smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc([C@@H]([NH3+])c2nc[nH]n2)cc1OCC ZINC000087878901 362163584 /nfs/dbraw/zinc/16/35/84/362163584.db2.gz LPMCBHLKXFPGLH-GFCCVEGCSA-N 0 2 262.313 1.650 40 0 CDABLN Cc1cc2nc([C@H](C)NC(=O)c3cccnc3)cc(=O)n2[nH]1 ZINC000019129791 356475763 /nfs/dbraw/zinc/47/57/63/356475763.db2.gz JMGPWEDLXGKJCH-JTQLQIEISA-N 0 2 297.318 1.629 40 0 CDABLN Cn1c(O)c(C(=S)Nc2ccccc2)c(=O)n(C)c1=O ZINC000100855910 358836077 /nfs/dbraw/zinc/83/60/77/358836077.db2.gz LPAHZVLHOZDXTG-UHFFFAOYSA-N 0 2 291.332 1.093 40 0 CDABLN CCOc1ccccc1Nc1c(O)nc(N)[nH]c1=O ZINC000017316403 364027399 /nfs/dbraw/zinc/02/73/99/364027399.db2.gz XFBQRXCQSUJTGW-UHFFFAOYSA-N 0 2 262.269 1.200 40 0 CDABLN O=C(N=c1ccc(C2CC2)n[nH]1)N[C@H]1CCc2c[nH]nc2C1 ZINC000333254076 205155986 /nfs/dbraw/zinc/15/59/86/205155986.db2.gz ZABHXVRXCGBORJ-NSHDSACASA-N 0 2 298.350 1.178 40 0 CDABLN CCOc1ccc(CNCC[NH+](C)C)cc1OC ZINC000020083575 356525133 /nfs/dbraw/zinc/52/51/33/356525133.db2.gz YELOUIRHGHCRCJ-UHFFFAOYSA-N 0 2 252.358 1.745 40 0 CDABLN CC(C)c1ccc(Cc2nnc(NCCO)[nH]c2=O)cc1 ZINC000005154580 170071114 /nfs/dbraw/zinc/07/11/14/170071114.db2.gz OTBAJKSUGLLVLF-UHFFFAOYSA-N 0 2 288.351 1.283 40 0 CDABLN O=C(c1csc(-c2cnccn2)n1)N1CCCC1 ZINC000044123762 175143559 /nfs/dbraw/zinc/14/35/59/175143559.db2.gz FOZNUQJSNAABSW-UHFFFAOYSA-N 0 2 260.322 1.836 40 0 CDABLN COCCCNC(=O)c1csc(-c2cnccn2)n1 ZINC000044123820 175143968 /nfs/dbraw/zinc/14/39/68/175143968.db2.gz JTQZXPNNQUANIC-UHFFFAOYSA-N 0 2 278.337 1.366 40 0 CDABLN C[C@@H]1CC[C@@H](C(=O)[O-])[C@@H](C)[N@@H+]1Cc1nnn(C(C)(C)C)n1 ZINC000685938888 539043205 /nfs/dbraw/zinc/04/32/05/539043205.db2.gz YNTUUSUQYSZUJC-GMTAPVOTSA-N 0 2 295.387 1.502 40 0 CDABLN C[C@@H]1CC[C@@H](C(=O)[O-])[C@@H](C)[N@H+]1Cc1nnn(C(C)(C)C)n1 ZINC000685938888 539043206 /nfs/dbraw/zinc/04/32/06/539043206.db2.gz YNTUUSUQYSZUJC-GMTAPVOTSA-N 0 2 295.387 1.502 40 0 CDABLN C[C@@H](O)C[C@H](C)CNC(=O)c1c(O)cc(F)cc1F ZINC000081796199 362213979 /nfs/dbraw/zinc/21/39/79/362213979.db2.gz KPCVDNYEUPZYDM-JGVFFNPUSA-N 0 2 273.279 1.807 40 0 CDABLN COc1ccc(C[NH+]2CCC3(CC2)COCC[N@@H+]3C)cn1 ZINC000096226152 358723379 /nfs/dbraw/zinc/72/33/79/358723379.db2.gz OPCYCZSUSACCGR-UHFFFAOYSA-N 0 2 291.395 1.387 40 0 CDABLN C[C@H]1c2c(cc(O)n(Cc3ccccc3)c2=O)C(=O)N1C ZINC000104297876 358954051 /nfs/dbraw/zinc/95/40/51/358954051.db2.gz MUWBQDLWTZUVHZ-JTQLQIEISA-N 0 2 284.315 1.749 40 0 CDABLN O=C([O-])CCn1nc(C(F)(F)F)c2c[nH+]ccc21 ZINC000011919528 374471573 /nfs/dbraw/zinc/47/15/73/374471573.db2.gz AOKGAVWRNRMLBJ-UHFFFAOYSA-N 0 2 259.187 1.925 40 0 CDABLN CN(C)C(=O)c1cccc([C@@H]2CCCN2c2cnccn2)n1 ZINC000257324467 190034481 /nfs/dbraw/zinc/03/44/81/190034481.db2.gz WOUHECMGYGXWAO-AWEZNQCLSA-N 0 2 297.362 1.915 40 0 CDABLN Cc1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])Cc3nc[nH]c32)c(C)c1 ZINC000005066931 391723002 /nfs/dbraw/zinc/72/30/02/391723002.db2.gz BOJXSBWQQAVNHJ-STQMWFEESA-N 0 2 271.320 1.715 40 0 CDABLN O=S(=O)(Nc1nncs1)c1ccc(F)cc1 ZINC000005557827 170113162 /nfs/dbraw/zinc/11/31/62/170113162.db2.gz WLVDPNOGGQMUIN-UHFFFAOYSA-N 0 2 259.287 1.478 40 0 CDABLN Cc1cccc([C@@H]2[NH2+][C@@H](C(=O)[O-])Cc3nc[nH]c32)c1 ZINC000005818514 170143748 /nfs/dbraw/zinc/14/37/48/170143748.db2.gz BTGPLKVLZKCBQX-NEPJUHHUSA-N 0 2 257.293 1.406 40 0 CDABLN COC(=O)CSc1ncc(Br)c(=O)[nH]1 ZINC000016124890 356430823 /nfs/dbraw/zinc/43/08/23/356430823.db2.gz DJGRHIUDLDQHBX-UHFFFAOYSA-N 0 2 279.115 1.210 40 0 CDABLN O=C(Nc1nn[nH]n1)c1ccc(C(F)(F)F)cc1O ZINC000039350349 360122476 /nfs/dbraw/zinc/12/24/76/360122476.db2.gz SZCXRRBSVNLYBG-UHFFFAOYSA-N 0 2 273.174 1.176 40 0 CDABLN C[C@@H]1c2[nH+]cc(C(=O)[O-])n2CCN1C(=O)OC(C)(C)C ZINC000396158565 342283677 /nfs/dbraw/zinc/28/36/77/342283677.db2.gz KQWCDSMLQWMMOO-MRVPVSSYSA-N 0 2 281.312 1.893 40 0 CDABLN CC(C)C[C@@H](C(=O)[O-])[NH+]1CCC(c2n[nH]c(=O)[nH]2)CC1 ZINC000629488406 362096106 /nfs/dbraw/zinc/09/61/06/362096106.db2.gz LXYIGZBCCCYUNB-JTQLQIEISA-N 0 2 282.344 1.189 40 0 CDABLN CCC(=O)N1CCCC[C@H]1c1cc(=O)n2[nH]ccc2n1 ZINC000257282558 362582482 /nfs/dbraw/zinc/58/24/82/362582482.db2.gz OUGHUVWBDHTHMW-NSHDSACASA-N 0 2 274.324 1.899 40 0 CDABLN COc1cccc(C[C@H](C(=O)[O-])[NH+]2CCOCC2)c1 ZINC000041380451 357033180 /nfs/dbraw/zinc/03/31/80/357033180.db2.gz HPBPOTDMZKWNSY-CYBMUJFWSA-N 0 2 265.309 