smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccccc1[C@H]1CCCN1C(=O)C[N@H+](C)Cc1cccnc1 ZINC000217694670 241267876 /nfs/dbraw/zinc/26/78/76/241267876.db2.gz WTNAEVPEYCZBJS-GOSISDBHSA-N 1 2 339.439 2.886 50 70 EFIALO COc1ccccc1[C@H]1CCCN1C(=O)C[N@@H+](C)Cc1cccnc1 ZINC000217694670 241267884 /nfs/dbraw/zinc/26/78/84/241267884.db2.gz WTNAEVPEYCZBJS-GOSISDBHSA-N 1 2 339.439 2.886 50 70 EFIALO Cc1ncccc1C[N@@H+]1CCn2nc([C@@H](O)c3ccccc3)cc2C1 ZINC000217418938 241249089 /nfs/dbraw/zinc/24/90/89/241249089.db2.gz OAZYICMPTLMFOS-FQEVSTJZSA-N 1 2 334.423 2.684 50 70 EFIALO Cc1ncccc1C[N@H+]1CCn2nc([C@@H](O)c3ccccc3)cc2C1 ZINC000217418938 241249095 /nfs/dbraw/zinc/24/90/95/241249095.db2.gz OAZYICMPTLMFOS-FQEVSTJZSA-N 1 2 334.423 2.684 50 70 EFIALO CC[C@H](NC(=O)C1([NH+]2CCOCC2)CCCCC1)c1cccc(C)n1 ZINC000218231009 241307691 /nfs/dbraw/zinc/30/76/91/241307691.db2.gz PLKKKFKNODQJMP-KRWDZBQOSA-N 1 2 345.487 2.992 50 70 EFIALO Cc1cc(CNC(=O)[C@H](c2ccc(F)cc2)[NH+]2CCCCC2)[nH]n1 ZINC000218574724 241332092 /nfs/dbraw/zinc/33/20/92/241332092.db2.gz AEQBLZCGVIMQQM-KRWDZBQOSA-N 1 2 330.407 2.701 50 70 EFIALO Cc1cc(CNC(=O)[C@H](c2ccc(F)cc2)[NH+]2CCCCC2)n[nH]1 ZINC000218574724 241332098 /nfs/dbraw/zinc/33/20/98/241332098.db2.gz AEQBLZCGVIMQQM-KRWDZBQOSA-N 1 2 330.407 2.701 50 70 EFIALO O=C(N[C@@H](Cn1cc[nH+]c1)c1ccccc1)c1ccn(C(F)F)n1 ZINC000218619965 241334984 /nfs/dbraw/zinc/33/49/84/241334984.db2.gz RKOJVSPRNOGGRD-AWEZNQCLSA-N 1 2 331.326 2.646 50 70 EFIALO Cn1cc[nH+]c1CNC(=O)c1ccccc1OCCc1ccccc1 ZINC000217179515 241239472 /nfs/dbraw/zinc/23/94/72/241239472.db2.gz GLOGHGXEKRJLOG-UHFFFAOYSA-N 1 2 335.407 2.972 50 70 EFIALO COCCn1ccnc1C[N@@H+]1CCN(c2ccc(C)cc2)C[C@@H]1C ZINC000217186452 241242171 /nfs/dbraw/zinc/24/21/71/241242171.db2.gz BZTYQJMYVWLYNB-KRWDZBQOSA-N 1 2 328.460 2.549 50 70 EFIALO COCCn1ccnc1C[N@H+]1CCN(c2ccc(C)cc2)C[C@@H]1C ZINC000217186452 241242174 /nfs/dbraw/zinc/24/21/74/241242174.db2.gz BZTYQJMYVWLYNB-KRWDZBQOSA-N 1 2 328.460 2.549 50 70 EFIALO CC(C)c1[nH+]c2ccccc2n1CCNC(=O)[C@H]1CC(=O)OC1(C)C ZINC000218337044 241315479 /nfs/dbraw/zinc/31/54/79/241315479.db2.gz JTVUEYPQBNNJHD-CYBMUJFWSA-N 1 2 343.427 