smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1c2nc3cc(Br)sc3c-2c[nH]n1Cc1ccccc1F ZINC000036379075 205015188 /nfs/dbraw/zinc/01/51/88/205015188.db2.gz SFUTZABIUOKDNQ-UHFFFAOYSA-N 0 2 378.226 3.889 1 0 GHAFLN Cc1c(N2CC[C@H]3CCCC[C@@H]3C2)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000100917038 136189242 /nfs/dbraw/zinc/18/92/42/136189242.db2.gz UCMPHQKNCVCAMS-HUUCEWRRSA-N 0 2 395.503 3.942 1 0 GHAFLN COc1c(C)occ(-c2c(O)cc3oc(-c4ccccc4)cc(O)c-3c2=O)c1=O ZINC000095486323 291132410 /nfs/dbraw/zinc/13/24/10/291132410.db2.gz CHCLBDPODTUKLK-UHFFFAOYSA-N 0 2 392.363 3.808 1 0 biogenic,in-vitro GHAFLN O=C(O)c1cn(CCO)c2ccc(Cc3ccc(Cl)cc3Cl)cc2c1=O ZINC000040391881 205062588 /nfs/dbraw/zinc/06/25/88/205062588.db2.gz NLGQHMUAHAFRFL-UHFFFAOYSA-N 0 2 392.238 3.590 1 0 GHAFLN Nc1ccccc1C(=O)Nc1cc(Br)c(O)c(Br)c1 ZINC000040828776 205072367 /nfs/dbraw/zinc/07/23/67/205072367.db2.gz SBAAVNKMFQEKKJ-UHFFFAOYSA-N 0 2 386.043 3.752 1 0 GHAFLN CC(C)[C@]1(c2cc(Cl)c(-c3ccc4ccccc4c3)[nH]c2=O)OC(=O)NC1=O ZINC000071341860 205283671 /nfs/dbraw/zinc/28/36/71/205283671.db2.gz XOGLUALLZWNNSG-OAQYLSRUSA-N 0 2 396.830 3.966 1 0 GHAFLN Cc1c2c(cc(N(C)C)c1N1CCC(C)CC1)c(=O)c(C(=O)O)cn2C1CC1 ZINC000100918139 136189308 /nfs/dbraw/zinc/18/93/08/136189308.db2.gz FTPXHDDFPJVUFY-UHFFFAOYSA-N 0 2 383.492 3.645 1 0 GHAFLN COc1cc(-c2oc3cc(O)c(CC=C(C)C)c(=O)c-3c(O)c2O)ccc1O ZINC000005430808 560110522 /nfs/dbraw/zinc/11/05/22/560110522.db2.gz UXTFKMCFQVSJLL-UHFFFAOYSA-N 0 2 384.384 3.800 1 0 endogenous,in-man GHAFLN COc1cc(-c2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2O)ccc1O ZINC000005430808 560110523 /nfs/dbraw/zinc/11/05/23/560110523.db2.gz UXTFKMCFQVSJLL-UHFFFAOYSA-N 0 2 384.384 3.800 1 0 endogenous,in-man GHAFLN O=C(O)c1cn(Cc2ccc(-c3ccnc(Cl)c3)cn2)c2ccsc2c1=O ZINC000049072102 205125078 /nfs/dbraw/zinc/12/50/78/205125078.db2.gz BZOZCYUAJYUGMM-UHFFFAOYSA-N 0 2 397.843 3.920 1 0 GHAFLN Cc1n[nH]c(C)c1S(=O)(=O)Nc1ccc(C(=O)Nc2cc(C)cc(C)c2)cc1 ZINC000004884232 204086860 /nfs/dbraw/zinc/08/68/60/204086860.db2.gz UIAPFQCANLSPBX-UHFFFAOYSA-N 0 2 398.488 3.696 1 0 GHAFLN Cc1occ(-c2c(O)cc3oc(-c4ccccc4)cc(O)c-3c2=O)c(=O)c1O ZINC000095486324 291133749 /nfs/dbraw/zinc/13/37/49/291133749.db2.gz JOIFFCDJRAJYJI-UHFFFAOYSA-N 0 2 378.336 3.505 1 0 biogenic,in-vitro GHAFLN Nc1c(F)c(NCCc2ccccc2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 ZINC000072126909 205306838 /nfs/dbraw/zinc/30/68/38/205306838.db2.gz