smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1I ZINC000000537850 482528463 /nfs/dbraw/zinc/52/84/63/482528463.db2.gz XQFRJNBWHJMXHO-VQVTYTSYSA-N 0 0 354.100 -1.218 50 0 in-vitro FAAARN CC(=O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000000598966 483248416 /nfs/dbraw/zinc/24/84/16/483248416.db2.gz AUFUWRKPQLGTGF-PYJNHQTQSA-N 0 0 370.314 -1.140 50 0 FAAARN Cn1c2ncn(Cc3nc(N)nc(N4CCOCC4)n3)c2c(=O)n(C)c1=O ZINC000000717443 527126419 /nfs/dbraw/zinc/12/64/19/527126419.db2.gz GNXGSMULHTZJIK-UHFFFAOYSA-N 0 0 373.377 -1.914 50 0 FAAARN CCOC(=O)Cn1c(=O)c2c(nc(N3CCOCC3)n2C)n(C)c1=O ZINC000000822937 210275831 /nfs/dbraw/zinc/27/58/31/210275831.db2.gz GXHBBVOBKJURCM-UHFFFAOYSA-N 0 0 351.363 -1.167 50 0 FAAARN COC(=O)C1CCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1 ZINC000000892816 482528664 /nfs/dbraw/zinc/52/86/64/482528664.db2.gz QXHFXMLCKREZSJ-UHFFFAOYSA-N 0 0 363.374 -1.155 50 0 FAAARN Cn1c(SCC(=O)N2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000001024275 482529449 /nfs/dbraw/zinc/52/94/49/482529449.db2.gz SPUHCLJEHZUIOH-UHFFFAOYSA-N 0 0 353.404 -1.078 50 0 FAAARN Cn1c2ncn(C[C@H](O)COc3ccccc3C(N)=O)c2c(=O)n(C)c1=O ZINC000001037149 210304787 /nfs/dbraw/zinc/30/47/87/210304787.db2.gz CFGAWHONXUUBHM-JTQLQIEISA-N 0 0 373.369 -1.028 50 0 FAAARN Cn1c2ncn(C[C@@H](O)COc3ccccc3C(N)=O)c2c(=O)n(C)c1=O ZINC000001037150 206857338 /nfs/dbraw/zinc/85/73/38/206857338.db2.gz CFGAWHONXUUBHM-SNVBAGLBSA-N 0 0 373.369 -1.028 50 0 FAAARN COC(=O)Cn1ncnc1Sc1nc2c(c(=O)n(C)c(=O)n2C)n1C ZINC000001073540 483689658 /nfs/dbraw/zinc/68/96/58/483689658.db2.gz XZFCGLZEYSZYKB-UHFFFAOYSA-N 0 0 365.375 -1.114 50 0 FAAARN O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1I ZINC000001081238 210314601 /nfs/dbraw/zinc/31/46/01/210314601.db2.gz RKSLVDIXBGWPIS-UAKXSSHOSA-N 0 0 370.099 -2.247 50 0 FAAARN Cn1c2[nH]c(N3CCN(C(=O)[C@H]4CCCO4)CC3)nc2c(=O)n(C)c1=O ZINC000001406378 210349608 /nfs/dbraw/zinc/34/96/08/210349608.db2.gz BWSNTJIGMNTGDK-SNVBAGLBSA-N 0 0 362.390 -1.212 50 0 FAAARN Cn1c2[nH]c(N3CCN(C(=O)[C@@H]4CCCO4)CC3)nc2c(=O)n(C)c1=O ZINC000001406382 482528548 /nfs/dbraw/zinc/52/85/48/482528548.db2.gz BWSNTJIGMNTGDK-JTQLQIEISA-N 0 0 362.390 -1.212 50 0 FAAARN CCNC(=S)N1CCN(c2nc3c([nH]2)n(C)c(=O)n(C)c3=O)CC1 ZINC000001406399 204003984 /nfs/dbraw/zinc/00/39/84/204003984.db2.gz QNJQOFOKROVNCP-UHFFFAOYSA-N 0 0 351.436 -1.023 50 0 FAAARN COc1cc2ccc(=O)oc2c(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1O ZINC000001784491 482704449 /nfs/dbraw/zinc/70/44/49/482704449.db2.gz CRSFLLTWRCYNNX-WNQTUKNSSA-N 0 0 370.310 -1.314 50 0 biogenic,in-vitro FAAARN COCCn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000001838637 483018996 /nfs/dbraw/zinc/01/89/96/483018996.db2.gz ICMCZXUVRLIIEU-UHFFFAOYSA-N 0 0 350.379 -1.229 50 0 