smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[N@H+](CC(=O)OC)Cc1cc(Cl)cc(C)c1O ZINC000271728747 373201811 /nfs/dbraw/zinc/20/18/11/373201811.db2.gz MKYBSTWFXRASBC-UHFFFAOYSA-N -1 2 271.744 2.349 20 10 CECDLM CC(=O)NC[C@H]1CCC[N@H+](Cc2cccc(Cl)c2O)C1 ZINC000183379412 395255403 /nfs/dbraw/zinc/25/54/03/395255403.db2.gz GOVINMVGHUJOMD-GFCCVEGCSA-N -1 2 296.798 2.394 20 10 CECDLM C[C@@H]1CCC[N@H+](Cc2c(O)cc(F)cc2F)[C@@H]1CO ZINC001140582630 803177705 /nfs/dbraw/zinc/17/77/05/803177705.db2.gz KYJZTGISGSSQKK-NOZJJQNGSA-N -1 2 271.307 2.263 20 10 CECDLM CCOC(=O)C[N@H+](CC)Cc1cc(Cl)ccc1O ZINC000092399540 628282136 /nfs/dbraw/zinc/28/21/36/628282136.db2.gz MASFAZHLLQHYFV-UHFFFAOYSA-N -1 2 271.744 2.431 20 10 CECDLM CC[N@H+](Cc1cc(Cl)c(O)cc1O)[C@@H](C)C(=O)OC ZINC001232265053 807240021 /nfs/dbraw/zinc/24/00/21/807240021.db2.gz OACRVTFRVWKOBN-QMMMGPOBSA-N -1 2 287.743 2.135 20 10 CECDLM C[C@@H]1COCC[N@H+](Cc2ccc(F)c(F)c2O)C1 ZINC000703558473 809663079 /nfs/dbraw/zinc/66/30/79/809663079.db2.gz YKBUIRYCSDTGDV-VIFPVBQESA-N -1 2 257.280 2.139 20 10 CECDLM C[C@@H]1C[N@H+](Cc2cccc(F)c2O)CCCC1=O ZINC001138122530 815732116 /nfs/dbraw/zinc/73/21/16/815732116.db2.gz LEQPUTUJTLHVMF-SNVBAGLBSA-N -1 2 251.301 2.332 20 10 CECDLM COC[C@H]1CC[N@@H+]1Cc1cccc(Br)c1O ZINC000816637057 633453779 /nfs/dbraw/zinc/45/37/79/633453779.db2.gz PTRVPCFBESWIKQ-SNVBAGLBSA-N -1 2 286.169 2.375 20 10 CECDLM COc1c(O)c(C[N@@H+](C)Cc2ccc[nH]2)ccc1[N+](=O)[O-] ZINC000774908413 646908157 /nfs/dbraw/zinc/90/81/57/646908157.db2.gz HGHBKTCGUMOXJB-UHFFFAOYSA-N -1 2 291.307 2.269 20 10 CECDLM OCC[N@H+](Cc1cccnc1)Cc1c(O)cccc1Cl ZINC000131796911 366089363 /nfs/dbraw/zinc/08/93/63/366089363.db2.gz OZNWJEONHDWODM-UHFFFAOYSA-N -1 2 292.766 2.435 20 10 CECDLM CC(=O)c1cc(F)cc(C[N@H+](C2CC2)C2COC2)c1O ZINC000295394131 378137060 /nfs/dbraw/zinc/13/70/60/378137060.db2.gz LLZVQLPCZDAUGW-UHFFFAOYSA-N -1 2 279.311 2.097 20 10 CECDLM C[N@@H+](CCNC(=O)OC(C)(C)C)Cc1cccc(F)c1O ZINC000296542210 378567859 /nfs/dbraw/zinc/56/78/59/378567859.db2.gz MEGARKIRJLKRBR-UHFFFAOYSA-N -1 2 298.358 2.488 20 10 CECDLM Oc1cccc(Cl)c1C[N@H+]1CCOC[C@@H]1[C@H]1CCCO1 ZINC000377709676 329026339 /nfs/dbraw/zinc/02/63/39/329026339.db2.gz ZGDGDKWTMBQIAX-UKRRQHHQSA-N -1 2 297.782 2.425 20 10 CECDLM C[N@H+](Cc1cc(F)ccc1O)[C@@H]1CC(C)(C)OC1=O ZINC000814179793 629210588 /nfs/dbraw/zinc/21/05/88/629210588.db2.gz YTQRJAPZALYETI-LLVKDONJSA-N -1 2 