smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1ccccc1/C=N\c1ccccc1Cl ZINC000000362596 183299546 /nfs/dbraw/zinc/29/95/46/183299546.db2.gz RJZYMXSMSDKXBO-DHDCSXOGSA-N -1 3 231.682 3.796 10 30 BHEEHM Cc1ccc(/C=N/c2ccc([O-])cc2)s1 ZINC000000516944 187301159 /nfs/dbraw/zinc/30/11/59/187301159.db2.gz WEPAADNMZYANTA-MDWZMJQESA-N -1 3 217.293 3.513 10 30 BHEEHM Cc1ccc([O-])c(/N=C\c2ccc(F)cc2)c1 ZINC000000524231 342689130 /nfs/dbraw/zinc/68/91/30/342689130.db2.gz PERNMEZVJZOVRO-SXGWCWSVSA-N -1 3 229.254 3.590 10 30 BHEEHM Cc1ccc(/N=C/c2cccc([O-])c2)cc1C ZINC000000575529 178359605 /nfs/dbraw/zinc/35/96/05/178359605.db2.gz ZRPFPCXBWBBORU-MHWRWJLKSA-N -1 3 225.291 3.760 10 30 BHEEHM [O-]c1ccc(Cl)cc1/C=N\c1ccccc1 ZINC000002391024 183273928 /nfs/dbraw/zinc/27/39/28/183273928.db2.gz USHSXCMBQPJHEF-DHDCSXOGSA-N -1 3 231.682 3.796 10 30 BHEEHM CCn1c2ccccc2c2cc(/C=N\[O-])ccc21 ZINC000013112061 172149687 /nfs/dbraw/zinc/14/96/87/172149687.db2.gz FTCBKTWYMQRPFV-YBEGLDIGSA-N -1 3 238.290 3.623 10 30 BHEEHM C/C(=N\[O-])c1ccc(OCc2cccs2)cc1 ZINC000019809167 188461472 /nfs/dbraw/zinc/46/14/72/188461472.db2.gz IBXFHMWYGKRCEJ-GXDHUFHOSA-N -1 3 247.319 3.525 10 30 BHEEHM C/C(=N\[O-])c1cccc(OC2CCCCC2)c1 ZINC000021803777 187254145 /nfs/dbraw/zinc/25/41/45/187254145.db2.gz GLUFRUDDVFAWHQ-RVDMUPIBSA-N -1 3 233.311 3.596 10 30 BHEEHM Cc1ccsc1/C(=N/[O-])c1ccccc1C ZINC000034432322 345833424 /nfs/dbraw/zinc/83/34/24/345833424.db2.gz IJHLLQSUHSVDDX-WYMLVPIESA-N -1 3 231.320 3.592 10 30 BHEEHM C=CCc1cc(Cl)c2ccccc2c1[O-] ZINC000035855254 343143028 /nfs/dbraw/zinc/14/30/28/343143028.db2.gz GUSGNERSKXXYOX-UHFFFAOYSA-N -1 3 218.683 3.927 10 30 BHEEHM N#CC=C([O-])c1ccc(Cl)c2ccccc12 ZINC000038284350 526443753 /nfs/dbraw/zinc/44/37/53/526443753.db2.gz UZJZOCCJBUJHPF-UHFFFAOYSA-N -1 3 229.666 3.590 10 30 BHEEHM [O-]c1ccccc1/N=C/c1c[nH]c2ccccc12 ZINC000038976989 183300759 /nfs/dbraw/zinc/30/07/59/183300759.db2.gz ILOLDUBZKMFYIZ-LICLKQGHSA-N -1 3 236.274 3.624 10 30 BHEEHM [O-]/N=C1/CC[C@@H](c2ccccc2)c2ccccc21 ZINC000044857645 384361369 /nfs/dbraw/zinc/36/13/69/384361369.db2.gz CUNFMDVPFQXOLA-WPCFGXOUSA-N -1 3 237.302 3.791 10 30 BHEEHM [O-]/N=C1/CC[C@H](c2ccccc2)c2ccccc21 ZINC000044857646 384362419 /nfs/dbraw/zinc/36/24/19/384362419.db2.gz CUNFMDVPFQXOLA-VLUKHXRESA-N -1 3 237.302 3.791 10 30 BHEEHM CC[C@H](C)COc1ccc(C)cc1/C(C)=N/[O-] ZINC000050424998 