FAAARN Nc1nc2c(nc(Br)n2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000002083275 482528653 /nfs/dbraw/zinc/52/86/53/482528653.db2.gz ASUCSHXLTWZYBA-SFOZADRHSA-N 0 0 362.140 -1.924 50 0 FAAARN Nc1nc2c(nc(N3CCOCC3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000002090819 206152828 /nfs/dbraw/zinc/15/28/28/206152828.db2.gz BNDIZWMKIIMLTJ-WOUKDFQISA-N 0 0 368.350 -2.850 50 0 FAAARN CO[C@@H]1O[C@@H](COC(=O)CNC(=O)OC(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O ZINC000002138640 483533058 /nfs/dbraw/zinc/53/30/58/483533058.db2.gz NWZJNQQHMPANAH-WZQZWDJBSA-N 0 0 351.352 -1.492 50 0 FAAARN CN1CCN(c2nc3c(nc[nH]c3=O)n2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)CC1 ZINC000002151124 482529718 /nfs/dbraw/zinc/52/97/18/482529718.db2.gz ULNYWSYTZHUVLX-AEHQLWAISA-N 0 0 366.378 -2.517 50 0 FAAARN NS(=O)(=O)c1ccc(NC(=O)CCC(=O)N(CCO)CCO)cc1 ZINC000002371971 483706296 /nfs/dbraw/zinc/70/62/96/483706296.db2.gz XRQSNBIYBVIHNX-UHFFFAOYSA-N 0 0 359.404 -1.134 50 0 FAAARN O=C1C=CC(=O)N1CCOCCOCCOCCN1C(=O)C=CC1=O ZINC000002387138 482528904 /nfs/dbraw/zinc/52/89/04/482528904.db2.gz OYRSKXCXEFLTEY-UHFFFAOYSA-N 0 0 352.343 -1.114 50 0 in-vitro FAAARN O=C(CCC(=O)N[C@@H]1CCS(=O)(=O)C1)N[C@@H]1CCS(=O)(=O)C1 ZINC000002477828 483716260 /nfs/dbraw/zinc/71/62/60/483716260.db2.gz NDROSRWVRJKOLS-NXEZZACHSA-N 0 0 352.434 -1.627 50 0 FAAARN Nc1nc2c(nc(Br)n2[C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000002565315 482530159 /nfs/dbraw/zinc/53/01/59/482530159.db2.gz ASUCSHXLTWZYBA-REZRJACNSA-N 0 0 362.140 -1.924 50 0 FAAARN O=c1[nH]c2c(nc(Br)n2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000002571374 483716988 /nfs/dbraw/zinc/71/69/88/483716988.db2.gz YLAPSBFYSPSPLA-SFOZADRHSA-N 0 0 363.124 -2.213 50 0 FAAARN Cn1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3cnn(C)c3)CC2)cn1 ZINC000002803302 219467160 /nfs/dbraw/zinc/46/71/60/219467160.db2.gz XVYZYMWOEBMDGM-UHFFFAOYSA-N 0 0 374.448 -1.151 50 0 FAAARN CC(CO)(CO)NC(=O)C(F)(F)C(F)(F)C(=O)NC(C)(CO)CO ZINC000002995964 482531012 /nfs/dbraw/zinc/53/10/12/482531012.db2.gz IFPLCSAVGQUXED-UHFFFAOYSA-N 0 0 364.292 -2.024 50 0 FAAARN O=C(NCCO)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccccc1 ZINC000003016128 219481672 /nfs/dbraw/zinc/48/16/72/219481672.db2.gz RAJHZXKEQVIRNO-ZDUSSCGKSA-N 0 0 371.415 -1.352 50 0 FAAARN O=C(NCCO)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccccc1 ZINC000003016130 482536977 /nfs/dbraw/zinc/53/69/77/482536977.db2.gz RAJHZXKEQVIRNO-CYBMUJFWSA-N 0 0 371.415 -1.352 50 0 FAAARN NS(=O)(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)CCC2=O)cc1 ZINC000003118078 206958380 /nfs/dbraw/zinc/95/83/80/206958380.db2.gz DXRMABNEBCIDKD-UHFFFAOYSA-N 0 0 369.355 -1.035 50 0 FAAARN Cn1c(N)c(C(=O)COC(=O)c2cc(=O)[nH]c(=O)[nH]2)c(=O)n(C)c1=O