smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@]1(c2ccccc2)O[C@]1(C)C(=O)Sc1ccccc1 ZINC000001557927 230366891 /nfs/dbraw/zinc/36/68/91/230366891.db2.gz VFAGRHYULQWZDB-IAGOWNOFSA-N 0 0 284.380 4.010 40 30 CIEBRN Cc1[nH]c2ccccc2c1/C=C1\Cc2ccccc2C1=O ZINC000409372220 230413687 /nfs/dbraw/zinc/41/36/87/230413687.db2.gz PNWZPVYTZAJCFH-SDNWHVSQSA-N 0 0 273.335 4.299 40 30 CIEBRN COc1ccccc1/N=C\c1c(O)ccc2ccccc21 ZINC000096006203 185062899 /nfs/dbraw/zinc/06/28/99/185062899.db2.gz JWZBXRAHIARYPU-UNOMPAQXSA-N 0 0 277.323 4.305 40 30 CIEBRN CCc1ccc(C(=O)C=CNc2ccccc2F)cc1 ZINC000409092036 529589858 /nfs/dbraw/zinc/58/98/58/529589858.db2.gz XCXDQCDNPPWNPK-VAWYXSNFSA-N 0 0 269.319 4.197 40 30 CIEBRN Cc1cc2c(cc1C#N)[C@H](C)CC(C)(C)N2C(C)C ZINC000223775354 136584259 /nfs/dbraw/zinc/58/42/59/136584259.db2.gz SNFUSJSDBLDTQR-CYBMUJFWSA-N 0 0 256.393 4.367 40 30 CIEBRN CCN(CC)c1ccc(/N=C\c2ccc(N(C)C)cc2)cc1 ZINC000104358130 185983055 /nfs/dbraw/zinc/98/30/55/185983055.db2.gz PVGCAZUDSGRRLD-HKWRFOASSA-N 0 0 295.430 4.349 40 30 CIEBRN N#Cc1ccc2oc(-c3ccccc3Br)nc2c1 ZINC000216791655 189706549 /nfs/dbraw/zinc/70/65/49/189706549.db2.gz FHYADRPMCMGEHS-UHFFFAOYSA-N 0 0 299.127 4.129 40 30 CIEBRN CC[C@@H](C)n1c(C#N)cc(N)c1Oc1ccc(C)cc1 ZINC000225880428 189766908 /nfs/dbraw/zinc/76/69/08/189766908.db2.gz LFVGUXANEGPUCZ-GFCCVEGCSA-N 0 0 269.348 4.014 40 30 CIEBRN CC[C@H](C)n1c(C#N)ccc1CCc1ccccc1 ZINC000226028489 189768584 /nfs/dbraw/zinc/76/85/84/189768584.db2.gz WOLSTPKIRPMLCX-AWEZNQCLSA-N 0 0 252.361 4.116 40 30 CIEBRN OCCCCCCCCC#CCCCCCCCCO ZINC000261828216 190044435 /nfs/dbraw/zinc/04/44/35/190044435.db2.gz HQLKAXZWNFIYPU-UHFFFAOYSA-N 0 0 282.468 4.436 40 30 CIEBRN Cc1ccc(NC(=O)O/N=C/c2ccccc2Cl)cc1 ZINC000000315469 169606363 /nfs/dbraw/zinc/60/63/63/169606363.db2.gz VAQVKNLKJHTBEJ-LICLKQGHSA-N 0 0 288.734 4.231 40 30 CIEBRN Cc1ccc(C)c(NC(=S)NCc2ccccc2)c1 ZINC000000336358 169610148 /nfs/dbraw/zinc/61/01/48/169610148.db2.gz YGPPDXUHOWZEII-UHFFFAOYSA-N 0 0 270.401 4.201 40 30 CIEBRN N#CC(F)(F)c1nc2ccccc2n1C1CCCCC1 ZINC000242575064 256698197 /nfs/dbraw/zinc/69/81/97/256698197.db2.gz NQOAKGJGZQBMJQ-UHFFFAOYSA-N 0 0 275.302 4.157 