smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1[nH]c(CC2CCCCC2)[nH+]c1-c1ccc(-c2ccccc2)cc1 ZINC000027106397 182463054 /nfs/dbraw/zinc/46/30/54/182463054.db2.gz LAHDQEJNOQBNSA-UHFFFAOYSA-N 1 2 316.448 5.867 1 0 in-vivo DKAFLO Cc1c2c(cc3c(C(F)(F)F)cc[nH+]c13)[C@H](C)CC(C)(C)N2 ZINC000027406708 182471558 /nfs/dbraw/zinc/47/15/58/182471558.db2.gz ANSIHTJRWWICOO-SECBINFHSA-N 1 2 308.347 5.260 1 0 DKAFLO C/C=C(/c1ccccc1OCc1cccc(Cl)c1)n1cc[nH+]c1 ZINC000028766282 182538622 /nfs/dbraw/zinc/53/86/22/182538622.db2.gz OUKZNYMQRNXOCE-VKNLYSTLSA-N 1 2 324.811 5.025 1 0 DKAFLO CC[C@@H](c1ccc(-c2ccc(SC)s2)cc1)n1cc[nH+]c1 ZINC000029131214 182553138 /nfs/dbraw/zinc/55/31/38/182553138.db2.gz JFKXOBIVVBDGLI-HNNXBMFYSA-N 1 2 314.479 5.333 1 0 DKAFLO CSc1ccc(Nc2ccc([NH+](C)C)c3ccccc23)cc1 ZINC000034946460 182745907 /nfs/dbraw/zinc/74/59/07/182745907.db2.gz LXJUAPYGVUPERI-UHFFFAOYSA-N 1 2 308.450 5.371 1 0 DKAFLO Cc1ccc(Oc2c3ccccc3[nH+]c3c2CCCC3)cc1C ZINC000035015310 182747652 /nfs/dbraw/zinc/74/76/52/182747652.db2.gz NVRUJDIDYURQHU-UHFFFAOYSA-N 1 2 303.405 5.523 1 0 DKAFLO Cc1cc(Nc2ccc(C(C)C)cc2)c2c3nc[nH]c3ccc2[nH+]1 ZINC000039214805 183015003 /nfs/dbraw/zinc/01/50/03/183015003.db2.gz KGJMPEZQMAGTPV-UHFFFAOYSA-N 1 2 316.408 5.287 1 0 DKAFLO Cc1cc(Nc2cccc3ccccc32)c2c3nc[nH]c3ccc2[nH+]1 ZINC000039214811 183015085 /nfs/dbraw/zinc/01/50/85/183015085.db2.gz RLBFUWIZSBGKIM-UHFFFAOYSA-N 1 2 324.387 5.316 1 0 DKAFLO Cc1cc(Nc2ccc3ccccc3c2)c2c3nc[nH]c3ccc2[nH+]1 ZINC000039214812 183015029 /nfs/dbraw/zinc/01/50/29/183015029.db2.gz DVNWSXRCWAGKDB-UHFFFAOYSA-N 1 2 324.387 5.316 1 0 DKAFLO Cc1ccc(Cl)c(Nc2cc(C)[nH+]c3ccc4[nH]cnc4c23)c1 ZINC000039214813 183014896 /nfs/dbraw/zinc/01/48/96/183014896.db2.gz WDYDSIQMFICSQV-UHFFFAOYSA-N 1 2 322.799 5.125 1 0 DKAFLO Cc1cc(Nc2ccc(C)c(Cl)c2)c2c3nc[nH]c3ccc2[nH+]1 ZINC000039214816 183014995 /nfs/dbraw/zinc/01/49/95/183014995.db2.gz LDMMNZIHKFLMBQ-UHFFFAOYSA-N 1 2 322.799 5.125 1 0 DKAFLO Cc1cc(Nc2ccc(Cl)cc2C)c2c3nc[nH]c3ccc2[nH+]1 ZINC000039214817 183014872 /nfs/dbraw/zinc/01/48/72/183014872.db2.gz FJPJLZAIQMLLDN-UHFFFAOYSA-N 1 2 322.799 5.125 1 0 DKAFLO Cc1cc(Nc2cccc(Cl)c2C)c2c3nc[nH]c3ccc2[nH+]1 