smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)=CCc1cc([C@H]2CCc3ccc(O)cc3O2)c(CC=C(C)C)c(O)c1O ZINC000000899375 209278268 /nfs/dbraw/zinc/27/82/68/209278268.db2.gz QXHVECWDOBLWPW-JOCHJYFZSA-N 0 0 394.511 5.887 10 10 GKCERN Cc1ccnc(N[C@H](c2ccccc2)c2cc(Cl)c3cccnc3c2O)c1 ZINC000045944519 209195297 /nfs/dbraw/zinc/19/52/97/209195297.db2.gz NMWBEIHSDPNMLO-HXUWFJFHSA-N 0 0 375.859 5.499 10 10 GKCERN O=C1/C(=C/c2ccc(Cl)cc2)N=C(c2ccccc2)N1c1ccc(Cl)cc1 ZINC000005371626 204128214 /nfs/dbraw/zinc/12/82/14/204128214.db2.gz FHRZDGCIAAHSLZ-ZHZULCJRSA-N 0 0 393.273 5.828 10 10 GKCERN CC(=O)Nc1cccc(C2=NN(c3ccccc3)[C@H](c3ccc(N(C)C)cc3)C2)c1 ZINC000005283604 204123185 /nfs/dbraw/zinc/12/31/85/204123185.db2.gz DMLAMJBMZQUNHV-VWLOTQADSA-N 0 0 398.510 5.067 10 10 GKCERN O=[N+]([O-])c1ccc(/N=N/c2ccc(NCC(F)(F)C(F)F)cc2)c(Cl)c1 ZINC000005331383 204126042 /nfs/dbraw/zinc/12/60/42/204126042.db2.gz HAZTYTWCSBOGJI-GHVJWSGMSA-N 0 0 390.724 5.976 10 10 GKCERN CCC(C)(C)c1cc(N=Nc2ccccc2[N+](=O)[O-])c(O)c(C(C)(C)CC)c1 ZINC000005818931 204152975 /nfs/dbraw/zinc/15/29/75/204152975.db2.gz HHUOYYNHGMRSIF-VHXPQNKSSA-N 0 0 383.492 7.091 10 10 GKCERN CC(C)(C)C1=CC(=NNc2ccc(Br)cc2)C(=O)C(C(C)(C)C)=C1 ZINC000008557090 204278943 /nfs/dbraw/zinc/27/89/43/204278943.db2.gz KQZHTSUXVBJOGJ-FCQUAONHSA-N 0 0 389.337 7.165 10 10 GKCERN COc1ccc(N2C(=O)/C(=C\c3cccc4ccccc34)SC2=S)cc1 ZINC000009232256 204303813 /nfs/dbraw/zinc/30/38/13/204303813.db2.gz SVVVLVVQLRDJBZ-CPNJWEJPSA-N 0 0 377.490 5.254 10 10 GKCERN C[C@H](c1ccon1)N(C)Cc1cc(-c2ccnc3cc(Cl)ccc32)ccc1O ZINC000012211298 204384111 /nfs/dbraw/zinc/38/41/11/204384111.db2.gz DVCCOEDGGVMGPI-CQSZACIVSA-N 0 0 393.874 5.442 10 10 GKCERN Cc1ccc(O)c([C@H]2N(C(=O)c3ccc(Cl)cc3)c3ccccc3C2(C)C)c1 ZINC000036400457 205016817 /nfs/dbraw/zinc/01/68/17/205016817.db2.gz JBZTXUXDNJWPHR-JOCHJYFZSA-N 0 0 391.898 6.033 10 10 GKCERN Cc1cc2c(/C=C3\SC(=S)N(C)C3=O)c(-c3ccccc3)[nH]c2c(C)c1 ZINC000038163428 205035610 /nfs/dbraw/zinc/03/56/10/205035610.db2.gz ALQPGXYRXJWCAR-BOPFTXTBSA-N 0 0 378.522 5.283 10 10 GKCERN CN(C)c1ccc(CNc2cccc(NC(=O)c3ccccc3Cl)c2)cc1 ZINC000001063065 206347226 /nfs/dbraw/zinc/34/72/26/206347226.db2.gz DOTXIKVPQABVLI-UHFFFAOYSA-N 0 0 379.891 5.270 10 10 GKCERN C1=C[C@H]2c3ccc4ccccc4c3N[C@@H](c3ccc(OC4CSC4)cc3)[C@@H]2C1 ZINC000019891419 221461287 /nfs/dbraw/zinc/46/12/87/221461287.db2.gz NABCRLYCYNWQGM-AKFKNWHVSA-N 0 0 385.532 6.161 10 10 GKCERN COc1ccc(N2C(=O)/C(=C/c3ccc(Cl)c(Cl)c3)SC2=S)cc1 