ZINC000003233053 483722683 /nfs/dbraw/zinc/72/26/83/483722683.db2.gz KOKNRSGUPSCPOL-UHFFFAOYSA-N 0 0 351.275 -2.918 50 0 FAAARN Cn1c(N)c(C(=O)COC(=O)CNC(=O)c2ccccc2)c(=O)n(C)c1=O ZINC000003234210 483722758 /nfs/dbraw/zinc/72/27/58/483722758.db2.gz HYTMLVLOUXUQQJ-UHFFFAOYSA-N 0 0 374.353 -1.178 50 0 FAAARN C[C@]1(NC(=O)C(=O)N[C@@]2(C)CCS(=O)(=O)C2)CCS(=O)(=O)C1 ZINC000003245159 219494090 /nfs/dbraw/zinc/49/40/90/219494090.db2.gz SDLWOYXXQFUFJE-RYUDHWBXSA-N 0 0 352.434 -1.627 50 0 FAAARN C[C@@]1(NC(=O)C(=O)N[C@]2(C)CCS(=O)(=O)C2)CCS(=O)(=O)C1 ZINC000003245160 204085087 /nfs/dbraw/zinc/08/50/87/204085087.db2.gz SDLWOYXXQFUFJE-VXGBXAGGSA-N 0 0 352.434 -1.627 50 0 FAAARN CN(C(=O)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 ZINC000003257233 206964096 /nfs/dbraw/zinc/96/40/96/206964096.db2.gz MWWGVRDHBBLBBI-NXEZZACHSA-N 0 0 352.434 -1.723 50 0 FAAARN CCc1nnc(SCC(=O)N2CCNC(=O)[C@H]2CC(=O)OC)n1N ZINC000003315849 483722643 /nfs/dbraw/zinc/72/26/43/483722643.db2.gz TZMDLBDCYKMCIJ-MRVPVSSYSA-N 0 0 356.408 -1.464 50 0 FAAARN CCc1nnc(SCC(=O)N2CCNC(=O)[C@@H]2CC(=O)OC)n1N ZINC000003315851 483722898 /nfs/dbraw/zinc/72/28/98/483722898.db2.gz TZMDLBDCYKMCIJ-QMMMGPOBSA-N 0 0 356.408 -1.464 50 0 FAAARN Nc1c(=O)[nH]c(=O)[nH]c1C(=O)OCC(=O)NCc1ccc2c(c1)OCO2 ZINC000003434395 483723370 /nfs/dbraw/zinc/72/33/70/483723370.db2.gz BCIDDZGYKUMWOP-UHFFFAOYSA-N 0 0 362.298 -1.153 50 0 FAAARN O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1I ZINC000003586101 482530792 /nfs/dbraw/zinc/53/07/92/482530792.db2.gz XQFRJNBWHJMXHO-ACZMJKKPSA-N 0 0 354.100 -1.218 50 0 in-vitro FAAARN CCS(=O)(=O)c1nnnn1CCn1nnnc1S(=O)(=O)CC ZINC000003628982 483080957 /nfs/dbraw/zinc/08/09/57/483080957.db2.gz WZCYMSDJNBAHKW-UHFFFAOYSA-N 0 0 350.386 -2.053 50 0 FAAARN COc1cc(/C=C/CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000003779261 482532811 /nfs/dbraw/zinc/53/28/11/482532811.db2.gz QJVXKWHHAMZTBY-GCPOEHJPSA-N 0 0 372.370 -1.112 50 0 biogenic,in-vitro FAAARN OC[C@H]1O[C@@H](n2cnc3c2ncnc3N[C@H]2CCC[C@@H]2O)[C@H](O)[C@@H]1O ZINC000003794575 482532426 /nfs/dbraw/zinc/53/24/26/482532426.db2.gz GYWXTRVEUURNEW-TVDBPQCTSA-N 0 0 351.363 -1.237 50 0 investigational FAAARN O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I ZINC000003834173 482707881 /nfs/dbraw/zinc/70/78/81/482707881.db2.gz XQFRJNBWHJMXHO-RRKCRQDMSA-N 0 0 354.100 -1.218 50 0 biogenic,world FAAARN CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000003843198 482532954 /nfs/dbraw/zinc/53/29/54/482532954.db2.gz AUFUWRKPQLGTGF-FMKGYKFTSA-N 0 0 370.314 -1.140 50 0 fda FAAARN CCOC(=O)CNC(=O)C[C@H](C(=O)OCC)c1cn(C)c(=O)n(C)c1=O ZINC000003844367 204112223 /nfs/dbraw/zinc/11/22/23/204112223.db2.gz MPNNOLMALBFESP-JTQLQIEISA-N 0 0 369.374 -1.200 50 0 FAAARN CCOC(=O)CNC(=O)C[C@@H](C(=O)OCC)c1cn(C)c(=O)n(C)c1=O