smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccc(O)c(/C=N\c2ccc(Cl)cc2)c1 ZINC000083328279 178381025 /nfs/dbraw/zinc/38/10/25/178381025.db2.gz SJWJEXXYMFEKIG-NVNXTCNLSA-N 0 2 276.679 3.704 40 30 CHEBLN CCOC(=O)N1c2ccc3ccccc3c2C=CC1C#N ZINC000004963261 170046181 /nfs/dbraw/zinc/04/61/81/170046181.db2.gz UDUPQJFRNMDWRK-ZDUSSCGKSA-N 0 2 278.311 3.722 40 30 CHEBLN CCOC(=O)N1c2ccc3ccccc3c2C=C[C@H]1C#N ZINC000004963261 170046183 /nfs/dbraw/zinc/04/61/83/170046183.db2.gz UDUPQJFRNMDWRK-ZDUSSCGKSA-N 0 2 278.311 3.722 40 30 CHEBLN O=[N+]([O-])c1cc(/C=N/c2ccc(F)c(Cl)c2)ccc1O ZINC000408903930 567933574 /nfs/dbraw/zinc/93/35/74/567933574.db2.gz BIZDJCAYJKPUER-FRKPEAEDSA-N 0 2 294.669 3.844 40 30 CHEBLN Cc1ccc(/N=C\c2ccc(O)c([N+](=O)[O-])c2)c(C)c1 ZINC000408963047 567933742 /nfs/dbraw/zinc/93/37/42/567933742.db2.gz LWZRRLFIPPLZMM-SXGWCWSVSA-N 0 2 270.288 3.668 40 30 CHEBLN Cc1ccc(C)c(/N=C\c2cc([N+](=O)[O-])ccc2O)c1 ZINC000083316952 178380611 /nfs/dbraw/zinc/38/06/11/178380611.db2.gz SSADERBYVNYBEK-SXGWCWSVSA-N 0 2 270.288 3.668 40 30 CHEBLN O=C(/C=C/c1ccc(O)cc1)c1cc(Cl)ccc1O ZINC000005886205 170150422 /nfs/dbraw/zinc/15/04/22/170150422.db2.gz KXLQQFWERKUYLC-XVNBXDOJSA-N 0 2 274.703 3.647 40 30 CHEBLN Oc1c(Cl)cc(Cl)cc1/C=N\N=C/c1ccco1 ZINC000016919316 567874339 /nfs/dbraw/zinc/87/43/39/567874339.db2.gz RVHIWLKGFPLUOB-JYNHMFOOSA-N 0 2 283.114 3.745 40 30 CHEBLN O=C1c2ccccc2C(O)=C1c1nc2ccccc2s1 ZINC000004257553 326810575 /nfs/dbraw/zinc/81/05/75/326810575.db2.gz DQSAUGZXTDZDTL-UHFFFAOYSA-N 0 2 279.320 3.919 40 30 CHEBLN O/N=C(\Cc1ccccc1)c1nc2ccccc2s1 ZINC000005681960 567946940 /nfs/dbraw/zinc/94/69/40/567946940.db2.gz HNHGEGUJDAHXJO-GHRIWEEISA-N 0 2 268.341 3.717 40 30 CHEBLN CCOC(=O)N1c2ccc3ccccc3c2C=CC1C#N ZINC000001697979 566999126 /nfs/dbraw/zinc/99/91/26/566999126.db2.gz UDUPQJFRNMDWRK-CYBMUJFWSA-N 0 2 278.311 3.722 40 30 CHEBLN CCOC(=O)N1c2ccc3ccccc3c2C=C[C@@H]1C#N ZINC000001697979 566999133 /nfs/dbraw/zinc/99/91/33/566999133.db2.gz UDUPQJFRNMDWRK-CYBMUJFWSA-N 0 2 278.311 3.722 40 30 CHEBLN Oc1c(Cl)cc(Cl)cc1/C=N\N=C\c1ccco1 