smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1ccc(Br)cc1CNc1cccc(F)c1 ZINC000004989366 170049819 /nfs/dbraw/zinc/04/98/19/170049819.db2.gz SFNSBTOIDIBSBY-UHFFFAOYSA-N -1 3 296.139 3.906 50 10 CHCAHM [O-]c1ccc(Br)cc1CNc1ccccc1F ZINC000044836190 175262694 /nfs/dbraw/zinc/26/26/94/175262694.db2.gz UJBDGKBAGYFTLP-UHFFFAOYSA-N -1 3 296.139 3.906 50 10 CHCAHM COc1cccc(NCc2cc(Cl)ccc2[O-])c1 ZINC000019964120 567880110 /nfs/dbraw/zinc/88/01/10/567880110.db2.gz IRIRXAUTBJUSME-UHFFFAOYSA-N -1 3 263.724 3.666 50 10 CHCAHM COc1ccc(NCc2cc(Cl)ccc2[O-])cc1 ZINC000002544777 567847688 /nfs/dbraw/zinc/84/76/88/567847688.db2.gz FLNUSSGYUQISIQ-UHFFFAOYSA-N -1 3 263.724 3.666 50 10 CHCAHM [O-]c1ccc(F)cc1C1=NN[C@H](c2ccc(Cl)cc2)C1 ZINC000000502294 567940844 /nfs/dbraw/zinc/94/08/44/567940844.db2.gz DKNYGBZIPJELHT-ZDUSSCGKSA-N -1 3 290.725 3.623 50 10 CHCAHM [O-]c1cccc(Cl)c1CN[C@@H]1CCOc2ccccc21 ZINC000083551456 566862671 /nfs/dbraw/zinc/86/26/71/566862671.db2.gz WCRKEJVMLXTAMK-CQSZACIVSA-N -1 3 289.762 3.659 50 10 CHCAHM [O-]c1ccc(Cl)cc1C1=NN[C@@H](c2cccs2)C1 ZINC000013121723 567116560 /nfs/dbraw/zinc/11/65/60/567116560.db2.gz AHIZOMCHRPASHW-LLVKDONJSA-N -1 3 278.764 3.546 50 10 CHCAHM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc(F)cc1 ZINC000100496269 567913329 /nfs/dbraw/zinc/91/33/29/567913329.db2.gz FVMRIOYMIOSPLQ-LFIBNONCSA-N -1 3 295.317 3.544 50 10 CHCAHM [O-]c1ccc(Cl)cc1C1=NN[C@H](c2cccs2)C1 ZINC000013121722 170533621 /nfs/dbraw/zinc/53/36/21/170533621.db2.gz AHIZOMCHRPASHW-NSHDSACASA-N -1 3 278.764 3.546 50 10 CHCAHM CC(=O)N[C@H](c1ccccc1)c1c([O-])ccc2ccccc21 ZINC000003958716 567854553 /nfs/dbraw/zinc/85/45/53/567854553.db2.gz BVRHZDYUBJFXJS-LJQANCHMSA-N -1 3 291.350 3.771 50 10 CHCAHM C[C@H]1CCCN(Cc2cc(Cl)cc(Cl)c2[O-])C1 ZINC000019634971 567877934 /nfs/dbraw/zinc/87/79/34/567877934.db2.gz RISPVDIVGKGSIN-VIFPVBQESA-N -1 3 274.191 3.931 50 10 CHCAHM Cc1ccc(C2=NC(C)(C)N[C@H](c3ccccc3[O-])C2)cc1 ZINC000004729708 170007090 /nfs/dbraw/zinc/00/70/90/170007090.db2.gz CVUDKDYDXRFYAB-KRWDZBQOSA-N -1 3 294.398 3.960 50 10 