smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCOC[C@@H](O)C[N@@H+](CCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1 ZINC000036309114 518299805 /nfs/dbraw/zinc/29/98/05/518299805.db2.gz VOHWOUQGTHVQLE-URXFXBBRSA-N 1 1 486.634 2.520 50 30 JFEAMO C#CCOC[C@@H](O)C[N@H+](CCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1 ZINC000036309114 518299810 /nfs/dbraw/zinc/29/98/10/518299810.db2.gz VOHWOUQGTHVQLE-URXFXBBRSA-N 1 1 486.634 2.520 50 30 JFEAMO C#CCOC[C@@H](O)C[N@@H+](CCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1 ZINC000036309444 518300761 /nfs/dbraw/zinc/30/07/61/518300761.db2.gz YDOPSMFSWCDOMQ-URXFXBBRSA-N 1 1 486.634 2.520 50 30 JFEAMO C#CCOC[C@@H](O)C[N@H+](CCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1 ZINC000036309444 518300766 /nfs/dbraw/zinc/30/07/66/518300766.db2.gz YDOPSMFSWCDOMQ-URXFXBBRSA-N 1 1 486.634 2.520 50 30 JFEAMO C#CCOC[C@@H](O)C[N@H+](Cc1nc2sc(C(=O)OCC)c(C)c2c(=O)[nH]1)C1CCCCC1 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/nfs/dbraw/zinc/75/07/88/518750788.db2.gz PPKQUPLSCGXPOW-GCJKJVERSA-N 1 1 460.596 2.757 50 30 JFEAMO C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1)C[C@@H](O)COC ZINC000036308974 518750795 /nfs/dbraw/zinc/75/07/95/518750795.db2.gz PPKQUPLSCGXPOW-GCJKJVERSA-N 1 1 460.596 2.757 50 30 JFEAMO C=CCOc1ccccc1CN1C[C@H](Sc2nccn2C)C[C@H]1C(=O)N1CCC[N@@H+](C)CC1 ZINC000012245085 519072973 /nfs/dbraw/zinc/07/29/73/519072973.db2.gz ROTKVCFJOARZRG-YADHBBJMSA-N 1 1 469.655 2.884 50 30 JFEAMO CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CC[NH2+]CC3)[C@H]2c2cccs2)cc1 ZINC000102369225 534968626 /nfs/dbraw/zinc/96/86/26/534968626.db2.gz HLMYPXOAOSQUMH-MRJHHRETSA-N 1 1 455.580 2.862 50 30 JFEAMO COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(CC[NH+]5CCOCC5)c4ncn3n2)cc1 ZINC000013608463 555532281 /nfs/dbraw/zinc/53/22/81/555532281.db2.gz UHKUEARFWQBDCK-VULFUBBASA-N 1 1 463.542 2.587 50 30 JFEAMO C=CCN1C(=O)[C@@]2(SC1=S)[C@H](c1ccncc1)C[N@@H+](C)[C@@]21c2cc(OC)ccc2N(C)C1=O ZINC000013630111 555541623 /nfs/dbraw/zinc/54/16/23/555541623.db2.gz GHAOPEFWAWKIKB-GLYQVZKVSA-N 1 1 480.615 2.776 50 30 JFEAMO C=CCN1C(=O)[C@@]2(SC1=S)[C@H](c1ccncc1)C[N@H+](C)[C@@]21c2cc(OC)ccc2N(C)C1=O ZINC000013630111 555541627 /nfs/dbraw/zinc/54/16/27/555541627.db2.gz GHAOPEFWAWKIKB-GLYQVZKVSA-N 1 1 480.615 2.776 50 30 JFEAMO COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc([N+](=O)[O-])c2)c(O)c1 ZINC000020309809 555767379 /nfs/dbraw/zinc/76/73/79/555767379.db2.gz URAOBOGEOHIEBZ-FQEVSTJZSA-N 1 1 455.467 2.839 50 30 JFEAMO COc1ccc(C(=O)C2C(=O)C(=O)N(CCC[NH+](C)C)[C@@]23c2ccccc2N(C)C3=O)cc1C ZINC000024147252 