smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]1CN(C)C(=O)C[N@@H+]1Cc1cc(C(=O)[O-])ccc1O ZINC001231567477 805818825 /nfs/dbraw/zinc/81/88/25/805818825.db2.gz ZYAAEKSLSXNJFP-VIFPVBQESA-N 0 2 278.308 0.753 20 10 CCCDLN C[C@H]1CN(C)C(=O)C[N@H+]1Cc1cc(C(=O)[O-])ccc1O ZINC001231567477 805818833 /nfs/dbraw/zinc/81/88/33/805818833.db2.gz ZYAAEKSLSXNJFP-VIFPVBQESA-N 0 2 278.308 0.753 20 10 CCCDLN COc1ccc(N(C)Cc2n[nH]c(=O)[nH]2)c(OC)c1 ZINC000089263413 349380584 /nfs/dbraw/zinc/38/05/84/349380584.db2.gz QJXGFQGCZGTUCO-UHFFFAOYSA-N 0 2 264.285 0.752 20 10 CCCDLN CCN1CC(=O)N[C@H]1c1cc([N+](=O)[O-])ccc1O ZINC000189891037 285182386 /nfs/dbraw/zinc/18/23/86/285182386.db2.gz LDYGXPJYZYIUAC-LLVKDONJSA-N 0 2 251.242 0.751 20 10 CCCDLN COC(=O)CS(=O)(=O)Nc1ccc(O)cc1OC ZINC001259025802 808722617 /nfs/dbraw/zinc/72/26/17/808722617.db2.gz AYWGVEKTLJCAFY-UHFFFAOYSA-N 0 2 275.282 0.316 20 10 CCCDLN Cn1cc(S(=O)(=O)Nc2ccc(O)cc2)cn1 ZINC000048440716 649321622 /nfs/dbraw/zinc/32/16/22/649321622.db2.gz LJHJYCNLXSSEBD-UHFFFAOYSA-N 0 2 253.283 0.927 20 10 CCCDLN OC[C@H]1CN(Cc2c(F)ccc(F)c2O)CCO1 ZINC001139680750 799829314 /nfs/dbraw/zinc/82/93/14/799829314.db2.gz AZQWGVLTOJEWCZ-MRVPVSSYSA-N 0 2 259.252 0.864 20 10 CCCDLN CN1CC[C@@]2(CCN(C(=O)c3cc(O)[nH]c(=O)c3)C2)C1=O ZINC001269381295 813349969 /nfs/dbraw/zinc/34/99/69/813349969.db2.gz JEVNUBWZKJQPQF-AWEZNQCLSA-N 0 2 291.307 0.187 20 10 CCCDLN C[N@H+]1C[C@H]2CN(Cc3ccc(C(=O)[O-])cc3O)C[C@@H](C1)O2 ZINC001276008833 848888907 /nfs/dbraw/zinc/88/89/07/848888907.db2.gz CPMIUQSGUVWCQA-BETUJISGSA-N 0 2 292.335 0.605 20 10 CCCDLN C[N@@H+]1C[C@H]2CN(Cc3ccc(C(=O)[O-])cc3O)C[C@@H](C1)O2 ZINC001276008833 848888909 /nfs/dbraw/zinc/88/89/09/848888909.db2.gz CPMIUQSGUVWCQA-BETUJISGSA-N 0 2 292.335 0.605 20 10 CCCDLN C[C@](CO)([NH2+]Cc1ccc(F)c(F)c1O)C(=O)[O-] ZINC001592750938 979317326 /nfs/dbraw/zinc/31/73/26/979317326.db2.gz QJOIBXSZDZJZBD-LLVKDONJSA-N 0 2 261.224 0.596 20 10 CCCDLN O=C([O-])[C@@]1([NH2+]Cc2cc([N+](=O)[O-])ccc2O)CCOC1 ZINC000789901901 581161305 /nfs/dbraw/zinc/16/13/05/581161305.db2.gz GXQGEDMNKORHRA-GFCCVEGCSA-N 0 2 282.252 0.634 20 10 CCCDLN O=C(N=c1[nH]cnn2cccc12)c1cccc(O)c1O ZINC001148212711 840761651 /nfs/dbraw/zinc/76/16/51/840761651.db2.gz HGGOKTPBIMKIDN-UHFFFAOYSA-N 0 2 270.248 0.815 20 10 CCCDLN Cc1ccc(O)c(C[N@@H+]2CCOC[C@@H]2C(=O)[O-])c1 ZINC000088381762 958054783 /nfs/dbraw/zinc/05/47/83/958054783.db2.gz VIAZYMHBXODCMP-LLVKDONJSA-N 0 2 251.282 0.986 20 10 CCCDLN Cc1ccc(O)c(C[N@H+]2CCOC[C@@H]2C(=O)[O-])c1 