smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1ccc(C2=C(c3nnn[n-]3)CCCC2)cc1 ZINC000013725536 563001313 /nfs/dbraw/zinc/00/13/13/563001313.db2.gz PAINEOUGVXNDCF-UHFFFAOYSA-N -2 3 440.935 4.624 1 0 IJAFHL CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1ccc(C2=C(c3nn[n-]n3)CCCC2)cc1 ZINC000013725536 563001315 /nfs/dbraw/zinc/00/13/15/563001315.db2.gz PAINEOUGVXNDCF-UHFFFAOYSA-N -2 3 440.935 4.624 1 0 IJAFHL CCCCn1nc(CCC)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013760994 563005068 /nfs/dbraw/zinc/00/50/68/563005068.db2.gz QVXFTFJRPUWBDF-UHFFFAOYSA-N -2 3 444.539 4.772 1 0 IJAFHL CCCCn1nc(CCC)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013760994 563005069 /nfs/dbraw/zinc/00/50/69/563005069.db2.gz QVXFTFJRPUWBDF-UHFFFAOYSA-N -2 3 444.539 4.772 1 0 IJAFHL CC(C)CCC[C@@H](N[C@@H](Cc1ccc2c(c1)oc1ccccc12)C(=O)[O-])P(=O)([O-])[O-] ZINC000027553982 563043552 /nfs/dbraw/zinc/04/35/52/563043552.db2.gz YKDCMMCHDYEGSQ-RXVVDRJESA-N -3 3 433.441 4.501 1 0 IJAFHL CCC[N-]C(=S)O[C@@H](CCc1ccc(C[C@H](OCC)C(=O)[O-])cc1)c1ccccc1 ZINC000028822015 563065520 /nfs/dbraw/zinc/06/55/20/563065520.db2.gz YPMQGWDAIMUHGN-VXKWHMMOSA-N -2 3 429.582 4.694 1 0 IJAFHL O=P([O-])([O-])[C@H](CCCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)S(=O)(=O)[O-] ZINC000013746390 563003891 /nfs/dbraw/zinc/00/38/91/563003891.db2.gz CQQJCWDSAVORTK-QFIPXVFZSA-N -3 3 446.461 4.735 1 0 IJAFHL CCCc1nc(C(C)C)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013745655 563003932 /nfs/dbraw/zinc/00/39/32/563003932.db2.gz HSFLACXCXSAPBI-UHFFFAOYSA-N -2 3 430.512 4.553 1 0 IJAFHL CCCc1nc(C(C)C)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013745655 563003934 /nfs/dbraw/zinc/00/39/34/563003934.db2.gz HSFLACXCXSAPBI-UHFFFAOYSA-N -2 3 430.512 4.553 1 0 IJAFHL CC(C)CCC[C@H](N[C@@H](Cc1ccc2c(c1)oc1ccccc12)C(=O)[O-])P(=O)([O-])[O-] ZINC000027553984 563043523 /nfs/dbraw/zinc/04/35/23/563043523.db2.gz YKDCMMCHDYEGSQ-GHTZIAJQSA-N -3 3 433.441 4.501 1 0 IJAFHL COc1ccc(/C=C/NC(=O)[C@@H](c2csc3ccc(Cl)cc32)P(=O)([O-])[O-])cc1 ZINC000028604316 563059783 /nfs/dbraw/zinc/05/97/83/563059783.db2.gz ROERCQZZPQATNB-GFOMBABLSA-N -2 3 437.841 4.569 1 0 IJAFHL CCCc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000000586651 562918257 /nfs/dbraw/zinc/91/82/57/562918257.db2.gz WRGYXZZSOWWPCK-UHFFFAOYSA-N -2 3 438.491 4.582 1 0 IJAFHL CCCc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000000586651 