171291451 /nfs/dbraw/zinc/29/14/51/171291451.db2.gz YTEPFIIUGFXELH-PTFXAJSMSA-N -1 3 235.327 3.618 10 30 BHEEHM CCC[C@@H](C)COc1ccc(/C(C)=N/[O-])cc1 ZINC000051320903 169361641 /nfs/dbraw/zinc/36/16/41/169361641.db2.gz SIKDOAYUDHMEBZ-UAKDJOGKSA-N -1 3 235.327 3.700 10 30 BHEEHM CCC[C@@H](C)COc1cccc(/C(C)=N/[O-])c1 ZINC000051320918 169361705 /nfs/dbraw/zinc/36/17/05/169361705.db2.gz JRVXFOFQYXSMAZ-UAKDJOGKSA-N -1 3 235.327 3.700 10 30 BHEEHM N#Cc1cc(Cl)ccc1Oc1cccc([O-])c1 ZINC000052859007 181087393 /nfs/dbraw/zinc/08/73/93/181087393.db2.gz AKGACDRSFNWHOY-UHFFFAOYSA-N -1 3 245.665 3.710 10 30 BHEEHM N#Cc1c(Cl)cccc1Oc1cccc([O-])c1 ZINC000052907119 181074110 /nfs/dbraw/zinc/07/41/10/181074110.db2.gz SQZOHESUKCZXIH-UHFFFAOYSA-N -1 3 245.665 3.710 10 30 BHEEHM CCCCCCCc1ccc([O-])c(C#N)c1 ZINC000059791673 342864408 /nfs/dbraw/zinc/86/44/08/342864408.db2.gz LNRNXTQHDQVBPJ-UHFFFAOYSA-N -1 3 217.312 3.777 10 30 BHEEHM N#Cc1cc(-c2cccc([O-])c2)ccc1Cl ZINC000065340052 181080388 /nfs/dbraw/zinc/08/03/88/181080388.db2.gz JJVKETCDSCNRIO-UHFFFAOYSA-N -1 3 229.666 3.584 10 30 BHEEHM N#Cc1cc(-c2ccc([O-])c(F)c2)ccc1Cl ZINC000065340999 181080630 /nfs/dbraw/zinc/08/06/30/181080630.db2.gz XBAHNRYLPNRSMH-UHFFFAOYSA-N -1 3 247.656 3.723 10 30 BHEEHM N#Cc1cc(-c2ccc([O-])cc2F)ccc1Cl ZINC000065341001 181081008 /nfs/dbraw/zinc/08/10/08/181081008.db2.gz HPGYEVUQLQAAIS-UHFFFAOYSA-N -1 3 247.656 3.723 10 30 BHEEHM Cc1ccc(-c2ccc([O-])c(C#N)c2)c(C)c1 ZINC000065341325 178325281 /nfs/dbraw/zinc/32/52/81/178325281.db2.gz DUGABPJPTKMWAF-UHFFFAOYSA-N -1 3 223.275 3.548 10 30 BHEEHM Cc1ccc(-c2cc([O-])cc(C#N)c2)c(C)c1 ZINC000065341327 178322181 /nfs/dbraw/zinc/32/21/81/178322181.db2.gz PDTWYJRXVWLUMQ-UHFFFAOYSA-N -1 3 223.275 3.548 10 30 BHEEHM N#Cc1cc([O-])cc(-c2ccccc2Cl)c1 ZINC000065341387 181091364 /nfs/dbraw/zinc/09/13/64/181091364.db2.gz ZRUQFBAASVNCMV-UHFFFAOYSA-N -1 3 229.666 3.584 10 30 BHEEHM N#Cc1cc([O-])cc(-c2cccc(Cl)c2)c1 ZINC000065341390 181091317 /nfs/dbraw/zinc/09/13/17/181091317.db2.gz CCBNMWOJPSGWSL-UHFFFAOYSA-N -1 3 229.666 3.584 10 30 BHEEHM N#Cc1cc([O-])cc(-c2ccc(Cl)cc2)c1 ZINC000065341393 181091373 /nfs/dbraw/zinc/09/13/73/181091373.db2.gz APLHFAFFPIDTFY-UHFFFAOYSA-N -1 3 229.666 3.584 10 30 BHEEHM Cc1ccc(-c2cc([O-])cc(C#N)c2)c(Cl)c1 ZINC000065341480 178321026 /nfs/dbraw/zinc/32/10/26/178321026.db2.gz