smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1oc(-c2ccccc2)nc1COc1ccc(CCCCC[C@H]2OC(=O)NC2=O)cc1 ZINC000003808336 562938368 /nfs/dbraw/zinc/93/83/68/562938368.db2.gz LDNQTQSVQJIVPS-JOCHJYFZSA-N 0 2 434.492 4.967 1 0 IJAFLN Cc1c2c(c(C)c(O)c1C)[C@H](COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)C(C)(C)O2 ZINC000025964119 563027719 /nfs/dbraw/zinc/02/77/19/563027719.db2.gz LQLNCTJDKPCCRB-ROUUACIJSA-N 0 2 441.549 4.545 1 0 IJAFLN CCOc1ccc(-c2[nH]c(S(=O)(=O)C(F)(F)C(F)F)nc2-c2ccccc2)cc1 ZINC000028220968 563051760 /nfs/dbraw/zinc/05/17/60/563051760.db2.gz HSSWMBDTTLFOLC-UHFFFAOYSA-N 0 2 428.407 4.774 1 0 IJAFLN CCOc1ccc(-c2nc(S(=O)(=O)C(F)(F)C(F)F)[nH]c2-c2ccccc2)cc1 ZINC000028220968 563051761 /nfs/dbraw/zinc/05/17/61/563051761.db2.gz HSSWMBDTTLFOLC-UHFFFAOYSA-N 0 2 428.407 4.774 1 0 IJAFLN Cc1oc(-c2ccc(C)cc2)nc1CCC(=O)c1ccc(C[C@H]2SC(=O)NC2=O)s1 ZINC000029485114 563081292 /nfs/dbraw/zinc/08/12/92/563081292.db2.gz XPNNEAZUFGWQQM-LJQANCHMSA-N 0 2 440.546 4.730 1 0 IJAFLN Cc1cc(=O)c(-c2nnc(Nc3ccccc3F)o2)nn1-c1c(Cl)cccc1Cl ZINC000036465015 563095280 /nfs/dbraw/zinc/09/52/80/563095280.db2.gz OQZGOBOZFTYYEP-UHFFFAOYSA-N 0 2 432.242 4.780 1 0 IJAFLN Cc1cc(C)c2c(c1C)O[C@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)CC2 ZINC000073314445 563172418 /nfs/dbraw/zinc/17/24/18/563172418.db2.gz RUAAPYPVRBOYLH-YKSBVNFPSA-N 0 2 425.550 4.669 1 0 IJAFLN CN(C)C(=O)Cn1c2cc(-c3nc(=O)o[nH]3)ccc2c(C2CCCCC2)c1-c1cccnc1 ZINC000028949685 563069403 /nfs/dbraw/zinc/06/94/03/563069403.db2.gz FUABIMCQCNQVHV-UHFFFAOYSA-N 0 2 445.523 4.595 1 0 IJAFLN Cc1oc(-c2ccc3ccccc3c2)nc1CCOc1ccc(C[C@H]2OC(=O)NC2=O)cc1 ZINC000029330868 563078068 /nfs/dbraw/zinc/07/80/68/563078068.db2.gz ORAKYKWVSZVLTJ-HSZRJFAPSA-N 0 2 442.471 4.602 1 0 IJAFLN NC(=O)c1cccc(Cn2ccc3cc(-c4cc(-c5ccccc5)cc(=O)n4O)ccc32)c1 ZINC000095562723 563182762 /nfs/dbraw/zinc/18/27/62/563182762.db2.gz ZTHCOUPARGEBHK-UHFFFAOYSA-N 0 2 435.483 4.522 1 0 IJAFLN CCCCc1oc2ccccc2c1COc1cccc(/C(C)=C/Cn2oc(=O)[nH]c2=O)c1 ZINC000013558172 562993504 /nfs/dbraw/zinc/99/35/04/562993504.db2.gz RRTCWSDHRZBKEL-GHRIWEEISA-N 0 2 434.492 4.901 1 0 IJAFLN Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2 ZINC000013813210 563009002 /nfs/dbraw/zinc/00/90/02/563009002.db2.gz BJWJSFCBOIUATF-DEOSSOPVSA-N 0 2 441.549 4.939 1 0 IJAFLN CCCCCCS(=O)(=O)c1ccc(O)c(C(=O)Nc2ccc(Br)cc2)c1 ZINC000026732728 563036044 /nfs/dbraw/zinc/03/60/44/563036044.db2.gz CQEAWKDWQAFRIR-UHFFFAOYSA-N 0 2 440.359 4.761 1 0 IJAFLN COc1ccc(COC[C@H](Cn2cc[nH+]c2)OCCCCCCC(C)(C)C(=O)[O-])cc1 ZINC000029485147 563081309 /nfs/dbraw/zinc/08/13/09/563081309.db2.gz FTDUSELGSKYTFQ-QFIPXVFZSA-N 0 2 432.561 4.555 1 0 IJAFLN Cc1nc(-c2ccccc2)sc1CCC(=O)c1ccc(C[C@H]2SC(=O)NC2=O)cc1 ZINC000029551597 563081963 /nfs/dbraw/zinc/08/19/63/563081963.db2.gz UUQLCIIIQFYTTB-HXUWFJFHSA-N 0 2 436.558 4.828 1 0 IJAFLN CC1(C)Oc2c3c(c(O)cc2O)-c2oc4c5c(cc(=O)c-4c(O)c2C[C@@H]31)OC(C)(C)C=C5 ZINC000013414433 291388224 /nfs/dbraw/zinc/38/82/24/291388224.db2.gz OCZFLOUWXXGBPC-LBPRGKRZSA-N 0 2 434.444 4.572 1 0 biogenic,in-vitro IJAFLN CCCc1[nH+]c2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000000586651 562918256 /nfs/dbraw/zinc/91/82/56/562918256.db2.gz WRGYXZZSOWWPCK-UHFFFAOYSA-N 0 2 438.491 4.582 1 0 IJAFLN CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1 ZINC000001534343 562922479 /nfs/dbraw/zinc/92/24/79/562922479.db2.gz IOQKVJURDVVOQT-UHFFFAOYSA-N 0 2 444.535 4.941 1 0 IJAFLN CC[C@@H](C)c1[nH+]cc(CCC(=O)[O-])n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000028569483 563058894 /nfs/dbraw/zinc/05/88/94/563058894.db2.gz LMISZOHBOVWDSZ-LLVKDONJSA-N 0 2 438.368 4.715 1 0 IJAFLN