smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCS(=O)(=O)N1Cc2[nH+]c[nH]c2C[C@@H]1C(=O)[O-] ZINC000092778652 349505462 /nfs/dbraw/zinc/50/54/62/349505462.db2.gz BMVBDFYBHIVNNN-SNVBAGLBSA-N 0 2 287.341 0.351 10 0 CCAELN CCCCS(=O)(=O)N1Cc2[nH]c[nH+]c2C[C@@H]1C(=O)[O-] ZINC000092778652 349505465 /nfs/dbraw/zinc/50/54/65/349505465.db2.gz BMVBDFYBHIVNNN-SNVBAGLBSA-N 0 2 287.341 0.351 10 0 CCAELN CCC(CC)N1C(=O)C[C@@H]([N@H+](CC)CC(=O)[O-])C1=O ZINC000038018053 282185450 /nfs/dbraw/zinc/18/54/50/282185450.db2.gz UINIVIKNXDSVSJ-SNVBAGLBSA-N 0 2 270.329 0.709 10 0 CCAELN CCC(CC)N1C(=O)C[C@@H]([N@@H+](CC)CC(=O)[O-])C1=O ZINC000038018053 282185455 /nfs/dbraw/zinc/18/54/55/282185455.db2.gz UINIVIKNXDSVSJ-SNVBAGLBSA-N 0 2 270.329 0.709 10 0 CCAELN O=C([O-])CCNC(=O)N1CC[C@H](Oc2cc[nH+]cc2)C1 ZINC000263342852 137064576 /nfs/dbraw/zinc/06/45/76/137064576.db2.gz FUMNJLALGTYPAG-NSHDSACASA-N 0 2 279.296 0.719 10 0 CCAELN CC[N@H+]1CCC[C@@H](NC(=O)N(C)CC[NH+]2CCOCC2)C1 ZINC000105174355 186044434 /nfs/dbraw/zinc/04/44/34/186044434.db2.gz GQRLNADJBQITPU-CQSZACIVSA-N 0 2 298.431 0.444 10 0 CCAELN N=c1[n-]nc(-c2nscc2Br)n1[NH3+] ZINC000404795658 357821843 /nfs/dbraw/zinc/82/18/43/357821843.db2.gz QURDQQBXEJRBJL-UHFFFAOYSA-N 0 2 261.108 0.290 10 0 CCAELN Cc1nc2cc[nH]n2c(=O)c1CC(=O)N1CC[C@@H](C)C1 ZINC000408080601 357908788 /nfs/dbraw/zinc/90/87/88/357908788.db2.gz SBYCCNVBIVDGNT-SECBINFHSA-N 0 2 274.324 0.742 10 0 CCAELN O=S(=O)(CC(F)(F)F)N[C@@H]1CCc2ncnn2C1 ZINC000408310721 358026667 /nfs/dbraw/zinc/02/66/67/358026667.db2.gz UCJNOJFRDZBKMK-ZCFIWIBFSA-N 0 2 284.263 0.075 10 0 CCAELN O=C([O-])[C@H]1Cn2cnnc2C[N@@H+]1C[C@@H]1CCC(F)(F)C1 ZINC000635017092 372345982 /nfs/dbraw/zinc/34/59/82/372345982.db2.gz DPGYFIMWABVFNM-RKDXNWHRSA-N 0 2 286.282 0.982 10 0 CCAELN O=C([O-])[C@H]1Cn2cnnc2C[N@H+]1C[C@@H]1CCC(F)(F)C1 ZINC000635017092 372345987 /nfs/dbraw/zinc/34/59/87/372345987.db2.gz DPGYFIMWABVFNM-RKDXNWHRSA-N 0 2 286.282 0.982 10 0 CCAELN C[C@H](O)C1CCN(S(=O)(=O)NCC(F)(F)F)CC1 ZINC000235527969 389166297 /nfs/dbraw/zinc/16/62/97/389166297.db2.gz AWHFVXWUELBCHA-ZETCQYMHSA-N 0 2 290.307 