ZINC000033627706 221794597 /nfs/dbraw/zinc/79/45/97/221794597.db2.gz QWZSRBJTPDNHQV-DHDCSXOGSA-N 0 0 396.320 5.408 10 10 GKCERN COC(=O)c1ccc([C@H]2Nc3ccc(-c4ccccc4)cc3[C@@H]3C=CC[C@@H]32)cc1 ZINC000058929488 222056635 /nfs/dbraw/zinc/05/66/35/222056635.db2.gz CHEWPGNTSNCUDF-OTNCWRBYSA-N 0 0 381.475 5.967 10 10 GKCERN O=C1c2ccccc2C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc21 ZINC000095868198 222361054 /nfs/dbraw/zinc/36/10/54/222361054.db2.gz IYVCOWSPRAHZSW-QURGRASLSA-N 0 0 388.339 5.930 10 10 GKCERN CCN(CC)c1ccc(/N=N/c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1 ZINC000013466689 570755322 /nfs/dbraw/zinc/75/53/22/570755322.db2.gz BJOYZMOTHKNURR-WCWDXBQESA-N 0 0 390.236 7.274 10 10 GKCERN CCc1ccc(C(=O)C[C@H](c2ccccc2)C2C(=O)c3ccccc3C2=O)cc1 ZINC000105418863 212157778 /nfs/dbraw/zinc/15/77/78/212157778.db2.gz YGSVUTGXJUUZEP-JOCHJYFZSA-N 0 0 382.459 5.301 10 10 GKCERN Nc1c(C(=O)Oc2ccccc2)sc2nc(-c3ccco3)c3c(c12)CCCC3 ZINC000006399848 204177783 /nfs/dbraw/zinc/17/77/83/204177783.db2.gz IWDFRSZFYOILCK-UHFFFAOYSA-N 0 0 390.464 5.237 10 10 GKCERN CC(C)c1ccccc1NC(=S)NCc1ncc(C(F)(F)F)cc1Cl ZINC000098181336 211380208 /nfs/dbraw/zinc/38/02/08/211380208.db2.gz NWONYPTWYPQPNS-UHFFFAOYSA-N 0 0 387.858 5.364 10 10 GKCERN COC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(Br)cc1)N2 ZINC000005034248 570730962 /nfs/dbraw/zinc/73/09/62/570730962.db2.gz FBSXSUYXNQBFBZ-BXWFABGCSA-N 0 0 384.273 5.062 10 10 GKCERN CCCC[C@H]1SC(=S)N(c2ccc(Br)c(Cl)c2)C1=O ZINC000003615948 203823651 /nfs/dbraw/zinc/82/36/51/203823651.db2.gz JMBQEVHBTYVLJM-LLVKDONJSA-N 0 0 378.744 5.026 10 10 GKCERN O=[N+]([O-])c1ccc(/N=N/c2ccc(N3CCCCC3)cc2)c(Br)c1 ZINC000004455843 204045959 /nfs/dbraw/zinc/04/59/59/204045959.db2.gz QKDDBDKFXLVZJS-FMQUCBEESA-N 0 0 389.253 5.763 10 10 GKCERN Cc1ccc(N2C(=O)/C(=C/c3ccc(Cl)c(Cl)c3)SC2=S)cc1 ZINC000040867506 205074397 /nfs/dbraw/zinc/07/43/97/205074397.db2.gz JQCNFCUDLXFZNN-DHDCSXOGSA-N 0 0 380.321 5.708 10 10 GKCERN CNc1ccc2ccccc2c1/N=N/c1ccc(/N=N/c2cccc(C)c2)c(C)c1 ZINC000095936234 208239040 /nfs/dbraw/zinc/23/90/40/208239040.db2.gz JNMXMFUMHPRSSP-QAVVBOBSSA-N 0 0 393.494 8.329 10 10 GKCERN COC(=O)c1ccc(C)c2c1[C@H]1C=CC[C@H]1[C@H](c1ccccc1Br)N2 ZINC000004675512 220745148 /nfs/dbraw/zinc/74/51/48/220745148.db2.gz YZTJKXQLGGNVAF-LRDNONRASA-N 0 0 398.300 5.371 10 10 GKCERN Oc1c(O)c([C@@H](c2ccc(Cl)cc2)C(Cl)(Cl)Cl)ccc1Cl ZINC000000896331 560178933 /nfs/dbraw/zinc/17/89/33/560178933.db2.gz