40 30 JKEBLO Cc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000409296376 570195454 /nfs/dbraw/zinc/19/54/54/570195454.db2.gz QUIZLRQHMYMOCR-UHFFFAOYSA-N 1 2 467.617 5.800 40 30 JKEBLO Cc1ccc2oc(-c3ccc(N=CC4=CC(=[NH+]Nc5ccccc5Cl)C=CC4=O)c(C)c3)nc2c1 ZINC000016348397 524086063 /nfs/dbraw/zinc/08/60/63/524086063.db2.gz PFSOZXNFXDKHJM-QYDKZEOXSA-N 1 2 480.955 8.637 40 30 JKEBLO Cc1ccc(/[NH+]=C(\c2ccccc2)N(c2ccccc2)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000033481533 525968531 /nfs/dbraw/zinc/96/85/31/525968531.db2.gz FCWWUWUKKNRYPN-CYYJNZCTSA-N 1 2 452.470 6.728 40 30 JKEBLO O=c1oc2ccccc2cc1-c1ccc(/[NH+]=C/C=C/c2ccc(Br)c([N+](=O)[O-])c2)cc1 ZINC000003139349 527499599 /nfs/dbraw/zinc/49/95/99/527499599.db2.gz LRRIGYVPZHLXHB-DWOGBDTMSA-N 1 2 475.298 6.546 40 30 JKEBLO COc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1C[NH+]1CCSCC1 ZINC000002807088 554357500 /nfs/dbraw/zinc/35/75/00/554357500.db2.gz XSQQSVRVJYVHNF-UHFFFAOYSA-N 1 2 495.685 5.644 40 30 JKEBLO CC(=CC(=O)Nc1ccc(Cc2ccc(Cl)cc2)cc1)[NH2+]Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004991215 554484693 /nfs/dbraw/zinc/48/46/93/554484693.db2.gz GAGMGSZYOZDWCO-YSMPRRRNSA-N 1 2 481.896 5.564 40 30 JKEBLO COC1=CC(=[NH+]Nc2cccc(Cl)c2)C=C(C=Nc2ccc(N3CCOCC3)cc2)C1=O ZINC000006136326 554508200 /nfs/dbraw/zinc/50/82/00/554508200.db2.gz DCMAGQFODURNLS-JLAZDCSASA-N 1 2 450.926 6.057 40 30 JKEBLO Cc1ccc(C)c(/N=C2/Sc3nc4c(ccc(C)c4C)cc3CN2CC[NH+]2CCOCC2)c1 ZINC000013562152 555496219 /nfs/dbraw/zinc/49/62/19/555496219.db2.gz LUVWBEFNEPFHQN-BYYHNAKLSA-N 1 2 460.647 5.396 40 30 JKEBLO COC(=O)c1ccc(COc2ccc(C=NNc3cc[nH+]c4cc(Cl)ccc34)cc2OC)cc1 ZINC000012571134 556073604 /nfs/dbraw/zinc/07/36/04/556073604.db2.gz NPSGXEKIKKENOA-WKULSOCRSA-N 1 2 475.932 5.708 40 30 JKEBLO CCCC[NH+]1C/C(=C\c2ccc(Br)cc2)C(=O)/C(=C/c2ccc(Br)cc2)C1 ZINC000027439691 556278455 /nfs/dbraw/zinc/27/84/55/556278455.db2.gz GKKJKAMKDCHOIM-IWGRKNQJSA-N 1 2 489.251 6.363 40 30 JKEBLO N#Cc1cccc(NC(=O)COc2nc(C[NH+]3CCCCC3)nc3scc(-c4cccs4)c32)c1 ZINC000028616788 556337163 /nfs/dbraw/zinc/33/71/63/556337163.db2.gz DDQDXOOSJMNEMM-UHFFFAOYSA-N 1 2 489.626 5.295 40 30 JKEBLO Cc1c(/[NH+]=C/c2cc([N+](=O)[O-])ccc2N2CCC(c3ccccc3)CC2)c(=O)n(C)n1-c1ccccc1 ZINC000059488649 569605608 /nfs/dbraw/zinc/60/56/08/569605608.db2.gz XXBDNPRFAWVBLV-TWKHWXDSSA-N 1 2 495.583 5.527 40 30 JKEBLO CN(C)c1ccc(/C=[NH+]\N2C(=S)SC(C)(C)[C@@H]2N(O)C(=O)Nc2ccc(Cl)cc2)cc1 ZINC000033782261 569634768 /nfs/dbraw/zinc/63/47/68/569634768.db2.gz VLBYFCRUNOPIOJ-QRAWFLTRSA-N 1 2 478.043 5.102 40 30 JKEBLO FC(F)(F)c1ccc(NC(=CC=[NH+]c2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)cc1 ZINC000100662068 569766234 /nfs/dbraw/zinc/76/62/34/569766234.db2.gz HMTZIDZHYMGKOJ-GPEUIORVSA-N 1 2 468.828 8.233 40 30 JKEBLO c1ccc(/[NH+]=C2\C=CC3=N[C@@]4(c5ccccc5)C[C@H](c5ccccc5)C=C(c5ccccc5)N4C3=C2)cc1 ZINC000100707916 569767370 /nfs/dbraw/zinc/76/73/70/569767370.db2.gz SXLNDPHCVCMBHL-YCKMARDXSA-N 1 2 489.622 8.051 40 30 JKEBLO O=C1C=C([NH2+]Nc2nc(-c3ccc(Cl)cc3)cs2)[C@@H](c2ccccc2)N1c1ccccc1 ZINC000104269440 569844444 /nfs/dbraw/zinc/84/44/44/569844444.db2.gz XEJJWWQGYOIGLR-DHHFVULLSA-N 1 2 458.974 6.410 40 30 JKEBLO CCOCCN1C(=O)/C(=C/c2cccn2-c2ccc([NH+](C)C)cc2)S/C1=N/c1ccccc1 ZINC000408929059 570079216 /nfs/dbraw/zinc/07/92/16/570079216.db2.gz PSSBNNPUUWTTMI-WZDJMGEGSA-N 1 2 460.603 5.184 40 30 JKEBLO COCCCN1C(=O)/C(=C/c2cc(C)n(-c3ccc([NH+](C)C)cc3)c2C)S/C1=N\c1ccccc1 ZINC000408936197 570081518 /nfs/dbraw/zinc/08/15/18/570081518.db2.gz OQNJTJNGYJAHGX-DSTPSKMHSA-N 1 2 488.657 5.801 40 30 JKEBLO CN1C(=O)/C(=C/c2cccn2-c2ccc([NH+](C)C)cc2)SC1=Nc1ccc2ncccc2c1 ZINC000408959645 570085255 /nfs/dbraw/zinc/08/52/55/570085255.db2.gz CLFQCZXBMUVPDX-AIMMPNMZSA-N 1 2 453.571 5.325 40 30 JKEBLO CN1C(=O)/C(=C/c2cccn2-c2ccc([NH+](C)C)cc2)SC1=Nc1ccc(Br)cc1 ZINC000408960644 570085741 /nfs/dbraw/zinc/08/57/41/570085741.db2.gz NKVUNGPEBGCSGK-XOLKAKTPSA-N 1 2 481.419 5.540 40 30 JKEBLO COCCCN1C(=O)/C(=C/c2cccn2-c2ccc([NH+](C)C)cc2)SC1=Nc1ccccc1 ZINC000408961078 570085861 /nfs/dbraw/zinc/08/58/61/570085861.db2.gz QWUUWVKEJPORDD-VDJURDQESA-N 1 2 460.603 5.184 40 30 JKEBLO O=C1/C(=C/c2ccc(N3CCCCC3)cc2)SC(=Nc2ccccc2)N1CCC[NH+]1CCOCC1 ZINC000408961420 570086008 /nfs/dbraw/zinc/08/60/08/570086008.db2.gz SSTZKYNACXUHEC-XJRKAXCFSA-N 1 2 490.673 5.003 40 30 JKEBLO C=C1[NH+]=C(SCc2ccccc2C#N)N[C@H](c2cccc(Cl)c2Cl)C1C(=O)OCC ZINC000408986423 570092516 /nfs/dbraw/zinc/09/25/16/570092516.db2.gz