CHCAHM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccccc1 ZINC000006646093 170221990 /nfs/dbraw/zinc/22/19/90/170221990.db2.gz PTFPDYOMYOUYCT-SFQUDFHCSA-N -1 3 291.354 3.714 50 10 CHCAHM CCC(=O)N[C@H](c1ccco1)c1c([O-])ccc2ccccc21 ZINC000000264545 567823323 /nfs/dbraw/zinc/82/33/23/567823323.db2.gz IJTLVJNWXUXIMN-GOSISDBHSA-N -1 3 295.338 3.754 50 10 CHCAHM Cn1c2ccccc2nc1NCc1cc(Cl)ccc1[O-] ZINC000000285495 567824071 /nfs/dbraw/zinc/82/40/71/567824071.db2.gz YHUMCRANUCCGDD-UHFFFAOYSA-N -1 3 287.750 3.544 50 10 CHCAHM [O-]c1ccc(F)cc1C1=NN[C@H](c2ccccc2Cl)C1 ZINC000000462798 567831723 /nfs/dbraw/zinc/83/17/23/567831723.db2.gz IAYURWDCOHOUAQ-ZDUSSCGKSA-N -1 3 290.725 3.623 50 10 CHCAHM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1cccc(F)c1 ZINC000018046526 570282716 /nfs/dbraw/zinc/28/27/16/570282716.db2.gz YYCPRYDKFCFHSE-WJDWOHSUSA-N -1 3 295.317 3.544 50 10 CHCAHM Cc1cc([C@H]2CCCN2Cc2cc(Cl)ccc2[O-])on1 ZINC000035511228 172242177 /nfs/dbraw/zinc/24/21/77/172242177.db2.gz SMZXJQKUWOGQKP-CYBMUJFWSA-N -1 3 292.766 3.679 50 10 CHCAHM [O-]c1ccc(Cl)cc1CNc1ccc(F)c(F)c1 ZINC000019918291 567880089 /nfs/dbraw/zinc/88/00/89/567880089.db2.gz KAEWLANSDLTGGD-UHFFFAOYSA-N -1 3 269.678 3.936 50 10 CHCAHM COc1ccc(NCc2cc(Cl)ccc2[O-])cc1OC ZINC000019908748 567879851 /nfs/dbraw/zinc/87/98/51/567879851.db2.gz PYVPXAAQSIDSBA-UHFFFAOYSA-N -1 3 293.750 3.675 50 10 CHCAHM [O-]c1ccccc1[C@@H]1CC(c2ccc3ccccc3c2)=NN1 ZINC000028467438 567884111 /nfs/dbraw/zinc/88/41/11/567884111.db2.gz NULOPSFCJXDVQV-SFHVURJKSA-N -1 3 288.350 3.984 50 10 CHCAHM [O-]c1c(C2=NN[C@H](c3ccccc3)C2)ccc2ccccc21 ZINC000000120744 567818740 /nfs/dbraw/zinc/81/87/40/567818740.db2.gz HEUUZURKTYOCHE-KRWDZBQOSA-N -1 3 288.350 3.984 50 10 CHCAHM CC/C=C/Cc1ccc2c(c1[O-])C(=O)c1ccccc1C2=O ZINC000005231329 170077932 /nfs/dbraw/zinc/07/79/32/170077932.db2.gz ZHKHMMUSQRMQQD-ONEGZZNKSA-N -1 3 292.334 3.676 50 10 CHCAHM CC1(C)Oc2ccccc2[C@@H]2CC(c3ccccc3[O-])=NN21 ZINC000006721847 170232338 /nfs/dbraw/zinc/23/23/38/170232338.db2.gz ZBJCCECOXSLGED-HNNXBMFYSA-N -1 3 294.354 3.672 50 10 CHCAHM [O-]c1c(CN2CCCc3ccccc32)ccc2cccnc21 