40 30 CIEBRN C=CCOc1ccc(CNc2ccc(CC)cc2)cc1 ZINC000020556712 256798866 /nfs/dbraw/zinc/79/88/66/256798866.db2.gz HVDCFMKODBAYEB-UHFFFAOYSA-N 0 0 267.372 4.426 40 30 CIEBRN O=C(/C=C/C=C/c1ccccc1)CCc1ccccc1 ZINC000001538308 169712034 /nfs/dbraw/zinc/71/20/34/169712034.db2.gz OWMJDOUOHDOUFG-FNCQTZNRSA-N 0 0 262.352 4.458 40 30 biogenic,in-vivo CIEBRN C=C[C@]1(c2ccc3ccccc3c2)OC[C@@H](CC)O1 ZINC000001644410 169732240 /nfs/dbraw/zinc/73/22/40/169732240.db2.gz TYNMRKHQEUSCGK-SJORKVTESA-N 0 0 254.329 4.004 40 30 CIEBRN COC=Nc1ccc(NN=C2C=C(C)C=CC2=O)cc1 ZINC000004529990 169978903 /nfs/dbraw/zinc/97/89/03/169978903.db2.gz IOJXWYSAFSIHPU-VZZLQLFRSA-N 0 0 269.304 4.422 40 30 CIEBRN Cc1c(Cl)cccc1NN=Cc1ccc([N+](=O)[O-])cc1 ZINC000004548061 169982476 /nfs/dbraw/zinc/98/24/76/169982476.db2.gz KRROFUDLPZFQPT-CXUHLZMHSA-N 0 0 289.722 4.003 40 30 CIEBRN c1ccc(/N=C2\Oc3ccccc3[C@H]3SCCCN23)cc1 ZINC000004967426 170046616 /nfs/dbraw/zinc/04/66/16/170046616.db2.gz GUYSTWASCOATJS-OTZFSBHDSA-N 0 0 296.395 4.204 40 30 CIEBRN Cc1cccc2c(C)cc(NN=Cc3cccs3)nc12 ZINC000005006913 170054300 /nfs/dbraw/zinc/05/43/00/170054300.db2.gz WGWCRTJONJUYON-LICLKQGHSA-N 0 0 281.384 4.359 40 30 CIEBRN COc1ccc(Cl)cc1/C=C\C=N/c1ccccc1O ZINC000005030988 170058397 /nfs/dbraw/zinc/05/83/97/170058397.db2.gz IUJOKMCEJJMNGO-CGGMAVBGSA-N 0 0 287.746 4.470 40 30 CIEBRN C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)N[C@@H](C)c1ccccc1)C2 ZINC000005041302 170059754 /nfs/dbraw/zinc/05/97/54/170059754.db2.gz VLPXYKQCRKJVMZ-AXHNFQJDSA-N 0 0 283.415 4.246 40 30 CIEBRN O=C1C(OCc2ccccc2)=CC/C1=C\c1ccccc1 ZINC000005048852 170060955 /nfs/dbraw/zinc/06/09/55/170060955.db2.gz SDNLBHFDMVVQTH-GHRIWEEISA-N 0 0 276.335 4.144 40 30 CIEBRN Cc1ccc(C(=O)/C=C/c2cccc(F)c2)cc1C ZINC000005129015 170069212 /nfs/dbraw/zinc/06/92/12/170069212.db2.gz ZIPWBWMKWOPULU-VQHVLOKHSA-N 0 0 254.304 4.339 40 30 CIEBRN Fc1ccc(C=NN=c2[nH]c3ccccc3s2)c(F)c1 ZINC000005161288 170072080 /nfs/dbraw/zinc/07/20/80/170072080.db2.gz PIOFNSDKNNNJPG-CAOOACKPSA-N 0 0 289.310 4.021 40 30 CIEBRN Brc1ccccc1/N=C/C#Cc1ccccc1 ZINC000005600976 170118404 /nfs/dbraw/zinc/11/84/04/170118404.db2.gz VUMIMSOYCVEFAL-SFQUDFHCSA-N 