smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc(C(C#N)=Cc2cccc(-c3nnn[n-]3)c2)sc1C ZINC000737467335 945072215 /nfs/dbraw/zinc/07/22/15/945072215.db2.gz AQEWQTUZLYOZJX-QPEQYQDCSA-N -1 3 308.370 3.004 20 50 DGGDHM Cc1nc(C(C#N)=Cc2cccc(-c3nn[n-]n3)c2)sc1C ZINC000737467335 945072221 /nfs/dbraw/zinc/07/22/21/945072221.db2.gz AQEWQTUZLYOZJX-QPEQYQDCSA-N -1 3 308.370 3.004 20 50 DGGDHM Cc1nc(C(C#N)=Cc2ccc(-c3nnn[n-]3)cc2)sc1C ZINC000737467642 945072495 /nfs/dbraw/zinc/07/24/95/945072495.db2.gz FWSAHHKDUBDJJD-NTUHNPAUSA-N -1 3 308.370 3.004 20 50 DGGDHM Cc1nc(C(C#N)=Cc2ccc(-c3nn[n-]n3)cc2)sc1C ZINC000737467642 945072508 /nfs/dbraw/zinc/07/25/08/945072508.db2.gz FWSAHHKDUBDJJD-NTUHNPAUSA-N -1 3 308.370 3.004 20 50 DGGDHM N#CC(=Cc1ccccc1-c1nnn[n-]1)c1ccc2ccccc2n1 ZINC000826379645 948173984 /nfs/dbraw/zinc/17/39/84/948173984.db2.gz XWVDSSBXDAZFLM-RVDMUPIBSA-N -1 3 324.347 3.479 20 50 DGGDHM N#CC(=Cc1ccccc1-c1nn[n-]n1)c1ccc2ccccc2n1 ZINC000826379645 948173986 /nfs/dbraw/zinc/17/39/86/948173986.db2.gz XWVDSSBXDAZFLM-RVDMUPIBSA-N -1 3 324.347 3.479 20 50 DGGDHM Cc1nc(C(C#N)=Cc2ccccc2-c2nnn[n-]2)sc1C ZINC000826323783 607884715 /nfs/dbraw/zinc/88/47/15/607884715.db2.gz RAMOCOCEXVGDTB-GHXNOFRVSA-N -1 3 308.370 3.004 20 50 DGGDHM Cc1nc(C(C#N)=Cc2ccccc2-c2nn[n-]n2)sc1C ZINC000826323783 607884716 /nfs/dbraw/zinc/88/47/16/607884716.db2.gz RAMOCOCEXVGDTB-GHXNOFRVSA-N -1 3 308.370 3.004 20 50 DGGDHM Cc1ccsc1C=C(C#N)C(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000826316586 608217057 /nfs/dbraw/zinc/21/70/57/608217057.db2.gz SFNDISANBDZVEO-JYRVWZFOSA-N -1 3 321.365 3.027 20 50 DGGDHM Cc1ccsc1C=C(C#N)C(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000826316586 608217060 /nfs/dbraw/zinc/21/70/60/608217060.db2.gz SFNDISANBDZVEO-JYRVWZFOSA-N -1 3 321.365 3.027 20 50 DGGDHM Cc1nc(C(C#N)=Cc2cc(-c3nnn[n-]3)cs2)sc1C ZINC000822424611 946087118 /nfs/dbraw/zinc/08/71/18/946087118.db2.gz XQXFXFATHFULNW-YCRREMRBSA-N -1 3 314.399 3.066 20 50 DGGDHM Cc1nc(C(C#N)=Cc2cc(-c3nn[n-]n3)cs2)sc1C ZINC000822424611 946087132 /nfs/dbraw/zinc/08/71/32/946087132.db2.gz XQXFXFATHFULNW-YCRREMRBSA-N -1 3 314.399 3.066 20 50 DGGDHM Cc1nc(C(C#N)=Cc2ccccc2-c2nnn[n-]2)sc1C ZINC000826323784 607884864 /nfs/dbraw/zinc/88/48/64/607884864.db2.gz RAMOCOCEXVGDTB-KPKJPENVSA-N -1 3 308.370 3.004 20 50 DGGDHM Cc1nc(C(C#N)=Cc2ccccc2-c2nn[n-]n2)sc1C ZINC000826323784 607884865 /nfs/dbraw/zinc/88/48/65/607884865.db2.gz RAMOCOCEXVGDTB-KPKJPENVSA-N -1 3 308.370 3.004 20 50 DGGDHM CCCCCCCCC(=O)NNc1ccc(-c2nn[n-]n2)cc1 ZINC000825271036 607341732 /nfs/dbraw/zinc/34/17/32/607341732.db2.gz FVNPJBXVSFVJRM-UHFFFAOYSA-N -1 3 316.409 3.060 20 50 DGGDHM Cc1ccc(C(=O)C(C#N)=Cc2cccc(-c3nnn[n-]3)c2)s1 ZINC000737306585 945034063 /nfs/dbraw/zinc/03/40/63/945034063.db2.gz DJWIDULFLSDKIO-JYRVWZFOSA-N -1 3 321.365 3.027 20 50 DGGDHM Cc1ccc(C(=O)C(C#N)=Cc2cccc(-c3nn[n-]n3)c2)s1 ZINC000737306585 945034072 /nfs/dbraw/zinc/03/40/72/945034072.db2.gz DJWIDULFLSDKIO-JYRVWZFOSA-N -1 3 321.365 3.027 20 50 DGGDHM Cc1ccc(C(=O)C(C#N)=Cc2ccc(-c3nnn[n-]3)cc2)s1 ZINC000737309455 945034819 /nfs/dbraw/zinc/03/48/19/945034819.db2.gz TYXHJHHTIWNPMS-JYRVWZFOSA-N -1 3 321.365 3.027 20 50 DGGDHM Cc1ccc(C(=O)C(C#N)=Cc2ccc(-c3nn[n-]n3)cc2)s1 ZINC000737309455 945034820 /nfs/dbraw/zinc/03/48/20/945034820.db2.gz TYXHJHHTIWNPMS-JYRVWZFOSA-N -1 3 321.365 3.027 20 50 DGGDHM Cc1nc(C(C#N)=Cc2ccc(-c3nnn[n-]3)s2)sc1C ZINC000822424494 946086049 /nfs/dbraw/zinc/08/60/49/946086049.db2.gz WHOVKLVNOFTMGB-UITAMQMPSA-N -1 3 314.399 3.066 20 50 DGGDHM Cc1nc(C(C#N)=Cc2cc(-c3nnn[n-]3)cs2)sc1C ZINC000822424609 946086858 /nfs/dbraw/zinc/08/68/58/946086858.db2.gz XQXFXFATHFULNW-OQFOIZHKSA-N -1 3 314.399 3.066 20 50 DGGDHM Cc1nc(C(C#N)=Cc2cc(-c3nn[n-]n3)cs2)sc1C ZINC000822424609 946086868 /nfs/dbraw/zinc/08/68/68/946086868.db2.gz XQXFXFATHFULNW-OQFOIZHKSA-N -1 3 314.399 3.066 20 50 DGGDHM Cc1nc(C(C#N)=Cc2cccc(-c3nnn[n-]3)c2)sc1C ZINC000737467334 945071839 /nfs/dbraw/zinc/07/18/39/945071839.db2.gz AQEWQTUZLYOZJX-NTUHNPAUSA-N -1 3 308.370 3.004 20 50 DGGDHM Cc1nc(C(C#N)=Cc2cccc(-c3nn[n-]n3)c2)sc1C ZINC000737467334 945071851 /nfs/dbraw/zinc/07/18/51/945071851.db2.gz AQEWQTUZLYOZJX-NTUHNPAUSA-N -1 3 308.370 3.004 20 50 DGGDHM Cc1nc(C(C#N)=Cc2ccc(-c3nnn[n-]3)cc2)sc1C ZINC000737467643 945072916 /nfs/dbraw/zinc/07/29/16/945072916.db2.gz FWSAHHKDUBDJJD-QPEQYQDCSA-N -1 3 308.370 3.004 20 50 DGGDHM Cc1nc(C(C#N)=Cc2ccc(-c3nn[n-]n3)cc2)sc1C ZINC000737467643 945072923 /nfs/dbraw/zinc/07/29/23/945072923.db2.gz FWSAHHKDUBDJJD-QPEQYQDCSA-N -1 3 308.370 3.004 20 50 DGGDHM CCCCCCCCC(=O)NNc1cccc(-c2nnn[n-]2)c1 ZINC000825270655 607715342 /nfs/dbraw/zinc/71/53/42/607715342.db2.gz AYRNKVGZVJWMLM-UHFFFAOYSA-N -1 3 316.409 3.060 20 50 DGGDHM CCCCCCCCC(=O)NNc1cccc(-c2nn[n-]n2)c1 ZINC000825270655 607715344 /nfs/dbraw/zinc/71/53/44/607715344.db2.gz AYRNKVGZVJWMLM-UHFFFAOYSA-N -1 3 316.409 3.060 20 50 DGGDHM Cc1ccc(C(=O)C(C#N)=Cc2ccc(-c3nnn[n-]3)cc2)s1 ZINC000737309456 945034132 /nfs/dbraw/zinc/03/41/32/945034132.db2.gz TYXHJHHTIWNPMS-MDWZMJQESA-N -1 3 321.365 3.027 20 50 DGGDHM Cc1ccc(C(=O)C(C#N)=Cc2ccc(-c3nn[n-]n3)cc2)s1 ZINC000737309456 945034139 /nfs/dbraw/zinc/03/41/39/945034139.db2.gz TYXHJHHTIWNPMS-MDWZMJQESA-N -1 3 321.365 3.027 20 50 DGGDHM