2.618 50 70 EFIALO COC(=O)C[C@H](c1cccc(O)c1)c1c2[nH]s[nH+]c-2ccc1=O ZINC000218606688 241335324 /nfs/dbraw/zinc/33/53/24/241335324.db2.gz YWZYPZXHYTWDDM-LLVKDONJSA-N 1 2 330.365 2.798 50 70 EFIALO Cn1c2ccccc2c2cc(CC(=O)NCCn3cc[nH+]c3)ccc21 ZINC000217020128 241229736 /nfs/dbraw/zinc/22/97/36/241229736.db2.gz RRCBLKRBKXNQLP-UHFFFAOYSA-N 1 2 332.407 2.887 50 70 EFIALO Cc1ccc2[nH]c(CCC(=O)N[C@H](C)Cc3cnccn3)[nH+]c2c1C ZINC000218138652 241299863 /nfs/dbraw/zinc/29/98/63/241299863.db2.gz VMPFDSFMYROYPV-CYBMUJFWSA-N 1 2 337.427 2.650 50 70 EFIALO Cc1ccc2[nH]c(CCC(=O)N[C@@H](C)Cc3cnccn3)[nH+]c2c1C ZINC000218138569 241300593 /nfs/dbraw/zinc/30/05/93/241300593.db2.gz VMPFDSFMYROYPV-ZDUSSCGKSA-N 1 2 337.427 2.650 50 70 EFIALO O=C(Cn1cc[nH+]c1-c1ccccc1)N[C@H]1CC(=O)Nc2ccccc21 ZINC000218715584 241340363 /nfs/dbraw/zinc/34/03/63/241340363.db2.gz RKKQBSPEWIJBRK-KRWDZBQOSA-N 1 2 346.390 2.750 50 70 EFIALO CCOc1ccc(NC(=O)N[C@H]2CCN(c3cccc[nH+]3)C2)cc1 ZINC000159745148 528536977 /nfs/dbraw/zinc/53/69/77/528536977.db2.gz KDTDRDVFCDLDDL-HNNXBMFYSA-N 1 2 326.400 2.881 50 70 EFIALO Cc1cccc(Cl)c1OCC[N@@H+]1CCCn2nc(CO)cc2C1 ZINC000216918059 241221936 /nfs/dbraw/zinc/22/19/36/241221936.db2.gz MDHXPIBDNBMINR-UHFFFAOYSA-N 1 2 335.835 2.622 50 70 EFIALO Cc1cccc(Cl)c1OCC[N@H+]1CCCn2nc(CO)cc2C1 ZINC000216918059 241221943 /nfs/dbraw/zinc/22/19/43/241221943.db2.gz MDHXPIBDNBMINR-UHFFFAOYSA-N 1 2 335.835 2.622 50 70 EFIALO Cc1ccc2ncccc2c1CNC(=O)C[N@@H+](C)Cc1cccnc1 ZINC000217200059 241242754 /nfs/dbraw/zinc/24/27/54/241242754.db2.gz HNIYTHHOIXOKSI-UHFFFAOYSA-N 1 2 334.423 2.686 50 70 EFIALO Cc1ccc2ncccc2c1CNC(=O)C[N@H+](C)Cc1cccnc1 ZINC000217200059 241242759 /nfs/dbraw/zinc/24/27/59/241242759.db2.gz HNIYTHHOIXOKSI-UHFFFAOYSA-N 1 2 334.423 2.686 50 70 EFIALO O[C@H](c1cc2n(n1)CCN(Cc1[nH+]ccn1C1CC1)C2)c1ccccc1 ZINC000217869060 241281519 /nfs/dbraw/zinc/28/15/19/241281519.db2.gz KPXWPKYMLUWLQP-FQEVSTJZSA-N 1 2 349.438 2.512 50 70 EFIALO C[N@H+](CC(=O)N[C@H]1CC(C)(C)Oc2ccccc21)Cc1cccnc1 ZINC000218054495 241293589 /nfs/dbraw/zinc/29/35/89/241293589.db2.gz XHSLTDLMYZTNNL-KRWDZBQOSA-N 1 2 339.439 2.932 50 70 EFIALO