smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1cccc3ccccc31)N2 ZINC000001207064 563379191 /nfs/dbraw/zinc/37/91/91/563379191.db2.gz YHMTYRYWRWHSTG-LEEZEASISA-N 0 0 339.438 5.869 10 10 EKCERN c1ccc(/N=N/c2c(-c3ccccc3)noc2-c2ccccc2)cc1 ZINC000003895541 201583639 /nfs/dbraw/zinc/58/36/39/201583639.db2.gz GYGIUKUOUWVNJL-GHVJWSGMSA-N 0 0 325.371 6.424 10 10 EKCERN Fc1ccccc1[C@H]1Nc2ccc(Br)cc2[C@H]2C=CC[C@H]21 ZINC000004003422 210099066 /nfs/dbraw/zinc/09/90/66/210099066.db2.gz ADLLQAZLWSMOCI-JCGVRSQUSA-N 0 0 344.227 5.415 10 10 EKCERN Fc1ccccc1[C@H]1Nc2ccc(Br)cc2[C@H]2C=CC[C@@H]21 ZINC000004003423 210098678 /nfs/dbraw/zinc/09/86/78/210098678.db2.gz ADLLQAZLWSMOCI-LXIYXOSZSA-N 0 0 344.227 5.415 10 10 EKCERN Fc1cccc2c1N[C@@H](c1ccc(Br)cc1)[C@H]1CC=C[C@H]21 ZINC000004110483 210121733 /nfs/dbraw/zinc/12/17/33/210121733.db2.gz ZJOZRARVXSEVIT-ZQIUZPCESA-N 0 0 344.227 5.415 10 10 EKCERN Cc1ccc([N+](=O)[O-])c2c1N[C@H](c1ccc(Cl)cc1)[C@H]1CC=C[C@H]21 ZINC000004151458 210133874 /nfs/dbraw/zinc/13/38/74/210133874.db2.gz BSTCQUUIQSJXHQ-YZVOILCLSA-N 0 0 340.810 5.383 10 10 EKCERN Cc1ccc([N+](=O)[O-])c2c1N[C@@H](c1ccc(Cl)cc1)[C@H]1CC=C[C@H]21 ZINC000004151459 210133600 /nfs/dbraw/zinc/13/36/00/210133600.db2.gz BSTCQUUIQSJXHQ-DOXZYTNZSA-N 0 0 340.810 5.383 10 10 EKCERN Cc1ccc([N+](=O)[O-])c2c1N[C@H](c1ccc(Cl)cc1)[C@@H]1CC=C[C@H]21 ZINC000004151460 210134553 /nfs/dbraw/zinc/13/45/53/210134553.db2.gz BSTCQUUIQSJXHQ-QMTMVMCOSA-N 0 0 340.810 5.383 10 10 EKCERN Fc1cccc2c1N[C@@H](c1ccc(Cl)cc1Cl)[C@H]1CC=C[C@H]21 ZINC000004268922 210156862 /nfs/dbraw/zinc/15/68/62/210156862.db2.gz FXSAPFFJWKDYGD-NVGCLXPQSA-N 0 0 334.221 5.959 10 10 EKCERN Fc1cccc2c1N[C@@H](c1ccc(Cl)cc1Cl)[C@@H]1CC=C[C@H]21 ZINC000004268926 210157042 /nfs/dbraw/zinc/15/70/42/210157042.db2.gz FXSAPFFJWKDYGD-XWCIJXRUSA-N 0 0 334.221 5.959 10 10 EKCERN Clc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cccc3ccccc31)N2 ZINC000004492023 201603023 /nfs/dbraw/zinc/60/30/23/201603023.db2.gz OBNCSWAOEBOXHV-LRXVAGHRSA-N 0 0 331.846 6.320 10 10 EKCERN CN(C)c1ccc(C(c2cccs2)c2ccc(N(C)C)cc2)cc1 ZINC000004523072 210213649 /nfs/dbraw/zinc/21/36/49/210213649.db2.gz UPRXGDYQEMAUCS-UHFFFAOYSA-N 0 0 336.504 5.060 10 10 EKCERN COc1ccc(Cl)c2c1N[C@@H](c1ccccc1F)[C@H]1CC=C[C@H]21 ZINC000004689722 210249744 /nfs/dbraw/zinc/24/97/44/210249744.db2.gz