smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccccc1NC(=O)/C(C#N)=C\c1ccc(N(C)C)o1 ZINC000002749497 264004120 /nfs/dbraw/zinc/00/41/20/264004120.db2.gz OPZQKVQCBWIGHG-BENRWUELSA-N 0 0 311.341 2.900 10 50 DFGERN Cc1ccccc1NC(=O)C(=O)NN=Cc1ccccc1Cl ZINC000254761379 427223242 /nfs/dbraw/zinc/22/32/42/427223242.db2.gz XQDQVDVUJJSABQ-UHFFFAOYSA-N 0 0 315.760 2.737 10 50 DFGERN CC(=NNC(=O)c1ccco1)c1ccc(NC(=O)C2CC2)cc1 ZINC000254870257 427224476 /nfs/dbraw/zinc/22/44/76/427224476.db2.gz RYUDCGUBCHWPDG-UHFFFAOYSA-N 0 0 311.341 2.782 10 50 DFGERN O=CC1=C(Br)CCN(C(=O)OCc2ccccc2)C1 ZINC000095616870 185382567 /nfs/dbraw/zinc/38/25/67/185382567.db2.gz OHHZAROQJLJONA-UHFFFAOYSA-N 0 0 324.174 2.877 10 50 DFGERN CCC(=O)Nc1ccc(C(=O)NN=Cc2ccc(F)cc2)cc1 ZINC000008567861 398374178 /nfs/dbraw/zinc/37/41/78/398374178.db2.gz PDGLBKDMFPNIAR-UHFFFAOYSA-N 0 0 313.332 2.938 10 50 DFGERN Cc1ccc(C)n1/C(C#N)=C(/C#N)NC(=O)c1ccc(F)cc1 ZINC000033470352 264009947 /nfs/dbraw/zinc/00/99/47/264009947.db2.gz UFCDKOGFRPKOLO-NXVVXOECSA-N 0 0 308.316 2.890 10 50 DFGERN CCOC(=O)c1cc(Br)cnc1CBr ZINC000238304298 398377617 /nfs/dbraw/zinc/37/76/17/398377617.db2.gz BIUBFADHNONGGX-UHFFFAOYSA-N 0 0 322.984 2.916 10 50 DFGERN CS/C(Br)=C(/C#N)C(=O)NCc1ccccc1 ZINC000006408218 264004651 /nfs/dbraw/zinc/00/46/51/264004651.db2.gz PBVXHSDPLWWNTD-KHPPLWFESA-N 0 0 311.204 2.796 10 50 DFGERN N#C/C(=C/c1ccc(Br)o1)C(=O)NCc1ccco1 ZINC000040889335 264015690 /nfs/dbraw/zinc/01/56/90/264015690.db2.gz TVGQEAWRXIHJFG-TWGQIWQCSA-N 0 0 321.130 2.858 10 50 DFGERN COC(=O)c1ccc(C=NNC(=O)[C@H]2C[C@H]2c2ccccc2)cc1 ZINC000254622933 427222593 /nfs/dbraw/zinc/22/25/93/427222593.db2.gz BTUTZQCSYLDOAN-IRXDYDNUSA-N 0 0 322.364 2.727 10 50 DFGERN CCC(=O)Nc1ccc(C(=O)NN=Cc2cccc(O)c2)cc1 ZINC000008567869 398374262 /nfs/dbraw/zinc/37/42/62/398374262.db2.gz KBFODGSFPPWUHD-UHFFFAOYSA-N 0 0 311.341 2.505 10 50 DFGERN COc1ccc(C)cc1C(=O)NNC(=S)Nc1ccccc1 ZINC000028618336 398474349 /nfs/dbraw/zinc/47/43/49/398474349.db2.gz CHRMXAVIRBBUHZ-UHFFFAOYSA-N 0 0 315.398 2.635 10 50 DFGERN COc1cc(Br)c(OC)c(C(=O)Cl)c1OC ZINC000141141415 398894229 /nfs/dbraw/zinc/89/42/29/398894229.db2.gz NMMPPJMYVSIOJE-UHFFFAOYSA-N 0 0 309.543 2.854 10 50 DFGERN CC(=NNC(=O)c1ccncc1)c1cccc(NC(=O)C2CC2)c1 