smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1ccc2c(c1)c(=O)oc1ccc(O)c([O-])c12 ZINC000087493592 383847599 /nfs/dbraw/zinc/84/75/99/383847599.db2.gz CIBLWEYTLAIXMO-UHFFFAOYSA-N -1 1 243.218 1.940 10 10 BDCEMM Cc1cc(=O)oc2c(O)c([O-])c(O)cc12 ZINC000014814620 384503630 /nfs/dbraw/zinc/50/36/30/384503630.db2.gz CAGUTVUOXNGRLF-UHFFFAOYSA-N -1 1 208.169 1.218 10 10 BDCEMM CCOC(=O)CNCc1cccc(F)c1[O-] ZINC000083355209 170225572 /nfs/dbraw/zinc/22/55/72/170225572.db2.gz HKJITQZZHLNVJJ-UHFFFAOYSA-N -1 1 227.235 1.184 10 10 BDCEMM Cc1cc([O-])c([C@H]([NH3+])C(=O)[O-])cc1Cl ZINC000072196232 178196993 /nfs/dbraw/zinc/19/69/93/178196993.db2.gz RLPWUVGFBGRIEW-QMMMGPOBSA-N -1 1 215.636 1.438 10 10 BDCEMM Cc1cc(=O)n(-c2ccc(O)c(O)c2)[n-]1 ZINC000038458006 168133631 /nfs/dbraw/zinc/13/36/31/168133631.db2.gz RMOKNHGNDASXBP-UHFFFAOYSA-N -1 1 206.201 1.210 10 10 BDCEMM CC[N@@H+](CC(=O)[O-])Cc1cc(F)cc(F)c1[O-] ZINC000708076081 977414090 /nfs/dbraw/zinc/41/40/90/977414090.db2.gz RMTSFPLYMGRHTO-UHFFFAOYSA-N -1 1 245.225 1.577 10 10 BDCEMM O=C1[N-]C(=O)C(=Cc2ccc(O)c(O)c2)S1 ZINC000033392137 187321259 /nfs/dbraw/zinc/32/12/59/187321259.db2.gz MYQOFENGCCDZOW-YWEYNIOJSA-N -1 1 237.236 1.422 10 10 BDCEMM Oc1cccc(Cl)c1C[NH2+]C1COC1 ZINC000127349616 344236149 /nfs/dbraw/zinc/23/61/49/344236149.db2.gz JROWRTJWNUGYCO-UHFFFAOYSA-N -1 1 213.664 1.534 10 10 BDCEMM O=C1NC[C@H](c2cccc(Cl)c2[O-])N1 ZINC000306823700 353041753 /nfs/dbraw/zinc/04/17/53/353041753.db2.gz UJWYOXMKDOGDFC-SSDOTTSWSA-N -1 1 212.636 1.400 10 10 BDCEMM C[C@H]1CC(=O)NN=C1c1ccc([O-])c(Cl)c1 ZINC000082304799 177062965 /nfs/dbraw/zinc/06/29/65/177062965.db2.gz QESHWCUECRKCLU-LURJTMIESA-N -1 1 238.674 1.906 10 10 BDCEMM Nc1ccc(C=C2SC(=S)[N-]C2=O)cc1 ZINC000017136161 347231576 /nfs/dbraw/zinc/23/15/76/347231576.db2.gz JZCFZLIAXVFDMF-YVMONPNESA-N -1 1 236.321 1.758 10 10 BDCEMM C[C@H](C(=O)[O-])[N@@H+](C)Cc1cc(F)cc(F)c1[O-] ZINC000708076160 977413510 /nfs/dbraw/zinc/41/35/10/977413510.db2.gz SWZNMSBMNXKAEW-ZCFIWIBFSA-N -1 1 245.225 1.575 10 10 BDCEMM O=C1NC[C@@H](c2cccc(Cl)c2[O-])N1 ZINC000306823701 351129575 /nfs/dbraw/zinc/12/95/75/351129575.db2.gz UJWYOXMKDOGDFC-ZETCQYMHSA-N -1 1 212.636 1.400 10 10 BDCEMM CC[NH+](CC)Cc1c([O-])ccc(C=O)c1[O-] ZINC000014980171 342889923 /nfs/dbraw/zinc/88/99/23/342889923.db2.gz ZWYBOUOVDJXBLZ-UHFFFAOYSA-N -1 1 223.272 1.752 10 10 BDCEMM COc1cc2oc(=O)cc(C)c2c([O-])c1O ZINC000584636649 358321599 /nfs/dbraw/zinc/32/15/99/358321599.db2.gz UOQJVNNSGTTYCX-UHFFFAOYSA-N -1 1 222.196 1.521 10 10 BDCEMM CC(C)(C)OC(=O)[C@@H]([NH3+])c1ccccc1O ZINC000095934930 384412513 /nfs/dbraw/zinc/41/25/13/384412513.db2.gz GPSKLEHIZRFCKB-JTQLQIEISA-N -1 1 223.272 1.734 10 10 BDCEMM [N-]=[N+]=NCCCSc1nc(N)cc(=O)[n-]1 ZINC000042416471 188151094 /nfs/dbraw/zinc/15/10/94/188151094.db2.gz ZBWZXQILDCRHHD-UHFFFAOYSA-N -1 1 226.265 1.145 10 10 BDCEMM O=[N+]([O-])c1ccc(O)c([O-])c1Br ZINC000575686256 387375356 /nfs/dbraw/zinc/37/53/56/387375356.db2.gz KMJLMIUUHPKLMN-UHFFFAOYSA-N -1 1 234.005 1.769 10 10 BDCEMM [NH3+][C@H](C(=O)[O-])c1c([O-])cccc1Cl ZINC000072191185 181608176 /nfs/dbraw/zinc/60/81/76/181608176.db2.gz IZVHHVHKJVWBCD-ZETCQYMHSA-N -1 1 201.609 1.130 10 10 BDCEMM O=C1c2cc(O)c([O-])cc2-c2c1c(O)ccc2O ZINC000584615030 358279243 /nfs/dbraw/zinc/27/92/43/358279243.db2.gz WHWOLDOYUHFLKQ-UHFFFAOYSA-N -1 1 244.202 1.720 10 10 BDCEMM CCOC(=O)Nc1cc(=O)n(-c2ccccc2)[n-]1 ZINC000138164388 368406576 /nfs/dbraw/zinc/40/65/76/368406576.db2.gz ZBQNIYYRIWOHAJ-UHFFFAOYSA-N -1 1 247.254 1.483 10 10 BDCEMM C[C@@H]1CC(=O)NN=C1c1ccc([O-])c(Cl)c1 ZINC000082304797 176050272 /nfs/dbraw/zinc/05/02/72/176050272.db2.gz QESHWCUECRKCLU-ZCFIWIBFSA-N -1 1 238.674 1.906 10 10 BDCEMM O=C(CN1CCCCC1)c1ccc([O-])c(O)c1 ZINC000033639811 343258369 /nfs/dbraw/zinc/25/83/69/343258369.db2.gz OGBFXNKNAJHTID-UHFFFAOYSA-N -1 1 235.283 1.766 10 10 BDCEMM CCc1ccn(CC(=O)c2ccc([O-])c(O)c2)n1 ZINC000504685821 529623765 /nfs/dbraw/zinc/62/37/65/529623765.db2.gz AWZPBHMCBBWVGC-UHFFFAOYSA-N -1 1 246.266 1.740 10 10 BDCEMM Clc1cnc(Sc2nn[n-]n2)s1 ZINC000060217279 368261909 /nfs/dbraw/zinc/26/19/09/368261909.db2.gz WCMILOZEPGJEQV-UHFFFAOYSA-N -1 1 219.682 1.461 10 10 BDCEMM O=C(Cn1ccnc1)c1ccc([O-])c(O)c1 