smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1c(O)c(O)cc2c1CC[C@@H]1[C@H](O)C[C@H](CCc3ccc(O)cc3)O[C@H]21 ZINC000085596411 291127649 /nfs/dbraw/zinc/12/76/49/291127649.db2.gz DRKGWZUFBNVGCW-QYDULMRYSA-N 0 0 386.444 3.198 1 10 biogenic,in-vitro GGCFRN COc1ccc2c(c1O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 ZINC000013405306 204490507 /nfs/dbraw/zinc/49/05/07/204490507.db2.gz DMFNBXZGZQLZMS-AWEZNQCLSA-N 0 0 387.432 3.217 1 10 GGCFRN CCOC(=O)c1c2c(n3cccc(Br)c13)C(=O)c1ncccc1C2=O ZINC000040379521 205062531 /nfs/dbraw/zinc/06/25/31/205062531.db2.gz GKJOPTURMJPTTM-UHFFFAOYSA-N 0 0 399.200 3.049 1 10 GGCFRN COc1ccc(N[C@@H]2[C@H]3C(=O)C(=O)c4ccccc4[C@@H]3OC2(C)C)c([N+](=O)[O-])c1 ZINC000045287264 205093669 /nfs/dbraw/zinc/09/36/69/205093669.db2.gz LPJIUFZAZCYEPO-FFZOFVMBSA-N 0 0 396.399 3.316 1 10 GGCFRN CCC(=O)Oc1cc(C)cc2c1C(=O)c1c(OC(=O)CC)cc(OC)cc1C2=O ZINC000040846438 205073002 /nfs/dbraw/zinc/07/30/02/205073002.db2.gz JBDAPUXFGJVNGO-UHFFFAOYSA-N 0 0 396.395 3.410 1 10 GGCFRN CCc1ccc2c(C(C)=O)c3c(n2c1)C(=O)c1cc(C(=O)OC)sc1C3=O ZINC000084690449 205399617 /nfs/dbraw/zinc/39/96/17/205399617.db2.gz HECXYMXODRRKCI-UHFFFAOYSA-N 0 0 381.409 3.328 1 10 GGCFRN Oc1ccc(Br)cc1CN1CCN(c2ncnc3ccccc32)CC1 ZINC000095598170 136182558 /nfs/dbraw/zinc/18/25/58/136182558.db2.gz CFQPJLMTWSKIRI-UHFFFAOYSA-N 0 0 399.292 3.420 1 10 GGCFRN C/C=C(\C)C(=O)O[C@H]1C2=C(C)[C@H](OC)O[C@]2(OC)C[C@@H]2CC[C@@H](O)[C@@H](C)[C@@]12C ZINC000015159852 574413851 /nfs/dbraw/zinc/41/38/51/574413851.db2.gz MEKWGZJWKCYLQM-JZEVMLSASA-N 0 0 394.508 3.343 1 10 endogenous,in-man GGCFRN Oc1ccc(CN(Cc2ccc(O)c(O)c2)c2ccc3c(c2)OCO3)cc1O ZINC000043025436 581098978 /nfs/dbraw/zinc/09/89/78/581098978.db2.gz FQPNWTQWSMOJRB-UHFFFAOYSA-N 0 0 381.384 3.445 1 10 GGCFRN COc1c(O)c(O)cc2c1C=C[C@H]1[C@H](O)C[C@H](CCc3ccc(O)cc3)O[C@H]21 ZINC000085596409 291127615 /nfs/dbraw/zinc/12/76/15/291127615.db2.gz MRAZKNYBEBHXTG-USOFNBIVSA-N 0 0 384.428 3.279 1 10 biogenic,in-vitro GGCFRN CN(C)c1ccc(C=C(NC(=O)c2ccccc2)c2nc3cncnc3[nH]2)cc1 ZINC000017190713 207086885 /nfs/dbraw/zinc/08/68/85/207086885.db2.gz