Cc1nc(C(C#N)=Cc2ccc(-c3nnn[n-]3)s2)sc1C ZINC000822424495 946085581 /nfs/dbraw/zinc/08/55/81/946085581.db2.gz WHOVKLVNOFTMGB-WEVVVXLNSA-N -1 3 314.399 3.066 20 50 DGGDHM N#CC(=Cc1ccccc1-c1nnn[n-]1)c1ccc2ccccc2n1 ZINC000826379644 948174293 /nfs/dbraw/zinc/17/42/93/948174293.db2.gz XWVDSSBXDAZFLM-PTNGSMBKSA-N -1 3 324.347 3.479 20 50 DGGDHM N#CC(=Cc1ccccc1-c1nn[n-]n1)c1ccc2ccccc2n1 ZINC000826379644 948174299 /nfs/dbraw/zinc/17/42/99/948174299.db2.gz XWVDSSBXDAZFLM-PTNGSMBKSA-N -1 3 324.347 3.479 20 50 DGGDHM Cc1ccsc1C(=O)C(C#N)=Cc1ccccc1-c1nnn[n-]1 ZINC000826315402 947921307 /nfs/dbraw/zinc/92/13/07/947921307.db2.gz IPZKFCKIVOVSFJ-WQLSENKSSA-N -1 3 321.365 3.027 20 50 DGGDHM Cc1ccsc1C(=O)C(C#N)=Cc1ccccc1-c1nn[n-]n1 ZINC000826315402 947921313 /nfs/dbraw/zinc/92/13/13/947921313.db2.gz IPZKFCKIVOVSFJ-WQLSENKSSA-N -1 3 321.365 3.027 20 50 DGGDHM Cc1ccc(C=C(C#N)C(=O)c2cccc(-c3nnn[n-]3)c2)s1 ZINC000826285634 608216286 /nfs/dbraw/zinc/21/62/86/608216286.db2.gz FMZSFNFYYFBERY-JYRVWZFOSA-N -1 3 321.365 3.027 20 50 DGGDHM Cc1ccc(C=C(C#N)C(=O)c2cccc(-c3nn[n-]n3)c2)s1 ZINC000826285634 608216288 /nfs/dbraw/zinc/21/62/88/608216288.db2.gz FMZSFNFYYFBERY-JYRVWZFOSA-N -1 3 321.365 3.027 20 50 DGGDHM Cc1ccc(C=C(C#N)C(=O)c2cccc(-c3nnn[n-]3)c2)s1 ZINC000826285635 608216393 /nfs/dbraw/zinc/21/63/93/608216393.db2.gz FMZSFNFYYFBERY-MDWZMJQESA-N -1 3 321.365 3.027 20 50 DGGDHM Cc1ccc(C=C(C#N)C(=O)c2cccc(-c3nn[n-]n3)c2)s1 ZINC000826285635 608216395 /nfs/dbraw/zinc/21/63/95/608216395.db2.gz FMZSFNFYYFBERY-MDWZMJQESA-N -1 3 321.365 3.027 20 50 DGGDHM Cc1ccc(C(=O)C(C#N)=Cc2cccc(-c3nnn[n-]3)c2)s1 ZINC000737306588 945034337 /nfs/dbraw/zinc/03/43/37/945034337.db2.gz DJWIDULFLSDKIO-MDWZMJQESA-N -1 3 321.365 3.027 20 50 DGGDHM Cc1ccc(C(=O)C(C#N)=Cc2cccc(-c3nn[n-]n3)c2)s1 ZINC000737306588 945034349 /nfs/dbraw/zinc/03/43/49/945034349.db2.gz DJWIDULFLSDKIO-MDWZMJQESA-N -1 3 321.365 3.027 20 50 DGGDHM Cc1ccsc1C=C(C#N)C(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000826316587 608217264 /nfs/dbraw/zinc/21/72/64/608217264.db2.gz SFNDISANBDZVEO-MDWZMJQESA-N -1 3 321.365 3.027 20 50 DGGDHM Cc1ccsc1C=C(C#N)C(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000826316587 608217266 /nfs/dbraw/zinc/21/72/66/608217266.db2.gz SFNDISANBDZVEO-MDWZMJQESA-N -1 3 321.365 3.027 20 50 DGGDHM Cc1ccsc1C(=O)C(C#N)=Cc1ccccc1-c1nnn[n-]1 ZINC000826315403 947921963 /nfs/dbraw/zinc/92/19/63/947921963.db2.gz IPZKFCKIVOVSFJ-XYOKQWHBSA-N -1 3 321.365 3.027 20 50 DGGDHM Cc1ccsc1C(=O)C(C#N)=Cc1ccccc1-c1nn[n-]n1 ZINC000826315403 947921967 /nfs/dbraw/zinc/92/19/67/947921967.db2.gz IPZKFCKIVOVSFJ-XYOKQWHBSA-N -1 3 321.365 3.027 20 50 DGGDHM