ZOKYLRYNFLLZQF-UHFFFAOYSA-N 0 2 399.397 3.550 1 0 GHAFLN COCc1cc(-c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)cc(C)n1 ZINC000000586493 206307688 /nfs/dbraw/zinc/30/76/88/206307688.db2.gz MXDBWFGZRRUSHD-UHFFFAOYSA-N 0 2 382.391 3.691 1 0 GHAFLN CCCC(=O)Oc1c(OC)cc(=O)c2c(O)c(OC)c(-c3ccccc3)oc1-2 ZINC000014757318 206295866 /nfs/dbraw/zinc/29/58/66/206295866.db2.gz YJSTXVOTUMVWLV-UHFFFAOYSA-N 0 2 384.384 3.888 1 0 GHAFLN Nc1cccc(-c2ccc(S(=O)(=O)Nc3ccnn3-c3ccccc3)cc2)c1 ZINC000013864517 207002073 /nfs/dbraw/zinc/00/20/73/207002073.db2.gz HFOVGZDAQJHROY-UHFFFAOYSA-N 0 2 390.468 3.922 1 0 GHAFLN O=C([O-])CN1Cc2cc3c(cc21)[nH+]cnc3Nc1cccc(Br)c1 ZINC000040422938 207599491 /nfs/dbraw/zinc/59/94/91/207599491.db2.gz QPLCRUVASBMTBI-UHFFFAOYSA-N 0 2 385.221 3.541 1 0 GHAFLN CC(C)(Cn1c(O)cc(=O)n([C@@H]2C[C@H]3CC[C@@H]2C3)c1=O)c1cccc(Cl)c1 ZINC000101677954 208395116 /nfs/dbraw/zinc/39/51/16/208395116.db2.gz ZLXVZHLIVCPKOH-JJRVBVJISA-N 0 2 388.895 3.987 1 0 GHAFLN CC(C)(Cn1c(=O)cc(O)n([C@@H]2C[C@H]3CC[C@@H]2C3)c1=O)c1cccc(Cl)c1 ZINC000101677954 208395117 /nfs/dbraw/zinc/39/51/17/208395117.db2.gz ZLXVZHLIVCPKOH-JJRVBVJISA-N 0 2 388.895 3.987 1 0 GHAFLN CC(C)CC(CCCCn1c[nH+]c2c1NC=NC[C@H]2O)(CC(C)C)C(=O)[O-] ZINC000013807380 207001595 /nfs/dbraw/zinc/00/15/95/207001595.db2.gz IYLHXLNYWJSQMG-MRXNPFEDSA-N 0 2 378.517 3.704 1 0 GHAFLN O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O)c(Cc3ccccc3O)c(O)c21 ZINC000014811094 207029984 /nfs/dbraw/zinc/02/99/84/207029984.db2.gz OEPZGPZSYKMOSV-LJQANCHMSA-N 0 2 378.380 3.806 1 0 GHAFLN Cc1cc(-c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCC[C@@H]4C)cc(C)n1 ZINC000029414979 207362997 /nfs/dbraw/zinc/36/29/97/207362997.db2.gz SFJBHHFWJGRQBE-LBPRGKRZSA-N 0 2 382.391 3.861 1 0 GHAFLN Cc1c(CCCC[C@H]2CO[C@@](C)(C(=O)[O-])OC2)[nH+]c(-c2ccc(C)cc2)n1C ZINC000101464406 208393628 /nfs/dbraw/zinc/39/36/28/208393628.db2.gz JBUVQRLBZWBSOP-VVOJOOEHSA-N 0 2 386.492 3.881 1 0 GHAFLN CC(C)c1s/c(=N\S(=O)(=O)c2cc(Cl)ccc2O)n(C)c1Cl ZINC000014944769 210131654 /nfs/dbraw/zinc/13/16/54/210131654.db2.gz VTKAGCUSZSWYBW-SSZFMOIBSA-N 0 2 381.306 3.512 1 0 GHAFLN Nc1cccc(C(=O)Nc2cc(Br)c(O)c(Br)c2)c1 ZINC000040834176 210794341 /nfs/dbraw/zinc/79/43/41/210794341.db2.gz FXTMTKWNQSDXPR-UHFFFAOYSA-N 0 2 386.043 3.752 1 0 GHAFLN Nc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)c1 ZINC000001650362 209335333 /nfs/dbraw/zinc/33/53/33/209335333.db2.gz HHVNLSYOJFDIGD-UHFFFAOYSA-N 