smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1nc(CN2CCC[C@H](O)C2)[nH]c2c3cc(Cl)ccc3sc21 ZINC000045303336 202549461 /nfs/dbraw/zinc/54/94/61/202549461.db2.gz SAVHQKIDKMSOHS-JTQLQIEISA-N 0 2 349.843 3.160 1 0 EGAFLN C[C@@H]1CC[C@H](n2c(O)cc(=O)n(CCc3ccc(Cl)cc3)c2=O)C1 ZINC000101678301 204018419 /nfs/dbraw/zinc/01/84/19/204018419.db2.gz FLQXRRHYRQYFCC-DOMZBBRYSA-N 0 2 348.830 3.252 1 0 EGAFLN C[C@@H]1CC[C@H](n2c(=O)cc(O)n(CCc3ccc(Cl)cc3)c2=O)C1 ZINC000101678301 204018423 /nfs/dbraw/zinc/01/84/23/204018423.db2.gz FLQXRRHYRQYFCC-DOMZBBRYSA-N 0 2 348.830 3.252 1 0 EGAFLN CC1(C)[C@H]2C[C@@H]1CC[C@@]21CCc2c(O)c(C=O)c(O)c(C=O)c2O1 ZINC000072109257 203162178 /nfs/dbraw/zinc/16/21/78/203162178.db2.gz QCUQTKOOLWMDSS-PJZBOPKMSA-N 0 2 330.380 3.243 1 0 EGAFLN C[C@H]1CC[C@@H](n2c(O)cc(=O)n(CCc3ccc(Cl)cc3)c2=O)C1 ZINC000101678311 204017732 /nfs/dbraw/zinc/01/77/32/204017732.db2.gz FLQXRRHYRQYFCC-SWLSCSKDSA-N 0 2 348.830 3.252 1 0 EGAFLN C[C@H]1CC[C@@H](n2c(=O)cc(O)n(CCc3ccc(Cl)cc3)c2=O)C1 ZINC000101678311 204017735 /nfs/dbraw/zinc/01/77/35/204017735.db2.gz FLQXRRHYRQYFCC-SWLSCSKDSA-N 0 2 348.830 3.252 1 0 EGAFLN COc1ccc(Nc2cnccc2NS(=O)(=O)C(F)(F)F)cc1 ZINC000049110086 581099646 /nfs/dbraw/zinc/09/96/46/581099646.db2.gz GDUSIQDNSPJJLQ-UHFFFAOYSA-N 0 2 347.318 3.095 1 0 EGAFLN O=C([O-])CCn1cc(Cn2cc[nH+]c2)c2cc(Br)ccc21 ZINC000027100334 202151792 /nfs/dbraw/zinc/15/17/92/202151792.db2.gz VGAGUWZSTXVJNP-UHFFFAOYSA-N 0 2 348.200 3.123 1 0 EGAFLN C[C@H]1CCC[C@H]1n1c(=O)cc(O)n(CCc2cccc(Cl)c2)c1=O ZINC000101678261 204018114 /nfs/dbraw/zinc/01/81/14/204018114.db2.gz JGCNZILWZBJOMI-SWLSCSKDSA-N 0 2 348.830 3.252 1 0 EGAFLN C[C@H]1CCC[C@H]1n1c(O)cc(=O)n(CCc2cccc(Cl)c2)c1=O ZINC000101678261 204018119 /nfs/dbraw/zinc/01/81/19/204018119.db2.gz JGCNZILWZBJOMI-SWLSCSKDSA-N 0 2 348.830 3.252 1 0 EGAFLN CCN(C(=O)c1c(O)c2c(C)cccc2n(C)c1=O)c1ccccc1 ZINC000101245235 204002421 /nfs/dbraw/zinc/00/24/21/204002421.db2.gz NNDZSFODGTZLGR-UHFFFAOYSA-N 0 2 336.391 3.219 1 0 EGAFLN CCCCc1c(O)c2cccnc2n(-c2ccc([C@@H](C)O)cc2)c1=O ZINC000101239034 204002522 /nfs/dbraw/zinc/00/25/22/204002522.db2.gz XCXMKGJGXQNUOU-CYBMUJFWSA-N 0 2 338.407 3.487 1 0 EGAFLN Cc1c(=O)[nH]oc1C1CCN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)CC1 ZINC000043021205 202505236 /nfs/dbraw/zinc/50/52/36/202505236.db2.gz GQPZWGHDZGLONB-CVEARBPZSA-N 0 2 341.411 3.134 1 0 EGAFLN C[C@@H]1CCC[C@@H]1n1c(O)cc(=O)n(CCc2ccc(Cl)cc2)c1=O