SELXXTASQCWDBB-OAVHHTNSSA-N 0 0 329.802 5.314 10 10 EKCERN O=[N+]([O-])c1cc(Cl)c2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1cccc(F)c1)N2 ZINC000004690308 210248822 /nfs/dbraw/zinc/24/88/22/210248822.db2.gz ITWOEUKZIACVRE-ZQIUZPCESA-N 0 0 344.773 5.214 10 10 EKCERN O=C(Nc1ccc(/N=N/c2ccccc2)cc1)c1ccc(F)c(F)c1 ZINC000004748396 210268890 /nfs/dbraw/zinc/26/88/90/210268890.db2.gz OTQMKUSRBBBBBO-WCWDXBQESA-N 0 0 337.329 5.633 10 10 EKCERN O=[N+]([O-])c1cccc2c1N[C@@H](c1cccc3ccccc31)[C@H]1CC=C[C@H]21 ZINC000004758693 210272305 /nfs/dbraw/zinc/27/23/05/210272305.db2.gz GXEYAHWHGILHHG-MDKPJZGXSA-N 0 0 342.398 5.575 10 10 EKCERN CC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1cccc3ccccc31)N2 ZINC000005024331 563519303 /nfs/dbraw/zinc/51/93/03/563519303.db2.gz YHMTYRYWRWHSTG-PTLVVNQVSA-N 0 0 339.438 5.869 10 10 EKCERN CCN(CC)c1ccc2c(c1)O[C@]1(C=C2)Oc2ccccc2C=C1C ZINC000005139483 210398791 /nfs/dbraw/zinc/39/87/91/210398791.db2.gz WTUILHKBEDHSAX-QFIPXVFZSA-N 0 0 333.431 5.131 10 10 EKCERN CCN(CC)c1ccc2c(c1)O[C@@]1(C=C2)Oc2ccccc2C=C1C ZINC000005139487 210398849 /nfs/dbraw/zinc/39/88/49/210398849.db2.gz WTUILHKBEDHSAX-JOCHJYFZSA-N 0 0 333.431 5.131 10 10 EKCERN COC(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000005141051 210398712 /nfs/dbraw/zinc/39/87/12/210398712.db2.gz XPQUXNYKZKQDIQ-UHFFFAOYSA-N 0 0 343.386 5.310 10 10 EKCERN O=C1/C(=C/c2ccccc2)C=C(c2ccccc2)N1Cc1ccccc1 ZINC000005368570 201361257 /nfs/dbraw/zinc/36/12/57/201361257.db2.gz IPXQLTKDYGPVNQ-CJLVFECKSA-N 0 0 337.422 5.154 10 10 EKCERN Cc1c(Cl)ccc2c1N[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H]1CC=C[C@H]21 ZINC000005536854 201654368 /nfs/dbraw/zinc/65/43/68/201654368.db2.gz GWTKXDBWMKGEHN-DOXZYTNZSA-N 0 0 340.810 5.383 10 10 EKCERN Cc1c(Cl)ccc2c1N[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CC=C[C@H]21 ZINC000005536864 210482997 /nfs/dbraw/zinc/48/29/97/210482997.db2.gz GWTKXDBWMKGEHN-KHYOSLBOSA-N 0 0 340.810 5.383 10 10 EKCERN Cc1ccc([C@H]2Nc3c([N+](=O)[O-])cc(C)c(C)c3[C@@H]3C=CC[C@@H]32)cc1 ZINC000005740434 563548484 /nfs/dbraw/zinc/54/84/84/563548484.db2.gz PUHNXMQLZRMICU-FUHIMQAGSA-N 0 0 334.419 5.347 10 10 EKCERN Cc1ccc([C@H]2Nc3c(cc(Cl)cc3[N+](=O)[O-])[C@@H]3C=CC[C@@H]32)cc1 ZINC000006214822 563561239 /nfs/dbraw/zinc/56/12/39/563561239.db2.gz BDITUEXWDHOJFJ-RVKKMQEKSA-N 0 0 340.810 