smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)CC(=O)N1CCN(Cc2c(O)cc(F)cc2F)CC1 ZINC001140583954 796542143 /nfs/dbraw/zinc/54/21/43/796542143.db2.gz ZSNRDQCBYJPOHZ-UHFFFAOYSA-N 0 2 312.360 2.361 20 10 DECDLN Nc1ccc(CNC(=O)C2=NN(c3ccccc3)CC2=O)cc1 ZINC001580445588 1075925020 /nfs/dbraw/zinc/92/50/20/1075925020.db2.gz LNKZKCRDSIHCDD-UHFFFAOYSA-N 0 2 308.341 2.090 20 10 DECDLN O=C([O-])[C@H](C[C@H]1CCCOC1)[NH2+]Cc1ccc(F)c(F)c1O ZINC001601641636 1077423727 /nfs/dbraw/zinc/42/37/27/1077423727.db2.gz JXVJCAQSFRTGMT-SKDRFNHKSA-N 0 2 315.316 2.030 20 10 DECDLN O=C([O-])CC1([NH2+]Cc2cc(Cl)cc(F)c2O)CCOCC1 ZINC001601936510 1077478997 /nfs/dbraw/zinc/47/89/97/1077478997.db2.gz WCGDNHHUQZALKN-UHFFFAOYSA-N 0 2 317.744 2.298 20 10 DECDLN COC(=O)[C@H]1COCCN1Cc1cc(Cl)cc(Cl)c1O ZINC000271163524 403271159 /nfs/dbraw/zinc/27/11/59/403271159.db2.gz GNBAWKDVCVBQRW-LLVKDONJSA-N 0 2 320.172 2.073 20 10 DECDLN O=C1NN(c2ccccc2)C(=O)/C1=C/c1cc(F)c(O)c(F)c1 ZINC000749891373 638688988 /nfs/dbraw/zinc/68/89/88/638688988.db2.gz IKHRAMPOPYFSQI-IZZDOVSWSA-N 0 2 316.263 2.132 20 10 DECDLN C[C@@H]([NH2+]Cc1nnn(C)n1)c1ccc(Cl)c(Cl)c1[O-] ZINC000787045809 641020097 /nfs/dbraw/zinc/02/00/97/641020097.db2.gz YLYLGNLNQIERCZ-ZCFIWIBFSA-N 0 2 302.165 2.073 20 10 DECDLN C[C@H]([NH2+]Cc1nnn(C)n1)c1ccc(Cl)c(Cl)c1[O-] ZINC000787045806 643444233 /nfs/dbraw/zinc/44/42/33/643444233.db2.gz YLYLGNLNQIERCZ-LURJTMIESA-N 0 2 302.165 2.073 20 10 DECDLN CCc1cc(O)ccc1NS(=O)(=O)c1c(Cl)cnn1C ZINC000797432177 644878845 /nfs/dbraw/zinc/87/88/45/644878845.db2.gz QDCAPHVJYCMFCZ-UHFFFAOYSA-N 0 2 315.782 2.142 20 10 DECDLN CC[C@H]([NH2+]Cc1nnn(C)n1)c1cc(Cl)cc(Cl)c1[O-] ZINC000806163147 645805130 /nfs/dbraw/zinc/80/51/30/645805130.db2.gz MAYFLPGPUMLXMR-JTQLQIEISA-N 0 2 316.192 2.463 20 10 DECDLN Cc1n[nH]cc1S(=O)(=O)Nc1cc(Cl)c(O)cc1F ZINC000808114425 646035024 /nfs/dbraw/zinc/03/50/24/646035024.db2.gz XRNGPTBYSBAFFI-UHFFFAOYSA-N 0 2 305.718 2.017 20 10 DECDLN CC[C@@H]1CN(Cc2ccc(F)c(F)c2O)C[C@@H](C)[S@]1=O ZINC000877517316 690138318 /nfs/dbraw/zinc/13/83/18/690138318.db2.gz MVGFZKGHBURAEP-GYKIULCDSA-N 0 2 303.374 2.402 20 10 DECDLN CC(C)(C)C(=O)N1CCN(Cc2c(F)ccc(F)c2O)CC1 ZINC001139687999 796410341 /nfs/dbraw/zinc/41/03/41/796410341.db2.gz VDPHJXPGVMNEPR-UHFFFAOYSA-N 0 2 312.360 2.361 20 10 DECDLN Cc1cc(C)c(CNC(=O)c2c[nH]c3cccnc3c2=O)c(O)c1 ZINC001153862479 797412784 /nfs/dbraw/zinc/41/27/84/797412784.db2.gz WIEXTXXVIGTQKN-UHFFFAOYSA-N 0 2 323.352 2.176 20 10 DECDLN CN1CCC2(CN(Cc3cc(Cl)c(Cl)cc3O)C2)C1=O ZINC001236805201 1138433911 /nfs/dbraw/zinc/43/39/11/1138433911.db2.gz XAVZDECUILAFJL-UHFFFAOYSA-N 0 2 315.200 2.363 20 10 DECDLN CN1CCC2(C[NH+](Cc3cc(Cl)c(Cl)cc3[O-])C2)C1=O ZINC001236805201 1138433922 /nfs/dbraw/zinc/43/39/22/1138433922.db2.gz XAVZDECUILAFJL-UHFFFAOYSA-N 0 2 315.200 2.363 20 10 DECDLN CC1CN(Cc2cccc(I)c2O)C1 ZINC001237774927 1138785967 /nfs/dbraw/zinc/78/59/67/1138785967.db2.gz ARGUPDSZZCKSMJ-UHFFFAOYSA-N 0 2 303.143 2.449 20 10 DECDLN O=S(=O)(Nc1cccc(O)c1O)c1cc(F)c(F)c(F)c1 ZINC001259499970 1144103924 /nfs/dbraw/zinc/10/39/24/1144103924.db2.gz BBYXFKSPZHYECI-UHFFFAOYSA-N 0 2 319.260 2.316 20 10 DECDLN COc1ccc(C)cc1S(=O)(=O)Nc1ccc(O)cc1O ZINC001260291619 1144184171 /nfs/dbraw/zinc/18/41/71/1144184171.db2.gz ODUXIOZNQFHPAS-UHFFFAOYSA-N 0 2 309.343 2.216 20 10 DECDLN Cc1n[nH]c(C)c1S(=O)(=O)Nc1cc(Cl)c(O)cc1F ZINC000170269359 781949626 /nfs/dbraw/zinc/94/96/26/781949626.db2.gz VRRNCFXBWDMZFZ-UHFFFAOYSA-N 0 2 319.745 2.325 20 10 DECDLN COc1ccc(NS(=O)(=O)c2cccc3nonc32)cc1F ZINC000765054423 640731749 /nfs/dbraw/zinc/73/17/49/640731749.db2.gz NSMCDSSCCFKKGO-UHFFFAOYSA-N 0 2 323.305 2.171 20 10 DECDLN COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O ZINC000785408072 643229788 /nfs/dbraw/zinc/22/97/88/643229788.db2.gz PNTNKCPGIPTIFZ-UHFFFAOYSA-N 0 2 313.356 2.041 20 10 DECDLN Cc1cnn(C)c1S(=O)(=O)Nc1nc(-c2ccco2)cs1 ZINC000795549065 644595345 /nfs/dbraw/zinc/59/53/45/644595345.db2.gz PHJPQFZXELIMDW-UHFFFAOYSA-N 0 2 324.387 2.246 20 10 DECDLN COc1ccc(N2CC[C@@H](Nc3ccc(C(=O)[O-])c[nH+]3)C2)cc1 ZINC000852909599 652479054 /nfs/dbraw/zinc/47/90/54/652479054.db2.gz ZLSSBTDDWPEENS-CYBMUJFWSA-N 0 2 313.357 2.479 20 10 DECDLN COC1(CS(=O)(=O)Nc2cc(Cl)c(O)cc2F)CCC1 ZINC000872371276 688989437 /nfs/dbraw/zinc/98/94/37/688989437.db2.gz LHQOOZICZLIKNN-UHFFFAOYSA-N 0 2 323.773 2.496 20 10 DECDLN CCS(=O)(=O)C1CCN(Cc2ccc(F)c(F)c2O)CC1 ZINC000877480995 690125988 /nfs/dbraw/zinc/12/59/88/690125988.db2.gz RCPSBABQQRKECZ-UHFFFAOYSA-N 0 2 319.373 2.070 20 10 DECDLN O=C1CN(Cc2ccccc2)[C@H](c2ccc(F)c(F)c2O)N1 ZINC000877855738 690249454 /nfs/dbraw/zinc/24/94/54/690249454.db2.gz UMOPXBYLTFIFOU-MRXNPFEDSA-N 0 2 304.296 2.301 20 10 DECDLN NC(=O)c1cccc2c1CC[N@H+](Cc1cccc(F)c1[O-])C2 ZINC001183066232 795800635 /nfs/dbraw/zinc/80/06/35/795800635.db2.gz VWYHUARBXCQWBC-UHFFFAOYSA-N 0 2 300.333 2.189 20 10 DECDLN NC(=O)c1cccc2c1CC[N@@H+](Cc1cccc(F)c1[O-])C2 ZINC001183066232 795800641 /nfs/dbraw/zinc/80/06/41/795800641.db2.gz VWYHUARBXCQWBC-UHFFFAOYSA-N 0 2 300.333 2.189 20 10 DECDLN NC(=O)c1cccc2c1CCN(Cc1cccc(F)c1O)C2 ZINC001183066232 795800643 /nfs/dbraw/zinc/80/06/43/795800643.db2.gz VWYHUARBXCQWBC-UHFFFAOYSA-N 0 2 300.333 2.189 20 10 DECDLN CC(C)(C)OC(=O)NC1CN(Cc2c(F)ccc(F)c2O)C1 ZINC001139685596 796409883 /nfs/dbraw/zinc/40/98/83/796409883.db2.gz OYMMZODFEZADLN-UHFFFAOYSA-N 0 2 314.332 2.379 20 10 DECDLN CCOC(=O)[C@H]1CSCCN1Cc1c(F)ccc(F)c1O ZINC001139686580 796410129 /nfs/dbraw/zinc/41/01/29/796410129.db2.gz BGNRCCKQZNTLMX-GFCCVEGCSA-N 0 2 317.357 2.151 20 10 DECDLN Nc1cccc(NS(=O)(=O)c2cccc3nsnc32)c1 ZINC000037375572 1078200490 /nfs/dbraw/zinc/20/04/90/1078200490.db2.gz GPEFAHAGHGEHDI-UHFFFAOYSA-N 0 2 306.372 2.074 20 10 DECDLN Oc1c(F)c(F)ccc1CNc1cnccc1-n1ccnn1 ZINC001659745933 1080248797 /nfs/dbraw/zinc/24/87/97/1080248797.db2.gz MEKVZOOIXFYQAV-UHFFFAOYSA-N 0 2 303.272 2.258 20 10 DECDLN Cn1ncc2ccc(-c3noc(-c4cc(O)[nH]c(=O)c4)n3)cc21 ZINC001212566469 1086560092 /nfs/dbraw/zinc/56/00/92/1086560092.db2.gz WBKLTMYIVGHAST-UHFFFAOYSA-N 0 2 309.285 2.097 20 10 DECDLN CC[N@@H+]1CC[C@H](C[NH2+][C@@H](C)c2cc(C(=O)OC)ccc2O)C1 ZINC000273303915 130104672 /nfs/dbraw/zinc/10/46/72/130104672.db2.gz CGPJAMAWEINYSQ-QWHCGFSZSA-N 0 2 306.406 2.171 20 10 DECDLN O=C([O-])NC[C@H]1CCC[N@H+]1Cc1cc(Cl)cc(F)c1O ZINC000834219474 605995538 /nfs/dbraw/zinc/99/55/38/605995538.db2.gz GYSGLCREUKZTCJ-SNVBAGLBSA-N 0 2 302.733 2.417 20 10 DECDLN O=C([O-])NC[C@H]1CCC[N@@H+]1Cc1cc(Cl)cc(F)c1O ZINC000834219474 605995540 /nfs/dbraw/zinc/99/55/40/605995540.db2.gz GYSGLCREUKZTCJ-SNVBAGLBSA-N 0 2 302.733 2.417 20 10 DECDLN CO[C@@H](CS(=O)(=O)Nc1cc(Cl)c(O)cc1F)C1CC1 ZINC000842585797 650771601 /nfs/dbraw/zinc/77/16/01/650771601.db2.gz HOJGHZVBBONYNX-LBPRGKRZSA-N 0 2 323.773 2.351 20 10 DECDLN O=C(COC(=O)c1c(F)cc(O)cc1F)c1ccc(O)c(O)c1 ZINC000783716093 643041008 /nfs/dbraw/zinc/04/10/08/643041008.db2.gz MJUIVVCIBCZHIQ-UHFFFAOYSA-N 0 2 324.235 2.121 20 10 DECDLN O=C(CCc1nc[nH]n1)NCc1cc(Cl)cc(Cl)c1O ZINC000807836884 645995584 /nfs/dbraw/zinc/99/55/84/645995584.db2.gz SQCUBIURJGOVAC-UHFFFAOYSA-N 0 2 315.160 2.066 20 10 DECDLN COc1ccc(N2CC[C@@H](NC(=O)C(F)C(F)(F)F)C2)cc1 ZINC000855223129 