ZINC000084581969 566885190 /nfs/dbraw/zinc/88/51/90/566885190.db2.gz YMSMJFABPZUFCW-UHFFFAOYSA-N -1 3 290.366 3.893 50 10 CHCAHM [O-]c1ccccc1CN(Cc1cc[nH]c1)Cc1ccco1 ZINC000095430309 567134858 /nfs/dbraw/zinc/13/48/58/567134858.db2.gz LMVSPUJKZSIMQR-UHFFFAOYSA-N -1 3 282.343 3.516 50 10 CHCAHM COc1ccccc1NCc1cc(Cl)ccc1[O-] ZINC000019901973 567879608 /nfs/dbraw/zinc/87/96/08/567879608.db2.gz RMNUGYYCUSTNQF-UHFFFAOYSA-N -1 3 263.724 3.666 50 10 CHCAHM COc1cc(NCc2cc(Cl)ccc2[O-])cc(OC)c1 ZINC000019909633 567879666 /nfs/dbraw/zinc/87/96/66/567879666.db2.gz QBYIKLNMDXCPLE-UHFFFAOYSA-N -1 3 293.750 3.675 50 10 CHCAHM [O-]c1ccc(Cl)cc1CNc1cc(F)cc(F)c1 ZINC000019961945 567880265 /nfs/dbraw/zinc/88/02/65/567880265.db2.gz NXQGJACJMIJCHG-UHFFFAOYSA-N -1 3 269.678 3.936 50 10 CHCAHM [O-]c1c2cccnc2sc1-c1nc2ccccc2[nH]1 ZINC000024927006 570228254 /nfs/dbraw/zinc/22/82/54/570228254.db2.gz MIBLTULFDZNPPA-UHFFFAOYSA-N -1 3 267.313 3.545 50 10 CHCAHM [O-]c1cccc(Cl)c1CN[C@H]1CCOc2ccccc21 ZINC000083551458 566863046 /nfs/dbraw/zinc/86/30/46/566863046.db2.gz WCRKEJVMLXTAMK-AWEZNQCLSA-N -1 3 289.762 3.659 50 10 CHCAHM COc1ccc(NCc2cc(Cl)ccc2[O-])c(OC)c1 ZINC000019903438 567879551 /nfs/dbraw/zinc/87/95/51/567879551.db2.gz DRFHHGZNRZRNJO-UHFFFAOYSA-N -1 3 293.750 3.675 50 10 CHCAHM Cc1cc([C@@H]2CCCN2Cc2cc(Cl)ccc2[O-])on1 ZINC000035511227 172242121 /nfs/dbraw/zinc/24/21/21/172242121.db2.gz SMZXJQKUWOGQKP-ZDUSSCGKSA-N -1 3 292.766 3.679 50 10 CHCAHM [O-]c1ccc(Cl)cc1CNc1ccc(F)cc1F ZINC000019952217 567880161 /nfs/dbraw/zinc/88/01/61/567880161.db2.gz QOTRTPIWLWEWOD-UHFFFAOYSA-N -1 3 269.678 3.936 50 10 CHCAHM CN(C)c1ccc(NCc2cc(Cl)ccc2[O-])cc1 ZINC000057611237 567895192 /nfs/dbraw/zinc/89/51/92/567895192.db2.gz WYQGZAULGFFJBF-UHFFFAOYSA-N -1 3 276.767 3.724 50 10 CHCAHM [O-]c1ccc(Cl)cc1C1=NN[C@H](c2ccc(F)cc2)C1 ZINC000000462468 1119626529 /nfs/dbraw/zinc/62/65/29/1119626529.db2.gz LQSSGTMKIGLQNN-ZDUSSCGKSA-N -1 3 290.725 3.623 50 10 CHCAHM [O-]c1ccc(Cl)cc1CNCc1ccccc1Cl ZINC000019908290 567879590 /nfs/dbraw/zinc/87/95/90/567879590.db2.gz WYSAXJGRHBBFIA-UHFFFAOYSA-N -1 3 282.170 3.989 50 