smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)N1CCn2c(=O)c([O-])c(C(=O)NCc3ccc(F)cc3)nc2C1(C)C ZINC000036519892 205017569 /nfs/dbraw/zinc/01/75/69/205017569.db2.gz YMYKBPMPQKAKDN-UHFFFAOYSA-N -1 1 388.399 1.115 1 0 GDAFMM COc1c(C)c2c(c(O)c1C/C=C(\C)C[N@H+](C)CCP(=O)([O-])[O-])C(=O)OC2 ZINC000040566883 205067965 /nfs/dbraw/zinc/06/79/65/205067965.db2.gz XAEYBURIKPZWDA-VZUCSPMQSA-N -1 1 399.380 1.978 1 0 GDAFMM COc1c(C)c2c(c(O)c1C/C=C(\C)C[N@@H+](C)CCP(=O)([O-])[O-])C(=O)OC2 ZINC000040566883 205067970 /nfs/dbraw/zinc/06/79/70/205067970.db2.gz XAEYBURIKPZWDA-VZUCSPMQSA-N -1 1 399.380 1.978 1 0 GDAFMM Cc1c(N2C[C@H]3NCCO[C@H]3C2)c(F)cn2c(=O)c(C(=O)[O-])cc(C3CC3)c12 ZINC000006520984 204182357 /nfs/dbraw/zinc/18/23/57/204182357.db2.gz ITAYDTXYGHMORV-CVEARBPZSA-N -1 1 387.411 1.500 1 0 GDAFMM Nc1ncnc2c1ncn2CCO[C@@H](Cc1ccccc1)C[P@](=O)([O-])O ZINC000072175842 205317504 /nfs/dbraw/zinc/31/75/04/205317504.db2.gz AJPRHYCVFJQRCC-ZDUSSCGKSA-N -1 1 377.341 1.214 1 0 GDAFMM COc1cc(-c2c(C(=O)c3ccc([O-])cc3)[nH]c3[nH]c(=O)[nH]c(=O)c32)ccc1O ZINC000014687350 203794124 /nfs/dbraw/zinc/79/41/24/203794124.db2.gz AVGCGIZEHNWZLG-UHFFFAOYSA-N -1 1 393.355 1.862 1 0 GDAFMM CSCC[C@H](NC(=O)CN(c1nc(Cl)nc2[nH]cnc21)C1CC1)C(=O)[O-] ZINC000045386950 205096117 /nfs/dbraw/zinc/09/61/17/205096117.db2.gz HPDYTWXQRGMIOK-VIFPVBQESA-N -1 1 398.876 1.298 1 0 GDAFMM O=C(NCc1cc(F)cc(F)c1)c1nc(N2CCCCS2(=O)=O)ccc1[O-] ZINC000073139040 136171487 /nfs/dbraw/zinc/17/14/87/136171487.db2.gz JZGABYAPBDOUTM-UHFFFAOYSA-N -1 1 397.403 1.925 1 0 GDAFMM O=S(=O)(Cc1n[n-]c(=S)o1)c1c[nH]cc1S(=O)(=O)c1ccccc1 ZINC000043120245 205082341 /nfs/dbraw/zinc/08/23/41/205082341.db2.gz XKGMBICGJXCGRZ-UHFFFAOYSA-N -1 1 385.448 1.867 1 0 GDAFMM COc1ccncc1Oc1ccc(N2C(=O)CC[C@@]23C(=O)[N-]C(=O)NC3=O)cc1 ZINC000028132849 581097708 /nfs/dbraw/zinc/09/77/08/581097708.db2.gz ABVSHXSHGCSUFR-UHFFFAOYSA-N -1 1 396.359 1.954 1 0 GDAFMM N[C@H](Cc1cc2n(n1)-c1ccc(O)cc1CC2)C(=O)Nc1ccccc1C(=O)[O-] ZINC000071341874 205284372 /nfs/dbraw/zinc/28/43/72/205284372.db2.gz GUWCDBJDNOANAZ-QGZVFWFLSA-N -1 1 392.415 1.883 1 0 GDAFMM CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC(=O)[C@H](C)N)C(C)C)C(=O)[O-] ZINC000036177610 205008635 /nfs/dbraw/zinc/00/86/35/205008635.db2.gz JLKFUAKRAIXIBC-MDLJMBGESA-N -1 1 397.516 1.172 1 0 GDAFMM C[C@@H]1CCC(C(=O)[O-])=C(NC(=O)[C@@H](N)Cc2nc(-c3ccc(F)cn3)no2)C1 ZINC000071410496 205282608 /nfs/dbraw/zinc/28/26/08/205282608.db2.gz CDYGJIFOATYSNF-SKDRFNHKSA-N -1 1 389.387 1.415 1 0 in-vivo GDAFMM O=C([O-])[C@@H]1CN(CCC[P@@](=O)([O-])O)CC[NH+]1CCCCc1ccccc1 ZINC000026732958 207318195 /nfs/dbraw/zinc/31/81/95/207318195.db2.gz NBHNHPDIMGRAMB-KRWDZBQOSA-N -1 1 384.413 1.648 1 0 GDAFMM O=C([O-])[C@@H]1CN(CCCP(=O)([O-])O)CC[N@@H+]1CCCCc1ccccc1 ZINC000026732958 207318200 /nfs/dbraw/zinc/31/82/00/207318200.db2.gz NBHNHPDIMGRAMB-KRWDZBQOSA-N -1 1 384.413 1.648 1 0 GDAFMM O=C([O-])[C@@H]1CN(CCCP(=O)([O-])O)CC[N@H+]1CCCCc1ccccc1 ZINC000026732958 207318205 /nfs/dbraw/zinc/31/82/05/207318205.db2.gz NBHNHPDIMGRAMB-KRWDZBQOSA-N -1 1 384.413 1.648 1 0 GDAFMM CCn1c(Cc2cc(OC)c(OC)cc2S(=O)(=O)N(C)C)n[n-]c1=S ZINC000082153621 208082402 /nfs/dbraw/zinc/08/24/02/208082402.db2.gz IDUNKBLGHCADNX-UHFFFAOYSA-N -1 1 386.499 1.819 1 0 GDAFMM O=C([O-])C1=C(Cc2ccccc2)CS[C@@H]2[C@H](NC(=O)C(F)(F)F)C(=O)N12 ZINC000169344237 208732582 /nfs/dbraw/zinc/73/25/82/208732582.db2.gz MIIHNOKECOGVCD-ZWNOBZJWSA-N -1 1 386.351 1.530 1 0 GDAFMM [NH3+][C@@H](/C=C(\CCCCCCNC(=O)c1ccccc1)C[P@](=O)([O-])O)C(=O)[O-] ZINC000013834048 207003224 /nfs/dbraw/zinc/00/32/24/207003224.db2.gz GPBNGQRQDSZURG-GRNBYLDVSA-N -1 1 398.396 1.883 1 0 GDAFMM CN(C)C[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CCO1 ZINC000026288187 207311063 /nfs/dbraw/zinc/31/10/63/207311063.db2.gz OHYCLACLIAWZLD-ZDUSSCGKSA-N -1 1 389.427 1.941 1 0 GDAFMM COc1ccc(/C=c2\[n-]c(=O)/c(=C/c3c[nH]c4ccccc34)[nH]c2=O)cc1OC ZINC000028011590 207333655 /nfs/dbraw/zinc/33/36/55/207333655.db2.gz QRNGDVVTRCNUDO-YYIZJUOFSA-N -1 1 389.411 1.219 1 0 GDAFMM CCN(Cc1cc(C(F)(F)F)cc2[nH]c(=O)c(=O)[nH]c12)[C@@H](C)[P@](=O)([O-])O ZINC000001546578 206385867 /nfs/dbraw/zinc/38/58/67/206385867.db2.gz UMABTHKGGDBYKA-SSDOTTSWSA-N -1 1 395.274 1.581 1 0 GDAFMM