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(Nc1nc(-c2ccccn2)n[nH]1)c1cnco1 ZINC000677521490 482703573 /nfs/dbraw/zinc/70/35/73/482703573.db2.gz UFWBLVIESQRCHC-UHFFFAOYSA-N -2 2 256.225 1.107 20 0 CDADLL CCOC(=O)c1cc(NC(=O)c2ccc(F)cc2O)[nH]n1 ZINC000183289724 323329235 /nfs/dbraw/zinc/32/92/35/323329235.db2.gz QYNRWLGPRCZPFA-UHFFFAOYSA-N -2 2 293.254 1.683 20 0 CDADLL CCOC(=O)c1cc(NC(=O)c2ccc(F)cc2O)n[nH]1 ZINC000183289724 323329240 /nfs/dbraw/zinc/32/92/40/323329240.db2.gz QYNRWLGPRCZPFA-UHFFFAOYSA-N -2 2 293.254 1.683 20 0 CDADLL CC(C)(C)c1nc(=S)n(C[N@H+]2CCC[C@H](C(=O)[O-])C2)[nH]1 ZINC000736303920 575617016 /nfs/dbraw/zinc/61/70/16/575617016.db2.gz SLHKLJFSVZFQMM-VIFPVBQESA-N -2 2 298.412 1.992 20 0 CDADLL CCOC(=O)c1c[nH]c(NC(=O)c2nc(C)ccc2O)n1 ZINC001195318829 924549223 /nfs/dbraw/zinc/54/92/23/924549223.db2.gz OHNPMMBLQMBFHI-UHFFFAOYSA-N -2 2 290.279 1.248 20 0 CDADLL CCOC(=O)c1cc(NC(=O)c2c(O)cccc2F)[nH]n1 ZINC000118983485 342051787 /nfs/dbraw/zinc/05/17/87/342051787.db2.gz SGZUOVWREFCPAM-UHFFFAOYSA-N -2 2 293.254 1.683 20 0 CDADLL CCOC(=O)c1cc(NC(=O)c2c(O)cccc2F)n[nH]1 ZINC000118983485 342051788 /nfs/dbraw/zinc/05/17/88/342051788.db2.gz SGZUOVWREFCPAM-UHFFFAOYSA-N -2 2 293.254 1.683 20 0 CDADLL CC(C)(C)c1nc(=S)n(C[N@H+]2CCC[C@@H](C(=O)[O-])C2)[nH]1 ZINC000736303918 575617262 /nfs/dbraw/zinc/61/72/62/575617262.db2.gz SLHKLJFSVZFQMM-SECBINFHSA-N -2 2 298.412 1.992 20 0 CDADLL O=C([O-])c1sccc1-c1ccc([P@](=O)([O-])O)cc1 ZINC001205609955 939908097 /nfs/dbraw/zinc/90/80/97/939908097.db2.gz IPJPSQCKHGMNHT-UHFFFAOYSA-N -2 2 284.229 1.916 20 0 CDADLL O=C([O-])c1sccc1-c1ccc([P@@](=O)([O-])O)cc1 ZINC001205609955 939908099 /nfs/dbraw/zinc/90/80/99/939908099.db2.gz IPJPSQCKHGMNHT-UHFFFAOYSA-N -2 2 284.229 1.916 20 0 CDADLL CCc1nc(C)c(C(=O)NCc2nc(O)cc(=O)[nH]2)s1 ZINC001363155135 971931172 /nfs/dbraw/zinc/93/11/72/971931172.db2.gz XSHCWPHDDCYIQX-UHFFFAOYSA-N -2 2 294.336 1.145 20 0 CDADLL O=C(Nc1nn[nH]n1)c1ccc2ccccc2c1O ZINC000094155571 378135394 /nfs/dbraw/zinc/13/53/94/378135394.db2.gz ADNQCBPHYNQSGI-UHFFFAOYSA-N -2 2 255.237 1.311 20 0 CDADLL CSc1n[nH]c(NC(=O)c2ccc(O)c(F)c2)n1 ZINC000767922149 576238856 /nfs/dbraw/zinc/23/88/56/576238856.db2.gz