smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Oc1cc(-c2nc3ccccc3c(Cc3ccc4n[nH]cc4c3)n2)cc(O)c1O ZINC000058576395 205176696 /nfs/dbraw/zinc/17/66/96/205176696.db2.gz PRIYYIWBOXUINQ-UHFFFAOYSA-N 0 0 384.395 3.881 1 10 GHCFRN NC(=S)N=NC1C(=O)Nc2c1cc(Br)cc2Br ZINC000084921221 205401060 /nfs/dbraw/zinc/40/10/60/205401060.db2.gz FWZLGEMXULQBBJ-PFONDFGASA-N 0 0 378.049 3.726 1 10 GHCFRN CCOC(=O)n1c2ccccc2c2c1[C@@H]1N(C)c3ccccc3C(=O)N1CC2 ZINC000064453484 136156750 /nfs/dbraw/zinc/15/67/50/136156750.db2.gz YXJIFDAMYGQWTQ-HXUWFJFHSA-N 0 0 375.428 3.793 1 10 GHCFRN CC(=O)[C@H](c1ccc(C(F)(F)F)cc1)[C@H]1C(=O)C(O)=C1NCCC(C)(C)C ZINC000028474416 204876126 /nfs/dbraw/zinc/87/61/26/204876126.db2.gz FZQOPLSSCRAOQW-BZUAXINKSA-N 0 0 383.410 3.540 1 10 GHCFRN C[C@@H]1CCC[N@H+](Cc2c([O-])cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)C1 ZINC000072124906 205307078 /nfs/dbraw/zinc/30/70/78/205307078.db2.gz WISJEXBAGFPBGB-CYBMUJFWSA-N 0 0 381.428 3.809 1 10 GHCFRN COc1cc(C(=O)Nc2ccc(-c3ccccc3)cc2[N+](=O)[O-])cc(O)c1O ZINC000082155889 205389206 /nfs/dbraw/zinc/38/92/06/205389206.db2.gz PIVJZCDNMOOBCC-UHFFFAOYSA-N 0 0 380.356 3.934 1 10 GHCFRN CN1c2ccccc2C(=O)N2CCc3c4cc(OC(=O)C5CC5)ccc4[nH]c3[C@@H]12 ZINC000095555941 136182028 /nfs/dbraw/zinc/18/20/28/136182028.db2.gz MBJLMDSRRUKJFM-NRFANRHFSA-N 0 0 387.439 3.630 1 10 GHCFRN C[C@@H]1CCCC[N@@H+]1Cc1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000072142522 205309579 /nfs/dbraw/zinc/30/95/79/205309579.db2.gz RXMXCZDBFKUQIM-CYBMUJFWSA-N 0 0 381.428 3.951 1 10 GHCFRN CN1c2ccc(NC(=O)C3CC3)cc2C(=O)N2CCc3c4ccccc4[nH]c3[C@H]12 ZINC000095555511 136181810 /nfs/dbraw/zinc/18/18/10/136181810.db2.gz SMWUENDTNWCHQS-JOCHJYFZSA-N 0 0 386.455 3.663 1 10 GHCFRN C[C@H]1CCCC[N@@H+]1Cc1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000072142523 205307997 /nfs/dbraw/zinc/30/79/97/205307997.db2.gz RXMXCZDBFKUQIM-ZDUSSCGKSA-N 0 0 381.428 3.951 1 10 GHCFRN CCNC(=O)Oc1ccc2c(c1)CN1CCc3c4ccccc4[nH]c3[C@H]1N2C ZINC000169341050 136197130 /nfs/dbraw/zinc/19/71/30/136197130.db2.gz DYFMOUXCERYGJQ-NRFANRHFSA-N 0 0 376.460 3.783 1 10 GHCFRN COc1c(=O)c2c(O)cc([O-])cc2oc1-c1cc(O)c(O)c(CC=C(C)C)c1 ZINC000005430825 291132422 /nfs/dbraw/zinc/13/24/22/291132422.db2.gz VCKYLOIMXUHPDA-UHFFFAOYSA-N 0 0 384.384 3.800 1 10 endogenous,in-man GHCFRN O=c1c2cc(O)c(O)cc2oc2cc(O)cc(OCc3cccc([N+](=O)[O-])c3)c12 ZINC000072176279 205317708 /nfs/dbraw/zinc/31/77/08/205317708.db2.gz URNDPXQSAZWIFU-UHFFFAOYSA-N 0 0 395.323 3.550 1 10 GHCFRN CN(C)c1ccc(/C=C2/N=C(c3ccccc3)N(Cc3ccncc3)C2=O)cc1 ZINC000084636010 205397551 /nfs/dbraw/zinc/39/75/51/205397551.db2.gz NMCDGVZQMTUVND-CJLVFECKSA-N 0 0 382.467 3.978 1 10 GHCFRN NS(=O)(=O)c1ccc(NNC2=c3cc(Br)ccc3=NC2=O)cc1 ZINC000102691547 205634544 /nfs/dbraw/zinc/63/45/44/205634544.db2.gz IWDDMLCHUYBHHD-HNENSFHCSA-N 0 0 395.238 3.699 1 10 GHCFRN COC1=C(c2ccccc2)C(=O)O/C1=C\c1ccc(N2CCOCC2)c(F)c1 ZINC000095593356 136182456 /nfs/dbraw/zinc/18/24/56/136182456.db2.gz TWGMVWDVIXEDMI-RGEXLXHISA-N 0 0 381.403 