267.300 2.057 20 10 CECDLM CC1(O)CC[NH+](Cc2ccc(F)c(F)c2O)CC1 ZINC000876747048 650416763 /nfs/dbraw/zinc/41/67/63/650416763.db2.gz TVBOTSYSJCGEDI-UHFFFAOYSA-N -1 2 257.280 2.017 20 10 CECDLM CO[C@@H]1CC[N@H+](Cc2cc(F)cc(Cl)c2O)C1 ZINC001237798267 808258129 /nfs/dbraw/zinc/25/81/29/808258129.db2.gz CQPFJAWIILJIQO-SNVBAGLBSA-N -1 2 259.708 2.405 20 10 CECDLM Oc1c(F)cccc1C[N@H+]1CCO[C@@H]2CCC[C@H]21 ZINC000228003585 370391556 /nfs/dbraw/zinc/39/15/56/370391556.db2.gz PTEMWAWBWAPTRI-CHWSQXEVSA-N -1 2 251.301 2.285 20 10 CECDLM C[C@H]1C[N@H+](Cc2cccc(F)c2O)CCCC1=O ZINC001138122529 815731712 /nfs/dbraw/zinc/73/17/12/815731712.db2.gz LEQPUTUJTLHVMF-JTQLQIEISA-N -1 2 251.301 2.332 20 10 CECDLM COC(=O)[C@@H]1CCC[N@@H+]1Cc1cc(Cl)cc(C)c1O ZINC000179661205 368346654 /nfs/dbraw/zinc/34/66/54/368346654.db2.gz LYTAYDOFWOLUQP-LBPRGKRZSA-N -1 2 283.755 2.491 20 10 CECDLM OC[C@@H]1CCCC[N@@H+]1Cc1c(O)cc(F)cc1F ZINC001140579936 816288975 /nfs/dbraw/zinc/28/89/75/816288975.db2.gz NCKYOYLNUIINSK-JTQLQIEISA-N -1 2 257.280 2.017 20 10 CECDLM CC(=O)NC[C@@H]1CCC[N@H+](Cc2cccc(Cl)c2O)C1 ZINC000183379395 395256261 /nfs/dbraw/zinc/25/62/61/395256261.db2.gz GOVINMVGHUJOMD-LBPRGKRZSA-N -1 2 296.798 2.394 20 10 CECDLM CC(=O)c1cc(F)cc(C[N@@H+](C)Cc2c[nH]nc2C)c1O ZINC000879186552 651257031 /nfs/dbraw/zinc/25/70/31/651257031.db2.gz MBQZCQGJTJPUEN-UHFFFAOYSA-N -1 2 291.326 2.397 20 10 CECDLM COC1C[C@@H]2COC[C@H](C1)[N@@H+]2Cc1c(O)cccc1Cl ZINC001140345160 816240146 /nfs/dbraw/zinc/24/01/46/816240146.db2.gz PTLOANKNJXGVAS-FOSCPWQOSA-N -1 2 297.782 2.424 20 10 CECDLM Oc1c(F)cccc1C[N@@H+]1CCc2cnccc2C1 ZINC001138122462 815730592 /nfs/dbraw/zinc/73/05/92/815730592.db2.gz GVPSXYFACKISLB-UHFFFAOYSA-N -1 2 258.296 2.485 20 10 CECDLM CC(=O)c1cc(F)cc(C[N@@H+]2CCOC3(CCC3)C2)c1O ZINC000154210116 261089301 /nfs/dbraw/zinc/08/93/01/261089301.db2.gz GOKHSASNRHTOQR-UHFFFAOYSA-N -1 2 293.338 2.489 20 10 CECDLM Oc1cccc(Cl)c1C[N@H+]1CCOC[C@@H]1[C@@H]1CCCO1 ZINC000377709675 329026247 /nfs/dbraw/zinc/02/62/47/329026247.db2.gz ZGDGDKWTMBQIAX-HIFRSBDPSA-N -1 2 297.782 2.425 20 10 CECDLM CC1(C)CC[N@@H+](Cc2cccc(F)c2O)CC[S@@]1=O ZINC000322101101 631723053 /nfs/dbraw/zinc/72/30/53/631723053.db2.gz JFZJLATVLMETIR-IBGZPJMESA-N -1 2 285.384 2.264 20 10 CECDLM CC(=O)c1cc(F)cc(C[N@H+]2C[C@H]3CC[C@@H](C2)O3)c1O ZINC000090906622 260263738 /nfs/dbraw/zinc/26/37/38/260263738.db2.gz MDHSSOJYOLDTPN-BETUJISGSA-N -1 2 279.311 2.097 20 10 