562918258 /nfs/dbraw/zinc/91/82/58/562918258.db2.gz WRGYXZZSOWWPCK-UHFFFAOYSA-N -2 3 438.491 4.582 1 0 IJAFHL CC[C@@H](OC(C)=O)c1cc(=O)oc2c(C(=O)[C@@H](C)CC)c([O-])c(CC=C(C)C)c([O-])c12 ZINC000014586071 563014667 /nfs/dbraw/zinc/01/46/67/563014667.db2.gz CIJFRPODNXMJFU-SUMWQHHRSA-N -2 3 430.497 4.956 1 0 endogenous,in-man IJAFHL O=C(N/C=C/c1ccc(F)c(F)c1)[C@H](c1csc2ccc(Cl)cc21)P(=O)([O-])[O-] ZINC000038309791 563097411 /nfs/dbraw/zinc/09/74/11/563097411.db2.gz PITXXAVRRFWMAI-RTRPANQVSA-N -2 3 443.795 4.839 1 0 IJAFHL Cn1cc([C@H](C(=O)Nc2ccc3ccccc3c2)P(=O)([O-])[O-])c2cc(Cl)ccc21 ZINC000040584895 563105481 /nfs/dbraw/zinc/10/54/81/563105481.db2.gz NADOKDDYJDHJLL-HXUWFJFHSA-N -2 3 428.812 4.842 1 0 IJAFHL COc1c(CC=C(C)C)c2c(c3oc(=O)c(-c4ccc([O-])cc4)c([O-])c13)C=CC(C)(C)O2 ZINC000095915072 291390428 /nfs/dbraw/zinc/39/04/28/291390428.db2.gz GMFJNTZLGYTSQF-LJQANCHMSA-N -2 3 434.488 4.979 1 0 biogenic,in-vitro IJAFHL CCCc1nc(CC(C)C)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000027735389 563046348 /nfs/dbraw/zinc/04/63/48/563046348.db2.gz YBPBNZUBRSRYSG-UHFFFAOYSA-N -2 3 444.539 4.628 1 0 IJAFHL CCCc1nc(CC(C)C)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000027735389 563046349 /nfs/dbraw/zinc/04/63/49/563046349.db2.gz YBPBNZUBRSRYSG-UHFFFAOYSA-N -2 3 444.539 4.628 1 0 IJAFHL O=C([O-])CCCn1c2ccc(O)cc2c2c1cc(-c1ccccc1Cl)c1c2C(=O)[N-]C1=O ZINC000040892098 563109975 /nfs/dbraw/zinc/10/99/75/563109975.db2.gz ATWQVWMVBKTFSI-UHFFFAOYSA-N -2 3 448.862 4.569 1 0 IJAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1nc(C)ccc1C(=O)[O-] ZINC000013832841 563011601 /nfs/dbraw/zinc/01/16/01/563011601.db2.gz ZJSMWZXSSHENTD-UHFFFAOYSA-N -2 3 442.523 4.742 1 0 IJAFHL CCCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1nc(C)ccc1C(=O)[O-] ZINC000013832841 563011602 /nfs/dbraw/zinc/01/16/02/563011602.db2.gz ZJSMWZXSSHENTD-UHFFFAOYSA-N -2 3 442.523 4.742 1 0 IJAFHL COc1c(Cl)c(C)c(Cl)c([O-])c1C(=O)c1c(C=O)c([O-])cc([O-])c1CC=C(C)C ZINC000014650032 563014707 /nfs/dbraw/zinc/01/47/07/563014707.db2.gz ACRANQNXYMAQKJ-UHFFFAOYSA-N -3 3 439.291 4.979 1 0 IJAFHL CC(C)c1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013832267 563011306 /nfs/dbraw/zinc/01/13/06/563011306.db2.gz LBJMADAJCCZGEB-UHFFFAOYSA-N -2 3 438.491 4.753 1 0 IJAFHL CC(C)c1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013832267 563011307 /nfs/dbraw/zinc/01/13/07/563011307.db2.gz LBJMADAJCCZGEB-UHFFFAOYSA-N -2 3 438.491 4.753 1 0 IJAFHL CC[C@@H](OC(C)=O)c1cc(=O)oc2c(C(=O)CC(C)C)c([O-])c(CC=C(C)C)c([O-])c12 ZINC000014586042 571712981 /nfs/dbraw/zinc/71/29/81/571712981.db2.gz YOWZJSSQEMLPTC-GOSISDBHSA-N -2 3 430.497 4.956 1 0 endogenous,in-man IJAFHL COc1ccccc1-c1c(F)c(F)c([N-]C(=O)c2ccsc2C(=O)[O-])c(F)c1F ZINC000014960660 563016106 /nfs/dbraw/zinc/01/61/06/563016106.db2.gz SLAAWWZPXRJKGO-UHFFFAOYSA-N -2 3 425.359 4.931 1 0 IJAFHL CCCCc1nn(C(C)C)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000028246113 563052099 /nfs/dbraw/zinc/05/20/99/563052099.db2.gz ZBMOLBHPULFNNN-UHFFFAOYSA-N -2 3 444.539 4.943 1 0 IJAFHL CCCCc1nn(C(C)C)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000028246113 563052100 /nfs/dbraw/zinc/05/21/00/563052100.db2.gz ZBMOLBHPULFNNN-UHFFFAOYSA-N -2 3 444.539 4.943 1 0 IJAFHL O=C([O-])c1cccc2oc(-c3cccc([O-])c3NC(=O)c3cc(-c4ccccc4)on3)nc21 ZINC000040420392 563102122 /nfs/dbraw/zinc/10/21/22/563102122.db2.gz ROPURQARGDTBBZ-UHFFFAOYSA-N -2 3 441.399 4.806 1 0 IJAFHL C[C@]1(c2ccccc2)C[C@@]1([N-]S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1)C(=O)[O-] ZINC000049785375 563139788 /nfs/dbraw/zinc/13/97/88/563139788.db2.gz GEQMZNSGLWFPPU-NHCUHLMSSA-N -2 3 447.965 4.532 1 0 IJAFHL COc1cc([O-])c2c3c1OC(C)(C)[C@H]3Cc1c([O-])c3c(=O)cc4c(c-3oc1-2)C=CC(C)(C)O4 ZINC000013414448 571701532 /nfs/dbraw/zinc/70/15/32/571701532.db2.gz HKEMUQOOVFTSNA-ZDUSSCGKSA-N -2 3 448.471 4.875 1 0 endogenous,in-man IJAFHL CCc1cc(-c2cc[nH]n2)c([O-])cc1OCCCCCOc1ccc(CCC(=O)[O-])cc1 ZINC000013738045 563002777 /nfs/dbraw/zinc/00/27/77/563002777.db2.gz PXNXHWFVZCNLQM-UHFFFAOYSA-N -2 3 438.524 4.990 1 0 IJAFHL CCCc1nc([C@H](C)CC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000027742947 563046573 /nfs/dbraw/zinc/04/65/73/563046573.db2.gz AECSRQWQFMKOAR-MRXNPFEDSA-N -2 3 444.539 4.943 1 0 IJAFHL CCCc1nc([C@H](C)CC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000027742947 563046574 /nfs/dbraw/zinc/04/65/74/563046574.db2.gz AECSRQWQFMKOAR-MRXNPFEDSA-N -2 3 444.539 4.943 1 0 IJAFHL CCC[N-]C(=S)O[C@H](CCc1ccc(C[C@H](OCC)C(=O)[O-])cc1)c1ccccc1 ZINC000028822016 563065580 /nfs/dbraw/zinc/06/55/80/563065580.db2.gz YPMQGWDAIMUHGN-YADHBBJMSA-N -2 3 429.582 4.694 1 0 IJAFHL O=C([O-])c1cccc2nc(C3CC3)n(Cc3ccc(-c4ccccc4-c4nnn[n-]4)cc3)c21 ZINC000013832268 563011334 /nfs/dbraw/zinc/01/13/34/563011334.db2.gz MJXGDRUVFFBLMA-UHFFFAOYSA-N -2 3 436.475 4.507 1 0 IJAFHL O=C([O-])c1cccc2nc(C3CC3)n(Cc3ccc(-c4ccccc4-c4nn[n-]n4)cc3)c21 ZINC000013832268 563011336 /nfs/dbraw/zinc/01/13/36/563011336.db2.gz MJXGDRUVFFBLMA-UHFFFAOYSA-N -2 3 436.475 4.507 1 0 IJAFHL CCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncc(Cl)cc1C(=O)[O-] ZINC000013832835 563011538 /nfs/dbraw/zinc/01/15/38/563011538.db2.gz SQKIRZKSRXMYJC-UHFFFAOYSA-N -2 3 448.914 4.697 1 0 IJAFHL CCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncc(Cl)cc1C(=O)[O-] ZINC000013832835 563011540 /nfs/dbraw/zinc/01/15/40/563011540.db2.gz SQKIRZKSRXMYJC-UHFFFAOYSA-N -2 3 448.914 4.697 1 0 IJAFHL CCCc1nc(C(C)(C)C)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000027742932 563046556 /nfs/dbraw/zinc/04/65/56/563046556.db2.gz QOTGWYIZDANYJB-UHFFFAOYSA-N -2 3 444.539 4.727 1 0 IJAFHL CCCc1nc(C(C)(C)C)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000027742932 563046557 /nfs/dbraw/zinc/04/65/57/563046557.db2.gz QOTGWYIZDANYJB-UHFFFAOYSA-N -2 3 444.539 4.727 1 0 IJAFHL O=C(N/C=C/c1ccc(F)cc1)[C@@H](c1csc2ccc(Cl)cc21)P(=O)([O-])[O-] ZINC000040585130 563105468 /nfs/dbraw/zinc/10/54/68/563105468.db2.gz WYJAXLRHJUBHGU-IWAYRVGRSA-N -2 3 425.805 4.700 1 0 IJAFHL CCCCCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncccc1C(=O)[O-] ZINC000013832832 563011590 /nfs/dbraw/zinc/01/15/90/563011590.db2.gz ZVAFXUKVSGFEAS-UHFFFAOYSA-N -2 3 442.523 4.824 1 0 IJAFHL CCCCCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncccc1C(=O)[O-] ZINC000013832832 563011592 /nfs/dbraw/zinc/01/15/92/563011592.db2.gz ZVAFXUKVSGFEAS-UHFFFAOYSA-N -2 3 442.523 4.824 1 0 IJAFHL COc1c([C@H](CC(C)C)OC(C)=O)ccc(Oc2c([O-])cc(C)cc2C=O)c1C(=O)[O-] ZINC000014721427 563014985 /nfs/dbraw/zinc/01/49/85/563014985.db2.gz IGGGJHYOBPGVLF-IBGZPJMESA-N -2 3 430.453 4.663 1 0 IJAFHL [O-]c1ccc(Cc2cc(Br)c([O-])c(Br)c2)cc1Br ZINC000028979768 563071615 /nfs/dbraw/zinc/07/16/15/563071615.db2.gz CAACPSHFXPZNGM-UHFFFAOYSA-N -2 3 436.925 4.976 1 0 IJAFHL CC1(C)CCC[C@]2(C)Oc3c(O)ccc(-c4oc5cc([O-])cc([O-])c5c(=O)c4O)c3C[C@H]12 ZINC000043061070 563117659 /nfs/dbraw/zinc/11/76/59/563117659.db2.gz RQGIPLQXOXXTRU-CJAUYULYSA-N -2 3 438.476 4.802 1 0 IJAFHL CCCCCc1ccc(-c2ccc(CCC[C@H](P(=O)([O-])[O-])S(=O)(=O)[O-])cc2)cc1 ZINC000013746382 563003967 /nfs/dbraw/zinc/00/39/67/563003967.db2.gz DURLQMLIQOQIJT-OAQYLSRUSA-N -3 3 440.498 