ZINC000088381762 958054791 /nfs/dbraw/zinc/05/47/91/958054791.db2.gz VIAZYMHBXODCMP-LLVKDONJSA-N 0 2 251.282 0.986 20 10 CCCDLN COC(=O)c1cc(O)ccc1NS(=O)(=O)c1cn[nH]c1 ZINC000775287268 582017318 /nfs/dbraw/zinc/01/73/18/582017318.db2.gz XQBCDSQUNNRFRM-UHFFFAOYSA-N 0 2 297.292 0.703 20 10 CCCDLN CC1=NN(C2=NS(=O)(=O)c3ccccc32)C(=O)C1 ZINC000917348411 614972703 /nfs/dbraw/zinc/97/27/03/614972703.db2.gz YJGZJZCXMOCELL-UHFFFAOYSA-N 0 2 263.278 0.744 20 10 CCCDLN CCOCCS(=O)(=O)Nc1cccc(O)c1O ZINC001187283699 844687194 /nfs/dbraw/zinc/68/71/94/844687194.db2.gz OOIVEHFMTRABGH-UHFFFAOYSA-N 0 2 261.299 0.876 20 10 CCCDLN O=C(NCc1nc[nH]n1)c1cc(O)c(O)c(Cl)c1 ZINC001193626209 846129987 /nfs/dbraw/zinc/12/99/87/846129987.db2.gz SGDWFNLVABNMRJ-UHFFFAOYSA-N 0 2 268.660 0.799 20 10 CCCDLN O=C(NCc1nnc[nH]1)c1cc(O)c(O)c(Cl)c1 ZINC001193626209 846129990 /nfs/dbraw/zinc/12/99/90/846129990.db2.gz SGDWFNLVABNMRJ-UHFFFAOYSA-N 0 2 268.660 0.799 20 10 CCCDLN CC(=O)C(=O)COC(=O)C(C)(C)NC(=O)C(F)(F)F ZINC000808541802 613658221 /nfs/dbraw/zinc/65/82/21/613658221.db2.gz RQOUWRROBJWYAH-UHFFFAOYSA-N 0 2 283.202 0.145 20 10 CCCDLN CCOC(=O)CS(=O)(=O)Nc1cc(F)c(O)c(F)c1 ZINC001195973579 846656571 /nfs/dbraw/zinc/65/65/71/846656571.db2.gz UAMKDXXQXBQPKU-UHFFFAOYSA-N 0 2 295.263 0.975 20 10 CCCDLN O=C([O-])[C@]1([NH2+]Cc2cc([N+](=O)[O-])ccc2O)CCOC1 ZINC000789901902 581161346 /nfs/dbraw/zinc/16/13/46/581161346.db2.gz GXQGEDMNKORHRA-LBPRGKRZSA-N 0 2 282.252 0.634 20 10 CCCDLN C[C@@H]([NH2+]Cc1nnn(C)n1)c1cc([N+](=O)[O-])ccc1[O-] ZINC000787034494 581456230 /nfs/dbraw/zinc/45/62/30/581456230.db2.gz ZECKTYTWEYUBED-SSDOTTSWSA-N 0 2 278.272 0.675 20 10 CCCDLN O=C([O-])[C@H]1C[N@H+](Cc2cccc(F)c2O)CCO1 ZINC000821512763 598211511 /nfs/dbraw/zinc/21/15/11/598211511.db2.gz NVXOIXVIXSKCAD-SNVBAGLBSA-N 0 2 255.245 0.817 20 10 CCCDLN O=C([O-])[C@H]1C[N@@H+](Cc2cccc(F)c2O)CCO1 ZINC000821512763 598211512 /nfs/dbraw/zinc/21/15/12/598211512.db2.gz NVXOIXVIXSKCAD-SNVBAGLBSA-N 0 2 255.245 0.817 20 10 CCCDLN O=S1(=O)CCN(Cc2c(F)ccc(F)c2O)CC1 ZINC001139681477 799830284 /nfs/dbraw/zinc/83/02/84/799830284.db2.gz RRLZCBFPXZYPOJ-UHFFFAOYSA-N 0 2 277.292 0.901 20 10 CCCDLN NC(=O)CN1CCN(Cc2c(O)cc(F)cc2F)CC1 ZINC001140584525 799923359 /nfs/dbraw/zinc/92/33/59/799923359.db2.gz VNCWYQJAOFTZIN-UHFFFAOYSA-N 0 2 285.294 0.273 20 10 CCCDLN CN(C)C(=O)[C@@]12C[C@@H]1CN(C(=O)c1cc(O)[nH]c(=O)c1)C2 ZINC001270175066 813662971 /nfs/dbraw/zinc/66/29/71/813662971.db2.gz BJMLTHARMWMFSG-YMTOWFKASA-N 0 2 291.307 0.043 20 10 