ZXQFQIDJLSHVFM-PDGQHHTCSA-N 0 0 384.443 3.347 1 10 GGCFRN CCN(CC)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2C)cc1 ZINC000028647598 207346170 /nfs/dbraw/zinc/34/61/70/207346170.db2.gz RKAXLMYEYIONRT-XUVXKRRUSA-N 0 0 379.460 3.009 1 10 GGCFRN Cc1nn(Cc2ccc(N)cc2)c(=O)c2nc(C)n3nc(-c4ccccc4)cc3c12 ZINC000028524744 207343118 /nfs/dbraw/zinc/34/31/18/207343118.db2.gz PIZIQVNOGFWZRN-UHFFFAOYSA-N 0 0 396.454 3.354 1 10 GGCFRN CC(=O)c1ccc2c(c1)c1c3c(c4c(c1n2C)CCc1nn(C)cc1-4)C(=O)NC3 ZINC000029125407 207355406 /nfs/dbraw/zinc/35/54/06/207355406.db2.gz MNDLKOGKSGXXRF-UHFFFAOYSA-N 0 0 384.439 3.277 1 10 GGCFRN COc1ccc2[nH]c(CN3CCc4ccc(N)cc43)c(CCNC(C)=O)c2c1 ZINC000040380645 207594898 /nfs/dbraw/zinc/59/48/98/207594898.db2.gz GCEPARAASJJCET-UHFFFAOYSA-N 0 0 378.476 3.000 1 10 GGCFRN COc1ccc(N[C@@H]2[C@@H]3C(=O)C(=O)c4ccccc4[C@@H]3OC2(C)C)c([N+](=O)[O-])c1 ZINC000045287269 207653703 /nfs/dbraw/zinc/65/37/03/207653703.db2.gz LPJIUFZAZCYEPO-LSTHTHJFSA-N 0 0 396.399 3.316 1 10 GGCFRN O=S(=O)(Nc1cc(Sc2nn[nH]n2)c(O)c2ccccc12)c1ccccc1 ZINC000084758020 208097922 /nfs/dbraw/zinc/09/79/22/208097922.db2.gz CUTIUJWDOSPSRG-UHFFFAOYSA-N 0 0 399.457 3.011 1 10 GGCFRN CN1CCc2cc(O)c(O)cc2[C@@H]1Cc1cc(O)c(O)cc1Br ZINC000095556784 208232488 /nfs/dbraw/zinc/23/24/88/208232488.db2.gz RBZMMMBIGFUNBS-ZDUSSCGKSA-N 0 0 380.238 3.043 1 10 GGCFRN COC(=O)c1c2c(nc3ccccc31)-c1cc(OC)c(OC)c(OC)c1C2=O ZINC000095588916 208235568 /nfs/dbraw/zinc/23/55/68/208235568.db2.gz TZDBMXMGYZVXMG-UHFFFAOYSA-N 0 0 379.368 3.259 1 10 GGCFRN COC(CCn1c2c(c3ccc([N+](=O)[O-])cc3c1=O)C(=O)c1ccccc1-2)OC ZINC000095581762 208235996 /nfs/dbraw/zinc/23/59/96/208235996.db2.gz VKKFTDBEZIIQBN-UHFFFAOYSA-N 0 0 394.383 3.130 1 10 GGCFRN COC(=O)N1C2(C=C[C@]1(C)C(=O)NCc1ccc(N(C)C)cc1)CCCCC2 ZINC000007992831 221022967 /nfs/dbraw/zinc/02/29/67/221022967.db2.gz ZLGMSSKIPRLBAC-OAQYLSRUSA-N 0 0 385.508 3.469 1 10 GGCFRN CC(=O)c1ccc(N2CC[NH+](Cc3c([O-])ccc4c(C)cc(=O)oc43)CC2)cc1 ZINC000096902099 136187590 /nfs/dbraw/zinc/18/75/90/136187590.db2.gz WILKJMGSGCGPRK-UHFFFAOYSA-N 0 0 392.455 