ZINC000039214818 183015212 /nfs/dbraw/zinc/01/52/12/183015212.db2.gz UEAACGCDUXBVAK-UHFFFAOYSA-N 1 2 322.799 5.125 1 0 DKAFLO CC(C)Nc1[nH+]c2cc(Cl)c(Cl)cc2n1C1CCCC1 ZINC000040401268 183061615 /nfs/dbraw/zinc/06/16/15/183061615.db2.gz PBEPQAXWDKVQOU-UHFFFAOYSA-N 1 2 312.244 5.279 1 0 DKAFLO c1cn([C@@H](c2ccc(-c3ccccc3)cc2)C2CCCCC2)c[nH+]1 ZINC000040424238 183064995 /nfs/dbraw/zinc/06/49/95/183064995.db2.gz DQTVQWXPIQFVIF-JOCHJYFZSA-N 1 2 316.448 5.720 1 0 DKAFLO c1cn([C@H](c2ccc(-c3ccccc3)cc2)C2CCCCC2)c[nH+]1 ZINC000040424239 183065384 /nfs/dbraw/zinc/06/53/84/183065384.db2.gz DQTVQWXPIQFVIF-QFIPXVFZSA-N 1 2 316.448 5.720 1 0 DKAFLO CC[C@@H](c1ccc(-c2ccc(SC)cc2)cc1)n1cc[nH+]c1 ZINC000040425236 183065456 /nfs/dbraw/zinc/06/54/56/183065456.db2.gz NUCLCCGXSDSLLN-IBGZPJMESA-N 1 2 308.450 5.271 1 0 DKAFLO CC[C@H](c1ccc(-c2ccc(SC)cc2)cc1)n1cc[nH+]c1 ZINC000040425238 183065372 /nfs/dbraw/zinc/06/53/72/183065372.db2.gz NUCLCCGXSDSLLN-LJQANCHMSA-N 1 2 308.450 5.271 1 0 DKAFLO Clc1ccc2[nH+]c(Nc3cc(Cl)cc(Cl)c3)[nH]c2c1 ZINC000040845301 183141090 /nfs/dbraw/zinc/14/10/90/183141090.db2.gz QULRLINBIIMKHE-UHFFFAOYSA-N 1 2 312.587 5.267 1 0 DKAFLO Clc1ccc2[nH+]c(Nc3ccc(Cl)cc3Cl)[nH]c2c1 ZINC000040847980 183141344 /nfs/dbraw/zinc/14/13/44/183141344.db2.gz GQZHDNNOQDMUHG-UHFFFAOYSA-N 1 2 312.587 5.267 1 0 DKAFLO Clc1ccc2[nH]c(Nc3ccc(Cl)cc3Cl)[nH+]c2c1 ZINC000040847980 183141340 /nfs/dbraw/zinc/14/13/40/183141340.db2.gz GQZHDNNOQDMUHG-UHFFFAOYSA-N 1 2 312.587 5.267 1 0 DKAFLO C[C@H](c1ccc(Nc2ccc3ccccc3c2)cc1)n1cc[nH+]c1 ZINC000040864841 183144688 /nfs/dbraw/zinc/14/46/88/183144688.db2.gz FEJYVWPFDRSJOL-MRXNPFEDSA-N 1 2 313.404 5.389 1 0 DKAFLO c1cn([C@@H](Cc2ccccc2)c2ccc(-c3ccccc3)cc2)c[nH+]1 ZINC000040975011 183153240 /nfs/dbraw/zinc/15/32/40/183153240.db2.gz TVOGKVRUROHUOE-QHCPKHFHSA-N 1 2 324.427 5.382 1 0 in-vivo DKAFLO c1cn([C@H](Cc2ccccc2)c2ccc(-c3ccccc3)cc2)c[nH+]1 ZINC000040975013 183153813 /nfs/dbraw/zinc/15/38/13/183153813.db2.gz TVOGKVRUROHUOE-HSZRJFAPSA-N 1 2 324.427 5.382 1 0 in-vivo DKAFLO Oc1ccc([NH+](CCC2CCCCC2)c2ccc(O)cc2)cc1 ZINC000040975931 183153996 /nfs/dbraw/zinc/15/39/96/183153996.db2.gz ANNPLVAGFCRTIX-UHFFFAOYSA-N 