WCDSWTZUKCXFRE-LLVKDONJSA-N 0 0 386.489 5.907 10 10 in-vitro GKCERN CC(C)=CCc1cc([C@@H]2CCc3ccc(O)cc3O2)c(CC=C(C)C)c(O)c1O ZINC000004098326 560195439 /nfs/dbraw/zinc/19/54/39/560195439.db2.gz QXHVECWDOBLWPW-QFIPXVFZSA-N 0 0 394.511 5.887 10 10 biogenic,in-vitro GKCERN CCCCOC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2 ZINC000002959146 570320267 /nfs/dbraw/zinc/32/02/67/570320267.db2.gz LTFMDQOLBAUGDX-JQVVWYNYSA-N 0 0 392.455 5.378 10 10 GKCERN Nc1ccc(Oc2ccc(C(=O)c3ccc(Oc4ccc(N)cc4)cc3)cc2)cc1 ZINC000034276210 570532509 /nfs/dbraw/zinc/53/25/09/570532509.db2.gz LSDYQEILXDCDTR-UHFFFAOYSA-N 0 0 396.446 5.667 10 10 GKCERN COC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc(Br)cc1)N2 ZINC000005034255 570730688 /nfs/dbraw/zinc/73/06/88/570730688.db2.gz FBSXSUYXNQBFBZ-FCEWJHQRSA-N 0 0 384.273 5.062 10 10 GKCERN CCN1C(=O)/C(=C\C=C2\N(C)c3ccc4ccccc4c3C2(C)C)SC1=S ZINC000005867661 209620381 /nfs/dbraw/zinc/62/03/81/209620381.db2.gz KHOHSALKSMRNFY-PWDIZTEBSA-N 0 0 394.565 5.215 10 10 GKCERN CCn1c(-c2ccc(Cl)c(C)c2)csc1=Nc1ccc(F)c(Cl)c1 ZINC000002556062 209370302 /nfs/dbraw/zinc/37/03/02/209370302.db2.gz XQLUAHMWASLHSD-UHFFFAOYSA-O 0 0 382.311 6.220 10 10 GKCERN Cc1cc(Br)ccc1N=c1scc(-c2ccc(Cl)cc2)n1C ZINC000002557780 209369498 /nfs/dbraw/zinc/36/94/98/209369498.db2.gz AHJJTVZMZVEOHR-UHFFFAOYSA-O 0 0 394.745 5.708 10 10 GKCERN COc1ccc2ccccc2c1/C=C1/SC(=S)N(c2ccccc2)C1=O ZINC000001203675 209313655 /nfs/dbraw/zinc/31/36/55/209313655.db2.gz RTBPAETVSAEZHD-CPNJWEJPSA-N 0 0 377.490 5.254 10 10 GKCERN CCCCn1nc(C)c(C=C2SC(Nc3ccc(C)cc3)=NC2=O)c1Cl ZINC000096663339 209241978 /nfs/dbraw/zinc/24/19/78/209241978.db2.gz AJULRFLJDHXUIK-LFIBNONCSA-N 0 0 388.924 5.036 10 10 GKCERN CCCCOC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2 ZINC000005090869 204109340 /nfs/dbraw/zinc/10/93/40/204109340.db2.gz LTFMDQOLBAUGDX-IPJJNNNSSA-N 0 0 392.455 5.378 10 10 GKCERN CCOC(=O)C1=CS/C(=C2/c3cc(C)ccc3NC(C)(C)C2=S)S1 ZINC000033343091 204962512 /nfs/dbraw/zinc/96/25/12/204962512.db2.gz JBWZSYAGUVYCOD-SAPNQHFASA-N 0 0 377.556 5.122 10 10 GKCERN FC(F)(F)c1cccc2c1N[C@@H](c1ccc(Cl)cc1Cl)[C@H]1CC=C[C@@H]21 ZINC000059267054 205178658 /nfs/dbraw/zinc/17/86/58/205178658.db2.gz RKJGPCAFAAFUHB-BWACUDIHSA-N 0 0 384.228 6.839 10 10 GKCERN Cc1ccnc(N[C@@H](c2ccccc2)c2cc(Cl)c3cccnc3c2O)c1 ZINC000045944516 206264193 /nfs/dbraw/zinc/26/41/93/206264193.db2.gz NMWBEIHSDPNMLO-FQEVSTJZSA-N 0 0 375.859 5.499 10 10 