smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NNC(=S)Nc1cc(F)c(Br)c(F)c1 ZINC000067800221 356886971 /nfs/dbraw/zinc/88/69/71/356886971.db2.gz VIWFPRIMZRZPTD-UHFFFAOYSA-N 0 0 282.113 1.887 30 0 CDACRN CCC[S@@](=O)c1nc(Cl)c(N)c(Cl)n1 ZINC000214490648 1175811835 /nfs/dbraw/zinc/81/18/35/1175811835.db2.gz KDEUGJKURKSXBF-CQSZACIVSA-N 0 0 254.142 1.883 30 0 CDACRN CCOC(=O)[C@H]1CC[C@@H](OS(C)(=O)=O)CC1 ZINC000146090310 342258077 /nfs/dbraw/zinc/25/80/77/342258077.db2.gz ILPLJIXVYSSTFO-KYZUINATSA-N 0 0 250.316 1.085 30 0 CDACRN CCOC(=O)C(=O)Cc1cc(Cl)ncc1[N+](=O)[O-] ZINC000115490532 347438465 /nfs/dbraw/zinc/43/84/65/347438465.db2.gz QMPFDBOEONYNNO-UHFFFAOYSA-N 0 0 272.644 1.318 30 0 CDACRN CCCC[C@H](CO)Nc1nc(NC)ncc1OC ZINC001623331663 1165766274 /nfs/dbraw/zinc/76/62/74/1165766274.db2.gz MRKKUGDWODATMF-SECBINFHSA-N 0 0 254.334 1.490 30 0 CDACRN COC(=O)c1cc2cc(N(CCO)CCO)ccc2o1 ZINC000214494381 1175811830 /nfs/dbraw/zinc/81/18/30/1175811830.db2.gz OWUOKXLZRFTKSX-UHFFFAOYSA-N 0 0 279.292 1.010 30 0 CDACRN COC(=O)c1cc(Br)c(C(=O)OC)cc1N ZINC000040571500 174338508 /nfs/dbraw/zinc/33/85/08/174338508.db2.gz BYLKMWOSPVNYPL-UHFFFAOYSA-N 0 0 288.097 1.605 30 0 CDACRN CC(=O)c1nn(-c2c(F)cccc2F)/c(=N/C#N)s1 ZINC000015444227 356416719 /nfs/dbraw/zinc/41/67/19/356416719.db2.gz BUYGNWVVUPDROO-PTNGSMBKSA-N 0 0 280.259 1.796 30 0 CDACRN CC(C)(C)OC(=O)N[C@]1(C(=O)OC(C)(C)C)C=C[C@H](O)C1 ZINC000115201489 349308127 /nfs/dbraw/zinc/30/81/27/349308127.db2.gz GGGLYASGHCOETQ-ZUZCIYMTSA-N 0 0 299.367 1.912 30 0 CDACRN CSC1=NS(=O)(=O)c2cc(F)ccc2N1C ZINC000015444358 358256596 /nfs/dbraw/zinc/25/65/96/358256596.db2.gz KLVGRUVHFBYSLC-UHFFFAOYSA-N 0 0 260.315 1.683 30 0 CDACRN Nc1cccc(N2CCC=C(N3CCOCC3)C2=O)c1 ZINC000214494862 1160127987 /nfs/dbraw/zinc/12/79/87/1160127987.db2.gz FIFJIPILWLYJNX-UHFFFAOYSA-N 0 0 273.336 1.222 30 0 CDACRN Cc1cc(F)cc(Br)c1S(N)(=O)=O ZINC000036533133 356873761 /nfs/dbraw/zinc/87/37/61/356873761.db2.gz FKDCRYPJMKXXGG-UHFFFAOYSA-N 0 0 268.107 1.544 30 0 CDACRN NNC(=S)Nc1cc(Br)ccc1F ZINC000036752536 356880074 /nfs/dbraw/zinc/88/00/74/356880074.db2.gz HALQACSMVIQBKZ-UHFFFAOYSA-N 0 0 264.123 1.748 30 0 CDACRN