smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1c2ccoc2c([N-]S(=O)(=O)c2ccccc2)c(O)c1C(=O)[O-] ZINC000064516734 205298463 /nfs/dbraw/zinc/29/84/63/205298463.db2.gz RTRHAGMPHPEYJN-UHFFFAOYSA-N -2 0 363.347 2.646 1 0 FFAFRL CCOc1ccccc1N1C(=O)[N-]C(=O)C(=C([O-])c2ccc(C)cc2)C1=O ZINC000100404977 132232590 /nfs/dbraw/zinc/23/25/90/132232590.db2.gz ROCBOALUKPLHFC-WUKNDPDISA-N -2 0 366.373 2.946 2 0 FFAFRL O=C([O-])c1nn(-c2cccc(C(F)(F)F)c2)c2c1C[C@H](C(=O)[O-])CC2 ZINC000169339715 206252456 /nfs/dbraw/zinc/25/24/56/206252456.db2.gz DWJDJEWATJGLSP-MRVPVSSYSA-N -2 0 354.284 2.779 1 0 FFAFRL CCCCCC(=O)OC[C@@H](COP(=O)([O-])[O-])OC(=O)CCCCC ZINC000005820131 204226391 /nfs/dbraw/zinc/22/63/91/204226391.db2.gz SFZZRGHNPILUOD-ZDUSSCGKSA-N -2 0 368.363 2.711 1 0 FFAFRL COc1ccc(N2C(=O)[N-]C(=O)C(=C([O-])c3ccc(Cl)cc3)C2=O)cc1 ZINC000100404936 132232749 /nfs/dbraw/zinc/23/27/49/132232749.db2.gz WVZMFFXUMIBHMK-PFONDFGASA-N -2 0 372.764 2.901 2 0 FFAFRL O=[P@@]([O-])(O)[C@H](CCc1cccc(Oc2ccccc2)c1)S(=O)(=O)[O-] ZINC000040405544 205069313 /nfs/dbraw/zinc/06/93/13/205069313.db2.gz MZTGGNAWLSMCLZ-HNNXBMFYSA-N -2 0 372.335 2.803 1 0 FFAFRL CC(=O)O[C@]12c3ccccc3-c3ccccc3[C@@H]1[C@H](C(=O)[O-])[C@@H]2C(=O)[O-] ZINC000005712184 204222099 /nfs/dbraw/zinc/22/20/99/204222099.db2.gz AVZSESMPTLEEHD-TVKQPGBESA-N -2 0 352.342 2.624 1 0 FFAFRL Nc1cccc2c1nc(-c1ccc(P(=O)([O-])[O-])o1)n2CC1CCCC1 ZINC000045284269 205118777 /nfs/dbraw/zinc/11/87/77/205118777.db2.gz OPEAKWUBZWEFEN-UHFFFAOYSA-N -2 0 361.338 2.872 1 0 FFAFRL O=C(NCCc1ccccc1)c1ccc(C(F)(F)P(=O)([O-])[O-])cc1 ZINC000049047682 205169033 /nfs/dbraw/zinc/16/90/33/205169033.db2.gz PLSMNDIPRTXABY-UHFFFAOYSA-N -2 0 355.277 2.886 1 0 FFAFRL CCCCN1C(=O)[N-]C(=O)C(=C([O-])C=Cc2c[nH]c3ccccc23)C1=O ZINC000100593966 209215338 /nfs/dbraw/zinc/21/53/38/209215338.db2.gz OQLXZBCHTNEOPS-DBQILDTASA-N -2 0 353.378 2.872 3 0 FFAFRL O=C([O-])CC(=O)N[C@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000026508101 207917370 /nfs/dbraw/zinc/91/73/70/207917370.db2.gz OOAVQQRJDWPIDS-QZTJIDSGSA-N -2 0 369.417 2.522 1 0 FFAFRL C[C@@H]1CC[C@H](O)C(C)(C)[C@]12Cc1cc(C(=O)[O-])cc(/C=C/C(=O)[O-])c1O2 ZINC000084668921 208960151 /nfs/dbraw/zinc/96/01/51/208960151.db2.gz HQXPGZGTMJWYGJ-XQWMEFRHSA-N -2 0 360.406 2.973 1 0 FFAFRL