smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NCc1c([O-])cccc1F)[C@@H]1CC(=O)N(C2C[NH2+]C2)C1 ZINC001342612415 808736742 /nfs/dbraw/zinc/73/67/42/808736742.db2.gz FHNGBMCTYSYTMF-SECBINFHSA-N 0 3 307.325 -0.032 20 10 DBCDHN CN(C)C[C@H]1COCCN1C(=O)CN1C(=O)CSC1=S ZINC001144843648 831260103 /nfs/dbraw/zinc/26/01/03/831260103.db2.gz DWYZORFVPAQVBT-VIFPVBQESA-N 0 3 317.436 -0.364 20 10 DBCDHN O=C([C@@H]1COC2(CNC2)CN1)N1CCc2cccc(O)c2C1 ZINC001160873458 832955907 /nfs/dbraw/zinc/95/59/07/832955907.db2.gz ZZYODPKWFCMLBX-ZDUSSCGKSA-N 0 3 303.362 -0.393 20 10 DBCDHN COC(=O)[C@]1(N)CCN(C(=O)C[C@@H]([NH3+])c2ccccc2[O-])C1 ZINC001161139381 832982313 /nfs/dbraw/zinc/98/23/13/832982313.db2.gz SCNPGSVRCQXFHC-ABAIWWIYSA-N 0 3 307.350 -0.115 20 10 DBCDHN C[S@](=O)CC[C@H](N)C(=O)NCCc1cc(O)c(O)cc1O ZINC001220115270 979100549 /nfs/dbraw/zinc/10/05/49/979100549.db2.gz LECDTNUGIZMDAX-FPVGNUTFSA-N 0 3 316.379 -0.442 20 10 DBCDHN O=C(CNC(=O)[C@]12C[NH2+]C[C@H]1CCN2)c1ccc([O-])c(O)c1 ZINC001220490222 979212094 /nfs/dbraw/zinc/21/20/94/979212094.db2.gz XRWHNDHONCZIQF-BMIGLBTASA-N 0 3 305.334 -0.652 20 10 DBCDHN O=C(CNC(=O)[C@@]12C[NH2+]C[C@H]1CCN2)c1ccc([O-])c(O)c1 ZINC001220490224 979213506 /nfs/dbraw/zinc/21/35/06/979213506.db2.gz XRWHNDHONCZIQF-MEBBXXQBSA-N 0 3 305.334 -0.652 20 10 DBCDHN COc1ccc(CN[C@@H](CO)CNC(=O)CNC(C)=O)cc1C ZINC001283732819 804559180 /nfs/dbraw/zinc/55/91/80/804559180.db2.gz ITWLCRRCCIVXAQ-CQSZACIVSA-N 0 3 323.393 -0.294 20 10 DBCDHN C[S@@](=O)CC[C@H](N)C(=O)NCCc1cc(O)c(O)cc1O ZINC001220115271 979098434 /nfs/dbraw/zinc/09/84/34/979098434.db2.gz LECDTNUGIZMDAX-JLTPVHFHSA-N 0 3 316.379 -0.442 20 10 DBCDHN COc1ccc(O)c(CNCCNS(=O)(=O)N(C)C)c1 ZINC000297293745 335152722 /nfs/dbraw/zinc/15/27/22/335152722.db2.gz ACDNPZBRQJZHAK-UHFFFAOYSA-N 0 3 303.384 -0.114 20 10 DBCDHN CN1CCN(c2ccc(CN3C[C@H](O)C[C@H]3C(N)=O)cc2)CC1 ZINC000895368569 671350230 /nfs/dbraw/zinc/35/02/30/671350230.db2.gz SRFZWEAXWRTQHZ-CVEARBPZSA-N 0 3 318.421 -0.141 20 10 DBCDHN CN(CC(=O)N1CCNCC1)Cc1cc2c(cc1O)OCO2 ZINC000843047073 805606523 /nfs/dbraw/zinc/60/65/23/805606523.db2.gz NJPUUIXOHWPSLP-UHFFFAOYSA-N 0 3 307.350 -0.016 20 10 DBCDHN CN(C)c1ccc([C@@H](N)CNC(=O)C2CS(=O)(=O)C2)cc1 ZINC000876506427 806787757 /nfs/dbraw/zinc/78/77/57/806787757.db2.gz KCKJGAQDGCMFTN-ZDUSSCGKSA-N 