0.476 10 0 CCAELN COC(=O)c1ccc(CS(=O)(=O)c2nc(N)n[nH]2)cc1 ZINC000008015910 170313771 /nfs/dbraw/zinc/31/37/71/170313771.db2.gz KRZRPUJUUPFHBG-UHFFFAOYSA-N 0 2 296.308 0.147 10 0 CCAELN O=c1[nH]nc(NCc2ccc(Cl)cc2)c(=O)[nH]1 ZINC000035180704 172034266 /nfs/dbraw/zinc/03/42/66/172034266.db2.gz LVXURUAPPWTZOM-UHFFFAOYSA-N 0 2 252.661 0.724 10 0 CCAELN CNC(=O)Cn1c(=O)c2ccsc2[nH]c1=S ZINC000035698580 172366312 /nfs/dbraw/zinc/36/63/12/172366312.db2.gz IPSUJDHLOZIVFG-UHFFFAOYSA-N 0 2 255.324 0.867 10 0 CCAELN CCCn1cc(S(=O)(=O)Nc2nncs2)c(N)n1 ZINC000037558458 173269493 /nfs/dbraw/zinc/26/94/93/173269493.db2.gz KLJNNTFSMSXXFF-UHFFFAOYSA-N 0 2 288.358 0.528 10 0 CCAELN Nc1ccc(F)cc1S(=O)(=O)Nc1cnccn1 ZINC000037929838 173868395 /nfs/dbraw/zinc/86/83/95/173868395.db2.gz UPZIBBCNJDYJPX-UHFFFAOYSA-N 0 2 268.273 0.999 10 0 CCAELN CC(C)[C@H](O)CNS(=O)(=O)[C@@H](C)C(F)(F)F ZINC000184560707 527740796 /nfs/dbraw/zinc/74/07/96/527740796.db2.gz AUZANTSOWRMHRD-NKWVEPMBSA-N 0 2 263.281 0.874 10 0 CCAELN O=C([O-])C[C@H]1C[N@H+](CCO[C@@H]2CC2(F)F)CCO1 ZINC000689038694 976203023 /nfs/dbraw/zinc/20/30/23/976203023.db2.gz CNCHYYBOQSBUAO-DTWKUNHWSA-N 0 2 265.256 0.586 10 0 CCAELN O=C([O-])C[C@H]1C[N@@H+](CCO[C@@H]2CC2(F)F)CCO1 ZINC000689038694 976203030 /nfs/dbraw/zinc/20/30/30/976203030.db2.gz CNCHYYBOQSBUAO-DTWKUNHWSA-N 0 2 265.256 0.586 10 0 CCAELN O=C(C[C@@H]1C[C@H]1C1CC1)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000712323216 977580456 /nfs/dbraw/zinc/58/04/56/977580456.db2.gz JLLFFTOWYCYPCT-ZMLRMANQSA-N 0 2 277.324 0.958 10 0 CCAELN O=C(C[C@@H]1C[C@H]1C1CC1)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000712323216 977580462 /nfs/dbraw/zinc/58/04/62/977580462.db2.gz JLLFFTOWYCYPCT-ZMLRMANQSA-N 0 2 277.324 0.958 10 0 CCAELN Cc1cc(C(=O)[O-])oc1C(=O)NCCc1[nH]cc[nH+]1 ZINC000717256935 977888667 /nfs/dbraw/zinc/88/86/67/977888667.db2.gz NBVHYRZABBQZBT-UHFFFAOYSA-N 0 2 263.253 0.982 10 0 CCAELN C[C@](NC(=O)C[C@@H]([NH3+])C(F)F)(C(=O)[O-])C1CC1 ZINC000724771572 978242456 /nfs/dbraw/zinc/24/24/56/978242456.db2.gz MJFFNYJHJFUABG-LHLIQPBNSA-N 0 2 250.245 0.338 10 0 CCAELN