O=C1CC(c2ccncc2)=NN1[C@@H]1C[C@H](C(F)(F)F)Nc2c1cccc2C(F)(F)F ZINC000064277733 563152560 /nfs/dbraw/zinc/15/25/60/563152560.db2.gz BUFFIBMYZIZXSJ-HUUCEWRRSA-N 0 2 428.336 4.525 1 0 IJAFLN O=c1cc(-c2ccncc2)[nH]n1[C@@H]1C[C@H](C(F)(F)F)Nc2c1cccc2C(F)(F)F ZINC000064277733 563152562 /nfs/dbraw/zinc/15/25/62/563152562.db2.gz BUFFIBMYZIZXSJ-HUUCEWRRSA-N 0 2 428.336 4.525 1 0 IJAFLN CC(C)c1[nH+]cc(C[C@@H](C)C(=O)[O-])n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000028569440 563058944 /nfs/dbraw/zinc/05/89/44/563058944.db2.gz LMBSNDOGAQMVLU-LLVKDONJSA-N 0 2 438.368 4.571 1 0 IJAFLN Cc1oc(-c2ccc(C)cc2)nc1CCC(=O)c1ccc(C[C@H]2SC(=O)NC2=O)cc1 ZINC000029549458 563081850 /nfs/dbraw/zinc/08/18/50/563081850.db2.gz TZYFJVIQAJFCHT-OAQYLSRUSA-N 0 2 434.517 4.668 1 0 IJAFLN CCCCC/C=C/C/C=C/CCCCCCCC(=O)N[C@@H](C(=O)OCC)c1nn[nH]n1 ZINC000040975640 563115259 /nfs/dbraw/zinc/11/52/59/563115259.db2.gz QTBCHPLDJNXJMB-UOUUAMEJSA-N 0 2 433.597 4.734 1 0 IJAFLN O=c1[nH]c(=O)n(C/C=C/c2cc(OCc3ccc(Cl)c(Cl)c3)ccc2Cl)o1 ZINC000027092755 563039309 /nfs/dbraw/zinc/03/93/09/563039309.db2.gz SOPRFGZSFQDPIP-OWOJBTEDSA-N 0 2 427.671 4.795 1 0 IJAFLN COc1ccc(-c2[nH]c(S(=O)(=O)C(F)(F)C(F)F)nc2-c2ccc(F)cc2)cc1 ZINC000028218619 563051618 /nfs/dbraw/zinc/05/16/18/563051618.db2.gz DVOKJHLTWCSLHG-UHFFFAOYSA-N 0 2 432.370 4.523 1 0 IJAFLN COc1ccc(-c2nc(S(=O)(=O)C(F)(F)C(F)F)[nH]c2-c2ccc(F)cc2)cc1 ZINC000028218619 563051619 /nfs/dbraw/zinc/05/16/19/563051619.db2.gz DVOKJHLTWCSLHG-UHFFFAOYSA-N 0 2 432.370 4.523 1 0 IJAFLN CC(C)c1[nH+]cc(C[C@H](C)C(=O)[O-])n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000028569441 563058909 /nfs/dbraw/zinc/05/89/09/563058909.db2.gz LMBSNDOGAQMVLU-NSHDSACASA-N 0 2 438.368 4.571 1 0 IJAFLN Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC[C@H]2SC(=O)NC2=O)cc1 ZINC000029322829 563077924 /nfs/dbraw/zinc/07/79/24/563077924.db2.gz UBARMQCNVYLALU-OAQYLSRUSA-N 0 2 436.533 4.946 1 0 IJAFLN COc1cccc(Nc2c(C(=O)[O-])c[nH+]c3ccc(S(=O)(=O)c4ccccc4)cc32)c1 ZINC000040914439 563111168 /nfs/dbraw/zinc/11/11/68/563111168.db2.gz YBDDKVSOLLBGRM-UHFFFAOYSA-N 0 2 434.473 4.518 1 0 IJAFLN CC(C)(C)[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)ccc21 ZINC000043119383 563118644 /nfs/dbraw/zinc/11/86/44/563118644.db2.gz FGDKSWTXAWITSZ-LJQANCHMSA-N 0 2 431.891 4.663 1 0 IJAFLN CC(C)[C@@]1(c2cc(-c3ccccc3)c(-c3ccc4ccccc4c3)[nH]c2=O)OC(=O)NC1=O ZINC000071341863 563162672 /nfs/dbraw/zinc/16/26/72/563162672.db2.gz ZZGFQAOGVLQGFU-MHZLTWQESA-N 0 2 438.483 4.980 1 0 IJAFLN Cc1c[nH]nc1-c1cc(C)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1F ZINC000095581719 563187663 /nfs/dbraw/zinc/18/76/63/563187663.db2.gz XQFRCRSYDPGSLY-UHFFFAOYSA-N 0 2 444.513 4.882 1 0 IJAFLN Cc1c2c(c(C)c(O)c1C)[C@H](COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)C(C)(C)O2 ZINC000025964131 563027726 /nfs/dbraw/zinc/02/77/26/563027726.db2.gz LQLNCTJDKPCCRB-ZWKOTPCHSA-N 0 2 441.549 4.545 1 0 IJAFLN C=C1[NH+]=C(C)C(C(=O)[O-])[C@H](c2cccc(C(=O)OC)c2)C1C(=O)OC/C=C/c1ccccc1 ZINC000028568238 563058453 /nfs/dbraw/zinc/05/84/53/563058453.db2.gz KFRMNXBDRQMDJK-KJVRPFCHSA-N 0 2 447.487 4.890 1 0 IJAFLN COc1ccc(COC[C@@H](Cn2cc[nH+]c2)OCCCCCCC(C)(C)C(=O)[O-])cc1 ZINC000029485144 563081296 /nfs/dbraw/zinc/08/12/96/563081296.db2.gz FTDUSELGSKYTFQ-JOCHJYFZSA-N 0 2 432.561 4.555 1 0 IJAFLN Cc1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2F)c(-c2ccn(C)n2)c1 ZINC000095582632 563187975 /nfs/dbraw/zinc/18/79/75/563187975.db2.gz JXYVSEVRWSCEJQ-UHFFFAOYSA-N 0 2 444.513 4.584 1 0 IJAFLN CC[C@@H](C)c1[nH+]cc(/C=C/C(=O)[O-])n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000028569373 563058768 /nfs/dbraw/zinc/05/87/68/563058768.db2.gz MCCKMMXSGGAVBK-ANYFNZRUSA-N 0 2 