Cc1cc([O-])c(C=O)c2c1C(=O)Oc1c(C)c(O)c(C(=O)[O-])c(C)c1O2 ZINC000001650232 560183333 /nfs/dbraw/zinc/18/33/33/560183333.db2.gz FOKAHYDSEWGOHN-UHFFFAOYSA-N -2 0 358.302 2.859 1 0 biogenic,in-vitro FFAFRL O=C([O-])CCNC(=O)[C@@H](CCC(=O)[O-])Cc1ccc(-c2ccccc2)cc1 ZINC000013741337 211055551 /nfs/dbraw/zinc/05/55/51/211055551.db2.gz ARICPHPZNTVQNB-SFHVURJKSA-N -2 0 369.417 2.968 1 0 FFAFRL Cc1cc(S(=O)(=O)[N-]c2nnc3ccccn32)c([S-])cc1Cl ZINC000001642340 210363925 /nfs/dbraw/zinc/36/39/25/210363925.db2.gz SGQVCISIURHRNX-UHFFFAOYSA-N -2 0 354.844 2.781 1 0 FFAFRL C[C@@H](N[C@@H](Cc1ccc2c(c1)oc1ccccc12)C(=O)[O-])[P@@](=O)([O-])O ZINC000013805057 211060507 /nfs/dbraw/zinc/06/05/07/211060507.db2.gz AVUQOEJJLMBSNY-HZMBPMFUSA-N -2 0 363.306 2.695 1 0 FFAFRL Cc1cc2c(s1)S(=O)(=O)[N-]C([O-])=C2C(=O)Nc1ccc(Cl)cc1 ZINC000100999734 222259846 /nfs/dbraw/zinc/25/98/46/222259846.db2.gz PQAWQRBUPJZTAX-UHFFFAOYSA-N -2 0 370.839 2.867 1 0 FFAFRL CCCCc1c([O-])c2cccnc2n(-c2ccc(O)c(C(=O)[O-])c2)c1=O ZINC000100818273 222254250 /nfs/dbraw/zinc/25/42/50/222254250.db2.gz TXUMUPMKPGNGBR-UHFFFAOYSA-N -2 0 354.362 2.838 1 0 FFAFRL O=C([O-])CC[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCC(=O)[O-] ZINC000027763882 211473048 /nfs/dbraw/zinc/47/30/48/211473048.db2.gz AGMDSLMPDGGGGP-KRWDZBQOSA-N -2 0 355.390 2.578 1 0 FFAFRL O=C([O-])c1cc2cc(-n3cc(-c4cccc(C(=O)[O-])c4)nn3)ccc2n1O ZINC000112931521 222494738 /nfs/dbraw/zinc/49/47/38/222494738.db2.gz YVRWVKIHZCCCTD-UHFFFAOYSA-N -2 0 364.317 2.523 1 0 FFAFRL O=P([O-])([O-])C(F)(F)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 ZINC000049035437 221018020 /nfs/dbraw/zinc/01/80/20/221018020.db2.gz WVGSDCFPLKZTPT-UHFFFAOYSA-N -2 0 363.278 2.714 1 0 FFAFRL O=C([O-])Cc1c2ccccc2n(Cc2cccc(C(=O)[O-])c2)c1C(=O)[O-] ZINC000064559328 221147792 /nfs/dbraw/zinc/14/77/92/221147792.db2.gz CWUWJMHHVJSCEO-UHFFFAOYSA-N -3 0 353.330 2.713 1 0 FFAFRL COc1ccc(N2C(=O)[N-]C(=O)C(=C([O-])c3ccc(Cl)cc3)C2=O)cc1 ZINC000100404934 132232771 /nfs/dbraw/zinc/23/27/71/132232771.db2.gz WVZMFFXUMIBHMK-CCEZHUSRSA-N -2 0 372.764 2.901 2 0 FFAFRL O=C([O-])CC[C@H](NC(=O)Sc1ccc(Br)cc1)C(=O)[O-] ZINC000013795350 220095066 /nfs/dbraw/zinc/09/50/66/220095066.db2.gz ASYRJGHHONBWCA-VIFPVBQESA-N -2 0 362.201 2.569 1 0 FFAFRL CCOc1ccccc1N1C(=O)[N-]C(=O)C(=C([O-])c2ccccc2)C1=O