ZINC000104098919 567915934 /nfs/dbraw/zinc/91/59/34/567915934.db2.gz RVHIWLKGFPLUOB-NFKAIRTRSA-N 0 2 283.114 3.745 40 30 CHEBLN N#CC1C=Cc2ccccc2N1C(=O)Oc1ccccc1 ZINC000001734385 567842888 /nfs/dbraw/zinc/84/28/88/567842888.db2.gz JFWWEBYJFNRKAL-CQSZACIVSA-N 0 2 276.295 3.611 40 30 CHEBLN N#C[C@H]1C=Cc2ccccc2N1C(=O)Oc1ccccc1 ZINC000001734385 567842890 /nfs/dbraw/zinc/84/28/90/567842890.db2.gz JFWWEBYJFNRKAL-CQSZACIVSA-N 0 2 276.295 3.611 40 30 CHEBLN Cc1ccc2c(c1)C=CC(C#N)N2C(=O)Oc1ccccc1 ZINC000005432057 567859441 /nfs/dbraw/zinc/85/94/41/567859441.db2.gz HRWJILHXBLUMEN-HNNXBMFYSA-N 0 2 290.322 3.919 40 30 CHEBLN Cc1ccc2c(c1)C=C[C@@H](C#N)N2C(=O)Oc1ccccc1 ZINC000005432057 567859442 /nfs/dbraw/zinc/85/94/42/567859442.db2.gz HRWJILHXBLUMEN-HNNXBMFYSA-N 0 2 290.322 3.919 40 30 CHEBLN O=[N+]([O-])c1cc(/C=N\c2ccc(Cl)cc2)ccc1O ZINC000408904993 567933690 /nfs/dbraw/zinc/93/36/90/567933690.db2.gz RQQHJVQCNKLCER-NVNXTCNLSA-N 0 2 276.679 3.704 40 30 CHEBLN O=C1c2ccccc2S/C1=C/c1cccc([N+](=O)[O-])c1O ZINC000033292953 570315737 /nfs/dbraw/zinc/31/57/37/570315737.db2.gz RWEYFEARYCGCLM-MDWZMJQESA-N 0 2 299.307 3.630 40 30 CHEBLN CCc1ccc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1 ZINC000408905606 529588927 /nfs/dbraw/zinc/58/89/27/529588927.db2.gz ZUTNVEKUNHHMGI-MHWRWJLKSA-N 0 2 270.288 3.613 40 30 CHEBLN O=C(C=CNc1ccccc1S)c1cccs1 ZINC000409353390 567935202 /nfs/dbraw/zinc/93/52/02/567935202.db2.gz KASBFCNJEORVAC-BQYQJAHWSA-N 0 2 261.371 3.845 40 30 CHEBLN Cc1ccc(C)c(/N=C\c2cccc([N+](=O)[O-])c2O)c1 ZINC000409064597 567934092 /nfs/dbraw/zinc/93/40/92/567934092.db2.gz HURMBUORMJOBHR-SXGWCWSVSA-N 0 2 270.288 3.668 40 30 CHEBLN Cc1ccc(/N=C\c2cc([N+](=O)[O-])ccc2O)c(C)c1 ZINC000083309088 178380290 /nfs/dbraw/zinc/38/02/90/178380290.db2.gz SPZHPDCPKBHYIR-SXGWCWSVSA-N 0 2 270.288 3.668 40 30 CHEBLN Cc1cc(/N=C/c2cc([N+](=O)[O-])c3ccccc3c2O)no1 ZINC000038163507 174135168 /nfs/dbraw/zinc/13/51/68/174135168.db2.gz KVHUPSGYXSNKQZ-LZYBPNLTSA-N 0 2 297.270 3.501 40 30 CHEBLN Cc1ccc(/N=C\c2cccc([N+](=O)[O-])c2O)c(C)c1 ZINC000409101013 