GKCERN O=[N+]([O-])c1cc([C@H]2Nc3c(Cl)cc(Cl)cc3[C@H]3C=CC[C@@H]32)ccc1Cl ZINC000004689409 206542825 /nfs/dbraw/zinc/54/28/25/206542825.db2.gz FLOCAIFEUXAXLG-NVGCLXPQSA-N 0 0 395.673 6.382 10 10 GKCERN CNc1ccc2ccccc2c1/N=N\c1ccc(/N=N/c2cccc(C)c2)c(C)c1 ZINC000100411806 208377191 /nfs/dbraw/zinc/37/71/91/208377191.db2.gz JNMXMFUMHPRSSP-SWGBCSPSSA-N 0 0 393.494 8.329 10 10 GKCERN O=C(Nc1ccc(/N=N/c2ccccc2)cc1)C(c1ccccc1)c1ccccc1 ZINC000100038686 208370810 /nfs/dbraw/zinc/37/08/10/208370810.db2.gz JQDTUQURIFBFPX-ZQHSETAFSA-N 0 0 391.474 6.873 10 10 GKCERN CN1C(=O)C(=CC2=CC(=NNc3cccc(Cl)c3)C=CC2=O)SC1=S ZINC000103428962 208426622 /nfs/dbraw/zinc/42/66/22/208426622.db2.gz XMNNPRPPIJZUMF-KYOLTIPMSA-N 0 0 389.889 5.292 10 10 GKCERN O=[N+]([O-])c1cc(Cl)c2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1Cl)N2 ZINC000004689220 220748754 /nfs/dbraw/zinc/74/87/54/220748754.db2.gz UYJYAMYYKHLGAD-JKDFXYPNSA-N 0 0 395.673 6.382 10 10 GKCERN COC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1cccc(Br)c1)N2 ZINC000012469507 221199273 /nfs/dbraw/zinc/19/92/73/221199273.db2.gz LUIMDTSAEHIQGE-TXPKVOOTSA-N 0 0 384.273 5.062 10 10 GKCERN O=C1/C(=C/c2cccc(Cl)c2)SC(=S)N1CNc1cccc(Cl)c1 ZINC000003131940 570330033 /nfs/dbraw/zinc/33/00/33/570330033.db2.gz XQGAXINMAKWYNF-NVNXTCNLSA-N 0 0 395.336 5.264 10 10 GKCERN CC(=Cc1ccccc1)C=C1SC(Nc2ccccc2Br)=NC1=O ZINC000026779828 570437514 /nfs/dbraw/zinc/43/75/14/570437514.db2.gz IFZGFQFNJFOUNU-QKIOLIMFSA-N 0 0 399.313 5.478 10 10 GKCERN O=C1N=C(N2CCCCCC2)S/C1=C\c1cccc(Oc2ccccc2)c1 ZINC000048513132 570659284 /nfs/dbraw/zinc/65/92/84/570659284.db2.gz FHYPLORQDCPJKK-SILNSSARSA-N 0 0 378.497 5.325 10 10 GKCERN COC(=O)c1ccc(C)c2c1[C@H]1C=CC[C@H]1[C@H](c1ccc(Br)cc1)N2 ZINC000004675618 209509017 /nfs/dbraw/zinc/50/90/17/209509017.db2.gz FHZOQPDFTUUOAY-YRNRMSPPSA-N 0 0 398.300 5.371 10 10 GKCERN Cn1c(N=Nc2c(Nc3ccccc3)ccc3ccccc32)nc2ccccc21 ZINC000254457960 212137378 /nfs/dbraw/zinc/13/73/78/212137378.db2.gz OFQLSPXOOBTQCB-UHFFFAOYSA-N 0 0 377.451 6.886 10 10 GKCERN O=C1/C(=C\c2ccc(Cl)c(Cl)c2)C(c2ccccc2)=NN1c1ccccc1 ZINC000005279138 204123272 /nfs/dbraw/zinc/12/32/72/204123272.db2.gz COSPXQXZTZYSOX-AQTBWJFISA-N 0 0 393.273 5.828 10 10 GKCERN COc1ccc([C@H]2Nc3ccc(-c4ccccc4)cc3[C@@H]3C=CC[C@@H]32)cc1[N+](=O)[O-] ZINC000005738796 204148996 /nfs/dbraw/zinc/14/89/96/204148996.db2.gz VPXXBEOUQOEFIN-OHUGHZGNSA-N 0 0 398.462 6.097 10 10 GKCERN O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(C(=O)C(=O)c2ccccc2)cc1 