smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(O)c2c(c1)C(=O)c1cc3c(c([O-])c1C2=O)[C@@H](O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O)[C@@H]1OC)[C@@H](OC)[C@](C)(O)C3=O ZINC000005329634 552497340 /nfs/dbraw/zinc/49/73/40/552497340.db2.gz VHJWDTPKSIFZBV-LTCSEEJLSA-N -1 0 588.562 1.038 40 10 in-vitro KDCBRM COc1cc(O)c2c(c1)C(=O)c1cc3c(c([O-])c1C2=O)[C@@H](O[C@@H]1O[C@@H](C)[C@H](OC)[C@H](O)[C@@H]1OC)[C@@H](OC)[C@](C)(O)C3=O ZINC000005329638 552497297 /nfs/dbraw/zinc/49/72/97/552497297.db2.gz VHJWDTPKSIFZBV-PWVQGAMDSA-N -1 0 588.562 1.038 40 10 in-vitro KDCBRM COc1cc(O)c2c(c1)C(=O)c1cc3c(c([O-])c1C2=O)[C@@H](O[C@@H]1O[C@H](C)[C@@H](OC)[C@H](O)[C@@H]1OC)[C@@H](OC)[C@](C)(O)C3=O ZINC000005329640 552497359 /nfs/dbraw/zinc/49/73/59/552497359.db2.gz VHJWDTPKSIFZBV-DGNWOUMMSA-N -1 0 588.562 1.038 40 10 in-vitro KDCBRM COc1cc(O)c2c(c1)C(=O)c1cc3c(c([O-])c1C2=O)[C@@H](O[C@@H]1O[C@@H](C)[C@@H](OC)[C@H](O)[C@@H]1OC)[C@@H](OC)[C@](C)(O)C3=O ZINC000005329641 552497420 /nfs/dbraw/zinc/49/74/20/552497420.db2.gz VHJWDTPKSIFZBV-AJHIHQTHSA-N -1 0 588.562 1.038 40 10 in-vitro KDCBRM COc1ccc2c(c1)N(C)/C(=c1/s/c(=C3\C(C)=NN(c4cccc(S(=O)(=O)[O-])c4)C3=O)n(C)c1=O)S2 ZINC000006821660 552973198 /nfs/dbraw/zinc/97/31/98/552973198.db2.gz CPQWYCZJLSIDFF-YLRGQORSSA-N -1 0 544.636 1.583 40 10 KDCBRM COCCN1C(=O)[N-]C(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C1=O ZINC000009122752 1066433629 /nfs/dbraw/zinc/43/36/29/1066433629.db2.gz ZYSXPJMCXYUKGZ-XSVZSIDJSA-N -1 0 509.519 1.197 40 10 KDCBRM O=C(Cn1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c2ccccc21)N1CCOCC1 ZINC000009259795 553228035 /nfs/dbraw/zinc/22/80/35/553228035.db2.gz LZFAUOBBWCQYAD-ODLFYWEKSA-N -1 0 502.483 1.895 40 10 KDCBRM CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O ZINC000059091611 554377276 /nfs/dbraw/zinc/37/72/76/554377276.db2.gz ZACGCIJOSAVHQF-MPODBYEKSA-N -1 0 609.506 1.446 40 10 in-vitro KDCBRM CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(I)c1OCC(=O)[O-] ZINC000059139810 554383400 /nfs/dbraw/zinc/38/34/00/554383400.db2.gz QUUFHDVPPNDMJZ-UHFFFAOYSA-N -1 0 504.302 1.752 40 10 KDCBRM O=C1[N-]C(=O)C(=CNNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC(c3ccccc3)CC2)C(=O)N1 ZINC000059490016 554398633 /nfs/dbraw/zinc/39/86/33/554398633.db2.gz CKTWXUSNIQCTTQ-UHFFFAOYSA-N -1 0 514.520 1.330 40 10 KDCBRM CCOC(=O)C1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)/C1=c1/s/c(=C2/Sc3ccccc3N2C)c(=O)n1C ZINC000100521022 554409234 /nfs/dbraw/zinc/40/92/34/554409234.db2.gz BLYCSRGWEOKVFH-TYZOZWQUSA-N -1 0 572.646 1.118 40 10 KDCBRM Cc1[n-]n(C(=O)CC(=O)NC(=O)CC(=O)Nc2ccccc2F)c(=O)c1N=Nc1ccc([N+](=O)[O-])cc1 ZINC000102970567 555181434 /nfs/dbraw/zinc/18/14/34/555181434.db2.gz