1 2 311.425 5.206 1 0 DKAFLO CCC(CC)(c1ccc(-c2ccc(F)cc2)cc1)n1cc[nH+]c1 ZINC000040979162 183154496 /nfs/dbraw/zinc/15/44/96/183154496.db2.gz LBLFYGYIBIIOER-UHFFFAOYSA-N 1 2 308.400 5.253 1 0 DKAFLO Cc1cc2cc(OCc3ccccc3)cc3oc(C)cc([nH+]1)c23 ZINC000045348518 183499813 /nfs/dbraw/zinc/49/98/13/183499813.db2.gz IPRFHEIZTPBBAF-UHFFFAOYSA-N 1 2 303.361 5.177 1 0 DKAFLO CCCn1c(-c2ccc(C(C)C)cc2)[nH+]c2c1c(OC)ccc2C ZINC000058583249 184123597 /nfs/dbraw/zinc/12/35/97/184123597.db2.gz YIRDIZCNLFGHNH-UHFFFAOYSA-N 1 2 322.452 5.554 1 0 DKAFLO COc1ccc(-c2ccc3ccccc3c2)c2c1C(C)=[NH+][C@H](C)C2 ZINC000064448072 184297752 /nfs/dbraw/zinc/29/77/52/184297752.db2.gz FGDIEFQCFMBZNH-CQSZACIVSA-N 1 2 315.416 5.269 1 0 DKAFLO COc1ccc(-c2cccc3ccccc32)c2c1C(C)=[NH+][C@H](C)C2 ZINC000064454458 184297784 /nfs/dbraw/zinc/29/77/84/184297784.db2.gz CNJQLNSIIACDJD-CQSZACIVSA-N 1 2 315.416 5.269 1 0 DKAFLO c1cn(Cc2cc(-c3ccccc3)cc(-c3ccccc3)c2)c[nH+]1 ZINC000066101897 184389747 /nfs/dbraw/zinc/38/97/47/184389747.db2.gz FIWGVWWEORUFCL-UHFFFAOYSA-N 1 2 310.400 5.265 1 0 DKAFLO CCC[N@@H+](CC1CC1)c1cc2c(c3c1ccn3C)[C@H]1CC[C@@H]2C1 ZINC000072134064 191046922 /nfs/dbraw/zinc/04/69/22/191046922.db2.gz RWJMIDPIFZZTCK-CVEARBPZSA-N 1 2 308.469 5.169 1 0 DKAFLO CCC[N@H+](CC1CC1)c1cc2c(c3c1ccn3C)[C@H]1CC[C@@H]2C1 ZINC000072134064 191046920 /nfs/dbraw/zinc/04/69/20/191046920.db2.gz RWJMIDPIFZZTCK-CVEARBPZSA-N 1 2 308.469 5.169 1 0 DKAFLO Cc1ccc(CCc2cccc(CCc3ccc(C)cc3)[nH+]2)cc1 ZINC000095585262 185381776 /nfs/dbraw/zinc/38/17/76/185381776.db2.gz AOAOXSUNFXXSGI-UHFFFAOYSA-N 1 2 315.460 5.269 1 0 DKAFLO CCCCn1c2cc(OCC(C)C)ccc2c2cc[nH+]c(C)c21 ZINC000095596730 193447916 /nfs/dbraw/zinc/44/79/16/193447916.db2.gz RGOAWOXUKGTRIN-UHFFFAOYSA-N 1 2 310.441 5.333 1 0 DKAFLO c1cn([C@@H](c2ccccc2)c2ccc3oc4ccccc4c3c2)c[nH+]1 ZINC000096915865 185391346 /nfs/dbraw/zinc/39/13/46/185391346.db2.gz VIANSYZMRWRDQT-QFIPXVFZSA-N 1 2 324.383 5.420 1 0 DKAFLO c1cn([C@H](c2ccccc2)c2ccc3oc4ccccc4c3c2)c[nH+]1 ZINC000096915866 185391490 /nfs/dbraw/zinc/39/14/90/185391490.db2.gz VIANSYZMRWRDQT-JOCHJYFZSA-N 1 2 324.383 5.420 1 0 DKAFLO CC(C)(C)Cn1c[nH+]cc1-c1cccc(OCc2ccccc2)c1 ZINC000103177388 