smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC)c1ccc(/C=C2/C(=O)NC(=O)N(C3CCCCC3)C2=O)cc1 ZINC000001233290 203995508 /nfs/dbraw/zinc/99/55/08/203995508.db2.gz YZGMMKKSMUKBLU-JXAWBTAJSA-N 0 1 369.465 3.327 10 10 FGCEMN C[C@@H](N[C@@H](C)c1cc(Br)ccc1O)c1nnc2n1CCCC2 ZINC000185585103 495632625 /nfs/dbraw/zinc/63/26/25/495632625.db2.gz SKMOEDHAKQBNBY-WDEREUQCSA-N 0 1 365.275 3.494 10 10 FGCEMN COCc1nc2n(n1)CCC[C@@H]2N[C@H](C)c1ccc2ccccc2c1O ZINC000185775275 495722074 /nfs/dbraw/zinc/72/20/74/495722074.db2.gz VYGAOECMJFRURK-DYVFJYSZSA-N 0 1 352.438 3.469 10 10 FGCEMN Cc1nc2n(n1)CCC[C@H]2N[C@H](C)c1ccc(Br)cc1O ZINC000186097239 495854343 /nfs/dbraw/zinc/85/43/43/495854343.db2.gz UYAYGAKUJVVSJV-NOZJJQNGSA-N 0 1 351.248 3.240 10 10 FGCEMN CCCC(=O)N[C@@H]1CCC[N@@H+](Cc2cccc(Br)c2[O-])C1 ZINC000092708460 700440259 /nfs/dbraw/zinc/44/02/59/700440259.db2.gz MWBNOUVSDLCQFJ-CYBMUJFWSA-N 0 1 355.276 3.035 10 10 FGCEMN Cc1nccn1C[C@H]1CCC[N@H+]1Cc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000180124394 705729351 /nfs/dbraw/zinc/72/93/51/705729351.db2.gz KNBNBTNUPQSMMF-CQSZACIVSA-N 0 1 350.806 3.123 10 10 FGCEMN C/C=C\COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(N(CC)CC)cc1 ZINC000033398757 494060265 /nfs/dbraw/zinc/06/02/65/494060265.db2.gz LMWOVQPGLVEABC-GNJLHFKMSA-N 0 1 357.454 3.280 10 10 FGCEMN Cc1ccc([C@H](C)N[C@H](CC(C)C)c2nc(-c3nc[nH]n3)no2)c(O)c1 ZINC000186364474 495965164 /nfs/dbraw/zinc/96/51/64/495965164.db2.gz AJMQJTGEQUOTDG-GXTWGEPZSA-N 0 1 356.430 3.307 10 10 FGCEMN CCO[P@@H](=O)[C@@H]([NH3+])c1c(Br)ccc(Br)c1[O-] ZINC000382740797 499546059 /nfs/dbraw/zinc/54/60/59/499546059.db2.gz KQONBNQTNAFSFJ-SECBINFHSA-N 0 1 372.981 3.386 10 10 FGCEMN CCc1nc2n(n1)CCC[C@H]2N[C@@H](C)c1ccc(Br)cc1O ZINC000185683252 495678741 /nfs/dbraw/zinc/67/87/41/495678741.db2.gz UUKCDZWHQLXNFX-GXFFZTMASA-N 0 1 365.275 3.494 10 10 FGCEMN CCO[C@@H]1C[C@@H]([NH2+]Cc2cc(Br)ccc2[O-])C12CCOCC2 ZINC000185672954 495674288 /nfs/dbraw/zinc/67/42/88/495674288.db2.gz RGOZYCHCMAYJAU-HZPDHXFCSA-N 0 1 370.287 3.219 10 10 FGCEMN COc1ccc(C=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1O ZINC000001197604 132380994 /nfs/dbraw/zinc/38/09/94/132380994.db2.gz MAAMEHFIPKSHGS-NTEUORMPSA-N 0 1 368.414 3.381 10 10 FGCEMN C[C@H](N[C@@H](C)c1ccc(Br)cc1O)c1nnc2n1CCCC2 ZINC000185586175 495632584 /nfs/dbraw/zinc/63/25/84/495632584.db2.gz BHPLXJSLBNHVSS-QWRGUYRKSA-N 0 1 365.275 3.494 10 10 FGCEMN Cc1cc(Br)cc([C@@H](C)N[C@H]2CCCn3ncnc32)c1O ZINC000187286120 496377055 /nfs/dbraw/zinc/37/70/55/496377055.db2.gz PFXRNLNZDNSBPT-MFKMUULPSA-N 0 1 351.248 3.240 10 10 FGCEMN [O-]c1c(Br)cccc1C[N@H+]1CC[C@@H](CNc2ccccn2)C1 ZINC000092812717 700441361 /nfs/dbraw/zinc/44/13/61/700441361.db2.gz QCONIARSMDLTSR-ZDUSSCGKSA-N 0 1 362.271 3.484 10 10 FGCEMN [O-]c1ccc(Br)cc1C[N@@H+]1C[C@@H](c2ccsc2)[C@H](CO)C1 ZINC000190286074 497424666 /nfs/dbraw/zinc/42/46/66/497424666.db2.gz YSFVWXUBYBSPMH-ZFWWWQNUSA-N 0 1 368.296 3.424 10 10 FGCEMN [O-]c1ccc(Br)cc1C[N@H+]1C[C@@H](c2ccsc2)[C@H](CO)C1 ZINC000190286074 497424672 /nfs/dbraw/zinc/42/46/72/497424672.db2.gz YSFVWXUBYBSPMH-ZFWWWQNUSA-N 0 1 368.296 3.424 10 10 FGCEMN