3.332 1 10 GGCFRN CCn1cc2c3c1cccc3[C@@H]1C[C@H](NC(=O)n3nc(C)cc3C)CN(C)[C@@H]1C2 ZINC000002029587 209343666 /nfs/dbraw/zinc/34/36/66/209343666.db2.gz ZSJNNQSQILSGMP-HFSMHLIXSA-N 0 0 391.519 3.445 1 10 in-man GGCFRN Cc1ccc(NC(=O)C2=C(NN)C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1C ZINC000105472570 211437879 /nfs/dbraw/zinc/43/78/79/211437879.db2.gz PJBMAGIDIGOEOY-QZTJIDSGSA-N 0 0 378.432 3.448 1 10 GGCFRN CN1CCc2cc(O)c(O)cc2[C@H]1Cc1cc(O)c(O)cc1Br ZINC000095556785 211276504 /nfs/dbraw/zinc/27/65/04/211276504.db2.gz RBZMMMBIGFUNBS-CYBMUJFWSA-N 0 0 380.238 3.043 1 10 GGCFRN COc1ccc2[nH]c3c(c2c1)CCN1C(=O)c2cc([N+](=O)[O-])ccc2N(C)[C@@H]31 ZINC000095554219 136182010 /nfs/dbraw/zinc/18/20/10/136182010.db2.gz LXQSWPMPXKBXCA-LJQANCHMSA-N 0 0 378.388 3.232 1 10 GGCFRN CN1c2ccccc2C(=O)N2CCc3c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[nH]c3[C@H]12 ZINC000095555630 136182020 /nfs/dbraw/zinc/18/20/20/136182020.db2.gz MNEKLQPLEVYQNS-GOSISDBHSA-N 0 0 393.359 3.131 1 10 GGCFRN CC[C@@H](C)c1cc(=O)c2c(CO)cc3c(c2o1)C(=O)c1c(O)cccc1C3=O ZINC000003978898 560192896 /nfs/dbraw/zinc/19/28/96/560192896.db2.gz HXAZTNIVBVVFJS-SNVBAGLBSA-N 0 0 378.380 3.280 1 10 in-vitro GGCFRN O=[N+]([O-])c1cccc2nc3ccccc3c(NCCC[N+]3([O-])CCOCC3)c21 ZINC000005955727 717102889 /nfs/dbraw/zinc/10/28/89/717102889.db2.gz MGPFKRWPUXGULM-UHFFFAOYSA-N 0 0 382.420 3.443 1 10 GGCFRN C[N+](C)(C)CCCOc1c(=O)c2ccc([O-])cc2oc1-c1ccc(O)c(O)c1 ZINC000027206449 717114702 /nfs/dbraw/zinc/11/47/02/717114702.db2.gz FCONOAYBLOTJBT-UHFFFAOYSA-O 0 0 386.424 3.052 1 10 GGCFRN CC(C)[C@H](CO)Nc1nc2c(ncn2C(C)C)c(NCc2ccccc2O)n1 ZINC000013819471 221290417 /nfs/dbraw/zinc/29/04/17/221290417.db2.gz MDSNXRGYFHICIH-HNNXBMFYSA-N 0 0 384.484 3.154 1 10 GGCFRN CC(C)[C@@H](CO)Nc1nc2c(ncn2C(C)C)c(NCc2ccccc2O)n1 ZINC000013819469 221290427 /nfs/dbraw/zinc/29/04/27/221290427.db2.gz MDSNXRGYFHICIH-OAHLLOKOSA-N 0 0 384.484 3.154 1 10 GGCFRN CNc1c2[nH]c(-c3ccc(N4CCOCC4)cc3)nc2ncc1Br ZINC000084618010 136174958 /nfs/dbraw/zinc/17/49/58/136174958.db2.gz SCRGZHVPJJQKLF-UHFFFAOYSA-N 0 0 388.269 3.266 