261136710 /nfs/dbraw/zinc/13/67/10/261136710.db2.gz OITHSQSWQTZQLF-SXGWCWSVSA-N 0 2 270.288 3.668 40 30 CHEBLN CSc1ccccc1/N=C/c1cccc([N+](=O)[O-])c1O ZINC000409106181 567933975 /nfs/dbraw/zinc/93/39/75/567933975.db2.gz MTFZJPQPKAPCBJ-OQLLNIDSSA-N 0 2 288.328 3.773 40 30 CHEBLN O=[N+]([O-])c1ccc(/N=C\c2c[nH]c3ccccc23)c(O)c1 ZINC000016525325 567872994 /nfs/dbraw/zinc/87/29/94/567872994.db2.gz DUTDYHYHQQSOOT-MFOYZWKCSA-N 0 2 281.271 3.532 40 30 CHEBLN O=C(/C(Cl)=N\O)c1ccc(-c2ccccc2)cc1 ZINC000104033076 567915762 /nfs/dbraw/zinc/91/57/62/567915762.db2.gz GYDDEJWKTNOAOF-JQIJEIRASA-N 0 2 259.692 3.563 40 30 CHEBLN Cc1ccc(/N=C/c2cc(C)cc([N+](=O)[O-])c2O)cc1 ZINC000003155780 567917839 /nfs/dbraw/zinc/91/78/39/567917839.db2.gz RDIPCGVDZKSSOB-CXUHLZMHSA-N 0 2 270.288 3.668 40 30 CHEBLN CC(C)c1ccc(C(O)=CC(=O)c2cccnc2)cc1 ZINC000103712985 566958248 /nfs/dbraw/zinc/95/82/48/566958248.db2.gz VZICCTIXPZBNSP-YVLHZVERSA-N 0 2 267.328 3.987 40 30 CHEBLN Cc1ccc(C(=O)/C=C/c2ccc(O)c([N+](=O)[O-])c2)cc1 ZINC000034872063 567834607 /nfs/dbraw/zinc/83/46/07/567834607.db2.gz PNQARKWBQSREIN-XBXARRHUSA-N 0 2 283.283 3.505 40 30 CHEBLN O=C1c2ccccc2S/C1=C\c1ccc(O)c([N+](=O)[O-])c1 ZINC000016524227 567873083 /nfs/dbraw/zinc/87/30/83/567873083.db2.gz SNIXENINYQUBHV-ZSOIEALJSA-N 0 2 299.307 3.630 40 30 CHEBLN CCc1ccccc1/N=C/c1ccc(O)c([N+](=O)[O-])c1 ZINC000408963408 567933748 /nfs/dbraw/zinc/93/37/48/567933748.db2.gz NWCKIOAGNMABPN-MHWRWJLKSA-N 0 2 270.288 3.613 40 30 CHEBLN Cc1cccc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)c1C ZINC000409203546 261149183 /nfs/dbraw/zinc/14/91/83/261149183.db2.gz XTVRSTUYGBFIQW-CXUHLZMHSA-N 0 2 270.288 3.668 40 30 CHEBLN O=C(/C=C\c1ccc(O)cc1)c1cc(Cl)ccc1O ZINC000008656089 170344227 /nfs/dbraw/zinc/34/42/27/170344227.db2.gz KXLQQFWERKUYLC-CLTKARDFSA-N 0 2 274.703 3.647 40 30 CHEBLN O=C(C=Cc1ccccc1)C=C(O)c1ccccc1 ZINC000104352641 567916713 /nfs/dbraw/zinc/91/67/13/567916713.db2.gz MLNVBUQTXITYPT-QXMHVHEDSA-N 0 2 250.297 3.542 40 30 CHEBLN O=C1c2ccccc2C(O)=C1c1ccnc2ccccc21 ZINC000013124108 567941281 /nfs/dbraw/zinc/94/12/81/567941281.db2.gz OTBKGFWRIQFFOD-UHFFFAOYSA-N 0 2 273.291 3.857 40 30 CHEBLN Cc1ccc2c(c1)C=CC(C#N)N2C(=O)Oc1ccccc1 ZINC000001565137 567838077 /nfs/dbraw/zinc/83/80/77/567838077.db2.gz HRWJILHXBLUMEN-OAHLLOKOSA-N 0 2 290.322 3.919 40 30 CHEBLN Cc1ccc2c(c1)C=C[C@H](C#N)N2C(=O)Oc1ccccc1 ZINC000001565137 567838078 /nfs/dbraw/zinc/83/80/78/567838078.db2.gz HRWJILHXBLUMEN-OAHLLOKOSA-N 0 2 290.322 3.919 40 30 CHEBLN O=C1c2ccccc2C(=O)C(Nc2ccc(Cl)cc2)=C1O ZINC000031672001 567885083 /nfs/dbraw/zinc/88/50/83/567885083.db2.gz CFMCHTLGLDUAFH-UHFFFAOYSA-N 0 2 299.713 3.601 40 30 CHEBLN CSc1ccccc1/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000000272863 567936080 /nfs/dbraw/zinc/93/60/80/567936080.db2.gz CAOTVJMYXLFNCO-OQLLNIDSSA-N 0 2 288.328 3.773 40 30 CHEBLN O=C(C=Cc1ccccc1)C=C(O)c1ccccc1 ZINC000003903217 169923421 /nfs/dbraw/zinc/92/34/21/169923421.db2.gz MLNVBUQTXITYPT-VAWYXSNFSA-N 0 2 250.297 3.542 40 30 CHEBLN CC(=N\O)/C(=N/O)c1ccc(C2CCCCC2)cc1 ZINC000006360564 170195292 /nfs/dbraw/zinc/19/52/92/170195292.db2.gz ZKOIHRDWJRZYAR-DDNNWOMUSA-N 0 2 260.337 3.763 40 30 CHEBLN Cc1ccc(/N=C/c2c(O)c3cc(C)ccc3[nH]c2=O)cc1 ZINC000104830877 186026806 /nfs/dbraw/zinc/02/68/06/186026806.db2.gz USYYTNCMPBMQPB-VXLYETTFSA-N 0 2 292.338 3.601 40 30 CHEBLN N#CC1C=Cc2ccccc2N1C(=O)Oc1ccccc1 ZINC000005104463 134654252 /nfs/dbraw/zinc/65/42/52/134654252.db2.gz JFWWEBYJFNRKAL-AWEZNQCLSA-N 0 2 276.295 3.611 40 30 CHEBLN N#C[C@@H]1C=Cc2ccccc2N1C(=O)Oc1ccccc1 ZINC000005104463 134654255 /nfs/dbraw/zinc/65/42/55/134654255.db2.gz JFWWEBYJFNRKAL-AWEZNQCLSA-N 0 2 276.295 3.611 40 30 CHEBLN O=[N+]([O-])c1cc(/C=N/c2ccc3ncccc3c2)ccc1O ZINC000408965662 567933614 /nfs/dbraw/zinc/93/36/14/567933614.db2.gz WYCBDIAACQOAHX-VCHYOVAHSA-N 0 2 293.282 3.599 40 30 CHEBLN CCOC(=O)C(Cl)N=Nc1cc(Cl)ccc1Cl ZINC000100415260 566878309 /nfs/dbraw/zinc/87/83/09/566878309.db2.gz JSJNQOAPZJPWKM-DHDCSXOGSA-N 0 2 295.553 3.521 40 30 CHEBLN O=[N+]([O-])c1ccc(O)c(/C=N/c2cccc3cccnc32)c1 ZINC000016513306 567872854 /nfs/dbraw/zinc/87/28/54/567872854.db2.gz HTTIIADQECIAKC-VCHYOVAHSA-N 