CCCDLN COc1cc(NS(=O)(=O)c2ccnn2C)ccc1O ZINC000797819373 617207546 /nfs/dbraw/zinc/20/75/46/617207546.db2.gz HMDIMZMOKJADFY-UHFFFAOYSA-N 0 2 283.309 0.935 20 10 CCCDLN OC[C@@H]1CN(Cc2ccc(F)c(F)c2O)CCO1 ZINC000876724632 646650637 /nfs/dbraw/zinc/65/06/37/646650637.db2.gz DEAQDQJBLDLGSX-VIFPVBQESA-N 0 2 259.252 0.864 20 10 CCCDLN CS(=O)(=O)C1CN(Cc2c(F)ccc(F)c2O)C1 ZINC001139683575 799830423 /nfs/dbraw/zinc/83/04/23/799830423.db2.gz MXWMWHXALKHYAR-UHFFFAOYSA-N 0 2 277.292 0.899 20 10 CCCDLN NC(=O)[C@H]1CN(Cc2c(O)cc(F)cc2F)CCO1 ZINC001140583283 799923429 /nfs/dbraw/zinc/92/34/29/799923429.db2.gz CTDVRTAZVMWZDF-LLVKDONJSA-N 0 2 272.251 0.357 20 10 CCCDLN O=C1COC[C@H]2CN(Cc3c(O)cc(F)cc3F)CCN12 ZINC001140584572 799923616 /nfs/dbraw/zinc/92/36/16/799923616.db2.gz WZJAGKOWCXVMEJ-SNVBAGLBSA-N 0 2 298.289 0.713 20 10 CCCDLN CN1CC[C@@]2(CCCN2C(=O)c2cc(O)[nH]c(=O)c2)C1=O ZINC001269381820 813350184 /nfs/dbraw/zinc/35/01/84/813350184.db2.gz VHYSZUGQFDBRCT-AWEZNQCLSA-N 0 2 291.307 0.330 20 10 CCCDLN Cc1ccc(O)c(C[N@@H+]2CCOC[C@H]2C(=O)[O-])c1 ZINC000088381764 958054395 /nfs/dbraw/zinc/05/43/95/958054395.db2.gz VIAZYMHBXODCMP-NSHDSACASA-N 0 2 251.282 0.986 20 10 CCCDLN Cc1ccc(O)c(C[N@H+]2CCOC[C@H]2C(=O)[O-])c1 ZINC000088381764 958054415 /nfs/dbraw/zinc/05/44/15/958054415.db2.gz VIAZYMHBXODCMP-NSHDSACASA-N 0 2 251.282 0.986 20 10 CCCDLN O=C(C=Cc1ccc(O)c(O)c1)NCc1n[nH]c(=O)[nH]1 ZINC000779530121 581189058 /nfs/dbraw/zinc/18/90/58/581189058.db2.gz HPHONJRDXOLHDV-RQOWECAXSA-N 0 2 276.252 0.251 20 10 CCCDLN COCCS(=O)(=O)NN=c1[nH]c2cccnc2s1 ZINC000857225687 616611927 /nfs/dbraw/zinc/61/19/27/616611927.db2.gz QELYDYILCJHHGE-UHFFFAOYSA-N 0 2 288.354 0.584 20 10 CCCDLN CO[N-]C(=O)C[NH2+]Cc1cc(Cl)cc(F)c1O ZINC000896927660 617117530 /nfs/dbraw/zinc/11/75/30/617117530.db2.gz SUGYLIYDMABKRB-UHFFFAOYSA-N 0 2 262.668 0.952 20 10 CCCDLN O=C(N[C@@H]1SC(=O)NC1=O)c1cccc(O)c1O 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COC(=O)C[N@H+](C)Cc1ccc(C(=O)[O-])cc1O ZINC001231455906 805807162 /nfs/dbraw/zinc/80/71/62/805807162.db2.gz XHRMSMWHOUUKML-UHFFFAOYSA-N 0 2 253.254 0.695 20 10 CCCDLN COC(=O)C[N@@H+](C)Cc1ccc(C(=O)[O-])cc1O ZINC001231455906 805807171 /nfs/dbraw/zinc/80/71/71/805807171.db2.gz XHRMSMWHOUUKML-UHFFFAOYSA-N 0 2 253.254 0.695 20 10 CCCDLN N#CN1CC[NH+](Cc2cc(C(=O)[O-])ccc2O)CC1 ZINC001231567376 805818429 /nfs/dbraw/zinc/81/84/29/805818429.db2.gz FEQGYCREQQNTJS-UHFFFAOYSA-N 0 2 261.281 0.689 20 10 CCCDLN CC(=O)OC1C[NH+](Cc2cc(C(=O)[O-])ccc2O)C1 ZINC001231563723 