0 2 391.456 3.756 1 0 GHAFLN COc1cc(Oc2c(O)c(C)c(OC)c(C(C)=O)c2O)c(C(C)=O)c(O)c1C ZINC000001629867 209190908 /nfs/dbraw/zinc/19/09/08/209190908.db2.gz QNCHFYWKVGDPCD-UHFFFAOYSA-N 0 2 390.388 3.635 1 0 GHAFLN CC(C)CC(CCCCn1c[nH+]c2c1NC=NC[C@@H]2O)(CC(C)C)C(=O)[O-] ZINC000013807378 210092076 /nfs/dbraw/zinc/09/20/76/210092076.db2.gz IYLHXLNYWJSQMG-INIZCTEOSA-N 0 2 378.517 3.704 1 0 GHAFLN CC(C)=CCc1c2c(c(O)c(C(=O)c3ccccc3)c1O)C[C@@H](C(C)(C)O)O2 ZINC000014883266 291131189 /nfs/dbraw/zinc/13/11/89/291131189.db2.gz CPSYTNBTYGUYDI-KRWDZBQOSA-N 0 2 382.456 3.912 1 0 biogenic,in-vitro GHAFLN O=C([O-])C[C@H]1CC(CNC(=O)CCCNc2cccc[nH+]2)=CCc2ccccc21 ZINC000001909792 209342673 /nfs/dbraw/zinc/34/26/73/209342673.db2.gz LTTIHWWYCLBIKC-LJQANCHMSA-N 0 2 393.487 3.521 1 0 GHAFLN O=C(O)c1cn(C2CC2)c2cc(N3CCc4ccccc4C3)c(F)cc2c1=O ZINC000013605028 210071881 /nfs/dbraw/zinc/07/18/81/210071881.db2.gz SYTONAVYSHTHRY-UHFFFAOYSA-N 0 2 378.403 3.736 1 0 GHAFLN NS(=O)(=O)c1c(F)c(F)c(Sc2nc3ccccc3s2)c(F)c1F ZINC000095590342 211280771 /nfs/dbraw/zinc/28/07/71/211280771.db2.gz YVWIZEXTHJMGAV-UHFFFAOYSA-N 0 2 394.396 3.651 1 0 GHAFLN COCCCn1ccc2cc(-c3cc(-c4ccccc4)cc(=O)n3O)cnc21 ZINC000095560335 211276952 /nfs/dbraw/zinc/27/69/52/211276952.db2.gz MIWLVFZOCHMICD-UHFFFAOYSA-N 0 2 375.428 3.806 1 0 in-vitro GHAFLN COc1ccc(Cc2[nH+]cc(C(=O)[O-])c3cc(OC)c(OC)cc23)cc1OC ZINC000034089476 210655472 /nfs/dbraw/zinc/65/54/72/210655472.db2.gz SGFWTTIKOOLHND-UHFFFAOYSA-N 0 2 383.400 3.558 1 0 GHAFLN O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)c(Cc3ccccc3O)c(O)c21 ZINC000014811092 210129377 /nfs/dbraw/zinc/12/93/77/210129377.db2.gz OEPZGPZSYKMOSV-IBGZPJMESA-N 0 2 378.380 3.806 1 0 GHAFLN CC(C)(C)c1cc(-c2nsc(NS(C)(=O)=O)n2)cc(C(C)(C)C)c1O ZINC000013796384 210091687 /nfs/dbraw/zinc/09/16/87/210091687.db2.gz WPBNNLYXWQKBRN-UHFFFAOYSA-N 0 2 383.539 3.877 1 0 GHAFLN Cc1cc([C@@]2(C(C)C)OC(=O)NC2=O)c(=O)[nH]c1-c1ccc2ccccc2c1 ZINC000071341827 211047069 /nfs/dbraw/zinc/04/70/69/211047069.db2.gz SVEOGOVDBURWSM-JOCHJYFZSA-N 0 2 376.412 3.621 1 0 GHAFLN Cc1c(N2CC[C@@H]3CCCC[C@@H]3C2)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000100917036 136189272 /nfs/dbraw/zinc/18/92/72/136189272.db2.gz UCMPHQKNCVCAMS-LSDHHAIUSA-N 0 2 395.503 3.942 1 0 GHAFLN COc1cc(-c2coc3cc(O)cc(=O)c-3c2O)c2c(c1O)OC(C)(C)C=C2 ZINC000014658562 212149220 /nfs/dbraw/zinc/14/92/20/212149220.db2.gz WHEMTMQWUKJLIV-UHFFFAOYSA-N 0 2 382.368 3.770 1 0 