0 3 311.407 -0.087 20 10 DBCDHN O=C(CNC1CC[NH2+]CC1)NCC(=O)c1ccc([O-])c(O)c1 ZINC001220489810 979213814 /nfs/dbraw/zinc/21/38/14/979213814.db2.gz HZMDWXHMDCWYPU-UHFFFAOYSA-N 0 3 307.350 -0.262 20 10 DBCDHN CN1CCN(CCCNC=C2C(=O)N(C)C(=O)N(C)C2=O)CC1 ZINC000069900816 377139385 /nfs/dbraw/zinc/13/93/85/377139385.db2.gz UJBKZVAKGCDFHZ-UHFFFAOYSA-N 0 3 323.397 -0.852 20 10 DBCDHN CC(=O)c1cc(F)cc(CN(CC[NH3+])C[C@@H](O)CO)c1[O-] ZINC000852753644 805973735 /nfs/dbraw/zinc/97/37/35/805973735.db2.gz FUPIHAMRHSVYGX-GFCCVEGCSA-N 0 3 300.330 -0.152 20 10 DBCDHN CN(C)c1ccc([C@H](N)CNC(=O)C2CS(=O)(=O)C2)cc1 ZINC000876506426 806787889 /nfs/dbraw/zinc/78/78/89/806787889.db2.gz KCKJGAQDGCMFTN-CYBMUJFWSA-N 0 3 311.407 -0.087 20 10 DBCDHN C[C@@H](N)C(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC000827395551 805337206 /nfs/dbraw/zinc/33/72/06/805337206.db2.gz OAAQASLSEONFPK-LLVKDONJSA-N 0 3 311.407 -0.115 20 10 DBCDHN O=C(NC[C@@H]1CNCCO1)C(=O)N1Cc2cccc(O)c2C1 ZINC001333977554 808121470 /nfs/dbraw/zinc/12/14/70/808121470.db2.gz SXANAQNHFJPYPX-NSHDSACASA-N 0 3 305.334 -0.661 20 10 DBCDHN CN(C)C[C@@H]1COCCN1C(=O)CN1C(=O)CSC1=S ZINC001144843647 831260115 /nfs/dbraw/zinc/26/01/15/831260115.db2.gz DWYZORFVPAQVBT-SECBINFHSA-N 0 3 317.436 -0.364 20 10 DBCDHN COC(=O)[C@@]1(N)CCN(C(=O)C[C@@H]([NH3+])c2ccccc2[O-])C1 ZINC001161139382 832983592 /nfs/dbraw/zinc/98/35/92/832983592.db2.gz SCNPGSVRCQXFHC-IAQYHMDHSA-N 0 3 307.350 -0.115 20 10 DBCDHN O=C(NC[C@H]1CNCCO1)C(=O)N1Cc2cccc(O)c2C1 ZINC001333977553 808121535 /nfs/dbraw/zinc/12/15/35/808121535.db2.gz SXANAQNHFJPYPX-LLVKDONJSA-N 0 3 305.334 -0.661 20 10 DBCDHN Cc1cc(C)c(CNC(=O)[C@H]2COC3(CNC3)CN2)c(O)c1 ZINC001220825651 979299996 /nfs/dbraw/zinc/29/99/96/979299996.db2.gz PTXFYZZLLZUODR-CYBMUJFWSA-N 0 3 305.378 -0.044 20 10 DBCDHN COc1cc(C)c(C[NH+]2C[C@H](C(N)=O)[C@@H](C(N)=O)C2)c([O-])c1 ZINC001206838726 835417059 /nfs/dbraw/zinc/41/70/59/835417059.db2.gz RABBLMQNCPYMQZ-RYUDHWBXSA-N 0 3 307.350 -0.272 20 10 DBCDHN COc1cc(C)c(C[NH+]2C[C@@H](C(N)=O)[C@H](C(N)=O)C2)c([O-])c1 ZINC001206838728 835416493 /nfs/dbraw/zinc/41/64/93/835416493.db2.gz RABBLMQNCPYMQZ-VXGBXAGGSA-N 0 3 307.350 -0.272 20 10 DBCDHN O=C(NCc1c([O-])cccc1F)[C@H]1CC(=O)N(C2C[NH2+]C2)C1 ZINC001342612419 808736943 /nfs/dbraw/zinc/73/69/43/808736943.db2.gz