1.023 40 0 CDABLN COC(=O)c1cc(N)ccc1[NH+]1CCC(C(=O)[O-])CC1 ZINC000216931993 358970528 /nfs/dbraw/zinc/97/05/28/358970528.db2.gz DQQAVKPYWBBUTE-UHFFFAOYSA-N 0 2 278.308 1.356 40 0 CDABLN COc1cc(C=O)c(Br)c(C=O)c1O ZINC000218295176 365371514 /nfs/dbraw/zinc/37/15/14/365371514.db2.gz PQIAHPNFXDEWFS-UHFFFAOYSA-N 0 2 259.055 1.788 40 0 CDABLN CC[Si](C)(C)Cc1c(O)nc(SC)[nH]c1=O ZINC000253579009 370226386 /nfs/dbraw/zinc/22/63/86/370226386.db2.gz ZBNQIYIENLQJCR-UHFFFAOYSA-N 0 2 258.419 1.706 40 0 CDABLN Cc1cc(CC[C@H]2CCCN2S(=O)(=O)N(C)C)ccn1 ZINC000257324911 190033995 /nfs/dbraw/zinc/03/39/95/190033995.db2.gz WQSPSWYJPLOVGF-CQSZACIVSA-N 0 2 297.424 1.593 40 0 CDABLN CC[C@H](C(=O)c1ccc(N)cc1)S(=O)(=O)CC ZINC000096518072 393188979 /nfs/dbraw/zinc/18/89/79/393188979.db2.gz CNLLAVRXYMMJLC-LLVKDONJSA-N 0 2 255.339 1.665 40 0 CDABLN C[C@H](C(=O)N1CCC(CC(=O)[O-])CC1)n1cc[nH+]c1 ZINC000019746068 298007667 /nfs/dbraw/zinc/00/76/67/298007667.db2.gz HXBQAVQLKQVXQJ-SNVBAGLBSA-N 0 2 265.313 1.157 40 0 CDABLN C[C@H]1c2c(cc(=O)[nH]c2O)C(=O)N1Cc1ccccc1 ZINC000016958175 356449129 /nfs/dbraw/zinc/44/91/29/356449129.db2.gz PVWZNLSEAJMBLV-VIFPVBQESA-N 0 2 270.288 1.798 40 0 CDABLN CC(C)(C)OC(=O)N1CCc2[nH]c[nH+]c2[C@H]1C(=O)[O-] ZINC000091303725 358509599 /nfs/dbraw/zinc/50/95/99/358509599.db2.gz QSIMQYFAMRGECB-VIFPVBQESA-N 0 2 267.285 1.329 40 0 CDABLN COC(=O)c1ccc(O)c(I)n1 ZINC000068675264 292013969 /nfs/dbraw/zinc/01/39/69/292013969.db2.gz HZDLQMATQQHPQS-UHFFFAOYSA-N 0 2 279.033 1.178 40 0 CDABLN O=C(O)Sc1nnc(CCCO)n1-c1ccccc1 ZINC000008306519 170329956 /nfs/dbraw/zinc/32/99/56/170329956.db2.gz DNUJHKHDVCFLJE-UHFFFAOYSA-N 0 2 279.321 1.962 40 0 CDABLN Cn1c[nH+]c2c1[C@@H](C(=O)[O-])N(C(=O)c1ccccc1)CC2 ZINC000106793475 303023039 /nfs/dbraw/zinc/02/30/39/303023039.db2.gz MCVWSQNEEJFVKE-ZDUSSCGKSA-N 0 2 285.303 1.244 40 0 CDABLN Cc1ccc(C(=O)O[C@@H](C)c2ccccn2)c(=O)[nH]1 ZINC000073528069 362046541 /nfs/dbraw/zinc/04/65/41/362046541.db2.gz WFAWXWIGKNSBLG-JTQLQIEISA-N 0 2 258.277 1.996 40 0 CDABLN CCn1ccc(NS(=O)(=O)c2ccc(OC)cc2)n1 ZINC000014248895 366140978 /nfs/dbraw/zinc/14/09/78/366140978.db2.gz OSAAZUVZJHWQAC-UHFFFAOYSA-N 0 2 