CGHBNGTVKXFMIL-HXUWFJFHSA-N 1 2 460.386 5.636 40 30 JKEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@H]2c1cccc(OC2CCCC2)c1 ZINC000261366207 570169433 /nfs/dbraw/zinc/16/94/33/570169433.db2.gz XZLLWLSQYYRHDJ-AREMUKBSSA-O 1 2 489.621 5.040 40 30 JKEBLO O=[N+]([O-])c1ccccc1NC(=S)N/[NH+]=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1 ZINC000012622792 195057809 /nfs/dbraw/zinc/05/78/09/195057809.db2.gz AJUQQLSOJFUABY-ZXVVBBHZSA-N 1 2 467.554 6.385 40 30 JKEBLO CCN(CC)c1ccc(C=[NH+]Nc2nc(C(Cl)(Cl)Cl)nc3ccc(C)cc32)cc1 ZINC000012524477 520883357 /nfs/dbraw/zinc/88/33/57/520883357.db2.gz IDGKSIQYHUMOAG-DHRITJCHSA-N 1 2 450.801 6.057 40 30 JKEBLO COc1ccc2[nH+]c(C=Cc3ccccc3)cc(NN=Cc3cc(Br)ccc3OC)c2c1 ZINC000016227749 525659021 /nfs/dbraw/zinc/65/90/21/525659021.db2.gz WWZSAZKUYPHZMW-KNHIBLDWSA-N 1 2 488.385 6.631 40 30 JKEBLO Cc1cc(C=NNc2ccc(I)cc2)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000009259270 526094871 /nfs/dbraw/zinc/09/48/71/526094871.db2.gz NAEHTPTUKROVNB-OEAKJJBVSA-N 1 2 458.347 5.211 40 30 JKEBLO Fc1ccc(C(=CC=[NH+]c2ccc(C(F)(F)F)cc2)Nc2ccc(C(F)(F)F)cc2)cc1 ZINC000016400088 526323089 /nfs/dbraw/zinc/32/30/89/526323089.db2.gz NRXODAOGERLGLD-VBHBRTPISA-N 1 2 452.373 7.719 40 30 JKEBLO Clc1ccc(C(=CC=[NH+]c2ccc(Br)cc2)Nc2ccc(Br)cc2)cc1 ZINC000016400086 526938884 /nfs/dbraw/zinc/93/88/84/526938884.db2.gz UUINMNKSFJBDOB-BPODSWHHSA-N 1 2 490.626 7.721 40 30 JKEBLO CCc1ccc(/N=C2/Sc3nc4c(ccc(C)c4C)cc3CN2CC[NH+]2CCOCC2)cc1 ZINC000013562155 555496177 /nfs/dbraw/zinc/49/61/77/555496177.db2.gz SNCXBUIELUTKLA-BYYHNAKLSA-N 1 2 460.647 5.342 40 30 JKEBLO N#Cc1c2c(sc1/N=C/c1cc(I)ccc1O)C[N@H+](Cc1ccccc1)CC2 ZINC000019832524 555506001 /nfs/dbraw/zinc/50/60/01/555506001.db2.gz VMHZTEWXBFZZDB-BRJLIKDPSA-N 1 2 499.377 5.239 40 30 JKEBLO N#Cc1c2c(sc1/N=C/c1cc(I)ccc1O)C[N@@H+](Cc1ccccc1)CC2 ZINC000019832524 555506007 /nfs/dbraw/zinc/50/60/07/555506007.db2.gz VMHZTEWXBFZZDB-BRJLIKDPSA-N 1 2 499.377 5.239 40 30 JKEBLO N#Cc1c2c(sc1/N=C/c1cc(Br)cc(Cl)c1O)C[N@H+](Cc1ccccc1)CC2 ZINC000013602529 555530402 /nfs/dbraw/zinc/53/04/02/555530402.db2.gz OIGFFOYZOJXOEF-KBKYJPHKSA-N 1 2 486.822 6.050 40 30 JKEBLO N#Cc1c2c(sc1/N=C/c1cc(Br)cc(Cl)c1O)C[N@@H+](Cc1ccccc1)CC2 ZINC000013602529 555530403 /nfs/dbraw/zinc/53/04/03/555530403.db2.gz OIGFFOYZOJXOEF-KBKYJPHKSA-N 1 2 486.822 6.050 40 30 JKEBLO CC[NH+](CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(C#N)cc4F)cc3n2)c(C)c1 ZINC000014272828 555771345 /nfs/dbraw/zinc/77/13/45/555771345.db2.gz OAEWKFNLOSIGTG-UHFFFAOYSA-N 1 2 456.525 5.147 40 30 JKEBLO C[C@@H]1CCc2c(C#N)c(NC(=O)CSc3[nH+]cnc4c3cnn4-c3ccccc3Cl)sc2C1 ZINC000008677214 562950616 /nfs/dbraw/zinc/95/06/16/562950616.db2.gz ZAISXQJNQZTCJU-CYBMUJFWSA-N 1 2 495.033 5.258 40 30 JKEBLO [NH2+]=C1S[C@@H](/C(=N/c2ccccc2)c2ccccc2)[C@H](c2ccc(F)cc2)N1c1ccccc1 ZINC000035183106 569677717 /nfs/dbraw/zinc/67/77/17/569677717.db2.gz NHDUOPXJCYGFFO-LTGQZINPSA-N 1 2 451.570 7.245 40 30 JKEBLO CCCc1[nH+]c2c(cc(-c3nc4ccccc4n3C)cc2C)n1Cc1ccc(-c2ccccc2C#N)cc1 ZINC000071973211 569699428 /nfs/dbraw/zinc/69/94/28/569699428.db2.gz XIEVZYAEXURSHX-UHFFFAOYSA-N 1 2 495.630 7.438 40 30 in-vitro JKEBLO O=C1C=CC(=[NH+]Nc2ccc(Cl)cc2)C=C1C=Nc1ccc(O)c(-c2nc3ccccc3s2)c1 ZINC000100531411 569763881 /nfs/dbraw/zinc/76/38/81/569763881.db2.gz FSTMOOWCIFYMBQ-DWSIBXMYSA-N 1 2 484.968 8.194 40 30 JKEBLO C(C=CNc1ccc(N=Nc2ccccc2)cc1)=CC=[NH+]c1ccc(N=Nc2ccccc2)cc1 ZINC000104104217 569840877 /nfs/dbraw/zinc/84/08/77/569840877.db2.gz AHKNGFDHCPDDJO-HPKGDGMNSA-N 1 2 456.553 9.402 40 30 JKEBLO Cc1ccc(O)c(/C(=N\CCCC/[NH+]=C(/c2ccccc2)c2cc(C)ccc2O)c2ccccc2)c1 ZINC000104234060 569843853 /nfs/dbraw/zinc/84/38/53/569843853.db2.gz JDNTVZJTGRMDDX-WANSBIPISA-N 1 2 476.620 6.870 40 30 JKEBLO O=C1C=C([NH2+]Nc2nc(-c3ccc(Cl)cc3)cs2)[C@H](c2ccccc2)N1c1ccccc1 ZINC000104269446 569844419 /nfs/dbraw/zinc/84/44/19/569844419.db2.gz XEJJWWQGYOIGLR-JUEFXSDASA-N 1 2 458.974 6.410 40 30 JKEBLO Cc1cc(/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000408739289 570031537 /nfs/dbraw/zinc/03/15/37/570031537.db2.gz AYFRMRUYWQQCIO-HMAPJEAMSA-N 1 2 495.446 5.814 40 30 JKEBLO Cc1cc(/C=N/c2ccc(I)c(C)c2)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000408739315 570031541 /nfs/dbraw/zinc/03/15/41/570031541.db2.gz BCZYGCPSVQJDIT-ZVHZXABRSA-N 1 2 457.359 5.824 40 30 JKEBLO Cc1cc(/C=[NH+]\C2CCCCC2)c(C)n1-c1sc2c(c1C(=O)Nc1ccc(C)cc1)CCCC2 ZINC000408857609 570056780 /nfs/dbraw/zinc/05/67/80/570056780.db2.gz OTBXFPMIRUVQTB-YKQZZPSBSA-N 1 2 473.686 