VEOQBTZUEBWQSK-UHFFFAOYSA-N -1 3 243.693 3.893 10 30 BHEEHM Cc1ccc(-c2ccc([O-])c(C#N)c2)cc1Cl ZINC000065341484 178325892 /nfs/dbraw/zinc/32/58/92/178325892.db2.gz SWAJQEKFSVUHCV-UHFFFAOYSA-N -1 3 243.693 3.893 10 30 BHEEHM Cc1ccc(-c2cc([O-])cc(C#N)c2)cc1Cl ZINC000065341486 178321657 /nfs/dbraw/zinc/32/16/57/178321657.db2.gz ILRRZFCBZMLLGV-UHFFFAOYSA-N -1 3 243.693 3.893 10 30 BHEEHM Cc1cc(Cl)cc(-c2cc([O-])cc(C#N)c2)c1 ZINC000065341489 178062077 /nfs/dbraw/zinc/06/20/77/178062077.db2.gz JWWMYPWCSVTEOG-UHFFFAOYSA-N -1 3 243.693 3.893 10 30 BHEEHM Cc1cc(Cl)ccc1-c1ccc([O-])c(C#N)c1 ZINC000065341490 178064827 /nfs/dbraw/zinc/06/48/27/178064827.db2.gz YSADIJURYUSWIW-UHFFFAOYSA-N -1 3 243.693 3.893 10 30 BHEEHM Cc1cc(Cl)ccc1-c1cc([O-])cc(C#N)c1 ZINC000065341492 178065199 /nfs/dbraw/zinc/06/51/99/178065199.db2.gz GWUSXAHJJBCLOT-UHFFFAOYSA-N -1 3 243.693 3.893 10 30 BHEEHM N#Cc1cc([O-])cc(-c2cc(F)cc(Cl)c2)c1 ZINC000065341507 181091467 /nfs/dbraw/zinc/09/14/67/181091467.db2.gz XWWGZPYJSNKYKI-UHFFFAOYSA-N -1 3 247.656 3.723 10 30 BHEEHM N#Cc1cc([O-])cc(-c2ccc(F)c(Cl)c2)c1 ZINC000065341510 181091566 /nfs/dbraw/zinc/09/15/66/181091566.db2.gz XZMAJDPTTGRKJL-UHFFFAOYSA-N -1 3 247.656 3.723 10 30 BHEEHM N#Cc1ccc(-c2cc([O-])cc(Cl)c2)cc1 ZINC000065343078 181094719 /nfs/dbraw/zinc/09/47/19/181094719.db2.gz QVZIWNWWOZEYEN-UHFFFAOYSA-N -1 3 229.666 3.584 10 30 BHEEHM N#Cc1cccc(Oc2cc([O-])cc(Cl)c2)c1 ZINC000090567848 181142724 /nfs/dbraw/zinc/14/27/24/181142724.db2.gz SBDDEKMWSHYMEF-UHFFFAOYSA-N -1 3 245.665 3.710 10 30 BHEEHM CC(C)c1cc(C#N)cc(C(C)C)c1[O-] ZINC000095930228 188321144 /nfs/dbraw/zinc/32/11/44/188321144.db2.gz FVOUUJRIRBYIOB-UHFFFAOYSA-N -1 3 203.285 3.511 10 30 BHEEHM [O-]/N=C1\CC[C@@H](c2ccccc2)c2ccccc21 ZINC000100026269 181829017 /nfs/dbraw/zinc/82/90/17/181829017.db2.gz CUNFMDVPFQXOLA-CMTMBAJVSA-N -1 3 237.302 3.791 10 30 BHEEHM [O-]/N=C1\CC[C@H](c2ccccc2)c2ccccc21 ZINC000100026274 384610993 /nfs/dbraw/zinc/61/09/93/384610993.db2.gz CUNFMDVPFQXOLA-PHODEOQFSA-N -1 3 237.302 3.791 10 30 BHEEHM Cc1ccc([O-])c(/N=C/c2ccc(F)cc2)c1 ZINC000100042153 384612251 /nfs/dbraw/zinc/61/22/51/384612251.db2.gz PERNMEZVJZOVRO-CXUHLZMHSA-N -1 3 229.254 3.590 10 30 BHEEHM Cc1ccc([O-])c(/N=C\c2cccs2)c1 ZINC000100132157 178783839 /nfs/dbraw/zinc/78/38/39/178783839.db2.gz NLJMPZLJRDIZQW-JYRVWZFOSA-N -1 3 