smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]1CCCC[N@H+]1Cc1cc(Cl)c2cccnc2c1[O-] ZINC000021486902 171304634 /nfs/dbraw/zinc/30/46/34/171304634.db2.gz JYYGLOIYBKYPCE-LLVKDONJSA-N 0 1 290.794 3.968 50 10 CHCAMN [O-]c1cccc(Cl)c1C[NH2+][C@@H]1CCOc2ccccc21 ZINC000083551456 566862666 /nfs/dbraw/zinc/86/26/66/566862666.db2.gz WCRKEJVMLXTAMK-CQSZACIVSA-N 0 1 289.762 3.659 50 10 CHCAMN [O-]c1c2ccccc2ccc1[C@H]1[NH2+]CCc2ccccc21 ZINC000032099094 567885424 /nfs/dbraw/zinc/88/54/24/567885424.db2.gz HDAWKBGPOULHDO-SFHVURJKSA-N 0 1 275.351 3.781 50 10 CHCAMN Cn1c(-c2ccc(F)cc2)cnc1NCc1ccccc1O ZINC000004678655 567901394 /nfs/dbraw/zinc/90/13/94/567901394.db2.gz ITOVGCMTYCOBMM-UHFFFAOYSA-N 0 1 297.333 3.544 50 10 CHCAMN Cc1nc(Nc2ccc(N)cc2)cc(NC2CCCCC2)n1 ZINC000206579914 567931888 /nfs/dbraw/zinc/93/18/88/567931888.db2.gz VYOQPGOYFNJPGE-UHFFFAOYSA-N 0 1 297.406 3.855 50 10 CHCAMN C[N@H+](Cc1c(O)ccc2ccncc21)CC1CCCC1 ZINC000049516207 567946894 /nfs/dbraw/zinc/94/68/94/567946894.db2.gz ORXVKIBRSDDITD-UHFFFAOYSA-N 0 1 270.376 3.562 50 10 CHCAMN C[N@@H+](Cc1c([O-])ccc2ccncc21)CC1CCCC1 ZINC000049516207 567946895 /nfs/dbraw/zinc/94/68/95/567946895.db2.gz ORXVKIBRSDDITD-UHFFFAOYSA-N 0 1 270.376 3.562 50 10 CHCAMN C[N@H+](Cc1c([O-])ccc2ccncc21)CC1CCCC1 ZINC000049516207 567946896 /nfs/dbraw/zinc/94/68/96/567946896.db2.gz ORXVKIBRSDDITD-UHFFFAOYSA-N 0 1 270.376 3.562 50 10 CHCAMN CCc1ccc(C[NH2+]Cc2cc(Cl)ccc2[O-])cc1 ZINC000040477032 174282958 /nfs/dbraw/zinc/28/29/58/174282958.db2.gz WYZMCOKATRQIPJ-UHFFFAOYSA-N 0 1 275.779 3.898 50 10 CHCAMN O=C1C=CC(=[NH+][N-]c2nnc(-c3cccnc3)s2)C=C1 ZINC000004474616 570221895 /nfs/dbraw/zinc/22/18/95/570221895.db2.gz BDOVLVHQZRHUEE-BMRADRMJSA-N 0 1 283.316 3.721 50 10 CHCAMN C[N@H+](Cc1ccc(F)cc1)Cc1c([O-])ccc2ccncc21 ZINC000032888168 1121024952 /nfs/dbraw/zinc/02/49/52/1121024952.db2.gz RDLXDVYYKJGRBH-UHFFFAOYSA-N 0 1 296.345 3.712 50 10 CHCAMN C[N@@H+](Cc1ccc(F)cc1)Cc1c([O-])ccc2ccncc21 ZINC000032888168 1121024961 /nfs/dbraw/zinc/02/49/61/1121024961.db2.gz RDLXDVYYKJGRBH-UHFFFAOYSA-N 0 1 296.345 3.712 50 10 CHCAMN CC[C@H]1CCCC[N@H+]1Cc1cc(-c2ncccn2)ccc1[O-] ZINC000012129644 567862209 /nfs/dbraw/zinc/86/22/09/567862209.db2.gz PHKWUANYTGHSCK-INIZCTEOSA-N 0 1 297.402 3.614 50 10 CHCAMN c1coc(CNCc2ccc(N3CCCCC3)cc2)c1 ZINC000020083974 1120585519 /nfs/dbraw/zinc/58/55/19/1120585519.db2.gz PJLILYQTWWULFI-UHFFFAOYSA-N 0 1 270.376 