0 2 293.282 3.599 40 30 CHEBLN O=[N+]([O-])c1ccc(O)c(/C=N\c2cnc3ccccc3c2)c1 ZINC000017425519 567875617 /nfs/dbraw/zinc/87/56/17/567875617.db2.gz XSFUOEAMKWMCGM-MFOYZWKCSA-N 0 2 293.282 3.599 40 30 CHEBLN Cc1ccc(C)c(/N=C\c2ccc(O)c([N+](=O)[O-])c2)c1 ZINC000408905225 567933431 /nfs/dbraw/zinc/93/34/31/567933431.db2.gz VKXSYULIURSUNO-SXGWCWSVSA-N 0 2 270.288 3.668 40 30 CHEBLN CSc1ccccc1/N=C/c1ccc(O)c([N+](=O)[O-])c1 ZINC000408964323 567933586 /nfs/dbraw/zinc/93/35/86/567933586.db2.gz QSUSQEBXZSQKMH-OQLLNIDSSA-N 0 2 288.328 3.773 40 30 CHEBLN Oc1c(Cl)cc(Cl)cc1/C=N/N=C/c1ccco1 ZINC000001709401 169746971 /nfs/dbraw/zinc/74/69/71/169746971.db2.gz RVHIWLKGFPLUOB-MBGCCUORSA-N 0 2 283.114 3.745 40 30 CHEBLN CN(C)c1ccc(C=CC(=O)C=C(O)c2ccccc2)cc1 ZINC000016186328 567872294 /nfs/dbraw/zinc/87/22/94/567872294.db2.gz SIEBXRIHJDROBP-ANMLQGLPSA-N 0 2 293.366 3.934 40 30 CHEBLN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(F)c(Cl)c2)c1 ZINC000005287242 570381234 /nfs/dbraw/zinc/38/12/34/570381234.db2.gz PTSDEFNTEAZRNR-FRKPEAEDSA-N 0 2 294.669 3.844 40 30 CHEBLN O=[N+]([O-])c1cc(/C=N/c2cccc(Cl)c2)ccc1O ZINC000111937286 230394201 /nfs/dbraw/zinc/39/42/01/230394201.db2.gz VMPYIYYJDWJRNO-OVCLIPMQSA-N 0 2 276.679 3.704 40 30 CHEBLN Cc1ccc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1C ZINC000059426281 256795964 /nfs/dbraw/zinc/79/59/64/256795964.db2.gz FCNFSLKMSYEPJT-CXUHLZMHSA-N 0 2 270.288 3.668 40 30 CHEBLN CCCCCCc1ccc(C(=N\O)/C(C)=N/O)cc1 ZINC000006655836 170222705 /nfs/dbraw/zinc/22/27/05/170222705.db2.gz ALDDYHAKNAXZBH-LRXYHQOISA-N 0 2 262.353 3.838 40 30 CHEBLN O=[N+]([O-])c1ccc(O)c(/C=N/c2cnc3ccccc3c2)c1 ZINC000001703798 567842032 /nfs/dbraw/zinc/84/20/32/567842032.db2.gz XSFUOEAMKWMCGM-RQZCQDPDSA-N 0 2 293.282 3.599 40 30 CHEBLN C=CCc1c(O)ccc2c(=O)cc(-c3ccccc3)oc21 ZINC000096306249 570335236 /nfs/dbraw/zinc/33/52/36/570335236.db2.gz YFTNRAWTEMTAMW-UHFFFAOYSA-N 0 2 278.307 3.894 40 30 CHEBLN O=[N+]([O-])c1cccc(/C=N/c2cccc(Cl)c2)c1O ZINC000409093963 230412120 /nfs/dbraw/zinc/41/21/20/230412120.db2.gz