CC[N@H+](Cc1cc(C(F)(F)F)cc2[nH]c(=O)c(=O)[nH]c12)[C@@H](C)P(=O)([O-])[O-] ZINC000001546578 206385872 /nfs/dbraw/zinc/38/58/72/206385872.db2.gz UMABTHKGGDBYKA-SSDOTTSWSA-N -1 1 395.274 1.581 1 0 GDAFMM CC[N@@H+](Cc1cc(C(F)(F)F)cc2[nH]c(=O)c(=O)[nH]c12)[C@@H](C)P(=O)([O-])[O-] ZINC000001546578 206385875 /nfs/dbraw/zinc/38/58/75/206385875.db2.gz UMABTHKGGDBYKA-SSDOTTSWSA-N -1 1 395.274 1.581 1 0 GDAFMM C[C@H](N[C@H](c1cccc2[nH]c(=O)c(=O)[nH]c21)[P@](=O)([O-])O)c1ccccc1 ZINC000001910664 206394313 /nfs/dbraw/zinc/39/43/13/206394313.db2.gz FBOPVIWMYMFESR-BTDLBPIBSA-N -1 1 375.321 1.744 1 0 GDAFMM O=C1c2c(O)c([O-])c(Br)c(=O)n2CCN1Cc1ccc(F)cc1 ZINC000028825275 207349558 /nfs/dbraw/zinc/34/95/58/207349558.db2.gz DQJCPBNTEWWPSV-UHFFFAOYSA-N -1 1 383.173 1.817 1 0 GDAFMM CCCC(=O)N1C[C@H]([N@@H+](C)CC(=O)[O-])C[C@H]1C(=O)Oc1ccccc1C(=O)[O-] ZINC000027632937 207328217 /nfs/dbraw/zinc/32/82/17/207328217.db2.gz ZZZJNXSUJBNLNQ-OCCSQVGLSA-N -1 1 392.408 1.076 1 0 GDAFMM O=C([O-])[C@H]1CN(CCC[P@@](=O)([O-])O)CC[NH+]1CCCCc1ccccc1 ZINC000026732962 207317607 /nfs/dbraw/zinc/31/76/07/207317607.db2.gz NBHNHPDIMGRAMB-QGZVFWFLSA-N -1 1 384.413 1.648 1 0 GDAFMM O=C([O-])[C@H]1CN(CCCP(=O)([O-])O)CC[N@@H+]1CCCCc1ccccc1 ZINC000026732962 207317611 /nfs/dbraw/zinc/31/76/11/207317611.db2.gz NBHNHPDIMGRAMB-QGZVFWFLSA-N -1 1 384.413 1.648 1 0 GDAFMM O=C([O-])[C@H]1CN(CCCP(=O)([O-])O)CC[N@H+]1CCCCc1ccccc1 ZINC000026732962 207317615 /nfs/dbraw/zinc/31/76/15/207317615.db2.gz NBHNHPDIMGRAMB-QGZVFWFLSA-N -1 1 384.413 1.648 1 0 GDAFMM O=C1NC[C@]2(C(=O)[N-]C(=O)NC2=O)N1c1ccc(Oc2ccc(F)cc2)nc1 ZINC000028960299 207352832 /nfs/dbraw/zinc/35/28/32/207352832.db2.gz DJCAIEAYZGFFDA-UHFFFAOYSA-N -1 1 385.311 1.488 1 0 GDAFMM [NH3+][C@H](/C=C(\CCCCCCNC(=O)c1ccccc1)C[P@](=O)([O-])O)C(=O)[O-] ZINC000013834049 210094320 /nfs/dbraw/zinc/09/43/20/210094320.db2.gz GPBNGQRQDSZURG-WCRPCQDQSA-N -1 1 398.396 1.883 1 0 GDAFMM CNC(=O)c1nc(-c2cccc([N-]S(=O)(=O)c3ccccc3)c2)cnc1N ZINC000095576650 211278699 /nfs/dbraw/zinc/27/86/99/211278699.db2.gz QXWFZVFZPWJEKQ-UHFFFAOYSA-N -1 1 383.433 1.886 1 0 GDAFMM COc1ccc([C@@H]2[C@@H](C(=O)[O-])[C@H](c3ccc4c(c3)OCO4)CN2CC(N)=O)cc1 ZINC000013746902 