5.383 10 10 EKCERN O=[N+]([O-])c1cc(Cl)cc2c1N[C@@H](c1ccc(F)cc1)[C@H]1CC=C[C@@H]21 ZINC000006221880 563561752 /nfs/dbraw/zinc/56/17/52/563561752.db2.gz GXMLEMDQLWITRI-KEYYUXOJSA-N 0 0 344.773 5.214 10 10 EKCERN Fc1ccc(-c2csc(=Nc3ccccc3)n2-c2ccccc2)cc1 ZINC000006269694 210610123 /nfs/dbraw/zinc/61/01/23/210610123.db2.gz OJMNBSDGCRUWDI-UHFFFAOYSA-O 0 0 347.438 5.575 10 10 EKCERN O=C(CCc1ccccc1)Nc1ccc(/N=N/c2ccccc2)cc1 ZINC000006274839 210610748 /nfs/dbraw/zinc/61/07/48/210610748.db2.gz HGJLORFGGVCZFM-WCWDXBQESA-N 0 0 329.403 5.673 10 10 EKCERN CCC1=CC(=NNc2cc(C)ccc2C)C(=O)C(Br)=C1 ZINC000006398300 210628968 /nfs/dbraw/zinc/62/89/68/210628968.db2.gz VMYFKPIEZPUEPC-VHEBQXMUSA-N 0 0 333.229 5.749 10 10 EKCERN CCC1=CC(=NNc2ccc(C)c(C)c2)C(=O)C(Br)=C1 ZINC000006398322 210629017 /nfs/dbraw/zinc/62/90/17/210629017.db2.gz WCEIXDFXLPKJOA-VHEBQXMUSA-N 0 0 333.229 5.749 10 10 EKCERN CCC1=CC(=NNc2ccc(OC)cc2)C(=O)C(Br)=C1 ZINC000006398379 210628853 /nfs/dbraw/zinc/62/88/53/210628853.db2.gz LYRXMNHOIWEEFG-ISLYRVAYSA-N 0 0 335.201 5.141 10 10 EKCERN CCOc1ccc(NN=C2C=C(CC)C=C(Br)C2=O)cc1 ZINC000006398390 201680645 /nfs/dbraw/zinc/68/06/45/201680645.db2.gz FMEYWQVOSXHSRW-VHEBQXMUSA-N 0 0 349.228 5.531 10 10 EKCERN CCC1=CC(=NNc2cccc(OC)c2)C(=O)C(Br)=C1 ZINC000006398423 210628608 /nfs/dbraw/zinc/62/86/08/210628608.db2.gz CUQTZQIPJAPHNW-ISLYRVAYSA-N 0 0 335.201 5.141 10 10 EKCERN CC(C)(C)C1=CC(=NNc2ccc(F)cc2)C(=O)C(C(C)(C)C)=C1 ZINC000008557093 210965608 /nfs/dbraw/zinc/96/56/08/210965608.db2.gz KVPHQFMTBKRQNS-FCQUAONHSA-N 0 0 328.431 6.542 10 10 EKCERN Cc1ccc(NN=C2C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)cc1C ZINC000012403401 211368955 /nfs/dbraw/zinc/36/89/55/211368955.db2.gz CJCUXZFNVUMQCV-VHXPQNKSSA-N 0 0 338.495 7.019 10 10 EKCERN Oc1ccc2ccccc2c1CNc1ccc(Br)cc1F ZINC000019907976 212081733 /nfs/dbraw/zinc/08/17/33/212081733.db2.gz BZTHTFPDHRXBGA-UHFFFAOYSA-N 0 0 346.199 5.059 10 10 EKCERN Cc1noc(/C=C/c2ccc([N+](=O)[O-])cc2)c1/N=N/c1ccccc1 ZINC000020294734 212117179 /nfs/dbraw/zinc/11/71/79/212117179.db2.gz PQCAXZXWBJTXSP-NKLQRROOSA-N 0 0 334.335 5.477 10 10 EKCERN CCc1ccc(-c2csc3ncnc(Nc4ccc(N)cc4)c23)cc1 ZINC000020321801 202038073 /nfs/dbraw/zinc/03/80/73/202038073.db2.gz PBPVUENJGFAECB-UHFFFAOYSA-N 0 0 346.459 5.247 10 10 EKCERN Oc1ccccc1CNc1c(Cl)cc(Br)cc1Cl ZINC000020505710 212141078 /nfs/dbraw/zinc/14/10/78/212141078.db2.gz FTTNZUWEXZAENC-UHFFFAOYSA-N 0 0 347.039 5.074 10 10 EKCERN CC[C@@H](Nc1ccccc1Cl)c1cc(Br)ccc1O ZINC000021055424 212203450 /nfs/dbraw/zinc/20/34/50/212203450.db2.gz UCJYTDOUQGESCO-CYBMUJFWSA-N 0 0 340.648 5.371 10 10 EKCERN CC[C@H](Nc1ccccc1Cl)c1cc(Br)ccc1O ZINC000021055428 212202856 /nfs/dbraw/zinc/20/28/56/212202856.db2.gz UCJYTDOUQGESCO-ZDUSSCGKSA-N 0 0 340.648 5.371 10 10 EKCERN Oc1ccc(Cl)cc1CNc1cc(Cl)c(Cl)cc1Cl ZINC000021793966 212250096 /nfs/dbraw/zinc/25/00/96/212250096.db2.gz GHHHCJFNEABZQL-UHFFFAOYSA-N 0 0 337.033 5.618 10 10 EKCERN Cc1cc(NCc2c(O)ccc3ccccc32)ccc1Br ZINC000021812678 212253772 /nfs/dbraw/zinc/25/37/72/212253772.db2.gz JTRJSPJDMQGAHW-UHFFFAOYSA-N 0 0 342.236 5.228 10 10 EKCERN O=C([O-])/C=C/c1ccccc1Nc1c2ccccc2[nH+]c2ccccc21 ZINC000026841882 202149570 /nfs/dbraw/zinc/14/95/70/202149570.db2.gz ZZQKIPRBBJSMCG-BUHFOSPRSA-N 0 0 340.382 5.229 10 10 EKCERN O=C([O-])/C=C/c1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000026935438 202150068 /nfs/dbraw/zinc/15/00/68/202150068.db2.gz LMVFFUJWDFBQPK-SDNWHVSQSA-N 0 0 340.382 5.229 10 10 EKCERN Cc1ccc2nc(N=NNc3nc4ccc(C)cc4s3)sc2c1 ZINC000027587050 202157430 /nfs/dbraw/zinc/15/74/30/202157430.db2.gz AYECARGYTILBED-UHFFFAOYSA-N 0 0 339.449 5.056 10 10 EKCERN COc1ccc(/C=C2\C=C(c3ccc4cc(C)ccc4c3)OC2=O)cc1 ZINC000033314040 212922154 /nfs/dbraw/zinc/92/21/54/212922154.db2.gz UFNNRMXENBVSIJ-UDWIEESQSA-N 0 0 342.394 5.138 10 10 EKCERN COc1cccc(/C=C2\C=C(c3ccc4cc(C)ccc4c3)OC2=O)c1 ZINC000033314045 212921697 /nfs/dbraw/zinc/92/16/97/212921697.db2.gz YKUSKZXNBUSMOQ-RGVLZGJSSA-N 0 0 342.394 5.138 10 10 EKCERN COc1ccc(Cl)c2c1N[C@@H](c1cccc(Cl)c1)[C@H]1CC=C[C@H]21 ZINC000036040335 213058073 /nfs/dbraw/zinc/05/80/73/213058073.db2.gz LOQFRSMQFWDUQO-DEYYWGMASA-N 0 0 346.257 5.829 10 10 EKCERN COc1ccc(Cl)c2c1N[C@@H](c1cccc(Cl)c1)[C@@H]1CC=C[C@H]21 ZINC000036040338 213057761 /nfs/dbraw/zinc/05/77/61/213057761.db2.gz LOQFRSMQFWDUQO-IYOUNJFTSA-N 0 0 346.257 5.829 10 10 EKCERN C[C@H]([NH2+]Cc1cc(Cl)cc(Cl)c1[O-])c1ccc(Cl)s1 ZINC000036992327 213128710 /nfs/dbraw/zinc/12/87/10/213128710.db2.gz BDHZTDREPPROTQ-ZETCQYMHSA-N 0 0 336.671 5.265 10 10 EKCERN C[C@@H]([NH2+]Cc1cc(Cl)cc(Cl)c1[O-])c1ccc(Cl)s1 ZINC000036992328 213128072 /nfs/dbraw/zinc/12/80/72/213128072.db2.gz BDHZTDREPPROTQ-SSDOTTSWSA-N 