C[N@@H+](CC(=O)N[C@H]1CC(C)(C)Oc2ccccc21)Cc1cccnc1 ZINC000218054495 241293594 /nfs/dbraw/zinc/29/35/94/241293594.db2.gz XHSLTDLMYZTNNL-KRWDZBQOSA-N 1 2 339.439 2.932 50 70 EFIALO Cc1nc2c(s1)CCC[C@H]2NC(=O)CC1=CSC2=[NH+]CCCN12 ZINC000218278449 241309637 /nfs/dbraw/zinc/30/96/37/241309637.db2.gz CIBVNIIAWWRVKJ-GFCCVEGCSA-N 1 2 348.497 2.985 50 70 EFIALO CC(C)[C@H](NC(=O)c1cc(=O)[nH]c2ccc(F)cc21)c1[nH+]ccn1C ZINC000218429174 535108202 /nfs/dbraw/zinc/10/82/02/535108202.db2.gz KHHXFTVIPWGINY-INIZCTEOSA-N 1 2 342.374 2.528 50 70 EFIALO C[NH+](C)[C@H](C(=O)N1CCC(c2cc[nH]n2)CC1)c1ccccc1F ZINC000217672752 241267708 /nfs/dbraw/zinc/26/77/08/241267708.db2.gz PLFGYGWDVMOIQD-KRWDZBQOSA-N 1 2 330.407 2.558 50 70 EFIALO CCc1[nH+]c(C)ccc1OCC(=O)NCc1nc2cc(F)ccc2[nH]1 ZINC000216908838 241219059 /nfs/dbraw/zinc/21/90/59/241219059.db2.gz GSAZZSVPTUNCND-UHFFFAOYSA-N 1 2 342.374 2.663 50 70 EFIALO CCOc1cc2c(cc1C[N@@H+]1CCn3nc([C@@H](C)O)cc3C1)CCC2 ZINC000216924977 241223752 /nfs/dbraw/zinc/22/37/52/241223752.db2.gz CKPFTHOKJRRUKN-CQSZACIVSA-N 1 2 341.455 2.840 50 70 EFIALO CCOc1cc2c(cc1C[N@H+]1CCn3nc([C@@H](C)O)cc3C1)CCC2 ZINC000216924977 241223756 /nfs/dbraw/zinc/22/37/56/241223756.db2.gz CKPFTHOKJRRUKN-CQSZACIVSA-N 1 2 341.455 2.840 50 70 EFIALO CC(C)Cc1[nH+]c2ccccc2n1[C@@H](C)C(=O)NCCc1cn[nH]c1 ZINC000216964738 241230704 /nfs/dbraw/zinc/23/07/04/241230704.db2.gz SKPQCBXPBXZQMX-AWEZNQCLSA-N 1 2 339.443 2.878 50 70 EFIALO Cc1nc(N(C)Cc2ccccc2-n2cccn2)cc(C2CC(O)C2)[nH+]1 ZINC000218202585 241305407 /nfs/dbraw/zinc/30/54/07/241305407.db2.gz LEQPPJBHIBZYHY-UHFFFAOYSA-N 1 2 349.438 2.845 50 70 EFIALO CCOc1ccc(NC(=O)N[C@@H]2CCN(c3cccc[nH+]3)C2)cc1 ZINC000159745010 528535268 /nfs/dbraw/zinc/53/52/68/528535268.db2.gz KDTDRDVFCDLDDL-OAHLLOKOSA-N 1 2 326.400 2.881 50 70 EFIALO O[C@@H](c1cc2n(n1)CCN(Cc1[nH+]ccn1C1CC1)C2)c1ccccc1 ZINC000217868969 241280611 /nfs/dbraw/zinc/28/06/11/241280611.db2.gz KPXWPKYMLUWLQP-HXUWFJFHSA-N 1 2 349.438 2.512 50 70 EFIALO C[N@H+](CC(=O)N[C@@H]1CC(C)(C)Oc2ccccc21)Cc1cccnc1 ZINC000218054425 241294208 /nfs/dbraw/zinc/29/42/08/241294208.db2.gz XHSLTDLMYZTNNL-QGZVFWFLSA-N 1 2 339.439 2.932 50 70 EFIALO