185436978 /nfs/dbraw/zinc/43/69/78/185436978.db2.gz UELBRMVZYVFIOA-UHFFFAOYSA-N 1 2 320.436 5.175 1 0 DKAFLO Cc1[nH+]c(N(c2ccccc2)c2ccccc2)c(C)c(C)c1O ZINC000143962618 186034494 /nfs/dbraw/zinc/03/44/94/186034494.db2.gz QNPFVFXYPHSBPX-UHFFFAOYSA-N 1 2 304.393 5.182 1 0 DKAFLO CC(C)(C)Cc1c(-c2ccc(F)cc2)[nH+]c2ccc(Cl)cn21 ZINC000061921029 184195761 /nfs/dbraw/zinc/19/57/61/184195761.db2.gz HULFCSZRBWIKKS-UHFFFAOYSA-N 1 2 316.807 5.382 3 0 DKAFLO Cc1ccc(-c2[nH+]c3ccc(Cl)cn3c2CC(C)(C)C)cc1 ZINC000061921030 184195784 /nfs/dbraw/zinc/19/57/84/184195784.db2.gz FSQQVWZYNCTAAY-UHFFFAOYSA-N 1 2 312.844 5.552 3 0 DKAFLO Cc1ccn2c(c1)[nH+]c(-c1ccc(F)cc1)c2Cc1ccccc1 ZINC000061921474 184195715 /nfs/dbraw/zinc/19/57/15/184195715.db2.gz FEYADXCPBAZIQA-UHFFFAOYSA-N 1 2 316.379 5.040 3 0 DKAFLO Cc1ccc(Cc2c(-c3ccccc3)[nH+]c3cc(C)ccn32)cc1 ZINC000061921476 184195825 /nfs/dbraw/zinc/19/58/25/184195825.db2.gz XBVDYJHCIZGGQE-UHFFFAOYSA-N 1 2 312.416 5.209 3 0 DKAFLO Cc1ccc2[nH+]c(C3CCCCC3)c(Cc3ccccc3)n2c1 ZINC000072104320 191036783 /nfs/dbraw/zinc/03/67/83/191036783.db2.gz HLCKTLHSYXBSEV-UHFFFAOYSA-N 1 2 304.437 5.281 3 0 DKAFLO CCCc1[nH+]c2c3ccccc3ccn2c1CC1CCCCC1 ZINC000072121493 191041065 /nfs/dbraw/zinc/04/10/65/191041065.db2.gz SNDGTLOTUZDKPM-UHFFFAOYSA-N 1 2 306.453 5.563 3 0 DKAFLO CC(C)(C)Cc1c(C2CCCCC2)[nH+]c2ccc(Cl)cn21 ZINC000072121989 191040208 /nfs/dbraw/zinc/04/02/08/191040208.db2.gz SQCJKNQIIPFVOS-UHFFFAOYSA-N 1 2 304.865 5.624 3 0 DKAFLO CCCc1[nH+]c2c3ccccc3ccn2c1Cc1cccc(F)c1 ZINC000072135003 191046500 /nfs/dbraw/zinc/04/65/00/191046500.db2.gz LPMMDPGNUZBWFX-UHFFFAOYSA-N 1 2 318.395 5.170 3 0 DKAFLO CCCc1[nH+]c2c3ccccc3ccn2c1Cc1ccccc1 ZINC000072136500 191047181 /nfs/dbraw/zinc/04/71/81/191047181.db2.gz FKBNTJYEBFAVDE-UHFFFAOYSA-N 1 2 300.405 5.031 3 0 DKAFLO Cc1ccc(Cc2c(C3CCCCC3)[nH+]c3ccc(C)cn32)cc1 ZINC000072138393 191047612 /nfs/dbraw/zinc/04/76/12/191047612.db2.gz SDRIFQXZZYJTQL-UHFFFAOYSA-N 1 2 318.464 5.590 3 0 DKAFLO CCCc1[nH+]c2c3ccccc3ccn2c1Cc1ccc(C)cc1 ZINC000072139415 191048131 /nfs/dbraw/zinc/04/81/31/191048131.db2.gz LHFBQABSUSLVLP-UHFFFAOYSA-N 1 2 314.432 5.339 3 0 DKAFLO Cc1ccc2[nH+]c(C3CCCCC3)c(Cc3cccc(F)c3)n2c1 