ZINC000013209838 182071020 /nfs/dbraw/zinc/07/10/20/182071020.db2.gz JHQYDDFNYJJOIA-UHFFFAOYSA-N -1 1 218.212 1.177 10 10 BDCEMM O=C([O-])C1C[NH+](Cc2cc(Cl)ccc2[O-])C1 ZINC000083415821 345918714 /nfs/dbraw/zinc/91/87/14/345918714.db2.gz UBFIWOCBPCBPEI-UHFFFAOYSA-N -1 1 241.674 1.562 10 10 BDCEMM COc1cc2ccc([O-])c(O)c2oc1=O ZINC000014776010 384473631 /nfs/dbraw/zinc/47/36/31/384473631.db2.gz PAZMHDIDDBCEEJ-UHFFFAOYSA-N -1 1 208.169 1.213 10 10 BDCEMM C[N@@H+](CC(=O)[O-])Cc1cc(F)cc(F)c1[O-] ZINC000708075209 954991129 /nfs/dbraw/zinc/99/11/29/954991129.db2.gz KFWYVINJTPPFHC-UHFFFAOYSA-N -1 1 231.198 1.187 10 10 BDCEMM O=C1CCCc2cc([O-])c(O)c([N+](=O)[O-])c21 ZINC000025989269 343098896 /nfs/dbraw/zinc/09/88/96/343098896.db2.gz CXOQHHVPOJWTNP-UHFFFAOYSA-N -1 1 223.184 1.525 10 10 in-vivo BDCEMM O=C(c1ccco1)c1ccc([O-])c(O)c1 ZINC000141549347 490614422 /nfs/dbraw/zinc/61/44/22/490614422.db2.gz SBWALWNOOARBPK-UHFFFAOYSA-N -1 1 204.181 1.922 10 10 BDCEMM [O-]c1c(O)c(F)ccc1Br ZINC000039096610 188290528 /nfs/dbraw/zinc/29/05/28/188290528.db2.gz KDNIPXAMGPMTEU-UHFFFAOYSA-N -1 1 206.998 1.999 10 10 BDCEMM O=C1c2ccc([O-])cc2C(=O)c2cc(O)ccc21 ZINC000005844921 384132550 /nfs/dbraw/zinc/13/25/50/384132550.db2.gz RZTIWMXQXBQJNE-UHFFFAOYSA-N -1 1 240.214 1.873 10 10 in-vitro BDCEMM Cc1oc2ccc(O)c([O-])c2c(=O)c1O ZINC000039096787 343382550 /nfs/dbraw/zinc/38/25/50/343382550.db2.gz ZKGMJXQRUGZMRC-UHFFFAOYSA-N -1 1 208.169 1.218 10 10 BDCEMM C/C=C\Cc1cc(C=O)c(O)c(O)c1[O-] ZINC000039096761 384103125 /nfs/dbraw/zinc/10/31/25/384103125.db2.gz YWDPPZMIBBLYKK-IHWYPQMZSA-N -1 1 208.213 1.735 10 10 BDCEMM CC1(C)CC(=O)c2cc(O)c([O-])cc2O1 ZINC000013459403 398088984 /nfs/dbraw/zinc/08/89/84/398088984.db2.gz JGRHFPHUUWREDA-UHFFFAOYSA-N -1 1 208.213 1.842 10 10 BDCEMM COc1cc2oc(=O)ccc2c([O-])c1O ZINC000014776044 175029515 /nfs/dbraw/zinc/02/95/15/175029515.db2.gz ICFLIFNKWPXOAM-UHFFFAOYSA-N -1 1 208.169 1.213 10 10 BDCEMM CC(C)[S@@](=O)c1cccc(O)c1[O-] ZINC000039096138 343382640 /nfs/dbraw/zinc/38/26/40/343382640.db2.gz FTWBOWIMRYMMJZ-ZDUSSCGKSA-N -1 1 200.259 1.614 10 10 BDCEMM