NC(=S)NCc1ccc(OC(F)(F)F)cc1 ZINC000033818122 171821517 /nfs/dbraw/zinc/82/15/17/171821517.db2.gz DPMRHKYLADRBQW-UHFFFAOYSA-N 0 0 250.245 1.918 30 0 CDACRN CC(=O)N[C@@H]1CCc2c(C)c(F)cc(N)c2C1=O ZINC000038392889 174140572 /nfs/dbraw/zinc/14/05/72/174140572.db2.gz SEFPQWAVZCZXTK-LLVKDONJSA-N 0 0 250.273 1.350 30 0 CDACRN CCOC(=O)[C@@H](c1ccc(N)cc1)N(C)C(C)=O ZINC000004245354 285854990 /nfs/dbraw/zinc/85/49/90/285854990.db2.gz QIKJWJTZICDQOB-GFCCVEGCSA-N 0 0 250.298 1.351 30 0 CDACRN Cc1cc(Br)c(S(N)(=O)=O)cc1F ZINC000002548782 355974406 /nfs/dbraw/zinc/97/44/06/355974406.db2.gz DXPSIKQSJNFNLJ-UHFFFAOYSA-N 0 0 268.107 1.544 30 0 CDACRN Nc1ccccc1N1CCC=C(N2CCOCC2)C1=O ZINC000214494619 1175809403 /nfs/dbraw/zinc/80/94/03/1175809403.db2.gz KSUXTUAOCISKEL-UHFFFAOYSA-N 0 0 273.336 1.222 30 0 CDACRN CCOC(=O)[C@@H](c1ccc(N)cc1)N1CCCCC1=O ZINC000004245362 356024452 /nfs/dbraw/zinc/02/44/52/356024452.db2.gz VWHRJHRVIMEQSS-CQSZACIVSA-N 0 0 276.336 1.886 30 0 CDACRN NS(=O)(=O)c1c(Cl)cc(F)cc1Br ZINC000036533113 356873794 /nfs/dbraw/zinc/87/37/94/356873794.db2.gz YJQIWWMPGTYXSX-UHFFFAOYSA-N 0 0 288.525 1.889 30 0 CDACRN COC1=NS(=O)(=O)c2cc(Cl)ccc2N1C ZINC000015444374 358256476 /nfs/dbraw/zinc/25/64/76/358256476.db2.gz ZOBOXRBQSXCVNN-UHFFFAOYSA-N 0 0 260.702 1.481 30 0 CDACRN CON(C)C(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C ZINC000004975993 170047771 /nfs/dbraw/zinc/04/77/71/170047771.db2.gz IKRXSZUARJIXLZ-SNVBAGLBSA-N 0 0 274.361 1.946 30 0 CDACRN CCC[C@@H](NC(=O)OC(C)(C)C)[C@H](O)C(=O)NC1CC1 ZINC000071974200 176306328 /nfs/dbraw/zinc/30/63/28/176306328.db2.gz DPFCMHQQTKBKAX-MNOVXSKESA-N 0 0 286.372 1.319 30 0 CDACRN CCOCn1cc([N+](=O)[O-])nc1Br ZINC000059086239 828873264 /nfs/dbraw/zinc/87/32/64/828873264.db2.gz NVQTXTHOUGCEDY-UHFFFAOYSA-N 0 0 250.052 1.548 30 0 CDACRN NS(=O)(=O)c1ccc(Br)c(Cl)c1F ZINC000036533138 172638626 /nfs/dbraw/zinc/63/86/26/172638626.db2.gz NQHLPDSDGOCFQU-UHFFFAOYSA-N 0 0 288.525 1.889 30 0 CDACRN CCOC(=O)CC(=O)Cc1cc(OC)cc(OC)c1 ZINC000036532563 356873830 /nfs/dbraw/zinc/87/38/30/356873830.db2.gz JEFKXPREAHGLBK-UHFFFAOYSA-N 0 0 266.293 1.769 30 0 CDACRN Cc1cc(S(N)(=O)=O)c(F)cc1Br ZINC000036533108 356874011 /nfs/dbraw/zinc/87/40/11/356874011.db2.gz ATYNVCSFRNYKON-UHFFFAOYSA-N 0 0 268.107 1.544 30 0 CDACRN Nc1ccc(Br)cc1C(=O)NC1CC1 ZINC000067796631 357628002 /nfs/dbraw/zinc/62/80/02/357628002.db2.gz HJGALSGTDWHWKU-UHFFFAOYSA-N 0 0 255.115 1.924 30 0 CDACRN Nc1ccc(Br)cc1C(=O)N1CCOCC1 ZINC000029044928 171584358 /nfs/dbraw/zinc/58/43/58/171584358.db2.gz AHBMTGWOWMPZKV-UHFFFAOYSA-N 0 0 285.141 1.504 30 0 CDACRN COC(=O)CC(=O)Cc1cc(OC)cc(OC)c1 ZINC000015443405 358258862 /nfs/dbraw/zinc/25/88/62/358258862.db2.gz GWQWSTKILKABHU-UHFFFAOYSA-N 0 0 252.266 1.379 30 0 CDACRN O=c1ccccn1-c1ccc(Br)cn1 ZINC000261492375 296532989 /nfs/dbraw/zinc/53/29/89/296532989.db2.gz WIOXXTHZFXKJBL-UHFFFAOYSA-N 0 0 251.083 1.995 30 0 CDACRN CC(=O)c1nn(-c2cccc(F)c2)/c(=N/C#N)s1 ZINC000015444223 170667527 /nfs/dbraw/zinc/66/75/27/170667527.db2.gz GUBIOUVTTNWHFX-KAMYIIQDSA-N 0 0 262.269 1.657 30 0 CDACRN NS(=O)(=O)c1c(F)cc(Cl)cc1Br ZINC000036533112 295286736 /nfs/dbraw/zinc/28/67/36/295286736.db2.gz GUHSTTPNPWDEJZ-UHFFFAOYSA-N 0 0 288.525 1.889 30 0 CDACRN NS(=O)(=O)c1c(F)cc(Br)cc1Cl ZINC000036533160 295286494 /nfs/dbraw/zinc/28/64/94/295286494.db2.gz ZEOFHVYQZLFLQO-UHFFFAOYSA-N 0 0 288.525 1.889 30 0 CDACRN Nc1ccc2c(c1)[C@H](O)n1nc(C(F)(F)F)nc1S2 ZINC000004245264 356024232 /nfs/dbraw/zinc/02/42/32/356024232.db2.gz RAQCPRRDDFNCDI-ZETCQYMHSA-N 0 0 288.254 1.883 30 0 CDACRN CCOC(=O)[C@H](c1ccc(N)cc1)N(C)C(C)=O ZINC000004245355 390150731 /nfs/dbraw/zinc/15/07/31/390150731.db2.gz QIKJWJTZICDQOB-LBPRGKRZSA-N 0 0 250.298 1.351 30 0 CDACRN CCCCCNC1=NS(=O)(=O)c2ccccc2N1C ZINC000015444363 356416629 /nfs/dbraw/zinc/41/66/29/356416629.db2.gz GHMRFYNRAVFLSH-UHFFFAOYSA-N 0 0 281.381 1.961 30 0 CDACRN Cc1nc2ccc(N)cn2c1-c1csc(=NN)[nH]1 ZINC000004244096 282061682 /nfs/dbraw/zinc/06/16/82/282061682.db2.gz QNKPYCCUKQEBCR-UHFFFAOYSA-N 0 0 260.326 1.634 30 0 CDACRN CCOC(=O)c1cc2n(n1)CCN(C(=O)OC(C)(C)C)C2 ZINC000230832596 333226651 /nfs/dbraw/zinc/22/66/51/333226651.db2.gz OQLFGYLWUVQSNM-UHFFFAOYSA-N 0 0 295.339 1.811 30 0 CDACRN NNC(=S)NCc1ccc(OC(F)(F)F)cc1 ZINC000067800239 356964984 /nfs/dbraw/zinc/96/49/84/356964984.db2.gz TXXWOXLMCGLVCB-UHFFFAOYSA-N 0 0 265.260 1.423 30 