3.618 1 10 GHCFRN O=C1Nc2ccccc2/C1=C1/c2ccccc2N(CCc2ccc(O)cc2)C1=O ZINC000045339960 205095639 /nfs/dbraw/zinc/09/56/39/205095639.db2.gz AEZRPMYBTDVFLM-QURGRASLSA-N 0 0 382.419 3.844 1 10 GHCFRN CCn1cc(C(=O)NCc2ccc(N)cc2)c(=O)c2cc(C(F)(F)F)ccc21 ZINC000043070566 205081519 /nfs/dbraw/zinc/08/15/19/205081519.db2.gz MUXKPUPPRLULDH-UHFFFAOYSA-N 0 0 389.377 3.552 1 10 GHCFRN CO[C@@]12C=C(c3ccc(OC(C)=O)c4ncccc34)[C@H]1C(=O)c1ccccc1C2=O ZINC000096934668 205578309 /nfs/dbraw/zinc/57/83/09/205578309.db2.gz CHQCQBRXPSDFPY-RDPSFJRHSA-N 0 0 399.402 3.638 1 10 GHCFRN C[C@@H]1c2cc(O)c(O)cc2CCN1C(=S)NCCc1ccc(Cl)cc1 ZINC000029132363 204888089 /nfs/dbraw/zinc/88/80/89/204888089.db2.gz DFEBPROLZMYISD-GFCCVEGCSA-N 0 0 376.909 3.788 1 10 GHCFRN COc1cc(NC(=O)c2ccc(-c3ccccc3)cc2[N+](=O)[O-])cc(O)c1O ZINC000073198291 205354767 /nfs/dbraw/zinc/35/47/67/205354767.db2.gz FZYCTQILRVYTSB-UHFFFAOYSA-N 0 0 380.356 3.934 1 10 GHCFRN CCCCn1c2ccc(N)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 ZINC000036338914 205010860 /nfs/dbraw/zinc/01/08/60/205010860.db2.gz AVNRZNGWBOZNHC-UHFFFAOYSA-N 0 0 399.498 3.919 1 10 GHCFRN CCCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCC)ccc1C2=O ZINC000040933989 205076147 /nfs/dbraw/zinc/07/61/47/205076147.db2.gz WKZCLVUWGOTILL-UHFFFAOYSA-N 0 0 378.428 3.939 1 10 in-vivo GHCFRN C[C@@H]1CCCC[N@@H+]1Cc1c([O-])cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc12 ZINC000072125049 205306184 /nfs/dbraw/zinc/30/61/84/205306184.db2.gz PVVBIHNULAVJNX-GFCCVEGCSA-N 0 0 397.427 3.657 1 10 GHCFRN CN(C)c1ccc(/C=C2\C(=O)Nc3ccc(I)cc32)cc1 ZINC000072142717 205309326 /nfs/dbraw/zinc/30/93/26/205309326.db2.gz UKQFLSBOEQVNAM-DHDCSXOGSA-N 0 0 390.224 3.850 1 10 GHCFRN CCCn1c2ccc(N)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 ZINC000036338926 205010993 /nfs/dbraw/zinc/01/09/93/205010993.db2.gz LHRVQMLHEAXHIL-UHFFFAOYSA-N 0 0 385.471 3.529 1 10 GHCFRN Cc1nc2cc(NCc3ccc(N)cc3)ccc2n1S(=O)(=O)c1ccccc1 ZINC000049808605 205129498 /nfs/dbraw/zinc/12/94/98/205129498.db2.gz OVHUUBAFLYACLC-UHFFFAOYSA-N 0 0 392.484 3.776 1 10 GHCFRN O=C(NC1CCCCC1)N1Cc2cnnn2-c2ccc(N3CCCCC3)cc2C1 ZINC000072139795 205308882 /nfs/dbraw/zinc/30/88/82/205308882.db2.gz ZHEFMURXBVNGGJ-UHFFFAOYSA-N 0 0 394.523 3.616 3 10 GHCFRN CCC1(CC)C(=O)N(C(=O)c2ccc(C)cc2)N(C(=O)c2ccc(C)cc2)C1=O ZINC000001648836 203915716 /nfs/dbraw/zinc/91/57/16/203915716.db2.gz OOYYZTRKMMSLOT-UHFFFAOYSA-N 0 0 392.455 3.676 1 10 GHCFRN C[C@@H]1Cc2cc(O)c(O)cc2CN1C(=S)NCCc1ccc(Cl)cc1 ZINC000029132190 204888653 /nfs/dbraw/zinc/88/86/53/204888653.db2.gz JTBJYUMQQUOIOG-GFCCVEGCSA-N 0 0 376.909 3.615 1 10 GHCFRN CCC(=O)N[C@@H](c1ccco1)c1cc(Br)c2cccnc2c1O ZINC000036380875 205015067 /nfs/dbraw/zinc/01/50/67/205015067.db2.gz FSKZSCFSPFWKPI-OAHLLOKOSA-N 0 0 375.222 3.912 3 10 GHCFRN Oc1cc(-c2nc3ccccc3c(Nc3ccc4c(c3)OCO4)n2)cc(O)c1O ZINC000058592729 205177284 /nfs/dbraw/zinc/17/72/84/205177284.db2.gz FRGHPEOJNITKLR-UHFFFAOYSA-N 0 0 389.367 3.886 1 10 GHCFRN CN(C)c1ccc2cccc(O[C@H]3CCN(c4ccc5c(c4)OCO5)C3)c2n1 