O=C1N[C@H](c2cccc(Cl)c2[O-])CO1 ZINC000307172641 351564798 /nfs/dbraw/zinc/56/47/98/351564798.db2.gz QCICXWIOKJBODV-ZETCQYMHSA-N -1 1 213.620 1.827 10 10 BDCEMM O=C1N[C@@H](c2cccc(Cl)c2[O-])CO1 ZINC000307082473 353053377 /nfs/dbraw/zinc/05/33/77/353053377.db2.gz QCICXWIOKJBODV-SSDOTTSWSA-N -1 1 213.620 1.827 10 10 BDCEMM N=C1NC(=S)[N-]C(=O)C1=Cc1ccccc1 ZINC000040176433 181206877 /nfs/dbraw/zinc/20/68/77/181206877.db2.gz TWNBLOCTFGGODH-SOFGYWHQSA-N -1 1 231.280 1.463 10 10 BDCEMM CC(C)(C)OC(=O)[C@H]([NH3+])c1ccccc1O ZINC000095934929 384412184 /nfs/dbraw/zinc/41/21/84/384412184.db2.gz GPSKLEHIZRFCKB-SNVBAGLBSA-N -1 1 223.272 1.734 10 10 BDCEMM CC(C)[S@](=O)c1cccc(O)c1[O-] ZINC000039096139 343382728 /nfs/dbraw/zinc/38/27/28/343382728.db2.gz FTWBOWIMRYMMJZ-CYBMUJFWSA-N -1 1 200.259 1.614 10 10 BDCEMM CCN(CC)CC1=N[C@H](c2ccccc2O)NO1 ZINC000584651637 358306205 /nfs/dbraw/zinc/30/62/05/358306205.db2.gz QUUCKHPLOVGODX-ZDUSSCGKSA-N -1 1 249.314 1.666 10 10 BDCEMM CCN(CC)CC1=N[C@@H](c2ccccc2O)NO1 ZINC000584651636 358306227 /nfs/dbraw/zinc/30/62/27/358306227.db2.gz QUUCKHPLOVGODX-CYBMUJFWSA-N -1 1 249.314 1.666 10 10 BDCEMM [O-]c1ccc[n+](-c2ccc([O-])c(O)c2)c1 ZINC000005427830 183285915 /nfs/dbraw/zinc/28/59/15/183285915.db2.gz MCWFRKPBLNGFLG-UHFFFAOYSA-O -1 1 204.205 1.080 10 10 BDCEMM O=C([O-])c1cc(=O)n(-c2ccccc2Cl)[nH]1 ZINC000100051473 384612114 /nfs/dbraw/zinc/61/21/14/384612114.db2.gz CXGIZOHEERRFKI-UHFFFAOYSA-N -1 1 238.630 1.517 10 10 BDCEMM COc1cc2oc(C)cc([O-])c-2c(=O)c1O ZINC000014814598 175029490 /nfs/dbraw/zinc/02/94/90/175029490.db2.gz PJUGYRBTUWDWFG-UHFFFAOYSA-N -1 1 222.196 1.521 10 10 BDCEMM COc1cc2oc(C)cc(=O)c2c([O-])c1O ZINC000014814598 175029491 /nfs/dbraw/zinc/02/94/91/175029491.db2.gz PJUGYRBTUWDWFG-UHFFFAOYSA-N -1 1 222.196 1.521 10 10 BDCEMM C/C=C/Cc1cc(C=O)c(O)c(O)c1[O-] ZINC000045672806 343532621 /nfs/dbraw/zinc/53/26/21/343532621.db2.gz YWDPPZMIBBLYKK-NSCUHMNNSA-N -1 1 208.213 1.735 10 10 BDCEMM Cc1cc(NC=C2SC(=S)[N-]C2=O)no1 ZINC000618254541 412321121 /nfs/dbraw/zinc/32/11/21/412321121.db2.gz DUXVWXDNPWWVFM-HYXAFXHYSA-N -1 1 241.297 1.384 10 10 BDCEMM