ZINC000101678319 204018676 /nfs/dbraw/zinc/01/86/76/204018676.db2.gz ZBMFHOJQGNDBJA-DOMZBBRYSA-N 0 2 348.830 3.252 1 0 EGAFLN C[C@@H]1CCC[C@@H]1n1c(=O)cc(O)n(CCc2ccc(Cl)cc2)c1=O ZINC000101678319 204018677 /nfs/dbraw/zinc/01/86/77/204018677.db2.gz ZBMFHOJQGNDBJA-DOMZBBRYSA-N 0 2 348.830 3.252 1 0 EGAFLN COc1cc(OC)c(C(=O)c2ccccc2)c(O)c1Br ZINC000103201760 219268960 /nfs/dbraw/zinc/26/89/60/219268960.db2.gz CANDMIGKZBEBIP-UHFFFAOYSA-N 0 2 337.169 3.403 1 0 EGAFLN COc1cc(-c2oc3cc(=O)cc(O)c-3cc2O)cc(OC)c1O ZINC000000897714 209694048 /nfs/dbraw/zinc/69/40/48/209694048.db2.gz KZMACGJDUUWFCH-UHFFFAOYSA-O 0 2 331.300 3.221 1 0 biogenic,in-man EGAFLN O=C(O)c1cn(C2CC2)c2c(F)c(-c3ccncc3)c(F)cc2c1=O ZINC000013832980 211648795 /nfs/dbraw/zinc/64/87/95/211648795.db2.gz HFRJZHBLHFAUHM-UHFFFAOYSA-N 0 2 342.301 3.375 1 0 EGAFLN Cc1c(N2CCCCC2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000000006771 525823937 /nfs/dbraw/zinc/82/39/37/525823937.db2.gz KBAHEKGQIARQCU-UHFFFAOYSA-N 0 2 326.396 3.333 1 0 EGAFLN O=c1cc(O)n(-c2cccc(C(F)(F)F)c2)c(=O)n1C1CCCC1 ZINC000101678082 219154839 /nfs/dbraw/zinc/15/48/39/219154839.db2.gz BPHFQSNAQYOYJQ-UHFFFAOYSA-N 0 2 340.301 3.333 1 0 EGAFLN C[C@@H]1CC[C@H](n2c(=O)cc(O)n(CCc3cccc(Cl)c3)c2=O)C1 ZINC000101678248 219155210 /nfs/dbraw/zinc/15/52/10/219155210.db2.gz PROGJMDSZVGORE-DOMZBBRYSA-N 0 2 348.830 3.252 1 0 EGAFLN C[C@@H]1CC[C@H](n2c(O)cc(=O)n(CCc3cccc(Cl)c3)c2=O)C1 ZINC000101678248 219155211 /nfs/dbraw/zinc/15/52/11/219155211.db2.gz PROGJMDSZVGORE-DOMZBBRYSA-N 0 2 348.830 3.252 1 0 EGAFLN CCCCCCC(O)=C1C(=O)NC(=O)N(c2ccccc2OC)C1=O ZINC000102561590 219210396 /nfs/dbraw/zinc/21/03/96/219210396.db2.gz VHKFVGCMGLSMLG-SQFISAMPSA-N 0 2 346.383 3.061 3 0 EGAFLN COc1cc2c(cc1OC)C(O)=C(C(=O)c1ccc(N(C)C)cc1)C2 ZINC000101323957 219122456 /nfs/dbraw/zinc/12/24/56/219122456.db2.gz MCBGZCURPSBHQT-INIZCTEOSA-N 0 2 339.391 3.008 1 0 EGAFLN CC1(C)[C@H]2CC[C@H](C2)[C@]12CCc1c(O)c(C=O)c(O)c(C=O)c1O2 ZINC000072110314 216010458 /nfs/dbraw/zinc/01/04/58/216010458.db2.gz JGVKRZSHJVFWEU-ZDCWMAILSA-N 0 2 330.380 3.243 1 0 EGAFLN C[C@H]1CCC[C@@H]1n1c(O)cc(=O)n(CCc2ccc(Cl)cc2)c1=O ZINC000101678281 219154632 /nfs/dbraw/zinc/15/46/32/219154632.db2.gz ZBMFHOJQGNDBJA-WFASDCNBSA-N 0 2 348.830 3.252 1 0 EGAFLN C[C@H]1CCC[C@@H]1n1c(=O)cc(O)n(CCc2ccc(Cl)cc2)c1=O ZINC000101678281 219154635 /nfs/dbraw/zinc/15/46/35/219154635.db2.gz ZBMFHOJQGNDBJA-WFASDCNBSA-N 