ZINC000028384100 207340515 /nfs/dbraw/zinc/34/05/15/207340515.db2.gz HXNOTTLXXWTHSE-KRWDZBQOSA-N 0 0 377.444 3.687 1 10 GHCFRN CC(=O)Oc1cccc2c1C(=O)c1c(ccc(CC(C)C)c1OC(C)=O)C2=O ZINC000029390108 207359752 /nfs/dbraw/zinc/35/97/52/207359752.db2.gz LWTLCXOFDKZZIK-UHFFFAOYSA-N 0 0 380.396 3.511 1 10 GHCFRN OCC[NH+]1CCN(C/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1 ZINC000029488794 207363547 /nfs/dbraw/zinc/36/35/47/207363547.db2.gz NSDIQFRKBPQHEG-IDUWFGFVSA-N 0 0 386.948 3.846 1 10 GHCFRN COc1ccc2[nH]c(CN3CCc4cc(C)ccc43)c(CCNC(C)=O)c2c1 ZINC000040847415 207611348 /nfs/dbraw/zinc/61/13/48/207611348.db2.gz QJLUEDMERSXIPJ-UHFFFAOYSA-N 0 0 377.488 3.726 1 10 GHCFRN Cc1c(O)c(O)c(C)c2c1CCN(C(=O)/C=C/c1ccc(C(F)(F)F)nc1)C2 ZINC000058583647 207782493 /nfs/dbraw/zinc/78/24/93/207782493.db2.gz ACFDDVQHNHVIIP-GQCTYLIASA-N 0 0 392.377 3.727 1 10 GHCFRN CCOC(=O)[C@]1(C)C(=NNc2ccccc2OC)C(=O)C(=O)N1c1ccccc1 ZINC000101817960 208398517 /nfs/dbraw/zinc/39/85/17/208398517.db2.gz UYNUWBUJOFIREO-JSMIYBGHSA-N 0 0 395.415 3.917 1 10 GHCFRN COc1cc(C(=O)c2coc3c2C(=O)C(=O)c2ccccc2-3)cc(OC)c1OC ZINC000072176633 207988439 /nfs/dbraw/zinc/98/84/39/207988439.db2.gz WMXNPKPZNOMRAP-UHFFFAOYSA-N 0 0 392.363 3.582 1 10 GHCFRN CCOc1ccc(/C=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C)cc1OC ZINC000095552616 208232978 /nfs/dbraw/zinc/23/29/78/208232978.db2.gz ZKBHENYOWGYBHF-BOPFTXTBSA-N 0 0 381.388 3.808 1 10 GHCFRN Cc1c(C=O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1 ZINC000096928415 208330281 /nfs/dbraw/zinc/33/02/81/208330281.db2.gz RYWAXLZIHSGNRM-UHFFFAOYSA-N 0 0 375.396 3.947 1 10 GHCFRN CC(C)(C)CCNc1cc(N[C@H]2CC[N@H+](Cc3cccc(F)c3[O-])C2)ncn1 ZINC000073158180 208033595 /nfs/dbraw/zinc/03/35/95/208033595.db2.gz RBSBBGZWUIWZIJ-INIZCTEOSA-N 0 0 387.503 3.856 1 10 GHCFRN CN(C)c1ccc(/C=C2/C(=O)Nc3ccc(I)cc32)cc1 ZINC000082056524 208076593 /nfs/dbraw/zinc/07/65/93/208076593.db2.gz UKQFLSBOEQVNAM-OQLLNIDSSA-N 0 0 390.224 3.850 1 10 GHCFRN COc1c([O-])c2c(O)cc(-c3ccccc3)oc-2c(C[NH+]2CCCCC2)c1=O ZINC000029127546 207354838 /nfs/dbraw/zinc/35/48/38/207354838.db2.gz WSAUAZGWQSJXLU-UHFFFAOYSA-N 0 0 381.428 3.866 1 10 GHCFRN CCN(CC)c1ccc([C@H]2CC(c3cc(OC)c(OC)c(OC)c3)=NN2)cc1 ZINC000058581536 207782732 /nfs/dbraw/zinc/78/27/32/207782732.db2.gz QSGXVBYFOGLRIO-GOSISDBHSA-N 0 0 383.492 3.997 1 10 GHCFRN COc1cc(/C=C/c2cc(O)cc(O)c2Cc2ccc(O)c(O)c2)ccc1O ZINC000015262414 291132844 /nfs/dbraw/zinc/13/28/44/291132844.db2.gz DHOWKHPVWVNKPP-GORDUTHDSA-N 0 0 380.396 3.984 1 10 biogenic,in-vitro GHCFRN COc1cc(C[C@@H](C)[C@H](C)Cc2cc(OC)c(O)c(OC)c2)cc(O)c1O ZINC000014437595 291132845 /nfs/dbraw/zinc/13/28/45/291132845.db2.gz OAHJZEWASFRGKJ-CHWSQXEVSA-N 0 0 376.449 3.887 1 10 biogenic,in-vitro GHCFRN CNc1ccc2cccc(O[C@H]3CCN(c4ccc5c(c4)OCCO5)C3)c2n1 ZINC000028384109 207340973 /nfs/dbraw/zinc/34/09/73/207340973.db2.gz ZVNSEHVHWTXQCQ-KRWDZBQOSA-N 0 0 377.444 3.705 1 10 GHCFRN CCOc1ccc(/C=C2\C(=O)N(c3cccc([N+](=O)[O-])c3)N=C2C)cc1OC ZINC000095557065 208231739 /nfs/dbraw/zinc/23/17/39/208231739.db2.gz ZCWBLYMFLSTEPF-YVLHZVERSA-N 0 0 381.388 3.808 1 10 GHCFRN CSc1ccc(-c2c3c(nc4[nH]c(=O)[nH]c(=O)c42)-c2ccccc2C3=O)cc1 ZINC000071330301 207938626 /nfs/dbraw/zinc/93/86/26/207938626.db2.gz XMGJTNHAGAVWNP-UHFFFAOYSA-N 0 0 387.420 3.624 1 10 GHCFRN CN1c2ccc(NC(=O)C3CC3)cc2C(=O)N2CCc3c4ccccc4[nH]c3[C@@H]12 ZINC000095555512 136181927 /nfs/dbraw/zinc/18/19/27/136181927.db2.gz SMWUENDTNWCHQS-QFIPXVFZSA-N 0 0 386.455 3.663 1 10 GHCFRN CC(=O)[C@@H](c1ccc(C(F)(F)F)cc1)[C@H]1C(=O)C(O)=C1NCCC(C)(C)C ZINC000028474419 207342473 /nfs/dbraw/zinc/34/24/73/207342473.db2.gz FZQOPLSSCRAOQW-ARFHVFGLSA-N 0 0 383.410 3.540 1 10 GHCFRN COc1cc(C(=O)Nc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)cc(O)c1O ZINC000073200357 208034763 /nfs/dbraw/zinc/03/47/63/208034763.db2.gz RTSZJCLJIFTCEA-UHFFFAOYSA-N 0 0 380.356 3.934 1 10 GHCFRN CC(=O)O[C@H](C)c1csc2c1C(=O)c1sc([C@H](C)OC(C)=O)cc1C2=O ZINC000001636041 206388157 /nfs/dbraw/zinc/38/81/57/206388157.db2.gz YTSZWYKKYYULHX-SFYZADRCSA-N 0 0 392.454 3.833 1 10 GHCFRN CC(=O)[C@@H](c1ccc(C(F)(F)F)cc1)[C@@H]1C(=O)C(O)=C1NCCC(C)(C)C ZINC000028474426 207341819 /nfs/dbraw/zinc/34/18/19/207341819.db2.gz FZQOPLSSCRAOQW-HRCADAONSA-N 0 0 383.410 3.540 1 10 GHCFRN Nc1ccc2cccc(O[C@H]3CCN(c4ccc5c(c4)OC(F)(F)O5)C3)c2n1 ZINC000028365697 207340937 /nfs/dbraw/zinc/34/09/37/207340937.db2.gz DITRAWGPPHDAHU-AWEZNQCLSA-N 0 0 385.370 3.796 1 10 GHCFRN Oc1cc(-c2nc3ccccc3c(Nc3ccc4c(c3)NCN4)n2)cc(O)c1O ZINC000058591178 207782392 /nfs/dbraw/zinc/78/23/92/207782392.db2.gz XNPXQQRMXPMRFV-UHFFFAOYSA-N 0 0 387.399 3.952 1 10 GHCFRN COc1cc(C(=O)Nc2ccc(-c3ccccc3)cc2NC(C)=O)cc(O)c1O ZINC000073198662 208034537 /nfs/dbraw/zinc/03/45/37/208034537.db2.gz DRTNAOHQFUQPBK-UHFFFAOYSA-N 0 0 392.411 3.984 1 10 GHCFRN COc1cc(/C=C2\C(=O)N(c3cccc([N+](=O)[O-])c3)N=C2C(C)C)ccc1O ZINC000095552239 208233276 /nfs/dbraw/zinc/23/32/76/208233276.db2.gz LXLZSKMZHMDJFF-SXGWCWSVSA-N 0 0 381.388 3.751 1 10 GHCFRN CCCCCCn1c(=O)oc2ccc(NCc3cc(O)ccc3O)cc2c1=O ZINC000013491731 206977074 /nfs/dbraw/zinc/97/70/74/206977074.db2.gz HFXFPVNLTJVQJP-UHFFFAOYSA-N 0 0 384.432 3.558 1 10 GHCFRN O=C(O[C@@H]1Cc2ccccc2O[C@@H]1c1ccccc1)c1cc(O)c(O)c(O)c1 ZINC000024215291 207288699 /nfs/dbraw/zinc/28/86/99/207288699.db2.gz CFGCVSCATFZPPH-TZIWHRDSSA-N 0 0 378.380 3.705 1 10 GHCFRN COc1ccc(N2C(=O)c3c(c(O)cc(OC)c3C)[C@H]2Sc2ncc[nH]2)cc1 ZINC000028950843 207351286 /nfs/dbraw/zinc/35/12/86/207351286.db2.gz IGTNIAURELZHBM-LJQANCHMSA-N 0 0 397.456 3.892 1 10 GHCFRN CC(C)[NH+](Cc1c(=O)c(O)c([O-])c2c(O)cc(-c3ccc(O)cc3)oc1-2)C(C)C ZINC000095561357 208231590 /nfs/dbraw/zinc/23/15/90/208231590.db2.gz DZUGQKPXLVAAFM-UHFFFAOYSA-N 0 0 399.443 3.901 1 10 GHCFRN COc1ccc(N2CCN(C(=O)c3cn(C(C)(C)C)c4ncccc34)CC2)cc1 ZINC000072323113 536689380 /nfs/dbraw/zinc/68/93/80/536689380.db2.gz ZFFJNWNYDHEOFD-UHFFFAOYSA-N 0 0 392.503 3.762 2 10 GHCFRN CC(=O)O[C@H](C)c1cc2c(s1)C(=O)c1c([C@@H](C)OC(C)=O)csc1C2=O ZINC000001636042 206388065 /nfs/dbraw/zinc/38/80/65/206388065.db2.gz