FXYKJIBHYALBRZ-UHFFFAOYSA-N -2 2 268.273 1.624 20 0 CDADLL O=C([O-])c1ccccc1-c1ccc([P@](=O)([O-])O)cc1 ZINC001242882275 946919794 /nfs/dbraw/zinc/91/97/94/946919794.db2.gz YCSPKMNBSNSQSD-UHFFFAOYSA-N -2 2 278.200 1.855 20 0 CDADLL O=C([O-])c1ccccc1-c1ccc([P@@](=O)([O-])O)cc1 ZINC001242882275 946919800 /nfs/dbraw/zinc/91/98/00/946919800.db2.gz YCSPKMNBSNSQSD-UHFFFAOYSA-N -2 2 278.200 1.855 20 0 CDADLL CC(C)([NH2+]Cc1nnc(-c2ccccc2O)o1)C(=O)[O-] ZINC001588795489 961385071 /nfs/dbraw/zinc/38/50/71/961385071.db2.gz BAHUAKLETJBPHM-UHFFFAOYSA-N -2 2 277.280 1.395 20 0 CDADLL CC(C)(NC(=O)c1ccc(Cl)cc1O)c1nn[nH]n1 ZINC000095204119 345762372 /nfs/dbraw/zinc/76/23/72/345762372.db2.gz VQDOTAMEZNAAFE-UHFFFAOYSA-N -2 2 281.703 1.224 20 0 CDADLL O=c1[nH]nc([C@H]2CCCN(c3cc(Cl)[nH]c(=O)n3)C2)o1 ZINC000858526660 841231391 /nfs/dbraw/zinc/23/13/91/841231391.db2.gz HFNVKIWWRTVNTP-LURJTMIESA-N -2 2 297.702 1.308 20 0 CDADLL CSc1cc(C(=O)NCc2nc(O)cc(=O)[nH]2)co1 ZINC001363039032 971836126 /nfs/dbraw/zinc/83/61/26/971836126.db2.gz PWBBBXBWKJOOLA-UHFFFAOYSA-N -2 2 281.293 1.133 20 0 CDADLL Cc1[nH][nH]c2ncnc(=NC(=O)c3ccc(O)cc3F)c1-2 ZINC001186310421 919980851 /nfs/dbraw/zinc/98/08/51/919980851.db2.gz AGDKHPNXHQQHCW-UHFFFAOYSA-N -2 2 287.254 1.132 20 0 CDADLL Cc1ccc(S(=O)(=O)Nc2cncc(O)c2)cn1 ZINC001198272316 925392807 /nfs/dbraw/zinc/39/28/07/925392807.db2.gz KWMOQZIOKXBSGP-UHFFFAOYSA-N -2 2 265.294 1.291 20 0 CDADLL Cc1cc(F)c(C(=O)NCC2=NC(=O)CC(=O)N2)cc1F ZINC001363154844 971930954 /nfs/dbraw/zinc/93/09/54/971930954.db2.gz WQOHMAGTSHOXAP-UHFFFAOYSA-N -2 2 295.245 1.404 20 0 CDADLL O=C(NCc1ccc(-c2nn[nH]n2)s1)C(F)(F)F ZINC001606831498 1164006936 /nfs/dbraw/zinc/00/69/36/1164006936.db2.gz LPPNBTZTMAXIKJ-UHFFFAOYSA-N -2 2 277.231 1.107 20 0 CDADLL O=C([O-])c1ccc(-c2ccc([P@](=O)([O-])O)cc2)cn1 ZINC001242337592 946681765 /nfs/dbraw/zinc/68/17/65/946681765.db2.gz KPZRRAZUTORUKI-UHFFFAOYSA-N -2 2 279.188 1.250 20 0 CDADLL O=C([O-])c1ccc(-c2ccc([P@@](=O)([O-])O)cc2)cn1 ZINC001242337592 946681768 /nfs/dbraw/zinc/68/17/68/946681768.db2.gz KPZRRAZUTORUKI-UHFFFAOYSA-N -2 2 279.188 1.250 20 0 CDADLL COC(=O)c1cccc(O)c1NS(=O)(=O)C1CCC1 ZINC001188137479 920853418 /nfs/dbraw/zinc/85/34/18/920853418.db2.gz GAXYQGKOWFUHSM-UHFFFAOYSA-N -2 2 285.321 1.473 20 0 CDADLL O=C(NCc1nc(O)cc(=O)[nH]1)c1ccsc1Cl ZINC001363155479 971931256 /nfs/dbraw/zinc/93/12/56/971931256.db2.gz YSVRLXYKGMXCJA-UHFFFAOYSA-N -2 2 285.712 1.533 20 0 CDADLL O=S(=O)(C[C@H]1CCCO1)Nc1cc(Cl)ccc1O ZINC000063156130 378264085 /nfs/dbraw/zinc/26/40/85/378264085.db2.gz NSPHIXMAPVYYPX-SECBINFHSA-N -2 2 291.756 1.966 20 0 CDADLL O=C(NCc1nn[nH]n1)C(F)(F)c1cccc(Cl)c1 ZINC000732158093 575081826 /nfs/dbraw/zinc/08/18/26/575081826.db2.gz SIOWIYIYMBYORN-UHFFFAOYSA-N -2 2 287.657 1.261 20 0 CDADLL O=C(Nc1n[nH]c(C(F)(F)F)n1)c1ccncc1O ZINC000176729669 940783280 /nfs/dbraw/zinc/78/32/80/940783280.db2.gz JEMUMSCZEIUAMW-UHFFFAOYSA-N -2 2 273.174 1.176 20 0 CDADLL COCCCON=C(O)N=c1nc(C(C)(C)C)[nH]s1 ZINC000286955850 369040705 /nfs/dbraw/zinc/04/07/05/369040705.db2.gz JTGHPUGVZCBHGJ-UHFFFAOYSA-N -2 2 288.373 1.925 20 0 CDADLL O=C(Nc1ncccc1O)c1cc(Cl)ncc1O ZINC001196387969 924888209 /nfs/dbraw/zinc/88/82/09/924888209.db2.gz YTEIKNMNGAZZDQ-UHFFFAOYSA-N -2 2 265.656 1.794 20 0 CDADLL O=C([O-])c1ccc(-c2ccc([P@](=O)([O-])O)cc2)c(F)c1 ZINC001239266330 945383464 /nfs/dbraw/zinc/38/34/64/945383464.db2.gz CSMKJKYNRLHJQX-UHFFFAOYSA-N -2 2 296.190 1.994 20 0 CDADLL O=C([O-])c1ccc(-c2ccc([P@@](=O)([O-])O)cc2)c(F)c1 ZINC001239266330 945383473 /nfs/dbraw/zinc/38/34/73/945383473.db2.gz CSMKJKYNRLHJQX-UHFFFAOYSA-N -2 2 296.190 1.994 20 0 CDADLL CCOc1cc(C(=O)Nc2nc(CC)n[nH]2)on1 ZINC000450133844 251145845 /nfs/dbraw/zinc/14/58/45/251145845.db2.gz ICFYLLFQXAIMIO-UHFFFAOYSA-N -2 2 251.246 1.006 20 0 CDADLL Cc1cc(=O)[nH]c(C[N@H+]2Cc3ccccc3[C@@H](C(=O)[O-])C2)n1 ZINC000846270840 684053704 /nfs/dbraw/zinc/05/37/04/684053704.db2.gz OALPBWJGOXKJAZ-ZDUSSCGKSA-N -2 2 299.330 1.675 20 0 CDADLL O=C(Nc1ccncc1O)c1ccc(O)c(Cl)c1 ZINC000436663384 361553685 /nfs/dbraw/zinc/55/36/85/361553685.db2.gz IOSWYZHGMJCTKG-UHFFFAOYSA-N -2 2 264.668 1.820 20 0 CDADLL O=C([O-])c1ccc(-c2ccc([P@](=O)([O-])O)cc2)cc1 ZINC001236063290 944397180 /nfs/dbraw/zinc/39/71/80/944397180.db2.gz CXQVXXSLJUDDJB-UHFFFAOYSA-N -2 2 278.200 1.855 20 0 CDADLL O=C([O-])c1ccc(-c2ccc([P@@](=O)([O-])O)cc2)cc1 ZINC001236063290 