smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)Nc1c(-c2ccc(C(=O)[O-])cc2)nc2cnccn21 ZINC000073156153 191286177 /nfs/dbraw/zinc/28/61/77/191286177.db2.gz IOMIBVMKFJIGMR-UHFFFAOYSA-N -1 0 310.357 3.305 1 0 DGAFRM CCCCNC(=O)c1ccc([O-])c2nc(Cc3ccccc3)[nH]c21 ZINC000073329748 191304684 /nfs/dbraw/zinc/30/46/84/191304684.db2.gz VFUYHFJABDTYFK-UHFFFAOYSA-N -1 0 323.396 3.389 1 0 DGAFRM C[C@]1(O)CC[C@H]2[C@@H]3CCC(=O)[C@@](C)(CCC(=O)[O-])[C@@H]3CC[C@@]21C ZINC000017289555 182081147 /nfs/dbraw/zinc/08/11/47/182081147.db2.gz UYMHYRPSWIDDSO-AYVLHYGGSA-N -1 0 322.445 3.414 1 0 DGAFRM Cc1ccc2c(c1)n([C@@H](C)C(=O)[O-])c(=O)nc2-c1ccccc1 ZINC000028760948 182537792 /nfs/dbraw/zinc/53/77/92/182537792.db2.gz KVLXILDWFSXRDT-LBPRGKRZSA-N -1 0 308.337 3.018 1 0 DGAFRM CNc1nc2ccccc2n2c(-c3cccc(C(=O)[O-])c3)cnc12 ZINC000043074641 183334074 /nfs/dbraw/zinc/33/40/74/183334074.db2.gz JNPYGAULVZPSFF-UHFFFAOYSA-N -1 0 318.336 3.289 1 0 DGAFRM CC1(CCCc2cc(=O)oc3nc(C(F)F)[n-]c(=O)c23)CC1 ZINC000066076595 184386762 /nfs/dbraw/zinc/38/67/62/184386762.db2.gz BRWOJXBDKLPQCT-UHFFFAOYSA-N -1 0 310.300 3.349 1 0 DGAFRM O=C([O-])c1ccc2[nH]c(-c3cc4cc(F)ccc4oc3=O)nc2c1 ZINC000006917843 304254501 /nfs/dbraw/zinc/25/45/01/304254501.db2.gz OKWWGBLRKCUUQI-UHFFFAOYSA-N -1 0 324.267 3.174 1 0 DGAFRM CC(C)=CCc1cc(CCC(=O)[O-])cc(C/C=C(/C)CO)c1O ZINC000033830080 560088901 /nfs/dbraw/zinc/08/89/01/560088901.db2.gz JGRRPNPEKNCQBH-RZNTYIFUSA-N -1 0 318.413 3.399 1 0 biogenic,in-vitro DGAFRM Cc1ccc(S(=O)(=O)c2cc(O)c3ccccc3c2[O-])cc1 ZINC000096901350 185390400 /nfs/dbraw/zinc/39/04/00/185390400.db2.gz CYYDOKQRZQTSOL-UHFFFAOYSA-N -1 0 314.362 3.392 1 0 in-vivo DGAFRM O=C([O-])[C@H]1CCc2c(cnn2-c2cccc(C(F)(F)F)c2)C1 ZINC000169339669 197743724 /nfs/dbraw/zinc/74/37/24/197743724.db2.gz NYFVQCMTRHLIJB-VIFPVBQESA-N -1 0 310.275 3.081 1 0 DGAFRM CC[C@@H](C)[C@@H]1C=C([C@H](O)CC(=O)CC(=O)[O-])[C@H]([C@H](C)CC)C1 ZINC000095909697 290915897 /nfs/dbraw/zinc/91/58/97/290915897.db2.gz MQETZQLZTJUQHR-PKLKDMKISA-N -1 0 310.434 3.436 1 0 biogenic,in-vitro DGAFRM O=C([O-])C[C@@]1(c2ccc(F)cc2)C2C[C@H]3C[C@@H](C2)CC1(O)C3 ZINC000073139609 191282149 /nfs/dbraw/zinc/28/21/49/191282149.db2.gz GKCAELKDRZKJIS-WCOVOUFDSA-N -1 0 304.361 3.109 1 0 DGAFRM CC[C@@H](NC(=O)[C@@H]1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)[O-])c1ccc(C)cc1 ZINC000013119540 181830195 /nfs/dbraw/zinc/83/01/95/181830195.db2.gz