7.347 40 30 JKEBLO CCOc1ccc(N=C2S/C(=C\c3cccn3-c3ccc([NH+](C)C)cc3)C(=O)N2CC)cc1 ZINC000408962665 570086461 /nfs/dbraw/zinc/08/64/61/570086461.db2.gz ZVOVGAKCGKNCCF-MMKHHPBPSA-N 1 2 460.603 5.566 40 30 JKEBLO Cc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000409022950 570103513 /nfs/dbraw/zinc/10/35/13/570103513.db2.gz ITOTVDNRAIJFOT-ZCTHSVRISA-N 1 2 496.680 7.103 40 30 JKEBLO CCN(CC)c1ccc(C=[NH+]Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1Br ZINC000409069786 570117828 /nfs/dbraw/zinc/11/78/28/570117828.db2.gz AFUFCQKGDYYCFE-FOKLQQMPSA-N 1 2 459.266 5.668 40 30 JKEBLO Cc1cc(/C=N\c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000409085241 570122952 /nfs/dbraw/zinc/12/29/52/570122952.db2.gz NXYVFVTZNZFNMU-TVFHRURHSA-N 1 2 458.675 6.995 40 30 JKEBLO Cc1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000409238934 570181041 /nfs/dbraw/zinc/18/10/41/570181041.db2.gz OPIGWMYSZZPQGK-OEAKJJBVSA-N 1 2 465.022 6.014 40 30 JKEBLO Cc1nn(-c2ccccc2)c(N2CCCCC2)c1C=[NH+]Nc1nc(-c2ccncc2)nc2ccccc21 ZINC000012624915 195059354 /nfs/dbraw/zinc/05/93/54/195059354.db2.gz ZDFFSUXDXVVPEV-AJBULDERSA-N 1 2 488.599 5.622 40 30 JKEBLO CCCCCC/C=C\CCCCCCCCCC1=C(CN2CC[NH+](C)CC2)C(=O)C=C(OC)C1=O ZINC000073334786 519947263 /nfs/dbraw/zinc/94/72/63/519947263.db2.gz PFAOMSOCYHTNSH-KTKRTIGZSA-N 1 2 486.741 6.250 40 30 JKEBLO CCOC1=CC(=[NH+]Nc2cccc(C(F)(F)F)c2)C=C(C=Nc2ccc(N3CCOCC3)cc2)C1=O ZINC000006089704 520649173 /nfs/dbraw/zinc/64/91/73/520649173.db2.gz CXBGUBGGULYNTI-PYLJCRHBSA-N 1 2 498.505 6.812 40 30 JKEBLO Cc1ccc2oc(-c3cc(/[NH+]=C/C=C/c4ccc(Br)c([N+](=O)[O-])c4)ccc3O)nc2c1 ZINC000003035743 524085745 /nfs/dbraw/zinc/08/57/45/524085745.db2.gz CVGQXCUIAVJBMS-MGTGSMBQSA-N 1 2 478.302 6.595 40 30 JKEBLO [NH2+]=C1S[C@H](/C(=N/c2ccccc2)c2ccccc2)[C@@H](c2ccc(F)cc2)N1c1ccccc1 ZINC000016450766 526839943 /nfs/dbraw/zinc/83/99/43/526839943.db2.gz NHDUOPXJCYGFFO-GTQKZHHGSA-N 1 2 451.570 7.245 40 30 JKEBLO COc1ccc(CCN2Cc3cc4cc(C)c(C)cc4nc3S/C2=[NH+]/C[C@@H]2CCCO2)cc1OC ZINC000013562187 555496194 /nfs/dbraw/zinc/49/61/94/555496194.db2.gz KKJUITYKCMEZAD-XHWLHZJSSA-N 1 2 491.657 5.554 40 30 JKEBLO Cc1cc(C)c2cc3c(nc2c1)S/C(=N/c1cccc(C)c1C)N(CC[NH+]1CCOCC1)C3 ZINC000013562163 555496205 /nfs/dbraw/zinc/49/62/05/555496205.db2.gz BVMCUINRUYUFMI-ORIPQNMZSA-N 1 2 460.647 5.396 40 30 JKEBLO Cc1ccc(C)c(/N=C2/Sc3nc4cc(C)cc(C)c4cc3CN2CC[NH+]2CCOCC2)c1 ZINC000013562165 555496271 /nfs/dbraw/zinc/49/62/71/555496271.db2.gz NCRKHZYYMMRHRK-ORIPQNMZSA-N 1 2 460.647 5.396 40 30 JKEBLO Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/N2CC[NH+](Cc3ccc(Cl)cc3)CC2)o1 ZINC000023230328 556032646 /nfs/dbraw/zinc/03/26/46/556032646.db2.gz BDDWLTCGNPLIDR-OGLMXYFKSA-N 1 2 459.981 5.246 40 30 JKEBLO CCC[NH+](CCC)c1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1 ZINC000012628526 556093070 /nfs/dbraw/zinc/09/30/70/556093070.db2.gz WPHXPVMLUSZQGN-UHFFFAOYSA-N 1 2 467.650 6.799 40 30 JKEBLO COC(=O)c1ccc(Cl)c(NN=Cc2ccc(C=[NH+]Nc3cc(C(=O)OC)ccc3Cl)cc2)c1 ZINC000012936025 556150864 /nfs/dbraw/zinc/15/08/64/556150864.db2.gz OAGSFZFLZIATHK-OCHFTUDZSA-N 1 2 499.354 5.459 40 30 JKEBLO Cc1ccc(O)c(/C(=[NH+]/CCCC/N=C(/c2ccccc2)c2cc(C)ccc2O)c2ccccc2)c1 ZINC000017140838 556224822 /nfs/dbraw/zinc/22/48/22/556224822.db2.gz JDNTVZJTGRMDDX-IUQQBYGBSA-N 1 2 476.620 6.870 40 30 JKEBLO Cc1ccc(O)c(/C(=N/CCCC/[NH+]=C(/c2ccccc2)c2cc(C)ccc2O)c2ccccc2)c1 ZINC000017140838 556224827 /nfs/dbraw/zinc/22/48/27/556224827.db2.gz JDNTVZJTGRMDDX-IUQQBYGBSA-N 1 2 476.620 6.870 40 30 JKEBLO O=C1C=C([NH2+]Nc2nc(-c3ccc(Cl)cc3)cs2)[C@H](c2ccccc2)N1c1ccccc1 ZINC000017175536 556232117 /nfs/dbraw/zinc/23/21/17/556232117.db2.gz XEJJWWQGYOIGLR-ZMKXUELPSA-N 1 2 458.974 6.410 40 30 JKEBLO O=C1C=C([NH2+]Nc2nc(-c3ccc(Cl)cc3)cs2)[C@@H](c2ccccc2)N1c1ccccc1 ZINC000017175535 556232153 /nfs/dbraw/zinc/23/21/53/556232153.db2.gz XEJJWWQGYOIGLR-KBSPPKGDSA-N 1 2 458.974 6.410 40 30 JKEBLO Cc1cc(C)c2nc3c(cc2c1)CN(CC[NH+]1CCOCC1)/C(=N\c1cccc(C)c1C)S3 ZINC000026439682 556253808 /nfs/dbraw/zinc/25/38/08/556253808.db2.gz CCJISJSACQRPAN-BYYHNAKLSA-N 1 2 460.647 5.396 40 30 JKEBLO CN(C)c1ccc(/C=[NH+]\N2C(=S)SC(C)(C)[C@H]2N(O)C(=O)Nc2ccc(Cl)cc2)cc1 ZINC000033782262 569634744 /nfs/dbraw/zinc/63/47/44/569634744.db2.gz VLBYFCRUNOPIOJ-VLZFXTDASA-N 1 2 478.043 5.102 40 30 JKEBLO CC1(C)CC(=O)C(C(c2[nH+]c(-c3ccccc3)n3ccccc23)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000100835003 569771914 /nfs/dbraw/zinc/77/19/14/569771914.db2.gz LMJRFUBFSJBOAJ-AREMUKBSSA-N 