smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2CNc2ccc3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c3c2)c1 ZINC000004522861 552462647 /nfs/dbraw/zinc/46/26/47/552462647.db2.gz AIBIWCKHWTUBPW-UHFFFAOYSA-N -3 0 637.553 2.391 40 10 KECBRL Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(S(=O)(=O)/C=C\S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O ZINC000005487166 552502994 /nfs/dbraw/zinc/50/29/94/552502994.db2.gz MFAKEALTBQSBRB-HJWRWDBZSA-N -2 0 564.575 2.167 40 10 KECBRL O=C1c2c(O)cc(S(=O)(=O)[O-])cc2C=C(S(=O)(=O)[O-])C1=NNc1ccc(S(=O)(=O)[O-])cc1 ZINC000012405015 553362947 /nfs/dbraw/zinc/36/29/47/553362947.db2.gz QUIGZRGHRCBCRU-ZCXUNETKSA-N -3 0 504.476 2.407 40 10 KECBRL Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(S(=O)(=O)/C=C/S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O ZINC000049780648 554325965 /nfs/dbraw/zinc/32/59/65/554325965.db2.gz MFAKEALTBQSBRB-CMDGGOBGSA-N -2 0 564.575 2.167 40 10 KECBRL O=S(=O)([O-])OCCS(=O)(=O)c1ccc(/N=N/c2cc3c(cccc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)cc1 ZINC000100019446 554181988 /nfs/dbraw/zinc/18/19/88/554181988.db2.gz BNKAJLNIZFSEQX-FMQUCBEESA-N -3 0 580.596 2.342 40 10 KECBRL CC(=O)Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)C(=NNc1cc(S(=O)(=O)[O-])ccc1O)C(S(=O)(=O)[O-])=C2 ZINC000100069847 554200610 /nfs/dbraw/zinc/20/06/10/554200610.db2.gz MCSWYFKMEBKICZ-MRCUWXFGSA-N -3 0 561.528 2.365 40 10 KECBRL CC(=O)Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)C(=NNc1cc(S(=O)(=O)[O-])ccc1O)C(S(=O)(=O)[O-])=C2 ZINC000100069849 554200575 /nfs/dbraw/zinc/20/05/75/554200575.db2.gz MCSWYFKMEBKICZ-QZQOTICOSA-N -3 0 561.528 2.365 40 10 KECBRL CC(=O)Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)C(=NNc1cc(S(=O)(=O)[O-])ccc1O)C(S(=O)(=O)[O-])=C2 ZINC000254713612 572303315 /nfs/dbraw/zinc/30/33/15/572303315.db2.gz MCSWYFKMEBKICZ-UHFFFAOYSA-N -3 0 561.528 2.365 40 10 KECBRL CC(=O)Nc1cc2c(cc1S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N=Nc1ccc(S(N)(=O)=O)cc1)c2O ZINC000261161909 572103071 /nfs/dbraw/zinc/10/30/71/572103071.db2.gz RALNLQYPLYWQRT-UHFFFAOYSA-N -2 0 544.545 2.060 40 10 KECBRL CC(=O)Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)C(=NNc1cccc(P(=O)([O-])[O-])c1)C(S(=O)(=O)[O-])=C2 ZINC000263618241 1066359495 /nfs/dbraw/zinc/35/94/95/1066359495.db2.gz RXJPLRCBOFBATC-UHFFFAOYSA-N -4 0 545.444 2.216 40 10 KECBRL CCc1nnc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccccc4OC)C3=O)cc2)s1 ZINC000408534235 572185657 /nfs/dbraw/zinc/18/56/57/572185657.db2.gz PTYNYLDMCQFANR-NTCAYCPXSA-N -2 0 528.572 2.489 40 10 KECBRL COc1cc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4cc(C)ccc4C)C3=O)cc2)nc(OC)n1 ZINC000408534673 572186568 /nfs/dbraw/zinc/18/65/68/572186568.db2.gz WIKKKFGNEWTIEY-QGOAFFKASA-N -2 0 552.569 2.490 40 10 KECBRL COc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000408692531 1066388278 /nfs/dbraw/zinc/38/82/78/1066388278.db2.gz ONHRMJZJIDVJRM-WUXMJOGZSA-N -2 0 514.272 2.168 40 10 KECBRL Cc1cc(N2C(=O)[N-]C(=O)C(=Cc3c(O)n(-c4ccccc4)c(=S)[n-]c3=O)C2=O)ccc1Br ZINC000408752234 1066390282 /nfs/dbraw/zinc/39/02/82/1066390282.db2.gz CKFSLCPAEXHIMW-IPJDOKCGSA-N -2 0 527.356 2.331 40 10 KECBRL Cc1cc(N2C(=O)[N-]C(=O)C(=Cc3c(O)n(-c4ccccc4)c(=S)[n-]c3=O)C2=O)ccc1Br ZINC000408752236 1066389679 /nfs/dbraw/zinc/38/96/79/1066389679.db2.gz CKFSLCPAEXHIMW-YVGNARHYSA-N -2 0 527.356 2.331 40 10 KECBRL O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cc([N+](=O)[O-])cc(I)c1[O-] ZINC000408851055 1066208257 /nfs/dbraw/zinc/20/82/57/1066208257.db2.gz