CC(C)NC(=O)C[N@@H+]1CCCC[C@H](N2CC[NH+](C)CC2)C1 ZINC000176525639 351178350 /nfs/dbraw/zinc/17/83/50/351178350.db2.gz SMELUKGLWSHPSY-HNNXBMFYSA-N 0 2 296.459 0.613 10 0 CCAELN O=c1[nH]nc(S[C@H]2CCN(C3CCOCC3)C2=O)[nH]1 ZINC000408440927 358095362 /nfs/dbraw/zinc/09/53/62/358095362.db2.gz BJZVOBQNEQCMBA-QMMMGPOBSA-N 0 2 284.341 0.382 10 0 CCAELN CN(CC1CC(O)C1)C(=O)NC[C@@]1(C)CCCO1 ZINC000190706843 388997764 /nfs/dbraw/zinc/99/77/64/388997764.db2.gz MMMYDUFFNKHKDP-GCZXYKMCSA-N 0 2 256.346 0.968 10 0 CCAELN CN(CC1CC(O)C1)C(=O)N[C@H]1CC(=O)N(C(C)(C)C)C1 ZINC000190684765 388998037 /nfs/dbraw/zinc/99/80/37/388998037.db2.gz BTRNWBLYEXGQNR-CXQJBGSLSA-N 0 2 297.399 0.798 10 0 CCAELN O=S(=O)(NC[C@H]1CC[C@H](O)C1)NCC(F)(F)F ZINC000193878372 389081997 /nfs/dbraw/zinc/08/19/97/389081997.db2.gz MUFIRPIWBWYZLV-BQBZGAKWSA-N 0 2 276.280 0.134 10 0 CCAELN O=S(=O)(CC(F)(F)F)NCCC1CC(O)C1 ZINC000332069531 389332011 /nfs/dbraw/zinc/33/20/11/389332011.db2.gz USWLHKDKJBTVCL-UHFFFAOYSA-N 0 2 261.265 0.629 10 0 CCAELN [NH3+]N1CCC(C(=O)[O-])(C(=O)OCc2ccccc2)CC1 ZINC000071186647 176060368 /nfs/dbraw/zinc/06/03/68/176060368.db2.gz AVHBTKQJVFRUCM-UHFFFAOYSA-N 0 2 278.308 0.770 10 0 CCAELN C[C@H]1CCN(C(=O)N2Cc3[nH]c[nH+]c3C[C@@H]2C(=O)[O-])C1 ZINC000092779090 544535758 /nfs/dbraw/zinc/53/57/58/544535758.db2.gz PEBIGZZIHWBGOL-GZMMTYOYSA-N 0 2 278.312 0.683 10 0 CCAELN C[C@H]1CCN(C(=O)N2Cc3[nH+]c[nH]c3C[C@@H]2C(=O)[O-])C1 ZINC000092779090 544535760 /nfs/dbraw/zinc/53/57/60/544535760.db2.gz PEBIGZZIHWBGOL-GZMMTYOYSA-N 0 2 278.312 0.683 10 0 CCAELN O=c1[nH]nc(NCc2ccc(F)c(F)c2)c(=O)[nH]1 ZINC000049577911 527445737 /nfs/dbraw/zinc/44/57/37/527445737.db2.gz ZQPMALSKBDUYQT-UHFFFAOYSA-N 0 2 254.196 0.349 10 0 CCAELN Nc1ncccc1S(=O)(=O)Nc1cccnc1 ZINC000050639063 527571533 /nfs/dbraw/zinc/57/15/33/527571533.db2.gz YEWACYWSUYGPPW-UHFFFAOYSA-N 0 2 250.283 0.860 10 0 CCAELN CC(C)(CCNC(=O)N1CCn2cc[nH+]c2C1)C(=O)[O-] ZINC000312270145 535035119 /nfs/dbraw/zinc/03/51/19/535035119.db2.gz QAFVIQDCEXVZBH-UHFFFAOYSA-N 0 2 280.328 0.909 10 0 CCAELN CCC[C@@](C)(NC(=O)NC[C@@H]1C[N@H+](C)CCO1)C(=O)[O-] ZINC000091676578 