O=[N+]([O-])c1cc(Cl)cc(C[N@H+]2CC[C@@H](CNc3ccccn3)C2)c1[O-] ZINC000092812568 700441485 /nfs/dbraw/zinc/44/14/85/700441485.db2.gz AARIVUPTJAPRGN-LBPRGKRZSA-N 0 1 362.817 3.283 10 10 FGCEMN Oc1c(Br)cccc1CN1CCO[C@@H](c2nccs2)C1 ZINC000092831675 700441986 /nfs/dbraw/zinc/44/19/86/700441986.db2.gz YZQSURBTBLTGIC-GFCCVEGCSA-N 0 1 355.257 3.185 10 10 FGCEMN COc1cc(O)c(C[N@H+]2CCC[C@H]2C[C@@H](O)c2ccccc2)cc1OC ZINC000245852007 497551210 /nfs/dbraw/zinc/55/12/10/497551210.db2.gz MPADAVJPXGOWGL-ZWKOTPCHSA-N 0 1 357.450 3.498 10 10 FGCEMN O=C1NC(=S)N(c2cccc(Cl)c2)C(=O)C1=Cc1ccc(O)cc1O ZINC000083330505 700347089 /nfs/dbraw/zinc/34/70/89/700347089.db2.gz ZVDZBKMYYYDZNI-MLPAPPSSSA-N 0 1 374.805 3.423 10 10 FGCEMN Cc1cc(Br)cc([C@@H](C)N[C@@H]2CCCn3ncnc32)c1O ZINC000187286088 496376785 /nfs/dbraw/zinc/37/67/85/496376785.db2.gz PFXRNLNZDNSBPT-ZWNOBZJWSA-N 0 1 351.248 3.240 10 10 FGCEMN Cc1cnn([C@@H]2CCC[N@@H+](Cc3cccc(Br)c3[O-])C2)c1 ZINC000123050805 700699459 /nfs/dbraw/zinc/69/94/59/700699459.db2.gz GPNCPMAEGWOXEU-CQSZACIVSA-N 0 1 350.260 3.497 10 10 FGCEMN Cc1nc(C[C@@H]2CCC[N@@H+](Cc3cc(Cl)cc([N+](=O)[O-])c3[O-])C2)no1 ZINC000092813896 494761575 /nfs/dbraw/zinc/76/15/75/494761575.db2.gz LLABRLRURVDTOV-NSHDSACASA-N 0 1 366.805 3.100 10 10 FGCEMN Cn1cc(CN2CCC[N@@H+](Cc3cc(Cl)cc(Cl)c3[O-])CC2)cn1 ZINC000121572811 700675742 /nfs/dbraw/zinc/67/57/42/700675742.db2.gz GWHWMBLFNFASBS-UHFFFAOYSA-N 0 1 369.296 3.140 10 10 FGCEMN Cn1cc(C[N@@H+]2CCCN(Cc3cc(Cl)cc(Cl)c3[O-])CC2)cn1 ZINC000121572811 700675743 /nfs/dbraw/zinc/67/57/43/700675743.db2.gz GWHWMBLFNFASBS-UHFFFAOYSA-N 0 1 369.296 3.140 10 10 FGCEMN Cn1cc(C[N@H+]2CCCN(Cc3cc(Cl)cc(Cl)c3[O-])CC2)cn1 ZINC000121572811 700675744 /nfs/dbraw/zinc/67/57/44/700675744.db2.gz GWHWMBLFNFASBS-UHFFFAOYSA-N 0 1 369.296 3.140 10 10 FGCEMN Cc1cnn([C@@H]2CCC[N@@H+](Cc3cc(Cl)cc([N+](=O)[O-])c3[O-])C2)c1 ZINC000123008473 700698890 /nfs/dbraw/zinc/69/88/90/700698890.db2.gz AIXUGZRGLBJTPR-CQSZACIVSA-N 0 1 350.806 3.296 10 10 FGCEMN Cc1ccc([C@H](C)N[C@@H](CC(C)C)c2nc(-c3nc[nH]n3)no2)c(O)c1 ZINC000186364439 495965369 /nfs/dbraw/zinc/96/53/69/495965369.db2.gz AJMQJTGEQUOTDG-JSGCOSHPSA-N 0 1 356.430 3.307 10 10 FGCEMN COCc1nc2n(n1)CCC[C@H]2N[C@H](C)c1cc2c(cc1O)CCCC2 ZINC000185775531 495721740 /nfs/dbraw/zinc/72/17/40/495721740.db2.gz WNLZJNSBBXJSAY-CXAGYDPISA-N 0 1 356.470 3.195 10 10 FGCEMN Cc1nc2n(n1)CCC[C@H]2N[C@@H](C)c1ccc(Br)cc1O ZINC000186097207 495853991 /nfs/dbraw/zinc/85/39/91/495853991.db2.gz UYAYGAKUJVVSJV-TVQRCGJNSA-N 0 1 351.248 3.240 10 10 FGCEMN CCOC(=O)c1cnn2c1[nH]c(CN[C@@H](C)c1cccc(Cl)c1)cc2=O ZINC000181414083 496385875 /nfs/dbraw/zinc/38/58/75/496385875.db2.gz WMCJWYUBBCYJPL-NSHDSACASA-N 0 1 374.828 3.116 10 10 FGCEMN CCc1nc2n(n1)CCC[C@H]2N[C@H](C)c1cc(Br)ccc1O ZINC000185682271 495678667 /nfs/dbraw/zinc/67/86/67/495678667.db2.gz BZKJYGULLZKSEE-ZWNOBZJWSA-N 0 1 365.275 3.494 10 10 FGCEMN Cc1ccc(O)c([C@H](C)N[C@H](CC(C)C)c2nc(-c3nc[nH]n3)no2)c1 ZINC000186363864 495965404 /nfs/dbraw/zinc/96/54/04/495965404.db2.gz USUOSCTUBOVEDO-GXTWGEPZSA-N 0 1 356.430 3.307 10 10 FGCEMN COC(=O)[C@@H](NCc1cccc(Br)c1O)c1ccccc1 ZINC000050507649 695903815 /nfs/dbraw/zinc/90/38/15/695903815.db2.gz SOIYSSTUUGJBDZ-AWEZNQCLSA-N 0 1 350.212 3.159 10 10 FGCEMN Cc1ccc(N2NC(=O)/C(=C/c3cc4c(cc3Cl)OCO4)C2=O)cc1C ZINC000005417247 207099861 /nfs/dbraw/zinc/09/98/61/207099861.db2.gz WNMHJUTWXNPPLZ-NSIKDUERSA-N 0 1 370.792 3.147 10 10 FGCEMN C[C@@H](N[C@@H](C)c1nnc2n1CCCC2)c1ccc(Br)cc1O ZINC000185586191 495632932 /nfs/dbraw/zinc/63/29/32/495632932.db2.gz BHPLXJSLBNHVSS-MNOVXSKESA-N 0 1 365.275 3.494 10 10 FGCEMN C[C@@H](N[C@H](C)c1ccc(Br)cc1O)c1nnc2n1CCCC2 ZINC000185586232 495634398 /nfs/dbraw/zinc/63/43/98/495634398.db2.gz BHPLXJSLBNHVSS-GHMZBOCLSA-N 0 1 365.275 3.494 10 10 FGCEMN COc1ccc(O)c([C@H](C)N[C@H](CC(C)C)c2nc(-c3nc[nH]n3)no2)c1 ZINC000186363992 495965753 /nfs/dbraw/zinc/96/57/53/495965753.db2.gz BCRHWSZAKBWUHS-SMDDNHRTSA-N 0 1 372.429 3.007 10 10 FGCEMN CC[C@H](N[C@@H]1CCCn2ncnc21)c1cc(Br)ccc1O ZINC000156276682 496205105 /nfs/dbraw/zinc/20/51/05/496205105.db2.gz JXVJIDYDQCVLNG-QWHCGFSZSA-N 0 1 351.248 3.322 10 10 FGCEMN C[C@H](N[C@@H](C)c1cc(Br)ccc1O)c1nnc2n1CCCC2 ZINC000185585061 495632756 /nfs/dbraw/zinc/63/27/56/495632756.db2.gz SKMOEDHAKQBNBY-QWRGUYRKSA-N 0 1 365.275 3.494 10 10 FGCEMN CCCCOC[C@H](O)C[N@H+](CC)Cc1cc(Br)ccc1[O-] ZINC000195180339 713547986 /nfs/dbraw/zinc/54/79/86/713547986.db2.gz XTGBUUKYFOYOJG-OAHLLOKOSA-N 0 1 360.292 3.154 10 10 FGCEMN CCCCOC[C@H](O)C[N@@H+](CC)Cc1cc(Br)ccc1[O-] ZINC000195180339 713547989 /nfs/dbraw/zinc/54/79/89/713547989.db2.gz XTGBUUKYFOYOJG-OAHLLOKOSA-N 0 1 360.292 3.154 10 10 FGCEMN COc1ccc(O)c([C@H](C)N[C@@H](CC(C)C)c2nc(-c3nc[nH]n3)no2)c1 ZINC000186363974 495965628 /nfs/dbraw/zinc/96/56/28/495965628.db2.gz BCRHWSZAKBWUHS-FZMZJTMJSA-N 0 1 372.429 3.007 10 10 FGCEMN Cc1csc([C@@H]2CN(Cc3cccc(Br)c3O)CCO2)n1 ZINC000092790102 700441626 /nfs/dbraw/zinc/44/16/26/700441626.db2.gz WGDCOCSUGGEVKU-ZDUSSCGKSA-N 0 1 369.284 3.493 10 10 FGCEMN CCc1nc2n(n1)CCC[C@@H]2N[C@@H](C)c1cc(Br)ccc1O ZINC000185682217 495676719 /nfs/dbraw/zinc/67/67/19/495676719.db2.gz BZKJYGULLZKSEE-GWCFXTLKSA-N 0 1 365.275 3.494 10 10 FGCEMN CCn1cnnc1[C@H]1CCC[N@H+](Cc2cc(Cl)cc(C(C)=O)c2[O-])C1 ZINC000177094824 495923199 /nfs/dbraw/zinc/92/31/99/495923199.db2.gz XVMCLYQXKNYOLB-ZDUSSCGKSA-N 0 1 362.861 3.239 10 10 FGCEMN CCn1cnnc1[C@H]1CCC[N@@H+](Cc2cc(Cl)cc(C(C)=O)c2[O-])C1 ZINC000177094824 495923204 /nfs/dbraw/zinc/92/32/04/495923204.db2.gz XVMCLYQXKNYOLB-ZDUSSCGKSA-N 0 1 362.861 3.239 10 10 FGCEMN COc1ccc(O)c([C@@H](C)N[C@H](CC(C)C)c2nc(-c3nc[nH]n3)no2)c1 ZINC000186364033 495965432 /nfs/dbraw/zinc/96/54/32/495965432.db2.gz BCRHWSZAKBWUHS-BXUZGUMPSA-N 0 1 372.429 3.007 10 10 FGCEMN Cc1nc(C)n(C[C@H]2CCC[N@@H+](Cc3c([O-])ccc(Cl)c3F)C2)n1 ZINC000191341261 496731694 /nfs/dbraw/zinc/73/16/94/496731694.db2.gz CUFNPXAJNFCFRK-ZDUSSCGKSA-N 0 1 352.841 3.305 10 10 FGCEMN CCCn1cc(CN2CCC[N@H+](Cc3cc(Cl)ccc3[O-])CC2)cn1 ZINC000121669573 700677529 /nfs/dbraw/zinc/67/75/29/700677529.db2.gz XVXUKXKZCSVHJO-UHFFFAOYSA-N 0 1 362.905 3.360 10 10 FGCEMN CCCn1cc(CN2CCC[N@@H+](Cc3cc(Cl)ccc3[O-])CC2)cn1 ZINC000121669573 700677531 /nfs/dbraw/zinc/67/75/31/700677531.db2.gz XVXUKXKZCSVHJO-UHFFFAOYSA-N 0 1 362.905 3.360 10 10 FGCEMN