436.352 4.796 1 0 IJAFLN COc1ccc(/C=C/Cc2ccccc2/C=C/C(=O)NS(=O)(=O)c2cccs2)cc1 ZINC000036349274 563093065 /nfs/dbraw/zinc/09/30/65/563093065.db2.gz FILFMHYETWZKSH-GLDNGRHFSA-N 0 2 439.558 4.531 1 0 IJAFLN CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1 ZINC000060142418 563146940 /nfs/dbraw/zinc/14/69/40/563146940.db2.gz VYSQNDNGDYLKMJ-UHFFFAOYSA-N 0 2 438.915 4.842 1 0 IJAFLN CCCCc1[nH+]cc(C=C2C(=O)NC(=O)N2CCC(C)C)n1Cc1ccc(C(=O)[O-])cc1 ZINC000013743405 563003586 /nfs/dbraw/zinc/00/35/86/563003586.db2.gz XDEYLPDDRSQZQP-DEDYPNTBSA-N 0 2 438.528 4.751 1 0 IJAFLN CC(C)c1[nH+]c2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000013832267 563011305 /nfs/dbraw/zinc/01/13/05/563011305.db2.gz LBJMADAJCCZGEB-UHFFFAOYSA-N 0 2 438.491 4.753 1 0 IJAFLN Cc1c2c(c(C)c(O)c1C)[C@@H](COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)C(C)(C)O2 ZINC000025964137 563027664 /nfs/dbraw/zinc/02/76/64/563027664.db2.gz LQLNCTJDKPCCRB-QZTJIDSGSA-N 0 2 441.549 4.545 1 0 IJAFLN Cc1oc(-c2ccccc2Cl)nc1CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1 ZINC000026577455 563033822 /nfs/dbraw/zinc/03/38/22/563033822.db2.gz YZHWNSNSZAELFP-LJQANCHMSA-N 0 2 442.924 4.819 1 0 IJAFLN O=C1CC(c2ccncc2)=NN1[C@@H]1C[C@@H](C(F)(F)F)Nc2c1cccc2C(F)(F)F ZINC000064277732 563152521 /nfs/dbraw/zinc/15/25/21/563152521.db2.gz BUFFIBMYZIZXSJ-CABCVRRESA-N 0 2 428.336 4.525 1 0 IJAFLN O=c1cc(-c2ccncc2)[nH]n1[C@@H]1C[C@@H](C(F)(F)F)Nc2c1cccc2C(F)(F)F ZINC000064277732 563152522 /nfs/dbraw/zinc/15/25/22/563152522.db2.gz BUFFIBMYZIZXSJ-CABCVRRESA-N 0 2 428.336 4.525 1 0 IJAFLN C=C1[NH+]=C(C)C(C(=O)[O-])[C@@H](c2cccc(Cl)c2)C1C(=O)OCC(=O)Nc1ccccc1 ZINC000028568616 563058536 /nfs/dbraw/zinc/05/85/36/563058536.db2.gz SBDOPWHJKWSKJA-DVSFFSCISA-N 0 2 440.883 4.682 1 0 IJAFLN O=C1c2ccccc2C(=O)N1CCOC(=S)Nc1c(Cl)cc(Cl)cc1Cl ZINC000045495045 563134368 /nfs/dbraw/zinc/13/43/68/563134368.db2.gz QSPHDJXQIHXANN-UHFFFAOYSA-N 0 2 429.712 4.656 1 0 IJAFLN COc1ccc(C(=O)c2coc3c2c(Br)c(O)cc3Br)cc1 ZINC000072175304 563165376 /nfs/dbraw/zinc/16/53/76/563165376.db2.gz LOHRMLKILGRBGI-UHFFFAOYSA-N 0 2 426.060 4.903 1 0 IJAFLN COc1c(O)c(C2(c3cc[nH]c3)CCCCC2)c2oc(-c3ccc(O)cc3)cc(O)c-2c1=O ZINC000103533390 291390680 /nfs/dbraw/zinc/39/06/80/291390680.db2.gz KYOUNPNIAMXQNV-UHFFFAOYSA-N 0 2 446.479 4.950 1 0 biogenic,in-vitro IJAFLN COc1c(O)c2c(O)cc(-c3ccc(O)cc3)oc-2c(C2(c3cc[nH]c3)CCCCC2)c1=O ZINC000103533390 291390681 /nfs/dbraw/zinc/39/06/81/291390681.db2.gz KYOUNPNIAMXQNV-UHFFFAOYSA-N 0 2 446.479 4.950 1 0 biogenic,in-vitro IJAFLN O=c1[nH]c(=O)n([C@H](CCc2ccc(OCc3cccc(Cl)c3)cc2)c2ccccc2)o1 ZINC000027100275 563039661 /nfs/dbraw/zinc/03/96/61/563039661.db2.gz SQQQJSRHKAOYLR-JOCHJYFZSA-N 0 2 436.895 4.997 1 0 IJAFLN CCOCCC1(Oc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)C(=O)NC(=O)NC1=O ZINC000028975593 563071427 /nfs/dbraw/zinc/07/14/27/563071427.db2.gz UJALFRAYPBNYQJ-UHFFFAOYSA-N 0 2 440.496 4.527 1 0 IJAFLN Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC[C@@H]2SC(=O)NC2=O)cc1 ZINC000029322824 563077890 /nfs/dbraw/zinc/07/78/90/563077890.db2.gz UBARMQCNVYLALU-NRFANRHFSA-N 0 2 436.533 4.946 1 0 IJAFLN O=S(=O)(Nc1ccccc1-c1c2c(ccc1O)OCO2)c1cc(Cl)ccc1Cl ZINC000042890753 563116128 /nfs/dbraw/zinc/11/61/28/563116128.db2.gz DFSPTCARFYVKKY-UHFFFAOYSA-N 0 2 438.288 4.896 1 0 IJAFLN O=C1c2ccccc2C(=O)N1CCOC(=S)Nc1ccc(Cl)c(Cl)c1Cl ZINC000045495012 563134309 /nfs/dbraw/zinc/13/43/09/563134309.db2.gz IQFLGCGMCBBTFM-UHFFFAOYSA-N 0 2 429.712 4.656 1 0 IJAFLN COc1cc(O)c2c3c1OC(C)(C)[C@H]3Cc1c(O)c3c(=O)cc4c(c-3oc1-2)C=CC(C)(C)O4 ZINC000013414448 571701528 /nfs/dbraw/zinc/70/15/28/571701528.db2.gz HKEMUQOOVFTSNA-ZDUSSCGKSA-N 0 2 448.471 4.875 1 0 endogenous,in-man