smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C2CC2)c(C(=O)[C@@H](C#N)c2nc3ccccc3o2)c1 ZINC000563019290 333063444 /nfs/dbraw/zinc/06/34/44/333063444.db2.gz RDOOXLZKTXNGKJ-MRXNPFEDSA-N 0 2 316.360 4.504 20 30 DJEDLN Cc1ccc(C2CC2)c(C(=O)C(C#N)c2nc3ccccc3o2)c1 ZINC000563019290 333063445 /nfs/dbraw/zinc/06/34/45/333063445.db2.gz RDOOXLZKTXNGKJ-MRXNPFEDSA-N 0 2 316.360 4.504 20 30 DJEDLN Cc1cc(C(=O)C(C#N)c2ncc(C(C)(C)C)s2)sc1C ZINC000430641261 338110286 /nfs/dbraw/zinc/11/02/86/338110286.db2.gz INLNDBVAXRAEPD-LLVKDONJSA-N 0 2 318.467 4.609 20 30 DJEDLN CC(C)(C)c1ccccc1C(=O)[C@@H](C#N)c1nc2ccccc2o1 ZINC000434422787 338215846 /nfs/dbraw/zinc/21/58/46/338215846.db2.gz BSTQIVNMYLRXPK-CQSZACIVSA-N 0 2 318.376 4.615 20 30 DJEDLN CC(C)(C)c1ccccc1C(=O)C(C#N)c1nc2ccccc2o1 ZINC000434422787 338215847 /nfs/dbraw/zinc/21/58/47/338215847.db2.gz BSTQIVNMYLRXPK-CQSZACIVSA-N 0 2 318.376 4.615 20 30 DJEDLN CC(C)(C)c1ccccc1C(O)=C(C#N)c1nc2ccccc2o1 ZINC000434422787 338215848 /nfs/dbraw/zinc/21/58/48/338215848.db2.gz BSTQIVNMYLRXPK-CQSZACIVSA-N 0 2 318.376 4.615 20 30 DJEDLN CCc1sc(C(=O)C(C#N)c2nc(C(C)C)cs2)cc1C ZINC000080453547 341273582 /nfs/dbraw/zinc/27/35/82/341273582.db2.gz ZQKYWZODCONTSG-NSHDSACASA-N 0 2 318.467 4.689 20 30 DJEDLN CC(C)c1csc(C(C#N)C(=O)c2cc3ccccc3o2)n1 ZINC000177756666 337157310 /nfs/dbraw/zinc/15/73/10/337157310.db2.gz LTBSFMNCABONJN-GFCCVEGCSA-N 0 2 310.378 4.503 20 30 DJEDLN Cc1scc(C(=O)[C@H](C#N)c2ncc(C(C)(C)C)s2)c1C ZINC000430600518 338109575 /nfs/dbraw/zinc/10/95/75/338109575.db2.gz YFXZUYKRQLNBLI-NSHDSACASA-N 0 2 318.467 4.609 20 30 DJEDLN Cc1scc(C(=O)C(C#N)c2ncc(C(C)(C)C)s2)c1C ZINC000430600518 338109576 /nfs/dbraw/zinc/10/95/76/338109576.db2.gz YFXZUYKRQLNBLI-NSHDSACASA-N 0 2 318.467 4.609 20 30 DJEDLN N#C[C@H](C(=O)c1ccc2sccc2c1)c1nc2ccccc2o1 ZINC000472389904 339371489 /nfs/dbraw/zinc/37/14/89/339371489.db2.gz TXHHGDFLRIKCSC-CYBMUJFWSA-N 0 2 318.357 4.533 20 30 DJEDLN N#C[C@H](C(=O)c1csc2ccccc12)c1nc2ccccc2o1 ZINC000073977168 341124314 /nfs/dbraw/zinc/12/43/14/341124314.db2.gz PLAXEEIOCLOLKL-GFCCVEGCSA-N 0 2 318.357 4.533 20 30 DJEDLN N#CC(C(=O)c1csc2ccccc12)c1nc2ccccc2o1 ZINC000073977168 341124315 /nfs/dbraw/zinc/12/43/15/341124315.db2.gz PLAXEEIOCLOLKL-GFCCVEGCSA-N 0 2 318.357 4.533 20 30 DJEDLN CC(C)c1csc(C(C#N)C(=O)c2cc3ccccc3o2)n1 ZINC000177756650 337157281 /nfs/dbraw/zinc/15/72/81/337157281.db2.gz LTBSFMNCABONJN-LBPRGKRZSA-N 0 2 310.378 4.503 20 30 DJEDLN CCc1sc(C(=O)C(C#N)c2nccc3ccccc32)cc1C ZINC000483209030 339656241 /nfs/dbraw/zinc/65/62/41/339656241.db2.gz YAXSKLIFDCHHMG-OAHLLOKOSA-N 0 2 320.417 4.657 20 30 DJEDLN CCc1cc(C(=O)C(C#N)c2nccc3ccccc32)sc1C ZINC000483241803 339657447 /nfs/dbraw/zinc/65/74/47/339657447.db2.gz TUAOAMWYASGAEK-INIZCTEOSA-N 0 2 320.417 4.657 20 30 DJEDLN Cc1csc([C@H](C#N)C(=O)c2sccc2-c2ccccc2)n1 ZINC000041521647 183196413 /nfs/dbraw/zinc/19/64/13/183196413.db2.gz KITMPZBGMYQVEZ-CQSZACIVSA-N 0 2 324.430 4.670 20 30 DJEDLN Cc1csc(C(C#N)C(=O)c2sccc2-c2ccccc2)n1 ZINC000041521647 183196417 /nfs/dbraw/zinc/19/64/17/183196417.db2.gz KITMPZBGMYQVEZ-CQSZACIVSA-N 0 2 324.430 4.670 20 30 DJEDLN N#C[C@H](C(=O)c1ccc(Cl)s1)c1nc2ccccc2s1 ZINC000048520565 334287215 /nfs/dbraw/zinc/28/72/15/334287215.db2.gz JCNHBJLVYIYQFX-MRVPVSSYSA-N 0 2 318.810 4.501 20 30 DJEDLN N#CC(C(=O)c1ccc(Cl)s1)c1nc2ccccc2s1 ZINC000048520565 334287216 /nfs/dbraw/zinc/28/72/16/334287216.db2.gz JCNHBJLVYIYQFX-MRVPVSSYSA-N 0 2 318.810 4.501 20 30 DJEDLN N#C[C@@H](C(=O)c1csc2ccccc12)c1nc2ccccc2o1 ZINC000073977170 341124321 /nfs/dbraw/zinc/12/43/21/341124321.db2.gz PLAXEEIOCLOLKL-LBPRGKRZSA-N 0 2 318.357 4.533 20 30 DJEDLN N#CC(C(=O)c1csc2ccccc12)c1nc2ccccc2o1 ZINC000073977170 341124322 /nfs/dbraw/zinc/12/43/22/341124322.db2.gz PLAXEEIOCLOLKL-LBPRGKRZSA-N 0 2 318.357 4.533 20 30 DJEDLN Cc1scc(C(=O)[C@@H](C#N)c2ncc(C(C)(C)C)s2)c1C ZINC000430600517 338109535 /nfs/dbraw/zinc/10/95/35/338109535.db2.gz YFXZUYKRQLNBLI-LLVKDONJSA-N 0 2 318.467 4.609 20 30 DJEDLN Cc1scc(C(=O)C(C#N)c2ncc(C(C)(C)C)s2)c1C ZINC000430600517 338109536 /nfs/dbraw/zinc/10/95/36/338109536.db2.gz YFXZUYKRQLNBLI-LLVKDONJSA-N 0 2 318.467 4.609 20 30 DJEDLN CC(C)(C)c1cnc([C@@H](C#N)C(=O)c2coc3ccccc32)s1 ZINC000430628257 338109980 /nfs/dbraw/zinc/10/99/80/338109980.db2.gz VEFRNDSGNYOTTR-LBPRGKRZSA-N 0 2 324.405 4.677 20 30 DJEDLN CC(C)c1ccc(C(=O)C(C#N)c2nccc3ccccc32)s1 ZINC000483244783 339657607 /nfs/dbraw/zinc/65/76/07/339657607.db2.gz OPUDNMMCIIQMRB-OAHLLOKOSA-N 0 2 320.417 4.910 20 30 DJEDLN CC(C)(C)c1ccccc1C(=O)[C@H](C#N)c1nc2ccccc2o1 ZINC000434422786 338215840 /nfs/dbraw/zinc/21/58/40/338215840.db2.gz BSTQIVNMYLRXPK-AWEZNQCLSA-N 0 2 318.376 4.615 20 30 DJEDLN CC(C)(C)c1ccccc1C(=O)C(C#N)c1nc2ccccc2o1 