4.801 1 0 IJAFHL COc1cc([O-])c2c3c1OC(C)(C)[C@@H]3Cc1c([O-])c3c(=O)cc4c(c-3oc1-2)C=CC(C)(C)O4 ZINC000013414445 571701514 /nfs/dbraw/zinc/70/15/14/571701514.db2.gz HKEMUQOOVFTSNA-CYBMUJFWSA-N -2 3 448.471 4.875 1 0 endogenous,in-man IJAFHL O=C([O-])CCCCCCCOc1ccc(NC(=O)c2c([O-])[n-]c3ccccc3c2=O)cc1 ZINC000013440343 562986256 /nfs/dbraw/zinc/98/62/56/562986256.db2.gz SZODDCZBJZECSE-UHFFFAOYSA-N -3 3 438.480 4.702 1 0 IJAFHL O=C([O-])CCCCCCCOc1ccc(NC(=O)c2c(O)nc3ccccc3c2[O-])cc1 ZINC000013440343 562986257 /nfs/dbraw/zinc/98/62/57/562986257.db2.gz SZODDCZBJZECSE-UHFFFAOYSA-N -2 3 438.480 4.702 1 0 IJAFHL CCCCc1ccccc1Oc1cccc(CCC[C@H](P(=O)([O-])[O-])S(=O)(=O)[O-])c1 ZINC000013746414 563004082 /nfs/dbraw/zinc/00/40/82/563004082.db2.gz LPFRQEAEBAZNFY-HXUWFJFHSA-N -3 3 442.470 4.536 1 0 IJAFHL CC[C@H](C)C(=O)c1c([O-])c(CC=C(C)C)c([O-])c2c([C@H](CC)OC(C)=O)cc(=O)oc12 ZINC000014586074 563014645 /nfs/dbraw/zinc/01/46/45/563014645.db2.gz CIJFRPODNXMJFU-GUYCJALGSA-N -2 3 430.497 4.956 1 0 endogenous,in-man IJAFHL CCCc1c([O-])c(C(=O)Nc2ccccc2)ccc1OCc1ccc(C(=O)[O-])cc1OC ZINC000027887830 563047969 /nfs/dbraw/zinc/04/79/69/563047969.db2.gz LFTWXQYIWMKTKQ-UHFFFAOYSA-N -2 3 435.476 4.883 1 0 IJAFHL CCCCc1c(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c(C(=O)[O-])nn1C(C)C ZINC000028248889 563052230 /nfs/dbraw/zinc/05/22/30/563052230.db2.gz YTJJYYWKIICSPE-UHFFFAOYSA-N -2 3 444.539 4.943 1 0 IJAFHL CCCCc1c(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c(C(=O)[O-])nn1C(C)C ZINC000028248889 563052231 /nfs/dbraw/zinc/05/22/31/563052231.db2.gz YTJJYYWKIICSPE-UHFFFAOYSA-N -2 3 444.539 4.943 1 0 IJAFHL CC[C@H](OC(C)=O)c1cc(=O)oc2c(C(=O)CC(C)C)c([O-])c(CC=C(C)C)c([O-])c12 ZINC000014586043 571712881 /nfs/dbraw/zinc/71/28/81/571712881.db2.gz YOWZJSSQEMLPTC-SFHVURJKSA-N -2 3 430.497 4.956 1 0 endogenous,in-man IJAFHL O=P([O-])([O-])[C@@H](CCCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)S(=O)(=O)[O-] ZINC000013746388 563003924 /nfs/dbraw/zinc/00/39/24/563003924.db2.gz CQQJCWDSAVORTK-JOCHJYFZSA-N -3 3 446.461 4.735 1 0 IJAFHL Cn1cc([C@@H](C(=O)Nc2ccc3ccccc3c2)P(=O)([O-])[O-])c2cc(Cl)ccc21 ZINC000040584893 563105471 /nfs/dbraw/zinc/10/54/71/563105471.db2.gz NADOKDDYJDHJLL-FQEVSTJZSA-N -2 3 428.812 4.842 1 0 IJAFHL CCCn1nc(C(C)C)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000001488298 562922235 /nfs/dbraw/zinc/92/22/35/562922235.db2.gz