649709261 /nfs/dbraw/zinc/70/92/61/649709261.db2.gz FYAFVOOJQCALFO-ZWNOBZJWSA-N 0 2 287.360 0.260 10 0 CCAELN CCC[C@@](C)(NC(=O)NC[C@@H]1C[N@@H+](C)CCO1)C(=O)[O-] ZINC000091676578 649709262 /nfs/dbraw/zinc/70/92/62/649709262.db2.gz FYAFVOOJQCALFO-ZWNOBZJWSA-N 0 2 287.360 0.260 10 0 CCAELN O=C([O-])CN1CC[C@H]([N@H+]2CC=C(C(F)(F)F)CC2)C1=O ZINC000702248407 954898626 /nfs/dbraw/zinc/89/86/26/954898626.db2.gz TWIDVWDGXJEIHO-VIFPVBQESA-N 0 2 292.257 0.866 10 0 CCAELN O=C([O-])CN1CC[C@H]([N@@H+]2CC=C(C(F)(F)F)CC2)C1=O ZINC000702248407 954898640 /nfs/dbraw/zinc/89/86/40/954898640.db2.gz TWIDVWDGXJEIHO-VIFPVBQESA-N 0 2 292.257 0.866 10 0 CCAELN Cn1cc(C[NH+]2CC(C(=O)[O-])C2)c(Br)n1 ZINC000712400204 955063899 /nfs/dbraw/zinc/06/38/99/955063899.db2.gz DODITAHOCCZSQE-UHFFFAOYSA-N 0 2 274.118 0.699 10 0 CCAELN Cn1ncc(C(=O)[O-])c1C[N@@H+]1CCO[C@@H](C2CC2)C1 ZINC000695331258 968957636 /nfs/dbraw/zinc/95/76/36/968957636.db2.gz HZLOOWITHPKVDD-GFCCVEGCSA-N 0 2 265.313 0.729 10 0 CCAELN Cn1ncc(C(=O)[O-])c1C[N@H+]1CCO[C@@H](C2CC2)C1 ZINC000695331258 968957648 /nfs/dbraw/zinc/95/76/48/968957648.db2.gz HZLOOWITHPKVDD-GFCCVEGCSA-N 0 2 265.313 0.729 10 0 CCAELN O=C([O-])[C@@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H]1C[C@@H]1C1CC1 ZINC000699124574 976909039 /nfs/dbraw/zinc/90/90/39/976909039.db2.gz KESZUCVJFSLONG-OUAUKWLOSA-N 0 2 263.297 0.568 10 0 CCAELN O=C([O-])[C@@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H]1C[C@@H]1C1CC1 ZINC000699124574 976909049 /nfs/dbraw/zinc/90/90/49/976909049.db2.gz KESZUCVJFSLONG-OUAUKWLOSA-N 0 2 263.297 0.568 10 0 CCAELN CO[C@@]1(C(=O)[O-])CC[N@H+](Cc2csc(NC(C)=O)n2)C1 ZINC000703742667 977182624 /nfs/dbraw/zinc/18/26/24/977182624.db2.gz RQJURWBEOMMRMY-LBPRGKRZSA-N 0 2 299.352 0.777 10 0 CCAELN CO[C@@]1(C(=O)[O-])CC[N@@H+](Cc2csc(NC(C)=O)n2)C1 ZINC000703742667 977182626 /nfs/dbraw/zinc/18/26/26/977182626.db2.gz RQJURWBEOMMRMY-LBPRGKRZSA-N 0 2 299.352 0.777 10 0 CCAELN Cc1nnc(C[N@@H+]2C[C@@H](O)C[C@H](C(=O)[O-])C2)s1 ZINC000704745892 977251898 /nfs/dbraw/zinc/25/18/98/977251898.db2.gz GSCCJRZSKWLIHG-YUMQZZPRSA-N 0 2 257.315 0.114 10 0 