ZINC000254761860 427222107 /nfs/dbraw/zinc/22/21/07/427222107.db2.gz KKYLYXIIMFFNCA-UHFFFAOYSA-N 0 0 322.368 2.584 10 50 DFGERN CC1=C(C#N)C(=O)N(C)C(=O)C1=CNc1cccc2ccccc21 ZINC000101233877 264901909 /nfs/dbraw/zinc/90/19/09/264901909.db2.gz DYJCVSKQUUZABM-LFIBNONCSA-N 0 0 317.348 2.974 10 50 DFGERN COc1ccccc1C=NNC(=O)c1ccc(Br)o1 ZINC000254801269 427224705 /nfs/dbraw/zinc/22/47/05/427224705.db2.gz VWBJYXMEEPEEGR-UHFFFAOYSA-N 0 0 323.146 2.815 10 50 DFGERN CC(=NNC(=O)C1CC1)c1ccc(NC(=O)c2ccco2)cc1 ZINC000004144886 398348525 /nfs/dbraw/zinc/34/85/25/398348525.db2.gz WEYAHXKRQRQUKE-UHFFFAOYSA-N 0 0 311.341 2.782 10 50 DFGERN CC(C)(C)n1nnc(Cc2ccc(CBr)cc2)n1 ZINC000034405564 398548449 /nfs/dbraw/zinc/54/84/49/398548449.db2.gz ZKDLFDZHPAXFJV-UHFFFAOYSA-N 0 0 309.211 2.914 10 50 DFGERN Cc1ccc(S(=O)(=O)OCCCCBr)cc1 ZINC000059964463 399114746 /nfs/dbraw/zinc/11/47/46/399114746.db2.gz WAHLNJDDAMWVHF-UHFFFAOYSA-N 0 0 307.209 2.875 10 50 DFGERN N#Cc1ccc(/C=N\NC(=O)COc2ccc(Cl)cc2)cc1 ZINC000033329733 264025101 /nfs/dbraw/zinc/02/51/01/264025101.db2.gz PLUFZSRSCHQHQD-GRSHGNNSSA-N 0 0 313.744 2.741 10 50 DFGERN O=C(NN=Cc1cccc([N+](=O)[O-])c1)c1cccc2cc[nH]c21 ZINC000006660477 398356175 /nfs/dbraw/zinc/35/61/75/398356175.db2.gz CNSBVLDLBBVAKM-UHFFFAOYSA-N 0 0 308.297 2.840 10 50 DFGERN CCOc1ccc(C=NNC(=O)CNc2ccccc2C)cc1 ZINC000016667919 398402418 /nfs/dbraw/zinc/40/24/18/398402418.db2.gz UUSQRJKENDIQKU-UHFFFAOYSA-N 0 0 311.385 2.956 10 50 DFGERN Cc1cccc(C(=O)NN=Cc2coc3ccccc3c2=O)c1 ZINC000015933692 425784074 /nfs/dbraw/zinc/78/40/74/425784074.db2.gz HGQBKZNJIPYKRJ-UHFFFAOYSA-N 0 0 306.321 2.865 10 50 DFGERN Cc1ccccc1NCC(=O)NN=Cc1ccc(N(C)C)cc1 ZINC000016362963 398400473 /nfs/dbraw/zinc/40/04/73/398400473.db2.gz AUVDTWPKQUDGQK-UHFFFAOYSA-N 0 0 310.401 2.623 10 50 DFGERN CCOC(=O)c1ccccc1[C@@H](Br)C(=O)OCC ZINC000034645324 398548313 /nfs/dbraw/zinc/54/83/13/398548313.db2.gz DMRQDZQVZWPPEF-LLVKDONJSA-N 0 0 315.163 2.862 10 50 DFGERN COc1cc(Br)c(O)c(C(=O)CBr)c1 ZINC000167780514 398995013 /nfs/dbraw/zinc/99/50/13/398995013.db2.gz NHPIOEWOPKGECD-UHFFFAOYSA-N 0 0 323.968 2.741 10 50 DFGERN N#C/C(=C/c1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1 ZINC000033389571 264016330 /nfs/dbraw/zinc/01/63/30/264016330.db2.gz HVWWVMVGGXJMBU-ZSOIEALJSA-N 0 0 313.334 2.754 10 50 DFGERN CCOP(=S)(OCC)Oc1ncn(-c2ccccc2)n1 ZINC000002014879 560185749 /nfs/dbraw/zinc/18/57/49/560185749.db2.gz AMFGTOFWMRQMEM-UHFFFAOYSA-N 0 0 313.319 2.944 10 50 in-vitro DFGERN C[C@H]1CCCC[C@H]1NC(=O)/C(C#N)=C/c1ccc([N+](=O)[O-])o1 ZINC000005784592 269890201 /nfs/dbraw/zinc/89/02/01/269890201.db2.gz HRSUSJHRQFSVAN-AMUUTIQOSA-N 0 0 303.318 2.790 10 50 DFGERN COc1cccc2c1C(=O)c1c(O)c(CCl)ccc1C2=O ZINC000036430872 398553169 /nfs/dbraw/zinc/55/31/69/398553169.db2.gz RLKMJFLQDDMUPF-UHFFFAOYSA-N 0 0 302.713 2.915 10 50 DFGERN Cc1ccc(NCC(=O)N/N=C/c2ccc(C#N)cc2)c(C)c1 ZINC000000583549 269919009 /nfs/dbraw/zinc/91/90/09/269919009.db2.gz BFNWXSMPZRAHBV-SRZZPIQSSA-N 0 0 306.369 2.737 10 50 DFGERN N#C/C(=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)C(N)=O ZINC000006221501 264015762 /nfs/dbraw/zinc/01/57/62/264015762.db2.gz YNTGIYJDMXTYDU-ZROIWOOFSA-N 0 0 323.308 2.566 10 50 DFGERN N#C/C(=C/c1ccc(O)c(O)c1)C(=O)N1CCc2ccccc21 ZINC000033350329 264016001 /nfs/dbraw/zinc/01/60/01/264016001.db2.gz MYKCTDWWIWGLHW-ZROIWOOFSA-N 0 0 306.321 2.594 10 50 DFGERN O=C(NN=Cc1ccccc1F)c1ccc(Br)o1 ZINC000254757317 427221966 /nfs/dbraw/zinc/22/19/66/427221966.db2.gz JYOIUDIUZAVKBI-UHFFFAOYSA-N 0 0 311.110 2.945 10 50 DFGERN NN(C(=O)c1ccccc1)C(=O)c1ccc(Br)cc1 ZINC000140597047 398891281 /nfs/dbraw/zinc/89/12/81/398891281.db2.gz RYUCPQBBPISBKS-UHFFFAOYSA-N 0 0 319.158 2.605 10 50 DFGERN COc1ccc2ncc(Cl)c(C(=O)CBr)c2n1 ZINC000145138653 426258931 /nfs/dbraw/zinc/25/89/31/426258931.db2.gz FEFDQDQNEUTTFJ-UHFFFAOYSA-N 0 0 315.554 2.869 10 50 DFGERN O=C(COc1ccccc1Cl)NN=Cc1cccc(O)c1 ZINC000254349487 427218715 /nfs/dbraw/zinc/21/87/15/427218715.db2.gz QNIJIUHLQSQSCZ-UHFFFAOYSA-N 0 0 304.733 2.575 10 50 DFGERN CC(=NNC(=O)COc1ccc(Cl)cc1C)c1ccccn1 ZINC000254346854 427220554 /nfs/dbraw/zinc/22/05/54/427220554.db2.gz CBSANVYRRJVQIC-UHFFFAOYSA-N 0 0 317.776 2.963 10 50 DFGERN COC(=O)c1ccc(C=NNC(=O)[C@H]2C[C@@H]2c2ccccc2)cc1 ZINC000254622934 427221493 /nfs/dbraw/zinc/22/14/93/427221493.db2.gz BTUTZQCSYLDOAN-SJORKVTESA-N 0 0 322.364 2.727 10 50 DFGERN CC(=NNC(=O)[C@@H](O)c1ccccc1)c1ccc(Cl)s1 ZINC000254872357 427224390 /nfs/dbraw/zinc/22/43/90/427224390.db2.gz WDSNZUMTSLDKRM-ZDUSSCGKSA-N 0 0 308.790 2.975 10 50 DFGERN COc1ccc(Br)c(O)c1C(=O)CBr ZINC000033823409 398546507 /nfs/dbraw/zinc/54/65/07/398546507.db2.gz BVFQOLCIMBLWSI-UHFFFAOYSA-N 0 0 323.968 2.741 10 50 DFGERN CC(=NNC(=O)[C@@H]1C[C@@H]1c1ccccc1)c1ccc(O)c(O)c1 ZINC000254472677 427220564 /nfs/dbraw/zinc/22/05/64/427220564.db2.gz UGMWCWVDEWGSFI-HUUCEWRRSA-N 0 0 310.353 2.742 10 50 DFGERN O=C(NN=Cc1cc2c(cc1Cl)OCO2)c1ccc(F)cc1 ZINC000254823955 427225326 /nfs/dbraw/zinc/22/53/26/427225326.db2.gz FSKJWLSBSHYMQX-UHFFFAOYSA-N 0 0 320.707 2.972 10 50 DFGERN COc1cc(C=NNC(=O)c2cccs2)cc(OC)c1OC ZINC000016981008 398403211 /nfs/dbraw/zinc/40/32/11/398403211.db2.gz OUTTYHVTODCCFB-UHFFFAOYSA-N 0 0 320.370 2.538 10 50 DFGERN CCOC(=O)c1ccccc1[C@H](Br)C(=O)OCC ZINC000034645323 398548266 /nfs/dbraw/zinc/54/82/66/398548266.db2.gz DMRQDZQVZWPPEF-NSHDSACASA-N 0 0 315.163 2.862 10 50 DFGERN N#Cc1ccc(/C=N\NC(=O)CNc2ccccc2Cl)cc1 ZINC000033329461 264025157 /nfs/dbraw/zinc/02/51/57/264025157.db2.gz NAIJLMUJWKEYIJ-JMIUGGIZSA-N 0 0 312.760 2.774 10 50 DFGERN CCOC(=O)/C(=C\c1cccn1C)N1C=CC=CC1=C(C#N)C#N ZINC000257173078 266239075 /nfs/dbraw/zinc/23/90/75/266239075.db2.gz CERILZVRCFXGOG-GZTJUZNOSA-N 0 0 320.352 2.616 10 50 DFGERN O=C(NN=Cc1cccc(O)c1)c1ccc(Br)o1 ZINC000254441375 427219141 /nfs/dbraw/zinc/21/91/41/427219141.db2.gz NVIGUAIJBGUWHS-UHFFFAOYSA-N 0 0 309.119 2.512 10 50 DFGERN COc1ccc(Br)cc1C=NNC(=O)c1ccco1 ZINC000254523347 427221518 /nfs/dbraw/zinc/22/15/18/427221518.db2.gz ICKUWLDXBAHOLN-UHFFFAOYSA-N 0 0 323.146 2.815 10 50 DFGERN CC(=NNC(=O)Cc1c(F)cccc1Cl)c1cccnc1 ZINC000254622295 427222308 /nfs/dbraw/zinc/22/23/08/427222308.db2.gz HWHVBOHDTOXCNX-UHFFFAOYSA-N 0 0 305.740 2.957 10 50 DFGERN CC(=NNC(=O)[C@H](O)c1ccccc1)c1ccc(Cl)s1 ZINC000254872356 427225408 /nfs/dbraw/zinc/22/54/08/427225408.db2.gz WDSNZUMTSLDKRM-CYBMUJFWSA-N 0 0 308.790 2.975 10 50 DFGERN CC(=NNC(=O)c1ccccn1)c1cccc(NC(=O)C2CC2)c1 ZINC000254838392 427225284 /nfs/dbraw/zinc/22/52/84/427225284.db2.gz GNKOHFXYVPZYSC-UHFFFAOYSA-N 0 0 322.368 2.584 10 50 DFGERN COc1ccc(Cl)cc1C(=O)NN=C(C)c1ccccn1 ZINC000254790230 427225518 /nfs/dbraw/zinc/22/55/18/427225518.db2.gz BOAXGIXVMMKQOT-UHFFFAOYSA-N 0 0 303.749 2.898 