ZINC000100404971 132232848 /nfs/dbraw/zinc/23/28/48/132232848.db2.gz DORARILCRUGAFF-FOCLMDBBSA-N -2 0 352.346 2.637 2 0 FFAFRL CCN1C(C)=C(C(=O)OC(C)C)[C@@H](c2ccccc2)C(C(=O)[O-])=C1C(=O)[O-] ZINC000013553477 581098241 /nfs/dbraw/zinc/09/82/41/581098241.db2.gz OKZJXWRODZEZBB-OAHLLOKOSA-N -2 0 373.405 2.755 1 0 FFAFRL Nc1nc(-c2ccc(P(=O)([O-])[O-])o2)c(Sc2ccccc2)s1 ZINC000066103546 205363538 /nfs/dbraw/zinc/36/35/38/205363538.db2.gz QBSAAIPRTVAUJX-UHFFFAOYSA-N -2 0 354.349 2.940 1 0 FFAFRL O=C([O-])COC(=O)C1[C@H](c2ccccc2)C(C(=O)[O-])[C@@H]1c1ccccc1 ZINC000000885243 203960366 /nfs/dbraw/zinc/96/03/66/203960366.db2.gz YDCIZKWYNIMQJI-OQSMONGASA-N -2 0 354.358 2.512 2 0 FFAFRL O=C([O-])CN1c2ccccc2CC[C@H](Sc2ccc(C(=O)[O-])cc2)C1=O ZINC000053297258 205191988 /nfs/dbraw/zinc/19/19/88/205191988.db2.gz HJCLATXFJKXQMB-INIZCTEOSA-N -2 0 371.414 2.910 1 0 FFAFRL CC(C)Cn1c(-c2ccc(P(=O)([O-])[O-])o2)nc2c1c(Cl)ccc2N ZINC000045285428 205119192 /nfs/dbraw/zinc/11/91/92/205119192.db2.gz KHRFOVWWZXOPTG-UHFFFAOYSA-N -2 0 369.745 2.991 1 0 FFAFRL O=C([O-])C(Oc1nn(Cc2cccc(Cl)c2)c2ccccc12)C(=O)[O-] ZINC000049070768 208413402 /nfs/dbraw/zinc/41/34/02/208413402.db2.gz PCAPBPMYBKTJCE-UHFFFAOYSA-N -2 0 360.753 2.655 1 0 FFAFRL O=C([O-])C(=O)N(c1cccc2ccc(O)cc21)c1cc(O)ccc1C(=O)[O-] ZINC000043019097 208301556 /nfs/dbraw/zinc/30/15/56/208301556.db2.gz GTXBZCKJDSDNMF-UHFFFAOYSA-N -2 0 367.313 2.699 1 0 FFAFRL O=C([O-])c1cc2c(cccc2-n2cc(-c3cccc(C(=O)[O-])c3)nn2)n1O ZINC000112931282 209336666 /nfs/dbraw/zinc/33/66/66/209336666.db2.gz MFUPOHGAQSPUSQ-UHFFFAOYSA-N -2 0 364.317 2.523 1 0 FFAFRL COc1ccc(-c2cc(NC(=O)NCCC(=O)[O-])c(C(=O)[O-])s2)cc1 ZINC000103291422 209252256 /nfs/dbraw/zinc/25/22/56/209252256.db2.gz YZGNAFUVJNRWHA-UHFFFAOYSA-N -2 0 364.379 2.718 1 0 FFAFRL CC(C)Cn1c2ccc(Cl)c(N)c2nc1-c1ccc(P(=O)([O-])[O-])o1 ZINC000045315182 208328826 /nfs/dbraw/zinc/32/88/26/208328826.db2.gz NLMLWNQVPDVGOC-UHFFFAOYSA-N -2 0 369.745 2.991 1 0 FFAFRL O=C([O-])CC(=O)N[C@H](Cc1ccccc1)C[C@H](Cc1ccccc1)C(=O)[O-] ZINC000026508110 211448291 /nfs/dbraw/zinc/44/82/91/211448291.db2.gz OOAVQQRJDWPIDS-ZWKOTPCHSA-N -2 0 369.417 2.522 1 0 FFAFRL O=C([O-])C[C@@](O)(CSCCc1ccc(Cl)cc1Cl)C(=O)[O-] ZINC000013758079 211058353 /nfs/dbraw/zinc/05/83/53/211058353.db2.gz