0 0 336.671 5.265 10 10 EKCERN CC[C@H](Nc1ccc(Br)cc1Cl)c1ccccc1O ZINC000037392229 213143671 /nfs/dbraw/zinc/14/36/71/213143671.db2.gz GIOPEXLNVUGLPN-ZDUSSCGKSA-N 0 0 340.648 5.371 10 10 EKCERN CC[C@@H](Nc1ccc(Br)cc1Cl)c1ccccc1O ZINC000037392230 213143665 /nfs/dbraw/zinc/14/36/65/213143665.db2.gz GIOPEXLNVUGLPN-CYBMUJFWSA-N 0 0 340.648 5.371 10 10 EKCERN Oc1ccc(Cl)cc1CNc1ccc(Br)cc1Cl ZINC000037392243 213143612 /nfs/dbraw/zinc/14/36/12/213143612.db2.gz NPBGAQCZHHNRCX-UHFFFAOYSA-N 0 0 347.039 5.074 10 10 EKCERN CC(=C/c1ccccc1)/C=C1\SC(=S)N(C2CCCCC2)C1=O ZINC000038159731 213204283 /nfs/dbraw/zinc/20/42/83/213204283.db2.gz XKSQHZXDDYGMGP-PNKQLNASSA-N 0 0 343.517 5.167 10 10 EKCERN CC1=CC(=NNc2ccc(NN=C3C=CC(=O)C=C3C)cc2)C=CC1=O ZINC000038612122 213218027 /nfs/dbraw/zinc/21/80/27/213218027.db2.gz JCQDQWMRANMFIK-MBALSZOMSA-N 0 0 346.390 6.545 10 10 EKCERN CCN(CC)c1ccc(N=Nc2cc(-c3ccccc3)n[nH]2)c(C)c1 ZINC000038646036 213218979 /nfs/dbraw/zinc/21/89/79/213218979.db2.gz XNKQOXQNQKLHLN-XTQSDGFTSA-N 0 0 333.439 5.647 10 10 EKCERN CCN(c1ccco1)c1ccc(N=Nc2ccc(F)cn2)c(O)c1 ZINC000039127494 213231706 /nfs/dbraw/zinc/23/17/06/213231706.db2.gz ZJOFMMVCGSEGRP-MRCUWXFGSA-N 0 0 326.331 5.093 10 10 EKCERN Clc1cc(N2CCCC2)ccc1OC12CC3CC(CC(C3)C1)C2 ZINC000039239936 213232580 /nfs/dbraw/zinc/23/25/80/213232580.db2.gz KALQCPAUZYNIRF-UHFFFAOYSA-N 0 0 331.887 5.288 10 10 EKCERN c1sc(=Nc2ccccc2)n(-c2ccccc2)c1-c1ccccc1 ZINC000040176350 213279073 /nfs/dbraw/zinc/27/90/73/213279073.db2.gz HAFRCFZWBMTRDZ-UHFFFAOYSA-O 0 0 329.448 5.435 10 10 EKCERN Cc1cc(C)cc(N2C(=O)S/C(=C\c3ccccc3)C2=S)c1 ZINC000040846388 213393032 /nfs/dbraw/zinc/39/30/32/213393032.db2.gz PPINRBWHQZQOTQ-WJDWOHSUSA-N 0 0 325.458 5.345 10 10 EKCERN CN(C)c1ccc(/C=C/c2ccc(-c3nc4ccccc4o3)cc2)cc1 ZINC000059097819 214613651 /nfs/dbraw/zinc/61/36/51/214613651.db2.gz RPQUKCCHIPURTA-BQYQJAHWSA-N 0 0 340.426 5.731 10 10 EKCERN Nc1ccc(Oc2ccnc3cc(C(F)(F)F)c(Cl)cc32)cc1 ZINC000072237302 216075910 /nfs/dbraw/zinc/07/59/10/216075910.db2.gz HQNBJNSKUCVWQD-UHFFFAOYSA-N 0 0 338.716 5.282 10 10 EKCERN Nc1ccc(Nc2ccnc3cc(C(F)(F)F)c(Cl)cc32)cc1 ZINC000072237304 203183771 /nfs/dbraw/zinc/18/37/71/203183771.db2.gz NWDJKTOSXBGZRF-UHFFFAOYSA-N 0 0 337.732 5.233 10 10 EKCERN CN(C)c1ccccc1C=C1c2ccccc2CCc2ccccc21 ZINC000098178015 203986697 /nfs/dbraw/zinc/98/66/97/203986697.db2.gz