1 2 484.596 5.861 40 30 JKEBLO Cc1ccc(N[NH+]=C2C=CC(=O)C(C=Nc3ccc(O)c(-c4nc5ccccc5o4)c3)=C2)cc1C ZINC000100935921 569776550 /nfs/dbraw/zinc/77/65/50/569776550.db2.gz FLVFFZKLYUWZFA-ZVVZIDQWSA-N 1 2 462.509 7.689 40 30 JKEBLO C(C=CNc1ccc(N=Nc2ccccc2)cc1)=CC=[NH+]c1ccc(N=Nc2ccccc2)cc1 ZINC000104104220 569840972 /nfs/dbraw/zinc/84/09/72/569840972.db2.gz AHKNGFDHCPDDJO-ROCPQCPQSA-N 1 2 456.553 9.402 40 30 JKEBLO O=C(C/C(=N\CCC/[NH+]=C(\CC(=O)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 ZINC000104207898 569843091 /nfs/dbraw/zinc/84/30/91/569843091.db2.gz IJHWWDFVZSRDBB-NTTOWZKBSA-N 1 2 486.615 6.901 40 30 JKEBLO c1ccc(/[NH+]=C2\C=CC3=N[C@]4(c5ccccc5)C[C@@H](c5ccccc5)C=C(c5ccccc5)N4C3=C2)cc1 ZINC000108233309 569859160 /nfs/dbraw/zinc/85/91/60/569859160.db2.gz SXLNDPHCVCMBHL-JBLHTTLUSA-N 1 2 489.622 8.051 40 30 JKEBLO Cc1cc(/C=N/c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000408741168 570032210 /nfs/dbraw/zinc/03/22/10/570032210.db2.gz OFMNTQMFZBXRRM-MTDXEUNCSA-N 1 2 470.598 6.970 40 30 JKEBLO C[NH+](C)c1ccc(-n2cccc2/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)cc1 ZINC000408951373 570084208 /nfs/dbraw/zinc/08/42/08/570084208.db2.gz IWNQUDZVGYDUBE-ZHZULCJRSA-N 1 2 467.392 5.197 40 30 JKEBLO C[NH+](C)c1ccc(-n2cccc2/C=C2\SC(=Nc3ccc(Cl)c(Cl)c3)NC2=O)cc1 ZINC000408955519 570084862 /nfs/dbraw/zinc/08/48/62/570084862.db2.gz XMRPCKIYQARYEV-MOSHPQCFSA-N 1 2 457.386 5.742 40 30 JKEBLO C[NH+](C)c1ccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(C[C@H]3CCCO3)C2=O)cc1 ZINC000408959592 570085229 /nfs/dbraw/zinc/08/52/29/570085229.db2.gz BPLKDYHUNXRAST-KFRSRXFSSA-N 1 2 472.614 5.326 40 30 JKEBLO CCN1C(=O)/C(=C/c2cccn2-c2ccc([NH+](C)C)cc2)SC1=Nc1ccc(Br)cc1 ZINC000408959536 570085301 /nfs/dbraw/zinc/08/53/01/570085301.db2.gz APZIFWFFPKTCCO-DMEHKQLVSA-N 1 2 495.446 5.930 40 30 JKEBLO Cc1c(/C=[NH+]/CCNc2cccc3ccccc32)c2cc(C)ccc2n1Cc1ccc(Cl)cc1 ZINC000409038448 570106974 /nfs/dbraw/zinc/10/69/74/570106974.db2.gz VMFVROZLTVIZIL-BIZUNTBRSA-N 1 2 466.028 7.644 40 30 JKEBLO Cc1c(/C=[NH+]/CCNc2cccc3ccccc32)c2cccc(C)c2n1Cc1ccccc1Cl ZINC000409044756 570108393 /nfs/dbraw/zinc/10/83/93/570108393.db2.gz OZJOYEOGYPLGSY-BIZUNTBRSA-N 1 2 466.028 7.644 40 30 JKEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000261362636 570167768 /nfs/dbraw/zinc/16/77/68/570167768.db2.gz MMPXYGOECCDDMF-HSZRJFAPSA-O 1 2 477.654 5.688 40 30 JKEBLO CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc([NH+](C)C)cc3)c2C)S/C1=N/c1ccc(OC)cc1 ZINC000409247460 570184812 /nfs/dbraw/zinc/18/48/12/570184812.db2.gz HLVFZFFIAGRUCJ-JMCHZZBBSA-N 1 2 474.630 5.793 40 30 JKEBLO O=C(/N=C1\[NH+]=C2C=CC=CN2Cc2ccccc21)c1ccccc1-c1ccc(C(F)(F)F)cc1 ZINC000102658065 130233531 /nfs/dbraw/zinc/23/35/31/130233531.db2.gz YDZIMWJTRCHKDC-MKCFTUBBSA-N 1 2 457.455 6.257 40 30 JKEBLO CCC[NH+](CCC)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)OC23C(=O)CC(C)(C)CC3=O)cc1 ZINC000003144087 521651173 /nfs/dbraw/zinc/65/11/73/521651173.db2.gz BTWLVOLQOOAUKJ-AREMUKBSSA-N 1 2 465.634 5.767 40 30 JKEBLO Cc1ccc(NC(=CC=[NH+]c2ccc(C)c(Cl)c2)c2ccc(Br)cc2)cc1Cl ZINC000016312804 525972576 /nfs/dbraw/zinc/97/25/76/525972576.db2.gz FVSQSVSAGLPZSJ-NWVFTJPISA-N 1 2 474.229 8.228 40 30 JKEBLO Cc1ccc(N[NH+]=C2C=CC(=O)C(C=Nc3ccc(O)c(-c4nc5ccccc5o4)c3)=C2)cc1C ZINC000016311871 525972891 /nfs/dbraw/zinc/97/28/91/525972891.db2.gz FLVFFZKLYUWZFA-ALOWENIPSA-N 1 2 462.509 7.689 40 30 JKEBLO Oc1c(Br)cc(Cc2ccccc2Cl)cc1/C=N/c1ccc(C[NH+]2CCOCC2)cc1 ZINC000016450137 526323767 /nfs/dbraw/zinc/32/37/67/526323767.db2.gz VWQHWTZBPVETEY-LQKURTRISA-N 1 2 499.836 5.982 40 30 JKEBLO Clc1c(Cl)c(Cl)c(O/C(NC2CCCCC2)=[NH+]\C2CCCCC2)c(Cl)c1Cl ZINC000022057109 526924215 /nfs/dbraw/zinc/92/42/15/526924215.db2.gz HPWKCAPOCFTZCW-UHFFFAOYSA-N 1 2 472.671 7.943 40 30 in-vitro JKEBLO O=[N+]([O-])c1ccc(C=C2CCC(C=[NH+]Nc3ccc4ccccc4n3)=C2N2CCOCC2)cc1 ZINC000033528401 527344290 /nfs/dbraw/zinc/34/42/90/527344290.db2.gz FSFRSEDSFFSMIA-WACSRJHTSA-N 1 2 455.518 5.004 40 30 JKEBLO N#Cc1c2c(sc1NC(=O)CSc1[nH+]cnc3c1cnn3-c1ccccc1Cl)CCCC2 ZINC000004410619 554477396 /nfs/dbraw/zinc/47/73/96/554477396.db2.gz ZHIFLQXYGSUKOZ-UHFFFAOYSA-N 1 2 481.006 5.012 40 30 JKEBLO c1csc(CN2Cc3cc4cc5c(cc4nc3S/C2=[NH+]\CCc2ccccc2)OCO5)c1 ZINC000013511168 555483109 /nfs/dbraw/zinc/48/31/09/555483109.db2.gz MPYISYQGBNFZHK-QPLCGJKRSA-N 1 2 459.596 5.732 40 30 JKEBLO Cc1cccc(/N=C2/Sc3nc4c(ccc(C)c4C)cc3CN2CC[NH+]2CCOCC2)c1C ZINC000013562150 555496190 /nfs/dbraw/zinc/49/61/90/555496190.db2.gz