281.337 1.712 40 0 CDABLN O=C([O-])[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCCCn1cc[nH+]c1 ZINC000035874683 356052711 /nfs/dbraw/zinc/05/27/11/356052711.db2.gz QHIQFAKVHWJIMJ-VOAKCMCISA-N 0 2 291.351 1.136 40 0 CDABLN C[N@H+](CC(=O)[O-])Cc1ccccc1Br ZINC000035084278 356842827 /nfs/dbraw/zinc/84/28/27/356842827.db2.gz PDVPHOGXBLLFTH-UHFFFAOYSA-N 0 2 258.115 1.966 40 0 CDABLN C[N@@H+](CC(=O)[O-])Cc1ccccc1Br ZINC000035084278 356842831 /nfs/dbraw/zinc/84/28/31/356842831.db2.gz PDVPHOGXBLLFTH-UHFFFAOYSA-N 0 2 258.115 1.966 40 0 CDABLN CCOc1ccccc1C[C@@H](C(=O)[O-])[NH+]1CCOCC1 ZINC000041433962 357036486 /nfs/dbraw/zinc/03/64/86/357036486.db2.gz TUPHESATIBXWSC-ZDUSSCGKSA-N 0 2 279.336 1.413 40 0 CDABLN Cc1nc(N2CCC[C@H](C(=O)[O-])C2)c2c([nH+]1)CCCC2 ZINC000096516882 357522190 /nfs/dbraw/zinc/52/21/90/357522190.db2.gz XWUIANZGTUCCCR-NSHDSACASA-N 0 2 275.352 1.965 40 0 CDABLN O=C(Nc1ccccc1)c1c(O)[nH]c(=S)[nH]c1=O ZINC000100473964 358830986 /nfs/dbraw/zinc/83/09/86/358830986.db2.gz GFYRZTLCYQQVHZ-UHFFFAOYSA-N 0 2 263.278 1.390 40 0 CDABLN Cc1ccc(NC(=O)C[C@@H](C(=O)[O-])[NH+]2CCOCC2)cc1 ZINC000003881024 373298325 /nfs/dbraw/zinc/29/83/25/373298325.db2.gz PUOQADNOYRVXPS-ZDUSSCGKSA-N 0 2 292.335 1.109 40 0 CDABLN O=C(c1cc[nH]n1)N1CCCC[C@@H]1c1ccn2ccnc2n1 ZINC000257323629 190034487 /nfs/dbraw/zinc/03/44/87/190034487.db2.gz WLEZTZVDFAYRCL-CYBMUJFWSA-N 0 2 296.334 1.820 40 0 CDABLN O=C(c1ccn[nH]1)N1CCCC[C@@H]1c1ccn2ccnc2n1 ZINC000257323629 190034488 /nfs/dbraw/zinc/03/44/88/190034488.db2.gz WLEZTZVDFAYRCL-CYBMUJFWSA-N 0 2 296.334 1.820 40 0 CDABLN O=C(NC[C@H]1CCCO1)c1csc(-c2cnccn2)n1 ZINC000044123863 175143746 /nfs/dbraw/zinc/14/37/46/175143746.db2.gz UYBZSKHGBRLERX-SECBINFHSA-N 0 2 290.348 1.509 40 0 CDABLN CCCS(=O)(=O)Nc1nc2ccccc2s1 ZINC000045929314 175387564 /nfs/dbraw/zinc/38/75/64/175387564.db2.gz KQTKRFCOUMCFCH-UHFFFAOYSA-N 0 2 256.352 1.870 40 0 CDABLN CCCc1nn2c(nc(Cc3ccccc3)cc2=O)[nH]1 ZINC000014164040 261784784 /nfs/dbraw/zinc/78/47/84/261784784.db2.gz HBTLYNWOGCEFJP-UHFFFAOYSA-N 0 2 268.320 1.961 40 0 CDABLN CC(C)(C)OC(=O)N[C@H](CCn1cc[nH+]c1)C(=O)[O-] ZINC000199555850 358084223 /nfs/dbraw/zinc/08/42/23/358084223.db2.gz QAHLADCBKOUMLZ-SECBINFHSA-N 0 2 269.301 1.251 40 0 CDABLN O=C(Cc1csc(Nc2ncccn2)n1)N1CCCC1 ZINC000049029376 373981573 /nfs/dbraw/zinc/98/15/73/373981573.db2.gz LPNPEYLXBUMKEV-UHFFFAOYSA-N 0 2 289.364 1.842 40 0 CDABLN CCC(=O)NS(=O)(=O)c1cn(C)c2ccccc12 ZINC000225472727 374480675 /nfs/dbraw/zinc/48/06/75/374480675.db2.gz RMRKEIJVEAPANV-UHFFFAOYSA-N 0 2 266.322 1.393 40 0 CDABLN Cc1c[nH]c([C@H]2CCN(S(=O)(=O)C(C)C)C2)n1 ZINC000257322620 190034111 /nfs/dbraw/zinc/03/41/11/190034111.db2.gz WGSAFXGVJOOSRX-JTQLQIEISA-N 0 2 257.359 1.246 40 0 CDABLN O=C([O-])[C@@H]1CCC[N@H+](Cc2noc(C3CC3)n2)C1 ZINC000049337761 526273143 /nfs/dbraw/zinc/27/31/43/526273143.db2.gz SCAQKXHEGVKZIP-SECBINFHSA-N 0 2 251.286 1.244 40 0 CDABLN O=C([O-])[C@@H]1CCC[N@@H+](Cc2noc(C3CC3)n2)C1 ZINC000049337761 526273148 /nfs/dbraw/zinc/27/31/48/526273148.db2.gz SCAQKXHEGVKZIP-SECBINFHSA-N 0 2 251.286 1.244 40 0 CDABLN CCCCNC(=O)CSc1nc(O)c(CC)c(=O)[nH]1 ZINC000013453616 366468671 /nfs/dbraw/zinc/46/86/71/366468671.db2.gz YYOUJUKBYPSCSG-UHFFFAOYSA-N 0 2 285.369 1.046 40 0 CDABLN Cc1cnc(NS(=O)(=O)c2cnn(C(C)C)c2)s1 ZINC000072239280 176347348 /nfs/dbraw/zinc/34/73/48/176347348.db2.gz OQNQKWDZOCITLL-UHFFFAOYSA-N 0 2 286.382 1.452 40 0 CDABLN O=C([O-])[C@@H]1CCN(C(=O)CCn2cc[nH+]c2)c2ccccc21 ZINC000388715312 482769170 /nfs/dbraw/zinc/76/91/70/482769170.db2.gz YZYXOTGNLXGRTR-CYBMUJFWSA-N 0 2 299.330 1.878 40 0 CDABLN CNS(=O)(=O)c1c(F)cc(Br)cc1F ZINC000149548128 1166941311 /nfs/dbraw/zinc/94/13/11/1166941311.db2.gz AHPCRLQGNQASRL-UHFFFAOYSA-N 0 2 286.097 1.635 40 0 CDABLN O=c1cc(CSc2nc3ccccc3o2)nc2[nH]cnn21 ZINC000100069624 358819912 /nfs/dbraw/zinc/81/99/12/358819912.db2.gz KINFXQCJHSPIDF-UHFFFAOYSA-N 0 2 299.315 1.851 40 0 CDABLN Cn1cc([C@@H]2[NH2+][C@@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)cn1 ZINC000575410982 364756884 /nfs/dbraw/zinc/75/68/84/364756884.db2.gz VUMLUDMRDHGQIS-KGLIPLIRSA-N 0 2 296.330 1.590 40 0 CDABLN Cc1ccncc1S(=O)(=O)NC(=O)C[C@@H]1CC[C@@H]2C[C@@H]21 ZINC000408504006 160792788 /nfs/dbraw/zinc/79/27/88/160792788.db2.gz UHEKLDPMIICDCM-WOPDTQHZSA-N 0 2 294.376 1.631 40 0 CDABLN