BXRSJUJNGKQMDU-OVCLIPMQSA-N 0 2 276.679 3.704 40 30 CHEBLN CCCCCCC(=N\O)/C(=N/O)c1ccc(C)cc1 ZINC000005417908 519948782 /nfs/dbraw/zinc/94/87/82/519948782.db2.gz UCNWHCAPLWVQMJ-YXLFCKQPSA-N 0 2 262.353 3.974 40 30 CHEBLN O=[N+]([O-])c1cc(/C=N\c2ccccc2Cl)ccc1O ZINC000408904042 567933622 /nfs/dbraw/zinc/93/36/22/567933622.db2.gz CTNCRRNLNXFFLH-NVNXTCNLSA-N 0 2 276.679 3.704 40 30 CHEBLN O=[N+]([O-])c1cccc(/C=N\c2ccccc2Cl)c1O ZINC000008656489 170344463 /nfs/dbraw/zinc/34/44/63/170344463.db2.gz RRQFPWBEJXXBEI-NVNXTCNLSA-N 0 2 276.679 3.704 40 30 CHEBLN O=C(/C(Cl)=N/O)c1ccc(-c2ccccc2)cc1 ZINC000104033079 567915740 /nfs/dbraw/zinc/91/57/40/567915740.db2.gz GYDDEJWKTNOAOF-PEZBUJJGSA-N 0 2 259.692 3.563 40 30 CHEBLN Oc1c(Cl)cc(Cl)cc1/C=N/N=C\c1ccco1 ZINC000016919321 567874011 /nfs/dbraw/zinc/87/40/11/567874011.db2.gz RVHIWLKGFPLUOB-DHCAGBJJSA-N 0 2 283.114 3.745 40 30 CHEBLN O=[N+]([O-])c1ccc(O)c(/C=N\c2ccccc2Cl)c1 ZINC000083328037 178381159 /nfs/dbraw/zinc/38/11/59/178381159.db2.gz YZCQQNICPSCESH-NVNXTCNLSA-N 0 2 276.679 3.704 40 30 CHEBLN O=[N+]([O-])c1cccc(/C=N\c2ccc(Cl)cc2)c1O ZINC000110792889 567096432 /nfs/dbraw/zinc/09/64/32/567096432.db2.gz BIUQERQHTDOBQR-NVNXTCNLSA-N 0 2 276.679 3.704 40 30 CHEBLN O=[N+]([O-])c1cccc(/C=N/c2ccc(F)c(Cl)c2)c1O ZINC000409107971 567934535 /nfs/dbraw/zinc/93/45/35/567934535.db2.gz UNLTWYBSEDEPHS-FRKPEAEDSA-N 0 2 294.669 3.844 40 30 CHEBLN Cc1ccc(/N=C/c2cccc([N+](=O)[O-])c2O)cc1C ZINC000409101971 261136870 /nfs/dbraw/zinc/13/68/70/261136870.db2.gz CDPKLNFWOPHULG-CXUHLZMHSA-N 0 2 270.288 3.668 40 30 CHEBLN CC(C)c1ccc(C(O)=CC(=O)c2ccncc2)cc1 ZINC000103713014 566958395 /nfs/dbraw/zinc/95/83/95/566958395.db2.gz WSQJOZHHRYIJQZ-BOPFTXTBSA-N 0 2 267.328 3.987 40 30 CHEBLN O=[N+]([O-])c1ccc(O)c(/C=N\c2cccc3cccnc32)c1 ZINC000004530566 567857722 /nfs/dbraw/zinc/85/77/22/567857722.db2.gz HTTIIADQECIAKC-ZDLGFXPLSA-N 0 2 293.282 3.599 40 30 CHEBLN O=C([O-])COc1ccc(/C=[NH+]\C2CCCCC2)cc1Cl ZINC000408852291 567933056 /nfs/dbraw/zinc/93/30/56/567933056.db2.gz RVUSFWIKLCUJIH-MFOYZWKCSA-N 0 2 295.766 3.555 40 30 CHEBLN