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@@H]1CN2CCC[C@H]2CN1C(=O)C(=O)Nc1cnn(CC2CC2)c1 ZINC000249111616 539697261 /nfs/dbraw/zinc/69/72/61/539697261.db2.gz ASKYZMNRRXHDJK-CVEARBPZSA-N 0 3 345.447 1.317 10 0 EDAEHN COCCOc1cccc(CNC(=O)CN[C@H](C)[C@@H]2CCCO2)c1 ZINC000183126208 540135757 /nfs/dbraw/zinc/13/57/57/540135757.db2.gz DTLXIOCMSKTEDX-PBHICJAKSA-N 0 3 336.432 1.485 10 0 EDAEHN c1cc(-c2noc(CN3CCN4CCC[C@@H]4C3)n2)cc2c1OCO2 ZINC000020454927 202042812 /nfs/dbraw/zinc/04/28/12/202042812.db2.gz XOQYBROLOHASGT-CYBMUJFWSA-N 0 3 328.372 1.745 10 0 EDAEHN Cc1nc2n(n1)CCC[C@@H]2NC(=O)N[C@H](C)CN1CCC[C@H](C)C1 ZINC000083713647 138269370 /nfs/dbraw/zinc/26/93/70/138269370.db2.gz KVUIMUYVTFQTEZ-GUTXKFCHSA-N 0 3 334.468 1.841 10 0 EDAEHN CCN1CCC[C@H](NC(=O)N2CCC(N3CCCNC3=O)CC2)C1 ZINC000133855514 138399040 /nfs/dbraw/zinc/39/90/40/138399040.db2.gz ZKAJPASBFPDLJQ-AWEZNQCLSA-N 0 3 337.468 1.060 10 0 EDAEHN O=C(NCCCc1nc2ccccc2[nH]1)N1CCN2CCC[C@@H]2C1 ZINC000187103172 236118804 /nfs/dbraw/zinc/11/88/04/236118804.db2.gz ZFTHLHXJZOBPBU-CQSZACIVSA-N 0 3 327.432 1.985 10 0 EDAEHN CCc1ccc(N2C[C@@H](C(=O)N3CC[C@@H](N(C)C)C3)CC2=O)cc1 ZINC000034916325 202280788 /nfs/dbraw/zinc/28/07/88/202280788.db2.gz YLOJOMVGOZHJDY-DOTOQJQBSA-N 0 3 329.444 1.764 10 0 EDAEHN CN1CCC(NC(=O)[C@H]2CC(=O)N(Cc3ccc(F)cc3)C2)CC1 ZINC000034916371 202281564 /nfs/dbraw/zinc/28/15/64/202281564.db2.gz CJAYIAHYJKTEPE-AWEZNQCLSA-N 0 3 333.407 1.385 10 0 EDAEHN CCn1c(=O)cc(C)c2ccc(OCC(=O)NCCN(C)C)cc21 ZINC000035954344 202310661 /nfs/dbraw/zinc/31/06/61/202310661.db2.gz GGVQRNFBARURLV-UHFFFAOYSA-N 0 3 331.416 1.386 10 0 EDAEHN COc1ccc(Br)cc1CN1CCCN(CCO)CC1 ZINC000071350558 202348207 /nfs/dbraw/zinc/34/82/07/202348207.db2.gz HCEGDSOMVISVJK-UHFFFAOYSA-N 0 3 343.265 1.958 10 0 EDAEHN Cc1nn(C)c(C[C@@H](O)C[C@@H]2CN(C)CCN2C)c1Br ZINC000149409322 201390090 /nfs/dbraw/zinc/39/00/90/201390090.db2.gz 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CCO[C@@H]1C[C@H](O)C12CCN(C[C@H](O)COCc1ccccc1)CC2 ZINC000133001772 205351466 /nfs/dbraw/zinc/35/14/66/205351466.db2.gz XWMLHKIFODOJEX-GBESFXJTSA-N 0 3 349.471 1.816 10 0 EDAEHN CN(C)[C@@H]1CCN(C(=O)CCNC(=O)N2CCc3ccccc3C2)C1 ZINC000111606349 220169992 /nfs/dbraw/zinc/16/99/92/220169992.db2.gz QBKARFMUIFSTDR-QGZVFWFLSA-N 0 3 344.459 1.307 10 0 EDAEHN COC(=O)[C@H](C)Oc1ccc(CN2CCO[C@@H](CN(C)C)C2)cc1 ZINC000245502293 139077210 /nfs/dbraw/zinc/07/72/10/139077210.db2.gz FMVJDICSUNACTM-YOEHRIQHSA-N 0 3 336.432 1.389 10 0 EDAEHN C[C@H]1CN(Cc2cn(C)nc2-c2cccnc2)C[C@H]1N1CCOCC1 ZINC000245736398 139084668 /nfs/dbraw/zinc/08/46/68/139084668.db2.gz KWMHFOIZLFQICL-MAUKXSAKSA-N 0 3 341.459 1.635 10 0 EDAEHN CNC(=O)[C@@H]1CCCN1C(=O)NCc1ccc(OCCN(C)C)cc1 ZINC000155631558 206022185 /nfs/dbraw/zinc/02/21/85/206022185.db2.gz UHUQGXPYWPGJIS-INIZCTEOSA-N 0 3 348.447 1.047 10 0 EDAEHN COc1nc(N2CCN3CCC[C@H]3C2)nc(N2CCCCCC2)n1 ZINC000245882098 139088451 /nfs/dbraw/zinc/08/84/51/139088451.db2.gz 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327.469 1.378 10 0 EDAEHN CC[C@H]1CN2CCC[C@H]2CN1C(=O)C(=O)Nc1cc(F)ccc1F ZINC000249175256 139188526 /nfs/dbraw/zinc/18/85/26/139188526.db2.gz MASRRSGHFSSMSL-STQMWFEESA-N 0 3 337.370 1.989 10 0 EDAEHN C[C@H]1CN2CCC[C@H]2CN1C(=O)C(=O)Nc1ccc2[nH]ccc2c1 ZINC000249147098 139187526 /nfs/dbraw/zinc/18/75/26/139187526.db2.gz GMPVDIXXYFQWIT-WFASDCNBSA-N 0 3 326.400 1.802 10 0 EDAEHN C[C@H]1CN2CCC[C@H]2CN1C(=O)C(=O)Nc1ccc2n[nH]cc2c1 ZINC000249249921 139189566 /nfs/dbraw/zinc/18/95/66/139189566.db2.gz XRXAHMIYZNXXBR-FZMZJTMJSA-N 0 3 327.388 1.197 10 0 EDAEHN CN(C)C[C@H]1CN(Cc2ccn(-c3c(F)cccc3F)n2)CCO1 ZINC000152943551 224035466 /nfs/dbraw/zinc/03/54/66/224035466.db2.gz UZXAEGXSERTJNE-AWEZNQCLSA-N 0 3 336.386 1.913 10 0 EDAEHN Cc1ccc(S(C)(=O)=O)cc1-c1nc([C@@H]2CNCCN2C)no1 ZINC000263226121 139329530 /nfs/dbraw/zinc/32/95/30/139329530.db2.gz MTEYLLJUFXNDIT-ZDUSSCGKSA-N 0 3 336.417 1.025 10 0 EDAEHN C[C@H](Cc1nc([C@H]2CNCCN2C)no1)NC(=O)C1CCCCC1 ZINC000263309592 139334941 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