1 10 GGCFRN CN1c2ccccc2C(=O)N2CCc3c4cc(OC[C@@H]5CO5)ccc4[nH]c3[C@@H]12 ZINC000095555449 136181847 /nfs/dbraw/zinc/18/18/47/136181847.db2.gz AWBULLZOOPODCP-SZNDQCEHSA-N 0 0 375.428 3.092 1 10 GGCFRN COc1ccc2[nH]c3c(c2c1)CCN1C(=O)c2cc([N+](=O)[O-])ccc2N(C)[C@H]31 ZINC000095554220 136181915 /nfs/dbraw/zinc/18/19/15/136181915.db2.gz LXQSWPMPXKBXCA-IBGZPJMESA-N 0 0 378.388 3.232 1 10 GGCFRN CN1c2ccccc2C(=O)N2CCc3c4cc(OC[C@H]5CO5)ccc4[nH]c3[C@@H]12 ZINC000169291106 136196922 /nfs/dbraw/zinc/19/69/22/136196922.db2.gz AWBULLZOOPODCP-QKKBWIMNSA-N 0 0 375.428 3.092 1 10 GGCFRN CCN(CC)Cc1cc(OC)c2c(c1)C(=O)c1cc(OC)cc(OC)c1C2=O ZINC000029344977 221691655 /nfs/dbraw/zinc/69/16/55/221691655.db2.gz OIGZSAAWJGJYBP-UHFFFAOYSA-N 0 0 383.444 3.330 1 10 GGCFRN O=c1cc(CNCc2ccccc2Br)oc2ccc(O)c(O)c12 ZINC000071333495 222182993 /nfs/dbraw/zinc/18/29/93/222182993.db2.gz FSUAJKYDTKUAIF-UHFFFAOYSA-N 0 0 376.206 3.257 1 10 GGCFRN COC(=O)c1cc2c(s1)C(=O)c1c(C(C)=O)c3cc(Cl)ccn3c1C2=O ZINC000084690448 222320743 /nfs/dbraw/zinc/32/07/43/222320743.db2.gz HXTYVGINDYFMCU-UHFFFAOYSA-N 0 0 387.800 3.419 1 10 GGCFRN CCOC(=O)C1=Cc2cc(O)c(O)cc2[C@@H](c2ccc(O)cc2)[C@@H]1C(=O)OCC ZINC000095596950 222358415 /nfs/dbraw/zinc/35/84/15/222358415.db2.gz CVTGJGPFINWYLN-WOJBJXKFSA-N 0 0 398.411 3.075 1 10 GGCFRN O=C(c1cccc([N+](=O)[O-])c1)n1c2cc(O)c(O)cc2c2ccc(O)c(O)c21 ZINC000003834100 204019725 /nfs/dbraw/zinc/01/97/25/204019725.db2.gz GUKOVPYZXBZJOE-UHFFFAOYSA-N 0 0 380.312 3.214 1 10 GGCFRN O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1ccccc1 ZINC000006095836 204164224 /nfs/dbraw/zinc/16/42/24/204164224.db2.gz KYOUXLCBBPBCLD-LEWJYISDSA-N 0 0 394.379 3.411 1 10 GGCFRN O=C(c1nc2cc(O)c(O)cc2[nH]1)N1CCC(Oc2ccc(Cl)cc2)CC1 ZINC000036294488 205010847 /nfs/dbraw/zinc/01/08/47/205010847.db2.gz GCTZJYDGWSFXMI-UHFFFAOYSA-N 0 0 387.823 3.311 1 10 GGCFRN O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(O)c(O)c1 ZINC000043073962 205081651 /nfs/dbraw/zinc/08/16/51/205081651.db2.gz YMBPGRMJUFGZHN-UHFFFAOYSA-N 0 0 384.413 3.151 1 10 GGCFRN O=C1c2ccccc2C(=O)C12[C@@H](c1c[nH]cn1)CC(=O)C[C@H]2c1ccc(O)cc1 