CECDLM C[C@@H]1C[C@H](O)C[N@H+](Cc2cc(Cl)cc(F)c2O)C1 ZINC000825316040 635613766 /nfs/dbraw/zinc/61/37/66/635613766.db2.gz JHAADFNKKPCWMR-KCJUWKMLSA-N -1 2 273.735 2.387 20 10 CECDLM CO[C@@H]1CCC[N@H+](Cc2c(O)cc(F)cc2F)C1 ZINC001140579982 816289240 /nfs/dbraw/zinc/28/92/40/816289240.db2.gz NCUIAKBODYFJKR-SNVBAGLBSA-N -1 2 257.280 2.281 20 10 CECDLM Cn1c(C[N@@H+](C)Cc2ccccc2O)nnc1C1CC1 ZINC000111235538 364724590 /nfs/dbraw/zinc/72/45/90/364724590.db2.gz DPMQSIJLFJFQLU-UHFFFAOYSA-N -1 2 272.352 2.030 20 10 CECDLM CC1(C)CC[N@@H+](Cc2cccc(F)c2O)CC[S@]1=O ZINC000322101099 631723481 /nfs/dbraw/zinc/72/34/81/631723481.db2.gz JFZJLATVLMETIR-LJQANCHMSA-N -1 2 285.384 2.264 20 10 CECDLM Cc1nocc1C[NH2+]Cc1ccc(F)c(F)c1O ZINC000703416381 809648854 /nfs/dbraw/zinc/64/88/54/809648854.db2.gz AXZRGFSHIKSFBH-UHFFFAOYSA-N -1 2 254.236 2.257 20 10 CECDLM CCC(=O)N1CCC[N@H+](Cc2cccc(Cl)c2O)CC1 ZINC000373224177 374299439 /nfs/dbraw/zinc/29/94/39/374299439.db2.gz PXIVSABFMCCCLR-UHFFFAOYSA-N -1 2 296.798 2.490 20 10 CECDLM C[C@@H]1COCCC[N@@H+]1Cc1ccc(F)c(F)c1O ZINC000703518015 809653956 /nfs/dbraw/zinc/65/39/56/809653956.db2.gz OIERIRVEXLUALV-SECBINFHSA-N -1 2 257.280 2.281 20 10 CECDLM C[C@@H]1CN(Cc2ccc(F)c(F)c2O)C[C@H](C)[N@H+]1C ZINC000703518818 809653993 /nfs/dbraw/zinc/65/39/93/809653993.db2.gz SIUARLPXXXWDSE-AOOOYVTPSA-N -1 2 270.323 2.195 20 10 CECDLM C[C@H]1COCC[N@H+](Cc2ccc(F)c(F)c2O)C1 ZINC000703558471 809662828 /nfs/dbraw/zinc/66/28/28/809662828.db2.gz YKBUIRYCSDTGDV-SECBINFHSA-N -1 2 257.280 2.139 20 10 CECDLM CCCc1nc(C[N@@H+](C)Cc2ccccc2O)no1 ZINC000109771163 394735548 /nfs/dbraw/zinc/73/55/48/394735548.db2.gz PISMOCAIAQDFGP-UHFFFAOYSA-N -1 2 261.325 2.360 20 10 CECDLM Oc1c(Cl)cccc1C[NH2+]Cc1nnc(C2CC2)[nH]1 ZINC000294744818 378017479 /nfs/dbraw/zinc/01/74/79/378017479.db2.gz HPLSRPGDPJFGNR-UHFFFAOYSA-N -1 2 278.743 2.331 20 10 CECDLM CC(=O)N1CCC[C@H]([N@@H+](C)Cc2c(O)cc(F)cc2F)C1 ZINC001140585931 803189038 /nfs/dbraw/zinc/18/90/38/803189038.db2.gz WMBQPMHUSUGZGB-LBPRGKRZSA-N -1 2 298.333 2.113 20 10 CECDLM CO[C@H]1CCC[N@H+](Cc2c(O)cc(F)cc2F)C1 ZINC001140579938 816288907 /nfs/dbraw/zinc/28/89/07/816288907.db2.gz NCUIAKBODYFJKR-JTQLQIEISA-N -1 2 257.280 2.281 20 10 CECDLM Oc1cccc(Cl)c1C[N@@H+]1CCO[C@@H]2CCOC[C@H]21 ZINC000366495800 373071192 /nfs/dbraw/zinc/07/11/92/373071192.db2.gz HLQVSQIXWPTQQA-TZMCWYRMSA-N -1 2 283.755 2.035 20 10 CECDLM CC[N@@H+](CC(=O)OC)Cc1cc(Cl)ccc1O