ZINC000434422786 338215841 /nfs/dbraw/zinc/21/58/41/338215841.db2.gz BSTQIVNMYLRXPK-AWEZNQCLSA-N 0 2 318.376 4.615 20 30 DJEDLN CC(C)(C)c1ccccc1C(O)=C(C#N)c1nc2ccccc2o1 ZINC000434422786 338215842 /nfs/dbraw/zinc/21/58/42/338215842.db2.gz BSTQIVNMYLRXPK-AWEZNQCLSA-N 0 2 318.376 4.615 20 30 DJEDLN N#C[C@@H](C(=O)c1ccc2sccc2c1)c1nc2ccccc2o1 ZINC000472389911 339371447 /nfs/dbraw/zinc/37/14/47/339371447.db2.gz TXHHGDFLRIKCSC-ZDUSSCGKSA-N 0 2 318.357 4.533 20 30 DJEDLN CCc1cc(C(=O)C(C#N)c2nccc3ccccc32)sc1C ZINC000483241804 339657490 /nfs/dbraw/zinc/65/74/90/339657490.db2.gz TUAOAMWYASGAEK-MRXNPFEDSA-N 0 2 320.417 4.657 20 30 DJEDLN CC(C)(C)c1cnc([C@H](C#N)C(=O)c2coc3ccccc32)s1 ZINC000430628256 338110048 /nfs/dbraw/zinc/11/00/48/338110048.db2.gz VEFRNDSGNYOTTR-GFCCVEGCSA-N 0 2 324.405 4.677 20 30 DJEDLN Cc1cc(C(=O)C(C#N)c2ncc(C(C)(C)C)s2)sc1C ZINC000430641263 338110206 /nfs/dbraw/zinc/11/02/06/338110206.db2.gz INLNDBVAXRAEPD-NSHDSACASA-N 0 2 318.467 4.609 20 30 DJEDLN Cc1ccc(C2CC2)c(C(=O)[C@H](C#N)c2nc3ccccc3o2)c1 ZINC000563019289 333063426 /nfs/dbraw/zinc/06/34/26/333063426.db2.gz RDOOXLZKTXNGKJ-INIZCTEOSA-N 0 2 316.360 4.504 20 30 DJEDLN Cc1ccc(C2CC2)c(C(=O)C(C#N)c2nc3ccccc3o2)c1 ZINC000563019289 333063427 /nfs/dbraw/zinc/06/34/27/333063427.db2.gz RDOOXLZKTXNGKJ-INIZCTEOSA-N 0 2 316.360 4.504 20 30 DJEDLN Cc1oc(C(C)C)cc1C(=O)C(C#N)c1nc(C(C)C)cs1 ZINC000353745658 336437771 /nfs/dbraw/zinc/43/77/71/336437771.db2.gz KJIJITHEUCNYMR-ZDUSSCGKSA-N 0 2 316.426 4.781 20 30 DJEDLN CC(C)c1ccsc1C(=O)C(C#N)c1nccc2ccccc21 ZINC000483239416 339657381 /nfs/dbraw/zinc/65/73/81/339657381.db2.gz SLAXUPDDMMIUQH-INIZCTEOSA-N 0 2 320.417 4.910 20 30 DJEDLN Cc1cc(C(=O)C(C#N)c2nc(-c3ccccc3)cs2)c(C)o1 ZINC000073976853 337551222 /nfs/dbraw/zinc/55/12/22/337551222.db2.gz GBBFHKCZCYALMA-OAHLLOKOSA-N 0 2 322.389 4.510 20 30 DJEDLN C=CCCc1ccccc1NC(=O)c1cc(F)c(O)c(Cl)c1 ZINC000436496363 338274397 /nfs/dbraw/zinc/27/43/97/338274397.db2.gz QFMNMYGRTFDEKT-UHFFFAOYSA-N 0 2 319.763 4.556 20 30 DJEDLN CCc1sc(C(=O)C(C#N)c2nc(C(C)C)cs2)cc1C ZINC000080453543 341273617 /nfs/dbraw/zinc/27/36/17/341273617.db2.gz ZQKYWZODCONTSG-LLVKDONJSA-N 0 2 318.467 4.689 20 30 DJEDLN Cc1ccc(C(=O)C(C#N)c2nc(-c3ccccc3)cs2)s1 ZINC000041536108 337403060 /nfs/dbraw/zinc/40/30/60/337403060.db2.gz JTAKIZJZUNYJFL-CYBMUJFWSA-N 0 2 324.430 4.670 20 30 DJEDLN