smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1cc2ssc3cccc(c1)c23 ZINC000000020827 169474645 /nfs/dbraw/zinc/47/46/45/169474645.db2.gz NDOFGUDEKQECDN-UHFFFAOYSA-N 0 0 190.292 4.116 40 0 AIABRN c1c2ccccc2[nH]c1C1CCCCC1 ZINC000001519059 169477840 /nfs/dbraw/zinc/47/78/40/169477840.db2.gz KAKRLZGEKPHQCO-UHFFFAOYSA-N 0 0 199.297 4.216 40 0 AIABRN Clc1ccc(C2=CCCCC2)cc1 ZINC000001574967 325595375 /nfs/dbraw/zinc/59/53/75/325595375.db2.gz PQQHLHBKGIWDLD-UHFFFAOYSA-N 0 0 192.689 4.297 40 0 AIABRN Cc1ccc(C(C)C)c2c1CC[C@H]2C ZINC000001589736 342949966 /nfs/dbraw/zinc/94/99/66/342949966.db2.gz BQZSSJAZUGLPOE-LLVKDONJSA-N 0 0 188.314 4.168 40 0 AIABRN CC(C)(C)c1ccc2ccccc2c1 ZINC000001592371 166386411 /nfs/dbraw/zinc/38/64/11/166386411.db2.gz MCEORGGPAKTORV-UHFFFAOYSA-N 0 0 184.282 4.137 40 0 AIABRN C[C@@H](Cc1ccccc1)c1ccccc1 ZINC000001596162 168354763 /nfs/dbraw/zinc/35/47/63/168354763.db2.gz XLWCIHPMASUXPI-ZDUSSCGKSA-N 0 0 196.293 4.033 40 0 in-vitro AIABRN CCCC[C@H](CC)CCC ZINC000001602839 166923833 /nfs/dbraw/zinc/92/38/33/166923833.db2.gz NRJUFUBKIFIKFI-SNVBAGLBSA-N 0 0 142.286 4.003 40 0 AIABRN CCC(C)(C)C1CCCCC1 ZINC000001620642 342952682 /nfs/dbraw/zinc/95/26/82/342952682.db2.gz HEOYZKPYPRYIAR-UHFFFAOYSA-N 0 0 154.297 4.003 40 0 AIABRN C=Cc1c(C)c(C)c(C=C)c(C)c1C ZINC000001621293 170999113 /nfs/dbraw/zinc/99/91/13/170999113.db2.gz SQMFCDUUPFBVQS-UHFFFAOYSA-N 0 0 186.298 4.206 40 0 AIABRN CCCCSCSCCCC ZINC000001621624 342952644 /nfs/dbraw/zinc/95/26/44/342952644.db2.gz OESNWCOMTJFAIL-UHFFFAOYSA-N 0 0 192.393 4.011 40 0 AIABRN C1=C(c2ccccc2)[C@H]2CCCC[C@@H]2C1 ZINC000001621898 166072317 /nfs/dbraw/zinc/07/23/17/166072317.db2.gz NVDFIBQDRRDTDP-KGLIPLIRSA-N 0 0 198.309 4.280 40 0 AIABRN C1=C(c2ccccc2)[C@@H]2CCCC[C@@H]2C1 ZINC000001621899 166073087 /nfs/dbraw/zinc/07/30/87/166073087.db2.gz NVDFIBQDRRDTDP-ZIAGYGMSSA-N 0 0 198.309 4.280 40 0 AIABRN C1=C(c2ccccc2)[C@H]2CCCC[C@H]2C1 ZINC000001621900 166072620 /nfs/dbraw/zinc/07/26/20/166072620.db2.gz NVDFIBQDRRDTDP-KBPBESRZSA-N 0 0 198.309 4.280 40 0 AIABRN C1=C(c2ccccc2)[C@@H]2CCCC[C@H]2C1 ZINC000001621901 166072558 /nfs/dbraw/zinc/07/25/58/166072558.db2.gz