FHNGBMCTYSYTMF-VIFPVBQESA-N 0 3 307.325 -0.032 20 10 DBCDHN CN1CCC(CO)(NC(=O)CN2C(=O)CSC2=S)CC1 ZINC001144853196 831260682 /nfs/dbraw/zinc/26/06/82/831260682.db2.gz RGCVCSZFJBRDSB-UHFFFAOYSA-N 0 3 317.436 -0.580 20 10 DBCDHN CN(Cc1ccccc1O)C(=O)C(=O)N1CCNCCNCC1 ZINC001262202926 834918189 /nfs/dbraw/zinc/91/81/89/834918189.db2.gz GVKYCOCKGXTEDP-UHFFFAOYSA-N 0 3 320.393 -0.628 20 10 DBCDHN O=C(NCc1c([O-])cccc1F)N[C@H]1CC(=O)N(C2C[NH2+]C2)C1 ZINC001580707720 1020789342 /nfs/dbraw/zinc/78/93/42/1020789342.db2.gz DZNJMDBSGJYGBK-VIFPVBQESA-N 0 3 322.340 -0.097 20 10 DBCDHN O=S(=O)(NCc1ccc(N2CCOCC2)cc1)C1CNC1 ZINC000923595172 674922037 /nfs/dbraw/zinc/92/20/37/674922037.db2.gz QVTRVPNUTXCWAD-UHFFFAOYSA-N 0 3 311.407 -0.086 20 10 DBCDHN O=C(C(=O)N1CCNCCNCC1)N1Cc2cccc(O)c2C1 ZINC001332445659 807919421 /nfs/dbraw/zinc/91/94/21/807919421.db2.gz CLKKMAUKTKRYKO-UHFFFAOYSA-N 0 3 318.377 -0.744 20 10 DBCDHN O=C(CNC(=O)[C@@]12C[NH2+]C[C@@H]1CCN2)c1ccc([O-])c(O)c1 ZINC001220490225 979212282 /nfs/dbraw/zinc/21/22/82/979212282.db2.gz XRWHNDHONCZIQF-ZUZCIYMTSA-N 0 3 305.334 -0.652 20 10 DBCDHN O=C(NCc1c([O-])cccc1F)N[C@@H]1CC(=O)N(C2C[NH2+]C2)C1 ZINC001580707714 1020790360 /nfs/dbraw/zinc/79/03/60/1020790360.db2.gz DZNJMDBSGJYGBK-SECBINFHSA-N 0 3 322.340 -0.097 20 10 DBCDHN CN(C)S(=O)(=O)NCC[NH2+]Cc1cc2c(cc1[O-])OCO2 ZINC000298061338 392394068 /nfs/dbraw/zinc/39/40/68/392394068.db2.gz KEEXBSNHOJAUTN-UHFFFAOYSA-N 0 3 317.367 -0.394 20 10 DBCDHN CN(C)S(=O)(=O)NCCNCc1cc2c(cc1O)OCO2 ZINC000298061338 392394073 /nfs/dbraw/zinc/39/40/73/392394073.db2.gz KEEXBSNHOJAUTN-UHFFFAOYSA-N 0 3 317.367 -0.394 20 10 DBCDHN O=C(NCc1c(O)cccc1F)C1CNCCS1(=O)=O ZINC001341122672 808670957 /nfs/dbraw/zinc/67/09/57/808670957.db2.gz DZDBTCDVPJRWKS-NSHDSACASA-N 0 3 302.327 -0.466 20 10 DBCDHN COC(=O)CNC(=O)CNCc1ccc(N2CCOCC2)cc1 ZINC000877706852 806840452 /nfs/dbraw/zinc/84/04/52/806840452.db2.gz TVMHEPWFPCOJNX-UHFFFAOYSA-N 0 3 321.377 -0.098 20 10 DBCDHN COc1ccc(CN[C@H](CO)CNC(=O)CNC(C)=O)cc1C ZINC001283732815 804559653 /nfs/dbraw/zinc/55/96/53/804559653.db2.gz ITWLCRRCCIVXAQ-AWEZNQCLSA-N 0 3 323.393 -0.294 20 10 DBCDHN O=C([C@H]1COC2(CNC2)CN1)N1CCc2cccc(O)c2C1 ZINC001160873456 832956283 /nfs/dbraw/zinc/95/62/83/832956283.db2.gz ZZYODPKWFCMLBX-CYBMUJFWSA-N 0 3 303.362 -0.393 20 10 DBCDHN