FPVOCSBUPCPYRH-UTSKFRMZSA-N -1 0 313.397 3.085 1 0 DGAFRM Cc1[nH]c(C(=O)[O-])c(/C=C/C(=O)Nc2ccccc2)c1Cl ZINC000013778823 181895579 /nfs/dbraw/zinc/89/55/79/181895579.db2.gz FJJJWHJHZKEMLV-BQYQJAHWSA-N -1 0 304.733 3.327 1 0 DGAFRM CO[C@H](/C=C/c1ccc(Cl)cc1Cl)C[C@H](O)CC(=O)[O-] ZINC000027105263 182462838 /nfs/dbraw/zinc/46/28/38/182462838.db2.gz FONPRWKRPOSJMJ-UHOOHFNOSA-N -1 0 319.184 3.247 1 0 DGAFRM O=C(c1cnn(-c2ccc(F)c(F)c2)c1)c1ccccc1[O-] ZINC000058591848 184124152 /nfs/dbraw/zinc/12/41/52/184124152.db2.gz GXTWFRFSZQWKJD-UHFFFAOYSA-N -1 0 300.264 3.087 1 0 DGAFRM CCCCCCOc1cc(C(C)=O)ccc1[N-]S(C)(=O)=O ZINC000082151196 192362180 /nfs/dbraw/zinc/36/21/80/192362180.db2.gz GWROPSUFHQEORD-UHFFFAOYSA-N -1 0 313.419 3.220 1 0 DGAFRM NC(=S)Nc1ccc2c(c1)nc(-c1ccccc1)cc2C(=O)[O-] ZINC000103293760 185444947 /nfs/dbraw/zinc/44/49/47/185444947.db2.gz IMCICSCUADNVOG-UHFFFAOYSA-N -1 0 323.377 3.256 1 0 DGAFRM O=C([O-])COc1ncnc2cc(-c3ccc(Cl)cc3)sc21 ZINC000072122767 191041177 /nfs/dbraw/zinc/04/11/77/191041177.db2.gz KGLQMZWSWMDATD-UHFFFAOYSA-N -1 0 320.757 3.475 1 0 DGAFRM CC[C@@H](C)[C@@H]1C=C([C@H](O)CC(=O)CC(=O)[O-])[C@@H]([C@@H](C)CC)C1 ZINC000005922692 181296648 /nfs/dbraw/zinc/29/66/48/181296648.db2.gz MQETZQLZTJUQHR-UYGGMMBNSA-N -1 0 310.434 3.436 1 0 in-man DGAFRM Cc1ccc(OCC(=O)c2c([O-])c3ccccc3oc2=O)cc1C ZINC000101898178 193847898 /nfs/dbraw/zinc/84/78/98/193847898.db2.gz NWORFBXBNPCXQU-UHFFFAOYSA-N -1 0 324.332 3.377 1 0 DGAFRM O=C([O-])Cc1ccc2[nH]c3c(c2c1)CN(Cc1ccccc1)CC3 ZINC000040915783 183148035 /nfs/dbraw/zinc/14/80/35/183148035.db2.gz IAGKSXPAAZNNHV-UHFFFAOYSA-N -1 0 320.392 3.353 1 0 DGAFRM O=C([O-])c1cnc2ccc(Cc3cccc(Cl)c3)cc2c1O ZINC000042921656 183318117 /nfs/dbraw/zinc/31/81/17/183318117.db2.gz TVDJKFVGGSSMOS-UHFFFAOYSA-N -1 0 313.740 3.471 1 0 DGAFRM Cc1ccc2oc(=O)c(C(=O)Nc3ccc(C(=O)[O-])cc3)cc2c1 ZINC000058511736 184120831 /nfs/dbraw/zinc/12/08/31/184120831.db2.gz BCROAFYSBPMNPU-UHFFFAOYSA-N -1 0 323.304 3.052 1 0 DGAFRM COc1ccccc1OCCCc1cccc(O)c1C(=O)[O-] ZINC000058563787 184123080 /nfs/dbraw/zinc/12/30/80/184123080.db2.gz IYZDPKRARAHZRG-UHFFFAOYSA-N -1 0 302.326 3.111 1 0 DGAFRM COc1ccc2c(c1)CN(c1cc(Cl)ccc1C(=O)[O-])C2=O ZINC000066123163 184391408 /nfs/dbraw/zinc/39/14/08/184391408.db2.gz NXGRHUDXQZNTIO-UHFFFAOYSA-N -1 0 317.728 3.207 1 0 DGAFRM CC(=O)Nc1nc(-c2ccc(OC(C)(C)C(=O)[O-])cc2)cs1 ZINC000066259288 