Cc1cnn([C@H]2CCC[N@@H+](Cc3cccc(Br)c3[O-])C2)c1 ZINC000123051048 700699561 /nfs/dbraw/zinc/69/95/61/700699561.db2.gz GPNCPMAEGWOXEU-AWEZNQCLSA-N 0 1 350.260 3.497 10 10 FGCEMN Cc1ccc(O)c([C@@H](C)N[C@H](CC(C)C)c2nc(-c3nc[nH]n3)no2)c1 ZINC000186363844 495965915 /nfs/dbraw/zinc/96/59/15/495965915.db2.gz USUOSCTUBOVEDO-TZMCWYRMSA-N 0 1 356.430 3.307 10 10 FGCEMN Cn1nccc1C1CC[NH+](Cc2cc(Br)ccc2[O-])CC1 ZINC000092810223 494755966 /nfs/dbraw/zinc/75/59/66/494755966.db2.gz HAQVIYCSQNDCBT-UHFFFAOYSA-N 0 1 350.260 3.268 10 10 FGCEMN COCc1nc2n(n1)CCC[C@H]2N[C@@H](C)c1ccc2ccccc2c1O ZINC000185775213 495721689 /nfs/dbraw/zinc/72/16/89/495721689.db2.gz VYGAOECMJFRURK-SUMWQHHRSA-N 0 1 352.438 3.469 10 10 FGCEMN CCc1nc2n(n1)CCC[C@H]2N[C@@H](C)c1cc(Br)ccc1O ZINC000185682233 495677057 /nfs/dbraw/zinc/67/70/57/495677057.db2.gz BZKJYGULLZKSEE-GXFFZTMASA-N 0 1 365.275 3.494 10 10 FGCEMN Cc1nccn1C[C@@H]1CCC[N@H+]1Cc1cccc(Br)c1[O-] ZINC000180128343 705729285 /nfs/dbraw/zinc/72/92/85/705729285.db2.gz QPBVAGYYQDDGOB-AWEZNQCLSA-N 0 1 350.260 3.324 10 10 FGCEMN Cc1nc(CN2CCC[N@@H+](Cc3cc(Cl)cc(Cl)c3[O-])CC2)no1 ZINC000179213210 496713920 /nfs/dbraw/zinc/71/39/20/496713920.db2.gz IBEWCXGDMHCKBF-UHFFFAOYSA-N 0 1 371.268 3.098 10 10 FGCEMN C[C@@H](N[C@@H](C)c1ccc(Br)cc1O)c1nnc2n1CCCC2 ZINC000185586212 495633807 /nfs/dbraw/zinc/63/38/07/495633807.db2.gz BHPLXJSLBNHVSS-WDEREUQCSA-N 0 1 365.275 3.494 10 10 FGCEMN Cc1cnn([C@H]2CCC[N@@H+](Cc3cc(Cl)cc([N+](=O)[O-])c3[O-])C2)c1 ZINC000123008682 700698751 /nfs/dbraw/zinc/69/87/51/700698751.db2.gz AIXUGZRGLBJTPR-AWEZNQCLSA-N 0 1 350.806 3.296 10 10 FGCEMN CCc1nc2n(n1)CCC[C@H]2N[C@H](C)c1ccc(Br)cc1O ZINC000185683289 495678213 /nfs/dbraw/zinc/67/82/13/495678213.db2.gz UUKCDZWHQLXNFX-ZWNOBZJWSA-N 0 1 365.275 3.494 10 10 FGCEMN COCc1nc2n(n1)CCC[C@@H]2N[C@H](C)c1cc2c(cc1O)CCCC2 ZINC000185775571 495721882 /nfs/dbraw/zinc/72/18/82/495721882.db2.gz WNLZJNSBBXJSAY-DYVFJYSZSA-N 0 1 356.470 3.195 10 10 FGCEMN Cc1cc(Br)cc([C@H](C)N[C@H]2CCCn3ncnc32)c1O ZINC000187286141 496376726 /nfs/dbraw/zinc/37/67/26/496376726.db2.gz PFXRNLNZDNSBPT-GWCFXTLKSA-N 0 1 351.248 3.240 10 10 FGCEMN Cc1cc(/C=C2/C(=O)NC(=S)N(c3cccc(C)c3C)C2=O)c(C)n1C ZINC000004473943 493877346 /nfs/dbraw/zinc/87/73/46/493877346.db2.gz GPEHVQMXTUXNGC-YBEGLDIGSA-N 0 1 367.474 3.090 10 10 FGCEMN Cc1nc(C[C@H]2CCC[N@H+](Cc3cc(Br)ccc3[O-])C2)no1 ZINC000092813663 494760666 /nfs/dbraw/zinc/76/06/66/494760666.db2.gz MZCUCKKPNJPDQK-GFCCVEGCSA-N 0 1 366.259 3.301 10 10 FGCEMN Cc1nc(C[C@H]2CCC[N@@H+](Cc3cc(Br)ccc3[O-])C2)no1 ZINC000092813663 494760673 /nfs/dbraw/zinc/76/06/73/494760673.db2.gz MZCUCKKPNJPDQK-GFCCVEGCSA-N 0 1 366.259 3.301 10 10 FGCEMN CCn1cnnc1[C@@H]1CCC[N@H+](Cc2cc(Cl)cc(C(C)=O)c2[O-])C1 ZINC000177094808 495923543 /nfs/dbraw/zinc/92/35/43/495923543.db2.gz XVMCLYQXKNYOLB-CYBMUJFWSA-N 0 1 362.861 3.239 10 10 FGCEMN CCn1cnnc1[C@@H]1CCC[N@@H+](Cc2cc(Cl)cc(C(C)=O)c2[O-])C1 ZINC000177094808 495923546 /nfs/dbraw/zinc/92/35/46/495923546.db2.gz XVMCLYQXKNYOLB-CYBMUJFWSA-N 0 1 362.861 3.239 10 10 FGCEMN Cc1ccc([C@@H](C)N[C@H](CC(C)C)c2nc(-c3nc[nH]n3)no2)c(O)c1 ZINC000186364454 495965666 /nfs/dbraw/zinc/96/56/66/495965666.db2.gz