0 0 284.156 4.203 40 30 CIEBRN Cc1ccc(NN=Cc2cccc(C(F)(F)F)c2)cc1 ZINC000006029912 170169988 /nfs/dbraw/zinc/16/99/88/170169988.db2.gz BHXJRBPOYJLTML-VXLYETTFSA-N 0 0 278.277 4.460 40 30 CIEBRN C=C(C)CNC(=S)Nc1ccc(Oc2ccccc2)cc1 ZINC000006238219 170184871 /nfs/dbraw/zinc/18/48/71/170184871.db2.gz QLJTVCXZTIAHAR-UHFFFAOYSA-N 0 0 298.411 4.341 40 30 CIEBRN N#Cc1ccccc1NC(=O)CC12CC3CC(CC(C3)C1)C2 ZINC000006251731 170185899 /nfs/dbraw/zinc/18/58/99/170185899.db2.gz HZKCKRMQGSPODB-UHFFFAOYSA-N 0 0 294.398 4.103 40 30 CIEBRN O=C1c2ccccc2S/C1=N/Nc1cccc(Cl)c1 ZINC000006283396 170188258 /nfs/dbraw/zinc/18/82/58/170188258.db2.gz RWCLBMCRLAZJOQ-SAPNQHFASA-N 0 0 288.759 4.054 40 30 CIEBRN Cc1ccc(C(=O)/C=C/c2ccccc2F)cc1C ZINC000006340755 170193922 /nfs/dbraw/zinc/19/39/22/170193922.db2.gz YRGSGCPMJCMUTC-MDZDMXLPSA-N 0 0 254.304 4.339 40 30 CIEBRN CSCNC(=S)Nc1ccc(Cl)c(Cl)c1 ZINC000006425157 170200625 /nfs/dbraw/zinc/20/06/25/170200625.db2.gz JMGVWJJYDOCQMT-UHFFFAOYSA-N 0 0 281.233 4.012 40 30 CIEBRN Cc1ccc2[nH]c(=NN=Cc3cccs3)sc2c1 ZINC000006490964 170206194 /nfs/dbraw/zinc/20/61/94/170206194.db2.gz CATQBWGBDRIKBR-RIYZIHGNSA-N 0 0 273.386 4.112 40 30 CIEBRN Cc1ccc(NN=Cc2cccc([N+](=O)[O-])c2)cc1Cl ZINC000006674029 170225104 /nfs/dbraw/zinc/22/51/04/170225104.db2.gz DQQNICLCOOYLDG-CXUHLZMHSA-N 0 0 289.722 4.003 40 30 CIEBRN COc1ccccc1/C=C/C(=O)c1ccc(C)c(C)c1 ZINC000007743371 170300125 /nfs/dbraw/zinc/30/01/25/170300125.db2.gz HKOUHDNOFWJGLO-ZHACJKMWSA-N 0 0 266.340 4.208 40 30 CIEBRN N#Cc1c(OCc2ccccc2F)ccc2ccccc21 ZINC000011830349 170444955 /nfs/dbraw/zinc/44/49/55/170444955.db2.gz VQZUQOLTCGAWTF-UHFFFAOYSA-N 0 0 277.298 4.430 40 30 CIEBRN COc1ccc(O/C=C/C(=O)c2ccc(Cl)cc2)cc1 ZINC000016217206 170690784 /nfs/dbraw/zinc/69/07/84/170690784.db2.gz KHWJESRBQMNKLE-ZHACJKMWSA-N 0 0 288.730 4.124 40 30 CIEBRN CCC(N=Nc1ccc(Cl)nn1)c1cccc(Cl)c1 ZINC000020757090 171271650 /nfs/dbraw/zinc/27/16/50/171271650.db2.gz YKBZIAZPMILQBS-LFIBNONCSA-N 0 0 295.173 4.010 40 30 CIEBRN COc1cccc(C(C)=NNc2ccc3ccccc3n2)c1 ZINC000020986090 171282719 /nfs/dbraw/zinc/28/27/19/171282719.db2.gz LLFQSLZOVNMVCR-DEDYPNTBSA-N 0 0 291.354 4.080 40 30 