944397185 /nfs/dbraw/zinc/39/71/85/944397185.db2.gz CXQVXXSLJUDDJB-UHFFFAOYSA-N -2 2 278.200 1.855 20 0 CDADLL O=C(NCC1=NC(=O)CC(=O)N1)c1csc(Cl)c1 ZINC001363036282 971832596 /nfs/dbraw/zinc/83/25/96/971832596.db2.gz GNBNCCUVGGSTGK-UHFFFAOYSA-N -2 2 285.712 1.533 20 0 CDADLL O=C(Nc1nn[nH]n1)c1ccc2ccc(O)cc2c1O ZINC001147752834 932602776 /nfs/dbraw/zinc/60/27/76/932602776.db2.gz VGTDBSAOIKKLNN-UHFFFAOYSA-N -2 2 271.236 1.016 20 0 CDADLL O=c1cc(C2CC2)[nH]n1-c1cn[nH]c(=O)c1Cl ZINC000634587398 356468374 /nfs/dbraw/zinc/46/83/74/356468374.db2.gz NGVACOOCRMNUSP-UHFFFAOYSA-N -2 2 252.661 1.338 20 0 CDADLL O=C(NCC1=NC(=O)CC(=O)N1)c1c(F)cccc1Cl ZINC001363155103 971930548 /nfs/dbraw/zinc/93/05/48/971930548.db2.gz XNQAPFJGDPEOAZ-UHFFFAOYSA-N -2 2 297.673 1.610 20 0 CDADLL O=S(=O)(Nc1ccoc1)c1ccc(-c2nn[nH]n2)cc1 ZINC001185568086 919659711 /nfs/dbraw/zinc/65/97/11/919659711.db2.gz MNTDZZUOEVIOJT-UHFFFAOYSA-N -2 2 291.292 1.261 20 0 CDADLL O=S(=O)(C=Cc1ccccc1Cl)Nc1nnc[nH]1 ZINC000733732286 575137327 /nfs/dbraw/zinc/13/73/27/575137327.db2.gz ZCRNPIWONXUUQM-WAYWQWQTSA-N -2 2 284.728 1.871 20 0 CDADLL O=C(Nc1cncc(O)c1)c1cc(Cl)ncc1O ZINC001196387584 924888418 /nfs/dbraw/zinc/88/84/18/924888418.db2.gz QODPPEOAVOLRFO-UHFFFAOYSA-N -2 2 265.656 1.794 20 0 CDADLL Cc1ccc2nc(-c3nc(C4CC4)n[nH]3)[nH]c(=O)c2c1 ZINC000574296623 392566194 /nfs/dbraw/zinc/56/61/94/392566194.db2.gz YURBHKRFIOXOFB-UHFFFAOYSA-N -2 2 267.292 1.894 20 0 CDADLL O=C([O-])c1cncc(-c2ccc([P@](=O)([O-])O)cc2)c1 ZINC001241801292 927174830 /nfs/dbraw/zinc/17/48/30/927174830.db2.gz ATMOFUHUQYNRAS-UHFFFAOYSA-N -2 2 279.188 1.250 20 0 CDADLL O=C([O-])c1cncc(-c2ccc([P@@](=O)([O-])O)cc2)c1 ZINC001241801292 927174842 /nfs/dbraw/zinc/17/48/42/927174842.db2.gz ATMOFUHUQYNRAS-UHFFFAOYSA-N -2 2 279.188 1.250 20 0 CDADLL CC[C@@H](CS(=O)(=O)Nc1cc(F)ccc1O)OC ZINC000421157199 391825210 /nfs/dbraw/zinc/82/52/10/391825210.db2.gz QDIAAAXTHPRANH-VIFPVBQESA-N -2 2 277.317 1.698 20 0 CDADLL CN(C)c1nc(=O)cc(Nc2ccc(C(=O)[O-])c(F)c2)[nH]1 ZINC001175161699 913462971 /nfs/dbraw/zinc/46/29/71/913462971.db2.gz QFXOUIVFKJQDKL-UHFFFAOYSA-N -2 2 292.270 1.829 20 0 CDADLL CSc1n[nH]c(NC(=O)C(=O)c2ccc(O)cc2)n1 ZINC000436961837 