smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Brc1cccc(-c2nc3ccccc3c3[nH+]c4ccccc4n32)c1 ZINC000000625701 210251591 /nfs/dbraw/zinc/25/15/91/210251591.db2.gz HFAYLYFBUIBCSY-UHFFFAOYSA-N 1 2 374.241 5.465 50 5 FKBALO Brc1ccccc1-c1nc2ccccc2c2[nH+]c3ccccc3n21 ZINC000000755177 219319302 /nfs/dbraw/zinc/31/93/02/219319302.db2.gz ACBQPKVTEAGDGW-UHFFFAOYSA-N 1 2 374.241 5.465 50 5 FKBALO CCCn1c(-c2ccc(OC)cc2)cn2c3ccc4ccccc4c3[nH+]c21 ZINC000001252996 219392288 /nfs/dbraw/zinc/39/22/88/219392288.db2.gz IJHHZJOGZXYSGI-UHFFFAOYSA-N 1 2 355.441 5.528 50 5 FKBALO Brc1ccc(-c2nc3ccccc3c3[nH+]c4ccccc4n32)cc1 ZINC000001471185 210356645 /nfs/dbraw/zinc/35/66/45/210356645.db2.gz UJVOBAOYBMRCJP-UHFFFAOYSA-N 1 2 374.241 5.465 50 5 FKBALO Cc1ccc(-n2c(-c3ccccc3)cn3c4ccc5ccccc5c4[nH+]c32)cc1 ZINC000001876639 571198608 /nfs/dbraw/zinc/19/86/08/571198608.db2.gz GEERMMVNUPSBPM-UHFFFAOYSA-N 1 2 373.459 6.407 50 5 FKBALO CCCCn1c(-c2ccc(OC)cc2)cn2c3ccc4ccccc4c3[nH+]c21 ZINC000002258780 571293897 /nfs/dbraw/zinc/29/38/97/571293897.db2.gz VBIJFCIUBRNCFQ-UHFFFAOYSA-N 1 2 369.468 5.918 50 5 FKBALO Cc1c(-c2ccccc2)n(-c2ccccc2)c2[nH+]c3c(ccc4ccccc34)n12 ZINC000002454232 206153766 /nfs/dbraw/zinc/15/37/66/206153766.db2.gz VKFZQRZCAGSXFZ-UHFFFAOYSA-N 1 2 373.459 6.407 50 5 FKBALO Fc1cccc(CSc2nc3ccccc3c3[nH+]c4ccccc4n32)c1 ZINC000002959600 204072004 /nfs/dbraw/zinc/07/20/04/204072004.db2.gz HJRFXHJUAALHJG-UHFFFAOYSA-N 1 2 359.429 5.467 50 5 FKBALO Fc1ccc(CSc2nc3ccccc3c3[nH+]c4ccccc4n32)cc1 ZINC000002959651 571342970 /nfs/dbraw/zinc/34/29/70/571342970.db2.gz KXFQSQRUKXEPNW-UHFFFAOYSA-N 1 2 359.429 5.467 50 5 FKBALO O=C(CSc1nc2ccccc2c2[nH+]c3ccccc3n21)c1ccccc1 ZINC000002970604 204071966 /nfs/dbraw/zinc/07/19/66/204071966.db2.gz GUAZKERIWJHICH-UHFFFAOYSA-N 1 2 369.449 5.011 50 5 FKBALO Cc1ccc(Nc2c(-c3ccc([N+](=O)[O-])cc3)[nH+]c3ccc(C)cn32)cc1 ZINC000003911633 204115445 /nfs/dbraw/zinc/11/54/45/204115445.db2.gz NEAVYIHNZWDSIG-UHFFFAOYSA-N 1 2 358.401 5.270 50 5 FKBALO Cc1ccc(Nc2c(-c3ccc([N+](=O)[O-])cc3)[nH+]c3cc(C)ccn32)cc1 ZINC000003911634 571353244 /nfs/dbraw/zinc/35/32/44/571353244.db2.gz ZLMXINLJDDVEIR-UHFFFAOYSA-N 1 2 358.401 5.270 50 5 FKBALO Cc1ccc(Nc2c(-c3cccc([N+](=O)[O-])c3)[nH+]c3cc(C)ccn32)cc1 ZINC000003911637 571353217 /nfs/dbraw/zinc/35/32/17/571353217.db2.gz ZFYDBIILTWZKHM-UHFFFAOYSA-N 1 2 358.401 5.270 50 5 