CCAELN Cc1nnc(C[N@H+]2C[C@@H](O)C[C@H](C(=O)[O-])C2)s1 ZINC000704745892 977251906 /nfs/dbraw/zinc/25/19/06/977251906.db2.gz GSCCJRZSKWLIHG-YUMQZZPRSA-N 0 2 257.315 0.114 10 0 CCAELN CO[C@]1(C(=O)[O-])CC[N@H+](Cc2cc(Cl)n(C)n2)C1 ZINC000706154419 977308475 /nfs/dbraw/zinc/30/84/75/977308475.db2.gz OACIHIRWCJYLAH-LLVKDONJSA-N 0 2 273.720 0.749 10 0 CCAELN CO[C@]1(C(=O)[O-])CC[N@@H+](Cc2cc(Cl)n(C)n2)C1 ZINC000706154419 977308478 /nfs/dbraw/zinc/30/84/78/977308478.db2.gz OACIHIRWCJYLAH-LLVKDONJSA-N 0 2 273.720 0.749 10 0 CCAELN CC(C)c1noc(C[N@@H+]2CC[C@@](O)(C(=O)[O-])C2)n1 ZINC000706436231 977319522 /nfs/dbraw/zinc/31/95/22/977319522.db2.gz LDYAUKCSLYNJRQ-NSHDSACASA-N 0 2 255.274 0.214 10 0 CCAELN CC(C)c1noc(C[N@H+]2CC[C@@](O)(C(=O)[O-])C2)n1 ZINC000706436231 977319532 /nfs/dbraw/zinc/31/95/32/977319532.db2.gz LDYAUKCSLYNJRQ-NSHDSACASA-N 0 2 255.274 0.214 10 0 CCAELN O=C(CCn1cc[nH+]c1)N[C@@H](Cc1cncs1)C(=O)[O-] ZINC000719095530 977993347 /nfs/dbraw/zinc/99/33/47/977993347.db2.gz ZKZGEYRBTJMNJO-JTQLQIEISA-N 0 2 294.336 0.542 10 0 CCAELN [NH3+][C@@H](CC(=O)NCc1ccc(C(=O)[O-])o1)C(F)F ZINC000724753403 978239270 /nfs/dbraw/zinc/23/92/70/978239270.db2.gz VQKASXSGLHKEJO-LURJTMIESA-N 0 2 262.212 0.577 10 0 CCAELN Nc1cnc(NCC[NH+]2CCOCC2)c(C(=O)[O-])c1 ZINC000082573083 178111860 /nfs/dbraw/zinc/11/18/60/178111860.db2.gz ROEOKYMLUNOLMQ-UHFFFAOYSA-N 0 2 266.301 0.106 10 0 CCAELN C[C@H](C(=O)N1C[C@@H]2CCC[C@@]2(C(=O)[O-])C1)[NH+]1CCOCC1 ZINC000262286213 137035530 /nfs/dbraw/zinc/03/55/30/137035530.db2.gz WTVUUTVAMVFDQJ-TYNCELHUSA-N 0 2 296.367 0.420 10 0 CCAELN CCOC(=O)c1cnc2[nH]c(OC)nc(=O)c2c1O ZINC000034305315 348149758 /nfs/dbraw/zinc/14/97/58/348149758.db2.gz NBCJGJYPBPIXLT-UHFFFAOYSA-N 0 2 265.225 0.161 10 0 CCAELN Cc1cc(C(=O)N[C@H]2C[C@H]2C)[nH]c2nc(=O)[nH]c(=O)c1-2 ZINC000081338522 349258573 /nfs/dbraw/zinc/25/85/73/349258573.db2.gz MUOVJHGSIQVLFC-VDTYLAMSSA-N 0 2 274.280 0.470 10 0 CCAELN O=C([O-])CN1CCCC[C@@H]([N@H+]2C[C@H]3CC[C@@H](C2)O3)C1=O ZINC000643873939 390590904 /nfs/dbraw/zinc/59/09/04/390590904.db2.gz KGLRKSILENULMT-GRYCIOLGSA-N 0 2 282.340 0.315 10 0 CCAELN