10 50 DFGERN COC(=O)c1ccc(C=NNC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1 ZINC000254622931 427222877 /nfs/dbraw/zinc/22/28/77/427222877.db2.gz BTUTZQCSYLDOAN-DLBZAZTESA-N 0 0 322.364 2.727 10 50 DFGERN O=C(NN=Cc1ccncc1)c1ccc(Br)cc1 ZINC000006829006 398356311 /nfs/dbraw/zinc/35/63/11/398356311.db2.gz OLYGSKHOGRVGIE-UHFFFAOYSA-N 0 0 304.147 2.608 10 50 DFGERN CCn1ncc(/C=C(/C#N)C(=O)Nc2ccccc2OC)c1C ZINC000033694416 263989244 /nfs/dbraw/zinc/98/92/44/263989244.db2.gz LRMMCBXEDYBSNV-LCYFTJDESA-N 0 0 310.357 2.766 10 50 DFGERN COc1cc(/C=C(/C#N)C(N)=O)ccc1OCc1ccc(C)cc1 ZINC000033315416 263998096 /nfs/dbraw/zinc/99/80/96/263998096.db2.gz AVNXYKBHOWXLNQ-SXGWCWSVSA-N 0 0 322.364 2.975 10 50 DFGERN COc1ccccc1NC(=O)/C(C#N)=C\c1c(C)nn(C)c1C ZINC000002744160 264004294 /nfs/dbraw/zinc/00/42/94/264004294.db2.gz PMUPJTSXWSRDNS-LCYFTJDESA-N 0 0 310.357 2.591 10 50 DFGERN CC(=NNC(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(O)c(O)c1 ZINC000254472849 427220287 /nfs/dbraw/zinc/22/02/87/427220287.db2.gz UGMWCWVDEWGSFI-LSDHHAIUSA-N 0 0 310.353 2.742 10 50 DFGERN COc1ccc(C=C(C#N)c2n[nH]c(=O)c3ccccc32)cc1 ZINC000005696209 264000311 /nfs/dbraw/zinc/00/03/11/264000311.db2.gz CQVKCLMFGWZLBU-JLHYYAGUSA-N 0 0 303.321 2.996 10 50 DFGERN O=C(OCCCl)c1ccccc1I ZINC000143953555 426257415 /nfs/dbraw/zinc/25/74/15/426257415.db2.gz FPZGRSIGUJRNHS-UHFFFAOYSA-N 0 0 310.518 2.687 10 50 DFGERN CC(=NNC(=O)[C@H]1C[C@@H]1c1ccccc1)c1ccc(O)c(O)c1 ZINC000254472673 427219060 /nfs/dbraw/zinc/21/90/60/427219060.db2.gz UGMWCWVDEWGSFI-CABCVRRESA-N 0 0 310.353 2.742 10 50 DFGERN Cc1nn(C)c(C(=O)NN=Cc2ccc(Cl)s2)c1Cl ZINC000254312416 427220645 /nfs/dbraw/zinc/22/06/45/427220645.db2.gz LIUXJTHOOQMDMO-UHFFFAOYSA-N 0 0 317.201 2.861 10 50 DFGERN O=C(CCl)Nc1c(Cl)cccc1COC(=O)CCl ZINC000141568264 398895437 /nfs/dbraw/zinc/89/54/37/398895437.db2.gz DTQGEOWWVSUDIX-UHFFFAOYSA-N 0 0 310.564 2.799 10 50 DFGERN COc1ccc(NC(=O)/C(C#N)=C\c2cccnc2)c(OC)c1 ZINC000006569238 264002371 /nfs/dbraw/zinc/00/23/71/264002371.db2.gz UCHINQUKAWFYOB-JYRVWZFOSA-N 0 0 309.325 2.644 10 50 DFGERN Cc1ccc(CNC(=O)/C(C#N)=C/c2ccc3c(c2)OCO3)cc1 ZINC000002759291 264010011 /nfs/dbraw/zinc/01/00/11/264010011.db2.gz AEKHOFPIGVVXCX-LZYBPNLTSA-N 0 0 