NVDFIBQDRRDTDP-UONOGXRCSA-N 0 0 198.309 4.280 40 0 AIABRN CCCCCC/C(C)=C/CCC(C)=O ZINC000001633879 342953528 /nfs/dbraw/zinc/95/35/28/342953528.db2.gz DLYOUFNFVBKPEV-ZRDIBKRKSA-N 0 0 196.334 4.272 40 0 AIABRN c1ccc(CCC2=CCCCC2)cc1 ZINC000001646267 166070978 /nfs/dbraw/zinc/07/09/78/166070978.db2.gz APWDPJUVRJERLI-UHFFFAOYSA-N 0 0 186.298 4.120 40 0 AIABRN C/C=C(\Cl)c1c(C)cc(C)cc1C ZINC000001646578 166059865 /nfs/dbraw/zinc/05/98/65/166059865.db2.gz GBNUZCUYQKHLRB-WZUFQYTHSA-N 0 0 194.705 4.211 40 0 AIABRN C1CC2(C34CCC(CC3)C4)CCC1C2 ZINC000001674668 166085962 /nfs/dbraw/zinc/08/59/62/166085962.db2.gz UOQGICRSKVWWDO-UHFFFAOYSA-N 0 0 190.330 4.147 40 0 AIABRN CC(C)(C)c1ccc(C(C)(C)C)s1 ZINC000001676262 166383022 /nfs/dbraw/zinc/38/30/22/166383022.db2.gz ISYGRXKYALZEIS-UHFFFAOYSA-N 0 0 196.359 4.343 40 0 AIABRN Cc1ccccc1C1=CCCCCC1 ZINC000001680239 171000101 /nfs/dbraw/zinc/00/01/01/171000101.db2.gz CUIBRNHCTUIUKD-UHFFFAOYSA-N 0 0 186.298 4.343 40 0 AIABRN CCC(=COCC(CC)CC)CC ZINC000001685649 166756391 /nfs/dbraw/zinc/75/63/91/166756391.db2.gz ORRIDWRRGWHJNU-UHFFFAOYSA-N 0 0 184.323 4.143 40 0 AIABRN C1=CCCC=CCCC=CCC1 ZINC000001698518 342960038 /nfs/dbraw/zinc/96/00/38/342960038.db2.gz ZOLLIQAKMYWTBR-UHFFFAOYSA-N 0 0 162.276 4.009 40 0 AIABRN Clc1ccc2ccc(Cl)cc2c1 ZINC000001703604 169024018 /nfs/dbraw/zinc/02/40/18/169024018.db2.gz DWBQZSYTSNYEEJ-UHFFFAOYSA-N 0 0 197.064 4.147 40 0 AIABRN CC=C(CCCC)CCCC ZINC000001703768 342960594 /nfs/dbraw/zinc/96/05/94/342960594.db2.gz AFYIJOZFEPOHLO-UHFFFAOYSA-N 0 0 154.297 4.313 40 0 AIABRN CC(C)c1cc2ccccc2s1 ZINC000001704008 166629797 /nfs/dbraw/zinc/62/97/97/166629797.db2.gz LPCZLJKNCRRQFN-UHFFFAOYSA-N 0 0 176.284 4.025 40 0 AIABRN Cc1cccc2ccc(C(C)C)cc12 ZINC000001705412 342960587 /nfs/dbraw/zinc/96/05/87/342960587.db2.gz UZVVHZJKXPCUQU-UHFFFAOYSA-N 0 0 184.282 4.272 40 0 AIABRN CCC(CC)SC(CC)CC ZINC000001712645 342961431 /nfs/dbraw/zinc/96/14/31/342961431.db2.gz RFAWIPKYLMDDTM-UHFFFAOYSA-N 0 0 174.353 4.097 40 0 AIABRN c1ccc(CCCC2CCCC2)cc1 ZINC000001714522 171001495 /nfs/dbraw/zinc/00/14/95/171001495.db2.gz MCPXEMMILAGOIZ-UHFFFAOYSA-N 0 0 188.314 4.200 40 0 AIABRN