ZINC000005870734 204154080 /nfs/dbraw/zinc/15/40/80/204154080.db2.gz KRXIWRSUTFPCPH-UHFFFAOYSA-N 0 0 398.245 5.311 10 10 GKCERN CC(C)(C)C1=CC(=NNc2ccc(Cl)c(Cl)c2)C(=O)C(C(C)(C)C)=C1 ZINC000008557089 204279867 /nfs/dbraw/zinc/27/98/67/204279867.db2.gz CUIPODVKEHZTFE-VHXPQNKSSA-N 0 0 379.331 7.709 10 10 GKCERN O=C1C(=CNc2ccc(Cl)cc2)SC(=S)N1c1ccc(Cl)cc1 ZINC000040869587 205074417 /nfs/dbraw/zinc/07/44/17/205074417.db2.gz NEILUNLHYAQAQW-ZROIWOOFSA-N 0 0 381.309 5.312 10 10 GKCERN COc1cccc([C@H]2CCN(Cc3ccccc3O)c3ccccc3S2)c1 ZINC000014976418 207037253 /nfs/dbraw/zinc/03/72/53/207037253.db2.gz BFHZEUOLIFAFMG-JOCHJYFZSA-N 0 0 377.509 5.645 10 10 GKCERN CCn1c(-c2ccc(Cl)cc2)csc1=Nc1cc(Cl)cc(Cl)c1 ZINC000002557748 220541689 /nfs/dbraw/zinc/54/16/89/220541689.db2.gz AZPAAUTYAZZANX-UHFFFAOYSA-O 0 0 384.739 6.426 10 10 GKCERN O=C(C(=NNc1cccc([N+](=O)[O-])c1)c1nc2ccccc2[nH]1)c1ccccc1 ZINC000006382995 220931873 /nfs/dbraw/zinc/93/18/73/220931873.db2.gz UGUIKBPIBTXUKF-WMBONIIHSA-N 0 0 385.383 5.639 10 10 GKCERN Cc1cc2c(n1-c1ccc(C(=O)NCCC3=CCCCC3)cc1)CC[C@@H](C)C2 ZINC000006877973 220974778 /nfs/dbraw/zinc/97/47/78/220974778.db2.gz FVUINYYDYPJDBY-GOSISDBHSA-N 0 0 376.544 5.531 10 10 GKCERN COc1ccc2c(c1)S[C@H](c1cccc(F)c1)CCN2CCCC(F)(F)F ZINC000015004044 221326192 /nfs/dbraw/zinc/32/61/92/221326192.db2.gz RGTJNWBBBNTRBE-SFHVURJKSA-N 0 0 399.453 6.220 10 10 GKCERN CC(=O)c1ccc(N=Nc2cc3c(cc2C)N(CCO)C(C)(C)C[C@@H]3C)cc1 ZINC000100210694 136189080 /nfs/dbraw/zinc/18/90/80/136189080.db2.gz PAKKTQQUDSXPRF-BDLILHNCSA-N 0 0 379.504 5.698 10 10 GKCERN Nc1ccc(CNc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c32)cc1 ZINC000053313422 222009195 /nfs/dbraw/zinc/00/91/95/222009195.db2.gz YEQBDZQJZDWCJS-UHFFFAOYSA-N 0 0 392.462 5.751 10 10 GKCERN COc1ccc(NC(=S)Nc2ccc(/N=N/c3ccc(C)cc3)cc2)cc1 ZINC000004065265 570356303 /nfs/dbraw/zinc/35/63/03/570356303.db2.gz ZUSRNFLQHIFRLS-OCOZRVBESA-N 0 0 376.485 6.228 10 10 GKCERN Cc1nn(C(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1/N=N/c1ccc(Cl)cc1 ZINC000004322197 570367776 /nfs/dbraw/zinc/36/77/76/570367776.db2.gz WZGZGHSVBHUADA-QZQOTICOSA-N 0 0 383.795 5.165 10 10 GKCERN COc1ccc(Cl)c2c1N[C@@H](c1ccc(Br)cc1)[C@@H]1CC=C[C@@H]21 ZINC000222478059 570412049 /nfs/dbraw/zinc/41/20/49/570412049.db2.gz OZJSNVHPBLWZER-LBTNJELSSA-N 0 0 390.708 5.938 10 10 GKCERN Oc1cc(C23CC4CC(CC(C4)C2)C3)cc(C23CC4CC(CC(C4)C2)C3)c1O ZINC000005888656 570460169 /nfs/dbraw/zinc/46/01/69/570460169.db2.gz PKKBIJZITFVFDY-UHFFFAOYSA-N 0 0 378.556 6.033 10 10 GKCERN FC(F)(F)c1cccc2c1N[C@@H](c1cccc(Cl)c1Cl)[C@H]1CC=C[C@H]21 ZINC000004045151 204024951 /nfs/dbraw/zinc/02/49/51/204024951.db2.gz CSFPPRMUOAYHKW-PSVSLLHZSA-N 0 0 384.228 6.839 10 10 GKCERN FC(F)(F)c1cccc2c1N[C@@H](c1cccc(Cl)c1Cl)[C@@H]1CC=C[C@H]21 ZINC000004045156 204025612 /nfs/dbraw/zinc/02/56/12/204025612.db2.gz CSFPPRMUOAYHKW-WVQJBOLRSA-N 0 0 384.228 6.839 10 10 GKCERN CCN1C(=O)/C(=C\c2ccccc2OCc2ccccc2Cl)SC1=S ZINC000005952467 204158851 /nfs/dbraw/zinc/15/88/51/204158851.db2.gz KJJWBVWNVZPKSQ-GZTJUZNOSA-N 0 0 389.929 5.140 10 10 GKCERN Cc1ccc2cc(C3=C/C(=C\c4ccc(Br)cc4)C(=O)O3)ccc2c1 ZINC000006883214 204220760 /nfs/dbraw/zinc/22/07/60/204220760.db2.gz OWIPOJAHNVGZMT-YBFXNURJSA-N 0 0 391.264 5.892 10 10 GKCERN COC(=O)c1ccc2c(c1C)N[C@@H](c1ccccc1Br)[C@H]1CC=C[C@@H]21 ZINC000059267113 206102289 /nfs/dbraw/zinc/10/22/89/206102289.db2.gz IFRPNXOAMBTASB-QEEYODRMSA-N 0 0 398.300 5.371 10 10 GKCERN CCN(CC)c1ccc([C@H]2c3ccccc3C=CN2C(=O)c2ccccc2)cc1 ZINC000066377825 206281684 /nfs/dbraw/zinc/28/16/84/206281684.db2.gz SMOWKNYSKDVJAX-VWLOTQADSA-N 0 0 382.507 5.749 10 10 GKCERN CCc1ccc(C(=O)C[C@@H](c2ccccc2)C2C(=O)c3ccccc3C2=O)cc1 ZINC000105418859 206304157 /nfs/dbraw/zinc/30/41/57/206304157.db2.gz YGSVUTGXJUUZEP-QFIPXVFZSA-N 0 0 382.459 5.301 10 10 GKCERN CC(C)(C)C1=CC(=NNc2ccc(Br)cc2)C(=O)C(C(C)(C)C)=C1 ZINC000100030321 211381844 /nfs/dbraw/zinc/38/18/44/211381844.db2.gz KQZHTSUXVBJOGJ-GHVJWSGMSA-N 0 0 389.337 7.165 10 10 GKCERN O=C1/C(=C/c2cccc3ccccc23)SC(=S)N1c1ccc(Cl)cc1 ZINC000006890627 206690566 /nfs/dbraw/zinc/69/05/66/206690566.db2.gz MDBCBUGBPHGSJF-PDGQHHTCSA-N 0 0 381.909 5.899 10 10 GKCERN CC(C)(C)c1cc(N=Nc2cccc(Cl)c2Cl)c(O)c(C(C)(C)C)c1 ZINC000100030378 208369663 /nfs/dbraw/zinc/36/96/63/208369663.db2.gz WKGHHKSBPRHOJW-WCWDXBQESA-N 0 0 379.331 7.709 10 10 GKCERN Cc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000248034152 209030886 /nfs/dbraw/zinc/03/08/86/209030886.db2.gz IWNVRZIOOVHWQE-NOZRDPDXSA-N 0 0 383.495 5.303 10 10 GKCERN O=[N+]([O-])c1cc(Cl)cc2c1N[C@@H](c1cccc3ccccc31)[C@H]1CC=C[C@@H]21 ZINC000006244146 570473985 /nfs/dbraw/zinc/47/39/85/570473985.db2.gz LAVBCEMUKMOIPN-MMOPVJDHSA-N 0 0 376.843 6.228 10 10 GKCERN COC(=O)c1ccc(C)c2c1[C@H]1C=CC[C@@H]1[C@H](c1ccccc1Br)N2 ZINC000004675509 209508780 /nfs/dbraw/zinc/50/87/80/209508780.db2.gz YZTJKXQLGGNVAF-PJSUUKDQSA-N 0 0 398.300 5.371 10 