320.348 2.947 10 50 DFGERN COc1cc(C=NNC(=O)Cc2cccs2)cc(Cl)c1O ZINC000254565793 427222176 /nfs/dbraw/zinc/22/21/76/427222176.db2.gz FWWKDJPYYBIAJZ-UHFFFAOYSA-N 0 0 324.789 2.809 10 50 DFGERN O=C(NN=Cc1cccnc1)c1ccc(Br)cc1 ZINC000001877762 398346744 /nfs/dbraw/zinc/34/67/44/398346744.db2.gz VPIOBXSOYPIULO-UHFFFAOYSA-N 0 0 304.147 2.608 10 50 DFGERN CC(=O)[C@@H]1C/C(=N/NC(N)=O)[C@H](C)[C@@H](Cc2ccccc2)C1 ZINC000036056573 398551949 /nfs/dbraw/zinc/55/19/49/398551949.db2.gz BHPBRBNOQRVGTP-ORCZDICNSA-N 0 0 301.390 2.505 10 50 DFGERN COc1ccc(Cn2cc(C(=O)[C@H](C)Br)cn2)cc1 ZINC000142078890 398897382 /nfs/dbraw/zinc/89/73/82/398897382.db2.gz KTMJGPVXBCFMAU-JTQLQIEISA-N 0 0 323.190 2.906 10 50 DFGERN N#C/C(=C/c1ccc(N2CCCC2)o1)C(=O)NCc1ccco1 ZINC000034367261 264015663 /nfs/dbraw/zinc/01/56/63/264015663.db2.gz FESDQGRENMSUNO-RAXLEYEMSA-N 0 0 311.341 2.696 10 50 DFGERN N#CC(=Cc1c[nH]nc1-c1ccccc1)C(=O)NCc1ccco1 ZINC000002768431 264016762 /nfs/dbraw/zinc/01/67/62/264016762.db2.gz NYSSOJASDJJEDP-NTEUORMPSA-N 0 0 318.336 2.893 10 50 DFGERN CC(=NNC(=O)c1ccc(Br)cc1)c1cccnc1 ZINC000254618512 427221667 /nfs/dbraw/zinc/22/16/67/427221667.db2.gz NFYDLSZURGNFKI-UHFFFAOYSA-N 0 0 318.174 2.998 10 50 DFGERN CC(=NNC(=O)COc1ccc(Cl)cc1C)c1ccncc1 ZINC000254870263 427224095 /nfs/dbraw/zinc/22/40/95/427224095.db2.gz RYOJIAHJOKOSSF-UHFFFAOYSA-N 0 0 317.776 2.963 10 50 DFGERN COc1ccc(Cl)cc1C(=O)NN=C(C)c1ccncc1 ZINC000254882999 427225738 /nfs/dbraw/zinc/22/57/38/427225738.db2.gz GLDASTNKGMSLNX-UHFFFAOYSA-N 0 0 303.749 2.898 10 50 DFGERN N#Cc1ccc(/C=N/NC(=O)COc2ccc(Cl)cc2)cc1 ZINC000000585243 264024750 /nfs/dbraw/zinc/02/47/50/264024750.db2.gz PLUFZSRSCHQHQD-VXLYETTFSA-N 0 0 313.744 2.741 10 50 DFGERN CC(=NNC(=O)c1ccncc1)c1ccc(NC(=O)C2CC2)cc1 ZINC000254385485 427219995 /nfs/dbraw/zinc/21/99/95/427219995.db2.gz MDGMKIJJGTXWKM-UHFFFAOYSA-N 0 0 322.368 2.584 10 50 DFGERN COC(=O)c1ccc(C=NNC(=O)[C@@H]2C[C@@H]2c2ccccc2)cc1 ZINC000254622932 427222440 /nfs/dbraw/zinc/22/24/40/427222440.db2.gz BTUTZQCSYLDOAN-IAGOWNOFSA-N 0 0 322.364 2.727 10 50 DFGERN COc1ccc(C(C)=NNC(=O)Cc2ccccc2)c(OC)c1 ZINC000000059794 398345315 /nfs/dbraw/zinc/34/53/15/398345315.db2.gz FKHMLYQIFRASIA-UHFFFAOYSA-N 0 0 312.369 2.787 10 50 DFGERN