Clc1cccc(C2=CCCCC2)c1 ZINC000001715566 169025671 /nfs/dbraw/zinc/02/56/71/169025671.db2.gz PIIWSGZHUAYPQP-UHFFFAOYSA-N 0 0 192.689 4.297 40 0 AIABRN Cc1cccc(C2=CCCCCC2)c1 ZINC000001715800 342961690 /nfs/dbraw/zinc/96/16/90/342961690.db2.gz MSPDQLVFMLVLFG-UHFFFAOYSA-N 0 0 186.298 4.343 40 0 AIABRN CC/C=C(CC)/C(=C/CC)CC ZINC000001729063 351298631 /nfs/dbraw/zinc/29/86/31/351298631.db2.gz KICBULPPWKMVQH-WGDLNXRISA-N 0 0 166.308 4.479 40 0 AIABRN CC[C@@]1(C)CC[C@@H](C)c2ccccc21 ZINC000001747483 342963816 /nfs/dbraw/zinc/96/38/16/342963816.db2.gz DQPSSYYYXPGNBJ-RISCZKNCSA-N 0 0 188.314 4.252 40 0 AIABRN CC[C@]1(C)CC[C@H](C)c2ccccc21 ZINC000001747490 342963833 /nfs/dbraw/zinc/96/38/33/342963833.db2.gz DQPSSYYYXPGNBJ-SMDDNHRTSA-N 0 0 188.314 4.252 40 0 AIABRN CCCC(C)(C)c1ccc(Cl)cc1 ZINC000001765659 166835479 /nfs/dbraw/zinc/83/54/79/166835479.db2.gz TVCLBMDJILRRQR-UHFFFAOYSA-N 0 0 196.721 4.418 40 0 AIABRN c1cc2c(ccc3ccccc23)s1 ZINC000001847624 351300144 /nfs/dbraw/zinc/30/01/44/351300144.db2.gz LJOLGGXHRVADAA-UHFFFAOYSA-N 0 0 184.263 4.055 40 0 AIABRN Cc1ccc2sc(=S)sc2c1 ZINC000001866018 168859467 /nfs/dbraw/zinc/85/94/67/168859467.db2.gz AAGYEYOKSMNSOC-UHFFFAOYSA-N 0 0 198.337 4.001 40 0 AIABRN Cc1cc2cc(C)c(C)cc2cc1C ZINC000002004373 342966158 /nfs/dbraw/zinc/96/61/58/342966158.db2.gz QYEOHOUFXNEWEI-UHFFFAOYSA-N 0 0 184.282 4.073 40 0 AIABRN Cc1ccc2c(c1)sc1ccccc12 ZINC000002018369 342966855 /nfs/dbraw/zinc/96/68/55/342966855.db2.gz URUCEYZTJIJMLX-UHFFFAOYSA-N 0 0 198.290 4.363 40 0 AIABRN Cc1ccc2sc3ccccc3c2c1 ZINC000002033997 168859164 /nfs/dbraw/zinc/85/91/64/168859164.db2.gz VHUXLBLPAMBOJS-UHFFFAOYSA-N 0 0 198.290 4.363 40 0 AIABRN CCCCc1cccc2ccccc21 ZINC000002039383 166932433 /nfs/dbraw/zinc/93/24/33/166932433.db2.gz URGSMJLDEFDWNX-UHFFFAOYSA-N 0 0 184.282 4.182 40 0 AIABRN CCCCc1ccc2ccccc2c1 ZINC000002039866 342968556 /nfs/dbraw/zinc/96/85/56/342968556.db2.gz UKAMWVYNAVUZEA-UHFFFAOYSA-N 0 0 184.282 4.182 40 0 AIABRN Cc1ccc(C(C)C)c2c1CC[C@@H]2C ZINC000002046200 342969233 /nfs/dbraw/zinc/96/92/33/342969233.db2.gz BQZSSJAZUGLPOE-NSHDSACASA-N 0 0 188.314 4.168 40 0 AIABRN C/C=C(/Cl)c1c(C)cc(C)cc1C