CC(C)C[C@@H](C(=O)[O-])[N@@H+]1CCC(C)(C)S(=O)(=O)CC1 ZINC000629488146 362094845 /nfs/dbraw/zinc/09/48/45/362094845.db2.gz IIGSFSBLWQSDEB-NSHDSACASA-N 0 2 291.413 1.385 40 0 CDABLN CC(C)C[C@@H](C(=O)[O-])[N@H+]1CCC(C)(C)S(=O)(=O)CC1 ZINC000629488146 362094852 /nfs/dbraw/zinc/09/48/52/362094852.db2.gz IIGSFSBLWQSDEB-NSHDSACASA-N 0 2 291.413 1.385 40 0 CDABLN Cc1cc(N2CCC(C(=O)[O-])CC2)nc(C2CC2)[nH+]1 ZINC000096516927 357522194 /nfs/dbraw/zinc/52/21/94/357522194.db2.gz WCJXPAGAFDWHTG-UHFFFAOYSA-N 0 2 261.325 1.963 40 0 CDABLN COc1ccc(-c2cc[nH]c3nc(=O)[nH]c(=O)c2-3)cc1OC ZINC000010338998 365086455 /nfs/dbraw/zinc/08/64/55/365086455.db2.gz XGQKRZSGPCXJKJ-UHFFFAOYSA-N 0 2 299.286 1.296 40 0 CDABLN COC(=O)[C@H]1C(=O)c2ccccc2C[C@@H]1C(=O)OC ZINC000003847794 356010832 /nfs/dbraw/zinc/01/08/32/356010832.db2.gz AOITZMIHIOPQMD-WDEREUQCSA-N 0 2 262.261 1.004 40 0 CDABLN COC(=O)C1=C(O)c2ccccc2C[C@@H]1C(=O)OC ZINC000003847794 356010833 /nfs/dbraw/zinc/01/08/33/356010833.db2.gz AOITZMIHIOPQMD-WDEREUQCSA-N 0 2 262.261 1.004 40 0 CDABLN Cc1cc2nc([C@@H](C)NC(=O)c3cccnc3)cc(=O)n2[nH]1 ZINC000019129786 356475569 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ZINC000072240318 176348102 /nfs/dbraw/zinc/34/81/02/176348102.db2.gz USZFVEKEBNUXGD-UHFFFAOYSA-N 0 2 282.321 1.930 40 0 CDABLN COC(=O)[C@@H](NC(=O)C(F)(F)F)c1ccccc1 ZINC000002557067 355975161 /nfs/dbraw/zinc/97/51/61/355975161.db2.gz UZPZHEHQDFPRST-QMMMGPOBSA-N 0 2 261.199 1.579 40 0 CDABLN CC(C)[C@H]([NH2+][C@@H]1CC(c2ccco2)=NN1)C(=O)[O-] ZINC000005633373 358720245 /nfs/dbraw/zinc/72/02/45/358720245.db2.gz ICFOLRWGJBTDQK-QWRGUYRKSA-N 0 2 251.286 1.002 40 0 CDABLN COCc1ccc(C(=O)N[C@@H]2CC[C@@H](OC)[C@@H]2O)cc1 ZINC000257322971 190034349 /nfs/dbraw/zinc/03/43/49/190034349.db2.gz WIHABJRFYDJWKW-MGPQQGTHSA-N 0 2 279.336 1.101 40 0 CDABLN CNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000007054402 170264481 /nfs/dbraw/zinc/26/44/81/170264481.db2.gz AGRUTEOOROVQNX-UHFFFAOYSA-N 0 2 296.373 1.909 40 0 CDABLN Cc1nc(N2CCC[C@H](C(=O)[O-])C2)c2c([nH+]1)CCC2 ZINC000096516880 302648618 /nfs/dbraw/zinc/64/86/18/302648618.db2.gz DAOHQXNGAPRRND-JTQLQIEISA-N 0 2 261.325 1.575 40 0 CDABLN