CIEBRN Cc1cc(C#N)c(C)n1-c1cccc(Cl)c1Cl ZINC000032113809 171707559 /nfs/dbraw/zinc/70/75/59/171707559.db2.gz RFVKHDDKTHCHDQ-UHFFFAOYSA-N 0 0 265.143 4.273 40 30 CIEBRN N#Cc1ccc(C(=S)SCc2ccccc2)cc1 ZINC000034456950 171840474 /nfs/dbraw/zinc/84/04/74/171840474.db2.gz IPHFOUSKYRMGCI-UHFFFAOYSA-N 0 0 269.394 4.167 40 30 CIEBRN N#Cc1ccc(Nc2cccc3ccccc32)c(N)c1 ZINC000035674460 172345537 /nfs/dbraw/zinc/34/55/37/172345537.db2.gz WDKUWGSBZUUFGR-UHFFFAOYSA-N 0 0 259.312 4.037 40 30 CIEBRN C=CCOC(=O)c1cc(-c2ccccc2)nc2ccccc21 ZINC000038439481 174141954 /nfs/dbraw/zinc/14/19/54/174141954.db2.gz VSDVCKTXWATQAC-UHFFFAOYSA-N 0 0 289.334 4.245 40 30 CIEBRN CC(=O)C1=C(C)OC(C)=C[C@@]12Nc1cc(C(C)C)ccc1O2 ZINC000040546398 174324977 /nfs/dbraw/zinc/32/49/77/174324977.db2.gz CJMYLQQRJGCHSC-SFHVURJKSA-N 0 0 299.370 4.108 40 30 CIEBRN Cc1ccc(/C=C2/C(=O)[C@@H]3CC[C@@]2(C)C3(C)C)cc1 ZINC000044790506 175254122 /nfs/dbraw/zinc/25/41/22/175254122.db2.gz IFRCODNIQRHSLF-MEMPGGEMSA-N 0 0 254.373 4.404 40 30 CIEBRN N#Cc1cc(N)ccc1Nc1cc(Cl)cc(Cl)c1 ZINC000041020539 260181356 /nfs/dbraw/zinc/18/13/56/260181356.db2.gz CSQRDYOGIDTZGZ-UHFFFAOYSA-N 0 0 278.142 4.191 40 30 CIEBRN CCOc1cc2c(cc1/C=N/c1ccc(C)cc1C)OCO2 ZINC000409104869 261136220 /nfs/dbraw/zinc/13/62/20/261136220.db2.gz KKMGQRUDYDEVKE-VXLYETTFSA-N 0 0 297.354 4.181 40 30 CIEBRN O=[N+]([O-])c1ccc(Cl)c(/C=N\c2ccccc2F)c1 ZINC000409102802 261137515 /nfs/dbraw/zinc/13/75/15/261137515.db2.gz WCRMFVSFLHCSPI-PXNMLYILSA-N 0 0 278.670 4.138 40 30 CIEBRN CCc1cccc2c(C#N)cn(Cc3ccc(F)cc3)c21 ZINC000409203253 261148333 /nfs/dbraw/zinc/14/83/33/261148333.db2.gz XDRBCMGNLVCAAL-UHFFFAOYSA-N 0 0 278.330 4.263 40 30 CIEBRN COc1cc(/C=N/c2cccc(Cl)c2C)ccc1O ZINC000059513758 262390284 /nfs/dbraw/zinc/39/02/84/262390284.db2.gz JRRGWCKZGZNVEC-RQZCQDPDSA-N 0 0 275.735 4.113 40 30 CIEBRN Cc1c(/C=N/c2ccc(N(C)C)cc2)c2ccccc2n1C ZINC000059679644 262391409 /nfs/dbraw/zinc/39/14/09/262391409.db2.gz DBJILJHNZGSHQB-DEDYPNTBSA-N 0 0 291.398 4.303 40 30 CIEBRN CC(C)N1c2cc(F)c(C#N)cc2[C@H](C)CC1(C)C ZINC000260714106 328056000 /nfs/dbraw/zinc/05/60/00/328056000.db2.gz AQMQHSMBQBTUGA-LLVKDONJSA-N 0 0 260.356 4.198 40 30 CIEBRN