C[N@@H+](CC(=O)N[C@@H]1CC(C)(C)Oc2ccccc21)Cc1cccnc1 ZINC000218054425 241294211 /nfs/dbraw/zinc/29/42/11/241294211.db2.gz XHSLTDLMYZTNNL-QGZVFWFLSA-N 1 2 339.439 2.932 50 70 EFIALO O=C(Cn1cc[nH+]c1-c1ccccc1)N[C@@H]1CC(=O)Nc2ccccc21 ZINC000218715509 241340930 /nfs/dbraw/zinc/34/09/30/241340930.db2.gz RKKQBSPEWIJBRK-QGZVFWFLSA-N 1 2 346.390 2.750 50 70 EFIALO COc1cccc2cc(C(=O)N[C@@H]3CCN(c4cccc[nH+]4)C3)oc21 ZINC000161218199 473217945 /nfs/dbraw/zinc/21/79/45/473217945.db2.gz OYICJDVMKGEVAO-CQSZACIVSA-N 1 2 337.379 2.845 50 70 EFIALO C[NH+](C)[C@@H](C(=O)N1CCC(c2cc[nH]n2)CC1)c1ccccc1F ZINC000217672658 241267354 /nfs/dbraw/zinc/26/73/54/241267354.db2.gz PLFGYGWDVMOIQD-QGZVFWFLSA-N 1 2 330.407 2.558 50 70 EFIALO COc1ccccc1[C@@H]1CCCN1C(=O)C[N@H+](C)Cc1cccnc1 ZINC000217694583 241267959 /nfs/dbraw/zinc/26/79/59/241267959.db2.gz WTNAEVPEYCZBJS-SFHVURJKSA-N 1 2 339.439 2.886 50 70 EFIALO COc1ccccc1[C@@H]1CCCN1C(=O)C[N@@H+](C)Cc1cccnc1 ZINC000217694583 241267965 /nfs/dbraw/zinc/26/79/65/241267965.db2.gz WTNAEVPEYCZBJS-SFHVURJKSA-N 1 2 339.439 2.886 50 70 EFIALO COc1cccc(F)c1C(=O)N1CC[N@H+](C)[C@@H](c2ccccc2)C1 ZINC000217064360 241236871 /nfs/dbraw/zinc/23/68/71/241236871.db2.gz QAMLSYAFUNJHDK-MRXNPFEDSA-N 1 2 328.387 2.963 50 70 EFIALO COc1cccc(F)c1C(=O)N1CC[N@@H+](C)[C@@H](c2ccccc2)C1 ZINC000217064360 241236873 /nfs/dbraw/zinc/23/68/73/241236873.db2.gz QAMLSYAFUNJHDK-MRXNPFEDSA-N 1 2 328.387 2.963 50 70 EFIALO Cc1ncccc1C[N@@H+]1CCn2nc([C@H](O)c3ccccc3)cc2C1 ZINC000217419026 241248285 /nfs/dbraw/zinc/24/82/85/241248285.db2.gz OAZYICMPTLMFOS-HXUWFJFHSA-N 1 2 334.423 2.684 50 70 EFIALO Cc1ncccc1C[N@H+]1CCn2nc([C@H](O)c3ccccc3)cc2C1 ZINC000217419026 241248289 /nfs/dbraw/zinc/24/82/89/241248289.db2.gz OAZYICMPTLMFOS-HXUWFJFHSA-N 1 2 334.423 2.684 50 70 EFIALO O=C(N[C@H](Cn1cc[nH+]c1)c1ccccc1)c1ccn(C(F)F)n1 ZINC000218620034 241333969 /nfs/dbraw/zinc/33/39/69/241333969.db2.gz RKOJVSPRNOGGRD-CQSZACIVSA-N 1 2 331.326 2.646 50 70 EFIALO OCc1cc2n(n1)CC[N@H+](Cc1ccccc1OCc1ccccc1)C2 ZINC000217342078 241243981 /nfs/dbraw/zinc/24/39/81/241243981.db2.gz KTOJQCVIALVWSM-UHFFFAOYSA-N 1 2 349.434 2.970 50 70 EFIALO OCc1cc2n(n1)CC[N@@H+](Cc1ccccc1OCc1ccccc1)C2 