Cc1cscc1C(=O)C(C#N)c1nc(-c2ccccc2)cs1 ZINC000175116865 332876104 /nfs/dbraw/zinc/87/61/04/332876104.db2.gz GMWCXXCCJJDRCD-CYBMUJFWSA-N 0 2 324.430 4.670 20 30 DJEDLN CCc1ccsc1C(=O)C(C#N)c1ncc(C(C)(C)C)s1 ZINC000430583530 338109181 /nfs/dbraw/zinc/10/91/81/338109181.db2.gz MURPOUGRVSZGAY-LLVKDONJSA-N 0 2 318.467 4.555 20 30 DJEDLN N#C[C@@H](C(=O)c1cccc2ccsc21)c1nc2ccccc2o1 ZINC000467827603 339247061 /nfs/dbraw/zinc/24/70/61/339247061.db2.gz BEYHDLKMRGPZDG-ZDUSSCGKSA-N 0 2 318.357 4.533 20 30 DJEDLN N#CC(C(=O)c1cccc2ccsc21)c1nc2ccccc2o1 ZINC000467827603 339247062 /nfs/dbraw/zinc/24/70/62/339247062.db2.gz BEYHDLKMRGPZDG-ZDUSSCGKSA-N 0 2 318.357 4.533 20 30 DJEDLN Cc1csc([C@@H](C#N)C(=O)c2sccc2-c2ccccc2)n1 ZINC000041521645 183196537 /nfs/dbraw/zinc/19/65/37/183196537.db2.gz KITMPZBGMYQVEZ-AWEZNQCLSA-N 0 2 324.430 4.670 20 30 DJEDLN Cc1csc(C(C#N)C(=O)c2sccc2-c2ccccc2)n1 ZINC000041521645 183196538 /nfs/dbraw/zinc/19/65/38/183196538.db2.gz KITMPZBGMYQVEZ-AWEZNQCLSA-N 0 2 324.430 4.670 20 30 DJEDLN Cc1cscc1C(=O)C(C#N)c1nc(-c2ccccc2)cs1 ZINC000175116881 332876041 /nfs/dbraw/zinc/87/60/41/332876041.db2.gz GMWCXXCCJJDRCD-ZDUSSCGKSA-N 0 2 324.430 4.670 20 30 DJEDLN CCc1ccsc1C(=O)C(C#N)c1ncc(C(C)(C)C)s1 ZINC000430583531 338109095 /nfs/dbraw/zinc/10/90/95/338109095.db2.gz MURPOUGRVSZGAY-NSHDSACASA-N 0 2 318.467 4.555 20 30 DJEDLN CSc1ccc(C(O)=C(C#N)c2nc3ccccc3s2)cc1 ZINC000338188711 333475487 /nfs/dbraw/zinc/47/54/87/333475487.db2.gz ZNNJKHKJZKQWGQ-CYBMUJFWSA-N 0 2 324.430 4.508 20 30 DJEDLN CSc1ccc(C(O)=C(C#N)c2nc3ccccc3s2)cc1 ZINC000338188723 333475565 /nfs/dbraw/zinc/47/55/65/333475565.db2.gz ZNNJKHKJZKQWGQ-ZDUSSCGKSA-N 0 2 324.430 4.508 20 30 DJEDLN CC(C)(C)c1cnc([C@H](C#N)C(=O)c2ccc(Cl)s2)s1 ZINC000430631053 338110153 /nfs/dbraw/zinc/11/01/53/338110153.db2.gz SXSNCMQAIQDNAE-MRVPVSSYSA-N 0 2 324.858 4.646 20 30 DJEDLN CC(C)(C)c1cnc(C(C#N)C(=O)c2ccc(Cl)s2)s1 ZINC000430631053 338110154 /nfs/dbraw/zinc/11/01/54/338110154.db2.gz SXSNCMQAIQDNAE-MRVPVSSYSA-N 0 2 324.858 4.646 20 30 DJEDLN N#C[C@H](C(=O)c1cccc2ccsc21)c1nc2ccccc2o1 ZINC000467827602 339247142 /nfs/dbraw/zinc/24/71/42/339247142.db2.gz BEYHDLKMRGPZDG-CYBMUJFWSA-N 0 2 318.357 4.533 20 30 DJEDLN N#CC(C(=O)c1cccc2ccsc21)c1nc2ccccc2o1 ZINC000467827602 339247143 /nfs/dbraw/zinc/24/71/43/339247143.db2.gz BEYHDLKMRGPZDG-CYBMUJFWSA-N 0 2 318.357 4.533 20 30 DJEDLN