GHAFLN COc1cc(-c2coc3cc(O)cc(O)c3c2=O)c2c(c1O)OC(C)(C)C=C2 ZINC000014658562 212149225 /nfs/dbraw/zinc/14/92/25/212149225.db2.gz WHEMTMQWUKJLIV-UHFFFAOYSA-N 0 2 382.368 3.770 1 0 GHAFLN CC(C)(C)n1ncc2c1ncn(Cc1ccc(SC(=O)O)cc1Cl)c2=O ZINC000013831262 221291615 /nfs/dbraw/zinc/29/16/15/221291615.db2.gz RVFBLYUXSWHRAC-UHFFFAOYSA-N 0 2 392.868 3.820 1 0 GHAFLN Cc1cc(-c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)cc(C)n1 ZINC000013832971 221291938 /nfs/dbraw/zinc/29/19/38/221291938.db2.gz VDIATEYEXGSXMS-UHFFFAOYSA-N 0 2 376.334 3.626 1 0 GHAFLN Cc1cc(-c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)cc(C)n1 ZINC000013832979 221291985 /nfs/dbraw/zinc/29/19/85/221291985.db2.gz LBCNYZHOMOROHU-UHFFFAOYSA-N 0 2 385.370 3.574 1 0 GHAFLN COc1ccc(-c2nc3cccc(C(=O)Nc4ncccc4O)c3[nH]2)cc1OC ZINC000071318398 222180699 /nfs/dbraw/zinc/18/06/99/222180699.db2.gz OCSZVHRKACEBJD-UHFFFAOYSA-N 0 2 390.399 3.600 1 0 GHAFLN O=C1NC(=O)[C@@](c2ccc(-c3ccc4ccccc4c3)[nH]c2=O)(C2CCCC2)O1 ZINC000071341851 222182887 /nfs/dbraw/zinc/18/28/87/222182887.db2.gz XINPLYPMSJXXJN-QHCPKHFHSA-N 0 2 388.423 3.847 1 0 GHAFLN Nc1c(F)c(NC2CCCCC2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 ZINC000072126923 222208161 /nfs/dbraw/zinc/20/81/61/222208161.db2.gz RYLBSGNDNAGBCH-UHFFFAOYSA-N 0 2 377.391 3.640 1 0 GHAFLN Cc1nnc2n1-c1sc(-c3cc(=O)[nH][nH]3)cc1C(c1ccccc1Cl)=NC2 ZINC000013821406 221290662 /nfs/dbraw/zinc/29/06/62/221290662.db2.gz ZVAGYNZXFGWJDJ-UHFFFAOYSA-N 0 2 396.863 3.737 1 0 GHAFLN COc1ccc(N2C(=O)/C(=C/c3cc(F)c(O)c(Cl)c3)OC2=S)cc1 ZINC000084633746 222317709 /nfs/dbraw/zinc/31/77/09/222317709.db2.gz HNDBCJNUEPMFSJ-ZSOIEALJSA-N 0 2 379.796 3.883 1 0 GHAFLN Oc1c(Br)cc([C@H]2NC(c3ccccc3)=NO2)cc1Br ZINC000013110675 221261588 /nfs/dbraw/zinc/26/15/88/221261588.db2.gz CJSBBECUJITPTA-AWEZNQCLSA-N 0 2 398.054 3.897 3 0 GHAFLN CC(C)=CCc1c2c(c(O)c(C(=O)c3ccccc3)c1O)C[C@H](C(C)(C)O)O2 ZINC000014883268 291131068 /nfs/dbraw/zinc/13/10/68/291131068.db2.gz CPSYTNBTYGUYDI-QGZVFWFLSA-N 0 2 382.456 3.912 1 0 biogenic,in-vitro GHAFLN CC(C)[C@@]1(c2cc(Cl)c(-c3ccc4ccccc4c3)[nH]c2=O)OC(=O)NC1=O ZINC000071341859 222184101 /nfs/dbraw/zinc/18/41/01/222184101.db2.gz XOGLUALLZWNNSG-NRFANRHFSA-N 0 2 396.830 3.966 1 0 GHAFLN Nc1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(-c4cccc(O)c4)c3O)cc2[nH+]1 ZINC000014953820 221320970 /nfs/dbraw/zinc/32/09/70/221320970.db2.gz JCGSRQUEPXWCMM-UHFFFAOYSA-N 0 2 375.384 3.517 1 0 GHAFLN