BLNUOIYFXDGPAX-CWHMERMBSA-N -1 0 511.426 1.993 40 10 KDCBRM Cc1[n-]n(C(=O)CC(=O)NC(=O)CC(=O)Nc2ccccc2F)c(=O)c1N=Nc1ccc([N+](=O)[O-])cc1 ZINC000102970570 555181437 /nfs/dbraw/zinc/18/14/37/555181437.db2.gz BLNUOIYFXDGPAX-ZPKNHPDFSA-N -1 0 511.426 1.993 40 10 KDCBRM CN1C(=O)C(=Cc2cc(I)c(OCC(=O)[O-])c(I)c2)C(=O)N(C)C1=S ZINC000103856490 571366232 /nfs/dbraw/zinc/36/62/32/571366232.db2.gz ZPOXQBPNPSDDKB-UHFFFAOYSA-N -1 0 586.145 1.958 40 10 KDCBRM Cc1[n-]n(C(=O)CC(=O)NC(=O)CC(=O)Nc2ccccc2F)c(=O)c1N=Nc1ccc([N+](=O)[O-])cc1 ZINC000104293029 571378534 /nfs/dbraw/zinc/37/85/34/571378534.db2.gz BLNUOIYFXDGPAX-MJAPIOKUSA-N -1 0 511.426 1.993 40 10 KDCBRM Cc1[n-]n(C(=O)CC(=O)NC(=O)CC(=O)Nc2ccccc2F)c(=O)c1N=Nc1ccc([N+](=O)[O-])cc1 ZINC000104293038 571378524 /nfs/dbraw/zinc/37/85/24/571378524.db2.gz BLNUOIYFXDGPAX-UMQBKLLPSA-N -1 0 511.426 1.993 40 10 KDCBRM COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)[O-])C[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)cc1O ZINC000107434825 291718072 /nfs/dbraw/zinc/71/80/72/291718072.db2.gz KXSOUIKZMJRRKL-BQYLRUKMSA-N -1 0 530.482 1.333 40 10 biogenic,in-vitro KDCBRM O=C(/C=C/c1ccc(O)c(O)c1)OC[C@@H]1O[C@]2(C(=O)[O-])C[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H](O)[C@H]1O2 ZINC000299817668 572139575 /nfs/dbraw/zinc/13/95/75/572139575.db2.gz NIILNOCOQHUXGJ-RHASTKNUSA-N -1 0 544.465 1.020 40 10 biogenic,in-vitro KDCBRM Cn1c2cc(NC=C3C(=O)[N-]C(=O)N(CCc4ccccc4)C3=O)c(N3CCOCC3)cc2n(C)c1=O ZINC000408527266 572159594 /nfs/dbraw/zinc/15/95/94/572159594.db2.gz DCVUQFGPEXKQSA-FBMGVBCBSA-N -1 0 504.547 1.331 40 10 KDCBRM COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(=O)(=O)N4CCOCC4)cc3C)C2=O)cc1 ZINC000408530181 572170866 /nfs/dbraw/zinc/17/08/66/572170866.db2.gz IXUUKBWNUPOGPE-RGEXLXHISA-N -1 0 500.533 1.603 40 10 KDCBRM CCc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2cc3c(cc2N2CCOCC2)n(C)c(=O)n3C)C1=O ZINC000408530538 572172387 /nfs/dbraw/zinc/17/23/87/572172387.db2.gz JDAXLUUGZYDRMI-BMRADRMJSA-N -1 0 504.547 1.855 40 10 KDCBRM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3cc4c(cc3N3CCOCC3)n(C)c(=O)n4C)C2=O)c1C ZINC000408533912 572184919 /nfs/dbraw/zinc/18/49/19/572184919.db2.gz PNKRQWMIPVQTHF-VKAVYKQESA-N -1 0 504.547 1.909 40 10 KDCBRM Cn1c2cc(NC=C3C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)c(N3CCOCC3)cc2n(C)c1=O ZINC000408535029 572187685 /nfs/dbraw/zinc/18/76/85/572187685.db2.gz SECVDBQQJVUPCW-SSZFMOIBSA-N -1 0 510.938 1.946 40 10 KDCBRM COc1ccccc1N1C(=O)[N-]C(=O)C(=CNN2C(=O)c3cccc4c(N5CCOCC5)ccc(c43)C2=O)C1=O ZINC000408536378 572191216 /nfs/dbraw/zinc/19/12/16/572191216.db2.gz WIYYPIFUHWDGBN-XDJHFCHBSA-N -1 0 541.520 1.953 40 10 KDCBRM