FUWFIKKYXNAMBY-CYBMUJFWSA-N -2 0 353.223 2.560 1 0 FFAFRL CCCCOC(=O)[C@@H]1C=C(C(=O)[O-])c2cccc(C(=O)CC(=O)[O-])c2C1 ZINC000103587158 291058895 /nfs/dbraw/zinc/05/88/95/291058895.db2.gz ICXRSMFOBZJOEB-YAFRSCOQSA-N -2 0 360.362 2.654 1 0 biogenic,in-vitro FFAFRL O=C([O-])c1ccccc1[C@H]1SC[C@@H](C(=O)[O-])N1C(=O)Cc1ccccc1 ZINC000071317679 221341795 /nfs/dbraw/zinc/34/17/95/221341795.db2.gz LYQBVIOEFCSPHI-DOTOQJQBSA-N -2 0 371.414 2.655 1 0 FFAFRL O=C([O-])c1ccc(-c2cc(C(=O)[O-])c3cnn(Cc4ccncc4)c3n2)cc1 ZINC000095584488 221963974 /nfs/dbraw/zinc/96/39/74/221963974.db2.gz WSIYNWLKUZHEOF-UHFFFAOYSA-N -2 0 374.356 2.938 1 0 FFAFRL COc1ccc(-c2cc(NC(=O)N[C@@H](C)C(=O)[O-])c(C(=O)[O-])s2)cc1 ZINC000103291424 222332142 /nfs/dbraw/zinc/33/21/42/222332142.db2.gz VCXKNUULAUUNCH-QMMMGPOBSA-N -2 0 364.379 2.717 1 0 FFAFRL O=C([O-])CSc1nc2sc3c(c2c(SCC(=O)[O-])n1)CCCC3 ZINC000002180946 210075917 /nfs/dbraw/zinc/07/59/17/210075917.db2.gz DVWVPAHKRSITLY-UHFFFAOYSA-N -2 0 370.477 2.924 1 0 FFAFRL O=C([O-])C[C@@](O)(CSCCCc1ccc(Cl)cc1Cl)C(=O)[O-] ZINC000013758084 211058929 /nfs/dbraw/zinc/05/89/29/211058929.db2.gz ITLFLRQRHMHRIQ-CQSZACIVSA-N -2 0 367.250 2.950 1 0 FFAFRL O=C([O-])CC(=O)N[C@@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000026508105 211448414 /nfs/dbraw/zinc/44/84/14/211448414.db2.gz OOAVQQRJDWPIDS-MSOLQXFVSA-N -2 0 369.417 2.522 1 0 FFAFRL CCOc1ccccc1N1C(=O)[N-]C(=O)C(=C([O-])c2ccc(C)cc2)C1=O ZINC000100404979 132232812 /nfs/dbraw/zinc/23/28/12/132232812.db2.gz ROCBOALUKPLHFC-MSUUIHNZSA-N -2 0 366.373 2.946 2 0 FFAFRL O=C([O-])c1ccccc1[C@@H]1SC[C@@H](C(=O)[O-])N1C(=O)Cc1ccccc1 ZINC000071317680 221342928 /nfs/dbraw/zinc/34/29/28/221342928.db2.gz LYQBVIOEFCSPHI-RDJZCZTQSA-N -2 0 371.414 2.655 1 0 FFAFRL CCOc1ccccc1N1C(=O)[N-]C(=O)C(=C([O-])c2ccccc2)C1=O ZINC000100404974 132232822 /nfs/dbraw/zinc/23/28/22/132232822.db2.gz DORARILCRUGAFF-NXVVXOECSA-N -2 0 352.346 2.637 2 0 FFAFRL CC(=O)c1ccc(-c2sc(N)nc2-c2ccc(P(=O)([O-])[O-])o2)cc1 ZINC000066112057 221241271 /nfs/dbraw/zinc/24/12/71/221241271.db2.gz KDKMSGVVVBTEHY-UHFFFAOYSA-N -2 0 364.319 2.658 1 0 FFAFRL COc1ccc(-c2cc(NC(=O)N[C@H](C)C(=O)[O-])c(C(=O)[O-])s2)cc1 ZINC000103292708 222332693 /nfs/dbraw/zinc/33/26/93/222332693.db2.gz VCXKNUULAUUNCH-MRVPVSSYSA-N -2 0 364.379 2.717 1 0 FFAFRL