FOVKKLYIXHRZPA-UHFFFAOYSA-N -2 3 430.512 4.553 1 0 IJAFHL CCCn1nc(C(C)C)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000001488298 562922236 /nfs/dbraw/zinc/92/22/36/562922236.db2.gz FOVKKLYIXHRZPA-UHFFFAOYSA-N -2 3 430.512 4.553 1 0 IJAFHL CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000002014210 562925646 /nfs/dbraw/zinc/92/56/46/562925646.db2.gz JKYLHEYRLMNBEG-UHFFFAOYSA-N -2 3 448.552 4.541 1 0 IJAFHL CCCCc1nc(SC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000002014210 562925647 /nfs/dbraw/zinc/92/56/47/562925647.db2.gz JKYLHEYRLMNBEG-UHFFFAOYSA-N -2 3 448.552 4.541 1 0 IJAFHL O=C([O-])CCC/C=C\C[C@H]1[C@H](F)CC[C@@H]1[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000028230412 563051830 /nfs/dbraw/zinc/05/18/30/563051830.db2.gz DHKYOTGHYYFQAZ-LDSTVHHRSA-N -2 3 438.348 4.590 1 0 IJAFHL CCCCc1nn(CCC)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000028250851 563052234 /nfs/dbraw/zinc/05/22/34/563052234.db2.gz DJQQCXCPUTVUGT-UHFFFAOYSA-N -2 3 444.539 4.772 1 0 IJAFHL CCCCc1nn(CCC)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000028250851 563052235 /nfs/dbraw/zinc/05/22/35/563052235.db2.gz DJQQCXCPUTVUGT-UHFFFAOYSA-N -2 3 444.539 4.772 1 0 IJAFHL O=C([O-])c1cccc2oc(-c3cccc([O-])c3NC(=O)c3ccc(F)c(F)c3F)nc21 ZINC000040848052 563107685 /nfs/dbraw/zinc/10/76/85/563107685.db2.gz MCELMJIXQHACIX-UHFFFAOYSA-N -2 3 428.322 4.568 1 0 IJAFHL O=C(Nc1nc2ccc(Cl)cc2s1)Nc1cc([O-])c2cc(S(=O)(=O)[O-])ccc2c1 ZINC000040812393 563106887 /nfs/dbraw/zinc/10/68/87/563106887.db2.gz JJHHCRXFLMKYEJ-UHFFFAOYSA-N -2 3 449.897 4.699 1 0 IJAFHL CCCCc1nc(CCC)n(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c1C(=O)[O-] ZINC000027741222 563046499 /nfs/dbraw/zinc/04/64/99/563046499.db2.gz XXYQQFCRTIILPH-UHFFFAOYSA-N -2 3 444.539 4.772 1 0 IJAFHL CCCCc1nc(CCC)n(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c1C(=O)[O-] ZINC000027741222 563046500 /nfs/dbraw/zinc/04/65/00/563046500.db2.gz XXYQQFCRTIILPH-UHFFFAOYSA-N -2 3 444.539 4.772 1 0 IJAFHL CCCc1nc([C@@H](C)CC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000027742938 563046582 /nfs/dbraw/zinc/04/65/82/563046582.db2.gz AECSRQWQFMKOAR-INIZCTEOSA-N -2 3 444.539 4.943 1 0 IJAFHL CCCc1nc([C@@H](C)CC)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000027742938 563046583 /nfs/dbraw/zinc/04/65/83/563046583.db2.gz AECSRQWQFMKOAR-INIZCTEOSA-N -2 3 444.539 4.943 1 0 IJAFHL