Cc1ccc(/C=C(/C#N)C(=O)NCc2ccc3c(c2)OCO3)o1 ZINC000020407258 264009969 /nfs/dbraw/zinc/00/99/69/264009969.db2.gz XQZZNOVYPAJZQT-QPEQYQDCSA-N 0 0 310.309 2.540 10 50 DFGERN CCC(=O)Nc1ccc(C(=O)NN=Cc2ccc(O)cc2)cc1 ZINC000008567863 398374266 /nfs/dbraw/zinc/37/42/66/398374266.db2.gz UOJWHTIQXSWANW-UHFFFAOYSA-N 0 0 311.341 2.505 10 50 DFGERN CCOC(=O)C1=CN2CCSC2=C(C#N)[C@@H]1c1ccco1 ZINC000095117466 264899606 /nfs/dbraw/zinc/89/96/06/264899606.db2.gz KBWGAUAXWBAMDL-ZDUSSCGKSA-N 0 0 302.355 2.608 10 50 DFGERN CC(=NNC(=O)COc1ccc(Cl)cc1C)c1cccnc1 ZINC000254434908 427219936 /nfs/dbraw/zinc/21/99/36/427219936.db2.gz RSEDRTQDMXTZDC-UHFFFAOYSA-N 0 0 317.776 2.963 10 50 DFGERN CCc1ccc[n+](C2=Nc3ccccc3[N-]C2=C(C#N)C#N)c1 ZINC000012524488 263988398 /nfs/dbraw/zinc/98/83/98/263988398.db2.gz QTUCVGDPCXYPMR-UHFFFAOYSA-N 0 0 300.345 2.842 10 50 DFGERN N#C/C(=C/c1c[nH]c2ccccc12)C(=O)NCc1cccnc1 ZINC000040570590 264014975 /nfs/dbraw/zinc/01/49/75/264014975.db2.gz VBYUNQKQHVGCQY-ZSOIEALJSA-N 0 0 302.337 2.786 10 50 DFGERN N#C/C(=C/c1ccccc1[N+](=O)[O-])c1nnc2n1CCCCC2 ZINC000005716822 264015406 /nfs/dbraw/zinc/01/54/06/264015406.db2.gz YKRYZRSUDYJJBT-RAXLEYEMSA-N 0 0 309.329 2.977 10 50 DFGERN N#C/C(=C/c1ccc(O)c(O)c1)C(=O)OCCc1cccs1 ZINC000034738136 264015872 /nfs/dbraw/zinc/01/58/72/264015872.db2.gz KCGLTUBCAGZLHP-WQLSENKSSA-N 0 0 315.350 2.852 10 50 DFGERN CC(=NNC(=O)c1ccc(Br)o1)c1cccc(N)c1 ZINC000254392327 427220133 /nfs/dbraw/zinc/22/01/33/427220133.db2.gz HDTVPYOWGOMRDZ-UHFFFAOYSA-N 0 0 322.162 2.778 10 50 DFGERN CC(=NNC(=O)c1ccc(Br)cc1)c1ccncc1 ZINC000254555505 427223053 /nfs/dbraw/zinc/22/30/53/427223053.db2.gz VYOHIQFWCKVNGP-UHFFFAOYSA-N 0 0 318.174 2.998 10 50 DFGERN N#C/C(=C/c1cnc2ccccc2n1)S(=O)(=O)c1ccccc1 ZINC000033330478 264017040 /nfs/dbraw/zinc/01/70/40/264017040.db2.gz TZJCUHZQBCRYRM-GDNBJRDFSA-N 0 0 321.361 2.968 10 50 DFGERN Cc1cc(Cl)ccc1NC(=O)C(=O)NN=Cc1ccccc1 ZINC000254511240 427222900 /nfs/dbraw/zinc/22/29/00/427222900.db2.gz XURNITBECHYRQT-UHFFFAOYSA-N 0 0 315.760 2.737 10 50 DFGERN O=C(/C=C\c1ccccc1)NNC(=O)[C@@H]1C[C@H]1c1ccccc1 ZINC000254700410 427222655 /nfs/dbraw/zinc/22/26/55/427222655.db2.gz RKPPRFRVLMQMAL-MCLUNCKTSA-N 0 0 306.365 2.651 10 50 DFGERN O=C(NN=Cc1ccc([N+](=O)[O-])cc1)c1cccc2cc[nH]c21 