0 CDACRN CCOC(=O)[C@H](c1ccc(N)cc1)N1CCCCC1=O ZINC000004245363 356023894 /nfs/dbraw/zinc/02/38/94/356023894.db2.gz VWHRJHRVIMEQSS-AWEZNQCLSA-N 0 0 276.336 1.886 30 0 CDACRN Cc1nc2nc(C)ccn2c1-c1csc(=NN)[nH]1 ZINC000004244085 279144586 /nfs/dbraw/zinc/14/45/86/279144586.db2.gz KHYRBBBVTRMNRW-UHFFFAOYSA-N 0 0 260.326 1.755 30 0 CDACRN CCC[S@](=O)c1nc(Cl)c(N)c(Cl)n1 ZINC000214490702 1175812171 /nfs/dbraw/zinc/81/21/71/1175812171.db2.gz KDEUGJKURKSXBF-AWEZNQCLSA-N 0 0 254.142 1.883 30 0 CDACRN CNC1=NS(=O)(=O)c2cc(Cl)ccc2N1C ZINC000015444357 358256592 /nfs/dbraw/zinc/25/65/92/358256592.db2.gz UDWHLVRPPOZSAO-UHFFFAOYSA-N 0 0 259.718 1.054 30 0 CDACRN CCOC(=O)[C@@H](c1ccc(O)cc1)N(C)C(C)=O ZINC000004290872 390151674 /nfs/dbraw/zinc/15/16/74/390151674.db2.gz MJSQWVRPCZVUCY-GFCCVEGCSA-N 0 0 251.282 1.475 30 0 CDACRN CS(=O)(=O)c1cc(I)ccn1 ZINC000116084618 286632390 /nfs/dbraw/zinc/63/23/90/286632390.db2.gz CLEZFMGDHPGYJJ-UHFFFAOYSA-N 0 0 283.090 1.090 30 0 CDACRN CC(=O)N1CCN(C(=O)c2cc(Cl)ccc2N)CC1 ZINC000022209550 171373117 /nfs/dbraw/zinc/37/31/17/171373117.db2.gz FJMPKXKYSVMJID-UHFFFAOYSA-N 0 0 281.743 1.227 30 0 CDACRN CCC[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)NC1CC1 ZINC000071974201 176306369 /nfs/dbraw/zinc/30/63/69/176306369.db2.gz DPFCMHQQTKBKAX-GHMZBOCLSA-N 0 0 286.372 1.319 30 0 CDACRN CCOCCCNC1=NS(=O)(=O)c2ccccc2N1C ZINC000015444404 358255979 /nfs/dbraw/zinc/25/59/79/358255979.db2.gz YLVRYUQLDIOMDF-UHFFFAOYSA-N 0 0 297.380 1.197 30 0 CDACRN CCCS(=O)(=O)c1nc(Cl)c(N)c(Cl)n1 ZINC000214490776 1158797947 /nfs/dbraw/zinc/79/79/47/1158797947.db2.gz IAFUOZLISGJFFQ-UHFFFAOYSA-N 0 0 270.141 1.549 30 0 CDACRN Nc1nncc(-c2cccc(Br)c2)n1 ZINC000004298963 397720880 /nfs/dbraw/zinc/72/08/80/397720880.db2.gz DARAPQTZAJNROL-UHFFFAOYSA-N 0 0 251.087 1.883 30 0 CDACRN NS(=O)(=O)c1cc(F)c(Br)cc1Cl ZINC000036533158 295287011 /nfs/dbraw/zinc/28/70/11/295287011.db2.gz VXEDMCUBYQKORN-UHFFFAOYSA-N 0 0 288.525 1.889 30 0 CDACRN Nc1ccccc1S(=O)(=O)NCc1cccnc1 ZINC000002522966 375189695 /nfs/dbraw/zinc/18/96/95/375189695.db2.gz ZVFURJSPIFYAGF-UHFFFAOYSA-N 0 0 263.322 1.142 30 0 CDACRN COc1ccc(-n2nnnc2C(F)(F)F)cc1C=O ZINC000038979650 