CN1CCC(O)(C(=O)NCCc2cc(O)c(O)cc2O)CC1 ZINC001182034547 833653558 /nfs/dbraw/zinc/65/35/58/833653558.db2.gz WFXLGPYJKYPOCM-UHFFFAOYSA-N 0 3 310.350 -0.081 20 10 DBCDHN COC(=O)[C@@H]1C[C@@H](NC(=O)C[C@@H]([NH3+])c2ccccc2[O-])CN1 ZINC001219968303 979053460 /nfs/dbraw/zinc/05/34/60/979053460.db2.gz ZCCXMKRVIZAYGV-JLLWLGSASA-N 0 3 307.350 -0.198 20 10 DBCDHN CCOC(=O)c1cnn2c1[nH]c(CN(C)CCC(N)=O)cc2=O ZINC000286428374 131235877 /nfs/dbraw/zinc/23/58/77/131235877.db2.gz KXTKSUUTFDKFBE-UHFFFAOYSA-N 0 3 321.337 -0.081 20 10 DBCDHN C[C@H](N)C(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC000827395553 805336901 /nfs/dbraw/zinc/33/69/01/805336901.db2.gz OAAQASLSEONFPK-NSHDSACASA-N 0 3 311.407 -0.115 20 10 DBCDHN COc1cccc(O)c1CNCCNS(=O)(=O)N(C)C ZINC000839091680 805549720 /nfs/dbraw/zinc/54/97/20/805549720.db2.gz ODLASGKZZVTPPH-UHFFFAOYSA-N 0 3 303.384 -0.114 20 10 DBCDHN CCN1CCN(c2ccc(CNC(=O)[C@H](N)CO)cc2F)CC1 ZINC001341633377 808692901 /nfs/dbraw/zinc/69/29/01/808692901.db2.gz CZTWOYQZKZRMPF-CQSZACIVSA-N 0 3 324.400 -0.097 20 10 DBCDHN CN(C)CCN1CCN(C(=O)Cc2ccc(O)c(O)c2)CC1=O ZINC001452800808 1011410951 /nfs/dbraw/zinc/41/09/51/1011410951.db2.gz NKOSYRUMIIZTGJ-UHFFFAOYSA-N 0 3 321.377 -0.127 20 10 DBCDHN COc1ccc(CN[C@@H](CO)CNC(=O)CC(N)=O)cc1C ZINC001571426469 1025965513 /nfs/dbraw/zinc/96/55/13/1025965513.db2.gz XNOBWJQMITYLTE-GFCCVEGCSA-N 0 3 309.366 -0.554 20 10 DBCDHN CN1CCN(c2ccc(CNC(=O)C3(O)CNC3)cc2)CC1 ZINC001333257844 808034887 /nfs/dbraw/zinc/03/48/87/808034887.db2.gz NDFXSNQGDLETPL-UHFFFAOYSA-N 0 3 304.394 -0.611 20 10 DBCDHN COC(=O)[C@H](Cc1ccc(O)c(O)c1)[N-]S(=O)(=O)CC[NH3+] ZINC001238037064 834347381 /nfs/dbraw/zinc/34/73/81/834347381.db2.gz YICBGTWUHJEDJL-VIFPVBQESA-N 0 3 318.351 -0.940 20 10 DBCDHN COC(=O)CNC(=O)CNCc1cc(OC)c(OC)cc1O ZINC001207169891 835463196 /nfs/dbraw/zinc/46/31/96/835463196.db2.gz XXXFEVBIOWEENM-UHFFFAOYSA-N 0 3 312.322 -0.212 20 10 DBCDHN Cc1cc(C)c(CNC(=O)[C@@H]2COC3(CNC3)CN2)c(O)c1 ZINC001220825652 979300830 /nfs/dbraw/zinc/30/08/30/979300830.db2.gz PTXFYZZLLZUODR-ZDUSSCGKSA-N 0 3 305.378 -0.044 20 10 DBCDHN COc1cccc(CNCCNS(=O)(=O)N(C)C)c1O ZINC000291522574 377929988 /nfs/dbraw/zinc/92/99/88/377929988.db2.gz ZPCDMTYKQNNUFX-UHFFFAOYSA-N 0 3 303.384 -0.114 20 10 DBCDHN CN(CCNC(=O)Cc1ccc(O)c(O)c1)CCOCCO ZINC001588660883 