ZINC000045256969 205093748 /nfs/dbraw/zinc/09/37/48/205093748.db2.gz XPCJTIWXGFOXFM-RBUKOAKNSA-N 0 0 386.407 3.411 1 10 GGCFRN CCOC(=O)c1c2c(n3cccc(Br)c13)C(=O)c1cccnc1C2=O ZINC000040848727 205074767 /nfs/dbraw/zinc/07/47/67/205074767.db2.gz NHYYOVXOARDQKV-UHFFFAOYSA-N 0 0 399.200 3.049 1 10 GGCFRN COc1cc(C2=NN(C(C)=O)[C@H](c3ccc(N(C)C)cc3)C2)cc(OC)c1OC ZINC000064373072 205188502 /nfs/dbraw/zinc/18/85/02/205188502.db2.gz CBQJREWDTKQBAS-IBGZPJMESA-N 0 0 397.475 3.476 1 10 GGCFRN Oc1ccc(-n2c(Cc3nn[nH]n3)ccc2-c2ccc(-n3ccnc3)cc2)cc1 ZINC000068201309 205271462 /nfs/dbraw/zinc/27/14/62/205271462.db2.gz RVXVILFRTKQJRY-UHFFFAOYSA-N 0 0 383.415 3.140 1 10 GGCFRN Oc1ccc(-n2c(CCc3nn[nH]n3)ccc2-c2ccc(-n3ccnc3)cc2)cc1 ZINC000068201299 205271702 /nfs/dbraw/zinc/27/17/02/205271702.db2.gz HKRGIGIXHDPRJV-UHFFFAOYSA-N 0 0 397.442 3.334 1 10 GGCFRN CCOC(=O)c1c2ccc(Br)cn2c2c1C(=O)c1cccnc1C2=O ZINC000072119636 205305036 /nfs/dbraw/zinc/30/50/36/205305036.db2.gz XYNOFOVGDNVDOF-UHFFFAOYSA-N 0 0 399.200 3.049 1 10 GGCFRN O=[N+]([O-])c1cc(C[NH+]2CCN(c3ccc(F)cc3)CC2)c([O-])c2ncccc12 ZINC000084603592 136174976 /nfs/dbraw/zinc/17/49/76/136174976.db2.gz PXRPVILOLZPQLK-UHFFFAOYSA-N 0 0 382.395 3.310 1 10 GGCFRN CCNC(=O)Oc1ccc2c(c1)C(=O)N1CCc3c4ccccc4[nH]c3[C@@H]1N2C ZINC000169341030 136197126 /nfs/dbraw/zinc/19/71/26/136197126.db2.gz SFIBKJIWAVKWLQ-HXUWFJFHSA-N 0 0 390.443 3.423 1 10 GGCFRN CCNC(=O)Oc1ccc2c(c1)C(=O)N1CCc3c4ccccc4[nH]c3[C@H]1N2C ZINC000169341032 136197159 /nfs/dbraw/zinc/19/71/59/136197159.db2.gz SFIBKJIWAVKWLQ-FQEVSTJZSA-N 0 0 390.443 3.423 1 10 GGCFRN C/C=C(\C)C(=O)O[C@H]1C2=C(C)[C@@H](OC)O[C@@]2(OC)C[C@@H]2CC[C@@H](O)[C@@H](C)[C@@]12C ZINC000015159851 574413830 /nfs/dbraw/zinc/41/38/30/574413830.db2.gz MEKWGZJWKCYLQM-HVGNKZGASA-N 0 0 394.508 3.343 1 10 endogenous,in-man GGCFRN CCc1ccc2c(O)c3c(cc2c1C(=O)OC)C(=O)c1c(O)ccc(O)c1C3=O ZINC000004165473 206260675 /nfs/dbraw/zinc/26/06/75/206260675.db2.gz DIAOGWYBBJCPAD-UHFFFAOYSA-N 0 0 392.363 3.081 3 10 in-vitro GGCFRN O=C(c1ccccc1)C(C(=O)c1ccccc1)C1(O)C(=O)c2ccccc2C1=O