FKBALO CCOc1ccc(NC(=S)Nc2ccc3cc4ccccc4[nH+]c3c2)cc1 ZINC000004998598 570617059 /nfs/dbraw/zinc/61/70/59/570617059.db2.gz AEYBQWCIPIWCBC-UHFFFAOYSA-N 1 2 373.481 5.596 50 5 FKBALO c1[nH]c2ccccc2c1CCc1nc2ccccc2c2[nH+]c3ccccc3n21 ZINC000007986562 571358185 /nfs/dbraw/zinc/35/81/85/571358185.db2.gz AZVBPEVWGRQUNW-UHFFFAOYSA-N 1 2 362.436 5.302 50 5 FKBALO Cc1cccc(OCc2nc3ccccc3c3[nH+]c4ccccc4n32)c1C ZINC000008135240 206212593 /nfs/dbraw/zinc/21/25/93/206212593.db2.gz QCLLCYITLTWHLL-UHFFFAOYSA-N 1 2 353.425 5.232 50 5 FKBALO Cc1ccc(-c2cn3c4ccc5ccccc5c4[nH+]c3n2-c2ccccc2)cc1 ZINC000013509811 220070793 /nfs/dbraw/zinc/07/07/93/220070793.db2.gz HWSJMONUJXGRRE-UHFFFAOYSA-N 1 2 373.459 6.407 50 5 FKBALO CCn1c2ccccc2[nH+]c1NCc1c2ccccc2cc2ccccc21 ZINC000013552472 570779134 /nfs/dbraw/zinc/77/91/34/570779134.db2.gz HBNOZYWVILBWBF-UHFFFAOYSA-N 1 2 351.453 5.975 50 5 FKBALO CCCn1c2ccccc2[nH+]c1NCc1c2ccccc2cc2ccccc21 ZINC000013552922 211039525 /nfs/dbraw/zinc/03/95/25/211039525.db2.gz LKTHSFOUMKLZPR-UHFFFAOYSA-N 1 2 365.480 6.365 50 5 FKBALO CC(C)n1c2ccccc2[nH+]c1NCc1c2ccccc2cc2ccccc21 ZINC000013750253 220093818 /nfs/dbraw/zinc/09/38/18/220093818.db2.gz IECPKJDFJGNNNJ-UHFFFAOYSA-N 1 2 365.480 6.536 50 5 FKBALO Fc1ccccc1CSc1nc2ccccc2c2[nH+]c3ccccc3n21 ZINC000016393224 220183962 /nfs/dbraw/zinc/18/39/62/220183962.db2.gz FQHJCFSZRLIARC-UHFFFAOYSA-N 1 2 359.429 5.467 50 5 FKBALO C[C@H](c1cccc([N+](=O)[O-])c1)[N@@H+](C)Cc1coc(-c2cccc(Cl)c2)n1 ZINC000028966073 571341451 /nfs/dbraw/zinc/34/14/51/571341451.db2.gz QVUJEGIOHCQBDY-CYBMUJFWSA-N 1 2 371.824 5.096 50 5 FKBALO C[C@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)Cc1coc(-c2cccc(Cl)c2)n1 ZINC000028966073 571341450 /nfs/dbraw/zinc/34/14/50/571341450.db2.gz QVUJEGIOHCQBDY-CYBMUJFWSA-N 1 2 371.824 5.096 50 5 FKBALO C[C@@H](c1cccc([N+](=O)[O-])c1)[N@@H+](C)Cc1coc(-c2cccc(Cl)c2)n1 ZINC000028966076 571341425 /nfs/dbraw/zinc/34/14/25/571341425.db2.gz QVUJEGIOHCQBDY-ZDUSSCGKSA-N 1 2 371.824 5.096 50 5 FKBALO C[C@@H](c1cccc([N+](=O)[O-])c1)[N@H+](C)Cc1coc(-c2cccc(Cl)c2)n1 ZINC000028966076 571341424 /nfs/dbraw/zinc/34/14/24/571341424.db2.gz QVUJEGIOHCQBDY-ZDUSSCGKSA-N 1 2 371.824 5.096 50 5 FKBALO COc1cc2[nH+]c3ccccc3c(Cc3ccc(Cl)cc3)c2cc1OC ZINC000096028117 571334133 /nfs/dbraw/zinc/33/41/33/571334133.db2.gz KUXZETAKKNGTQX-UHFFFAOYSA-N 1 2 363.844 5.649 50 5 FKBALO