10 GKCERN COC(=O)c1ccc(C)c2c1[C@H]1C=CC[C@H]1[C@H](c1cccc(Br)c1)N2 ZINC000004675233 209508704 /nfs/dbraw/zinc/50/87/04/209508704.db2.gz LKIDKUHISJOOEA-YRNRMSPPSA-N 0 0 398.300 5.371 10 10 GKCERN Oc1ccc2ccccc2c1N=Nc1[nH]nc(-c2ccccc2)c1Br ZINC000255976191 209222305 /nfs/dbraw/zinc/22/23/05/209222305.db2.gz HGAQYVVBVQVSMW-UHFFFAOYSA-N 0 0 393.244 6.113 10 10 GKCERN CC(=O)Nc1cc(N(C)C)ccc1/N=N/c1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000005226529 204121222 /nfs/dbraw/zinc/12/12/22/204121222.db2.gz QLSWMQCFIXZLBS-GHVJWSGMSA-N 0 0 395.341 5.053 10 10 GKCERN O=[N+]([O-])c1cc(Cl)cc2c1N[C@H](c1cccc3ccccc31)[C@H]1CC=C[C@@H]21 ZINC000006244145 204173110 /nfs/dbraw/zinc/17/31/10/204173110.db2.gz LAVBCEMUKMOIPN-PLMTUMEDSA-N 0 0 376.843 6.228 10 10 GKCERN Cc1ccc(O)c([C@@H]2N(C(=O)c3ccc(Cl)cc3)c3ccccc3C2(C)C)c1 ZINC000036400458 205015648 /nfs/dbraw/zinc/01/56/48/205015648.db2.gz JBZTXUXDNJWPHR-QFIPXVFZSA-N 0 0 391.898 6.033 10 10 GKCERN FC(F)(F)c1cccc2c1N[C@@H](c1ccc(Cl)cc1Cl)[C@@H]1CC=C[C@@H]21 ZINC000059267055 205178035 /nfs/dbraw/zinc/17/80/35/205178035.db2.gz RKJGPCAFAAFUHB-PSTGCABASA-N 0 0 384.228 6.839 10 10 GKCERN CCCCCCc1ccc(N=Nc2ccc(I)cc2)cc1 ZINC000301054628 206194072 /nfs/dbraw/zinc/19/40/72/206194072.db2.gz DDCYEFZYMIPQOH-UHFFFAOYSA-N 0 0 392.284 6.829 10 10 GKCERN CCCC[C@@H]1SC(=S)N(c2ccc(Br)c(Cl)c2)C1=O ZINC000003615946 206292986 /nfs/dbraw/zinc/29/29/86/206292986.db2.gz JMBQEVHBTYVLJM-NSHDSACASA-N 0 0 378.744 5.026 10 10 GKCERN CCCC[C@H](CC)CN1C(=O)/C(=C\C2=Cc3ccccc3OC2)SC1=S ZINC000102840179 211416681 /nfs/dbraw/zinc/41/66/81/211416681.db2.gz KDJVYWXZKDHXNL-UZUMKDMXSA-N 0 0 387.570 5.423 10 10 GKCERN Cc1cc2c(n1-c1ccc(C(=O)NCCC3=CCCCC3)cc1)CC[C@H](C)C2 ZINC000006877972 206689269 /nfs/dbraw/zinc/68/92/69/206689269.db2.gz FVUINYYDYPJDBY-SFHVURJKSA-N 0 0 376.544 5.531 10 10 GKCERN O=C1NC(=S)S/C1=C/c1ccc(OCc2c(Cl)cccc2Cl)cc1 ZINC000059272257 207784013 /nfs/dbraw/zinc/78/40/13/207784013.db2.gz YPGDSZLDFDWJHA-OVCLIPMQSA-N 0 0 396.320 5.061 10 10 GKCERN CCCCn1nc(C)c(C=C2SC(Nc3ccc(C)cc3)=NC2=O)c1Cl ZINC000013098910 221261095 /nfs/dbraw/zinc/26/10/95/221261095.db2.gz AJULRFLJDHXUIK-WJDWOHSUSA-N 0 0 388.924 5.036 10 10 GKCERN CCOC(=O)c1nn(-c2cccc(Cl)c2)c(/N=N\c2ccccc2)c1OC ZINC000033895438 221796486 /nfs/dbraw/zinc/79/64/86/221796486.db2.gz DAYRMRXPFNRZEV-DQRAZIAOSA-N 0 0 384.823 5.126 10 10 GKCERN Oc1c(O)c([C@H](c2ccc(Cl)cc2)C(Cl)(Cl)Cl)ccc1Cl ZINC000000896330 560178971 /nfs/dbraw/zinc/17/89/71/560178971.db2.gz WCDSWTZUKCXFRE-NSHDSACASA-N 0 0 386.489 5.907 10 10 in-vitro GKCERN CCN(CC)c1ccc2c(c1)O[C@]1(C=C2)Oc2ccccc2C=C1c1ccccc1 ZINC000005139484 204113402 /nfs/dbraw/zinc/11/34/02/204113402.db2.gz KDMXIQJIVFETAO-MHZLTWQESA-N 0 0 395.502 6.268 10 10 GKCERN COc1ccc2c(c1)S[C@@H](c1cccc(F)c1)CCN2CCCC(F)(F)F ZINC000015004047 204554068 /nfs/dbraw/zinc/55/40/68/204554068.db2.gz RGTJNWBBBNTRBE-GOSISDBHSA-N 0 0 399.453 6.220 10 10 GKCERN CCOC(=O)c1cccc2c1N[C@@H](c1ccc(Br)cc1)[C@H]1CC=C[C@H]21 ZINC000036040340 205003110 /nfs/dbraw/zinc/00/31/10/205003110.db2.gz QDOXXQOPOMYSKZ-BXWFABGCSA-N 0 0 398.300 5.452 10 10 GKCERN COC(=O)c1ccc2c(c1C)N[C@@H](c1ccc(Br)cc1)[C@@H]1CC=C[C@@H]21 ZINC000059267120 206103042 /nfs/dbraw/zinc/10/30/42/206103042.db2.gz LSGBAOYLKDLXLX-HLIPFELVSA-N 0 0 398.300 5.371 10 10 GKCERN c1sc(=Nc2ccccc2)n(-c2ccccc2)c1-c1ccc2ccccc2c1 ZINC000002243781 206404992 /nfs/dbraw/zinc/40/49/92/206404992.db2.gz KXRXNYWLJPPUDY-UHFFFAOYSA-O 0 0 379.508 6.589 10 10 GKCERN CCC(C)(C)c1cc(N=Nc2ccccc2[N+](=O)[O-])c(O)c(C(C)(C)CC)c1 ZINC000100292819 211385744 /nfs/dbraw/zinc/38/57/44/211385744.db2.gz HHUOYYNHGMRSIF-WCWDXBQESA-N 0 0 383.492 7.091 10 10 GKCERN FC(F)(F)c1cccc2c1N[C@@H](c1ccc(Cl)cc1Cl)[C@H]1CC=C[C@H]21 ZINC000004675417 220745668 /nfs/dbraw/zinc/74/56/68/220745668.db2.gz RKJGPCAFAAFUHB-NVGCLXPQSA-N 0 0 384.228 6.839 10 10 GKCERN CC(=O)c1ccc(N=Nc2cc3c(cc2C)N(CCO)C(C)(C)C[C@H]3C)cc1 ZINC000100210686 136189098 /nfs/dbraw/zinc/18/90/98/136189098.db2.gz PAKKTQQUDSXPRF-JPUQDIAOSA-N 0 0 379.504 5.698 10 10 GKCERN COC(=O)c1ccc2c(c1C)N[C@@H](c1ccccc1Br)[C@@H]1CC=C[C@@H]21 ZINC000059267114 222055913 /nfs/dbraw/zinc/05/59/13/222055913.db2.gz IFRPNXOAMBTASB-STXHMFSFSA-N 0 0 398.300 5.371 10 10 GKCERN CCN(CC)c1ccc(/N=N\c2c(Cl)cc(C(F)(F)F)cc2Cl)cc1 ZINC000100210671 570268888 /nfs/dbraw/zinc/26/88/88/570268888.db2.gz BJOYZMOTHKNURR-VHXPQNKSSA-N 0 0 390.236 7.274 10 10 GKCERN Fc1c(F)c(F)c2c(nc3ccccc3c2Nc2ccc(Cl)cc2)c1F ZINC000005604842 570448781 /nfs/dbraw/zinc/44/87/81/570448781.db2.gz GKPLXXJBYSSADQ-UHFFFAOYSA-N 0 0 376.740 6.341 10 10 GKCERN CN(C)c1ccc(CN(Cc2ccccc2)C(=S)Nc2ccccc2)cc1 ZINC000058981890 570736980 /nfs/dbraw/zinc/73/69/80/570736980.db2.gz CJBHLPVCYIRHNH-UHFFFAOYSA-N 0 0 375.541 5.152 10 10 GKCERN CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1 ZINC000013739084 210086287 /nfs/dbraw/zinc/08/62/87/210086287.db2.gz UDJMBDBYNARJBN-UYRXBGFRSA-N 0 0 396.368 5.772 10 10 GKCERN