10 CHCAHM CC(=O)Nc1ccc(NCc2cc(Cl)ccc2[O-])cc1 ZINC000019885891 567879482 /nfs/dbraw/zinc/87/94/82/567879482.db2.gz REYDWIWBNAHRIB-UHFFFAOYSA-N -1 3 290.750 3.616 50 10 CHCAHM [O-]c1ccccc1[C@H]1CC(c2ccc3ccccc3c2)=NN1 ZINC000028467442 567883930 /nfs/dbraw/zinc/88/39/30/567883930.db2.gz NULOPSFCJXDVQV-GOSISDBHSA-N -1 3 288.350 3.984 50 10 CHCAHM [O-]c1ccc(Cl)cc1CNc1ccc(F)cc1 ZINC000019942311 567880063 /nfs/dbraw/zinc/88/00/63/567880063.db2.gz BQJXUWHLSZVTFJ-UHFFFAOYSA-N -1 3 251.688 3.797 50 10 CHCAHM O=[N+]([O-])c1cccc(NCc2cc(Cl)ccc2[O-])c1 ZINC000002565425 567055879 /nfs/dbraw/zinc/05/58/79/567055879.db2.gz NBWQBIPSCACWKH-UHFFFAOYSA-N -1 3 278.695 3.566 50 10 CHCAHM [O-]c1ccccc1C1=NN[C@H](c2cc3ccccc3o2)C1 ZINC000032690871 567864633 /nfs/dbraw/zinc/86/46/33/567864633.db2.gz XVLBXRLYTKDDIO-AWEZNQCLSA-N -1 3 278.311 3.577 50 10 CHCAHM [O-]c1ccccc1C1=NN[C@@H](c2cc3ccccc3o2)C1 ZINC000032690870 567864708 /nfs/dbraw/zinc/86/47/08/567864708.db2.gz XVLBXRLYTKDDIO-CQSZACIVSA-N -1 3 278.311 3.577 50 10 CHCAHM [O-]c1c(Cl)cc(Cl)cc1CN1CCCCC1 ZINC000031969707 570310593 /nfs/dbraw/zinc/31/05/93/570310593.db2.gz QBBRFUFZUZSXIO-UHFFFAOYSA-N -1 3 260.164 3.685 50 10 CHCAHM CCC(=O)N[C@@H](c1ccco1)c1c([O-])ccc2ccccc21 ZINC000000264544 567823261 /nfs/dbraw/zinc/82/32/61/567823261.db2.gz IJTLVJNWXUXIMN-SFHVURJKSA-N -1 3 295.338 3.754 50 10 CHCAHM c1nnc([N-]c2c3ccccc3nc3ccccc32)s1 ZINC000004151277 567855806 /nfs/dbraw/zinc/85/58/06/567855806.db2.gz BXPSRTMMZJWLBI-UHFFFAOYSA-N -1 3 278.340 3.983 50 10 CHCAHM [O-]c1ccc(Cl)cc1C1=NN[C@H](c2ccccc2F)C1 ZINC000000534940 570287099 /nfs/dbraw/zinc/28/70/99/570287099.db2.gz RUCSPLNZEQHLMO-ZDUSSCGKSA-N -1 3 290.725 3.623 50 10 CHCAHM [O-]c1ccc(Cl)cc1CNc1cccc(F)c1 ZINC000004989509 170050284 /nfs/dbraw/zinc/05/02/84/170050284.db2.gz REHKNHQIBAXBGG-UHFFFAOYSA-N -1 3 251.688 3.797 50 10 CHCAHM [O-]c1ccc2ccccc2c1CNc1nccs1 ZINC000000466174 567831753 /nfs/dbraw/zinc/83/17/53/567831753.db2.gz LNXJACSXYDLOFQ-UHFFFAOYSA-N -1 3 256.330 3.614 50 10 CHCAHM [O-]c1ccc(Cl)cc1CNc1ccccc1F ZINC000019944565 567880047 /nfs/dbraw/zinc/88/00/47/567880047.db2.gz