3.560 50 10 CHCAMN COc1ccc2ccc([O-])c(C[NH+]3CCCCCC3)c2c1 ZINC000006590620 170216891 /nfs/dbraw/zinc/21/68/91/170216891.db2.gz AMECTADOOOQFHY-UHFFFAOYSA-N 0 1 285.387 3.930 50 10 CHCAMN C[C@H]1CCCC[N@H+]1Cc1cc(Cl)c2cccnc2c1[O-] ZINC000021486903 171304443 /nfs/dbraw/zinc/30/44/43/171304443.db2.gz JYYGLOIYBKYPCE-NSHDSACASA-N 0 1 290.794 3.968 50 10 CHCAMN Cc1cc([C@H]2CCCN2Cc2cc(Cl)ccc2O)on1 ZINC000035511228 172242173 /nfs/dbraw/zinc/24/21/73/172242173.db2.gz SMZXJQKUWOGQKP-CYBMUJFWSA-N 0 1 292.766 3.679 50 10 CHCAMN C[C@@H]1CCCC[N@@H+]1Cc1c([O-])ccc2ccccc21 ZINC000000278755 567823781 /nfs/dbraw/zinc/82/37/81/567823781.db2.gz ATMYDQFRTXWKCF-CYBMUJFWSA-N 0 1 255.361 3.920 50 10 CHCAMN C[C@@H]1CCCC[N@H+]1Cc1c([O-])ccc2ccccc21 ZINC000000278755 567823782 /nfs/dbraw/zinc/82/37/82/567823782.db2.gz ATMYDQFRTXWKCF-CYBMUJFWSA-N 0 1 255.361 3.920 50 10 CHCAMN [O-]c1ccccc1C[N@H+](CCc1ccncc1)C1CCCC1 ZINC000095395084 567128867 /nfs/dbraw/zinc/12/88/67/567128867.db2.gz HJOAKECDULACAF-UHFFFAOYSA-N 0 1 296.414 3.775 50 10 CHCAMN [O-]c1ccccc1C[N@@H+](CCc1ccncc1)C1CCCC1 ZINC000095395084 567128871 /nfs/dbraw/zinc/12/88/71/567128871.db2.gz HJOAKECDULACAF-UHFFFAOYSA-N 0 1 296.414 3.775 50 10 CHCAMN [O-]c1ccc(Cl)cc1C[NH+]1CCCCCCC1 ZINC000000229969 169581487 /nfs/dbraw/zinc/58/14/87/169581487.db2.gz RGFULYNQPPSHHL-UHFFFAOYSA-N 0 1 253.773 3.812 50 10 CHCAMN Oc1ccccc1CN(Cc1cc[nH]c1)Cc1ccco1 ZINC000095430309 567134856 /nfs/dbraw/zinc/13/48/56/567134856.db2.gz LMVSPUJKZSIMQR-UHFFFAOYSA-N 0 1 282.343 3.516 50 10 CHCAMN C[NH+](C)Cc1c2cc(Cc3ccccc3)oc2ccc1[O-] ZINC000000287004 567823872 /nfs/dbraw/zinc/82/38/72/567823872.db2.gz IIHQWGVGNVVDIB-UHFFFAOYSA-N 0 1 281.355 3.791 50 10 CHCAMN C[C@@H](Nc1ccc2c(c1)CN(C)C2)c1cc(F)ccc1O ZINC000095939161 185035181 /nfs/dbraw/zinc/03/51/81/185035181.db2.gz DFGHBSOYBDBDAT-LLVKDONJSA-N 0 1 286.350 3.650 50 10 CHCAMN CCOc1ccc(C[NH2+]Cc2cc(Cl)ccc2[O-])cc1 ZINC000040477034 174282751 /nfs/dbraw/zinc/28/27/51/174282751.db2.gz YWZNYLFHODVQLK-UHFFFAOYSA-N 0 1 291.778 3.734 50 10 CHCAMN Cn1c(-c2ccccc2)cc2c1ccc([O-])c2C[NH+](C)C ZINC000075283974 566940387 /nfs/dbraw/zinc/94/03/87/566940387.db2.gz VKUXSQLIUVMCFE-UHFFFAOYSA-N 0 1 280.371 3.613 50 10 CHCAMN Oc1c(Cl)cc(Cl)cc1CNc1ccccn1 ZINC000018117090 567876468 /nfs/dbraw/zinc/87/64/68/567876468.db2.gz OVNBKDROKHKFFR-UHFFFAOYSA-N 0 1 269.131 3.706 50 10 CHCAMN O=C1C=CC(=NNc2n[nH]c(-c3ccc(F)cc3)n2)C=C1 