ZINC000002048667 166059556 /nfs/dbraw/zinc/05/95/56/166059556.db2.gz GBNUZCUYQKHLRB-VZUCSPMQSA-N 0 0 194.705 4.211 40 0 AIABRN C(c1ccccc1)=C1CCCCC1 ZINC000002173341 166044984 /nfs/dbraw/zinc/04/49/84/166044984.db2.gz PSXRZGCRHVKJIA-UHFFFAOYSA-N 0 0 172.271 4.034 40 0 AIABRN C1[C@H]2CCCC[C@@H]2[C@H]2CCCC[C@H]12 ZINC000002242626 166093681 /nfs/dbraw/zinc/09/36/81/166093681.db2.gz OLWAZOBRCQWWDB-NDBYEHHHSA-N 0 0 178.319 4.003 40 0 AIABRN CC(CC(C)(C)C)CC(C)(C)C ZINC000002242996 166653427 /nfs/dbraw/zinc/65/34/27/166653427.db2.gz VKPSKYDESGTTFR-UHFFFAOYSA-N 0 0 170.340 4.495 40 0 in-vitro AIABRN CCCCC(C)(Cl)CCCC ZINC000002528227 166846139 /nfs/dbraw/zinc/84/61/39/166846139.db2.gz FYIAPWZQRBQNSP-UHFFFAOYSA-N 0 0 176.731 4.364 40 0 AIABRN CCCCCCC(=O)CCCCC ZINC000002528343 171006877 /nfs/dbraw/zinc/00/68/77/171006877.db2.gz ZAQZICGOYPRHCK-UHFFFAOYSA-N 0 0 184.323 4.106 40 0 AIABRN CCCCCCC(F)(Cl)Cl ZINC000002530833 342974966 /nfs/dbraw/zinc/97/49/66/342974966.db2.gz NWXOCTRNGMJBBD-UHFFFAOYSA-N 0 0 187.085 4.058 40 0 AIABRN CCCCCCC(F)=C(F)F ZINC000002530950 342975241 /nfs/dbraw/zinc/97/52/41/342975241.db2.gz QLMNBUGTGFMBBM-UHFFFAOYSA-N 0 0 166.186 4.034 40 0 AIABRN CC(C)c1cccc(-c2ccccc2)c1 ZINC000002556869 342976223 /nfs/dbraw/zinc/97/62/23/342976223.db2.gz LIWRTHVZRZXVFX-UHFFFAOYSA-N 0 0 196.293 4.477 40 0 AIABRN CCCc1cccc2c(C)ccc(C)c12 ZINC000002558882 167107011 /nfs/dbraw/zinc/10/70/11/167107011.db2.gz DURXYKHQMSFNNI-UHFFFAOYSA-N 0 0 198.309 4.409 40 0 AIABRN C[C@H](Cc1ccccc1)c1ccccc1 ZINC000002563368 342977011 /nfs/dbraw/zinc/97/70/11/342977011.db2.gz XLWCIHPMASUXPI-CYBMUJFWSA-N 0 0 196.293 4.033 40 0 in-vitro AIABRN CCC(CC)(CC)c1ccccc1 ZINC000002563445 342976849 /nfs/dbraw/zinc/97/68/49/342976849.db2.gz WLVNEALRNQEPMS-UHFFFAOYSA-N 0 0 176.303 4.154 40 0 AIABRN CCCC(CCC)CCC ZINC000002564069 342976894 /nfs/dbraw/zinc/97/68/94/342976894.db2.gz ABYGSZMCWVXFCQ-UHFFFAOYSA-N 0 0 142.286 4.003 40 0 AIABRN CCCCCC(CC)CC ZINC000002564106 166849113 /nfs/dbraw/zinc/84/91/13/166849113.db2.gz OEYGTUAKNZFCDJ-UHFFFAOYSA-N 0 0 142.286 4.003 40 0 AIABRN CC(C)(C)CCCC(C)(C)C ZINC000002564156 166351912 /nfs/dbraw/zinc/35/19/12/166351912.db2.gz