YTSZWYKKYYULHX-HTQZYQBOSA-N 0 0 392.454 3.833 1 10 GHCFRN COc1ccc(N2C(=O)c3c(c(O)cc(OC)c3C)[C@@H]2Sc2ncc[nH]2)cc1 ZINC000028950842 207351890 /nfs/dbraw/zinc/35/18/90/207351890.db2.gz IGTNIAURELZHBM-IBGZPJMESA-N 0 0 397.456 3.892 1 10 GHCFRN CN(C)c1ccc2cccc(O[C@@H]3CCN(c4ccc5c(c4)OCO5)C3)c2n1 ZINC000028384094 207341196 /nfs/dbraw/zinc/34/11/96/207341196.db2.gz HXNOTTLXXWTHSE-QGZVFWFLSA-N 0 0 377.444 3.687 1 10 GHCFRN CO[C@H]1c2cc(C(C)C)c(O)c(O)c2[C@]23CCCC(C)(C)[C@@H]2[C@@]1(OC)OC3=O ZINC000014725078 571721995 /nfs/dbraw/zinc/72/19/95/571721995.db2.gz MCHRWEBHSKWYBW-HXHBTQRASA-N 0 0 390.476 3.886 1 10 endogenous,in-man GHCFRN O=C1c2c(O)cccc2Cc2ccc(CCCc3cc(O)c(O)c(O)c3)c(O)c21 ZINC000013490528 210063130 /nfs/dbraw/zinc/06/31/30/210063130.db2.gz UXQYMTVYTHZQRQ-UHFFFAOYSA-N 0 0 392.407 3.525 1 10 GHCFRN CO[C@]12C=C(c3ccc(OC(C)=O)c4ncccc34)[C@@H]1C(=O)c1ccccc1C2=O ZINC000096934671 211353592 /nfs/dbraw/zinc/35/35/92/211353592.db2.gz CHQCQBRXPSDFPY-HYBUGGRVSA-N 0 0 399.402 3.638 1 10 GHCFRN Cc1cc(C(=O)C(C)(C)C)c(C)n1-c1ccc(-c2nnn(C(=O)N(C)C)n2)cc1 ZINC000096258080 211325057 /nfs/dbraw/zinc/32/50/57/211325057.db2.gz RANAMAYHODRNSY-UHFFFAOYSA-N 0 0 394.479 3.506 1 10 GHCFRN CCCCCC(=O)O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 ZINC000028378257 221675624 /nfs/dbraw/zinc/67/56/24/221675624.db2.gz BUJKDCHBKBKPGU-TZIWHRDSSA-N 0 0 388.416 3.677 1 10 GHCFRN CO[C@@H]1c2c(O)c(C(C)C)c(O)c(O)c2[C@@]23CCCC(C)(C)[C@H]2[C@@H]1OC3=O ZINC000014688366 571719732 /nfs/dbraw/zinc/71/97/32/571719732.db2.gz LBJNLIBZUVWVTE-IKVWTGGYSA-N 0 0 376.449 3.617 1 10 endogenous,in-man GHCFRN COc1cc2c(c(O)c1O)C(=O)[C@@H]1CCC(=O)N1[C@@H]2c1cccc2ccccc21 ZINC000001654654 209335703 /nfs/dbraw/zinc/33/57/03/209335703.db2.gz GDEKEEAROVIPQQ-OXJNMPFZSA-N 0 0 389.407 3.536 1 10 GHCFRN O=S(=O)(c1ccccc1)N1N=C(c2ccccc2O)C[C@H]1c1ccc(O)cc1 ZINC000045369659 210825170 /nfs/dbraw/zinc/82/51/70/210825170.db2.gz OCMIHTWLNUIYFA-FQEVSTJZSA-N 0 0 394.452 3.638 1 10 GHCFRN O=C(c1ccncc1)N1N=C(c2nc3ccccc3[nH]2)C[C@H]1c1ccccc1O ZINC000103211770 211422499 /nfs/dbraw/zinc/42/24/99/211422499.db2.gz KPOFIERWTNDOMN-IBGZPJMESA-N 0 0 383.411 3.655 1 10 GHCFRN Oc1ccc(-n2c(Cc3nn[nH]n3)ccc2-c2ccc(Br)cc2)cc1 ZINC000073293318 222269941 /nfs/dbraw/zinc/26/99/41/222269941.db2.gz ACUZZBGBPJLPLI-UHFFFAOYSA-N 0 0 396.248 3.716 1 10 GHCFRN COc1ccc(-c2cn(Cc3ccc4c(c3)C(=O)c3ccccc3C4=O)nn2)cc1 ZINC000015937301 210179662 /nfs/dbraw/zinc/17/96/62/210179662.db2.gz RRWAWOWLTUOJDG-UHFFFAOYSA-N 0 0 395.418 3.777 3 10 GHCFRN CO[C@]12C=C(c3ccc(OC(C)=O)c4ncccc34)[C@H]1C(=O)c1ccccc1C2=O ZINC000096934669 211353494 /nfs/dbraw/zinc/35/34/94/211353494.db2.gz CHQCQBRXPSDFPY-GBXCKJPGSA-N 0 0 399.402 3.638 1 10 GHCFRN Nc1ccc(Nc2nc3ccccc3nc2S(=O)(=O)c2ccccc2)cc1 ZINC000072126290 211072497 /nfs/dbraw/zinc/07/24/97/211072497.db2.gz RMOFJHOTYDPKNB-UHFFFAOYSA-N 0 0 376.441 3.788 1 10 GHCFRN CCOC(=O)n1c2ccccc2c2c1[C@H]1N(C)c3ccccc3C(=O)N1CC2 ZINC000064453485 136156772 /nfs/dbraw/zinc/15/67/72/136156772.db2.gz YXJIFDAMYGQWTQ-FQEVSTJZSA-N 0 0 