651650247 /nfs/dbraw/zinc/65/02/47/651650247.db2.gz BPWXKYZJQADWQS-SKDRFNHKSA-N 0 2 320.286 2.291 20 10 DECDLN COc1ccc(N2CC[C@@H](NC(=O)[C@H](F)C(F)(F)F)C2)cc1 ZINC000855223129 651650250 /nfs/dbraw/zinc/65/02/50/651650250.db2.gz BPWXKYZJQADWQS-SKDRFNHKSA-N 0 2 320.286 2.291 20 10 DECDLN Cc1[nH]ncc1CCCNC(=O)N1Cc2cccc(O)c2C1 ZINC000864416628 686710411 /nfs/dbraw/zinc/71/04/11/686710411.db2.gz ZDSCVCJSYZJMBF-UHFFFAOYSA-N 0 2 300.362 2.082 20 10 DECDLN COCc1noc2c1CN(Cc1c(F)ccc(F)c1O)CC2 ZINC001139682309 796410304 /nfs/dbraw/zinc/41/03/04/796410304.db2.gz WALSMQAXMJGIDS-UHFFFAOYSA-N 0 2 310.300 2.363 20 10 DECDLN Cc1oncc1S(=O)(=O)Nc1nc(-c2ccncc2)cs1 ZINC001187322107 796517870 /nfs/dbraw/zinc/51/78/70/796517870.db2.gz VDOZRKZWCZOPOK-UHFFFAOYSA-N 0 2 322.371 2.302 20 10 DECDLN O=C([O-])[C@@H](C[C@@H]1CCCOC1)[NH2+]Cc1ccc(F)c(F)c1O ZINC001601641635 1077423917 /nfs/dbraw/zinc/42/39/17/1077423917.db2.gz JXVJCAQSFRTGMT-JOYOIKCWSA-N 0 2 315.316 2.030 20 10 DECDLN C[C@@]1(CO)C[N@H+](Cc2cc(Cl)c(Cl)cc2O)CC[C@H]1O ZINC001236794803 1138429636 /nfs/dbraw/zinc/42/96/36/1138429636.db2.gz UZOAJDULDARYIQ-KGLIPLIRSA-N 0 2 320.216 2.264 20 10 DECDLN C[C@@]1(CO)C[N@@H+](Cc2cc(Cl)c(Cl)cc2O)CC[C@H]1O ZINC001236794803 1138429640 /nfs/dbraw/zinc/42/96/40/1138429640.db2.gz UZOAJDULDARYIQ-KGLIPLIRSA-N 0 2 320.216 2.264 20 10 DECDLN C[C@@]1(CO)C[N@@H+](Cc2cc(Cl)c(Cl)cc2[O-])CC[C@H]1O ZINC001236794803 1138429646 /nfs/dbraw/zinc/42/96/46/1138429646.db2.gz UZOAJDULDARYIQ-KGLIPLIRSA-N 0 2 320.216 2.264 20 10 DECDLN O=[N+]([O-])c1cc(Cl)cc(C[N@H+]2CCC[C@@](F)(CO)C2)c1[O-] ZINC000289981423 404013809 /nfs/dbraw/zinc/01/38/09/404013809.db2.gz ZXLQRCNWCJCFAS-ZDUSSCGKSA-N 0 2 318.732 2.250 20 10 DECDLN O=[N+]([O-])c1cc(Cl)cc(C[N@@H+]2CCC[C@@](F)(CO)C2)c1[O-] ZINC000289981423 404013810 /nfs/dbraw/zinc/01/38/10/404013810.db2.gz ZXLQRCNWCJCFAS-ZDUSSCGKSA-N 0 2 318.732 2.250 20 10 DECDLN O=C1COc2c(NCc3cc([N+](=O)[O-])ccc3O)cccc2N1 ZINC000367987864 227000563 /nfs/dbraw/zinc/00/05/63/227000563.db2.gz PSGGQGHNBIEOML-UHFFFAOYSA-N 0 2 315.285 2.243 20 10 DECDLN CC1(O)CN(Cc2cc(Cl)cc(Br)c2O)C1 ZINC000894976027 637355114 /nfs/dbraw/zinc/35/51/14/637355114.db2.gz HKKFAOAGCYNLIQ-UHFFFAOYSA-N 0 2 306.587 2.375 20 10 DECDLN Cc1cc(=O)[nH]c(C(C)(C)[NH2+]Cc2cc(F)cc(F)c2[O-])n1 ZINC000895389980 637993858 /nfs/dbraw/zinc/99/38/58/637993858.db2.gz UFLZPCNFYKQJLM-UHFFFAOYSA-N 0 2 