1021123120 /nfs/dbraw/zinc/12/31/20/1021123120.db2.gz DGNXRLRRWXGMKC-UHFFFAOYSA-N 0 3 312.366 -0.303 20 10 DBCDHN CNC(=O)CNCCNC(=O)c1ccc(N=NC(N)=O)cc1 ZINC001153047618 831787502 /nfs/dbraw/zinc/78/75/02/831787502.db2.gz HNNVKSOQDPNUNS-UHFFFAOYSA-N 0 3 306.326 -0.086 20 10 DBCDHN O=C(CNC(=O)[C@]12C[NH2+]C[C@@H]1CCN2)c1ccc([O-])c(O)c1 ZINC001220490223 979213754 /nfs/dbraw/zinc/21/37/54/979213754.db2.gz XRWHNDHONCZIQF-BONVTDFDSA-N 0 3 305.334 -0.652 20 10 DBCDHN NC(=O)CC[C@H](N)C(=O)NCc1ccc(N2CCOCC2)cc1 ZINC001574255118 1026740552 /nfs/dbraw/zinc/74/05/52/1026740552.db2.gz QVMBHGKTBZYTQZ-AWEZNQCLSA-N 0 3 320.393 -0.268 20 10 DBCDHN CC(=O)c1cc(F)cc(CN(CC[NH3+])C[C@H](O)CO)c1[O-] ZINC000852753645 805973977 /nfs/dbraw/zinc/97/39/77/805973977.db2.gz FUPIHAMRHSVYGX-LBPRGKRZSA-N 0 3 300.330 -0.152 20 10 DBCDHN CN1C(=O)[C@H]2C[N@H+](Cc3cc4c(cc3[O-])OC[C@H]4O)C[C@H]2C1=O ZINC000872714110 806669923 /nfs/dbraw/zinc/66/99/23/806669923.db2.gz MFAQPEBFASCVRN-NTZNESFSSA-N 0 3 318.329 -0.135 20 10 DBCDHN CN1C(=O)[C@H]2C[N@@H+](Cc3cc4c(cc3[O-])OC[C@H]4O)C[C@H]2C1=O ZINC000872714110 806669929 /nfs/dbraw/zinc/66/99/29/806669929.db2.gz MFAQPEBFASCVRN-NTZNESFSSA-N 0 3 318.329 -0.135 20 10 DBCDHN CN1C(=O)[C@H]2C[N@H+](Cc3cc4c(cc3[O-])OC[C@@H]4O)C[C@H]2C1=O ZINC000872714109 806670316 /nfs/dbraw/zinc/67/03/16/806670316.db2.gz MFAQPEBFASCVRN-LOWVWBTDSA-N 0 3 318.329 -0.135 20 10 DBCDHN CN1C(=O)[C@H]2C[N@@H+](Cc3cc4c(cc3[O-])OC[C@@H]4O)C[C@H]2C1=O ZINC000872714109 806670320 /nfs/dbraw/zinc/67/03/20/806670320.db2.gz MFAQPEBFASCVRN-LOWVWBTDSA-N 0 3 318.329 -0.135 20 10 DBCDHN O=C(NCc1c(O)cccc1F)C1CNCCS1(=O)=O ZINC001341122668 808670634 /nfs/dbraw/zinc/67/06/34/808670634.db2.gz DZDBTCDVPJRWKS-LLVKDONJSA-N 0 3 302.327 -0.466 20 10 DBCDHN COc1cc(C)c(C[N@@H+]2C[C@H](C(N)=O)[C@H](C(N)=O)C2)c([O-])c1 ZINC001206838727 835416227 /nfs/dbraw/zinc/41/62/27/835416227.db2.gz RABBLMQNCPYMQZ-TXEJJXNPSA-N 0 3 307.350 -0.272 20 10 DBCDHN COc1cc(C)c(C[N@H+]2C[C@H](C(N)=O)[C@H](C(N)=O)C2)c([O-])c1 ZINC001206838727 835416232 /nfs/dbraw/zinc/41/62/32/835416232.db2.gz RABBLMQNCPYMQZ-TXEJJXNPSA-N 0 3 307.350 -0.272 20 10 DBCDHN COc1ccc(CN[C@H](CO)CNC(=O)CC(N)=O)cc1C ZINC001571426470 1025964776 /nfs/dbraw/zinc/96/47/76/1025964776.db2.gz XNOBWJQMITYLTE-LBPRGKRZSA-N 0 3 309.366 -0.554 20 10 DBCDHN