375.428 3.793 1 10 GHCFRN CC(=O)O[C@@H](C)c1cc2c(s1)C(=O)c1c([C@H](C)OC(C)=O)csc1C2=O ZINC000001636043 209335259 /nfs/dbraw/zinc/33/52/59/209335259.db2.gz YTSZWYKKYYULHX-YUMQZZPRSA-N 0 0 392.454 3.833 1 10 GHCFRN Cc1cc(=O)[nH]c2cc(N3C(=O)CS[C@H]3c3ccc(N(C)C)cc3)ccc12 ZINC000096905459 211351186 /nfs/dbraw/zinc/35/11/86/211351186.db2.gz RTBZVZAPWRXQLQ-NRFANRHFSA-N 0 0 379.485 3.681 1 10 GHCFRN CC(=O)N1N=C(c2ccc(F)cc2)C[C@@H]1c1cc(Br)ccc1O ZINC000095563892 211276284 /nfs/dbraw/zinc/27/62/84/211276284.db2.gz OSFOPSLAHGQODQ-MRXNPFEDSA-N 0 0 377.213 3.991 1 10 GHCFRN CS(=O)(=O)Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(N)cc2)cc1 ZINC000029406246 210545610 /nfs/dbraw/zinc/54/56/10/210545610.db2.gz UWJNNTMKYUUORB-UHFFFAOYSA-N 0 0 396.394 3.512 1 10 GHCFRN COC1=C(c2ccc(F)cc2)C(=O)O/C1=C\c1ccc(N2CCOCC2)c(F)c1 ZINC000095594446 136182525 /nfs/dbraw/zinc/18/25/25/136182525.db2.gz XPYGCBAGVOAXNC-UYRXBGFRSA-N 0 0 399.393 3.757 1 10 GHCFRN CCOC(=O)[C@]1(C)C(=NNc2ccccc2OC)C(=O)C(=O)N1c1ccccc1 ZINC000002324365 209357610 /nfs/dbraw/zinc/35/76/10/209357610.db2.gz UYNUWBUJOFIREO-MUBPVYAGSA-N 0 0 395.415 3.917 1 10 GHCFRN CN(C)c1ccc(/N=N\c2ccccc2C(=O)OCC(=O)N2CCCC2)cc1 ZINC000013140466 210053190 /nfs/dbraw/zinc/05/31/90/210053190.db2.gz NRTRCBSHYYCHQV-FCQUAONHSA-N 0 0 380.448 3.947 1 10 GHCFRN CO[C@@]12C=C(c3ccc(OC(C)=O)c4ncccc34)[C@@H]1C(=O)c1ccccc1C2=O ZINC000096934670 211353548 /nfs/dbraw/zinc/35/35/48/211353548.db2.gz CHQCQBRXPSDFPY-YKSBVNFPSA-N 0 0 399.402 3.638 1 10 GHCFRN CCCC(=O)Oc1cccc2c1C(=O)c1cccc(OC(=O)CCC)c1C2=O ZINC000013558877 210066242 /nfs/dbraw/zinc/06/62/42/210066242.db2.gz FZQSLWJPOIBNIR-UHFFFAOYSA-N 0 0 380.396 3.873 1 10 GHCFRN CN(C)c1ccc(-c2nc3cc(OCCOCCOCCF)ccc3o2)cc1 ZINC000095579064 211278016 /nfs/dbraw/zinc/27/80/16/211278016.db2.gz IXWYRQOHGLPBMP-UHFFFAOYSA-N 0 0 388.439 3.942 1 10 GHCFRN CC(=O)O[C@H](C)c1cc2c(s1)C(=O)c1c([C@H](C)OC(C)=O)csc1C2=O ZINC000001636044 209335950 /nfs/dbraw/zinc/33/59/50/209335950.db2.gz YTSZWYKKYYULHX-JGVFFNPUSA-N 0 0 392.454 3.833 1 10 GHCFRN O=C(c1cccnc1)N1N=C(c2ccc(O)cc2)C[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000045259559 210822266 /nfs/dbraw/zinc/82/22/66/210822266.db2.gz OUHPYJHCRXBVSB-FQEVSTJZSA-N 0 0 388.383 3.687 1 10 GHCFRN CN1c2ccccc2C(=O)N2CCc3c4cc(OC(=O)C5CC5)ccc4[nH]c3[C@H]12 ZINC000095555940 136182040 /nfs/dbraw/zinc/18/20/40/136182040.db2.gz MBJLMDSRRUKJFM-OAQYLSRUSA-N 0 0 387.439 3.630 1 10 GHCFRN CO[C@H]1c2c(O)c(C(C)C)c(O)c(O)c2[C@@]23CCCC(C)(C)[C@H]2[C@@H]1OC3=O ZINC000014688364 571719829 /nfs/dbraw/zinc/71/98/29/571719829.db2.gz LBJNLIBZUVWVTE-OOSNJVJTSA-N 0 0 376.449 3.617 1 10 endogenous,in-man GHCFRN Oc1cc(Br)c(Oc2cc(O)c(O)cc2Br)cc1O ZINC000064527141 210939657 /nfs/dbraw/zinc/93/96/57/210939657.db2.gz DKSXYZJLEQAKEC-UHFFFAOYSA-N 0 0 391.999 3.826 1 10 GHCFRN Oc1cc(Br)c(Cc2cc(O)c(O)cc2Br)cc1O ZINC000040420997 221923880 /nfs/dbraw/zinc/92/38/80/221923880.db2.gz INVMVBVFVPXOPS-UHFFFAOYSA-N 0 0 390.027 3.625 1 10 GHCFRN COc1cc([C@@H]2C[C@H](O)[C@H]3CC[C@@H](c4ccc(O)cc4)C[C@@H]3O2)cc(O)c1O