VJCWPWRKVRMZJA-NYYWCZLTSA-N -2 0 523.195 2.300 40 10 KECBRL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000408860136 1066391478 /nfs/dbraw/zinc/39/14/78/1066391478.db2.gz YFLCVVRIMSNPIV-UUILKARUSA-N -2 0 519.260 2.316 40 10 KECBRL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc(I)c1O ZINC000408941743 1066209218 /nfs/dbraw/zinc/20/92/18/1066209218.db2.gz PPLKBYPYMDFCPM-WUXMJOGZSA-N -2 0 508.224 2.370 40 10 KECBRL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(I)c1OCC(=O)[O-] ZINC000408950406 1066394300 /nfs/dbraw/zinc/39/43/00/1066394300.db2.gz JWHNGVGLBVCWTH-UUILKARUSA-N -2 0 566.260 2.158 40 10 KECBRL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)c(Br)cc1OCC(=O)[O-] ZINC000408950466 1066210087 /nfs/dbraw/zinc/21/00/87/1066210087.db2.gz KKENXRLHLOCLJX-UUILKARUSA-N -2 0 519.260 2.316 40 10 KECBRL O=C([O-])COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1I ZINC000408957053 1066395185 /nfs/dbraw/zinc/39/51/85/1066395185.db2.gz ZWTNNSZZZYHUTO-LFYBBSHMSA-N -2 0 536.234 2.150 40 10 KECBRL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000409041918 1066212274 /nfs/dbraw/zinc/21/22/74/1066212274.db2.gz KXXRPVCLTOCQJL-WLRTZDKTSA-N -2 0 520.248 2.496 40 10 KECBRL COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c(OCC(=O)[O-])c(OC)c3)C2=O)cc1 ZINC000409043155 1066400783 /nfs/dbraw/zinc/40/07/83/1066400783.db2.gz QBCCLVCVWMGJTG-VGOFMYFVSA-N -2 0 552.277 2.438 40 10 KECBRL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000409043465 1066400272 /nfs/dbraw/zinc/40/02/72/1066400272.db2.gz FKROMLCWZAFZAI-AWNIVKPZSA-N -2 0 538.250 2.135 40 10 KECBRL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000409043595 1066212479 /nfs/dbraw/zinc/21/24/79/1066212479.db2.gz RWGKVNWJCSVLBO-AWNIVKPZSA-N -2 0 567.248 2.338 40 10 KECBRL COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(OCC(=O)[O-])c(OC)c3)C2=O)cc1 ZINC000409044894 1066400187 /nfs/dbraw/zinc/40/01/87/1066400187.db2.gz DDUFULSXNZYUDD-VGOFMYFVSA-N -2 0 533.287 2.374 40 10 KECBRL COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)[O-])c(Br)c3)C2=O)cc1 ZINC000409045182 1066399870 /nfs/dbraw/zinc/39/98/70/1066399870.db2.gz FVHMEZWORFRGNL-RIYZIHGNSA-N -2 0 503.261 2.366 40 10 KECBRL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000409046110 1066400161 /nfs/dbraw/zinc/40/01/61/1066400161.db2.gz IOXUUTCLDLDOKM-AWNIVKPZSA-N -2 0 520.248 2.496 40 10 KECBRL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000409046208 1066399923 /nfs/dbraw/zinc/39/99/23/1066399923.db2.gz JFMLAVNGKFHDOO-WLRTZDKTSA-N -2 0 567.248 2.338 40 10 KECBRL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000409046242 1066400113 /nfs/dbraw/zinc/40/01/13/1066400113.db2.gz JNABZNUREAMMSI-NTUHNPAUSA-N -2 0 522.251 2.430 40 10 KECBRL COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)ccc3OCC(=O)[O-])C2=O)cc1 ZINC000409058814 1066401568 /nfs/dbraw/zinc/40/15/68/1066401568.db2.gz TYCGWWUUINGGKC-OQLLNIDSSA-N -2 0 503.261 2.366 40 10 KECBRL COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c(OCC(=O)[O-])c(OC)c3)C2=O)cc1 ZINC000409060407 1066401824 /nfs/dbraw/zinc/40/18/24/1066401824.db2.gz ZPPHKWRUGHYPQY-VGOFMYFVSA-N -2 0 580.287 2.216 40 10 KECBRL COc1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000409370952 1066412214 /nfs/dbraw/zinc/41/22/14/1066412214.db2.gz AAPVQGUNPUXDTK-LFYBBSHMSA-N -2 0 526.239 2.018 40 10 KECBRL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000409373203 1066412252 /nfs/dbraw/zinc/41/22/52/1066412252.db2.gz FUFGVNQEYUTSDJ-AWNIVKPZSA-N -2 0 540.266 2.408 40 10 KECBRL