O=C([O-])CN1CCCC[C@@H]([N@@H+]2C[C@H]3CC[C@@H](C2)O3)C1=O ZINC000643873939 390590907 /nfs/dbraw/zinc/59/09/07/390590907.db2.gz KGLRKSILENULMT-GRYCIOLGSA-N 0 2 282.340 0.315 10 0 CCAELN C[C@@H]1C[N@@H+]([C@H]2CCCCN(CC(=O)[O-])C2=O)CCO1 ZINC000643873337 390591017 /nfs/dbraw/zinc/59/10/17/390591017.db2.gz WYSBLGULPMFOIE-MNOVXSKESA-N 0 2 270.329 0.173 10 0 CCAELN 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CC1(C)C[N@H+](CCS(=O)(=O)CC(=O)[O-])C1(C)C ZINC000690242620 968900835 /nfs/dbraw/zinc/90/08/35/968900835.db2.gz UIIRLYWJZZLZJF-UHFFFAOYSA-N 0 2 263.359 0.606 10 0 CCAELN CC1(C)C[N@@H+](CCS(=O)(=O)CC(=O)[O-])C1(C)C ZINC000690242620 968900839 /nfs/dbraw/zinc/90/08/39/968900839.db2.gz UIIRLYWJZZLZJF-UHFFFAOYSA-N 0 2 263.359 0.606 10 0 CCAELN C[C@]1(C2CC2)C[N@@H+]([C@H]2CCN(CC(=O)[O-])C2=O)CCO1 ZINC000694867903 968953206 /nfs/dbraw/zinc/95/32/06/968953206.db2.gz PQDNSLSHPPYADN-SMDDNHRTSA-N 0 2 282.340 0.173 10 0 CCAELN C[C@]1(C2CC2)C[N@H+]([C@H]2CCN(CC(=O)[O-])C2=O)CCO1 ZINC000694867903 968953216 /nfs/dbraw/zinc/95/32/16/968953216.db2.gz PQDNSLSHPPYADN-SMDDNHRTSA-N 0 2 282.340 0.173 10 0 CCAELN C[C@]1(C2CC2)C[N@@H+]([C@@H]2CCN(CC(=O)[O-])C2=O)CCO1 ZINC000694867899 968953449 /nfs/dbraw/zinc/95/34/49/968953449.db2.gz PQDNSLSHPPYADN-BXUZGUMPSA-N 0 2 282.340 0.173 10 0 CCAELN C[C@]1(C2CC2)C[N@H+]([C@@H]2CCN(CC(=O)[O-])C2=O)CCO1 ZINC000694867899 968953453 /nfs/dbraw/zinc/95/34/53/968953453.db2.gz PQDNSLSHPPYADN-BXUZGUMPSA-N 0 2 282.340 0.173 10 0 CCAELN O=C([O-])C1C[NH+](CN2C(=O)c3ccccc3C2=O)C1 ZINC000071173944 348905065 /nfs/dbraw/zinc/90/50/65/348905065.db2.gz RTGAWKBIUCQNJE-UHFFFAOYSA-N 0 2 260.249 0.257 10 0 CCAELN CCC[N@H+](CC(=O)[O-])[C@H]1CC(=O)N(C(C)C)C1=O ZINC000104774205 186021957 /nfs/dbraw/zinc/02/19/57/186021957.db2.gz QSWUEWNBNZSJNF-VIFPVBQESA-N 0 2 256.302 0.319 10 0 CCAELN CCC[N@@H+](CC(=O)[O-])[C@H]1CC(=O)N(C(C)C)C1=O ZINC000104774205 186021958 /nfs/dbraw/zinc/02/19/58/186021958.db2.gz QSWUEWNBNZSJNF-VIFPVBQESA-N 0 2 256.302 0.319 10 0 CCAELN Cn1c(C(=O)[O-])cn2c(I)c[nH+]c12 ZINC000231792763 352134960 /nfs/dbraw/zinc/13/49/60/352134960.db2.gz