ZINC000109779847 394734947 /nfs/dbraw/zinc/73/49/47/394734947.db2.gz KIQLWBHHAYDZKA-UHFFFAOYSA-N -1 2 257.717 2.041 20 10 CECDLM C[C@H]1C[N@@H+](Cc2cc(Br)ccc2O)CCO1 ZINC000132477921 394931837 /nfs/dbraw/zinc/93/18/37/394931837.db2.gz RILUYMCRAZKUSL-VIFPVBQESA-N -1 2 286.169 2.375 20 10 CECDLM C[C@@H]1CCC[N@H+](Cc2c(O)cc(F)cc2F)[C@H]1CO ZINC001140582631 803178368 /nfs/dbraw/zinc/17/83/68/803178368.db2.gz KYJZTGISGSSQKK-RNCFNFMXSA-N -1 2 271.307 2.263 20 10 CECDLM CC(=O)N1CC[N@H+](Cc2cc(Cl)c(C)cc2O)[C@@H](C)C1 ZINC000824831669 635506341 /nfs/dbraw/zinc/50/63/41/635506341.db2.gz WJHGNJQSRQKGQX-NSHDSACASA-N -1 2 296.798 2.407 20 10 CECDLM O=C1C[N@H+](Cc2cc3oc4ccccc4c3cc2O)CCN1 ZINC000915808273 640617820 /nfs/dbraw/zinc/61/78/20/640617820.db2.gz AQECYLCKTHTPQO-UHFFFAOYSA-N -1 2 296.326 2.223 20 10 CECDLM Oc1cccc(Cl)c1C[N@@H+]1CCO[C@@H]2CCOC[C@@H]21 ZINC000366495797 373070380 /nfs/dbraw/zinc/07/03/80/373070380.db2.gz HLQVSQIXWPTQQA-GXTWGEPZSA-N -1 2 283.755 2.035 20 10 CECDLM Oc1cccc(Cl)c1C[N@H+]1CCOC[C@H]1[C@H]1CCCO1 ZINC000377709674 329026432 /nfs/dbraw/zinc/02/64/32/329026432.db2.gz ZGDGDKWTMBQIAX-DZGCQCFKSA-N -1 2 297.782 2.425 20 10 CECDLM Oc1c(F)cc(F)cc1C[NH+]1CC2(C1)CCCOC2 ZINC000894975493 629777172 /nfs/dbraw/zinc/77/71/72/629777172.db2.gz APNSQCYWGQIFED-UHFFFAOYSA-N -1 2 269.291 2.283 20 10 CECDLM C[C@@H]1C[N@@H+](C)[C@@H](C)CN1Cc1c(O)cc(F)cc1F ZINC001140580831 816291019 /nfs/dbraw/zinc/29/10/19/816291019.db2.gz HQHMFOMDRDMKKL-VHSXEESVSA-N -1 2 270.323 2.195 20 10 CECDLM C[N@@H+](Cc1nc(C2CC2)no1)Cc1ccccc1O ZINC000109770364 394735258 /nfs/dbraw/zinc/73/52/58/394735258.db2.gz HBHAMRALIHTGBW-UHFFFAOYSA-N -1 2 259.309 2.285 20 10 CECDLM Cc1cc(O)c(C[N@@H+]2CCCn3nncc3C2)c(Cl)c1 ZINC000895757899 630333694 /nfs/dbraw/zinc/33/36/94/630333694.db2.gz XVZAEKZPQQUNDX-UHFFFAOYSA-N -1 2 292.770 2.351 20 10 CECDLM CCn1ccnc1C[NH2+][C@H](C)c1cc([N+](=O)[O-])ccc1O ZINC000296367505 378505714 /nfs/dbraw/zinc/50/57/14/378505714.db2.gz JBIRPRWFDWKHRL-SNVBAGLBSA-N -1 2 290.323 2.368 20 10 CECDLM Cc1cc(C[N@@H+](C)Cc2cc(F)ccc2O)no1 ZINC000179938915 368360335 /nfs/dbraw/zinc/36/03/35/368360335.db2.gz MILJNYZDINAXQL-UHFFFAOYSA-N -1 2 250.273 2.460 20 10 CECDLM Oc1cc(F)cc(F)c1C[NH+]1CCC2(CC1)OCCO2 ZINC001140580691 816291355 /nfs/dbraw/zinc/29/13/55/816291355.db2.gz CUIOEBISVUWXMD-UHFFFAOYSA-N -1 2 285.290 2.009 20 10 CECDLM COC(=O)[C@@H]1CC[N@H+](Cc2cccc(Cl)c2O)C1 ZINC000271732875 