AJMQJTGEQUOTDG-TZMCWYRMSA-N 0 1 356.430 3.307 10 10 FGCEMN COc1cc(O)c(C[N@H+]2CCC[C@@H]2C[C@@H](O)c2ccccc2)cc1OC ZINC000245852002 497551175 /nfs/dbraw/zinc/55/11/75/497551175.db2.gz MPADAVJPXGOWGL-QZTJIDSGSA-N 0 1 357.450 3.498 10 10 FGCEMN CCc1nc2n(n1)CCC[C@@H]2N[C@@H](C)c1ccc(Br)cc1O ZINC000185683235 495677879 /nfs/dbraw/zinc/67/78/79/495677879.db2.gz UUKCDZWHQLXNFX-GWCFXTLKSA-N 0 1 365.275 3.494 10 10 FGCEMN CC[C@H](N[C@H]1CCCn2ncnc21)c1cc(Br)ccc1O ZINC000156276911 496204232 /nfs/dbraw/zinc/20/42/32/496204232.db2.gz JXVJIDYDQCVLNG-STQMWFEESA-N 0 1 351.248 3.322 10 10 FGCEMN Nc1ccc(C[N@H+]2Cc3cc(C(F)(F)F)ccc3C[C@@H]2C(=O)[O-])cc1 ZINC000008699757 204339136 /nfs/dbraw/zinc/33/91/36/204339136.db2.gz PFMVZAYJLPMTKQ-MRXNPFEDSA-N 0 1 350.340 3.299 10 10 FGCEMN CC[C@@H](N[C@H]1CCCn2ncnc21)c1cc(Br)ccc1O ZINC000156277023 496204255 /nfs/dbraw/zinc/20/42/55/496204255.db2.gz JXVJIDYDQCVLNG-OLZOCXBDSA-N 0 1 351.248 3.322 10 10 FGCEMN COC(=O)[C@H](NCc1cccc(Br)c1O)c1ccccc1 ZINC000050507648 695903864 /nfs/dbraw/zinc/90/38/64/695903864.db2.gz SOIYSSTUUGJBDZ-CQSZACIVSA-N 0 1 350.212 3.159 10 10 FGCEMN CCc1nc2n(n1)CCC[C@@H]2N[C@H](C)c1ccc(Br)cc1O ZINC000185683272 495677972 /nfs/dbraw/zinc/67/79/72/495677972.db2.gz UUKCDZWHQLXNFX-MFKMUULPSA-N 0 1 365.275 3.494 10 10 FGCEMN C[N@H+](Cc1cc(F)ccc1O)C[C@@H](c1cccs1)N1CCOCC1 ZINC000180113227 705728215 /nfs/dbraw/zinc/72/82/15/705728215.db2.gz OCZRDZFOJKWLQG-INIZCTEOSA-N 0 1 350.459 3.098 10 10 FGCEMN CCCCOC[C@@H](O)C[N@H+](CC)Cc1cc(Br)ccc1[O-] ZINC000195180350 713547930 /nfs/dbraw/zinc/54/79/30/713547930.db2.gz XTGBUUKYFOYOJG-HNNXBMFYSA-N 0 1 360.292 3.154 10 10 FGCEMN CCCCOC[C@@H](O)C[N@@H+](CC)Cc1cc(Br)ccc1[O-] ZINC000195180350 713547932 /nfs/dbraw/zinc/54/79/32/713547932.db2.gz XTGBUUKYFOYOJG-HNNXBMFYSA-N 0 1 360.292 3.154 10 10 FGCEMN CC[C@@H](N[C@H](CC(C)C)c1nc(-c2nc[nH]n2)no1)c1ccccc1O ZINC000157488953 496487807 /nfs/dbraw/zinc/48/78/07/496487807.db2.gz LOXIPMNCANRDFS-ZIAGYGMSSA-N 0 1 356.430 3.388 10 10 FGCEMN CC[C@@]1(C)OC(=CC=C2C(=O)NC(=O)NC2=O)C=C(c2ccccc2)O1 ZINC000004853681 204169511 /nfs/dbraw/zinc/16/95/11/204169511.db2.gz GAGYVANRLKJATI-PMTSLALWSA-N 0 1 354.362 3.217 10 10 FGCEMN Oc1ccc(Br)cc1CN1CCC(Nc2cccnn2)CC1 ZINC000120271971 495340446 /nfs/dbraw/zinc/34/04/46/495340446.db2.gz XIWZSOURZZOAIX-UHFFFAOYSA-N 0 1 363.259 3.021 10 10 FGCEMN CCO[P@@H](=O)[C@@H]([NH3+])c1c([O-])cc(Br)cc1Br ZINC000382740480 499546096 /nfs/dbraw/zinc/54/60/96/499546096.db2.gz JTOTYMOYMBCFKG-SECBINFHSA-N 0 1 372.981 3.386 10 10 FGCEMN Cc1nc(C[C@@H]2CCC[N@H+](Cc3cc(Br)ccc3[O-])C2)no1 ZINC000092813662 494761123 /nfs/dbraw/zinc/76/11/23/494761123.db2.gz MZCUCKKPNJPDQK-LBPRGKRZSA-N 0 1 366.259 3.301 10 10 FGCEMN Cc1nc(C[C@@H]2CCC[N@@H+](Cc3cc(Br)ccc3[O-])C2)no1 ZINC000092813662 494761129 /nfs/dbraw/zinc/76/11/29/494761129.db2.gz MZCUCKKPNJPDQK-LBPRGKRZSA-N 0 1 366.259 3.301 10 10 FGCEMN CC[C@@H](N[C@@H]1CCCn2ncnc21)c1cc(Br)ccc1O ZINC000156276791 496205019 /nfs/dbraw/zinc/20/50/19/496205019.db2.gz JXVJIDYDQCVLNG-CHWSQXEVSA-N 0 1 351.248 3.322 10 10 FGCEMN CC1(C)OC(=O)C(=CNc2ccc(OCc3ccccc3)cc2)C(=O)O1 ZINC000010121501 207294223 /nfs/dbraw/zinc/29/42/23/207294223.db2.gz