ZINC000072139538 191048136 /nfs/dbraw/zinc/04/81/36/191048136.db2.gz RQEFIVNJIKFHKR-UHFFFAOYSA-N 1 2 322.427 5.420 3 0 DKAFLO Cc1ccc2[nH+]c(-c3ccccc3)c(CC3CCCCC3)n2c1 ZINC000072139582 191048608 /nfs/dbraw/zinc/04/86/08/191048608.db2.gz NFEYYCJIYKFHCA-UHFFFAOYSA-N 1 2 304.437 5.433 3 0 DKAFLO Cc1ccc2[nH+]c(C(C)(C)C)c(Cc3cccc(Cl)c3)n2c1 ZINC000072141293 191049888 /nfs/dbraw/zinc/04/98/88/191049888.db2.gz GNACDLMPVPXAHD-UHFFFAOYSA-N 1 2 312.844 5.184 3 0 DKAFLO Clc1ccc2[nH+]c(-c3ccccc3)c(CC3CCCCC3)n2c1 ZINC000095567690 185380344 /nfs/dbraw/zinc/38/03/44/185380344.db2.gz ILGNPSGDTRTNES-UHFFFAOYSA-N 1 2 324.855 5.778 3 0 DKAFLO CCCc1[nH+]c2ccc(Cl)cn2c1Cc1cccc(Cl)c1 ZINC000095567882 185380311 /nfs/dbraw/zinc/38/03/11/185380311.db2.gz VPNJYXDGXIUZLU-UHFFFAOYSA-N 1 2 319.235 5.184 3 0 DKAFLO Cc1ccc2[nH+]c(-c3ccc(F)cc3)c(CC3CCCCC3)n2c1 ZINC000095567997 185380257 /nfs/dbraw/zinc/38/02/57/185380257.db2.gz ASBGPDQRSMZWHE-UHFFFAOYSA-N 1 2 322.427 5.572 3 0 DKAFLO CC(C)(C)[C@@H]1CCSC2=[NH+]CCC[C@]2(c2ccccc2)C1 ZINC000095568944 185380127 /nfs/dbraw/zinc/38/01/27/185380127.db2.gz VRBLLBCCNBTGMC-VQIMIIECSA-N 1 2 301.499 5.306 3 0 DKAFLO CC(C)(C)[C@H]1CCSC2=[NH+]CCC[C@]2(c2ccccc2)C1 ZINC000095568945 185380206 /nfs/dbraw/zinc/38/02/06/185380206.db2.gz VRBLLBCCNBTGMC-QFBILLFUSA-N 1 2 301.499 5.306 3 0 DKAFLO CC(C)(C)c1[nH+]c2ccc(Cl)cn2c1CC1CCCCC1 ZINC000095569113 185380252 /nfs/dbraw/zinc/38/02/52/185380252.db2.gz XXVMWGNAHVHWSJ-UHFFFAOYSA-N 1 2 304.865 5.408 3 0 DKAFLO Cc1ccc2[nH+]c(-c3ccccc3)c(Cc3cccc(F)c3)n2c1 ZINC000095569496 185380354 /nfs/dbraw/zinc/38/03/54/185380354.db2.gz MJYDBAAJNCGEPD-UHFFFAOYSA-N 1 2 316.379 5.040 3 0 DKAFLO Cc1ccc(-c2[nH+]c3ccc(C)cn3c2Cc2ccsc2)cc1 ZINC000095570358 185380546 /nfs/dbraw/zinc/38/05/46/185380546.db2.gz BQRGYCXSWJQKKM-UHFFFAOYSA-N 1 2 318.445 5.270 3 0 DKAFLO Cc1ccc2[nH+]c(C3CCCCC3)c(Cc3ccsc3)n2c1 ZINC000095571151 185380443 /nfs/dbraw/zinc/38/04/43/185380443.db2.gz LBYRBORRHPIPQJ-UHFFFAOYSA-N 1 2 310.466 5.343 3 0 DKAFLO Cc1ccc(-c2[nH+]c3ccc(C)cn3c2CC2CCCCC2)cc1 ZINC000095571204 185380396 /nfs/dbraw/zinc/38/03/96/185380396.db2.gz UMKGXNMKKSTXFK-UHFFFAOYSA-N 1 2 318.464 5.741 3 0 DKAFLO