361622138 /nfs/dbraw/zinc/62/21/38/361622138.db2.gz CSMUUSDRZRKLAD-UHFFFAOYSA-N -2 2 278.293 1.054 20 0 CDADLL O=C([O-])c1ccc(-c2ccc([P@](=O)([O-])O)cc2)s1 ZINC001240849294 926067023 /nfs/dbraw/zinc/06/70/23/926067023.db2.gz LLLKVBCKTLGNLO-UHFFFAOYSA-N -2 2 284.229 1.916 20 0 CDADLL O=C([O-])c1ccc(-c2ccc([P@@](=O)([O-])O)cc2)s1 ZINC001240849294 926067032 /nfs/dbraw/zinc/06/70/32/926067032.db2.gz LLLKVBCKTLGNLO-UHFFFAOYSA-N -2 2 284.229 1.916 20 0 CDADLL Cc1cc[nH+]c(NCCCCCC(=O)[O-])c1-c1nn[nH]n1 ZINC001605958849 1163727380 /nfs/dbraw/zinc/72/73/80/1163727380.db2.gz LGFPDBUDOUXDQA-UHFFFAOYSA-N -2 2 290.327 1.627 20 0 CDADLL O=S(=O)(C[C@@H]1CCCO1)Nc1cc(Cl)ccc1O ZINC000063156129 378263922 /nfs/dbraw/zinc/26/39/22/378263922.db2.gz NSPHIXMAPVYYPX-VIFPVBQESA-N -2 2 291.756 1.966 20 0 CDADLL O=C([O-])c1cccc(-c2ccc([P@](=O)([O-])O)cc2)c1 ZINC001241361283 946233871 /nfs/dbraw/zinc/23/38/71/946233871.db2.gz ZWOBCIGYCUMHIV-UHFFFAOYSA-N -2 2 278.200 1.855 20 0 CDADLL O=C([O-])c1cccc(-c2ccc([P@@](=O)([O-])O)cc2)c1 ZINC001241361283 946233879 /nfs/dbraw/zinc/23/38/79/946233879.db2.gz ZWOBCIGYCUMHIV-UHFFFAOYSA-N -2 2 278.200 1.855 20 0 CDADLL CCOc1ccc(C=CC(=O)N=c2ccc(=O)[nH][nH]2)cc1 ZINC000492646768 253263873 /nfs/dbraw/zinc/26/38/73/253263873.db2.gz IJCSFIFIHBEXOQ-UITAMQMPSA-N -2 2 285.303 1.655 20 0 CDADLL CC[C@@H]1OC(=O)C(Oc2nc3nc[nH]c3c(=S)[nH]2)=C1C ZINC001226787221 942072530 /nfs/dbraw/zinc/07/25/30/942072530.db2.gz WSHUDZLPLBKPOX-LURJTMIESA-N -2 2 292.320 1.630 20 0 CDADLL O=C(N=c1ccc(=O)[nH][nH]1)c1cccc(Cn2cc[nH+]c2)c1 ZINC000343706727 152272424 /nfs/dbraw/zinc/27/24/24/152272424.db2.gz HIAGCZBKEIPZSM-UHFFFAOYSA-N -2 2 295.302 1.101 20 0 CDADLL COc1ccc2nc(-c3nc(C4CC4)n[nH]3)[nH]c(=O)c2c1 ZINC000577711282 317385913 /nfs/dbraw/zinc/38/59/13/317385913.db2.gz OSTDWTKCSKNAFQ-UHFFFAOYSA-N -2 2 283.291 1.594 20 0 CDADLL CC[C@H]1OC(=O)C(Oc2nc3nc[nH]c3c(=S)[nH]2)=C1C ZINC001226787225 942072086 /nfs/dbraw/zinc/07/20/86/942072086.db2.gz WSHUDZLPLBKPOX-ZCFIWIBFSA-N -2 2 292.320 1.630 20 0 CDADLL CC[C@H](CS(=O)(=O)Nc1cc(F)ccc1O)OC ZINC000421157198 391825273 /nfs/dbraw/zinc/82/52/73/391825273.db2.gz QDIAAAXTHPRANH-SECBINFHSA-N -2 2 277.317 1.698 20 0 CDADLL