0 2 348.830 3.252 1 0 EGAFLN CC1(C)[C@H]2C[C@@H]1C[C@@H]1Cc3c(O)c(C=O)c(O)c(C=O)c3O[C@]21C ZINC000072109069 216010298 /nfs/dbraw/zinc/01/02/98/216010298.db2.gz KBBKKJGGHCMEAF-HXWVLOFQSA-N 0 2 330.380 3.099 1 0 EGAFLN COC(=O)c1cc2[nH]c(-c3ccc(O)cc3Cl)nc2cc1OC ZINC000587056141 1298053697 /nfs/dbraw/zinc/05/36/97/1298053697.db2.gz ZFWDFUUPBHXTHV-UHFFFAOYSA-N 0 2 332.743 3.384 1 0 EGAFLN CCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1 ZINC000066073902 215006695 /nfs/dbraw/zinc/00/66/95/215006695.db2.gz UDKVFORBGGGOMV-UHFFFAOYSA-N 0 2 325.459 3.462 1 0 EGAFLN Cc1cc(C(=O)[O-])nn1Cc1cc(Cl)cc2[nH+]c(C(C)C)cn21 ZINC000073196829 216362019 /nfs/dbraw/zinc/36/20/19/216362019.db2.gz IFKCZJOICRGQGI-UHFFFAOYSA-N 0 2 332.791 3.363 1 0 EGAFLN Cc1cccc(Sc2cc3c(cc2N)c(=O)c(C(=O)O)cn3C)c1 ZINC000040864030 213394885 /nfs/dbraw/zinc/39/48/85/213394885.db2.gz IKPJSPWFHBTWBV-UHFFFAOYSA-N 0 2 340.404 3.279 1 0 EGAFLN C[C@@H]1CCC[C@@H]1n1c(=O)cc(O)n(CCc2cccc(Cl)c2)c1=O ZINC000101678264 219155354 /nfs/dbraw/zinc/15/53/54/219155354.db2.gz JGCNZILWZBJOMI-DOMZBBRYSA-N 0 2 348.830 3.252 1 0 EGAFLN C[C@@H]1CCC[C@@H]1n1c(O)cc(=O)n(CCc2cccc(Cl)c2)c1=O ZINC000101678264 219155356 /nfs/dbraw/zinc/15/53/56/219155356.db2.gz JGCNZILWZBJOMI-DOMZBBRYSA-N 0 2 348.830 3.252 1 0 EGAFLN CC1(C)[C@@H]2C[C@@]3(C)Oc4c(C=O)c(O)c(C=O)c(O)c4C[C@H]3C[C@@H]21 ZINC000072110228 216010492 /nfs/dbraw/zinc/01/04/92/216010492.db2.gz FMLJQHAAKTUEQX-DPEIADNHSA-N 0 2 330.380 3.099 1 0 EGAFLN O=S(=O)(Nc1ccncc1NC1CCCCCC1)C(F)(F)F ZINC000049014394 581101698 /nfs/dbraw/zinc/10/16/98/581101698.db2.gz PEIXSXDMECGKSF-UHFFFAOYSA-N 0 2 337.367 3.478 1 0 EGAFLN CC1(C)Oc2ccc(-c3coc4cc(O)ccc4c3=O)cc2C[C@H]1O ZINC000013408707 560216390 /nfs/dbraw/zinc/21/63/90/560216390.db2.gz IPXXMSXJVCGTCG-GOSISDBHSA-N 0 2 338.359 3.240 1 0 biogenic,in-vitro EGAFLN O=S(=O)(Nc1nc2cc(Cl)ccc2o1)c1ccc(F)cc1 ZINC000036241887 213078778 /nfs/dbraw/zinc/07/87/78/213078778.db2.gz VTRHUHSPKTUZSR-UHFFFAOYSA-N 0 2 326.736 3.421 1 0 EGAFLN [O-][n+]1ccc2ncn(CCOc3ccc(Cc4ccccc4)cc3)c2c1 ZINC000001492405 581099767 /nfs/dbraw/zinc/09/97/67/581099767.db2.gz OBCNLXQJCDOCAL-UHFFFAOYSA-N 0 2 345.402 3.340 1 0 EGAFLN CCc1c(C)sc(NS(=O)(=O)c2ccccc2)c1C(=O)OC ZINC000095602900 1292944833 /nfs/dbraw/zinc/94/48/33/1292944833.db2.gz USMIIDUUGZPMHY-UHFFFAOYSA-N 0 2 339.438 3.206 1 0 EGAFLN COc1cc(O)cc2oc(Oc3ccc(O)cc3)c(OC)c(=O)c12 ZINC000095486294 560061488 /nfs/dbraw/zinc/06/14/88/560061488.db2.gz AVLYCVUJOWBIOL-UHFFFAOYSA-N 0 2 330.292 3.014 1 0 biogenic,in-vitro EGAFLN Cc1cc(NC(=O)c2ccc(Br)cc2C(=O)[O-])cc[nH+]1 ZINC000103233790 219273404 /nfs/dbraw/zinc/27/34/04/219273404.db2.gz VUEVZNCCLVVJSD-UHFFFAOYSA-N 0 2 335.157 3.103 1 0 EGAFLN CC(C)Oc1cc(O)cc2oc(-c3ccc(O)cc3)c(O)c(=O)c12 ZINC000085569515 560069880 /nfs/dbraw/zinc/06/98/80/560069880.db2.gz MLLVHYVXGMDIRP-UHFFFAOYSA-N 0 2 328.320 3.364 1 0 biogenic,in-vitro EGAFLN O=S(=O)(Nc1ccncc1Nc1cccc(F)c1)C(F)(F)F ZINC000103267298 219279251 /nfs/dbraw/zinc/27/92/51/219279251.db2.gz RXKPYCRZRFXIIR-UHFFFAOYSA-N 0 2 335.282 3.226 1 0 EGAFLN O=S(=O)(Nc1ccc(Cl)cc1C(F)(F)F)[C@@H]1CCC[C@H]1O ZINC000103204434 219269677 /nfs/dbraw/zinc/26/96/77/219269677.db2.gz GPFVUFJGYPBCHF-GHMZBOCLSA-N 0 2 343.754 3.014 1 0 EGAFLN Cc1ccccc1Nc1cnccc1NS(=O)(=O)C(F)(F)F ZINC000049037579 202614996 /nfs/dbraw/zinc/61/49/96/202614996.db2.gz PJYHHWIDLOBSMG-UHFFFAOYSA-N 0 2 331.319 3.395 1 0 EGAFLN CSc1ccc2c(c1)c(O)c(C(=O)Nc1ccccc1)c(=O)n2C ZINC000101491759 204008200 /nfs/dbraw/zinc/00/82/00/204008200.db2.gz WMISKXZAOVQZJI-UHFFFAOYSA-N 0 2 340.404 3.218 1 0 EGAFLN CSCc1oc2cc(O)cc(=O)c-2c(O)c1-c1ccc(O)cc1 ZINC000034601856 202273699 /nfs/dbraw/zinc/27/36/99/202273699.db2.gz WZQHIBULESSBTK-UHFFFAOYSA-N 0 2 330.361 3.440 1 0 EGAFLN CSCc1oc2cc(O)cc(O)c2c(=O)c1-c1ccc(O)cc1 ZINC000034601856 202273703 /nfs/dbraw/zinc/27/37/03/202273703.db2.gz WZQHIBULESSBTK-UHFFFAOYSA-N 0 2 330.361 3.440 1 0 EGAFLN CC(C)SC1=Nc2cc(Br)ccc2S(=O)(=O)N1 ZINC000071297032 203090910 /nfs/dbraw/zinc/09/09/10/203090910.db2.gz XNNDKDYPAXPQMC-UHFFFAOYSA-N 0 2 335.248 3.061 1 0 EGAFLN C[C@H]1CCC[C@@H]1n1c(=O)cc(O)n(CCc2cccc(Cl)c2)c1=O ZINC000101678222 204018034 /nfs/dbraw/zinc/01/80/34/204018034.db2.gz JGCNZILWZBJOMI-WFASDCNBSA-N 0 2 348.830 3.252 1 0 EGAFLN C[C@H]1CCC[C@@H]1n1c(O)cc(=O)n(CCc2cccc(Cl)c2)c1=O ZINC000101678222 204018039 /nfs/dbraw/zinc/01/80/39/204018039.db2.gz JGCNZILWZBJOMI-WFASDCNBSA-N 0 2 348.830 3.252 1 0 EGAFLN O=C([O-])CCn1cc(Cn2cc[nH+]c2)c2ccc(C(F)(F)F)cc21 ZINC000027093917 202151037 /nfs/dbraw/zinc/15/10/37/202151037.db2.gz FCRJDZGYFRUGDG-UHFFFAOYSA-N 0 2 337.301 3.380 1 0 EGAFLN O=C1c2ccccc2C(=O)N1CCCOC(=S)Nc1ccccc1 ZINC000028520473 202171999 /nfs/dbraw/zinc/17/19/99/202171999.db2.gz AIFKBBNETFLPKO-UHFFFAOYSA-N 0 2 340.404 3.086 1 0 EGAFLN Cc1cc(C(=O)[O-])nn1Cc1cc(Cl)cn2cc(C(C)C)[nH+]c12 ZINC000073195826 