ZINC000018086923 207092755 /nfs/dbraw/zinc/09/27/55/207092755.db2.gz XKDMAXQFOGQBEO-UHFFFAOYSA-N 0 0 384.387 3.179 1 10 GGCFRN c1cc(N2CCCC2)ccc1[C@@H](c1nnnn1C1CCCCC1)N1CCOCC1 ZINC000019332653 207116761 /nfs/dbraw/zinc/11/67/61/207116761.db2.gz FHSDHYWTCZJBET-NRFANRHFSA-N 0 0 396.539 3.200 3 10 GGCFRN COc1cc(C2=NN(C(C)=O)[C@@H](c3ccc(N(C)C)cc3)C2)cc(OC)c1OC ZINC000058583638 207781220 /nfs/dbraw/zinc/78/12/20/207781220.db2.gz CBQJREWDTKQBAS-LJQANCHMSA-N 0 0 397.475 3.476 1 10 GGCFRN COC(=O)[C@@H]1C[C@H]2c3c4ccccc4[nH]c3C[C@@H](C1=O)N2Cc1ccccc1O ZINC000071329124 207939332 /nfs/dbraw/zinc/93/93/32/207939332.db2.gz FMBXXQLSMYIJSI-MNEFBYGVSA-N 0 0 390.439 3.104 1 10 GGCFRN O=C(c1ccc([N+](=O)[O-])o1)N1N=C(c2cccnc2)C[C@@H]1c1ccccc1O ZINC000071294535 207934700 /nfs/dbraw/zinc/93/47/00/207934700.db2.gz HLSXAUPSRRLUKO-OAHLLOKOSA-N 0 0 378.344 3.280 1 10 GGCFRN COCCOc1cc2ncnc(Sc3nccs3)c2cc1OCCOC ZINC000084738956 208098927 /nfs/dbraw/zinc/09/89/27/208098927.db2.gz OAUOQTXBUKUGDV-UHFFFAOYSA-N 0 0 393.490 3.288 1 10 GGCFRN COC(=O)N1C2(C=C[C@@]1(C)C(=O)NCc1ccc(N(C)C)cc1)CCCCC2 ZINC000007992832 221022965 /nfs/dbraw/zinc/02/29/65/221022965.db2.gz ZLGMSSKIPRLBAC-NRFANRHFSA-N 0 0 385.508 3.469 1 10 GGCFRN COc1ccc(N2CCN(Cc3ccc4oc(=O)cc(OC)c4c3)CC2)cc1 ZINC000040834506 132407933 /nfs/dbraw/zinc/40/79/33/132407933.db2.gz DJDQKHQRGCLRAU-UHFFFAOYSA-N 0 0 380.444 3.132 1 10 GGCFRN COc1cc(C(C)=O)cc(CN2CCN(c3ccc(C(C)=O)cc3)CC2)c1O ZINC000066074091 136164299 /nfs/dbraw/zinc/16/42/99/136164299.db2.gz RRXYLJQPSNGXFU-UHFFFAOYSA-N 0 0 382.460 3.128 1 10 GGCFRN CN1c2ccccc2C(=O)N2CCc3c4cc(OC[C@@H]5CO5)ccc4[nH]c3[C@H]12 ZINC000095555448 136181868 /nfs/dbraw/zinc/18/18/68/136181868.db2.gz AWBULLZOOPODCP-SPLOXXLWSA-N 0 0 375.428 3.092 1 10 GGCFRN COc1ccc2c(c1OC)C[N+]1([O-])CCc3cc(OC)c(OC)c(O)c3[C@H]1C2 ZINC000013383095 717107688 /nfs/dbraw/zinc/10/76/88/717107688.db2.gz HHYXOLOVKHVSIP-JGHKVMFLSA-N 0 0 387.432 3.095 1 10 GGCFRN COc1cc2c(cc1OC)c1c(O)c(O)ccc1c1c2C[N+]2([O-])CCC[C@H]2[C@H]1O ZINC000085949686 717137271 /nfs/dbraw/zinc/13/72/71/717137271.db2.gz HDRPPSHMYKNMCX-DNRBXSNLSA-N 