VLABFHONTMRUJO-BYYHNAKLSA-N 1 2 460.647 5.396 40 30 JKEBLO CCc1ccccc1/N=C1/Sc2nc3c(ccc(C)c3C)cc2CN1CC[NH+]1CCOCC1 ZINC000013562153 555496241 /nfs/dbraw/zinc/49/62/41/555496241.db2.gz SUGFCCDAJXWZAD-BYYHNAKLSA-N 1 2 460.647 5.342 40 30 JKEBLO N#Cc1c(NC(=O)CN2CCC(Cc3ccccc3)CC2)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000022742217 555949584 /nfs/dbraw/zinc/94/95/84/555949584.db2.gz JQUYARLPSPEMML-UHFFFAOYSA-N 1 2 484.669 5.071 40 30 JKEBLO N#Cc1c(NC(=O)CN2CCC(Cc3ccccc3)CC2)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000022742217 555949588 /nfs/dbraw/zinc/94/95/88/555949588.db2.gz JQUYARLPSPEMML-UHFFFAOYSA-N 1 2 484.669 5.071 40 30 JKEBLO Clc1ccc2c(NN=Cc3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)cc[nH+]c2c1 ZINC000012564760 556061148 /nfs/dbraw/zinc/06/11/48/556061148.db2.gz HFRRGQFHGHWAGY-HNSNBQBZSA-N 1 2 493.994 7.492 40 30 JKEBLO N#Cc1cc2c(nc1SCC(=O)Nc1ccc(Cl)cc1Cl)CC[N@@H+](Cc1ccccc1)C2 ZINC000016479896 556140321 /nfs/dbraw/zinc/14/03/21/556140321.db2.gz AYQRTBHBKITBRR-UHFFFAOYSA-N 1 2 483.424 5.549 40 30 JKEBLO N#Cc1cc2c(nc1SCC(=O)Nc1ccc(Cl)cc1Cl)CC[N@H+](Cc1ccccc1)C2 ZINC000016479896 556140322 /nfs/dbraw/zinc/14/03/22/556140322.db2.gz AYQRTBHBKITBRR-UHFFFAOYSA-N 1 2 483.424 5.549 40 30 JKEBLO CCCCCCCCCCCCCCCCNc1c2cc(C)cc(C)c2[nH+]c2c1C(=O)CC(C)(C)C2 ZINC000049803526 563204173 /nfs/dbraw/zinc/20/41/73/563204173.db2.gz KBNYSOPJVDWKCD-UHFFFAOYSA-N 1 2 492.792 9.900 40 30 JKEBLO CCCCCCCCCCCCCCCC(=O)N[C@@H](C[NH+]1CCOCC1)[C@@H](O)c1ccccc1 ZINC000051943753 563204757 /nfs/dbraw/zinc/20/47/57/563204757.db2.gz OFBANDBMHLEMFA-YTMVLYRLSA-N 1 2 474.730 6.018 40 30 in-vitro JKEBLO COc1ccc(/N=C2\c3ccccc3N(C[NH+]3CCC(Cc4ccccc4)CC3)C2=O)cc1OC ZINC000083315168 569708591 /nfs/dbraw/zinc/70/85/91/569708591.db2.gz TVEOZSWVEAPHKV-SJCQXOIGSA-N 1 2 469.585 5.083 40 30 JKEBLO Brc1ccc(N=NC(=NNc2ccccc2)c2ccc(C=[NH+]Nc3ccccc3)cc2)cc1 ZINC000104079473 569840577 /nfs/dbraw/zinc/84/05/77/569840577.db2.gz AUADFXAHIJUUST-WPNDAIHRSA-N 1 2 497.400 7.453 40 30 JKEBLO Brc1ccc(NN=C(N=Nc2ccccc2)c2ccc(C=[NH+]Nc3ccccc3)cc2)cc1 ZINC000104079473 569840578 /nfs/dbraw/zinc/84/05/78/569840578.db2.gz AUADFXAHIJUUST-WPNDAIHRSA-N 1 2 497.400 7.453 40 30 JKEBLO Cc1ccc(O)c(/C(=N/CCCC/[NH+]=C(\c2ccccc2)c2cc(C)ccc2O)c2ccccc2)c1 ZINC000104234056 569843835 /nfs/dbraw/zinc/84/38/35/569843835.db2.gz JDNTVZJTGRMDDX-FMWAKIAMSA-N 1 2 476.620 6.870 40 30 JKEBLO CCCCCC/C=C/CCCCCCCCCC1=C(CN2CC[NH+](C)CC2)C(=O)C=C(OC)C1=O ZINC000104282543 569844717 /nfs/dbraw/zinc/84/47/17/569844717.db2.gz PFAOMSOCYHTNSH-MDZDMXLPSA-N 1 2 486.741 6.250 40 30 JKEBLO COc1ccc(C(N=Nc2ccccc2)=C([NH2+]Nc2ccccc2)c2ccc(OC)cc2)cc1 ZINC000104344777 569845168 /nfs/dbraw/zinc/84/51/68/569845168.db2.gz OOLDGFBZCQRYGL-WWQQVGJXSA-N 1 2 450.542 6.036 40 30 JKEBLO C[NH+](C)c1ccc(-n2cccc2/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1 ZINC000408953117 570084484 /nfs/dbraw/zinc/08/44/84/570084484.db2.gz OKHRSUCQALSFPK-YVRPRTCJSA-N 1 2 464.594 6.352 40 30 JKEBLO Cc1cc(/C=N\c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000409085236 570122978 /nfs/dbraw/zinc/12/29/78/570122978.db2.gz NXYVFVTZNZFNMU-KRTSHMNHSA-N 1 2 458.675 6.995 40 30 JKEBLO COc1cccc(NC(=S)N/[NH+]=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)c1 ZINC000012624452 195058958 /nfs/dbraw/zinc/05/89/58/195058958.db2.gz SPFXARHELDAPLL-VFCFBJKWSA-N 1 2 452.583 6.486 40 30 JKEBLO Brc1ccc(/C=C/C=[NH+]/c2ccc3oc(-c4cccc(Br)c4)nc3c2)cc1 ZINC000016386264 518208786 /nfs/dbraw/zinc/20/87/86/518208786.db2.gz FWSQFKKPUJSYKP-JRUCXRJDSA-N 1 2 482.175 7.436 40 30 JKEBLO COc1ccc2[nH+]c(C=Cc3ccccc3)cc(NN=Cc3ccc(Br)cc3)c2c1 ZINC000016227750 525658752 /nfs/dbraw/zinc/65/87/52/525658752.db2.gz ZTPVDJCLAMVKMT-OBZSEMDPSA-N 1 2 458.359 6.622 40 30 JKEBLO COc1ccc2[nH+]c(C=Cc3ccccc3)cc(NN=Cc3cc(Br)ccc3O)c2c1 ZINC000016227747 525659038 /nfs/dbraw/zinc/65/90/38/525659038.db2.gz RVOSIAJQBJTYMJ-UPNTTZCHSA-N 1 2 474.358 6.328 40 30 JKEBLO CCN(CC)c1ccc(/C=[NH+]/N2C(=O)c3ccccc3N[C@@H]2c2ccc(N(CC)CC)cc2)cc1 ZINC000002747578 554324924 /nfs/dbraw/zinc/32/49/24/554324924.db2.gz VMTYRNGJZARDGU-PYRNPVBESA-N 1 2 469.633 5.980 40 30 JKEBLO CC(C)(C)C1=CC(=CC=C2C=C[NH+](CCCCCCCCCCCO)C=C2)C=C(C(C)(C)C)C1=O ZINC000005759597 554493755 /nfs/dbraw/zinc/49/37/55/554493755.db2.gz VAYPFDGIIOIZGZ-UHFFFAOYSA-N 1 2 479.749 8.213 40 30 JKEBLO Cc1ccc2cc3c(nc2c1C)S/C(=[NH+]/C[C@H]1CCCO1)N(Cc1ccc2c(c1)OCO2)C3 ZINC000013562158 555496160 /nfs/dbraw/zinc/49/61/60/555496160.db2.gz