IJAFLN O=C([O-])[C@@H](Cc1ccccc1)Cn1ccc2cc(OCCCNc3cccc[nH+]3)ccc21 ZINC000028471914 563055566 /nfs/dbraw/zinc/05/55/66/563055566.db2.gz ROJUDZJFSSRVQD-QFIPXVFZSA-N 0 2 429.520 4.861 1 0 IJAFLN Cc1nc(-c2ccccc2)c(CCC(=O)c2ccc(C[C@H]3SC(=O)NC3=O)cc2)s1 ZINC000029548602 563081839 /nfs/dbraw/zinc/08/18/39/563081839.db2.gz YADRJLUXCTWXGL-HXUWFJFHSA-N 0 2 436.558 4.828 1 0 IJAFLN Cc1oc(-c2cc3ccccc3o2)nc1COc1ccc(CCC[C@H]2OC(=O)NC2=O)cc1 ZINC000029323311 563077896 /nfs/dbraw/zinc/07/78/96/563077896.db2.gz BMPQBDULQQBXAI-OAQYLSRUSA-N 0 2 446.459 4.933 1 0 IJAFLN Cc1nc(-c2ccc3ccccc3c2)oc1CCOc1ccc(C[C@H]2OC(=O)NC2=O)cc1 ZINC000029337207 563078246 /nfs/dbraw/zinc/07/82/46/563078246.db2.gz XJJMHNLXBCDGOV-HSZRJFAPSA-N 0 2 442.471 4.602 1 0 IJAFLN Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1Cl ZINC000040827693 563107025 /nfs/dbraw/zinc/10/70/25/563107025.db2.gz SQESNHVWYPTRES-UHFFFAOYSA-N 0 2 438.987 4.715 1 0 IJAFLN O=C1CC(c2ccncc2)=NN1[C@H]1C[C@H](C(F)(F)F)Nc2c1cccc2C(F)(F)F ZINC000058520087 563143899 /nfs/dbraw/zinc/14/38/99/563143899.db2.gz BUFFIBMYZIZXSJ-LSDHHAIUSA-N 0 2 428.336 4.525 1 0 IJAFLN O=c1cc(-c2ccncc2)[nH]n1[C@H]1C[C@H](C(F)(F)F)Nc2c1cccc2C(F)(F)F ZINC000058520087 563143901 /nfs/dbraw/zinc/14/39/01/563143901.db2.gz BUFFIBMYZIZXSJ-LSDHHAIUSA-N 0 2 428.336 4.525 1 0 IJAFLN CC(C)[C@]1(c2cc(-c3ccccc3)c(-c3ccc4ccccc4c3)[nH]c2=O)OC(=O)NC1=O ZINC000071341864 563162620 /nfs/dbraw/zinc/16/26/20/563162620.db2.gz ZZGFQAOGVLQGFU-HHHXNRCGSA-N 0 2 438.483 4.980 1 0 IJAFLN Cc1cc(C)n(-c2ccc(Oc3ccc(S(=O)(=O)Nc4nccs4)c(F)c3)cc2)n1 ZINC000095581692 563187702 /nfs/dbraw/zinc/18/77/02/563187702.db2.gz JFSGYARQZJMCHK-UHFFFAOYSA-N 0 2 444.513 4.678 1 0 IJAFLN CC1(C)Oc2c3c(c(O)cc2O)-c2oc4c5c(cc(=O)c-4c(O)c2C[C@H]31)OC(C)(C)C=C5 ZINC000013414430 562985895 /nfs/dbraw/zinc/98/58/95/562985895.db2.gz OCZFLOUWXXGBPC-GFCCVEGCSA-N 0 2 434.444 4.572 1 0 IJAFLN O=C([O-])c1cccc2[nH+]c(C3CC3)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c21 ZINC000013832268 563011333 /nfs/dbraw/zinc/01/13/33/563011333.db2.gz MJXGDRUVFFBLMA-UHFFFAOYSA-N 0 2 436.475 4.507 1 0 IJAFLN CC(C)CCn1c2ccccc2[nH+]c1Cn1c2ccccc2n(CCCCCC(=O)[O-])c1=O ZINC000028570060 563059023 /nfs/dbraw/zinc/05/90/23/563059023.db2.gz QQJUPYVQKWDWRH-UHFFFAOYSA-N 0 2 448.567 4.892 1 0 IJAFLN CC(C)CCn1c2ccccc2[nH+]c1Cn1c2ccccc2n(CCCCC(=O)[O-])c1=O ZINC000028570146 563059032 /nfs/dbraw/zinc/05/90/32/563059032.db2.gz MBNDMNWIDJZURO-UHFFFAOYSA-N 0 2 434.540 4.502 1 0 IJAFLN COc1cc2[nH+]cn(C/C=C3\c4ccccc4COc4ccc(C(=O)[O-])cc43)c2c(OC)c1 ZINC000013727148 563001427 /nfs/dbraw/zinc/00/14/27/563001427.db2.gz ZIHLNOJDHHVVRG-AWQFTUOYSA-N 0 2 442.471 4.776 1 0 IJAFLN Cc1c(C)c2c(c(C)c1O)CC[C@](C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2 ZINC000013813207 563009028 /nfs/dbraw/zinc/00/90/28/563009028.db2.gz BJWJSFCBOIUATF-XMMPIXPASA-N 0 2 441.549 4.939 1 0 IJAFLN CCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1[nH+]cccc1C(=O)[O-] ZINC000013832832 563011589 /nfs/dbraw/zinc/01/15/89/563011589.db2.gz ZVAFXUKVSGFEAS-UHFFFAOYSA-N 0 2 442.523 4.824 1 0 IJAFLN Cc1oc(-c2cc3ccccc3o2)nc1COc1ccc(CCC[C@@H]2OC(=O)NC2=O)cc1 ZINC000029323305 563077932 /nfs/dbraw/zinc/07/79/32/563077932.db2.gz BMPQBDULQQBXAI-NRFANRHFSA-N 0 2 446.459 4.933 1 0 IJAFLN CC1(C)CCC[C@]2(C)Oc3c(O)ccc(-c4oc5cc(O)cc(=O)c-5c(O)c4O)c3C[C@H]12 ZINC000043061070 563117656 /nfs/dbraw/zinc/11/76/56/563117656.db2.gz RQGIPLQXOXXTRU-CJAUYULYSA-N 0 2 438.476 4.802 1 0 IJAFLN CC1(C)CCC[C@]2(C)Oc3c(O)ccc(-c4oc5cc(O)cc(O)c5c(=O)c4O)c3C[C@H]12 ZINC000043061070 563117658 /nfs/dbraw/zinc/11/76/58/563117658.db2.gz RQGIPLQXOXXTRU-CJAUYULYSA-N 0 2 438.476 4.802 1 0 IJAFLN