184399377 /nfs/dbraw/zinc/39/93/77/184399377.db2.gz RUYWBKKEVZGNHS-UHFFFAOYSA-N -1 0 320.370 3.011 1 0 DGAFRM C[C@H](O)c1cccc(-n2c(CCC(=O)[O-])nc3ccccc32)c1 ZINC000067833328 658783661 /nfs/dbraw/zinc/78/36/61/658783661.db2.gz BCQOWYBVUZFMBJ-LBPRGKRZSA-N -1 0 310.353 3.096 1 0 DGAFRM COc1ccc(-c2cc(-c3ccc(C(=O)[O-])cc3)cnc2N)cn1 ZINC000095578649 185380821 /nfs/dbraw/zinc/38/08/21/185380821.db2.gz VFLWDRICFHCSKI-UHFFFAOYSA-N -1 0 321.336 3.100 1 0 DGAFRM Cn1c2ncccc2c2cc(C(=O)[O-])nc(Cc3ccccc3)c21 ZINC000028867916 182542905 /nfs/dbraw/zinc/54/29/05/182542905.db2.gz GKEQQTFYARYJJA-UHFFFAOYSA-N -1 0 317.348 3.411 1 0 DGAFRM O=C([O-])c1sc(NC(=O)c2ccco2)nc1-c1ccccc1 ZINC000058650451 184126219 /nfs/dbraw/zinc/12/62/19/184126219.db2.gz GJZNNHKQMUIRFF-UHFFFAOYSA-N -1 0 314.322 3.354 1 0 DGAFRM Cc1[n-]n(-c2ccccc2)c(=O)c1C(=O)c1ccc(Cl)cc1 ZINC000095470297 185372757 /nfs/dbraw/zinc/37/27/57/185372757.db2.gz BSNYIJBRSZUYFC-UHFFFAOYSA-N -1 0 312.756 3.358 3 0 DGAFRM O=c1cc(-c2ccccc2)cc(-c2cnc3[nH]ccc3c2)n1[O-] ZINC000095559072 185380038 /nfs/dbraw/zinc/38/00/38/185380038.db2.gz JEQSULLSJPMICB-UHFFFAOYSA-N -1 0 303.321 3.296 1 0 DGAFRM CCc1ccc2c(c1)[nH]c(C(=O)c1cc(C)ccn1)c2CC(=O)[O-] ZINC000082155101 192362137 /nfs/dbraw/zinc/36/21/37/192362137.db2.gz PUNPGZCYHPEVOI-UHFFFAOYSA-N -1 0 322.364 3.292 1 0 DGAFRM CCc1cccc2c(/C=C/C(=O)[O-])cc(OCCOC)c(O)c12 ZINC000027523217 182475318 /nfs/dbraw/zinc/47/53/18/182475318.db2.gz LHTQYCGGGQMFKX-BQYQJAHWSA-N -1 0 316.353 3.231 1 0 DGAFRM S=C([N-]c1ccccc1)OC[C@@H]1COc2ccccc2O1 ZINC000040829363 183139177 /nfs/dbraw/zinc/13/91/77/183139177.db2.gz QUHWSEXGQSMUAN-ZDUSSCGKSA-N -1 0 301.367 3.240 1 0 DGAFRM O=C([O-])/C=C1/C(=O)N(CCCc2ccccc2)c2ccccc21 ZINC000040981109 183154544 /nfs/dbraw/zinc/15/45/44/183154544.db2.gz MCRARTPPXSFLNE-DTQAZKPQSA-N -1 0 307.349 3.134 1 0 DGAFRM Cc1ccnc(Oc2ccc(C[C@@H]3SC(=O)[N-]C3=O)cc2)c1 ZINC000045390233 183503501 /nfs/dbraw/zinc/50/35/01/183503501.db2.gz PMEHNBNXPXTZLZ-ZDUSSCGKSA-N -1 0 314.366 3.076 1 0 DGAFRM COc1ccc(-c2[n-][nH]c(=O)c2NC(=O)c2ccc(C)cc2)cc1 ZINC000095565614 185380208 /nfs/dbraw/zinc/38/02/08/185380208.db2.gz MRDYIWPYBURAQB-UHFFFAOYSA-N -1 0 323.352 3.352 3 0 DGAFRM O=C([O-])CCCN1c2cccnc2Sc2ccccc2C1=O ZINC000006751214 181383001 /nfs/dbraw/zinc/38/30/01/181383001.db2.gz KIDFIQPPJMQMGG-UHFFFAOYSA-N -1 0 314.366 3.058 3 0 DGAFRM COc1ccc2cc(C(=O)[O-])n(CC(=O)c3ccccc3)c2c1 