OQNQYYDGYHGWLR-CWHMERMBSA-N 1 2 461.587 5.223 40 30 JKEBLO Cc1cccc(/N=C2/Sc3nc4c(C)ccc(C)c4cc3CN2CC[NH+]2CCOCC2)c1C ZINC000013562175 555496163 /nfs/dbraw/zinc/49/61/63/555496163.db2.gz SVCWJLKRZHBKKT-BYYHNAKLSA-N 1 2 460.647 5.396 40 30 JKEBLO Cc1cc2cc3c(nc2cc1C)S/C(=[NH+]/C[C@H]1CCCO1)N(Cc1ccc2c(c1)OCO2)C3 ZINC000013562196 555496641 /nfs/dbraw/zinc/49/66/41/555496641.db2.gz BSTKHKMPCOSFCX-CWHMERMBSA-N 1 2 461.587 5.223 40 30 JKEBLO C(C=CNc1ccc(N=Nc2ccccc2)cc1)=CC=[NH+]c1ccc(N=Nc2ccccc2)cc1 ZINC000104104228 569840874 /nfs/dbraw/zinc/84/08/74/569840874.db2.gz AHKNGFDHCPDDJO-SZKCNZSDSA-N 1 2 456.553 9.402 40 30 JKEBLO Cc1ccc(N[NH+]=C2C=CC(=O)C(C=NNc3nc(N4CCCC4)nc(N4CCCC4)n3)=C2)cc1C ZINC000408725258 570028001 /nfs/dbraw/zinc/02/80/01/570028001.db2.gz DSEPUJOWJMVYKE-GADOICFASA-N 1 2 485.596 5.256 40 30 JKEBLO O=C1C=CC(=[NH+]Nc2cccc(Cl)c2)C=C1C=NNc1nc(N2CCCC2)nc(N2CCCC2)n1 ZINC000408727615 570028467 /nfs/dbraw/zinc/02/84/67/570028467.db2.gz QZLUHRRUECUXPB-HTJVSNRESA-N 1 2 491.987 5.292 40 30 JKEBLO CN1C(=O)/C(=C/c2cccn2-c2ccc([NH+](C)C)cc2)SC1=Nc1ccc(N2CCCCC2)cc1 ZINC000408959825 570085379 /nfs/dbraw/zinc/08/53/79/570085379.db2.gz GKMGMUKIBATVSE-VTJSNHOUSA-N 1 2 485.657 5.767 40 30 JKEBLO C[NH+](C)c1ccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(Cc3cccnc3)C2=O)cc1 ZINC000408959693 570085434 /nfs/dbraw/zinc/08/54/34/570085434.db2.gz DJDYDOPOJGJHSG-CIYPEPIYSA-N 1 2 479.609 5.743 40 30 JKEBLO C[NH+](C)c1ccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(CCc3ccccc3)C2=O)cc1 ZINC000408960019 570085544 /nfs/dbraw/zinc/08/55/44/570085544.db2.gz IAWFLRHDWYFPIN-VQHKNURDSA-N 1 2 492.648 6.390 40 30 JKEBLO COc1ccc(N=C2S/C(=C\c3cccn3-c3ccc([NH+](C)C)cc3)C(=O)N2Cc2ccco2)cc1 ZINC000408961037 570085891 /nfs/dbraw/zinc/08/58/91/570085891.db2.gz QDUBFOUHAIOXRD-GGNNGZDKSA-N 1 2 498.608 5.949 40 30 JKEBLO O=C1/C(=C/c2ccc(-c3cccc(F)c3)o2)SC(=Nc2ccccc2)N1CCC[NH+]1CCOCC1 ZINC000409011621 570099664 /nfs/dbraw/zinc/09/96/64/570099664.db2.gz NYSAUHBESAPDIF-QCQKYHKLSA-N 1 2 491.588 5.412 40 30 JKEBLO Cc1c(/C=[NH+]/CCNc2cccc3ccccc32)c2cc(C)ccc2n1Cc1ccccc1Cl ZINC000409031697 570105928 /nfs/dbraw/zinc/10/59/28/570105928.db2.gz KGZHDOBVEORWRC-BIZUNTBRSA-N 1 2 466.028 7.644 40 30 JKEBLO CCOc1ccc(Cl)cc1/C=C1\SC(=Nc2ccccc2)N(CCC[NH+]2CCOCC2)C1=O ZINC000409095052 570126280 /nfs/dbraw/zinc/12/62/80/570126280.db2.gz BCWFRRPRKREMSA-IOIFCBICSA-N 1 2 486.037 5.065 40 30 JKEBLO C=CCOc1ccc([C@H]2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SCCCCCC)n[n+]32)cc1 ZINC000261363962 570168259 /nfs/dbraw/zinc/16/82/59/570168259.db2.gz ISZPNVKSKGOTEH-SANMLTNESA-O 1 2 491.637 5.287 40 30 JKEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@@H]2c1cccc(OC2CCCC2)c1 ZINC000261366208 570169360 /nfs/dbraw/zinc/16/93/60/570169360.db2.gz XZLLWLSQYYRHDJ-SANMLTNESA-O 1 2 489.621 5.040 40 30 JKEBLO CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc([NH+](C)C)cc2)c1C ZINC000409293346 570194515 /nfs/dbraw/zinc/19/45/15/570194515.db2.gz XWUYOFCEPNZHPH-UHFFFAOYSA-N 1 2 492.421 5.077 40 30 JKEBLO Cc1cc(/C=[NH+]/Cc2ccccc2)c(C)n1-c1sc2c(c1C(=O)Nc1ccc(C)cc1)CCCC2 ZINC000059302538 195397370 /nfs/dbraw/zinc/39/73/70/195397370.db2.gz OLLKMKRFFKENKR-ZCTHSVRISA-N 1 2 481.665 7.214 40 30 JKEBLO Oc1ccc(N(/C(=[NH+]/c2ccc(Br)cc2)c2ccccc2)c2ccc(O)cc2)cc1 ZINC000033473913 526350588 /nfs/dbraw/zinc/35/05/88/526350588.db2.gz LWBAGYAEWOCZHJ-IMVLJIQESA-N 1 2 459.343 6.777 40 30 JKEBLO c1ccc(/[NH+]=C2/C=CC3=N[C@@]45CCCC[C@@H]4[C@@H](c4ccccc4)C=C(c4ccccc4)N5C3=C2)cc1 ZINC000009360471 526461068 /nfs/dbraw/zinc/46/10/68/526461068.db2.gz ORCOQVONIHTFKF-RDLGCHCDSA-N 1 2 467.616 7.694 40 30 JKEBLO [NH2+]=C1S[C@H](/C(=N/c2ccccc2)c2ccccc2)[C@H](c2ccc(F)cc2)N1c1ccccc1 ZINC000016450768 526839554 /nfs/dbraw/zinc/83/95/54/526839554.db2.gz NHDUOPXJCYGFFO-WOCBWDTMSA-N 1 2 451.570 7.245 40 30 JKEBLO O=[N+]([O-])c1ccc(C=C2CCC(C=[NH+]Nc3ccc4ccccc4n3)=C2N2CCOCC2)cc1 ZINC000006191298 527343737 /nfs/dbraw/zinc/34/37/37/527343737.db2.gz FSFRSEDSFFSMIA-BZEKNMDBSA-N 1 2 455.518 5.004 40 30 JKEBLO O=C(/N=C1\[NH+]=C2C=CC=CN2Cc2ccccc21)c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000015906800 527661608 /nfs/dbraw/zinc/66/16/08/527661608.db2.gz PHQJXAMDDOJUCZ-PNOGMODKSA-N 1 2 455.521 5.424 40 30 JKEBLO CCOC(=O)c1sc2c(c1NC(C)=O)CCC(/C=[NH+]/C(C)(C)C)=C2Sc1ccccc1 ZINC000001435457 553971815 /nfs/dbraw/zinc/97/18/15/553971815.db2.gz NPOJVOPAMDLXOR-AFUMVMLFSA-N 1 2 456.633 6.202 40 30 JKEBLO CCN(CC)c1ccc(/C=[NH+]/N2C(=O)c3ccccc3N[C@H]2c2ccc(N(CC)CC)cc2)cc1 