373200844 /nfs/dbraw/zinc/20/08/44/373200844.db2.gz NOQYLLBNJINMBZ-SNVBAGLBSA-N -1 2 269.728 2.041 20 10 CECDLM C[C@@H]1C[N@@H+](Cc2cc(Cl)ccc2O)CC[S@](=O)C1 ZINC000375950183 395106165 /nfs/dbraw/zinc/10/61/65/395106165.db2.gz ZWZBSUYJWDCDMM-MGNBDDOMSA-N -1 2 287.812 2.246 20 10 CECDLM Oc1c(Cl)cccc1C[NH2+]C[C@@H](O)C(F)(F)F ZINC000224554507 329244568 /nfs/dbraw/zinc/24/45/68/329244568.db2.gz LXOLDDONLULRQL-MRVPVSSYSA-N -1 2 269.650 2.058 20 10 CECDLM CC[N@H+](CCn1cccn1)Cc1c(O)cc(F)cc1F ZINC001140583599 816292523 /nfs/dbraw/zinc/29/25/23/816292523.db2.gz NASKOCBIKUVGMK-UHFFFAOYSA-N -1 2 281.306 2.389 20 10 CECDLM C[N@@H+](CC(=O)NC(C)(C)C)Cc1c(O)cccc1Cl ZINC000120681088 622804500 /nfs/dbraw/zinc/80/45/00/622804500.db2.gz WBCJUBHHMCWWID-UHFFFAOYSA-N -1 2 284.787 2.392 20 10 CECDLM CCn1ccnc1C[NH2+][C@@H](C)c1cc([N+](=O)[O-])ccc1O ZINC000296367503 378505584 /nfs/dbraw/zinc/50/55/84/378505584.db2.gz JBIRPRWFDWKHRL-JTQLQIEISA-N -1 2 290.323 2.368 20 10 CECDLM C[N@H+](Cc1cn[nH]c1)Cc1cc(F)cc(F)c1O ZINC000894028971 629095947 /nfs/dbraw/zinc/09/59/47/629095947.db2.gz WDPZMJWHJXPZNP-UHFFFAOYSA-N -1 2 253.252 2.026 20 10 CECDLM CC(=O)N1CC[N@H+](Cc2cc(Cl)c(C)cc2O)[C@H](C)C1 ZINC000824831668 635505886 /nfs/dbraw/zinc/50/58/86/635505886.db2.gz WJHGNJQSRQKGQX-LLVKDONJSA-N -1 2 296.798 2.407 20 10 CECDLM COC(=O)C[N@H+](Cc1cc(Cl)c(C)cc1O)C1CC1 ZINC000824919960 635525390 /nfs/dbraw/zinc/52/53/90/635525390.db2.gz CLTMXWPTQMNMOA-UHFFFAOYSA-N -1 2 283.755 2.491 20 10 CECDLM COCc1cc(C[N@H+](C)Cc2ccccc2O)no1 ZINC000297890208 378691021 /nfs/dbraw/zinc/69/10/21/378691021.db2.gz QYJUZUKHPZMABJ-UHFFFAOYSA-N -1 2 262.309 2.159 20 10 CECDLM CC(=O)c1cc(Cl)cc(C[N@@H+]2CC[C@@](C)(O)C2)c1O ZINC000177371170 329183589 /nfs/dbraw/zinc/18/35/89/329183589.db2.gz SQFQIBHCRJEUSL-CQSZACIVSA-N -1 2 283.755 2.205 20 10 CECDLM [O-]c1c(F)cc(Cl)cc1C[NH2+]Cc1nnc(C2CC2)[nH]1 ZINC000824602886 635461562 /nfs/dbraw/zinc/46/15/62/635461562.db2.gz FYIUPNPQHYQNJX-UHFFFAOYSA-N -1 2 296.733 2.470 20 10 CECDLM C[C@H]([NH2+]Cc1nnc(C2CC2)[nH]1)c1ccc(F)cc1O ZINC000296365748 378506752 /nfs/dbraw/zinc/50/67/52/378506752.db2.gz IYNXREODYXLYKX-QMMMGPOBSA-N -1 2 276.315 2.378 20 10 CECDLM C[C@H]1COCCC[N@@H+]1Cc1ccc(F)c(F)c1O ZINC000703518018 809653657 /nfs/dbraw/zinc/65/36/57/809653657.db2.gz OIERIRVEXLUALV-VIFPVBQESA-N -1 2 257.280 2.281 20 10 CECDLM Oc1ccc(Cl)c(F)c1CNCc1nnc(C2CC2)[nH]1 ZINC000824602890 635460937 /nfs/dbraw/zinc/46/09/37/635460937.db2.gz GBKWIRGMVYJJSU-UHFFFAOYSA-N -1 2 296.733 2.470 20 10 CECDLM C[N@H+]1CCN(Cc2ccc(F)c(F)c2O)C(C)(C)C1 ZINC000876747237 650417061 /nfs/dbraw/zinc/41/70/61/650417061.db2.gz YSHCXQFAKUXSMW-UHFFFAOYSA-N -1 2 270.323 2.196 20 10 CECDLM C[C@H]1CCC[N@H+](Cc2c(O)cc(F)cc2F)[C@@H]1CO ZINC001140582632 803177391 /nfs/dbraw/zinc/17/73/91/803177391.db2.gz KYJZTGISGSSQKK-TVQRCGJNSA-N -1 2 271.307 2.263 20 10 CECDLM C[N@H+](Cc1ncc[nH]1)Cc1cc(Cl)ccc1O ZINC000894583482 629545655 /nfs/dbraw/zinc/54/56/55/629545655.db2.gz BHPYUKLHKJIAEB-UHFFFAOYSA-N -1 2 251.717 2.401 20 10 CECDLM C[C@@H]1C(=O)N[C@@H](C)[C@@H](C)[N@@H+]1Cc1cc(Cl)ccc1O ZINC000895113768 629913928 /nfs/dbraw/zinc/91/39/28/629913928.db2.gz KDCPPPUASINNGI-IVZWLZJFSA-N -1 2 282.771 2.143 20 10 CECDLM C[C@H]([NH2+]Cc1cccc(Cl)c1O)C(=O)N1CCCC1 ZINC000135778666 334138581 /nfs/dbraw/zinc/13/85/81/334138581.db2.gz XMFBNJKUVSYTEO-JTQLQIEISA-N -1 2 282.771 2.146 20 10 CECDLM CCOC(=O)CC[N@H+](C)Cc1c(O)cc(F)cc1F ZINC001140583614 816292819 /nfs/dbraw/zinc/29/28/19/816292819.db2.gz NYRLROZZODMBTC-UHFFFAOYSA-N -1 2 273.279 2.055 20 10 CECDLM Oc1cccc(Cl)c1C[N@@H+]1CCO[C@H]2CCOC[C@@H]21 ZINC000366495798 373071433 /nfs/dbraw/zinc/07/14/33/373071433.db2.gz HLQVSQIXWPTQQA-JSGCOSHPSA-N -1 2 283.755 2.035 20 10 CECDLM Oc1cccc(Cl)c1C[N@H+]1CCOC[C@H]1[C@@H]1CCCO1 ZINC000377709677 329026191 /nfs/dbraw/zinc/02/61/91/329026191.db2.gz ZGDGDKWTMBQIAX-ZFWWWQNUSA-N -1 2 297.782 2.425 20 10 CECDLM C[N@H+](Cc1cc(F)ccc1O)[C@H]1CC(C)(C)OC1=O ZINC000814179794 629210621 /nfs/dbraw/zinc/21/06/21/629210621.db2.gz YTQRJAPZALYETI-NSHDSACASA-N -1 2 267.300 2.057 20 10 CECDLM CC(=O)c1cc(Cl)cc(C[N@H+]2C[C@H](O)C[C@@H]2C)c1O ZINC000384957723 813126412 /nfs/dbraw/zinc/12/64/12/813126412.db2.gz RCWKPYKVBCRYOH-QPUJVOFHSA-N -1 2 283.755 2.203 20 10 CECDLM CC(C)Cn1ncnc1C[N@H+](C)Cc1ccccc1O ZINC000182873096 395250444 /nfs/dbraw/zinc/25/04/44/395250444.db2.gz CEGOTAYHGADPRC-UHFFFAOYSA-N -1 2 274.368 2.272 20 10 CECDLM CC(=O)c1cc(Cl)cc(C[N@H+]2C[C@@H](O)C[C@H]2C)c1O ZINC000384957719 813125829 /nfs/dbraw/zinc/12/58/29/813125829.db2.gz RCWKPYKVBCRYOH-PELKAZGASA-N -1 2 283.755 2.203 20 10 CECDLM CC(=O)c1cc(F)cc(C[N@@H+]2CCOCC23CCC3)c1O ZINC000135511378 366448954 /nfs/dbraw/zinc/44/89/54/366448954.db2.gz SGWGPQDLLVUKNB-UHFFFAOYSA-N -1 2 293.338 2.489 20 10 CECDLM C[C@@H]1C[N@@H+](Cc2cc(Br)ccc2O)CCO1 ZINC000132477719 394931446 /nfs/dbraw/zinc/93/14/46/394931446.db2.gz