C=C1[NH+]=C(C)C(C(=O)[O-])[C@H](c2cccc(Cl)c2)C1C(=O)OCC(=O)Nc1ccccc1 ZINC000049937078 563140739 /nfs/dbraw/zinc/14/07/39/563140739.db2.gz SBDOPWHJKWSKJA-ZEZKVYLTSA-N 0 2 440.883 4.682 1 0 IJAFLN CCS(=O)(=O)c1ccc(-c2ccc(-c3[nH]nc4c3Cc3cc(O)c(OC)cc3-4)cc2)cc1 ZINC000063539273 563152270 /nfs/dbraw/zinc/15/22/70/563152270.db2.gz QXEYVJSUGZZKCV-UHFFFAOYSA-N 0 2 446.528 4.823 1 0 IJAFLN CCS(=O)(=O)c1ccc(-c2ccc(-c3n[nH]c4c3Cc3cc(O)c(OC)cc3-4)cc2)cc1 ZINC000063539273 563152271 /nfs/dbraw/zinc/15/22/71/563152271.db2.gz QXEYVJSUGZZKCV-UHFFFAOYSA-N 0 2 446.528 4.823 1 0 IJAFLN O=C1CC(c2ccncc2)=NN1[C@H]1C[C@@H](C(F)(F)F)Nc2c1cccc2C(F)(F)F ZINC000064277731 563152603 /nfs/dbraw/zinc/15/26/03/563152603.db2.gz BUFFIBMYZIZXSJ-GJZGRUSLSA-N 0 2 428.336 4.525 1 0 IJAFLN O=c1cc(-c2ccncc2)[nH]n1[C@H]1C[C@@H](C(F)(F)F)Nc2c1cccc2C(F)(F)F ZINC000064277731 563152604 /nfs/dbraw/zinc/15/26/04/563152604.db2.gz BUFFIBMYZIZXSJ-GJZGRUSLSA-N 0 2 428.336 4.525 1 0 IJAFLN Cc1oc(-c2ccc(C)cc2)nc1CCC(=O)c1ccc(C[C@@H]2SC(=O)NC2=O)s1 ZINC000029485110 563081344 /nfs/dbraw/zinc/08/13/44/563081344.db2.gz XPNNEAZUFGWQQM-IBGZPJMESA-N 0 2 440.546 4.730 1 0 IJAFLN O=c1[nH]c(SCc2ccccc2)nc(Cc2ccccc2)c1I ZINC000049113544 563138587 /nfs/dbraw/zinc/13/85/87/563138587.db2.gz RAGFMIPWSHYRIN-UHFFFAOYSA-N 0 2 434.302 4.670 1 0 IJAFLN COc1c(O)c(C2(c3cc[nH]c3)CCCC2)c2oc(-c3ccc(O)cc3)cc(O)c-2c1=O ZINC000103533384 291390693 /nfs/dbraw/zinc/39/06/93/291390693.db2.gz IKZVYLHCMCCUTQ-UHFFFAOYSA-N 0 2 432.452 4.559 1 0 biogenic,in-vitro IJAFLN COc1c(O)c2c(O)cc(-c3ccc(O)cc3)oc-2c(C2(c3cc[nH]c3)CCCC2)c1=O ZINC000103533384 291390695 /nfs/dbraw/zinc/39/06/95/291390695.db2.gz IKZVYLHCMCCUTQ-UHFFFAOYSA-N 0 2 432.452 4.559 1 0 biogenic,in-vitro IJAFLN COc1cc(O)c2c3c1OC(C)(C)[C@@H]3Cc1c(O)c3c(=O)cc4c(c-3oc1-2)C=CC(C)(C)O4 ZINC000013414445 571701507 /nfs/dbraw/zinc/70/15/07/571701507.db2.gz HKEMUQOOVFTSNA-CYBMUJFWSA-N 0 2 448.471 4.875 1 0 endogenous,in-man IJAFLN O=C(Nc1ccccc1)c1cc(C(=O)c2cc(Cl)ccc2O)cn(-c2ccccc2)c1=O ZINC000003373710 562934998 /nfs/dbraw/zinc/93/49/98/562934998.db2.gz ZCRPFHMMWJJYAO-UHFFFAOYSA-N 0 2 444.874 4.680 1 0 IJAFLN Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCCC[C@H]2OC(=O)NC2=O)cc1 ZINC000029325171 563078011 /nfs/dbraw/zinc/07/80/11/563078011.db2.gz PPBMAXMVZPJXCV-JOCHJYFZSA-N 0 2 434.492 4.619 1 0 IJAFLN Cc1nc(-c2ccccc2)sc1CCC(=O)c1ccc(C[C@@H]2SC(=O)NC2=O)cc1 ZINC000029551594 563081915 /nfs/dbraw/zinc/08/19/15/563081915.db2.gz UUQLCIIIQFYTTB-FQEVSTJZSA-N 0 2 436.558 4.828 1 0 IJAFLN COc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccccc1-c1ccccc1 ZINC000095585305 563188824 /nfs/dbraw/zinc/18/88/24/563188824.db2.gz ZHQNMSODCATLPL-UHFFFAOYSA-N 0 2 439.518 4.807 1 0 IJAFLN CN1CCOc2cc(S(=O)(=O)Nc3sccc3-c3nc4ccccc4s3)ccc21 ZINC000043119979 563118736 /nfs/dbraw/zinc/11/87/36/563118736.db2.gz VZBTZXQDVRJHLP-UHFFFAOYSA-N 0 2 443.575 4.654 1 0 IJAFLN Cc1cc(C)c2c(c1C)O[C@](C)(COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)CC2 ZINC000073314451 563172436 /nfs/dbraw/zinc/17/24/36/563172436.db2.gz RUAAPYPVRBOYLH-RDPSFJRHSA-N 0 2 425.550 4.669 1 0 IJAFLN Cc1cc(C)n(-c2ccc(Oc3ccc(S(=O)(=O)Nc4nccs4)cc3F)cc2)n1 ZINC000095584734 563188610 /nfs/dbraw/zinc/18/86/10/563188610.db2.gz DGSMRTLODGMPOA-UHFFFAOYSA-N 0 2 444.513 4.678 1 0 IJAFLN COc1cc2[nH+]cn(C/C=C3\c4ccccc4COc4ccc(C(=O)[O-])cc43)c2cc1OC ZINC000013727145 563001380 /nfs/dbraw/zinc/00/13/80/563001380.db2.gz AQHXDXCTRAORGC-DJKKODMXSA-N 0 2 442.471 4.776 1 0 IJAFLN Cc1ccc(SC2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)C2)cc1 ZINC000028819214 563065148 /nfs/dbraw/zinc/06/51/48/563065148.db2.gz KRPYVDXRQQATLO-UHFFFAOYSA-N 0 2 442.487 4.602 1 0 IJAFLN O=C([O-])c1cccc([N@@H+]2CCC[C@H](CNC(=O)c3ccc(Oc4ccc(F)cc4)cc3)C2)c1 