ZJHLVXBCEMZZHS-UHFFFAOYSA-N 0 0 325.455 5.440 10 10 EKCERN CN(C)c1cccc(C=C2c3ccccc3CCc3ccccc32)c1 ZINC000098178016 219086304 /nfs/dbraw/zinc/08/63/04/219086304.db2.gz CLIUDKYUWIQEKL-UHFFFAOYSA-N 0 0 325.455 5.440 10 10 EKCERN CN(C)c1ccc(C=C2c3ccccc3CCc3ccccc32)cc1 ZINC000098178017 219086741 /nfs/dbraw/zinc/08/67/41/219086741.db2.gz XVTBZFIXOZHBTQ-UHFFFAOYSA-N 0 0 325.455 5.440 10 10 EKCERN CC(C)(C)C1=CC(=NNc2ccc(Cl)cc2)C(=O)C(C(C)(C)C)=C1 ZINC000100030307 219089086 /nfs/dbraw/zinc/08/90/86/219089086.db2.gz VLHRLPFRXNXMKU-GHVJWSGMSA-N 0 0 344.886 7.056 10 10 EKCERN Cc1ccc(NN=C2C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)cc1C ZINC000100030311 219088809 /nfs/dbraw/zinc/08/88/09/219088809.db2.gz CJCUXZFNVUMQCV-WCWDXBQESA-N 0 0 338.495 7.019 10 10 EKCERN CC(C)(C)C1=CC(=NNc2ccc(F)cc2)C(=O)C(C(C)(C)C)=C1 ZINC000100030323 219088959 /nfs/dbraw/zinc/08/89/59/219088959.db2.gz KVPHQFMTBKRQNS-GHVJWSGMSA-N 0 0 328.431 6.542 10 10 EKCERN COc1ccc(NN=C2C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)cc1 ZINC000100030327 219088906 /nfs/dbraw/zinc/08/89/06/219088906.db2.gz LBGCRRHFLYYUAE-GHVJWSGMSA-N 0 0 340.467 6.411 10 10 EKCERN CC(=O)Nc1ccc(NN=C2C=C(c3ccccc3)C=CC2=O)cc1 ZINC000100051421 219089286 /nfs/dbraw/zinc/08/92/86/219089286.db2.gz HMDMKWUYPKVKNM-GHVJWSGMSA-N 0 0 331.375 5.433 10 10 EKCERN Cc1cc(N=Nc2ccc(Cl)cc2[N+](=O)[O-])c(O)c(C(C)(C)C)c1 ZINC000100328332 219096472 /nfs/dbraw/zinc/09/64/72/219096472.db2.gz VCXHQNDCECCAOQ-VXPUYCOJSA-N 0 0 347.802 5.975 10 10 EKCERN O=[N+]([O-])c1cc(Cl)ccc1N=Nc1c(O)ccc2ccccc21 ZINC000100355353 219097339 /nfs/dbraw/zinc/09/73/39/219097339.db2.gz FHEFMHNVEBIQDW-HNENSFHCSA-N 0 0 327.727 5.522 10 10 EKCERN Cc1[nH]c2ccccc2c1/N=N\C1=C[C@H](C)N(C)N1c1ccccc1 ZINC000100371409 219097842 /nfs/dbraw/zinc/09/78/42/219097842.db2.gz XJUJIYDKQZUKFL-CTAWMCJQSA-N 0 0 331.423 5.157 10 10 EKCERN CCN(CC)c1ccc(N=Nc2cc(-c3ccccc3)n[nH]2)c(C)c1 ZINC000103823461 204087611 /nfs/dbraw/zinc/08/76/11/204087611.db2.gz XNKQOXQNQKLHLN-LNVKXUELSA-N 0 0 333.439 5.647 10 10 EKCERN CC1=CC(=NNc2ccc(NC(=O)c3ccccc3)cc2)C(=O)C=C1 ZINC000103840071 219326409 /nfs/dbraw/zinc/32/64/09/219326409.db2.gz HDKQOAPPVFUKFN-FCQUAONHSA-N 0 0 331.375 5.368 10 10 EKCERN O=C1C=CC(=NNc2ccc(N=Nc3cccc([N+](=O)[O-])c3)cc2)C=C1 ZINC000103842212 219326516 /nfs/dbraw/zinc/32/65/16/219326516.db2.gz