VHUIGKZTRNWNPK-UHFFFAOYSA-N -1 3 251.688 3.797 50 10 CHCAHM [O-]c1ccc(Cl)cc1C1=NN[C@@H](c2ccc(F)cc2)C1 ZINC000000462466 1119626450 /nfs/dbraw/zinc/62/64/50/1119626450.db2.gz LQSSGTMKIGLQNN-CYBMUJFWSA-N -1 3 290.725 3.623 50 10 CHCAHM CC(=O)N[C@@H](c1ccccc1)c1c([O-])ccc2ccccc21 ZINC000003958714 567854665 /nfs/dbraw/zinc/85/46/65/567854665.db2.gz BVRHZDYUBJFXJS-IBGZPJMESA-N -1 3 291.350 3.771 50 10 CHCAHM C[C@@H]1CCCN(Cc2cc(Cl)cc(Cl)c2[O-])C1 ZINC000019634967 567878214 /nfs/dbraw/zinc/87/82/14/567878214.db2.gz RISPVDIVGKGSIN-SECBINFHSA-N -1 3 274.191 3.931 50 10 CHCAHM Cc1ccc(C2=NC(=O)/C(=C/c3ccccc3[O-])S2)cc1 ZINC000000248254 169586770 /nfs/dbraw/zinc/58/67/70/169586770.db2.gz LYNJBZMQDVNNFN-GDNBJRDFSA-N -1 3 295.363 3.762 50 10 CHCAHM Cc1ccc(C2=NC(=O)/C(=C/c3ccc([O-])cc3)S2)cc1 ZINC000005008882 170054875 /nfs/dbraw/zinc/05/48/75/170054875.db2.gz AFITUONLJCEZNL-GDNBJRDFSA-N -1 3 295.363 3.762 50 10 CHCAHM CC(=O)c1cc(Cl)cc(CN2CCCCCC2)c1[O-] ZINC000037322648 260159955 /nfs/dbraw/zinc/15/99/55/260159955.db2.gz BBPGGFNVZHHTMP-UHFFFAOYSA-N -1 3 281.783 3.624 50 10 CHCAHM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1cccc(C)c1 ZINC000005006106 170054050 /nfs/dbraw/zinc/05/40/50/170054050.db2.gz WOHQVBFQALSURB-SFQUDFHCSA-N -1 3 291.354 3.714 50 10 CHCAHM Cc1cc([C@@H]2CCCN2Cc2cc(Cl)ccc2[O-])no1 ZINC000021720095 171321045 /nfs/dbraw/zinc/32/10/45/171321045.db2.gz SAUXPJFOICXQME-AWEZNQCLSA-N -1 3 292.766 3.679 50 10 CHCAHM O=C(c1coc2ccc([O-])c(CN3CCCCC3)c12)C1CC1 ZINC000004350529 567857063 /nfs/dbraw/zinc/85/70/63/567857063.db2.gz XHYCLOCRRNDNIM-UHFFFAOYSA-N -1 3 299.370 3.717 50 10 CHCAHM [O-]c1ccc(Cl)cc1[C@@H]1CC(c2ccc(F)cc2)=NN1 ZINC000020390533 171179388 /nfs/dbraw/zinc/17/93/88/171179388.db2.gz QDTKTHHQYHIFJL-AWEZNQCLSA-N -1 3 290.725 3.623 50 10 CHCAHM [O-]c1ccc(F)cc1C1=NN[C@@H](c2ccccc2Cl)C1 ZINC000000462797 567831681 /nfs/dbraw/zinc/83/16/81/567831681.db2.gz IAYURWDCOHOUAQ-CYBMUJFWSA-N -1 3 290.725 3.623 50 10 CHCAHM [O-]c1ccc(F)cc1C1=NN[C@@H](c2ccc(Cl)cc2)C1 ZINC000000502293 567940740 /nfs/dbraw/zinc/94/07/40/567940740.db2.gz