ZINC000085596403 291133246 /nfs/dbraw/zinc/13/32/46/291133246.db2.gz UGUFBLZTUREIGQ-KWLVRGKZSA-N 0 0 386.444 3.587 1 10 biogenic,in-vitro GHCFRN O=C(NCc1ccccn1)[C@H]1Nc2ccc(OC(F)(F)F)cc2[C@H]2C=CC[C@H]21 ZINC000015952452 210179145 /nfs/dbraw/zinc/17/91/45/210179145.db2.gz RJXJNFLDPOFGSO-DAYGRLMNSA-N 0 0 389.377 3.750 1 10 GHCFRN Cc1c2c3ccccc3nc-2c(-c2ccc3c(n2)C(=O)C(N)=CC3=O)[nH]c1C=O ZINC000100808595 211392467 /nfs/dbraw/zinc/39/24/67/211392467.db2.gz GUNKDSNCRDDPPM-UHFFFAOYSA-N 0 0 382.379 3.966 1 10 GHCFRN Nc1ccc2cccc(O[C@@H]3CCN(c4ccc5c(c4)OC(F)(F)O5)C3)c2n1 ZINC000028365690 210527564 /nfs/dbraw/zinc/52/75/64/210527564.db2.gz DITRAWGPPHDAHU-CQSZACIVSA-N 0 0 385.370 3.796 1 10 GHCFRN CCC(=O)N[C@@H](c1ccc2c(c1)OCO2)c1cc(Cl)c2cccnc2c1O ZINC000000869272 212192190 /nfs/dbraw/zinc/19/21/90/212192190.db2.gz ABJGSRDVXYFXBQ-SFHVURJKSA-N 0 0 384.819 3.938 1 10 GHCFRN NS(=O)(=O)c1ccc(NNC2=c3cc(Br)ccc3=NC2=O)cc1 ZINC000018043414 221385777 /nfs/dbraw/zinc/38/57/77/221385777.db2.gz IWDDMLCHUYBHHD-VHEBQXMUSA-N 0 0 395.238 3.699 1 10 GHCFRN O=C(Nc1ccc(NC(=O)c2ccccc2O)cc1)Nc1ccc(O)c(O)c1 ZINC000013535936 221271554 /nfs/dbraw/zinc/27/15/54/221271554.db2.gz MPMYPDXRHZUVHA-UHFFFAOYSA-N 0 0 379.372 3.700 1 10 GHCFRN O=C(NCc1ccccn1)[C@@H]1Nc2ccc(OC(F)(F)F)cc2[C@H]2C=CC[C@@H]21 ZINC000015952453 221354110 /nfs/dbraw/zinc/35/41/10/221354110.db2.gz RJXJNFLDPOFGSO-RLFYNMQTSA-N 0 0 389.377 3.750 3 10 GHCFRN NC(=S)N=NC1C(=O)Nc2c1cc(Br)cc2Br ZINC000084921222 222323095 /nfs/dbraw/zinc/32/30/95/222323095.db2.gz FWZLGEMXULQBBJ-CCEZHUSRSA-N 0 0 378.049 3.726 1 10 GHCFRN Oc1ccc([C@@H]2C(c3ccccc3)=NN=C(c3ccccc3F)N2O)c(O)c1 ZINC000000978237 212201374 /nfs/dbraw/zinc/20/13/74/212201374.db2.gz PFVLFSHQVOXKQN-HXUWFJFHSA-N 0 0 377.375 3.834 3 10 GHCFRN CCC(=O)N[C@H](c1ccc2c(c1)OCO2)c1cc(Cl)c2cccnc2c1O ZINC000000869273 212192008 /nfs/dbraw/zinc/19/20/08/212192008.db2.gz ABJGSRDVXYFXBQ-GOSISDBHSA-N 0 0 384.819 3.938 1 10 GHCFRN COc1cc2c(c(O)c1O)C(=O)[C@H]1CCC(=O)N1[C@@H]2c1cccc2ccccc21 ZINC000001654652 212252620 /nfs/dbraw/zinc/25/26/20/212252620.db2.gz GDEKEEAROVIPQQ-OXQOHEQNSA-N 0 0 389.407 3.536 1 10 GHCFRN Nc1ccc(CCN2C(=O)c3ccccc3[C@]2(O)c2ccc(Cl)cc2)cc1 ZINC000066124323 222138059 /nfs/dbraw/zinc/13/80/59/222138059.db2.gz TXYQCSRWSKEAES-JOCHJYFZSA-N 0 0 378.859 3.814 1 10 GHCFRN CCn1cc(C=C2C(=O)OC(C)(C)OC2=O)c2cc(Br)ccc21 ZINC000096929596 222430708 /nfs/dbraw/zinc/43/07/08/222430708.db2.gz HBRJTIFPQGLFPJ-UHFFFAOYSA-N 0 0 378.222 3.643 1 10 GHCFRN CCCCCC(=O)O[C@@H]1Cc2ccc(O)c(O)c2O[C@H]1c1ccc(O)c(O)c1 ZINC000013537302 221271359 /nfs/dbraw/zinc/27/13/59/221271359.db2.gz JFECJEQZHIZOBF-XLIONFOSSA-N 0 0 388.416 3.677 1 10 GHCFRN Cc1c([N+](=O)[N-]S(=O)(=O)c2ccc(C)cc2)c(-c2cccs2)nn1C ZINC000071341079 222183809 /nfs/dbraw/zinc/18/38/09/222183809.db2.gz LMNQYBAVLMXVDB-ZZEZOPTASA-N 0 0 376.463 3.748 1 10 GHCFRN O=c1c2cc(O)c(O)cc2oc2cc(O)cc(OCc3ccccc3[N+](=O)[O-])c12 ZINC000072176664 222216195 /nfs/dbraw/zinc/21/61/95/222216195.db2.gz