174160627 /nfs/dbraw/zinc/16/06/27/174160627.db2.gz YQNRPEFJKQVSNX-UHFFFAOYSA-N 0 0 272.186 1.502 30 0 CDACRN Cc1cc(C)c(S(N)(=O)=O)c(Br)c1 ZINC000036533132 291822829 /nfs/dbraw/zinc/82/28/29/291822829.db2.gz CMUGUBHOVGLTNX-UHFFFAOYSA-N 0 0 264.144 1.713 30 0 CDACRN CC(=O)c1nn(-c2cccc(C)c2)/c(=N/C#N)s1 ZINC000015444229 356416636 /nfs/dbraw/zinc/41/66/36/356416636.db2.gz MNNZDFFAGGGMLN-OWBHPGMISA-N 0 0 258.306 1.827 30 0 CDACRN Cc1c(F)c(Br)ccc1S(N)(=O)=O ZINC000036533154 390411379 /nfs/dbraw/zinc/41/13/79/390411379.db2.gz NEKMWALUFKPMDZ-UHFFFAOYSA-N 0 0 268.107 1.544 30 0 CDACRN NNC(=S)Nc1ccc(F)c(Br)c1 ZINC000067800277 175792765 /nfs/dbraw/zinc/79/27/65/175792765.db2.gz BIGJIMWPOHSZQY-UHFFFAOYSA-N 0 0 264.123 1.748 30 0 CDACRN COC(=O)COc1ccccc1I ZINC000035234323 172073693 /nfs/dbraw/zinc/07/36/93/172073693.db2.gz GUWJBVMGRNLEJN-UHFFFAOYSA-N 0 0 292.072 1.843 30 0 CDACRN Cc1cc(F)c(S(N)(=O)=O)c(Br)c1 ZINC000036533152 291912039 /nfs/dbraw/zinc/91/20/39/291912039.db2.gz NIDDSGOCFRUJMJ-UHFFFAOYSA-N 0 0 268.107 1.544 30 0 CDACRN Nc1ccc2c(c1)[C@@H](O)n1nc(C(F)(F)F)nc1S2 ZINC000004245265 390150915 /nfs/dbraw/zinc/15/09/15/390150915.db2.gz RAQCPRRDDFNCDI-SSDOTTSWSA-N 0 0 288.254 1.883 30 0 CDACRN CCOC(=O)c1cnc2cccc(C(F)(F)F)n2c1=O ZINC000260515790 397603935 /nfs/dbraw/zinc/60/39/35/397603935.db2.gz ROGTXUCBKXNFAB-UHFFFAOYSA-N 0 0 286.209 1.890 30 0 CDACRN CCOC(=O)[C@H](c1ccc(O)cc1)N(C)C(C)=O ZINC000004290873 390151682 /nfs/dbraw/zinc/15/16/82/390151682.db2.gz MJSQWVRPCZVUCY-LBPRGKRZSA-N 0 0 251.282 1.475 30 0 CDACRN Nc1c2c(ccc1I)COC2=O ZINC000004245249 295347349 /nfs/dbraw/zinc/34/73/49/295347349.db2.gz RJZZPOHAUQKGJS-UHFFFAOYSA-N 0 0 275.045 1.544 30 0 CDACRN CC(=O)Nc1cc2nc(N)sc2cc1NC(C)=O ZINC000000194557 277064198 /nfs/dbraw/zinc/06/41/98/277064198.db2.gz ZMLAHHFSYPCMNW-UHFFFAOYSA-N 0 0 264.310 1.795 30 0 CDACRN NNC(=S)Nc1cccc(OC(F)(F)F)c1 ZINC000034940194 356824565 /nfs/dbraw/zinc/82/45/65/356824565.db2.gz YZRDHAMTLGOOIA-UHFFFAOYSA-N 0 0 251.233 1.745 30 0 CDACRN O=c1[nH]c2cccnc2n1-c1ccc2c(c1)OCO2 ZINC000137306415 1176066512 /nfs/dbraw/zinc/06/65/12/1176066512.db2.gz QPSXAAGDASBOCX-UHFFFAOYSA-N 0 0 255.233 1.443 30 0 CDACRN