203259965 /nfs/dbraw/zinc/25/99/65/203259965.db2.gz FAYBEERSGKWHSO-UHFFFAOYSA-N 0 2 332.791 3.363 1 0 EGAFLN C[C@@H]1CC[C@@H](n2c(=O)cc(O)n(CCc3cccc(Cl)c3)c2=O)C1 ZINC000101678251 204017541 /nfs/dbraw/zinc/01/75/41/204017541.db2.gz PROGJMDSZVGORE-IUODEOHRSA-N 0 2 348.830 3.252 1 0 EGAFLN C[C@@H]1CC[C@@H](n2c(O)cc(=O)n(CCc3cccc(Cl)c3)c2=O)C1 ZINC000101678251 204017544 /nfs/dbraw/zinc/01/75/44/204017544.db2.gz PROGJMDSZVGORE-IUODEOHRSA-N 0 2 348.830 3.252 1 0 EGAFLN O=S(=O)(Nc1ccc(Cl)cc1C(F)(F)F)[C@H]1CCC[C@H]1O ZINC000103204436 219269292 /nfs/dbraw/zinc/26/92/92/219269292.db2.gz GPFVUFJGYPBCHF-MNOVXSKESA-N 0 2 343.754 3.014 1 0 EGAFLN CCOC1c2[nH]c(Cc3ccc(F)cc3)nc2C(=O)c2ccccc21 ZINC000073374632 216381870 /nfs/dbraw/zinc/38/18/70/216381870.db2.gz IRRZZIBFWBREMM-KRWDZBQOSA-N 0 2 336.366 3.340 1 0 EGAFLN O=S(=O)(Nc1ccc(Cl)cc1C(F)(F)F)[C@H]1CCC[C@@H]1O ZINC000103204431 219268975 /nfs/dbraw/zinc/26/89/75/219268975.db2.gz GPFVUFJGYPBCHF-QWRGUYRKSA-N 0 2 343.754 3.014 1 0 EGAFLN CCOC1c2[nH]c(Cc3ccc(F)cc3)nc2C(=O)c2ccccc21 ZINC000001630237 209771493 /nfs/dbraw/zinc/77/14/93/209771493.db2.gz IRRZZIBFWBREMM-QGZVFWFLSA-N 0 2 336.366 3.340 1 0 EGAFLN COc1ccccc1-c1cc(O)c2c(=O)cc(OC)c(OC)c-2o1 ZINC000014756961 560225516 /nfs/dbraw/zinc/22/55/16/560225516.db2.gz 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ZINC000101678052 219155184 /nfs/dbraw/zinc/15/51/84/219155184.db2.gz BYJJEOBZDXNGCB-UHFFFAOYSA-N 0 2 342.439 3.476 1 0 EGAFLN CC(C)c1ccc(CCn2c(O)cc(=O)n(C3CCCC3)c2=O)cc1 ZINC000101678052 219155185 /nfs/dbraw/zinc/15/51/85/219155185.db2.gz BYJJEOBZDXNGCB-UHFFFAOYSA-N 0 2 342.439 3.476 1 0 EGAFLN C[C@H]1CC[C@H](n2c(=O)cc(O)n(CCc3cccc(Cl)c3)c2=O)C1 ZINC000101678250 219155334 /nfs/dbraw/zinc/15/53/34/219155334.db2.gz PROGJMDSZVGORE-WFASDCNBSA-N 0 2 348.830 3.252 1 0 EGAFLN C[C@H]1CC[C@H](n2c(O)cc(=O)n(CCc3cccc(Cl)c3)c2=O)C1 ZINC000101678250 219155336 /nfs/dbraw/zinc/15/53/36/219155336.db2.gz PROGJMDSZVGORE-WFASDCNBSA-N 0 2 348.830 3.252 1 0 EGAFLN CC(C)Cc1cc(-c2oc3cc(O)cc(=O)c-3c(O)c2O)ccc1O ZINC000085569512 560069913 /nfs/dbraw/zinc/06/99/13/560069913.db2.gz UTRZVUKPAZFYKN-UHFFFAOYSA-N 0 2 342.347 3.481 1 0 biogenic,in-vitro EGAFLN CC(C)Cc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O ZINC000085569512 560069915 /nfs/dbraw/zinc/06/99/15/560069915.db2.gz UTRZVUKPAZFYKN-UHFFFAOYSA-N 0 2 342.347 3.481 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