ZINC000006660474 398356508 /nfs/dbraw/zinc/35/65/08/398356508.db2.gz HOCVLMLSRSMKIY-UHFFFAOYSA-N 0 0 308.297 2.840 10 50 DFGERN CCOc1ccc(/C=C(/C#N)C(=O)NC2CC2)c(OCC)c1 ZINC000033416410 263985328 /nfs/dbraw/zinc/98/53/28/263985328.db2.gz GNXRDXJHQGNAQS-LCYFTJDESA-N 0 0 300.358 2.670 10 50 DFGERN N#Cc1ccc(/C=N/NC(=O)CNc2ccccc2Cl)cc1 ZINC000000583398 264025159 /nfs/dbraw/zinc/02/51/59/264025159.db2.gz NAIJLMUJWKEYIJ-KEBDBYFISA-N 0 0 312.760 2.774 10 50 DFGERN Cn1cc(C(=O)NN=Cc2ccc3c(c2)OCO3)c2ccccc21 ZINC000013109051 425748906 /nfs/dbraw/zinc/74/89/06/425748906.db2.gz WYBLYTUBVUIQDG-UHFFFAOYSA-N 0 0 321.336 2.671 10 50 DFGERN COc1ccc(Cn2cc(C(=O)[C@@H](C)Br)cn2)cc1 ZINC000142078709 398897136 /nfs/dbraw/zinc/89/71/36/398897136.db2.gz KTMJGPVXBCFMAU-SNVBAGLBSA-N 0 0 323.190 2.906 10 50 DFGERN CC(=NNC(=O)c1ccc(Br)o1)c1ccccn1 ZINC000254633089 427221751 /nfs/dbraw/zinc/22/17/51/427221751.db2.gz OLDBRORWXFKSHO-UHFFFAOYSA-N 0 0 308.135 2.591 10 50 DFGERN CC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc([N+](=O)[O-])cc1 ZINC000146283079 398909782 /nfs/dbraw/zinc/90/97/82/398909782.db2.gz RCWVQAPDWRVKHZ-GFCCVEGCSA-N 0 0 324.333 2.804 10 50 DFGERN N#C/C(=C\c1ccccc1O)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000005678509 264019244 /nfs/dbraw/zinc/01/92/44/264019244.db2.gz VDEGTMRIPXMDKE-XYOKQWHBSA-N 0 0 309.281 2.846 10 50 DFGERN O=C(NN=Cc1ccc(F)cc1)C(=O)Nc1ccccc1Cl ZINC000254489322 427223199 /nfs/dbraw/zinc/22/31/99/427223199.db2.gz XZUANSQKUCQDIO-UHFFFAOYSA-N 0 0 319.723 2.568 10 50 DFGERN CCc1cc[n+](C2=Nc3ccccc3[N-]C2=C(C#N)C#N)cc1 ZINC000012491460 263987721 /nfs/dbraw/zinc/98/77/21/263987721.db2.gz VXIVVOSYFNVRFH-UHFFFAOYSA-N 0 0 300.345 2.842 10 50 DFGERN N#C/C(=C\c1ccc([N+](=O)[O-])o1)C(=O)N1CCc2ccccc21 ZINC000002341674 264018185 /nfs/dbraw/zinc/01/81/85/264018185.db2.gz MQDAVKBBKLANBY-FMIVXFBMSA-N 0 0 309.281 2.684 10 50 DFGERN CC(=NNC(=O)[C@H]1C[C@H]1c1ccccc1)c1ccc(O)c(O)c1 ZINC000254472675 427219807 /nfs/dbraw/zinc/21/98/07/427219807.db2.gz UGMWCWVDEWGSFI-GJZGRUSLSA-N 0 0 310.353 2.742 10 50 DFGERN CC(=NNC(=O)c1ccc(Br)o1)c1cccnc1 ZINC000254850453 427225049 /nfs/dbraw/zinc/22/50/49/427225049.db2.gz ABTPJYLYBJGSRP-UHFFFAOYSA-N 0 0 308.135 2.591 10 50 DFGERN