210087852 /nfs/dbraw/zinc/08/78/52/210087852.db2.gz CQNUXGPALBHTAC-RYGJVYDSSA-N -1 1 398.415 1.751 1 0 GDAFMM C/C=C(/CO)C(=O)O[C@@H]1Cc2c([O-])c3c(=O)cc(CO)oc3cc2OC1(C)C ZINC000085595314 291103690 /nfs/dbraw/zinc/10/36/90/291103690.db2.gz ZDTLYBOFLSPSTL-AGHZKPIHSA-N -1 1 390.388 1.555 1 0 biogenic,in-vitro GDAFMM C/C=C(/CO)C(=O)O[C@@H]1Cc2c(=O)c3c([O-])cc(CO)oc-3cc2OC1(C)C ZINC000085595314 291103691 /nfs/dbraw/zinc/10/36/91/291103691.db2.gz ZDTLYBOFLSPSTL-AGHZKPIHSA-N -1 1 390.388 1.555 1 0 biogenic,in-vitro GDAFMM Nc1c(Br)c(=O)[nH]c(=O)n1CCCCCCCC[P@](=O)([O-])O ZINC000013558088 210066813 /nfs/dbraw/zinc/06/68/13/210066813.db2.gz WOBYFPKSIPWTJD-UHFFFAOYSA-N -1 1 398.194 1.400 1 0 GDAFMM Nc1ncnc2c1ncn2C[C@H](CO)C[C@@H](c1ccccc1)[P@](=O)([O-])O ZINC000001633689 209335308 /nfs/dbraw/zinc/33/53/08/209335308.db2.gz NAVKJVURJYZGQN-YPMHNXCESA-N -1 1 377.341 1.326 1 0 GDAFMM Nc1nc2c(ncn2Cc2cccc(CSC[P@](=O)([O-])O)c2)c(=O)[nH]1 ZINC000001534068 209332002 /nfs/dbraw/zinc/33/20/02/209332002.db2.gz FOFBSKVVLYSISQ-UHFFFAOYSA-N -1 1 381.354 1.119 1 0 GDAFMM CN[C@@H](Cc1nc(-c2ccc(O)cc2)no1)C(=O)Nc1ccccc1C(=O)[O-] ZINC000071332322 211047013 /nfs/dbraw/zinc/04/70/13/211047013.db2.gz VJTFHHRERHXXLT-HNNXBMFYSA-N -1 1 382.376 1.910 1 0 GDAFMM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1F ZINC000004079720 209463304 /nfs/dbraw/zinc/46/33/04/209463304.db2.gz AUDOWKNXSQNFAK-UHFFFAOYSA-N -1 1 377.397 1.486 3 0 GDAFMM Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccccc3)O2)c(=O)[n-]c1=S ZINC000082153975 211163265 /nfs/dbraw/zinc/16/32/65/211163265.db2.gz JYKAMNMZCKKUSR-MJBXVCDLSA-N -1 1 392.506 1.849 1 0 GDAFMM N[C@@H](Cc1cc2n(n1)-c1ccc(O)cc1CC2)C(=O)Nc1ccccc1C(=O)[O-] ZINC000071341875 211046984 /nfs/dbraw/zinc/04/69/84/211046984.db2.gz GUWCDBJDNOANAZ-KRWDZBQOSA-N -1 1 392.415 1.883 1 0 GDAFMM CC(=O)N1CCCC[C@@H]1C1=NC(C(=O)NCc2ccc(F)cc2)C(=O)C(=O)[N-]1 ZINC000043024740 210805619 /nfs/dbraw/zinc/80/56/19/210805619.db2.gz OSTKSXZFVKVFBY-CQSZACIVSA-N -1 1 388.399 1.618 1 0 GDAFMM COC(=O)c1sc2nc([S@@](=O)Cc3ccccn3)[n-]c2c1C(=O)OC ZINC000013448914 210061930 /nfs/dbraw/zinc/06/19/30/210061930.db2.gz