217.293 3.513 10 30 BHEEHM C/C(=N\[O-])c1ccc(OCCC(C)(C)C)cc1 ZINC000103330419 188336881 /nfs/dbraw/zinc/33/68/81/188336881.db2.gz ZNZGAPCDAUDOKY-RVDMUPIBSA-N -1 3 235.327 3.700 10 30 BHEEHM C/C(=N\[O-])c1cccc(OCCC(C)(C)C)c1 ZINC000103330425 188336658 /nfs/dbraw/zinc/33/66/58/188336658.db2.gz VBPBGJZVFZYNAE-RVDMUPIBSA-N -1 3 235.327 3.700 10 30 BHEEHM N#Cc1cc(F)ccc1Sc1ccc([O-])cc1 ZINC000104250290 181088511 /nfs/dbraw/zinc/08/85/11/181088511.db2.gz KYGCUVXDMNMYNJ-UHFFFAOYSA-N -1 3 245.278 3.554 10 30 BHEEHM CCCCCCCCCCCCc1nn[n-]n1 ZINC000110371941 368750111 /nfs/dbraw/zinc/75/01/11/368750111.db2.gz BZPBWSWQQGPODG-UHFFFAOYSA-N -1 3 238.379 3.663 10 30 BHEEHM CCCCCCCCCCCCc1nnn[n-]1 ZINC000110371941 368750104 /nfs/dbraw/zinc/75/01/04/368750104.db2.gz BZPBWSWQQGPODG-UHFFFAOYSA-N -1 3 238.379 3.663 10 30 BHEEHM [O-]/N=C(\Cl)Cc1cccc(-c2ccccc2)c1 ZINC000113991017 368914474 /nfs/dbraw/zinc/91/44/74/368914474.db2.gz LJHNNUARHBSDIB-PEZBUJJGSA-N -1 3 245.709 3.923 10 30 BHEEHM Cc1ccsc1/C(=N\[O-])c1ccccc1C ZINC000140647126 345815736 /nfs/dbraw/zinc/81/57/36/345815736.db2.gz IJHLLQSUHSVDDX-OWBHPGMISA-N -1 3 231.320 3.592 10 30 BHEEHM [O-]/N=C1\CCCc2ccc(-c3ccccc3)cc21 ZINC000166626976 346683840 /nfs/dbraw/zinc/68/38/40/346683840.db2.gz OVXZMHWFIDGVOX-WUKNDPDISA-N -1 3 237.302 3.868 10 30 BHEEHM [O-]/N=C1\c2ccccc2CC[C@H]1c1ccccc1 ZINC000167314014 346704743 /nfs/dbraw/zinc/70/47/43/346704743.db2.gz HVKLZHGBFDINIQ-MWWIPNPYSA-N -1 3 237.302 3.595 10 30 BHEEHM [O-]/N=C1\c2ccccc2CC[C@@H]1c1ccccc1 ZINC000167314136 346704627 /nfs/dbraw/zinc/70/46/27/346704627.db2.gz HVKLZHGBFDINIQ-XNSRXUQDSA-N -1 3 237.302 3.595 10 30 BHEEHM CCCCc1cc2cc(/C(C)=N/[O-])ccc2o1 ZINC000211499537 349272523 /nfs/dbraw/zinc/27/25/23/349272523.db2.gz VTVQJAVTKCTLAC-XNTDXEJSSA-N -1 3 231.295 3.974 10 30 BHEEHM [O-]/N=C1/c2ccccc2CCC12CCCCC2 ZINC000221090705 350195676 /nfs/dbraw/zinc/19/56/76/350195676.db2.gz NRSIQKSMNOUXEJ-PEZBUJJGSA-N -1 3 229.323 3.762 10 30 BHEEHM [O-]c1ccc(N=Cc2c[nH]c3ccccc23)cc1 ZINC000254301004 388638782 /nfs/dbraw/zinc/63/87/82/388638782.db2.gz YSJOHAQUDMOXRF-UHFFFAOYSA-N -1 3 236.274 3.624 10 30 BHEEHM [O-]c1ccc2ccccc2c1C=Nc1ccncc1 ZINC000254307915 388639368 /nfs/dbraw/zinc/63/93/68/388639368.db2.gz KDENKZSIDMLZSZ-UHFFFAOYSA-N -1 3 248.285 3.691 10 30 BHEEHM [O-]c1ccc2ccccc2c1C=Nc1cccnc1 ZINC000254482622 388781575 /nfs/dbraw/zinc/78/15/75/388781575.db2.gz URFRPBXPIPHXNL-UHFFFAOYSA-N -1 3 248.285 3.691 10 30 BHEEHM [O-]N=C(c1ccccc1)c1ccccc1Cl ZINC000254490534 388783804 /nfs/dbraw/zinc/78/38/04/388783804.db2.gz VZGCWPMHKLHOAG-UHFFFAOYSA-N -1 3 231.682 3.567 10 30 BHEEHM [O-]c1cc(C=Nc2ccc(Cl)cc2)ccc1O ZINC000254577804 398319552 /nfs/dbraw/zinc/31/95/52/398319552.db2.gz LCOKEDZUTVJLKM-UHFFFAOYSA-N -1 3 247.681 3.502 10 30 BHEEHM [O-]N=C1CC[C@H](c2ccccc2)c2ccccc21 ZINC000257351236 345773630 /nfs/dbraw/zinc/77/36/30/345773630.db2.gz CUNFMDVPFQXOLA-CYBMUJFWSA-N -1 3 237.302 3.791 10 30 BHEEHM [O-]N=C1CC[C@@H](c2ccccc2)c2ccccc21 ZINC000257351237 345773564 /nfs/dbraw/zinc/77/35/64/345773564.db2.gz CUNFMDVPFQXOLA-ZDUSSCGKSA-N -1 3 237.302 3.791 10 30 BHEEHM Cc1ccc([O-])c(N=Cc2ccc(F)cc2)c1 ZINC000257353070 345774412 /nfs/dbraw/zinc/77/44/12/345774412.db2.gz PERNMEZVJZOVRO-UHFFFAOYSA-N -1 3 229.254 3.590 10 30 BHEEHM C/C(CC(C)C)=N\c1ccc([O-])cc1F ZINC000308694342 527538589 /nfs/dbraw/zinc/53/85/89/527538589.db2.gz CFQVSGNGHKADBP-NTEUORMPSA-N -1 3 209.264 3.670 10 30 BHEEHM [O-]c1cc(C(F)(F)F)c(F)c(C(F)(F)F)c1 ZINC000396047688 344586578 /nfs/dbraw/zinc/58/65/78/344586578.db2.gz GICUISOEXQDCCH-UHFFFAOYSA-N -1 3 248.097 3.569 10 30 BHEEHM C=C(C)Cc1c(C)ccc(Br)c1[O-] ZINC000575457945 387021621 /nfs/dbraw/zinc/02/16/21/387021621.db2.gz PJBIHQHZHXOFPX-UHFFFAOYSA-N -1 3 241.128 3.582 10 30 BHEEHM C=C(Cl)Cc1c(Cl)ccc(C)c1[O-] ZINC000575467166 387076369 /nfs/dbraw/zinc/07/63/69/387076369.db2.gz PULMFFSUQPRCRM-UHFFFAOYSA-N -1 3 217.095 3.649 10 30 BHEEHM C=C(C)Cc1cc(C)cc(Br)c1[O-] ZINC000575562871 387703710 /nfs/dbraw/zinc/70/37/10/387703710.db2.gz MXNOPOJXBIVECD-UHFFFAOYSA-N -1 3 241.128 3.582 10 30 BHEEHM C=C(Cl)Cc1cc(C)cc(Cl)c1[O-] ZINC000575564724 386062170 /nfs/dbraw/zinc/06/21/70/386062170.db2.gz YDXGTLZKKZXFJB-UHFFFAOYSA-N -1 3 217.095 3.649 10 30 BHEEHM C/C(=N\[O-])c1cc2ccc(Cl)cc2s1 ZINC000584609745 358271945 /nfs/dbraw/zinc/27/19/45/358271945.db2.gz YPZQUNDRFZGRRU-WUXMJOGZSA-N -1 3 225.700 3.753 10 30 BHEEHM CCCCCCCCCC[C@@H]1C[N-]C(=S)O1 ZINC000584627044 387503753 /nfs/dbraw/zinc/50/37/53/387503753.db2.gz GUPPPCOFGAAYJT-GFCCVEGCSA-N -1 3 243.416 3.791 10 30 BHEEHM CCCCCCCCCC[C@H]1C[N-]C(=S)O1 ZINC000584627047 358296662 /nfs/dbraw/zinc/29/66/62/358296662.db2.gz GUPPPCOFGAAYJT-LBPRGKRZSA-N -1 3 243.416 3.791 10 30 BHEEHM