DKNYGBZIPJELHT-CYBMUJFWSA-N -1 3 290.725 3.623 50 10 CHCAHM [O-]c1ccc(Cl)cc1[C@H]1CC(c2ccc(F)cc2)=NN1 ZINC000020390540 171179489 /nfs/dbraw/zinc/17/94/89/171179489.db2.gz QDTKTHHQYHIFJL-CQSZACIVSA-N -1 3 290.725 3.623 50 10 CHCAHM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1cccc(C)c1 ZINC000100503381 567913406 /nfs/dbraw/zinc/91/34/06/567913406.db2.gz WOHQVBFQALSURB-ATVHPVEESA-N -1 3 291.354 3.714 50 10 CHCAHM Cc1ccc(C2=NC(C)(C)N[C@@H](c3ccccc3[O-])C2)cc1 ZINC000004729709 170007184 /nfs/dbraw/zinc/00/71/84/170007184.db2.gz CVUDKDYDXRFYAB-QGZVFWFLSA-N -1 3 294.398 3.960 50 10 CHCAHM Cc1cc([C@H]2CCCN2Cc2cc(Cl)ccc2[O-])no1 ZINC000021720097 171320801 /nfs/dbraw/zinc/32/08/01/171320801.db2.gz SAUXPJFOICXQME-CQSZACIVSA-N -1 3 292.766 3.679 50 10 CHCAHM [O-]c1c(C2=NN[C@@H](c3ccccc3)C2)ccc2ccccc21 ZINC000000120740 567818768 /nfs/dbraw/zinc/81/87/68/567818768.db2.gz HEUUZURKTYOCHE-QGZVFWFLSA-N -1 3 288.350 3.984 50 10 CHCAHM [O-]c1ccc(Cl)cc1CNc1cc(F)ccc1F ZINC000000135847 567819663 /nfs/dbraw/zinc/81/96/63/567819663.db2.gz BXJBZLAEZGLKOV-UHFFFAOYSA-N -1 3 269.678 3.936 50 10 CHCAHM [O-]c1ccc(Cl)cc1CNCc1cc(F)cc(F)c1 ZINC000040477043 174282631 /nfs/dbraw/zinc/28/26/31/174282631.db2.gz UYVLUCNNMAKCSB-UHFFFAOYSA-N -1 3 283.705 3.614 50 10 CHCAHM [O-]c1ccc(Br)cc1CNc1ccc(F)cc1 ZINC000000079129 326789394 /nfs/dbraw/zinc/78/93/94/326789394.db2.gz URTHHJMPBVKWJU-UHFFFAOYSA-N -1 3 296.139 3.906 50 10 CHCAHM [O-]c1ccc(Cl)cc1CNCc1ccc(F)cc1F ZINC000040477042 174282933 /nfs/dbraw/zinc/28/29/33/174282933.db2.gz ODPXXSAAYTUDBQ-UHFFFAOYSA-N -1 3 283.705 3.614 50 10 CHCAHM [O-]c1ccc(Cl)cc1CNc1nc2ccccc2[nH]1 ZINC000000285494 567926225 /nfs/dbraw/zinc/92/62/25/567926225.db2.gz CICSCGMRUIMBNF-UHFFFAOYSA-N -1 3 273.723 3.534 50 10 CHCAHM CC1(C)Oc2ccccc2[C@H]2CC(c3ccccc3[O-])=NN21 ZINC000006721848 170232492 /nfs/dbraw/zinc/23/24/92/170232492.db2.gz ZBJCCECOXSLGED-OAHLLOKOSA-N -1 3 294.354 3.672 50 10 CHCAHM [O-]c1ccc(Cl)cc1C1=NN[C@@H](c2ccccc2F)C1 ZINC000000534939 570287107 /nfs/dbraw/zinc/28/71/07/570287107.db2.gz RUCSPLNZEQHLMO-CYBMUJFWSA-N -1 3 290.725 3.623 50 10 CHCAHM