0 0 397.427 3.445 1 10 GGCFRN c1cc(N2CCCC2)ccc1[C@H](c1nnnn1C1CCCCC1)N1CCOCC1 ZINC000019332658 210241200 /nfs/dbraw/zinc/24/12/00/210241200.db2.gz FHSDHYWTCZJBET-OAQYLSRUSA-N 0 0 396.539 3.200 3 10 GGCFRN O=Cc1ccc([O-])c(C[NH+]2CCN(c3ccnc4cc(Cl)ccc43)CC2)c1O ZINC000014980186 210137760 /nfs/dbraw/zinc/13/77/60/210137760.db2.gz IGMXJWGYCYRLJZ-UHFFFAOYSA-N 0 0 397.862 3.434 1 10 GGCFRN CC(C)=C(CO)C[C@@]12O[C@]1(C(=O)OC1CCCCC1)C(=O)c1ccccc1C2=O ZINC000085592760 291124694 /nfs/dbraw/zinc/12/46/94/291124694.db2.gz OEHZIHMQTHMCMM-GOTSBHOMSA-N 0 0 398.455 3.168 1 10 biogenic,in-vitro GGCFRN COc1cc(C2(c3ccc(N)c(OC)c3)C(=O)c3ccccc3C2=O)ccc1N ZINC000098082475 211377443 /nfs/dbraw/zinc/37/74/43/211377443.db2.gz CNMIXGCPYVWTSE-UHFFFAOYSA-N 0 0 388.423 3.234 1 10 GGCFRN CC(C)n1cnc2c1nc(NCCC(C)(C)O)nc2NCc1ccccc1O ZINC000095602155 211283096 /nfs/dbraw/zinc/28/30/96/211283096.db2.gz IXTWXNBAVMLHDT-UHFFFAOYSA-N 0 0 384.484 3.298 1 10 GGCFRN O=C1c2ccccc2-c2c1c1ccc(Br)cc1c(=O)n2CCCO ZINC000095582235 211279904 /nfs/dbraw/zinc/27/99/04/211279904.db2.gz ZNMCUTNRNBMJJO-UHFFFAOYSA-N 0 0 384.229 3.358 1 10 GGCFRN COc1cc(C(=O)Nc2ccc(Br)cc2[N+](=O)[O-])cc(O)c1O ZINC000073197767 211125702 /nfs/dbraw/zinc/12/57/02/211125702.db2.gz UTDYISBJQQHLHF-UHFFFAOYSA-N 0 0 383.154 3.029 1 10 GGCFRN Clc1cccc(N2Cc3cnnn3-c3ccc(N4CCOCC4)cc3C2)c1 ZINC000072139509 211074308 /nfs/dbraw/zinc/07/43/08/211074308.db2.gz TYMKJQVTQRRUSB-UHFFFAOYSA-N 0 0 381.867 3.278 3 10 GGCFRN O=c1c(O)ccc2oc(C[NH2+]Cc3ccc(Br)cc3)cc([O-])c1-2 ZINC000071331822 211047424 /nfs/dbraw/zinc/04/74/24/211047424.db2.gz VCYGXQJJERLNSC-UHFFFAOYSA-N 0 0 376.206 3.257 1 10 GGCFRN CCOc1ccc(-c2c3c(nc4[nH]c(=O)[nH]c(=O)c42)-c2ccccc2C3=O)cc1 ZINC000071329445 211045176 /nfs/dbraw/zinc/04/51/76/211045176.db2.gz JPVUUQJZKKUTMP-UHFFFAOYSA-N 0 0 385.379 3.301 1 10 GGCFRN NC1=NC(=O)C(=C2CCNC(=O)c3[nH]c4c(-c5ccccc5)csc4c32)S1 ZINC000040420457 221922810 /nfs/dbraw/zinc/92/28/10/221922810.db2.gz WKKSGEJGZGUJFU-GDNBJRDFSA-N 0 0 394.481 3.329 1 10 GGCFRN CCOC(=O)Cn1c2ccccc2c2c1[C@@H]1N(C)c3ccccc3C(=O)N1CC2 ZINC000064447996 