ZINC000003844368 482533058 /nfs/dbraw/zinc/53/30/58/482533058.db2.gz MPNNOLMALBFESP-SNVBAGLBSA-N 0 0 369.374 -1.200 50 0 FAAARN Nc1nc2c(nc(Br)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000003881603 482533092 /nfs/dbraw/zinc/53/30/92/482533092.db2.gz ASUCSHXLTWZYBA-UMMCILCDSA-N 0 0 362.140 -1.924 50 0 in-vitro FAAARN OCCN1CCOCCOCCN(CCO)CCOCCOCC1 ZINC000003895812 483085387 /nfs/dbraw/zinc/08/53/87/483085387.db2.gz BLLWTTRFRPIAAV-UHFFFAOYSA-N 0 0 350.456 -1.345 50 0 FAAARN CC(=O)Nc1ccc(NC(C)=O)c(N[C@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O)c1 ZINC000003998978 209406450 /nfs/dbraw/zinc/40/64/50/209406450.db2.gz FSQKTXGKIAMOHZ-QCODTGAPSA-N 0 0 369.374 -1.185 50 0 FAAARN CC(=O)Nc1ccc(NC(C)=O)c(N[C@@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O)c1 ZINC000003998979 204116563 /nfs/dbraw/zinc/11/65/63/204116563.db2.gz FSQKTXGKIAMOHZ-OXGONZEZSA-N 0 0 369.374 -1.185 50 0 FAAARN CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000004011869 210079688 /nfs/dbraw/zinc/07/96/88/210079688.db2.gz AUFUWRKPQLGTGF-VZZFWQQMSA-N 0 0 370.314 -1.140 50 0 FAAARN Nc1nc2c(nc(Br)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000004012914 482532721 /nfs/dbraw/zinc/53/27/21/482532721.db2.gz ASUCSHXLTWZYBA-VCAJRUBLSA-N 0 0 362.140 -1.924 50 0 in-vitro FAAARN Nc1nc2c(nc(Br)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000004012915 482532819 /nfs/dbraw/zinc/53/28/19/482532819.db2.gz ASUCSHXLTWZYBA-AJFJRRQVSA-N 0 0 362.140 -1.924 50 0 in-vitro FAAARN Nc1nc2c(nc(Br)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000004012916 482532573 /nfs/dbraw/zinc/53/25/73/482532573.db2.gz ASUCSHXLTWZYBA-WCHFOYDZSA-N 0 0 362.140 -1.924 50 0 FAAARN O=c1[nH]cnc2c1nc(N1CCCCC1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000004018108 483723854 /nfs/dbraw/zinc/72/38/54/483723854.db2.gz RLJFXPQTJCNTCL-AGSIJNCFSA-N 0 0 351.363 -1.279 50 0 FAAARN O=c1[nH]cnc2c1nc(N1CCCCC1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000004018110 204117735 /nfs/dbraw/zinc/11/77/35/204117735.db2.gz RLJFXPQTJCNTCL-ZMZKGCHWSA-N 0 0 351.363 -1.279 50 0 FAAARN COc1cc2ccc(=O)oc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O ZINC000004027246 482532528 /nfs/dbraw/zinc/53/25/28/482532528.db2.gz CRSFLLTWRCYNNX-QBNNUVSCSA-N 0 0 370.310 -1.314 50 0 biogenic,in-vitro FAAARN COc1cc(C=O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O ZINC000004042950 483723634 /nfs/dbraw/zinc/72/36/34/483723634.db2.gz DHSJSCKOXMSVNH-OXGONZEZSA-N 0 0 355.343 -1.170 50 0 FAAARN COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000004082214 482532473 /nfs/dbraw/zinc/53/24/73/482532473.db2.gz SGTCGCCQZOUMJJ-YMILTQATSA-N 0 0 354.311 -1.020 50 0 biogenic,in-vitro FAAARN 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