HFFLNPOQMNVCOC-ZEINVRMVSA-N 0 0 347.334 6.131 10 10 EKCERN O=C1C=CC(=NNc2ccc(N=Nc3cccc([N+](=O)[O-])c3)cc2)C=C1 ZINC000103842216 204087710 /nfs/dbraw/zinc/08/77/10/204087710.db2.gz HFFLNPOQMNVCOC-YDRPFESOSA-N 0 0 347.334 6.131 10 10 EKCERN O=C1C=CC(=NNc2ccc(N=Nc3cccc([N+](=O)[O-])c3)cc2)C=C1 ZINC000103842222 219326364 /nfs/dbraw/zinc/32/63/64/219326364.db2.gz HFFLNPOQMNVCOC-AFQFZPALSA-N 0 0 347.334 6.131 10 10 EKCERN Oc1c(Br)cccc1CNc1cc(Cl)ccc1Cl ZINC000103950154 204091022 /nfs/dbraw/zinc/09/10/22/204091022.db2.gz DMVNNNCKFZEXKX-UHFFFAOYSA-N 0 0 347.039 5.074 10 10 EKCERN CCc1ccc2oc(-c3ccc(OCc4ccc(N)cc4)cc3)nc2c1 ZINC000226294710 535833737 /nfs/dbraw/zinc/83/37/37/535833737.db2.gz WNKPNLWWMGGWNX-UHFFFAOYSA-N 0 0 344.414 5.218 10 10 EKCERN Cc1cc2nc(-c3ccc(OCc4ccc(N)cc4)cc3)oc2cc1C ZINC000226294720 242094923 /nfs/dbraw/zinc/09/49/23/242094923.db2.gz ZWUDCBDNBAJVEH-UHFFFAOYSA-N 0 0 344.414 5.273 10 10 EKCERN Cc1cc2nc(-c3ccc(OCc4ccc(N)cc4)cc3)oc2c(C)c1 ZINC000226294728 242094697 /nfs/dbraw/zinc/09/46/97/242094697.db2.gz JROWRBMVEFPYBS-UHFFFAOYSA-N 0 0 344.414 5.273 10 10 EKCERN Nc1ccc(COc2ccc(-c3nc4ccccc4s3)cc2)cc1 ZINC000226294749 242093979 /nfs/dbraw/zinc/09/39/79/242093979.db2.gz HTGJDPNRPNDPRH-UHFFFAOYSA-N 0 0 332.428 5.125 10 10 EKCERN O=C(Nc1ccc(Oc2cccc3ccccc32)cc1)C(F)(F)F ZINC000226306822 205125630 /nfs/dbraw/zinc/12/56/30/205125630.db2.gz BQEMEKUCQQFSAC-UHFFFAOYSA-N 0 0 331.293 5.133 10 10 EKCERN Nc1ccc(NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)cc1 ZINC000227157498 205174467 /nfs/dbraw/zinc/17/44/67/205174467.db2.gz XLIMAUZUXMCVTL-UHFFFAOYSA-N 0 0 347.201 5.088 10 10 EKCERN Nc1ccc(NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1 ZINC000227157552 242123022 /nfs/dbraw/zinc/12/30/22/242123022.db2.gz LCYRRJLAMQONMG-UHFFFAOYSA-N 0 0 347.201 5.088 10 10 EKCERN CCN(CC)c1ccc(N=Nc2nc3ccc(OC)cc3s2)cc1 ZINC000254506536 244044670 /nfs/dbraw/zinc/04/46/70/244044670.db2.gz QPNBYKOUCCEXOD-UHFFFAOYSA-N 0 0 340.452 5.567 10 10 EKCERN c1ccc(N=Nc2c(-c3ccccc3)noc2-c2ccccc2)cc1 ZINC000255975461 201190766 /nfs/dbraw/zinc/19/07/66/201190766.db2.gz GYGIUKUOUWVNJL-UHFFFAOYSA-N 0 0 325.371 6.424 10 10 EKCERN O=[N+]([O-])c1cc(Cl)ccc1N=Nc1c(O)ccc2ccccc21 ZINC000257351463 244584040 /nfs/dbraw/zinc/58/40/40/244584040.db2.gz FHEFMHNVEBIQDW-UHFFFAOYSA-N 0 0 327.727 5.522 10 10 EKCERN