SCESXTXRALBVDU-UHFFFAOYSA-N 0 1 353.374 3.398 10 10 FGCEMN CCO[C@@H]1C[C@H]([NH2+]Cc2cc(Br)ccc2[O-])C12CCOCC2 ZINC000185672912 495674467 /nfs/dbraw/zinc/67/44/67/495674467.db2.gz RGOZYCHCMAYJAU-JKSUJKDBSA-N 0 1 370.287 3.219 10 10 FGCEMN COCc1nc2n(n1)CCC[C@H]2N[C@H](C)c1ccc2ccccc2c1O ZINC000185775236 495722111 /nfs/dbraw/zinc/72/21/11/495722111.db2.gz VYGAOECMJFRURK-CXAGYDPISA-N 0 1 352.438 3.469 10 10 FGCEMN Cc1nc2n(n1)CCC[C@@H]2N[C@H](C)c1ccc(Br)cc1O ZINC000186097227 495854472 /nfs/dbraw/zinc/85/44/72/495854472.db2.gz UYAYGAKUJVVSJV-RNCFNFMXSA-N 0 1 351.248 3.240 10 10 FGCEMN [O-]c1c(Br)cccc1C[N@H+]1CC[C@H](CNc2ccccn2)C1 ZINC000092812718 700441573 /nfs/dbraw/zinc/44/15/73/700441573.db2.gz QCONIARSMDLTSR-CYBMUJFWSA-N 0 1 362.271 3.484 10 10 FGCEMN Cc1cnn([C@H]2CCCN(Cc3cc(Br)ccc3O)C2)c1 ZINC000122966708 700698204 /nfs/dbraw/zinc/69/82/04/700698204.db2.gz HBYGHBJRIXTZCR-HNNXBMFYSA-N 0 1 350.260 3.497 10 10 FGCEMN COc1cccc(C[N@H+]2C[C@@H]3CC[C@H](NC(=O)OC(C)(C)C)[C@@H]3C2)c1O ZINC000248632951 497064917 /nfs/dbraw/zinc/06/49/17/497064917.db2.gz PONSJOHAQMBTIP-IMJJTQAJSA-N 0 1 362.470 3.136 10 10 FGCEMN C[C@@H](N[C@@H](C)c1nnc2n1CCCC2)c1cc(Br)ccc1O ZINC000185585079 495632954 /nfs/dbraw/zinc/63/29/54/495632954.db2.gz SKMOEDHAKQBNBY-MNOVXSKESA-N 0 1 365.275 3.494 10 10 FGCEMN CCO[C@H]1C[C@H]([NH2+]Cc2cc(Br)ccc2[O-])C12CCOCC2 ZINC000185672933 495673668 /nfs/dbraw/zinc/67/36/68/495673668.db2.gz RGOZYCHCMAYJAU-HOTGVXAUSA-N 0 1 370.287 3.219 10 10 FGCEMN CCCC(=O)N[C@H]1CCC[N@@H+](Cc2cccc(Br)c2[O-])C1 ZINC000092708461 700440052 /nfs/dbraw/zinc/44/00/52/700440052.db2.gz MWBNOUVSDLCQFJ-ZDUSSCGKSA-N 0 1 355.276 3.035 10 10 FGCEMN Cc1ncc(CN2CCN(Cc3cc4c(cc3O)CCCC4)CC2)s1 ZINC000160171707 705246039 /nfs/dbraw/zinc/24/60/39/705246039.db2.gz HMZATNNJZRQTNB-UHFFFAOYSA-N 0 1 357.523 3.354 10 10 FGCEMN Cc1nc2n(n1)CCC[C@H]2N[C@@H](C)c1cc(Br)ccc1O ZINC000186096006 495854835 /nfs/dbraw/zinc/85/48/35/495854835.db2.gz AXLLPFJUERTBRR-TVQRCGJNSA-N 0 1 351.248 3.240 10 10 FGCEMN Cc1ccc([C@@H](C)N[C@@H](CC(C)C)c2nc(-c3nc[nH]n3)no2)c(O)c1 ZINC000186364415 495965303 /nfs/dbraw/zinc/96/53/03/495965303.db2.gz AJMQJTGEQUOTDG-OCCSQVGLSA-N 0 1 356.430 3.307 10 10 FGCEMN Cc1ccc(O)c([C@H](C)N[C@@H](CC(C)C)c2nc(-c3nc[nH]n3)no2)c1 ZINC000186363825 495965983 /nfs/dbraw/zinc/96/59/83/495965983.db2.gz USUOSCTUBOVEDO-JSGCOSHPSA-N 0 1 356.430 3.307 10 10 FGCEMN [O-]c1ccc(Br)cc1C[NH+]1CCC(Cn2cccn2)CC1 ZINC000122042747 700683780 /nfs/dbraw/zinc/68/37/80/700683780.db2.gz ZULZPRDCZNJRKD-UHFFFAOYSA-N 0 1 350.260 3.263 10 10 FGCEMN Cc1nccn1C[C@@H]1CCC[N@H+]1Cc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000180124375 705729401 /nfs/dbraw/zinc/72/94/01/705729401.db2.gz KNBNBTNUPQSMMF-AWEZNQCLSA-N 0 1 350.806 3.123 10 10 FGCEMN O=C(NN1C(=O)/C(=C/c2cccs2)SC1=S)c1cccs1 ZINC000003766105 493858058 /nfs/dbraw/zinc/85/80/58/493858058.db2.gz BWPFIGOZMMJKRS-YFHOEESVSA-N 0 1 352.487 3.356 10 10 FGCEMN Nc1c(Cl)c(Br)c(O)c2c1C(=O)c1ccccc1C2=O ZINC000164381315 496608845 /nfs/dbraw/zinc/60/88/45/496608845.db2.gz PCAFKNSZJMUWAG-UHFFFAOYSA-N 0 1 352.571 3.166 10 10 FGCEMN Cc1nc(C[C@@H]2CCC[N@@H+](Cc3cccc(Br)c3[O-])C2)no1 