ZINC000217342078 241243984 /nfs/dbraw/zinc/24/39/84/241243984.db2.gz KTOJQCVIALVWSM-UHFFFAOYSA-N 1 2 349.434 2.970 50 70 EFIALO CC(C)[C@@H](NC(=O)c1cc(=O)[nH]c2ccc(F)cc21)c1[nH+]ccn1C ZINC000218429094 241321743 /nfs/dbraw/zinc/32/17/43/241321743.db2.gz KHHXFTVIPWGINY-MRXNPFEDSA-N 1 2 342.374 2.528 50 70 EFIALO Cc1nc2c(s1)CCC[C@@H]2NC(=O)CC1=CSC2=[NH+]CCCN12 ZINC000218278407 241310121 /nfs/dbraw/zinc/31/01/21/241310121.db2.gz CIBVNIIAWWRVKJ-LBPRGKRZSA-N 1 2 348.497 2.985 50 70 EFIALO O=C(Cc1ccc(O)c(F)c1)NCc1ccccc1-n1cc[nH+]c1 ZINC000218285259 241311056 /nfs/dbraw/zinc/31/10/56/241311056.db2.gz CNVLPKRYHYXQNL-UHFFFAOYSA-N 1 2 325.343 2.576 50 70 EFIALO Cc1nc(N[C@@H]2CCOC[C@H]2OCc2cscn2)c2c([nH+]1)CCC2 ZINC000218674403 241336065 /nfs/dbraw/zinc/33/60/65/241336065.db2.gz JSMDEQRNWCDOSW-HZPDHXFCSA-N 1 2 346.456 2.516 50 70 EFIALO Cc1nc(NCc2noc(-c3ccccc3)n2)cc(C2CC(O)C2)[nH+]1 ZINC000218393058 241320014 /nfs/dbraw/zinc/32/00/14/241320014.db2.gz XNKGPFZBKIAARL-UHFFFAOYSA-N 1 2 337.383 2.685 50 70 EFIALO Cc1cc(C[N@@H+]2CCCn3nc([C@H](O)c4ccccc4)cc3C2)on1 ZINC000217942839 241285093 /nfs/dbraw/zinc/28/50/93/241285093.db2.gz KOEVVVDIQIXYND-LJQANCHMSA-N 1 2 338.411 2.667 50 70 EFIALO Cc1cc(C[N@H+]2CCCn3nc([C@H](O)c4ccccc4)cc3C2)on1 ZINC000217942839 241285097 /nfs/dbraw/zinc/28/50/97/241285097.db2.gz KOEVVVDIQIXYND-LJQANCHMSA-N 1 2 338.411 2.667 50 70 EFIALO CC(C)c1[nH+]c2ccccc2n1CCNC(=O)[C@@H]1CC(=O)OC1(C)C ZINC000218337130 241315611 /nfs/dbraw/zinc/31/56/11/241315611.db2.gz JTVUEYPQBNNJHD-ZDUSSCGKSA-N 1 2 343.427 2.618 50 70 EFIALO COc1cccc2cc(C(=O)N[C@H]3CCN(c4cccc[nH+]4)C3)oc21 ZINC000161218332 473217970 /nfs/dbraw/zinc/21/79/70/473217970.db2.gz OYICJDVMKGEVAO-AWEZNQCLSA-N 1 2 337.379 2.845 50 70 EFIALO CCc1[nH+]c(C)ccc1OCC(=O)N1CC(Oc2ccccc2F)C1 ZINC000217969406 241288616 /nfs/dbraw/zinc/28/86/16/241288616.db2.gz KKAHWABTHJRTDJ-UHFFFAOYSA-N 1 2 344.386 2.760 50 70 EFIALO Cc1[nH]c2c(c1C(=O)NCc1c[nH+]cn1CC(C)C)C(=O)CCC2 ZINC000218039813 241292055 /nfs/dbraw/zinc/29/20/55/241292055.db2.gz ZXYAJTNEYJOSRU-UHFFFAOYSA-N 1 2 328.416 2.625 50 70 EFIALO O[C@@H](c1cc2n(n1)CCN(Cc1c[nH+]cn1C1CC1)C2)c1ccccc1 ZINC000217112828 