805817387 /nfs/dbraw/zinc/81/73/87/805817387.db2.gz KPMXERYDCFDHQK-UHFFFAOYSA-N 0 2 265.265 0.838 20 10 CCCDLN O=C1COC[C@@H]2C[N@H+](Cc3c(F)ccc(F)c3[O-])CCN12 ZINC001139685955 799830458 /nfs/dbraw/zinc/83/04/58/799830458.db2.gz HGDWACNWPPJDTN-VIFPVBQESA-N 0 2 298.289 0.713 20 10 CCCDLN O=C1COC[C@@H]2C[N@@H+](Cc3c(F)ccc(F)c3[O-])CCN12 ZINC001139685955 799830462 /nfs/dbraw/zinc/83/04/62/799830462.db2.gz HGDWACNWPPJDTN-VIFPVBQESA-N 0 2 298.289 0.713 20 10 CCCDLN CN(C)C(=O)[C@H]1CC12CN(C(=O)c1cc(O)[nH]c(=O)c1)C2 ZINC001270175695 813662705 /nfs/dbraw/zinc/66/27/05/813662705.db2.gz HTDGIICVLFEYJB-SECBINFHSA-N 0 2 291.307 0.043 20 10 CCCDLN Cc1n[nH]c(CCNC(=O)C2=CC(=O)CS2)n1 ZINC000748309327 581968684 /nfs/dbraw/zinc/96/86/84/581968684.db2.gz MXXNJOBPBPTKFL-UHFFFAOYSA-N 0 2 252.299 0.853 20 10 CCCDLN O=C1CN(Cc2c(O)cc(F)cc2F)CCCN1 ZINC001140582343 799924211 /nfs/dbraw/zinc/92/42/11/799924211.db2.gz GPVIUPNSPFWCNM-UHFFFAOYSA-N 0 2 256.252 0.992 20 10 CCCDLN N=C1NC(=O)[C@H](CC(=O)NCc2cc(O)ccc2O)S1 ZINC001153884976 800685865 /nfs/dbraw/zinc/68/58/65/800685865.db2.gz IDJFUOYYKMTLAI-VIFPVBQESA-N 0 2 295.320 0.270 20 10 CCCDLN CNC(=O)[C@H]1CN(Cc2ccc(F)c(F)c2O)CCO1 ZINC000877191797 616889577 /nfs/dbraw/zinc/88/95/77/616889577.db2.gz FVVFBOBGTOAHCE-SNVBAGLBSA-N 0 2 286.278 0.617 20 10 CCCDLN O=C(CO)N1CCN(Cc2ccc(F)c(F)c2O)CC1 ZINC000877505168 646820583 /nfs/dbraw/zinc/82/05/83/646820583.db2.gz XYLFFYDIKBQXSO-UHFFFAOYSA-N 0 2 286.278 0.307 20 10 CCCDLN Cc1[nH][nH]c2ncnc(=NC(=O)c3cccc(O)c3O)c1-2 ZINC001148212938 840761980 /nfs/dbraw/zinc/76/19/80/840761980.db2.gz POSYUVSATJKNNB-UHFFFAOYSA-N 0 2 285.263 0.698 20 10 CCCDLN CN1CC[N@H+](Cc2ccc(C(=O)[O-])cc2O)CC1=O ZINC001231447491 805802573 /nfs/dbraw/zinc/80/25/73/805802573.db2.gz VMNGWBQCIKGDAQ-UHFFFAOYSA-N 0 2 264.281 0.364 20 10 CCCDLN CN1CC[N@@H+](Cc2ccc(C(=O)[O-])cc2O)CC1=O ZINC001231447491 805802583 /nfs/dbraw/zinc/80/25/83/805802583.db2.gz VMNGWBQCIKGDAQ-UHFFFAOYSA-N 0 2 264.281 0.364 20 10 CCCDLN COC(=O)CS(=O)(=O)Nc1ccc(O)cc1O ZINC001259016824 808715302 /nfs/dbraw/zinc/71/53/02/808715302.db2.gz BREOFYQEFLKXQR-UHFFFAOYSA-N 0 2 261.255 0.013 20 10 CCCDLN COC(=O)CS(=O)(=O)Nc1cc(F)c(O)c(F)c1 ZINC001259024635 808722989 /nfs/dbraw/zinc/72/29/89/808722989.db2.gz CRGCVJMNXODEND-UHFFFAOYSA-N 0 2 281.236 0.585 20 10 CCCDLN Cc1ncc(S(=O)(=O)Nc2ccc(O)cc2O)n1C ZINC001198343778 847090424 /nfs/dbraw/zinc/09/04/24/847090424.db2.gz KCZAMZDJLBWRRA-UHFFFAOYSA-N 0 2 283.309 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