O=CC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000005541454 329108630 /nfs/dbraw/zinc/10/86/30/329108630.db2.gz OYPICMQZUOZRDG-UHFFFAOYSA-N 0 0 272.347 4.220 40 30 CIEBRN CSc1ccc(/N=C\c2ccc(N(C)C)cc2)cc1 ZINC000104224985 534180131 /nfs/dbraw/zinc/18/01/31/534180131.db2.gz GRMXJEYHXLKFJH-ATVHPVEESA-N 0 0 270.401 4.225 40 30 CIEBRN c1ccc(N=NCCCCCN=Nc2ccccc2)cc1 ZINC000017418435 518405163 /nfs/dbraw/zinc/40/51/63/518405163.db2.gz LVWUPUGYSHULKR-KPNKYRRCSA-N 0 0 280.375 4.353 40 30 CIEBRN C/C(=N\c1ccc(C)cc1)c1cc2ccccc2oc1=O ZINC000068601568 518471461 /nfs/dbraw/zinc/47/14/61/518471461.db2.gz QDLBMVAETHBDRI-CPNJWEJPSA-N 0 0 277.323 4.242 40 30 CIEBRN CCCCCCCCCCCCCC[NH2+]CC(=O)[O-] ZINC000059957856 520006332 /nfs/dbraw/zinc/00/63/32/520006332.db2.gz KKXGXWCLPVABEP-UHFFFAOYSA-N 0 0 271.445 4.362 40 30 CIEBRN C[C@]12CCCC[C@@H]1C1(C=CC(=O)C=C1)C(c1ccccc1)=N2 ZINC000000974217 525344883 /nfs/dbraw/zinc/34/48/83/525344883.db2.gz HNGDLSQOOANPDO-HKUYNNGSSA-N 0 0 291.394 4.120 40 30 CIEBRN C=CCNC(=O)c1ccc(CSCc2ccccc2)cc1 ZINC000408773847 526639353 /nfs/dbraw/zinc/63/93/53/526639353.db2.gz JHZCRJKSAYSRRQ-UHFFFAOYSA-N 0 0 297.423 4.036 40 30 CIEBRN C=CCOc1cccc(/C=N/c2oc(C)c(C)c2C#N)c1 ZINC000408588176 526896062 /nfs/dbraw/zinc/89/60/62/526896062.db2.gz IELNJDJBIRPZRI-YBFXNURJSA-N 0 0 280.327 4.084 40 30 CIEBRN C#CCOc1ccccc1/C=N/c1ccc(C)c(Cl)c1 ZINC000409209183 527124768 /nfs/dbraw/zinc/12/47/68/527124768.db2.gz GRDTWRPUCAVDJV-XDHOZWIPSA-N 0 0 283.758 4.411 40 30 CIEBRN CC(=CC(=O)c1ccc(C)o1)Nc1ccccc1C ZINC000409349888 527520914 /nfs/dbraw/zinc/52/09/14/527520914.db2.gz RVPURECSQGVPNE-ZRDIBKRKSA-N 0 0 255.317 4.095 40 30 CIEBRN CCCCCCC(=O)/C=C\c1cccc([N+](=O)[O-])c1 ZINC000017105363 528113997 /nfs/dbraw/zinc/11/39/97/528113997.db2.gz UPBYAGXWSZFLMA-KHPPLWFESA-N 0 0 261.321 4.148 40 30 CIEBRN CCCCCCCCCCCC(=O)NC[C@@H]1CCCO1 ZINC000108683765 528123442 /nfs/dbraw/zinc/12/34/42/528123442.db2.gz UFVJAULSMBCAEQ-INIZCTEOSA-N 0 0 283.456 4.203 40 30 CIEBRN CCCCCCCOc1ccc(/C(C)=N/OC)cc1 ZINC000097983496 528134850 /nfs/dbraw/zinc/13/48/50/528134850.db2.gz CGNUEXXTWCOIHF-SAPNQHFASA-N 0 0 263.381 4.406 40 30 CIEBRN