ZINC000002747580 554324970 /nfs/dbraw/zinc/32/49/70/554324970.db2.gz VMTYRNGJZARDGU-HEWHHCIISA-N 1 2 469.633 5.980 40 30 JKEBLO CCCS(=O)(=O)C/C(Nc1ccc(Br)cc1)=[NH+]\c1ccc(Br)cc1 ZINC000013371205 555392004 /nfs/dbraw/zinc/39/20/04/555392004.db2.gz GAMORIPEDRKPRY-UHFFFAOYSA-N 1 2 474.218 5.179 40 30 JKEBLO Cc1ccc2cc3c(nc2c1C)S/C(=[NH+]/C[C@@H]1CCCO1)N(Cc1ccc2c(c1)OCO2)C3 ZINC000013562157 555496171 /nfs/dbraw/zinc/49/61/71/555496171.db2.gz OQNQYYDGYHGWLR-ZPKNHPDFSA-N 1 2 461.587 5.223 40 30 JKEBLO O=C(/N=C1\[NH+]=C2C=CC=CN2Cc2ccccc21)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 ZINC000012558392 556047805 /nfs/dbraw/zinc/04/78/05/556047805.db2.gz QNFMWGICORVCCH-BLCKFSMSSA-N 1 2 489.966 6.077 40 30 JKEBLO Cc1cc(-c2cc(/[NH+]=C/N(C)C)n(-c3cccc(C(F)(F)F)c3)n2)c(C)n1-c1ccccc1 ZINC000012563636 556058486 /nfs/dbraw/zinc/05/84/86/556058486.db2.gz YVMKDNDWONOYQM-MUFRIFMGSA-N 1 2 451.496 6.187 40 30 JKEBLO CC(=CC(=O)Nc1ccc(Cc2ccc(Cl)cc2)cc1)[NH2+]Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000017020485 556204620 /nfs/dbraw/zinc/20/46/20/556204620.db2.gz GAGMGSZYOZDWCO-CVKSISIWSA-N 1 2 481.896 5.564 40 30 JKEBLO CCCCCCCCCCCCCCCC(=O)N[C@H](C[NH+]1CCOCC1)[C@@H](O)c1ccccc1 ZINC000051943756 563204779 /nfs/dbraw/zinc/20/47/79/563204779.db2.gz OFBANDBMHLEMFA-PXJZQJOASA-N 1 2 474.730 6.018 40 30 in-vitro JKEBLO [NH2+]=C1S[C@@H](/C(=N/c2ccccc2)c2ccccc2)[C@@H](c2ccc(F)cc2)N1c1ccccc1 ZINC000035190510 569677930 /nfs/dbraw/zinc/67/79/30/569677930.db2.gz NHDUOPXJCYGFFO-CLBHWCBISA-N 1 2 451.570 7.245 40 30 JKEBLO O=[N+]([O-])c1cccc(C=C2CCC(C=[NH+]Nc3ccc4ccccc4n3)=C2N2CCOCC2)c1 ZINC000084595123 569709454 /nfs/dbraw/zinc/70/94/54/569709454.db2.gz WOQSTGXPGFUMOW-QYJOCINESA-N 1 2 455.518 5.004 40 30 JKEBLO CC1(C)CC(=O)C(C(c2[nH+]c(-c3ccccc3)n3ccccc23)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000100835004 569771897 /nfs/dbraw/zinc/77/18/97/569771897.db2.gz LMJRFUBFSJBOAJ-SANMLTNESA-N 1 2 484.596 5.861 40 30 JKEBLO O=C(C/C(=N/CCC/[NH+]=C(/CC(=O)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 ZINC000104207905 569843135 /nfs/dbraw/zinc/84/31/35/569843135.db2.gz IJHWWDFVZSRDBB-NRXMAPPISA-N 1 2 486.615 6.901 40 30 JKEBLO CCOc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc([NH+](C)C)cc4)c3C)S2)cc1 ZINC000408742198 570032601 /nfs/dbraw/zinc/03/26/01/570032601.db2.gz QBQHTLNNSOKREY-JLPGSUDCSA-N 1 2 460.603 5.450 40 30 JKEBLO Cc1cc(/C=C2\SC(=Nc3cccc(Br)c3)NC2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000408744451 570033055 /nfs/dbraw/zinc/03/30/55/570033055.db2.gz ZXZYFXZPXWVHQJ-XKZIYDEJSA-N 1 2 495.446 5.814 40 30 JKEBLO CCN1C(=O)/C(=C/c2cccn2-c2ccc([NH+](C)C)cc2)SC1=Nc1ccc(N(C)C)cc1 ZINC000408959616 570085262 /nfs/dbraw/zinc/08/52/62/570085262.db2.gz BZULDDDAXFOLAI-MMKHHPBPSA-N 1 2 459.619 5.233 40 30 JKEBLO CCN1C(=O)/C(=C/c2cccn2-c2ccc([NH+](C)C)cc2)SC1=Nc1ccc(N2CCCCC2)cc1 ZINC000408961915 570086213 /nfs/dbraw/zinc/08/62/13/570086213.db2.gz VMVXLNVFMVZUPF-YRPBSLEHSA-N 1 2 499.684 6.158 40 30 JKEBLO CCN(CC)c1ccc(/C=[NH+]/NC(F)(F)C(F)(F)C(F)(F)F)c(OCc2ccccc2)c1 ZINC000409031502 570105880 /nfs/dbraw/zinc/10/58/80/570105880.db2.gz GYNWJMODWPXRSW-VFLNYLIXSA-N 1 2 465.413 5.826 40 30 JKEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000261362638 570167751 /nfs/dbraw/zinc/16/77/51/570167751.db2.gz MMPXYGOECCDDMF-QHCPKHFHSA-O 1 2 477.654 5.688 40 30 JKEBLO CCC[NH+](CCC)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)OC23C(=O)CC(C)(C)CC3=O)cc1 ZINC000003144086 521650852 /nfs/dbraw/zinc/65/08/52/521650852.db2.gz BTWLVOLQOOAUKJ-SANMLTNESA-N 1 2 465.634 5.767 40 30 JKEBLO O=[N+]([O-])c1cccc(C=C2CCC(C=[NH+]Nc3ccc4ccccc4n3)=C2N2CCOCC2)c1 ZINC000012524378 527385027 /nfs/dbraw/zinc/38/50/27/527385027.db2.gz WOQSTGXPGFUMOW-RYVDBQJRSA-N 1 2 455.518 5.004 40 30 JKEBLO Cc1cc2cc3c(nc2cc1C)S/C(=N/c1cccc(C)c1C)N(CC[NH+]1CCOCC1)C3 ZINC000013562183 555496166 /nfs/dbraw/zinc/49/61/66/555496166.db2.gz SJOWMMIGXPLLNH-ORIPQNMZSA-N 1 2 460.647 5.396 40 30 JKEBLO CCc1ccccc1/N=C1/Sc2nc3cc(C)cc(C)c3cc2CN1CC[NH+]1CCOCC1 ZINC000013562167 555496256 /nfs/dbraw/zinc/49/62/56/555496256.db2.gz URRBGDDMWFCHIP-ORIPQNMZSA-N 1 2 460.647 5.342 40 30 JKEBLO COc1cc(/C=N/c2sc3c(c2C#N)CC[N@@H+](Cc2ccccc2)C3)cc(Br)c1O ZINC000019730674 556362700 /nfs/dbraw/zinc/36/27/00/556362700.db2.gz GGCGZVAYUAHMAZ-RPPGKUMJSA-N 1 2 482.403 5.405 40 30 JKEBLO COc1cc(/C=N/c2sc3c(c2C#N)CC[N@H+](Cc2ccccc2)C3)cc(Br)c1O ZINC000019730674 556362701 /nfs/dbraw/zinc/36/27/01/556362701.db2.gz