ZINC000092814069 700442089 /nfs/dbraw/zinc/44/20/89/700442089.db2.gz QLSUJHVWAJIMPO-LBPRGKRZSA-N 0 1 366.259 3.301 10 10 FGCEMN COCc1nc2n(n1)CCC[C@H]2N[C@@H](C)c1cc2c(cc1O)CCCC2 ZINC000185775512 495721494 /nfs/dbraw/zinc/72/14/94/495721494.db2.gz WNLZJNSBBXJSAY-SUMWQHHRSA-N 0 1 356.470 3.195 10 10 FGCEMN COc1ccc(O)c([C@@H](C)N[C@@H](CC(C)C)c2nc(-c3nc[nH]n3)no2)c1 ZINC000186364011 495965073 /nfs/dbraw/zinc/96/50/73/495965073.db2.gz BCRHWSZAKBWUHS-RISCZKNCSA-N 0 1 372.429 3.007 10 10 FGCEMN CCO[P@@H](=O)[C@H]([NH3+])c1cc(Br)cc(Br)c1[O-] ZINC000382638868 499545481 /nfs/dbraw/zinc/54/54/81/499545481.db2.gz KCVWELATSYTLQD-VIFPVBQESA-N 0 1 372.981 3.386 10 10 FGCEMN Cc1nc2n(n1)CCC[C@@H]2N[C@@H](C)c1cc(Br)ccc1O ZINC000186095990 495854994 /nfs/dbraw/zinc/85/49/94/495854994.db2.gz AXLLPFJUERTBRR-ZANVPECISA-N 0 1 351.248 3.240 10 10 FGCEMN Cc1nc(C)n(C[C@@H]2CCC[N@@H+](Cc3c([O-])ccc(Cl)c3F)C2)n1 ZINC000191341249 496731736 /nfs/dbraw/zinc/73/17/36/496731736.db2.gz CUFNPXAJNFCFRK-CYBMUJFWSA-N 0 1 352.841 3.305 10 10 FGCEMN O=[N+]([O-])c1cc(Cl)cc(C[N@H+]2C[C@@H](c3ccsc3)[C@H](CO)C2)c1[O-] ZINC000249977408 497259784 /nfs/dbraw/zinc/25/97/84/497259784.db2.gz LATXZMMVNXWECF-JSGCOSHPSA-N 0 1 368.842 3.223 10 10 FGCEMN COCc1nc2n(n1)CCC[C@@H]2N[C@@H](C)c1cc2c(cc1O)CCCC2 ZINC000185775552 495721839 /nfs/dbraw/zinc/72/18/39/495721839.db2.gz WNLZJNSBBXJSAY-GUYCJALGSA-N 0 1 356.470 3.195 10 10 FGCEMN CC[C@@H](N[C@@H](CC(C)C)c1nc(-c2nc[nH]n2)no1)c1ccccc1O ZINC000157488696 496487475 /nfs/dbraw/zinc/48/74/75/496487475.db2.gz LOXIPMNCANRDFS-KGLIPLIRSA-N 0 1 356.430 3.388 10 10 FGCEMN COc1cccc(C[N@H+]2C[C@@H]3CC[C@@H](NC(=O)OC(C)(C)C)[C@@H]3C2)c1O ZINC000248632954 497065400 /nfs/dbraw/zinc/06/54/00/497065400.db2.gz PONSJOHAQMBTIP-NUEKZKHPSA-N 0 1 362.470 3.136 10 10 FGCEMN Cc1nc(C[C@H]2CCC[N@@H+](Cc3cccc(Br)c3[O-])C2)no1 ZINC000092814070 700442063 /nfs/dbraw/zinc/44/20/63/700442063.db2.gz QLSUJHVWAJIMPO-GFCCVEGCSA-N 0 1 366.259 3.301 10 10 FGCEMN Oc1c(Br)cccc1CN1CCO[C@H](c2nccs2)C1 ZINC000092831674 700442044 /nfs/dbraw/zinc/44/20/44/700442044.db2.gz YZQSURBTBLTGIC-LBPRGKRZSA-N 0 1 355.257 3.185 10 10 FGCEMN COc1ccc(OC)c(/C=C2\C(=O)NN(c3ccc(C)c(Cl)c3)C2=O)c1 ZINC000059129073 212015949 /nfs/dbraw/zinc/01/59/49/212015949.db2.gz AHFIUYRTBLJCPX-OQLLNIDSSA-N 0 1 372.808 3.127 10 10 FGCEMN CC[N@@H+](Cc1cc(Br)ccc1[O-])C[C@@H](O)COC(C)(C)C ZINC000076118588 700224724 /nfs/dbraw/zinc/22/47/24/700224724.db2.gz VJVWHBCFSDBIQQ-CQSZACIVSA-N 0 1 360.292 3.153 10 10 FGCEMN CC[N@H+](Cc1cc(Br)ccc1[O-])C[C@@H](O)COC(C)(C)C ZINC000076118588 700224725 /nfs/dbraw/zinc/22/47/25/700224725.db2.gz VJVWHBCFSDBIQQ-CQSZACIVSA-N 0 1 360.292 3.153 10 10 FGCEMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)N(c2ccccc2)N=C1C ZINC000100244857 222239422 /nfs/dbraw/zinc/23/94/22/222239422.db2.gz DFSHSSAUZJFPSK-UYRXBGFRSA-N 0 1 358.401 3.280 10 10 FGCEMN CCc1nc2n(n1)CCC[C@@H]2N[C@H](C)c1cc(Br)ccc1O ZINC000185682252 495677040 /nfs/dbraw/zinc/67/70/40/495677040.db2.gz BZKJYGULLZKSEE-MFKMUULPSA-N 0 1 365.275 3.494 10 10 FGCEMN CC[C@H](N[C@H](CC(C)C)c1nc(-c2nc[nH]n2)no1)c1ccccc1O ZINC000157488819 496487275 /nfs/dbraw/zinc/48/72/75/496487275.db2.gz LOXIPMNCANRDFS-UONOGXRCSA-N 0 1 356.430 3.388 10 10 FGCEMN CC[C@H](N[C@@H](CC(C)C)c1nc(-c2nc[nH]n2)no1)c1ccccc1O ZINC000157488554 496487458 /nfs/dbraw/zinc/48/74/58/496487458.db2.gz LOXIPMNCANRDFS-KBPBESRZSA-N 0 1 356.430 3.388 10 10 FGCEMN CCN(CC)c1ccc(NS(=O)(=O)c2cccc3nonc32)c(C)c1 ZINC000006914307 493987559 /nfs/dbraw/zinc/98/75/59/493987559.db2.gz PFNRWAKAWDXVDY-UHFFFAOYSA-N 0 1 360.439 3.178 10 10 FGCEMN Cc1nc2n(n1)CCC[C@@H]2N[C@@H](C)c1ccc(Br)cc1O ZINC000186097188 495854494 /nfs/dbraw/zinc/85/44/94/495854494.db2.gz UYAYGAKUJVVSJV-ZANVPECISA-N 0 1 351.248 3.240 10 10 FGCEMN O=[N+]([O-])c1cc(Cl)cc(C[N@H+]2CC[C@H](CNc3ccccn3)C2)c1[O-] ZINC000092812569 700441457 /nfs/dbraw/zinc/44/14/57/700441457.db2.gz AARIVUPTJAPRGN-GFCCVEGCSA-N 0 1 362.817 3.283 10 10 FGCEMN C[C@@H](N[C@H](C)c1cc(Br)ccc1O)c1nnc2n1CCCC2 ZINC000185585121 495632446 /nfs/dbraw/zinc/63/24/46/495632446.db2.gz SKMOEDHAKQBNBY-GHMZBOCLSA-N 0 1 365.275 3.494 10 10 FGCEMN CCO[C@H]1C[C@@H]([NH2+]Cc2cc(Br)ccc2[O-])C12CCOCC2 ZINC000185672976 495673445 /nfs/dbraw/zinc/67/34/45/495673445.db2.gz RGOZYCHCMAYJAU-CVEARBPZSA-N 0 1 370.287 3.219 10 10 FGCEMN C/C=C\COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(N(CC)CC)cc1 ZINC000033398756 494060049 /nfs/dbraw/zinc/06/00/49/494060049.db2.gz LMWOVQPGLVEABC-MTIYJEKLSA-N 0 1 357.454 3.280 10 10 FGCEMN Cc1cc(Br)cc([C@H](C)N[C@@H]2CCCn3ncnc32)c1O ZINC000187286107 496377175 /nfs/dbraw/zinc/37/71/75/496377175.db2.gz PFXRNLNZDNSBPT-GXFFZTMASA-N 0 1 351.248 3.240 10 10 FGCEMN Cc1csc([C@H]2CN(Cc3cccc(Br)c3O)CCO2)n1 ZINC000092790103 700441467 /nfs/dbraw/zinc/44/14/67/700441467.db2.gz WGDCOCSUGGEVKU-CYBMUJFWSA-N 0 1 369.284 3.493 10 10 FGCEMN Cc1nccn1C[C@H]1CCC[N@H+]1Cc1cccc(Br)c1[O-] ZINC000180128363 705729416 /nfs/dbraw/zinc/72/94/16/705729416.db2.gz QPBVAGYYQDDGOB-CQSZACIVSA-N 0 1 350.260 3.324 10 10 FGCEMN COCc1nc2n(n1)CCC[C@@H]2N[C@@H](C)c1ccc2ccccc2c1O ZINC000185775255 495721545 /nfs/dbraw/zinc/72/15/45/495721545.db2.gz VYGAOECMJFRURK-GUYCJALGSA-N 0 1 352.438 3.469 10 10 FGCEMN CC[N@@H+](Cc1cc(Br)ccc1[O-])C[C@H](O)COC(C)(C)C ZINC000076118587 700224652 /nfs/dbraw/zinc/22/46/52/700224652.db2.gz VJVWHBCFSDBIQQ-AWEZNQCLSA-N 0 1 360.292 3.153 10 10 FGCEMN CC[N@H+](Cc1cc(Br)ccc1[O-])C[C@H](O)COC(C)(C)C ZINC000076118587 700224657 /nfs/dbraw/zinc/22/46/57/700224657.db2.gz VJVWHBCFSDBIQQ-AWEZNQCLSA-N 0 1 360.292 3.153 10 10 FGCEMN Cc1ccc(O)c([C@@H](C)N[C@@H](CC(C)C)c2nc(-c3nc[nH]n3)no2)c1 ZINC000186363806 495965485 /nfs/dbraw/zinc/96/54/85/495965485.db2.gz USUOSCTUBOVEDO-OCCSQVGLSA-N 0 1 356.430 3.307 10 10 FGCEMN Cc1cnn([C@@H]2CCCN(Cc3cc(Br)ccc3O)C2)c1 ZINC000122966448 700698291 /nfs/dbraw/zinc/69/82/91/700698291.db2.gz HBYGHBJRIXTZCR-OAHLLOKOSA-N 0 1 350.260 3.497 10 10 FGCEMN Nc1ccc(C[N@H+]2Cc3cc(C(F)(F)F)ccc3C[C@H]2C(=O)[O-])cc1 ZINC000008699758 494099224 /nfs/dbraw/zinc/09/92/24/494099224.db2.gz PFMVZAYJLPMTKQ-INIZCTEOSA-N 0 1 350.340 3.299 10 10 FGCEMN Cc1nc(C[C@H]2CCC[N@@H+](Cc3cc(Cl)cc([N+](=O)[O-])c3[O-])C2)no1 ZINC000092813897 494761371 /nfs/dbraw/zinc/76/13/71/494761371.db2.gz LLABRLRURVDTOV-LLVKDONJSA-N 0 1 366.805 3.100 10 10 FGCEMN