556123794 /nfs/dbraw/zinc/12/37/94/556123794.db2.gz AVHXMRNWTYOEKG-SANMLTNESA-N 1 1 463.534 2.664 50 30 JFEAMO C[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc(C#N)cc2)CC1 ZINC000008687927 562953584 /nfs/dbraw/zinc/95/35/84/562953584.db2.gz CUFFPLVSARSKII-UHFFFAOYSA-N 1 1 467.595 2.737 50 30 JFEAMO COc1ccc(OC)c(/C=C2\Oc3c(cc(C[NH2+][C@@H]4CCS(=O)(=O)C4)c(O)c3C)C2=O)c1 ZINC000057312236 569596342 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/nfs/dbraw/zinc/16/31/32/195163132.db2.gz JNHAGYLMZMJLRG-UHFFFAOYSA-N 1 1 491.639 2.829 50 30 JFEAMO Cc1noc(C)c1S(=O)(=O)N1CCC[N@@H+](CCC(=O)Nc2sc3c(c2C#N)CCCC3)CC1 ZINC000012869985 195163135 /nfs/dbraw/zinc/16/31/35/195163135.db2.gz JNHAGYLMZMJLRG-UHFFFAOYSA-N 1 1 491.639 2.829 50 30 JFEAMO C#CCOC[C@@H](O)C[N@H+](CCCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1 ZINC000036309038 518298066 /nfs/dbraw/zinc/29/80/66/518298066.db2.gz BXZMNULLCJETOR-URXFXBBRSA-N 1 1 486.634 2.602 50 30 JFEAMO C#CCOC[C@@H](O)C[N@@H+](Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[nH]1)C(C)C ZINC000036207709 518305192 /nfs/dbraw/zinc/30/51/92/518305192.db2.gz APIIJYKCHPNITM-KRWDZBQOSA-N 1 1 471.579 2.890 50 30 JFEAMO C#CCOC[C@@H](O)C[N@H+](Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[nH]1)C(C)C ZINC000036207709 518305197 /nfs/dbraw/zinc/30/51/97/518305197.db2.gz APIIJYKCHPNITM-KRWDZBQOSA-N 1 1 471.579 2.890 50 30 JFEAMO C#CCOC[C@H](O)C[N@H+](CC=C)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1 ZINC000036309718 518309288 /nfs/dbraw/zinc/30/92/88/518309288.db2.gz LCYRQNCVLAAPBO-OFNKIYASSA-N 1 1 472.582 2.891 50 30 JFEAMO C#CCOC[C@H](O)C[N@@H+](CC=C)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1 ZINC000036309718 518309293 /nfs/dbraw/zinc/30/92/93/518309293.db2.gz LCYRQNCVLAAPBO-OFNKIYASSA-N 1 1 472.582 2.891 50 30 JFEAMO C#CCOC[C@H](O)C[N@@H+](Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[nH]1)C(C)C ZINC000036207710 518313320 /nfs/dbraw/zinc/31/33/20/518313320.db2.gz APIIJYKCHPNITM-QGZVFWFLSA-N 1 1 471.579 2.890 50 30 JFEAMO C#CCOC[C@H](O)C[N@H+](Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[nH]1)C(C)C ZINC000036207710 518313327 /nfs/dbraw/zinc/31/33/27/518313327.db2.gz APIIJYKCHPNITM-QGZVFWFLSA-N 1 1 471.579 2.890 50 30 JFEAMO CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CC[NH2+]CC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009234399 519778564 /nfs/dbraw/zinc/77/85/64/519778564.db2.gz ZWVZZYFFGZKDGA-HSZRJFAPSA-N 1 1 494.548 2.866 50 30 JFEAMO CC[NH+]1CCN(c2nc3ccccc3nc2C(C#N)C(=O)NCCc2ccc(OC)c(OC)c2)CC1 ZINC000009579791 521700694 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