RILUYMCRAZKUSL-SECBINFHSA-N -1 2 286.169 2.375 20 10 CECDLM C[C@H]1C[N@@H+](Cc2cc(Cl)ccc2O)CC[S@](=O)C1 ZINC000375950186 395105516 /nfs/dbraw/zinc/10/55/16/395105516.db2.gz ZWZBSUYJWDCDMM-YPMLDQLKSA-N -1 2 287.812 2.246 20 10 CECDLM Oc1c(Cl)cccc1C[NH2+]C[C@H](O)C(F)(F)F ZINC000224554557 329244696 /nfs/dbraw/zinc/24/46/96/329244696.db2.gz LXOLDDONLULRQL-QMMMGPOBSA-N -1 2 269.650 2.058 20 10 CECDLM Cn1cnnc1C[N@H+](C)Cc1ccc2ccccc2c1O ZINC000816612548 633421742 /nfs/dbraw/zinc/42/17/42/633421742.db2.gz ROGMAPNMLLRICX-UHFFFAOYSA-N -1 2 282.347 2.306 20 10 CECDLM COC(=O)[C@@]1(F)CC[N@H+](Cc2c(O)cccc2Cl)C1 ZINC000271195883 373175213 /nfs/dbraw/zinc/17/52/13/373175213.db2.gz HKPXJEPOXSWXMA-CYBMUJFWSA-N -1 2 287.718 2.133 20 10 CECDLM C[C@H]1C[N@@H+](Cc2cc(Cl)ccc2O)CC[S@@](=O)C1 ZINC000375950185 395105942 /nfs/dbraw/zinc/10/59/42/395105942.db2.gz ZWZBSUYJWDCDMM-XTZNXHDOSA-N -1 2 287.812 2.246 20 10 CECDLM Oc1ccc(Cl)cc1C[N@@H+]1CCc2nccnc2C1 ZINC000827693126 636393726 /nfs/dbraw/zinc/39/37/26/636393726.db2.gz YJNBQMXKUWQPTB-UHFFFAOYSA-N -1 2 275.739 2.394 20 10 CECDLM Cc1cc(O)c(C[N@@H+]2CCCn3nncc3C2)cc1Cl ZINC000895757912 630333484 /nfs/dbraw/zinc/33/34/84/630333484.db2.gz YQDSTQOAACMOBL-UHFFFAOYSA-N -1 2 292.770 2.351 20 10 CECDLM CC(C)C[NH+]1CCN(Cc2c(O)cc(F)cc2F)CC1 ZINC001140580738 816291709 /nfs/dbraw/zinc/29/17/09/816291709.db2.gz DTTRSWGNAVAYHI-UHFFFAOYSA-N -1 2 284.350 2.444 20 10 CECDLM Cn1cnc(C[NH2+]Cc2c(O)ccc(Cl)c2F)c1 ZINC000898043293 632035293 /nfs/dbraw/zinc/03/52/93/632035293.db2.gz KXXFYKAIMPTBGM-UHFFFAOYSA-N -1 2 269.707 2.208 20 10 CECDLM CCCc1noc(C[N@@H+](C)Cc2ccccc2O)n1 ZINC000109769042 394734784 /nfs/dbraw/zinc/73/47/84/394734784.db2.gz FAXGJHLVOBLCBR-UHFFFAOYSA-N -1 2 261.325 2.360 20 10 CECDLM COC(=O)C[N@H+](C)Cc1ccc2ccccc2c1O ZINC000816488528 633398121 /nfs/dbraw/zinc/39/81/21/633398121.db2.gz WYQFKAZRMAHNCV-UHFFFAOYSA-N -1 2 259.305 2.150 20 10 CECDLM CC(=O)c1cc(Cl)cc(C[N@H+]2C[C@@H](O)C[C@@H]2C)c1O ZINC000384957726 813126342 /nfs/dbraw/zinc/12/63/42/813126342.db2.gz RCWKPYKVBCRYOH-UFBFGSQYSA-N -1 2 283.755 2.203 20 10 CECDLM Oc1cccc(Cl)c1C[N@@H+]1CCO[C@H]2CCOC[C@H]21 ZINC000366495799 373071218 /nfs/dbraw/zinc/07/12/18/373071218.db2.gz HLQVSQIXWPTQQA-OCCSQVGLSA-N -1 2 283.755 2.035 20 10 CECDLM COC(=O)[C@H]1CC[N@H+](Cc2cccc(Cl)c2O)C1 ZINC000271732874 373200751 /nfs/dbraw/zinc/20/07/51/373200751.db2.gz NOQYLLBNJINMBZ-JTQLQIEISA-N -1 2 269.728 2.041 20 10 CECDLM C[N@@H+](CC(=O)N1CCCC1)Cc1c(O)cccc1Cl ZINC000132705182 652548146 /nfs/dbraw/zinc/54/81/46/652548146.db2.gz PADCZAFKJQZWTN-UHFFFAOYSA-N -1 2 282.771 2.100 20 10 CECDLM CC(C)NC(=O)C[N@@H+](C)Cc1c(O)cccc1Cl ZINC000133384592 394950134 /nfs/dbraw/zinc/95/01/34/394950134.db2.gz ACFHZMLSMXYTOC-UHFFFAOYSA-N -1 2 270.760 2.002 20 10 CECDLM CC(=O)c1cc(Cl)cc(C[N@H+]2C[C@H](O)C[C@H]2C)c1O ZINC000384957721 813125579 /nfs/dbraw/zinc/12/55/79/813125579.db2.gz RCWKPYKVBCRYOH-PRHODGIISA-N -1 2 283.755 2.203 20 10 CECDLM CC(=O)c1cc(Cl)cc(C[N@@H+]2CC[C@](C)(O)C2)c1O ZINC000177371189 329183529 /nfs/dbraw/zinc/18/35/29/329183529.db2.gz SQFQIBHCRJEUSL-AWEZNQCLSA-N -1 2 283.755 2.205 20 10 CECDLM O=c1[nH]ccc2c1C[N@H+](Cc1cc(F)cc(F)c1O)CC2 ZINC000894563707 629532567 /nfs/dbraw/zinc/53/25/67/629532567.db2.gz UVCOYQZQWWZDHE-UHFFFAOYSA-N -1 2 292.285 2.329 20 10 CECDLM CCOC(=O)C[N@H+](Cc1cc(F)ccc1O)C(C)C ZINC000179949592 368360508 /nfs/dbraw/zinc/36/05/08/368360508.db2.gz GTHHIBZIDBLCQY-UHFFFAOYSA-N -1 2 269.316 2.305 20 10 CECDLM COC[C@@H]1CC[N@@H+]1Cc1cccc(Br)c1O ZINC000816637056 633454149 /nfs/dbraw/zinc/45/41/49/633454149.db2.gz PTRVPCFBESWIKQ-JTQLQIEISA-N -1 2 286.169 2.375 20 10 CECDLM CC(=O)Nc1nc(C[N@H+](C)Cc2ccccc2O)cs1 ZINC000109770992 394735073 /nfs/dbraw/zinc/73/50/73/394735073.db2.gz UCVHISAUNLYBCQ-UHFFFAOYSA-N -1 2 291.376 2.439 20 10 CECDLM C[C@@H]1C[N@@H+](Cc2cc(Cl)ccc2O)CC[S@@](=O)C1 ZINC000375950184 395105772 /nfs/dbraw/zinc/10/57/72/395105772.db2.gz ZWZBSUYJWDCDMM-MLCYQJTMSA-N -1 2 287.812 2.246 20 10 CECDLM C[C@H]1CCC[N@H+](Cc2c(O)cc(F)cc2F)[C@H]1CO ZINC001140582633 803178139 /nfs/dbraw/zinc/17/81/39/803178139.db2.gz KYJZTGISGSSQKK-ZANVPECISA-N -1 2 271.307 2.263 20 10 CECDLM OC[C@H]1CCCC[N@@H+]1Cc1c(O)cc(F)cc1F ZINC001140579937 816289463 /nfs/dbraw/zinc/28/94/63/816289463.db2.gz NCKYOYLNUIINSK-SNVBAGLBSA-N -1 2 257.280 2.017 20 10 CECDLM C[C@@H]([NH2+]Cc1nnc(C2CC2)[nH]1)c1ccc(F)cc1O ZINC000296365742 378505852 /nfs/dbraw/zinc/50/58/52/378505852.db2.gz IYNXREODYXLYKX-MRVPVSSYSA-N -1 2 276.315 2.378 20 10 CECDLM CC(C)[N@H+](Cc1cc(F)cc(F)c1O)C1COC1 ZINC000894868874 629707325 /nfs/dbraw/zinc/70/73/25/629707325.db2.gz KEEKKPQFAZIPDT-UHFFFAOYSA-N -1 2 257.280 2.280 20 10 CECDLM CC[N@H+](Cc1cn(C)nn1)Cc1cc(Cl)ccc1O ZINC000781928810 647572472 /nfs/dbraw/zinc/57/24/72/647572472.db2.gz FIOUZAQJWKYUSI-UHFFFAOYSA-N -1 2 280.759 2.196 20 10 CECDLM