309.316 2.499 20 10 DECDLN COc1cc(NS(=O)(=O)c2cccc(F)c2F)ccc1O ZINC000797820169 644927821 /nfs/dbraw/zinc/92/78/21/644927821.db2.gz JQLIAWMKLQPJDO-UHFFFAOYSA-N 0 2 315.297 2.480 20 10 DECDLN O=[S@@]1C[C@@H]2C[C@H]1C[N@H+]2Cc1cc(Cl)cc(Cl)c1[O-] ZINC000846103343 651308195 /nfs/dbraw/zinc/30/81/95/651308195.db2.gz ODIWDSMOBHVBBX-LXIMFEHMSA-N 0 2 306.214 2.404 20 10 DECDLN O=[S@@]1C[C@@H]2C[C@H]1C[N@@H+]2Cc1cc(Cl)cc(Cl)c1[O-] ZINC000846103343 651308197 /nfs/dbraw/zinc/30/81/97/651308197.db2.gz ODIWDSMOBHVBBX-LXIMFEHMSA-N 0 2 306.214 2.404 20 10 DECDLN COc1ccc(N2CC[C@H](Nc3[nH+]cccc3C(=O)[O-])C2)cc1 ZINC000852909388 652479076 /nfs/dbraw/zinc/47/90/76/652479076.db2.gz XCNRSBOPHUSWPV-LBPRGKRZSA-N 0 2 313.357 2.479 20 10 DECDLN COc1ccc(N2CCN(c3ccc(C(=O)[O-])c[nH+]3)CC2)cc1 ZINC000019731772 683858986 /nfs/dbraw/zinc/85/89/86/683858986.db2.gz BULYOGBBXHMAJX-UHFFFAOYSA-N 0 2 313.357 2.115 20 10 DECDLN COC(=O)[C@@H](COC(C)C)N(C)Cc1ccc(F)c(F)c1O ZINC000876810557 689943752 /nfs/dbraw/zinc/94/37/52/689943752.db2.gz BMGOHVFNGMDSRL-GFCCVEGCSA-N 0 2 317.332 2.069 20 10 DECDLN C[C@H]([NH2+]CCC(=O)[O-])c1cc(Br)cc(F)c1O ZINC001589126770 956165241 /nfs/dbraw/zinc/16/52/41/956165241.db2.gz KYPIPWVNKBZCND-LURJTMIESA-N 0 2 306.131 2.419 20 10 DECDLN CC[C@@H]([NH2+]CCn1cc(C(=O)[O-])nn1)c1cccc(Cl)c1O ZINC001595298195 980414430 /nfs/dbraw/zinc/41/44/30/980414430.db2.gz CCDDQQNHECQMLP-LLVKDONJSA-N 0 2 324.768 2.076 20 10 DECDLN [O-]c1cccc(F)c1C[NH2+]Cc1csc(-c2nn[nH]n2)c1 ZINC001593540366 1077020245 /nfs/dbraw/zinc/02/02/45/1077020245.db2.gz SXHQHUFMDMKUIM-UHFFFAOYSA-N 0 2 305.338 2.063 20 10 DECDLN COCCN(CC(=O)OC)Cc1cc(Cl)cc(Cl)c1O ZINC000093416257 402015498 /nfs/dbraw/zinc/01/54/98/402015498.db2.gz GFXCXNSEBBFOGI-UHFFFAOYSA-N 0 2 322.188 2.320 20 10 DECDLN CC1(C)CNC(=O)CN1Cc1cc(Cl)cc(Cl)c1O ZINC000282700932 281276805 /nfs/dbraw/zinc/27/68/05/281276805.db2.gz JVHXCCHDXPMNCO-UHFFFAOYSA-N 0 2 303.189 2.409 20 10 DECDLN O=C([O-])NC[C@@H]1CCC[N@H+]1Cc1cc(Cl)cc(F)c1O ZINC000834219472 605995477 /nfs/dbraw/zinc/99/54/77/605995477.db2.gz GYSGLCREUKZTCJ-JTQLQIEISA-N 0 2 302.733 2.417 20 10 DECDLN O=C([O-])NC[C@@H]1CCC[N@@H+]1Cc1cc(Cl)cc(F)c1O ZINC000834219472 605995478 /nfs/dbraw/zinc/99/54/78/605995478.db2.gz GYSGLCREUKZTCJ-JTQLQIEISA-N 0 2 302.733 2.417 20 10 DECDLN [O-]c1ccc(Cl)c(F)c1C[N@H+]1CCSC[C@@H]1CCO 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