FKYPEVCSOQPMKX-RUZDIDTESA-N -1 1 379.419 1.900 1 0 GDAFMM Nc1ncnc2c1ncn2C[C@@H](CO)C[C@H](c1ccccc1)[P@](=O)([O-])O ZINC000001633686 209335009 /nfs/dbraw/zinc/33/50/09/209335009.db2.gz NAVKJVURJYZGQN-WCQYABFASA-N -1 1 377.341 1.326 1 0 GDAFMM Nc1ncnc2c1ncn2CCO[C@H](Cc1ccccc1)C[P@](=O)([O-])O ZINC000072175843 222216158 /nfs/dbraw/zinc/21/61/58/222216158.db2.gz AJPRHYCVFJQRCC-CYBMUJFWSA-N -1 1 377.341 1.214 1 0 GDAFMM CN1C(=O)Nc2ccc(OC(=O)C=Cc3ccccc3)cc2[C@]12NC(=O)[N-]C2=O ZINC000013455935 221269390 /nfs/dbraw/zinc/26/93/90/221269390.db2.gz PWIVTBUUKMPCAZ-OSICKASQSA-N -1 1 392.371 1.775 1 0 GDAFMM [NH3+][C@@H](Cc1nc2c(Cl)ccc(Cl)c2nc1C[P@](=O)([O-])O)C(=O)[O-] ZINC000001533939 212249221 /nfs/dbraw/zinc/24/92/21/212249221.db2.gz AUCSMMMJEVXCDU-ZETCQYMHSA-N -1 1 380.124 1.569 1 0 GDAFMM [NH3+][C@H](Cc1nc2c(Cl)ccc(Cl)c2nc1C[P@](=O)([O-])O)C(=O)[O-] ZINC000013861295 221292385 /nfs/dbraw/zinc/29/23/85/221292385.db2.gz AUCSMMMJEVXCDU-SSDOTTSWSA-N -1 1 380.124 1.569 1 0 GDAFMM Nc1ncnc2c1ncn2C[C@@H](CO)C[C@@H](c1ccccc1)[P@](=O)([O-])O ZINC000001633687 212251457 /nfs/dbraw/zinc/25/14/57/212251457.db2.gz NAVKJVURJYZGQN-AAEUAGOBSA-N -1 1 377.341 1.326 1 0 GDAFMM CC(=O)N(C)[C@H]1CCCn2c(=O)c([O-])c(C(=O)NCc3ccc(F)cc3)nc21 ZINC000014979482 221322868 /nfs/dbraw/zinc/32/28/68/221322868.db2.gz ZMLCBQMRMOWVSI-AWEZNQCLSA-N -1 1 388.399 1.331 1 0 GDAFMM CC(=O)N(C)[C@@H]1CCCn2c(=O)c([O-])c(C(=O)NCc3ccc(F)cc3)nc21 ZINC000014979479 221323447 /nfs/dbraw/zinc/32/34/47/221323447.db2.gz ZMLCBQMRMOWVSI-CQSZACIVSA-N -1 1 388.399 1.331 1 0 GDAFMM [NH3+][C@@H](Cc1nc2cc(Cl)c(Cl)cc2nc1C[P@](=O)([O-])O)C(=O)[O-] ZINC000001533934 212248891 /nfs/dbraw/zinc/24/88/91/212248891.db2.gz HYMGARVNBZIVCW-ZETCQYMHSA-N -1 1 380.124 1.569 1 0 GDAFMM [NH3+][C@H](Cc1nc2cc(Cl)c(Cl)cc2nc1C[P@](=O)([O-])O)C(=O)[O-] ZINC000013861294 221291519 /nfs/dbraw/zinc/29/15/19/221291519.db2.gz HYMGARVNBZIVCW-SSDOTTSWSA-N -1 1 380.124 1.569 1 0 GDAFMM CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)[O-] ZINC000028466127 221677704 /nfs/dbraw/zinc/67/77/04/221677704.db2.gz YTILBRIUASDGBL-BZSNNMDCSA-N -1 1 391.512 1.703 1 0 GDAFMM