COc1ccc(/C=C/NC(=O)[C@H](c2csc3ccc(Cl)cc32)P(=O)([O-])[O-])cc1 ZINC000028604317 563059753 /nfs/dbraw/zinc/05/97/53/563059753.db2.gz ROERCQZZPQATNB-BLGFXRMMSA-N -2 3 437.841 4.569 1 0 IJAFHL COc1ccc(C(=O)Nc2c(=O)cc([O-])c3c([O-])cc(-c4ccccc4Cl)oc2-3)cc1 ZINC000028639857 563060042 /nfs/dbraw/zinc/06/00/42/563060042.db2.gz HDOFRSOUPSLNLW-UHFFFAOYSA-N -2 3 437.835 4.786 1 0 IJAFHL O=C([O-])c1cn(Cc2ccccc2)c2ccc(Cc3cccc(Cl)c3F)c(=O)c-2c1[O-] ZINC000072113138 563163527 /nfs/dbraw/zinc/16/35/27/563163527.db2.gz JLVKOOVTKAUSQO-UHFFFAOYSA-N -2 3 437.854 4.837 1 0 IJAFHL O=C([O-])c1cn(Cc2ccccc2)c2ccc(Cc3cccc(Cl)c3F)c([O-])c2c1=O ZINC000072113138 563163528 /nfs/dbraw/zinc/16/35/28/563163528.db2.gz JLVKOOVTKAUSQO-UHFFFAOYSA-N -2 3 437.854 4.837 1 0 IJAFHL CCCCCc1ccc(-c2ccc(CCC[C@@H](P(=O)([O-])[O-])S(=O)(=O)[O-])cc2)cc1 ZINC000013746380 563003879 /nfs/dbraw/zinc/00/38/79/563003879.db2.gz DURLQMLIQOQIJT-NRFANRHFSA-N -3 3 440.498 4.801 1 0 IJAFHL CCCCc1ccccc1Oc1cccc(CCC[C@@H](P(=O)([O-])[O-])S(=O)(=O)[O-])c1 ZINC000013746412 563004043 /nfs/dbraw/zinc/00/40/43/563004043.db2.gz LPFRQEAEBAZNFY-FQEVSTJZSA-N -3 3 442.470 4.536 1 0 IJAFHL C[C@H]1[C@H](c2ccccc2)[C@]1([N-]S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1)C(=O)[O-] ZINC000049051802 563136953 /nfs/dbraw/zinc/13/69/53/563136953.db2.gz AHXGZLJBINZPQZ-NQZBTDCJSA-N -2 3 447.965 4.604 1 0 IJAFHL CCCn1nc(C(C)(C)C)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000003826155 562938921 /nfs/dbraw/zinc/93/89/21/562938921.db2.gz BQHRGPUDARSBJA-UHFFFAOYSA-N -2 3 444.539 4.727 1 0 IJAFHL CCCn1nc(C(C)(C)C)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000003826155 562938922 /nfs/dbraw/zinc/93/89/22/562938922.db2.gz BQHRGPUDARSBJA-UHFFFAOYSA-N -2 3 444.539 4.727 1 0 IJAFHL O=C(N/C=C/c1ccc(F)c(F)c1)[C@@H](c1csc2ccc(Cl)cc21)P(=O)([O-])[O-] ZINC000038309790 563097429 /nfs/dbraw/zinc/09/74/29/563097429.db2.gz PITXXAVRRFWMAI-FUTAKVPZSA-N -2 3 443.795 4.839 1 0 IJAFHL C[C@@H]1[C@H](c2ccccc2)[C@]1([N-]S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1)C(=O)[O-] ZINC000049785403 563139761 /nfs/dbraw/zinc/13/97/61/563139761.db2.gz AHXGZLJBINZPQZ-DYHNYNMBSA-N -2 3 447.965 4.604 1 0 IJAFHL O=C1C=C(c2ccc([O-])c(Br)c2)/C(=C/c2ccc([O-])c(Br)c2)O1 ZINC000095574789 563185456 /nfs/dbraw/zinc/18/54/56/563185456.db2.gz CCHUHFRCENGAOV-SOFYXZRVSA-N -2 3 438.071 4.604 1 0 IJAFHL