ZINC000102417944 1119663723 /nfs/dbraw/zinc/66/37/23/1119663723.db2.gz DBQSESGEUQIHQL-HTXNQAPBSA-N 0 1 283.266 3.732 50 10 CHCAMN [O-]c1ccc(Cl)cc1C[NH2+][C@H]1CCc2ccccc21 ZINC000020129862 171019055 /nfs/dbraw/zinc/01/90/55/171019055.db2.gz XUKFJKXITKLTIX-HNNXBMFYSA-N 0 1 273.763 3.823 50 10 CHCAMN [O-]c1cccc(Cl)c1C[NH2+][C@H]1CCOc2ccccc21 ZINC000083551458 566863043 /nfs/dbraw/zinc/86/30/43/566863043.db2.gz WCRKEJVMLXTAMK-AWEZNQCLSA-N 0 1 289.762 3.659 50 10 CHCAMN Cc1ccccc1C[NH2+]Cc1cc(Cl)ccc1[O-] ZINC000037718891 570234164 /nfs/dbraw/zinc/23/41/64/570234164.db2.gz ONFSYVZQZVSKEY-UHFFFAOYSA-N 0 1 261.752 3.644 50 10 CHCAMN FC(F)(F)c1cc(-c2ccc(-n3cccc3)cc2)[nH]n1 ZINC000000136319 567819841 /nfs/dbraw/zinc/81/98/41/567819841.db2.gz SYVPNPZKMHLGOE-UHFFFAOYSA-N 0 1 277.249 3.886 50 10 CHCAMN CC[C@@H]1CCCC[N@H+]1Cc1cc(-c2ncccn2)ccc1[O-] ZINC000012129637 567862218 /nfs/dbraw/zinc/86/22/18/567862218.db2.gz PHKWUANYTGHSCK-MRXNPFEDSA-N 0 1 297.402 3.614 50 10 CHCAMN Cc1cc([C@@H]2CCCN2Cc2cc(Cl)ccc2O)on1 ZINC000035511227 172242119 /nfs/dbraw/zinc/24/21/19/172242119.db2.gz SMZXJQKUWOGQKP-ZDUSSCGKSA-N 0 1 292.766 3.679 50 10 CHCAMN [O-]c1ccc2ccncc2c1C[N@@H+]1CCc2sccc2C1 ZINC000014163800 567868290 /nfs/dbraw/zinc/86/82/90/567868290.db2.gz OZFXJYLHRUNDOZ-UHFFFAOYSA-N 0 1 296.395 3.560 50 10 CHCAMN [O-]c1ccc2ccncc2c1C[N@H+]1CCc2sccc2C1 ZINC000014163800 567868291 /nfs/dbraw/zinc/86/82/91/567868291.db2.gz OZFXJYLHRUNDOZ-UHFFFAOYSA-N 0 1 296.395 3.560 50 10 CHCAMN CCC[N@H+](Cc1cc(Cl)ccc1[O-])CC1CC1 ZINC000000218875 567887430 /nfs/dbraw/zinc/88/74/30/567887430.db2.gz NBXOPMSVGPSIMV-UHFFFAOYSA-N 0 1 253.773 3.668 50 10 CHCAMN COc1ccc([C@H](C)[NH2+]Cc2cc(Cl)ccc2[O-])cc1 ZINC000040477056 174282636 /nfs/dbraw/zinc/28/26/36/174282636.db2.gz VLRZSQMWFMECCZ-NSHDSACASA-N 0 1 291.778 3.905 50 10 CHCAMN [O-]c1ccc(Br)cc1C[NH+]1CCCCCCC1 ZINC000000217080 567822304 /nfs/dbraw/zinc/82/23/04/567822304.db2.gz DOOQVUHLAZLHPI-UHFFFAOYSA-N 0 1 298.224 3.921 50 10 CHCAMN COc1ccc(-c2nc(NN=C3C=CC(=O)C=C3)n[nH]2)cc1 ZINC000013125102 567865107 /nfs/dbraw/zinc/86/51/07/567865107.db2.gz QXOSWWINRFHISZ-HTXNQAPBSA-N 0 1 295.302 3.601 50 10 CHCAMN [O-]c1ccc2ccccc2c1C[NH+]1CCCCCC1 ZINC000000044069 567935592 /nfs/dbraw/zinc/93/55/92/567935592.db2.gz SATCUIIDAFFSNF-UHFFFAOYSA-N 0 1 255.361 3.921 50 10 CHCAMN [O-]c1ccc(Cl)cc1C[NH2+]Cc1ccccc1Cl ZINC000019908290 567879588 /nfs/dbraw/zinc/87/95/88/567879588.db2.gz WYSAXJGRHBBFIA-UHFFFAOYSA-N 0 1 282.170 3.989 50 10 CHCAMN [O-]c1ccc(Cl)cc1C[NH2+]Cc1ccc(Cl)cc1 ZINC000020209794 171072803 /nfs/dbraw/zinc/07/28/03/171072803.db2.gz QGKHVYMOZXHPKW-UHFFFAOYSA-N 0 1 282.170 3.989 50 10 CHCAMN C[C@H]1CCCC[N@@H+]1Cc1c([O-])ccc2ccccc21 ZINC000000278754 567823620 /nfs/dbraw/zinc/82/36/20/567823620.db2.gz ATMYDQFRTXWKCF-ZDUSSCGKSA-N 0 1 255.361 3.920 50 10 CHCAMN C[C@H]1CCCC[N@H+]1Cc1c([O-])ccc2ccccc21 ZINC000000278754 567823621 /nfs/dbraw/zinc/82/36/21/567823621.db2.gz ATMYDQFRTXWKCF-ZDUSSCGKSA-N 0 1 255.361 3.920 50 10 CHCAMN COc1cccc2c([O-])c(C[NH+]3CCCCC3)ccc12 ZINC000013682086 567867098 /nfs/dbraw/zinc/86/70/98/567867098.db2.gz HKNXMWUDFPCRBF-UHFFFAOYSA-N 0 1 271.360 3.540 50 10 CHCAMN [O-]c1c2ccccc2ccc1[C@@H]1[NH2+]CCc2ccccc21 ZINC000032099093 567885674 /nfs/dbraw/zinc/88/56/74/567885674.db2.gz HDAWKBGPOULHDO-GOSISDBHSA-N 0 1 275.351 3.781 50 10 CHCAMN [O-]c1ccc(-c2cccnc2)cc1C[NH2+]C1CCCCC1 ZINC000012134984 567862280 /nfs/dbraw/zinc/86/22/80/567862280.db2.gz BOTRWXBDOOETKK-UHFFFAOYSA-N 0 1 282.387 3.877 50 10 CHCAMN CC1=NN(c2ccccc2)C(=S)C1C=Nc1ccccn1 ZINC000100098840 1117918801 /nfs/dbraw/zinc/91/88/01/1117918801.db2.gz ZZVOWIIIFAYFOJ-SDNWHVSQSA-N 0 1 294.383 3.601 50 10 CHCAMN [O-]c1ccc(Cl)cc1C[NH2+]CCCOC1CCCCC1 ZINC000021511624 171310611 /nfs/dbraw/zinc/31/06/11/171310611.db2.gz WUQRSKMOISYUOO-UHFFFAOYSA-N 0 1 297.826 3.875 50 10 CHCAMN Cc1ccsc1CN(Cc1ccc(O)c(O)c1)C1CC1 ZINC000067447033 567884540 /nfs/dbraw/zinc/88/45/40/567884540.db2.gz QFYPXJMTMMCUKW-UHFFFAOYSA-N 0 1 289.400 3.632 50 10 CHCAMN CN(C)c1ccc(CNCc2ccccc2Cl)cc1 ZINC000005065081 170063064 /nfs/dbraw/zinc/06/30/64/170063064.db2.gz VLVRTTAERNOGFQ-UHFFFAOYSA-N 0 1 274.795 3.696 50 10 CHCAMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccccc1F ZINC000012377730 567863100 /nfs/dbraw/zinc/86/31/00/567863100.db2.gz LRXQTUCPXZOKEY-KAMYIIQDSA-N 0 1 295.317 3.544 50 10 CHCAMN Cc1ccc2nc(-c3ccc(N(C)C)cc3)[nH]c2c1 ZINC000000553312 567942960 /nfs/dbraw/zinc/94/29/60/567942960.db2.gz DCBQWCSRVVGWAN-UHFFFAOYSA-N 0 1 251.333 3.604 50 10 CHCAMN Cc1nc2ccccc2nc1C1Sc2ncccc2C1=O ZINC000024927010 570228301 /nfs/dbraw/zinc/22/83/01/570228301.db2.gz WMYHGSRSXBCHPU-UHFFFAOYSA-N 0 1 293.351 3.921 50 10 CHCAMN [O-]c1ccc(Cl)cc1C[NH2+][C@@H]1CCc2ccccc21 ZINC000020129861 171018788 /nfs/dbraw/zinc/01/87/88/171018788.db2.gz XUKFJKXITKLTIX-OAHLLOKOSA-N 