241236546 /nfs/dbraw/zinc/23/65/46/241236546.db2.gz YKCYUEQENXZAQH-HXUWFJFHSA-N 1 2 349.438 2.512 50 70 EFIALO CC(=O)c1ccc(C(=O)N[C@H]2CCC[N@H+](Cc3cccnc3)C2)s1 ZINC000218420123 241322490 /nfs/dbraw/zinc/32/24/90/241322490.db2.gz NMXLGQKHLCYYNA-HNNXBMFYSA-N 1 2 343.452 2.740 50 70 EFIALO CC(=O)c1ccc(C(=O)N[C@H]2CCC[N@@H+](Cc3cccnc3)C2)s1 ZINC000218420123 241322495 /nfs/dbraw/zinc/32/24/95/241322495.db2.gz NMXLGQKHLCYYNA-HNNXBMFYSA-N 1 2 343.452 2.740 50 70 EFIALO CC[C@@H](NC(=O)C1([NH+]2CCOCC2)CCCCC1)c1cccc(C)n1 ZINC000218230913 241308663 /nfs/dbraw/zinc/30/86/63/241308663.db2.gz PLKKKFKNODQJMP-QGZVFWFLSA-N 1 2 345.487 2.992 50 70 EFIALO COc1cccc(F)c1C(=O)N1CC[N@H+](C)[C@H](c2ccccc2)C1 ZINC000217064392 241235133 /nfs/dbraw/zinc/23/51/33/241235133.db2.gz QAMLSYAFUNJHDK-INIZCTEOSA-N 1 2 328.387 2.963 50 70 EFIALO COc1cccc(F)c1C(=O)N1CC[N@@H+](C)[C@H](c2ccccc2)C1 ZINC000217064392 241235135 /nfs/dbraw/zinc/23/51/35/241235135.db2.gz QAMLSYAFUNJHDK-INIZCTEOSA-N 1 2 328.387 2.963 50 70 EFIALO OCc1cc2n(n1)CCC[N@H+](Cc1ccc(C(F)(F)F)c(F)c1)C2 ZINC000217212450 241242807 /nfs/dbraw/zinc/24/28/07/241242807.db2.gz NFYWYGRTLGVVLQ-UHFFFAOYSA-N 1 2 343.324 2.939 50 70 EFIALO OCc1cc2n(n1)CCC[N@@H+](Cc1ccc(C(F)(F)F)c(F)c1)C2 ZINC000217212450 241242810 /nfs/dbraw/zinc/24/28/10/241242810.db2.gz NFYWYGRTLGVVLQ-UHFFFAOYSA-N 1 2 343.324 2.939 50 70 EFIALO CC(=O)c1ccc(C(=O)N[C@@H]2CCC[N@H+](Cc3cccnc3)C2)s1 ZINC000218420032 241321769 /nfs/dbraw/zinc/32/17/69/241321769.db2.gz NMXLGQKHLCYYNA-OAHLLOKOSA-N 1 2 343.452 2.740 50 70 EFIALO CC(=O)c1ccc(C(=O)N[C@@H]2CCC[N@@H+](Cc3cccnc3)C2)s1 ZINC000218420032 241321784 /nfs/dbraw/zinc/32/17/84/241321784.db2.gz NMXLGQKHLCYYNA-OAHLLOKOSA-N 1 2 343.452 2.740 50 70 EFIALO Cc1[nH+]c2ccccc2n1CCC(=O)N[C@@H](c1nccn1C)C(C)C ZINC000218190024 241304019 /nfs/dbraw/zinc/30/40/19/241304019.db2.gz ZYEZRBBXXLWSHX-GOSISDBHSA-N 1 2 339.443 2.982 50 70 EFIALO Cc1cn2cc(C(=O)N[C@@H]3[C@@H](C4CCCC4)[C@H]4OCC[C@@H]34)ccc2[nH+]1 ZINC000218051619 279005153 /nfs/dbraw/zinc/00/51/53/279005153.db2.gz MDVPGQLSQLZIFQ-NQYYFHDYSA-N 1 2 339.439 2.966 50 70 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