CCCn1nc(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c(C(=O)[O-])c1C(C)C ZINC000013761001 563005045 /nfs/dbraw/zinc/00/50/45/563005045.db2.gz GYHVBBCGDXQPOT-UHFFFAOYSA-N -2 3 430.512 4.553 1 0 IJAFHL CCCn1nc(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c(C(=O)[O-])c1C(C)C ZINC000013761001 563005047 /nfs/dbraw/zinc/00/50/47/563005047.db2.gz GYHVBBCGDXQPOT-UHFFFAOYSA-N -2 3 430.512 4.553 1 0 IJAFHL CCCCCCNC(=O)c1ccc(OCc2ccc(C(=O)[O-])cc2OC)c(CCC)c1[O-] ZINC000027887817 563047976 /nfs/dbraw/zinc/04/79/76/563047976.db2.gz INGHQZLRZPDTHD-UHFFFAOYSA-N -2 3 443.540 4.941 1 0 IJAFHL CC(C)Cc1cc(-c2oc3cc([O-])cc([O-])c3c(=O)c2O)cc(Cc2cccc(O)c2)c1O ZINC000085569438 291388228 /nfs/dbraw/zinc/38/82/28/291388228.db2.gz SLJTVGNRTQPOTK-UHFFFAOYSA-N -2 3 448.471 4.777 1 0 biogenic,in-vitro IJAFHL CC(C)CCN(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)c1ncccc1C(=O)[O-] ZINC000013832831 563011555 /nfs/dbraw/zinc/01/15/55/563011555.db2.gz VSGQTNYUIDMLBQ-UHFFFAOYSA-N -2 3 442.523 4.680 1 0 IJAFHL CC(C)CCN(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)c1ncccc1C(=O)[O-] ZINC000013832831 563011556 /nfs/dbraw/zinc/01/15/56/563011556.db2.gz VSGQTNYUIDMLBQ-UHFFFAOYSA-N -2 3 442.523 4.680 1 0 IJAFHL CC[C@@H](C)C(=O)c1c([O-])c(CC=C(C)C)c([O-])c2c([C@H](CC)OC(C)=O)cc(=O)oc12 ZINC000014586072 563014584 /nfs/dbraw/zinc/01/45/84/563014584.db2.gz CIJFRPODNXMJFU-DYVFJYSZSA-N -2 3 430.497 4.956 1 0 endogenous,in-man IJAFHL CC[C@@H](C)C(=O)c1c([O-])c(CC=C(C)C)c([O-])c2c([C@@H](CC)OC(C)=O)cc(=O)oc12 ZINC000014586069 563014600 /nfs/dbraw/zinc/01/46/00/563014600.db2.gz CIJFRPODNXMJFU-CXAGYDPISA-N -2 3 430.497 4.956 1 0 endogenous,in-man IJAFHL COc1c([C@@H](CC(C)C)OC(C)=O)ccc(Oc2c([O-])cc(C)cc2C=O)c1C(=O)[O-] ZINC000014721425 563014918 /nfs/dbraw/zinc/01/49/18/563014918.db2.gz IGGGJHYOBPGVLF-LJQANCHMSA-N -2 3 430.453 4.663 1 0 IJAFHL CCCCn1nc(C(C)C)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013760993 563005013 /nfs/dbraw/zinc/00/50/13/563005013.db2.gz KGDCUODBLBTVJQ-UHFFFAOYSA-N -2 3 444.539 4.943 1 0 IJAFHL CCCCn1nc(C(C)C)c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013760993 563005015 /nfs/dbraw/zinc/00/50/15/563005015.db2.gz KGDCUODBLBTVJQ-UHFFFAOYSA-N -2 3 444.539 4.943 1 0 IJAFHL O=C(N/C=C/c1ccc(F)cc1)[C@H](c1csc2ccc(Cl)cc21)P(=O)([O-])[O-] ZINC000040585132 563105461 /nfs/dbraw/zinc/10/54/61/563105461.db2.gz WYJAXLRHJUBHGU-OZSKJFCKSA-N -2 3 425.805 4.700 1 0 IJAFHL