CCOc1cccc(/C=N\c2ccc(CC)cc2)c1 ZINC000409210069 528627538 /nfs/dbraw/zinc/62/75/38/528627538.db2.gz DIRCFNPIYDEIOE-AQTBWJFISA-N 0 0 253.345 4.398 40 30 CIEBRN C=CCn1c(-c2ccccc2)csc1=NC(C)(C)C ZINC000001498018 567931675 /nfs/dbraw/zinc/93/16/75/567931675.db2.gz BRDSDLMDBMNKPS-UHFFFAOYSA-O 0 0 273.425 4.099 40 30 CIEBRN O=C(C=CC=Nc1ccccc1)CNc1ccccc1 ZINC000255003899 566835495 /nfs/dbraw/zinc/83/54/95/566835495.db2.gz FRTAERDOEYOBNW-NCSKGTHRSA-N 0 0 264.328 4.457 40 30 CIEBRN C=CCOc1cccc(NC(=O)c2cc(C)ccc2C)c1 ZINC000055714370 566868928 /nfs/dbraw/zinc/86/89/28/566868928.db2.gz PUVYHUNLVWKAGB-UHFFFAOYSA-N 0 0 281.355 4.121 40 30 CIEBRN C=CCN(C(=S)NCCCCCC)c1ccccc1 ZINC000016638064 566898028 /nfs/dbraw/zinc/89/80/28/566898028.db2.gz MSDOXDBLWNOESF-UHFFFAOYSA-N 0 0 276.449 4.134 40 30 CIEBRN C=CCOc1ccc(Br)cc1CC(=C)C ZINC000001670369 566902993 /nfs/dbraw/zinc/90/29/93/566902993.db2.gz WHTADMURFSCSNG-UHFFFAOYSA-N 0 0 267.166 4.133 40 30 CIEBRN Cc1c(-c2ccc(Cl)cc2)oc(N)c(C#N)c1=S ZINC000016249023 566937729 /nfs/dbraw/zinc/93/77/29/566937729.db2.gz 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259.736 4.408 40 30 CIEBRN CCCOc1ccc(NC=C2CCCCCC2=O)cc1 ZINC000006417857 567938511 /nfs/dbraw/zinc/93/85/11/567938511.db2.gz NCLKNIOWSHRSMV-BUHFOSPRSA-N 0 0 273.376 4.304 40 30 CIEBRN C=C[C@](C)(O)C[C@@H]1[C@@](C)(O)CC[C@H]2C(C)(C)CCC[C@@]21C ZINC000012296959 567947369 /nfs/dbraw/zinc/94/73/69/567947369.db2.gz HTYVNKCNBDAITQ-FQQAFBJJSA-N 0 0 294.479 4.307 40 30 CIEBRN C=CCOc1cccc(/C=C/C(=O)c2cccs2)c1 ZINC000059435663 567956323 /nfs/dbraw/zinc/95/63/23/567956323.db2.gz PIPSJKCUABUHKV-CMDGGOBGSA-N 0 0 270.353 4.209 40 30 CIEBRN O=C(/C(Br)=C\c1ccccc1)c1ccccc1 ZINC000016999120 570226353 /nfs/dbraw/zinc/22/63/53/570226353.db2.gz KRLKFHWRCHJJGA-SDNWHVSQSA-N 0 0 287.156 4.305 40 30 CIEBRN Clc1ccc(/C=N/N2CCCCCC2)c(Cl)c1 ZINC000017004849 570226765 /nfs/dbraw/zinc/22/67/65/570226765.db2.gz WYMKISIWQJPKOC-MHWRWJLKSA-N 0 0 271.191 4.203 40 30 CIEBRN CC1(C)O[C@H](c2ccccc2)O/C1=C\C(=O)c1ccccc1 ZINC000409024495 570275645 /nfs/dbraw/zinc/27/56/45/570275645.db2.gz YYIYUPGWBKTTSP-MTMYEVCSSA-N 0 0 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