GGCGZVAYUAHMAZ-RPPGKUMJSA-N 1 2 482.403 5.405 40 30 JKEBLO CCCCCCCCCCCCCCCC(=O)N[C@@H](C[NH+]1CCOCC1)[C@H](O)c1ccccc1 ZINC000051943751 563204737 /nfs/dbraw/zinc/20/47/37/563204737.db2.gz OFBANDBMHLEMFA-LMSSTIIKSA-N 1 2 474.730 6.018 40 30 in-vitro JKEBLO CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/[NH+](C)C ZINC000034393732 569640077 /nfs/dbraw/zinc/64/00/77/569640077.db2.gz HLQYBQRAZGDTII-BQYQJAHWSA-N 1 2 453.905 5.055 40 30 JKEBLO C[NH+](C)c1ccc(-n2cccc2/C=C2\S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)cc1 ZINC000034761206 569657830 /nfs/dbraw/zinc/65/78/30/569657830.db2.gz ZATIJXUZNKNHKI-YVRPRTCJSA-N 1 2 476.690 6.481 40 30 JKEBLO Cc1ccc(/[NH+]=C(\c2ccccc2)N(/C(=N/c2ccccc2C)c2ccccc2)c2ccc(C)cc2)cc1 ZINC000036618026 569778552 /nfs/dbraw/zinc/77/85/52/569778552.db2.gz GNXOTDRLALYIRP-VHJMTFITSA-N 1 2 493.654 8.975 40 30 JKEBLO CCOC(=O)c1c(/N=C\c2cc(Br)ccc2O)sc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000101206662 569787098 /nfs/dbraw/zinc/78/70/98/569787098.db2.gz OBRHGWACSDMRTO-ZMFRSBBQSA-N 1 2 499.430 5.702 40 30 JKEBLO CCOC(=O)c1c(/N=C\c2cc(Br)ccc2O)sc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000101206662 569787100 /nfs/dbraw/zinc/78/71/00/569787100.db2.gz OBRHGWACSDMRTO-ZMFRSBBQSA-N 1 2 499.430 5.702 40 30 JKEBLO Cc1ccc(C(=O)/C=C2\Nc3c4ccccc4oc(=O)c3[NH+]=C2NC23CC4CC(CC(C4)C2)C3)cc1 ZINC000102952252 569829805 /nfs/dbraw/zinc/82/98/05/569829805.db2.gz BDKLWACFUMBWGM-QRVIBDJDSA-N 1 2 479.580 5.882 40 30 JKEBLO Brc1ccc(N=NC(=NNc2ccccc2)c2ccc(C=[NH+]Nc3ccccc3)cc2)cc1 ZINC000104079470 569840505 /nfs/dbraw/zinc/84/05/05/569840505.db2.gz AUADFXAHIJUUST-IKYRHLTFSA-N 1 2 497.400 7.453 40 30 JKEBLO Brc1ccc(NN=C(N=Nc2ccccc2)c2ccc(C=[NH+]Nc3ccccc3)cc2)cc1 ZINC000104079470 569840506 /nfs/dbraw/zinc/84/05/06/569840506.db2.gz AUADFXAHIJUUST-IKYRHLTFSA-N 1 2 497.400 7.453 40 30 JKEBLO c1ccc(/[NH+]=C2/C=CC3=N[C@@]45CCCC[C@H]4[C@H](c4ccccc4)C=C(c4ccccc4)N5C3=C2)cc1 ZINC000105314983 569852806 /nfs/dbraw/zinc/85/28/06/569852806.db2.gz ORCOQVONIHTFKF-YABSEBKOSA-N 1 2 467.616 7.694 40 30 JKEBLO O=C1C=CC(=[NH+]Nc2ccccc2Cl)C=C1C=NNc1nc(N2CCCC2)nc(N2CCCC2)n1 ZINC000408725466 570028017 /nfs/dbraw/zinc/02/80/17/570028017.db2.gz PJZNKTCMMDTJCE-HTJVSNRESA-N 1 2 491.987 5.292 40 30 JKEBLO Cc1cc(/C=C2/SC(=Nc3ccc(Cl)cc3)NC2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000408742308 570032547 /nfs/dbraw/zinc/03/25/47/570032547.db2.gz VYQSHFALGBBZJY-HYARGMPZSA-N 1 2 450.995 5.705 40 30 JKEBLO C[NH+](C)c1ccc(-n2cccc2/C=C2\SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc1 ZINC000408950512 570083943 /nfs/dbraw/zinc/08/39/43/570083943.db2.gz FVUDEPATOVFKLY-UYRXBGFRSA-N 1 2 457.386 5.742 40 30 JKEBLO CCN1C(=O)/C(=C/c2cccn2-c2ccc([NH+](C)C)cc2)SC1=Nc1ccc(Cl)cc1 ZINC000408959581 570085293 /nfs/dbraw/zinc/08/52/93/570085293.db2.gz BIYGWYDINVRLDB-DMEHKQLVSA-N 1 2 450.995 5.821 40 30 JKEBLO C[NH+](C)c1ccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(Cc3ccccc3)C2=O)cc1 ZINC000408959789 570085354 /nfs/dbraw/zinc/08/53/54/570085354.db2.gz FYTJRSQEJYGHDR-YOWFULMBSA-N 1 2 478.621 6.348 40 30 JKEBLO C=C1[NH+]=C(SCc2ccccc2C#N)N[C@@H](c2cccc(Cl)c2Cl)C1C(=O)OCC ZINC000408986422 570092506 /nfs/dbraw/zinc/09/25/06/570092506.db2.gz CGHBNGTVKXFMIL-FQEVSTJZSA-N 1 2 460.386 5.636 40 30 JKEBLO CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2cc(C)n(-c3ccc([NH+](C)C)cc3)c2C)C1=O ZINC000408996940 570095581 /nfs/dbraw/zinc/09/55/81/570095581.db2.gz KPBMPPZWRHRYIV-ULJHMMPZSA-N 1 2 487.625 5.704 40 30 JKEBLO C[NH+](C)c1ccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(Cc3ccco3)C2=O)cc1 ZINC000254770906 570106150 /nfs/dbraw/zinc/10/61/50/570106150.db2.gz IGLARKWQZKOTRS-SBEYKLCGSA-N 1 2 468.582 5.941 40 30 JKEBLO Cc1c(/C=[NH+]/CCNc2cccc3ccccc32)c2cccc(C)c2n1Cc1ccc(Cl)cc1 ZINC000409038250 570106993 /nfs/dbraw/zinc/10/69/93/570106993.db2.gz OWNYAPZQSVLRBR-BIZUNTBRSA-N 1 2 466.028 7.644 40 30 JKEBLO Cc1nn(-c2ccccc2)c2nc3c(cc12)CN(C1CCCCC1)/C(=[NH+]/Cc1ccccc1)S3 ZINC000257314839 570142957 /nfs/dbraw/zinc/14/29/57/570142957.db2.gz UYRIAGPUEJOODG-ZIADKAODSA-N 1 2 467.642 6.526 40 30 JKEBLO Cc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000409173920 570155978 /nfs/dbraw/zinc/15/59/78/570155978.db2.gz PIIHDSAEAHLMEW-ZVHZXABRSA-N 1 2 456.571 5.268 40 30 JKEBLO CNc1nc(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329013608 570181705 /nfs/dbraw/zinc/18/17/05/570181705.db2.gz MRILRHVTVILWIY-UHFFFAOYSA-N 1 2 496.333 5.709 40 30 JKEBLO