535762113 /nfs/dbraw/zinc/76/21/13/535762113.db2.gz AWJBESKRLWTUMV-JOCHJYFZSA-N 0 0 389.455 3.351 1 10 GGCFRN CCOC(=O)Cn1c2ccccc2c2c1[C@H]1N(C)c3ccccc3C(=O)N1CC2 ZINC000064447997 535762223 /nfs/dbraw/zinc/76/22/23/535762223.db2.gz AWJBESKRLWTUMV-QFIPXVFZSA-N 0 0 389.455 3.351 1 10 GGCFRN COc1cc(CC[C@@H]2C[C@H](O)C[C@H](c3cc(O)c(O)c(OC)c3)O2)ccc1O ZINC000013340614 221266013 /nfs/dbraw/zinc/26/60/13/221266013.db2.gz YYPVGAJJYQQFMX-HDMKZQKVSA-N 0 0 390.432 3.034 1 10 endogenous,in-man GGCFRN CN1c2ccccc2C(=O)N2CCc3c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[nH]c3[C@@H]12 ZINC000095555631 136181837 /nfs/dbraw/zinc/18/18/37/136181837.db2.gz MNEKLQPLEVYQNS-SFHVURJKSA-N 0 0 393.359 3.131 1 10 GGCFRN CC(=O)c1ccc(N2CC[NH+](Cc3c([O-])ccc4ccc(=O)oc43)CC2)cc1 ZINC000029063954 221689460 /nfs/dbraw/zinc/68/94/60/221689460.db2.gz JRHZZJAZMHONLN-UHFFFAOYSA-N 0 0 378.428 3.023 1 10 GGCFRN Cc1ccc([S@@](=O)Cc2nc3c(ccc(O)c3Cn3ccnc3)n2C)cc1 ZINC000064549448 222074022 /nfs/dbraw/zinc/07/40/22/222074022.db2.gz PLSVFBHBYKAJLR-HHHXNRCGSA-N 0 0 380.473 3.140 1 10 GGCFRN CCOC(=O)c1c2ccc(C)cn2c2c1C(=O)c1sc(C(=O)OC)cc1C2=O ZINC000084711336 222321605 /nfs/dbraw/zinc/32/16/05/222321605.db2.gz RVTRKWSFNMRVNE-UHFFFAOYSA-N 0 0 397.408 3.048 1 10 GGCFRN COC(=O)c1cc2c(s1)C(=O)c1c(C(C)=O)c3ccc(Cl)cn3c1C2=O ZINC000084711328 222321846 /nfs/dbraw/zinc/32/18/46/222321846.db2.gz ASGVQFCAILCDAS-UHFFFAOYSA-N 0 0 387.800 3.419 1 10 GGCFRN Nc1ccc(Nc2nnc(-c3cccc(S(N)(=O)=O)c3)c3ccccc32)cc1 ZINC000095590820 222357821 /nfs/dbraw/zinc/35/78/21/222357821.db2.gz WPAWKHWQSURIPJ-UHFFFAOYSA-N 0 0 391.456 3.270 1 10 GGCFRN C/C=C(\C)C(=O)O[C@H]1C2=C(C)[C@H](OC)O[C@@]2(OC)C[C@@H]2CC[C@@H](O)[C@@H](C)[C@@]12C ZINC000015159850 574413815 /nfs/dbraw/zinc/41/38/15/574413815.db2.gz MEKWGZJWKCYLQM-FENYMKNRSA-N 0 0 394.508 3.343 1 10 endogenous,in-man GGCFRN C/C=C(\C)C(=O)O[C@H]1C2=C(C)[C@@H](OC)O[C@]2(OC)C[C@@H]2CC[C@@H](O)[C@@H](C)[C@@]12C ZINC000015159853 574413844 /nfs/dbraw/zinc/41/38/44/574413844.db2.gz MEKWGZJWKCYLQM-ADGFQLDPSA-N 0 0 394.508 3.343 1 10 endogenous,in-man GGCFRN