GKNMBVVJQTWDRT-UHFFFAOYSA-N 0 0 156.313 4.249 40 0 AIABRN C=Cc1ccc(C2CCCCC2)cc1 ZINC000002571928 166222414 /nfs/dbraw/zinc/22/24/14/166222414.db2.gz VDNSZPNSUQRUMS-UHFFFAOYSA-N 0 0 186.298 4.377 40 0 AIABRN Cc1ccc2c(C)c(C)ccc2c1C ZINC000002583653 342979134 /nfs/dbraw/zinc/97/91/34/342979134.db2.gz ONIJFQFZCKJNDH-UHFFFAOYSA-N 0 0 184.282 4.073 40 0 AIABRN CC(C)=C1C=C(C(C)(C)C)C=C1C ZINC000002598948 342979099 /nfs/dbraw/zinc/97/90/99/342979099.db2.gz UNGLAWCETLUCRC-UHFFFAOYSA-N 0 0 176.303 4.255 40 0 AIABRN CCc1cc(C(C)C)cc(C(C)C)c1 ZINC000002600007 342979650 /nfs/dbraw/zinc/97/96/50/342979650.db2.gz HWWKORYFZUHZKW-UHFFFAOYSA-N 0 0 190.330 4.496 40 0 in-man AIABRN CC[C@@H](C)CC1CCCCC1 ZINC000002600041 351314186 /nfs/dbraw/zinc/31/41/86/351314186.db2.gz DDQXBDLAGHZBMP-SNVBAGLBSA-N 0 0 154.297 4.003 40 0 AIABRN COC1CCCCCCCCCCC1 ZINC000004262010 168145988 /nfs/dbraw/zinc/14/59/88/168145988.db2.gz WDSOYUINLRIGNV-UHFFFAOYSA-N 0 0 198.350 4.306 40 0 AIABRN Clc1ccc(-c2ccsc2)cc1 ZINC000004299222 169021687 /nfs/dbraw/zinc/02/16/87/169021687.db2.gz XDMXWUPNEMBRAR-UHFFFAOYSA-N 0 0 194.686 4.069 40 0 AIABRN Cc1ccc(C)c2c3ccccc3oc21 ZINC000004991618 342997723 /nfs/dbraw/zinc/99/77/23/342997723.db2.gz WXEUNMLLUKXQFI-UHFFFAOYSA-N 0 0 196.249 4.203 40 0 AIABRN c1oc2ccccc2c1-c1ccccc1 ZINC000005491235 351344739 /nfs/dbraw/zinc/34/47/39/351344739.db2.gz SSYBGLWXGRWEFE-UHFFFAOYSA-N 0 0 194.233 4.100 40 0 AIABRN c1scc2c1ccc1cscc12 ZINC000014982179 351375548 /nfs/dbraw/zinc/37/55/48/351375548.db2.gz LEUKYYGLOJHEGF-UHFFFAOYSA-N 0 0 190.292 4.116 40 0 AIABRN CC(C)=CCC/C(C)=C\CCC(C)=O ZINC000015121415 574413800 /nfs/dbraw/zinc/41/38/00/574413800.db2.gz HNZUNIKWNYHEJJ-XFXZXTDPSA-N 0 0 194.318 4.048 40 0 endogenous,in-man AIABRN CCCCCC/C(C)=C\CCC(C)=O ZINC000017285859 166847897 /nfs/dbraw/zinc/84/78/97/166847897.db2.gz DLYOUFNFVBKPEV-BENRWUELSA-N 0 0 196.334 4.272 40 0 AIABRN CCCCC[C@@H](C)Nc1ccccc1 ZINC000020020535 166871159 /nfs/dbraw/zinc/87/11/59/166871159.db2.gz MPMKJQOUZLQYHV-GFCCVEGCSA-N 0 0 191.318 4.067 40 0 AIABRN CCCCC[C@H](C)Nc1ccccc1 ZINC000020020538 343065821 /nfs/dbraw/zinc/06/58/21/343065821.db2.gz