ZINC000006751684 181383287 /nfs/dbraw/zinc/38/32/87/181383287.db2.gz IQULHXAEKOJKME-UHFFFAOYSA-N -1 0 309.321 3.231 3 0 DGAFRM COC(=O)CCc1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c21 ZINC000013490378 181855449 /nfs/dbraw/zinc/85/54/49/181855449.db2.gz SVAPWZUBNIIYGJ-UHFFFAOYSA-N -1 0 316.140 3.279 1 0 DGAFRM Cc1ccc(C(=O)Nc2cccc3[nH]c(C(=O)[O-])cc(=O)c23)cc1 ZINC000013603656 181867762 /nfs/dbraw/zinc/86/77/62/181867762.db2.gz ZOIFEZGELSPRJG-UHFFFAOYSA-N -1 0 322.320 3.199 1 0 DGAFRM C[C@@]1(O)CC[C@@H]2[C@@H]3CCC(=O)[C@@](C)(CCC(=O)[O-])[C@@H]3CC[C@@]21C ZINC000017289546 182080797 /nfs/dbraw/zinc/08/07/97/182080797.db2.gz UYMHYRPSWIDDSO-RUAUHYFQSA-N -1 0 322.445 3.414 1 0 DGAFRM CSc1ccc(C(=O)c2ccc3n2CC[C@H]3C(=O)[O-])cc1 ZINC000025995805 182427667 /nfs/dbraw/zinc/42/76/67/182427667.db2.gz QSIURURAAOPCLP-GFCCVEGCSA-N -1 0 301.367 3.013 1 0 DGAFRM O=c1[nH][n-]c(C(F)(F)F)c1Cc1ccc(Br)cc1 ZINC000027306021 182468189 /nfs/dbraw/zinc/46/81/89/182468189.db2.gz NCSPCNNMXAHPDU-UHFFFAOYSA-N -1 0 321.096 3.487 1 0 DGAFRM CSc1nc2ncccc2c(Nc2cccc(C(=O)[O-])c2)n1 ZINC000027656070 182486204 /nfs/dbraw/zinc/48/62/04/182486204.db2.gz FURFQJQNKCUEMM-UHFFFAOYSA-N -1 0 312.354 3.189 1 0 DGAFRM Cc1c2onc(-c3ccccc3F)c2ccc1OCC(=O)[O-] ZINC000027438441 182473031 /nfs/dbraw/zinc/47/30/31/182473031.db2.gz IXSUTBOOFBVKBU-UHFFFAOYSA-N -1 0 301.273 3.406 1 0 DGAFRM O=C([O-])CC[C@@H](O)c1ccc(OCc2cccc(F)c2)cc1 ZINC000040846777 183140941 /nfs/dbraw/zinc/14/09/41/183140941.db2.gz CRPZWGFETBHSCO-MRXNPFEDSA-N -1 0 304.317 3.303 1 0 DGAFRM O=c1cc(CCC2CCCC2)c2c(=O)[n-]c(C(F)F)nc2o1 ZINC000066098406 184388830 /nfs/dbraw/zinc/38/88/30/184388830.db2.gz UMCOFCBCHNSTKU-UHFFFAOYSA-N -1 0 310.300 3.349 1 0 DGAFRM CC(/C=C/C(=O)[O-])=C\[C@@H](C)S(=O)(=O)c1ccc(Cl)cc1 ZINC000066101676 184389827 /nfs/dbraw/zinc/38/98/27/184389827.db2.gz HIOBKWYFCIEMDP-NPWUIRHHSA-N -1 0 314.790 3.089 1 0 DGAFRM O=C(Nc1nc2ccc(O)cc2s1)c1ccc(F)c([O-])c1F ZINC000095554588 185379721 /nfs/dbraw/zinc/37/97/21/185379721.db2.gz RMBILYQEEBGBKE-UHFFFAOYSA-N -1 0 322.292 3.238 1 0 DGAFRM Cn1cccc1C([O-])=C1Cc2c(ccc3ccccc32)OC1=O ZINC000072170855 191068944 /nfs/dbraw/zinc/06/89/44/191068944.db2.gz XEAMSECPKHXJHE-OAHLLOKOSA-N -1 0 305.333 3.139 1 0 DGAFRM O=C([O-])[C@H]1Cc2c3ccccc3[nH]c2CN1Cc1ccccc1 ZINC000073161140 191287351 /nfs/dbraw/zinc/28/73/51/191287351.db2.gz WPKVFBPBCGSZQZ-GOSISDBHSA-N -1 0 306.365 3.179 1 0 DGAFRM O=S1(=O)c2ccccc2[N-]C(=S)C[C@@H]1c1ccccc1 ZINC000006575747 181356274 /nfs/dbraw/zinc/35/62/74/181356274.db2.gz ICAIOEVSNITUHM-CQSZACIVSA-N -1 0 303.408 3.345 1 0 DGAFRM Cc1csc([N-]c2nc(N)c(C(=O)Nc3ccccc3)o2)n1 ZINC000006721856 181376843 /nfs/dbraw/zinc/37/68/43/181376843.db2.gz MEZGBBSHSPMWNT-UHFFFAOYSA-N -1 0 315.358 3.018 3 0 DGAFRM O=C([O-])[C@H]1Oc2cc3c(-c4ccccc4)noc3c(Cl)c2O1 ZINC000026646500 182448314 /nfs/dbraw/zinc/44/83/14/182448314.db2.gz HWTOZHZOZZCNSV-HNNXBMFYSA-N -1 0 317.684 3.330 1 0 DGAFRM Cn1nc(-c2cccc(C(=O)[O-])c2)s/c1=N\C1CCCCC1 ZINC000028379642 182522358 /nfs/dbraw/zinc/52/23/58/182522358.db2.gz FBFDHLUQTUXBAH-MSUUIHNZSA-N -1 0 317.414 3.080 1 0 DGAFRM CC1(C)OC[C@@H](C/C=C\CCC(=O)[O-])[C@@H](c2cccnc2)O1 ZINC000036242150 182810519 /nfs/dbraw/zinc/81/05/19/182810519.db2.gz CTOWXSBMFAJYEK-RAQZUPNJSA-N -1 0 305.374 3.333 1 0 DGAFRM C[S@@](=O)C=C([O-])c1cc2c(c(C(C)(C)C)c1)OCC2(C)C ZINC000039026366 183014526 /nfs/dbraw/zinc/01/45/26/183014526.db2.gz WROGGCIKAHXSPN-NRFANRHFSA-N -1 0 308.443 3.215 1 0 DGAFRM CCOC(=O)c1c(N)oc2c1c(Cl)c([O-])c1ncccc21 ZINC000066066156 184386224 /nfs/dbraw/zinc/38/62/24/184386224.db2.gz FTFMEGVMMWHXTN-UHFFFAOYSA-N -1 0 306.705 3.099 1 0 DGAFRM CC(/C=C/C(=O)[O-])=C\[C@H](C)S(=O)(=O)c1ccc(C)cc1C ZINC000066112316 184390493 /nfs/dbraw/zinc/39/04/93/184390493.db2.gz XZEXHDXGSIGXOG-KZARULCUSA-N -1 0 308.399 3.053 1 0 DGAFRM O=C([O-])N1CCc2cc3c(c4c2[C@H]1Cc1ccccc1-4)OCO3 ZINC000084153871 560046202 /nfs/dbraw/zinc/04/62/02/560046202.db2.gz XEIKGIHBFRAVMM-CYBMUJFWSA-N -1 0 309.321 3.216 1 0 biogenic,in-vitro DGAFRM COc1cc2c(oc3c2c(C)cc(OC)c3O)c(C(=O)[O-])c1 ZINC000006521581 571690826 /nfs/dbraw/zinc/69/08/26/571690826.db2.gz SXRYQQFROYXBDQ-UHFFFAOYSA-N -1 0 302.282 3.315 1 0 endogenous,in-man DGAFRM O=S(=O)([N-]c1ccncc1Nc1ccccc1)C(F)(F)F ZINC000013586691 581101704 /nfs/dbraw/zinc/10/17/04/581101704.db2.gz JLNFQYSZNBKQDV-UHFFFAOYSA-N -1 0 317.292 3.087 1 0 DGAFRM CC[C@H](C)[C@H]1C[C@@H]([C@@H](C)CC)C=C1[C@H](O)CC(=O)CC(=O)[O-] ZINC000005925342 181296825 /nfs/dbraw/zinc/29/68/25/181296825.db2.gz MQETZQLZTJUQHR-MQZQPLMUSA-N -1 0 310.434 3.436 1 0 in-man DGAFRM C[C@H](C(=O)[O-])c1ccc2c(c1)OC[C@H](Cc1ccccc1)[C@H]2O ZINC000026388918 182439292 /nfs/dbraw/zinc/43/92/92/182439292.db2.gz RQOKHSAZTZCPPW-XLWVJDPXSA-N -1 0 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