0 1 273.763 3.823 50 10 CHCAMN [O-]c1ccc(Cl)cc1C[NH2+]Cc1cccc(Cl)c1 ZINC000040477044 174282916 /nfs/dbraw/zinc/28/29/16/174282916.db2.gz GFYYYFAFDRTOKG-UHFFFAOYSA-N 0 1 282.170 3.989 50 10 CHCAMN Cc1nc2cc(NCc3ccc(N(C)C)cc3)ccc2n1C ZINC000000170079 567924472 /nfs/dbraw/zinc/92/44/72/567924472.db2.gz KXGOMZSMLSLZSM-UHFFFAOYSA-N 0 1 294.402 3.560 50 10 CHCAMN Oc1c(Cl)cc(Cl)cc1CNc1nccs1 ZINC000000553729 570287724 /nfs/dbraw/zinc/28/77/24/570287724.db2.gz LYSNWLOLBOCKMM-UHFFFAOYSA-N 0 1 275.160 3.768 50 10 CHCAMN C[C@@H]([NH2+]Cc1ccccc1)c1cc(Cl)ccc1[O-] ZINC000004182900 567855869 /nfs/dbraw/zinc/85/58/69/567855869.db2.gz WRZDLRLFAQCKBJ-LLVKDONJSA-N 0 1 261.752 3.896 50 10 CHCAMN C[C@H]([NH2+]Cc1cc(Cl)ccc1[O-])c1ccccc1 ZINC000019878490 567879501 /nfs/dbraw/zinc/87/95/01/567879501.db2.gz WDUJPVMFWHEUPC-NSHDSACASA-N 0 1 261.752 3.896 50 10 CHCAMN C[C@@H]([NH2+]Cc1cc(Cl)ccc1[O-])c1ccccc1 ZINC000019878488 567879602 /nfs/dbraw/zinc/87/96/02/567879602.db2.gz WDUJPVMFWHEUPC-LLVKDONJSA-N 0 1 261.752 3.896 50 10 CHCAMN C[C@H](Nc1ccc2c(c1)CN(C)C2)c1cc(F)ccc1O ZINC000095939160 185035248 /nfs/dbraw/zinc/03/52/48/185035248.db2.gz DFGHBSOYBDBDAT-NSHDSACASA-N 0 1 286.350 3.650 50 10 CHCAMN [O-]c1ccc(Cl)cc1C[NH2+]Cc1cc(F)cc(F)c1 ZINC000040477043 174282629 /nfs/dbraw/zinc/28/26/29/174282629.db2.gz UYVLUCNNMAKCSB-UHFFFAOYSA-N 0 1 283.705 3.614 50 10 CHCAMN COc1ccc([C@@H](C)[NH2+]Cc2cc(Cl)ccc2[O-])cc1 ZINC000040477058 174283075 /nfs/dbraw/zinc/28/30/75/174283075.db2.gz VLRZSQMWFMECCZ-LLVKDONJSA-N 0 1 291.778 3.905 50 10 CHCAMN C[C@H]([NH2+]Cc1ccccc1)c1cc(Cl)ccc1[O-] ZINC000004182899 169941632 /nfs/dbraw/zinc/94/16/32/169941632.db2.gz WRZDLRLFAQCKBJ-NSHDSACASA-N 0 1 261.752 3.896 50 10 CHCAMN [O-]c1ccc(Cl)cc1C[NH2+]Cc1ccc(F)cc1F ZINC000040477042 174282932 /nfs/dbraw/zinc/28/29/32/174282932.db2.gz ODPXXSAAYTUDBQ-UHFFFAOYSA-N 0 1 283.705 3.614 50 10 CHCAMN CC1CC[NH+](Cc2c([O-])ccc3ccccc32)CC1 ZINC000000210923 567935598 /nfs/dbraw/zinc/93/55/98/567935598.db2.gz LFRISHBOHIWJNJ-UHFFFAOYSA-N 0 1 255.361 3.777 50 10 CHCAMN CC(C)(C)OC(=O)NCc1cc(Cl)cc(Cl)c1O ZINC000095616346 185016297 /nfs/dbraw/zinc/01/62/97/185016297.db2.gz YQARRNHMSFYCOQ-UHFFFAOYSA-N 0 1 292.162 3.724 50 10 CHCAMN CN(C)c1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1 ZINC000021005474 171284971 /nfs/dbraw/zinc/28/49/71/171284971.db2.gz SBZBJIZOURDIBQ-UHFFFAOYSA-N 0 1 271.751 3.949 50 10 CHCAMN