MPMKJQOUZLQYHV-LBPRGKRZSA-N 0 0 191.318 4.067 40 0 AIABRN CC(C)Cc1ccc(CC(C)C)s1 ZINC000032191914 343100561 /nfs/dbraw/zinc/10/05/61/343100561.db2.gz DUKLFSDDEVHMJB-UHFFFAOYSA-N 0 0 196.359 4.145 40 0 AIABRN CCCCc1cscc1CCCC ZINC000034455317 343119645 /nfs/dbraw/zinc/11/96/45/343119645.db2.gz FKXCQUBXKMXXBG-UHFFFAOYSA-N 0 0 196.359 4.433 40 0 AIABRN c1[nH]c2ccccc2c1C1CCCCC1 ZINC000034455366 169477620 /nfs/dbraw/zinc/47/76/20/169477620.db2.gz HYXQPIDRIDLWRT-UHFFFAOYSA-N 0 0 199.297 4.216 40 0 AIABRN CCCCCSCc1ccccc1 ZINC000039199710 343205744 /nfs/dbraw/zinc/20/57/44/343205744.db2.gz WFEIHZQDQQGNBR-UHFFFAOYSA-N 0 0 194.343 4.110 40 0 AIABRN CCSc1ccc(C(C)(C)C)cc1 ZINC000039389913 351502318 /nfs/dbraw/zinc/50/23/18/351502318.db2.gz KJZPEMCAEKLCFX-UHFFFAOYSA-N 0 0 194.343 4.096 40 0 AIABRN C1=C/CC/C=C/CCC/C=C\C/1 ZINC000049952239 166079029 /nfs/dbraw/zinc/07/90/29/166079029.db2.gz STFWPHPXWOGRGD-DCKYEYEFSA-N 0 0 162.276 4.009 40 0 AIABRN CC/C(C)=C/[C@@H](C)CC(C)C ZINC000054962146 166659228 /nfs/dbraw/zinc/65/92/28/166659228.db2.gz HKZCCKLPVXTBCI-UQSGXBNBSA-N 0 0 154.297 4.025 40 0 AIABRN CC/C(C)=C/[C@H](C)CC(C)C ZINC000054962147 343332672 /nfs/dbraw/zinc/33/26/72/343332672.db2.gz HKZCCKLPVXTBCI-RJCSOLBVSA-N 0 0 154.297 4.025 40 0 AIABRN CC[C@@H]1CC[C@@H]2CCCC[C@@H]2C1 ZINC000054962185 343332513 /nfs/dbraw/zinc/33/25/13/343332513.db2.gz HLQZZLGOHWUHQM-GRYCIOLGSA-N 0 0 166.308 4.003 40 0 AIABRN CC[C@H]1CC[C@@H]2CCCC[C@@H]2C1 ZINC000054962187 167688802 /nfs/dbraw/zinc/68/88/02/167688802.db2.gz HLQZZLGOHWUHQM-SDDRHHMPSA-N 0 0 166.308 4.003 40 0 AIABRN CC[C@@H]1CC[C@H]2CCCC[C@@H]2C1 ZINC000054962189 343332746 /nfs/dbraw/zinc/33/27/46/343332746.db2.gz HLQZZLGOHWUHQM-IJLUTSLNSA-N 0 0 166.308 4.003 40 0 AIABRN CC[C@H]1CC[C@H]2CCCC[C@@H]2C1 ZINC000054962191 167687790 /nfs/dbraw/zinc/68/77/90/167687790.db2.gz HLQZZLGOHWUHQM-QJPTWQEYSA-N 0 0 166.308 4.003 40 0 AIABRN Cc1cc(C)cc(C2CCCCC2)c1 ZINC000054962197 343332670 /nfs/dbraw/zinc/33/26/70/343332670.db2.gz AFMYOMGTQLXRNO-UHFFFAOYSA-N 0 0 188.314 4.351 40 0 AIABRN CC(C)(C1CCCC1)C1CCCC1 ZINC000060149169 343351576 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