COc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2cc3c(cc2N2CCOCC2)n(C)c(=O)n3C)C1=O ZINC000408537232 572193730 /nfs/dbraw/zinc/19/37/30/572193730.db2.gz ZOGYNCOXZRILEN-CCEZHUSRSA-N -1 0 506.519 1.301 40 10 KDCBRM COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Br)c1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000408753447 1066396939 /nfs/dbraw/zinc/39/69/39/1066396939.db2.gz IVIDYPVGQOPOEE-UHFFFAOYSA-N -1 0 526.277 1.883 40 10 KDCBRM COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Br)c1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000408765178 1066397109 /nfs/dbraw/zinc/39/71/09/1066397109.db2.gz ZWCRERZGTAQCAK-UHFFFAOYSA-N -1 0 526.277 1.883 40 10 KDCBRM CN1C(=O)C(=Cc2cc(I)c(OCC(=O)[O-])c(I)c2)C(=O)N(C)C1=O ZINC000408771341 1066396846 /nfs/dbraw/zinc/39/68/46/1066396846.db2.gz FVDYJJIKHPYBIA-UHFFFAOYSA-N -1 0 570.077 1.793 40 10 KDCBRM COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(I)c1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000408885808 1066397701 /nfs/dbraw/zinc/39/77/01/1066397701.db2.gz BCNAOVGDIYVVJF-UHFFFAOYSA-N -1 0 573.277 1.725 40 10 KDCBRM CN1C(=O)/C(=C/c2cc(I)c(OCC(=O)[O-])c(I)c2)C(=O)NC1=S ZINC000408913540 1066397416 /nfs/dbraw/zinc/39/74/16/1066397416.db2.gz VKLLUXAYLTXVJC-FARCUNLSSA-N -1 0 572.118 1.616 40 10 KDCBRM COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Br)c1OS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000408923546 1066397614 /nfs/dbraw/zinc/39/76/14/1066397614.db2.gz JMEZBXWOJWCBAO-UHFFFAOYSA-N -1 0 538.332 1.933 40 10 KDCBRM COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(I)c1OS(=O)(=O)c1ccccc1 ZINC000409071894 1066401668 /nfs/dbraw/zinc/40/16/68/1066401668.db2.gz QLDLSQAEISVELT-UHFFFAOYSA-N -1 0 528.280 1.817 40 10 KDCBRM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc(I)c1OCC(N)=O ZINC000409217804 1066210816 /nfs/dbraw/zinc/21/08/16/1066210816.db2.gz BUHPIIVWHIORRU-VGOFMYFVSA-N -1 0 551.293 1.926 40 10 KDCBRM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc(I)c1OCC(N)=O ZINC000409219704 1066403338 /nfs/dbraw/zinc/40/33/38/1066403338.db2.gz PEURSKJWYVAKIT-NTUHNPAUSA-N -1 0 521.267 1.830 40 10 KDCBRM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc(I)c1OCC(N)=O ZINC000409219713 1066403375 /nfs/dbraw/zinc/40/33/75/1066403375.db2.gz UERPUTMIXHJVJB-AWNIVKPZSA-N -1 0 539.257 1.969 40 10 KDCBRM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(I)c1OCC(N)=O ZINC000409219751 1066403416 /nfs/dbraw/zinc/40/34/16/1066403416.db2.gz PVEZMMOTNHSQQH-AWNIVKPZSA-N -1 0 566.264 1.739 40 10 KDCBRM COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)ccc3OCC(N)=O)C2=O)cc1 ZINC000409220382 1066403393 /nfs/dbraw/zinc/40/33/93/1066403393.db2.gz YILWXDIRYGPPMM-OQLLNIDSSA-N -1 0 502.277 1.766 40 10 KDCBRM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(Br)c1OCC(N)=O ZINC000409222130 1066403231 /nfs/dbraw/zinc/40/32/31/1066403231.db2.gz ABPVKLXXSSAEHX-WLRTZDKTSA-N -1 0 519.264 1.896 40 10 KDCBRM COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c(OCC(N)=O)c(OC)c3)C2=O)cc1 ZINC000409222435 1066403204 /nfs/dbraw/zinc/40/32/04/1066403204.db2.gz DATSBVHVRQLGAV-VGOFMYFVSA-N -1 0 579.303 1.617 40 10 KDCBRM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(OCC(N)=O)c(OC)c3)C2=O)cc1 ZINC000409223087 1066210708 /nfs/dbraw/zinc/21/07/08/1066210708.db2.gz GHMRQJFYAWDZMN-VGOFMYFVSA-N -1 0 504.293 1.997 40 10 KDCBRM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc(I)c1OCC(N)=O ZINC000409224151 1066403499 /nfs/dbraw/zinc/40/34/99/1066403499.db2.gz KYSQOFCOZDTUOC-AWNIVKPZSA-N -1 0 537.266 1.536 40 10 KDCBRM COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(OCC(N)=O)c(OC)c3)C2=O)cc1 ZINC000409224603 1066210759 /nfs/dbraw/zinc/21/07/59/1066210759.db2.gz MRYQFOLGYLZPNE-VGOFMYFVSA-N -1 0 532.303 1.775 40 10 KDCBRM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(Br)c1OCC(N)=O ZINC000409226382 1066403261 /nfs/dbraw/zinc/40/32/61/1066403261.db2.gz VOQPOCXOKPDLET-AWNIVKPZSA-N -1 0 519.264 1.896 40 10 KDCBRM COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(N)=O)c(Br)c3)C2=O)cc1 ZINC000409226518 1066403514 /nfs/dbraw/zinc/40/35/14/1066403514.db2.gz ULVBKAZZQWCMIE-RIYZIHGNSA-N -1 0 502.277 1.766 40 10 KDCBRM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c(OCC(N)=O)c(OC)c3)C2=O)cc1 ZINC000409226810 1066403444 /nfs/dbraw/zinc/40/34/44/1066403444.db2.gz VWYLTMDMBRWUBN-VGOFMYFVSA-N -1 0 551.293 1.839 40 10 KDCBRM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(I)c1OCC(N)=O ZINC000409227330 1066403299 /nfs/dbraw/zinc/40/32/99/1066403299.db2.gz XRQFMXAWCYNGDL-WLRTZDKTSA-N -1 0 566.264 1.739 40 10 KDCBRM COc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc(I)c1OCC(N)=O ZINC000409268279 1066403768 /nfs/dbraw/zinc/40/37/68/1066403768.db2.gz RWQTUOWIJGGWFT-QPEQYQDCSA-N -1 0 537.335 1.995 40 10 KDCBRM O=C([O-])CN1C(=O)/C(=C\c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)SC1=S ZINC000409381560 1066404713 /nfs/dbraw/zinc/40/47/13/1066404713.db2.gz GOXHDNLGFVMCJS-RIYZIHGNSA-N -1 0 501.380 1.973 40 10 KDCBRM O=C(COc1ccc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1I)N1CCOCC1 ZINC000409398764 1066210843 /nfs/dbraw/zinc/21/08/43/1066210843.db2.gz CMSOSJSCAKMIIK-ATVHPVEESA-N -1 0 533.322 1.990 40 10 KDCBRM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(I)c1OCC(=O)N1CCOCC1 ZINC000409404124 1066404778 /nfs/dbraw/zinc/40/47/78/1066404778.db2.gz CGYHPYSLNFIVCW-BOPFTXTBSA-N -1 0 563.348 1.999 40 10 KDCBRM