ZINC000073222797 563170773 /nfs/dbraw/zinc/17/07/73/563170773.db2.gz TXLZXEQBTCTHSW-GOSISDBHSA-N 0 2 448.494 4.963 1 0 IJAFLN O=C([O-])c1cccc([N@H+]2CCC[C@H](CNC(=O)c3ccc(Oc4ccc(F)cc4)cc3)C2)c1 ZINC000073222797 563170774 /nfs/dbraw/zinc/17/07/74/563170774.db2.gz TXLZXEQBTCTHSW-GOSISDBHSA-N 0 2 448.494 4.963 1 0 IJAFLN Cc1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2F)c(-c2ccnn2C)c1 ZINC000095581711 563187686 /nfs/dbraw/zinc/18/76/86/563187686.db2.gz TZDSNPWMACDHNP-UHFFFAOYSA-N 0 2 444.513 4.584 1 0 IJAFLN O=S(=O)(Nc1nccs1)c1ccc(Oc2ccccc2-c2ccccn2)c(F)c1 ZINC000095582093 563187750 /nfs/dbraw/zinc/18/77/50/563187750.db2.gz PCUIBLKLWYQMJW-UHFFFAOYSA-N 0 2 427.482 4.937 1 0 IJAFLN CC[C@H](C)c1[nH+]cc(CCC(=O)[O-])n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000028569484 563058929 /nfs/dbraw/zinc/05/89/29/563058929.db2.gz LMISZOHBOVWDSZ-NSHDSACASA-N 0 2 438.368 4.715 1 0 IJAFLN Cc1ccc2c(c1)C(=O)N(CCOC(=S)Nc1ccc(Cl)c(C(F)(F)F)c1)C2=O ZINC000040913853 563111192 /nfs/dbraw/zinc/11/11/92/563111192.db2.gz IVCXEZIDRPZDSN-UHFFFAOYSA-N 0 2 442.846 4.677 1 0 IJAFLN CSc1[nH]nc(NC(=O)c2ccc(Cl)cc2)c1S(=O)(=O)c1ccc(Cl)cc1 ZINC000001037455 562920080 /nfs/dbraw/zinc/92/00/80/562920080.db2.gz OOEJKNSQVFIOEF-UHFFFAOYSA-N 0 2 442.349 4.524 1 0 IJAFLN CSc1n[nH]c(NC(=O)c2ccc(Cl)cc2)c1S(=O)(=O)c1ccc(Cl)cc1 ZINC000001037455 562920082 /nfs/dbraw/zinc/92/00/82/562920082.db2.gz OOEJKNSQVFIOEF-UHFFFAOYSA-N 0 2 442.349 4.524 1 0 IJAFLN CCc1ccc(-c2ccsc2S(=O)(=O)Nc2onc(C)c2Br)cc1 ZINC000026578912 563034128 /nfs/dbraw/zinc/03/41/28/563034128.db2.gz MDEAKQNDFNTWOV-UHFFFAOYSA-N 0 2 427.345 4.837 1 0 IJAFLN COc1ccc(CN2CCO[C@]3(C2)CC(C)(C)Oc2ccc(Br)cc23)cc1 ZINC000040379650 563099547 /nfs/dbraw/zinc/09/95/47/563099547.db2.gz CAUAOHQATUUXHP-QFIPXVFZSA-N 0 2 432.358 4.747 1 0 IJAFLN Cc1nn(-c2ccc(Cn3cc(C(=O)O)c(=O)c4c(F)cccc43)cc2)c2ccccc12 ZINC000045374552 563133626 /nfs/dbraw/zinc/13/36/26/563133626.db2.gz DAOXPFFBTLHWDG-UHFFFAOYSA-N 0 2 427.435 4.534 1 0 IJAFLN Cc1cc(C)cc(-c2cc(NCc3c[nH+]c[nH]3)ccc2C(=O)N[C@@H](CC(C)C)C(=O)[O-])c1 ZINC000013796734 563007496 /nfs/dbraw/zinc/00/74/96/563007496.db2.gz SUTIPWLBYIUOBW-QHCPKHFHSA-N 0 2 434.540 4.535 1 0 IJAFLN Cc1cc(C)cc(-c2cc(NCc3c[nH]c[nH+]3)ccc2C(=O)N[C@@H](CC(C)C)C(=O)[O-])c1 ZINC000013796734 563007498 /nfs/dbraw/zinc/00/74/98/563007498.db2.gz SUTIPWLBYIUOBW-QHCPKHFHSA-N 0 2 434.540 4.535 1 0 IJAFLN CC[C@H](C)c1[nH+]cc(/C=C/C(=O)[O-])n1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000028569374 563058790 /nfs/dbraw/zinc/05/87/90/563058790.db2.gz MCCKMMXSGGAVBK-FBOQAHMBSA-N 0 2 436.352 4.796 1 0 IJAFLN COc1ccc(C(=O)Nc2c(=O)cc(O)c3c(O)cc(-c4ccccc4Cl)oc2-3)cc1 ZINC000028639857 563060041 /nfs/dbraw/zinc/06/00/41/563060041.db2.gz HDOFRSOUPSLNLW-UHFFFAOYSA-N 0 2 437.835 4.786 1 0 IJAFLN Cc1nc(-c2ccccc2)c(CCC(=O)c2ccc(C[C@@H]3SC(=O)NC3=O)cc2)s1 ZINC000029548599 563081871 /nfs/dbraw/zinc/08/18/71/563081871.db2.gz YADRJLUXCTWXGL-FQEVSTJZSA-N 0 2 436.558 4.828 1 0 IJAFLN Cc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(C)c(Cl)c3)cc2)no1 ZINC000040421181 563102246 /nfs/dbraw/zinc/10/22/46/563102246.db2.gz SQSQXNWXVOPLPB-UHFFFAOYSA-N 0 2 436.946 4.555 1 0 IJAFLN O=c1c(-c2ccc(O)cc2)coc2cc(OCCCn3cnc4ccccc43)cc(O)c12 ZINC000040976636 563115366 /nfs/dbraw/zinc/11/53/66/563115366.db2.gz NYPWWBWZRWTAHP-UHFFFAOYSA-N 0 2 428.444 4.690 1 0 IJAFLN C[C@@H]1Oc2cc(=O)c3c(O)c(O)c(-c4cc(O)c5c(c4)C=CC(C)(C)O5)oc-3c2C1(C)C ZINC000013380012 291392485 /nfs/dbraw/zinc/39/24/85/291392485.db2.gz WYEJSRSJEMZHNA-NSHDSACASA-N 0 2 436.460 4.820 1 0 biogenic,in-vitro IJAFLN C[C@H]1Oc2cc(=O)c3c(O)c(O)c(-c4cc(O)c5c(c4)C=CC(C)(C)O5)oc-3c2C1(C)C ZINC000013380011 562985888 /nfs/dbraw/zinc/98/58/88/562985888.db2.gz WYEJSRSJEMZHNA-LLVKDONJSA-N 0 2 436.460 4.820 1 0 IJAFLN C/C(=C\C[C@@H]1OC(=O)NC1=O)c1cccc(OCCc2nc(-c3ccccc3)oc2C)c1 ZINC000013558113 562993554 /nfs/dbraw/zinc/99/35/54/562993554.db2.gz UVWOLJAZRBAHMZ-GSTVHYHFSA-N 0 2 432.476 4.700 1 0 IJAFLN Cc1c2c(c(C)c(O)c1C)[C@@H](COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)C(C)(C)O2 ZINC000025964125 563027698 /nfs/dbraw/zinc/02/76/98/563027698.db2.gz LQLNCTJDKPCCRB-MSOLQXFVSA-N 0 2 441.549 4.545 1 0 IJAFLN Cc1nc(-c2ccc3ccccc3c2)oc1CCOc1ccc(C[C@@H]2OC(=O)NC2=O)cc1 ZINC000029337203 563078281 /nfs/dbraw/zinc/07/82/81/563078281.db2.gz XJJMHNLXBCDGOV-QHCPKHFHSA-N 0 2 442.471 4.602 1 0 IJAFLN CC(C)C(=O)N(Cc1ccccc1)c1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1 ZINC000036184781 563091779 /nfs/dbraw/zinc/09/17/79/563091779.db2.gz LTNXSYWDKYQMPD-UHFFFAOYSA-N 0 2 426.382 4.645 1 0 IJAFLN O=C(O)c1cn(Cc2ccccc2)c2ccc(Cc3cccc(Cl)c3F)c(O)c2c1=O ZINC000072113138 563163526 /nfs/dbraw/zinc/16/35/26/563163526.db2.gz JLVKOOVTKAUSQO-UHFFFAOYSA-N 0 2 437.854 4.837 1 0 IJAFLN O=c1[nH]c(=O)n([C@@H](CCc2ccc(OCc3cccc(Cl)c3)cc2)c2ccccc2)o1 ZINC000027100269 563039666 /nfs/dbraw/zinc/03/96/66/563039666.db2.gz SQQQJSRHKAOYLR-QFIPXVFZSA-N 0 2 436.895 4.997 1 0 IJAFLN Cc1oc(-c2ccc(C)cc2)nc1CCC(=O)c1ccc(C[C@@H]2SC(=O)NC2=O)cc1 ZINC000029549456 563081874 /nfs/dbraw/zinc/08/18/74/563081874.db2.gz TZYFJVIQAJFCHT-NRFANRHFSA-N 0 2 434.517 4.668 1 0 IJAFLN O=S(=O)(Nc1cscn1)c1ccc(Oc2ccc(Cl)cc2-c2cn[nH]c2)cc1 ZINC000095585776 563189040 /nfs/dbraw/zinc/18/90/40/563189040.db2.gz KIPCITDTISFONH-UHFFFAOYSA-N 0 2 432.914 4.780 1 0 IJAFLN Cc1oc(-c2ccccc2Cl)nc1CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1 ZINC000026577454 563033828 /nfs/dbraw/zinc/03/38/28/563033828.db2.gz YZHWNSNSZAELFP-IBGZPJMESA-N 0 2 442.924 4.819 1 0 IJAFLN COc1ccc(CN2CCO[C@@]3(C2)CC(C)(C)Oc2ccc(Br)cc23)cc1 ZINC000040379649 563099455 /nfs/dbraw/zinc/09/94/55/563099455.db2.gz CAUAOHQATUUXHP-JOCHJYFZSA-N 0 2 432.358 4.747 1 0 IJAFLN Cc1cc(C)c2c(c1C)O[C@@](C)(COc1ccc(C[C@@H]3SC(=O)NC3=O)cc1)CC2 ZINC000073314447 563172413 /nfs/dbraw/zinc/17/24/13/563172413.db2.gz RUAAPYPVRBOYLH-GBXCKJPGSA-N 0 2 425.550 4.669 1 0 IJAFLN O=C([O-])[C@H](Cc1ccccc1)Cn1ccc2cc(OCCCNc3cccc[nH+]3)ccc21 ZINC000028471918 563055562 /nfs/dbraw/zinc/05/55/62/563055562.db2.gz ROJUDZJFSSRVQD-JOCHJYFZSA-N 0 2 429.520 4.861 1 0 IJAFLN O=S(=O)(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1cccc(C(F)(F)F)c1 ZINC000034642770 563086803 /nfs/dbraw/zinc/08/68/03/563086803.db2.gz WZZYXUYUVWTSOI-UHFFFAOYSA-N 0 2 442.528 5.431 1 0 IJAFLN CCCCC/C=C/C/C=C/CCCCCCCC(=O)N[C@H](C(=O)OCC)c1nn[nH]n1 ZINC000040975638 563115318 /nfs/dbraw/zinc/11/53/18/563115318.db2.gz QTBCHPLDJNXJMB-KVMKLMJESA-N 0 2 433.597 4.734 1 0 IJAFLN CC(C)Cc1cc(-c2oc3cc(O)cc(=O)c-3c(O)c2O)cc(Cc2cccc(O)c2)c1O ZINC000085569438 291388226 /nfs/dbraw/zinc/38/82/26/291388226.db2.gz SLJTVGNRTQPOTK-UHFFFAOYSA-N 0 2 448.471 4.777 1 0 biogenic,in-vitro IJAFLN CC(C)Cc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc(Cc2cccc(O)c2)c1O ZINC000085569438 291388227 /nfs/dbraw/zinc/38/82/27/291388227.db2.gz SLJTVGNRTQPOTK-UHFFFAOYSA-N 0 2 448.471 4.777 1 0 biogenic,in-vitro IJAFLN Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC=C(c4ccccc4)CC3)c(C(F)(F)F)c21 ZINC000001490433 132245994 /nfs/dbraw/zinc/24/59/94/132245994.db2.gz GHZFXWDADDDDKE-UHFFFAOYSA-N 0 2 446.400 4.688 1 0 IJAFLN Nc1c(Br)cc(Br)cc1C(=O)Nc1ccc(Br)cc1 ZINC000040379551 563099452 /nfs/dbraw/zinc/09/94/52/563099452.db2.gz WCLXXFQYBHILCS-UHFFFAOYSA-N 0 2 448.940 4.809 1 0 IJAFLN C/C(=C\C[C@H]1OC(=O)NC1=O)c1cccc(OCCc2nc(-c3ccccc3)oc2C)c1 ZINC000013558114 562993526 /nfs/dbraw/zinc/99/35/26/562993526.db2.gz UVWOLJAZRBAHMZ-UPMCQBDUSA-N 0 2 432.476 4.700 1 0 IJAFLN Cc1noc(NS(=O)(=O)c2sccc2-c2ccc(C)cc2C)c1Br ZINC000026579102 563034135 /nfs/dbraw/zinc/03/41/35/563034135.db2.gz RAYIQSXQPBGDMP-UHFFFAOYSA-N 0 2 427.345 4.892 1 0 IJAFLN COc1ccc(C/C=C/c2ccccc2/C=C/C(=O)NS(=O)(=O)c2cccs2)cc1 ZINC000036349277 563093078 /nfs/dbraw/zinc/09/30/78/563093078.db2.gz FOWNATDGGRVFPX-QUUIIRRUSA-N 0 2 439.558 4.531 1 0 IJAFLN Nc1ccc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)[O-])c[nH+]1 ZINC000045340108 563131953 /nfs/dbraw/zinc/13/19/53/563131953.db2.gz BXTPYMOEOBNFOK-UHFFFAOYSA-N 0 2 437.471 4.873 1 0 IJAFLN O=C(O)c1cn(Cc2ccc(-n3cnc(-c4ccccc4)c3)cc2)c2cccc(F)c2c1=O ZINC000045373669 563133543 /nfs/dbraw/zinc/13/35/43/563133543.db2.gz GZTBTVOKHNCDLW-UHFFFAOYSA-N 0 2 439.446 4.740 1 0 IJAFLN CC(C)Nc1c(F)cc2c(=O)c(C(=O)O)cn(Cc3ccc(C(F)(F)F)cc3)c2c1F ZINC000071330074 563162449 /nfs/dbraw/zinc/16/24/49/563162449.db2.gz FNVJEDJLOPVXQW-UHFFFAOYSA-N 0 2 440.368 4.865 1 0 IJAFLN COc1ccc(C(=O)c2coc3c2cc(O)c(Br)c3Br)cc1 ZINC000072176311 563165574 /nfs/dbraw/zinc/16/55/74/563165574.db2.gz VKOLAPQJYGBPIP-UHFFFAOYSA-N 0 2 426.060 4.903 1 0 IJAFLN O=C([O-])c1cccc([N@@H+]2CCC[C@@H](CNC(=O)c3ccc(Oc4ccc(F)cc4)cc3)C2)c1 ZINC000073222799 563170749 /nfs/dbraw/zinc/17/07/49/563170749.db2.gz TXLZXEQBTCTHSW-SFHVURJKSA-N 0 2 448.494 4.963 1 0 IJAFLN O=C([O-])c1cccc([N@H+]2CCC[C@@H](CNC(=O)c3ccc(Oc4ccc(F)cc4)cc3)C2)c1 ZINC000073222799 563170750 /nfs/dbraw/zinc/17/07/50/563170750.db2.gz TXLZXEQBTCTHSW-SFHVURJKSA-N 0 2 448.494 4.963 1 0 IJAFLN O=C(/C=C/c1ccccc1OCc1ccc2ccccc2c1)NS(=O)(=O)c1cccs1 ZINC000095564175 563183104 /nfs/dbraw/zinc/18/31/04/563183104.db2.gz SVHUPQZCWNQSPJ-BUHFOSPRSA-N 0 2 449.553 4.999 1 0 IJAFLN CC(C)CCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1[nH+]cccc1C(=O)[O-] ZINC000013832831 563011554 /nfs/dbraw/zinc/01/15/54/563011554.db2.gz VSGQTNYUIDMLBQ-UHFFFAOYSA-N 0 2 442.523 4.680 1 0 IJAFLN Cc1cc(C)c2c(c1C)O[C@@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)CC2 ZINC000073314443 563172351 /nfs/dbraw/zinc/17/23/51/563172351.db2.gz RUAAPYPVRBOYLH-HYBUGGRVSA-N 0 2 425.550 4.669 1 0 IJAFLN O=C1C=C(c2ccc(O)cc2)/C(=C/c2cc(Br)c(O)c(Br)c2)O1 ZINC000014688743 563014848 /nfs/dbraw/zinc/01/48/48/563014848.db2.gz PRKUARCLWYBVAL-CHHVJCJISA-N 0 2 438.071 4.604 1 0 IJAFLN C=C1[NH+]=C(C)C(C(=O)[O-])[C@@H](c2cccc(C(=O)OC)c2)C1C(=O)OC/C=C/c1ccccc1 ZINC000028568237 563058414 /nfs/dbraw/zinc/05/84/14/563058414.db2.gz KFRMNXBDRQMDJK-SIJLLBEZSA-N 0 2 447.487 4.890 1 0 IJAFLN Cc1oc(-c2ccc3ccccc3c2)nc1CCOc1ccc(C[C@@H]2OC(=O)NC2=O)cc1 ZINC000029330862 563078070 /nfs/dbraw/zinc/07/80/70/563078070.db2.gz ORAKYKWVSZVLTJ-QHCPKHFHSA-N 0 2 442.471 4.602 1 0 IJAFLN Cc1oc(-c2ccccc2)nc1COc1ccc(CCCCC[C@@H]2OC(=O)NC2=O)cc1 ZINC000013905529 563013967 /nfs/dbraw/zinc/01/39/67/563013967.db2.gz LDNQTQSVQJIVPS-QFIPXVFZSA-N 0 2 434.492 4.967 1 0 IJAFLN Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCCC[C@@H]2OC(=O)NC2=O)cc1 ZINC000029325164 563078030 /nfs/dbraw/zinc/07/80/30/563078030.db2.gz PPBMAXMVZPJXCV-QFIPXVFZSA-N 0 2 434.492 4.619 1 0 IJAFLN CCCCN(C(=O)c1ccccc1)c1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1 ZINC000036184799 563091781 /nfs/dbraw/zinc/09/17/81/563091781.db2.gz MZRGNEXRELINSV-UHFFFAOYSA-N 0 2 426.382 4.902 1 0 IJAFLN COc1c(C)cc(C(=O)Nc2cc(Br)c(O)c(Br)c2)cc1C ZINC000040972904 563114941 /nfs/dbraw/zinc/11/49/41/563114941.db2.gz CPMQCKNSDNXZKA-UHFFFAOYSA-N 0 2 429.108 4.795 1 0 IJAFLN Cc1nc(C)c(S(=O)(=O)Nc2ccc3[nH]nc(-c4cc5ccc(C)cc5[nH]4)c3c2)s1 ZINC000066076329 563157544 /nfs/dbraw/zinc/15/75/44/563157544.db2.gz UKDSTGXCKQSPPU-UHFFFAOYSA-N 0 2 437.550 4.894 1 0 IJAFLN