BCBIIKXOEGCIOW-UHFFFAOYSA-N 0 0 395.323 3.550 1 10 GHCFRN Cc1cc(=O)oc2cc(N3C(=O)CS[C@H]3c3ccc(N(C)C)cc3)ccc12 ZINC000049745046 222000536 /nfs/dbraw/zinc/00/05/36/222000536.db2.gz RCUHRHQGAXXZNC-NRFANRHFSA-N 0 0 380.469 3.946 1 10 GHCFRN Cc1nc2cc(Nc3ccc(N)cc3)ccc2n1S(=O)(=O)c1ccccc1 ZINC000049803637 222002264 /nfs/dbraw/zinc/00/22/64/222002264.db2.gz FFECFMYBSVRZKZ-UHFFFAOYSA-N 0 0 378.457 3.908 1 10 GHCFRN CCN(CC)c1ccc([C@@H]2CC(c3cc(OC)c(OC)c(OC)c3)=NN2)cc1 ZINC000064373155 222070458 /nfs/dbraw/zinc/07/04/58/222070458.db2.gz QSGXVBYFOGLRIO-SFHVURJKSA-N 0 0 383.492 3.997 1 10 GHCFRN COc1ccc(CN2Cc3cnnn3-c3ccc(N4CCCCC4)cc3C2)cc1 ZINC000072136529 222210554 /nfs/dbraw/zinc/21/05/54/222210554.db2.gz AYLNOFQLQYQYBX-UHFFFAOYSA-N 0 0 389.503 3.782 3 10 GHCFRN Nc1ccc(CN2C(=O)c3cccc4c(Br)ccc(c43)C2=O)cc1 ZINC000103254212 222494047 /nfs/dbraw/zinc/49/40/47/222494047.db2.gz YLYQDSAXXVCFGB-UHFFFAOYSA-N 0 0 381.229 3.981 1 10 GHCFRN COc1ccc(CN(C)c2ccc(-c3nc4c(cccc4C(N)=O)[nH]3)cc2)cc1 ZINC000026499092 581099392 /nfs/dbraw/zinc/09/93/92/581099392.db2.gz KOHUNJYPEGQYAN-UHFFFAOYSA-N 0 0 386.455 3.974 1 10 GHCFRN Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)C(=O)c2ccccc2-3)cc1 ZINC000013862836 221292194 /nfs/dbraw/zinc/29/21/94/221292194.db2.gz KXLFQBVZRBXOLN-UHFFFAOYSA-N 0 0 377.421 3.842 1 10 GHCFRN C[C@H]1CCC[N@H+](Cc2c([O-])cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)C1 ZINC000072124907 222208697 /nfs/dbraw/zinc/20/86/97/222208697.db2.gz WISJEXBAGFPBGB-ZDUSSCGKSA-N 0 0 381.428 3.809 1 10 GHCFRN COc1cc(C(=O)Nc2ccc(-c3cccs3)cc2[N+](=O)[O-])cc(O)c1O ZINC000082155885 222310353 /nfs/dbraw/zinc/31/03/53/222310353.db2.gz FQRCNJFXXCZLEX-UHFFFAOYSA-N 0 0 386.385 3.995 1 10 GHCFRN CCOC(=O)CCc1ccc(-c2ccc(OC)cc2)n1-c1ccc(C(N)=O)cc1 ZINC000084604031 222317451 /nfs/dbraw/zinc/31/74/51/222317451.db2.gz LQPIEDUQHPISOP-UHFFFAOYSA-N 0 0 392.455 3.748 1 10 GHCFRN Cc1cc(=O)[nH]c2cc(N3C(=O)CS[C@@H]3c3ccc(N(C)C)cc3)ccc12 ZINC000096905460 222429681 /nfs/dbraw/zinc/42/96/81/222429681.db2.gz RTBZVZAPWRXQLQ-OAQYLSRUSA-N 0 0 379.485 3.681 1 10 GHCFRN CO[C@@H]1c2cc(C(C)C)c(O)c(O)c2[C@]23CCCC(C)(C)[C@@H]2[C@@]1(OC)OC3=O ZINC000014725076 571722187 /nfs/dbraw/zinc/72/21/87/571722187.db2.gz MCHRWEBHSKWYBW-OSZJIOELSA-N 0 0 390.476 3.886 1 10 endogenous,in-man GHCFRN COc1cc2c(c(O)c1O)C(=O)[C@@H]1CCC(=O)N1[C@H]2c1cccc2ccccc21 ZINC000001654653 212251800 /nfs/dbraw/zinc/25/18/00/212251800.db2.gz GDEKEEAROVIPQQ-JXFKEZNVSA-N 0 0 389.407 3.536 1 10 GHCFRN CCNC(=O)Oc1ccc2c(c1)CN1CCc3c4ccccc4[nH]c3[C@@H]1N2C ZINC000169341049 136197224 /nfs/dbraw/zinc/19/72/24/136197224.db2.gz DYFMOUXCERYGJQ-OAQYLSRUSA-N 0 0 376.460 3.783 1 10 GHCFRN Nc1ccc(CCN2C(=O)c3ccccc3[C@@]2(O)c2ccc(Cl)cc2)cc1 ZINC000066124322 222137737 /nfs/dbraw/zinc/13/77/37/222137737.db2.gz TXYQCSRWSKEAES-QFIPXVFZSA-N 0 0 378.859 3.814 1 10 GHCFRN O=C(c1ccncc1)N1N=C(c2nc3ccccc3[nH]2)C[C@@H]1c1ccccc1O ZINC000103211774 222491860 /nfs/dbraw/zinc/49/18/60/222491860.db2.gz KPOFIERWTNDOMN-LJQANCHMSA-N 0 0 383.411 3.655 1 10 GHCFRN