MTTFZAUCJPCODM-UHFFFAOYSA-N 0 2 291.048 0.976 10 0 CCAELN CC(C)C(=O)NCCNS(=O)(=O)CC(F)(F)F ZINC000332499987 354688181 /nfs/dbraw/zinc/68/81/81/354688181.db2.gz TVYMQOQUCWPBHA-UHFFFAOYSA-N 0 2 276.280 0.240 10 0 CCAELN CN1CCOC2CCN(C(=O)c3ncncc3Cl)CC21 ZINC000328906291 202108336 /nfs/dbraw/zinc/10/83/36/202108336.db2.gz KQXVYHSOLUNMHR-QWRGUYRKSA-N 0 2 296.758 0.675 10 0 CCAELN Cn1nncc1C(=O)N1CCC[C@](O)(C(F)(F)F)C1 ZINC000407954934 357837195 /nfs/dbraw/zinc/83/71/95/357837195.db2.gz FSWGJPGMLMTPCG-SECBINFHSA-N 0 2 278.234 0.345 10 0 CCAELN C[C@@H]1C(=O)NCCCN1C(=O)CSc1n[nH]c(=O)[nH]1 ZINC000329318885 202280675 /nfs/dbraw/zinc/28/06/75/202280675.db2.gz IJTMEJLEQRTDAF-ZCFIWIBFSA-N 0 2 285.329 0.180 10 0 CCAELN CS(=O)(=O)N1CC[NH2+][C@H](c2ccc(C(=O)[O-])cc2)C1 ZINC000616635323 365393836 /nfs/dbraw/zinc/39/38/36/365393836.db2.gz PVUYMBVKPLUYFS-NSHDSACASA-N 0 2 284.337 0.291 10 0 CCAELN C[NH+](Cc1cccnc1)C[C@H]1CC[N@H+](CC(N)=O)C1 ZINC000195286488 389121875 /nfs/dbraw/zinc/12/18/75/389121875.db2.gz ZJRKSJFEUYSPPV-CYBMUJFWSA-N 0 2 262.357 0.321 10 0 CCAELN CCn1c(C)nnc1C[NH+]1CCC(c2n[nH]c(=O)[n-]2)CC1 ZINC000329667907 389184808 /nfs/dbraw/zinc/18/48/08/389184808.db2.gz RTQWRBJYPDNGGT-UHFFFAOYSA-N 0 2 291.359 0.810 10 0 CCAELN CCOC(=O)[C@@H](N)C(=O)c1ccc(OC)c(OC)c1 ZINC000575434105 390840180 /nfs/dbraw/zinc/84/01/80/390840180.db2.gz FURWZRQZZCAWKZ-NSHDSACASA-N 0 2 267.281 0.777 10 0 CCAELN CCOC(=O)C(N)=C(O)c1ccc(OC)c(OC)c1 ZINC000575434105 390840184 /nfs/dbraw/zinc/84/01/84/390840184.db2.gz FURWZRQZZCAWKZ-NSHDSACASA-N 0 2 267.281 0.777 10 0 CCAELN O=C(Nc1nnc(C2=COCCO2)o1)c1ccno1 ZINC000009625706 170383502 /nfs/dbraw/zinc/38/35/02/170383502.db2.gz GGLPMPTWWLNCDG-UHFFFAOYSA-N 0 2 264.197 0.655 10 0 CCAELN O=c1[nH]nc(NCCc2ccc(F)cc2)c(=O)[nH]1 ZINC000035179833 172032809 /nfs/dbraw/zinc/03/28/09/172032809.db2.gz WPKVAOBVCAMETR-UHFFFAOYSA-N 0 2 250.233 0.252 10 0 CCAELN O=S(=O)(NCC(F)(F)F)N[C@@H]1CCCC[C@H]1CO ZINC000236504182 269750454 /nfs/dbraw/zinc/75/04/54/269750454.db2.gz ZDOFNGQXPAJGHG-JGVFFNPUSA-N 0 2 290.307 0.524 10 0 CCAELN C[C@@H]1C[C@H](C(=O)[O-])[C@@H](C(=O)N=S2(=O)CC[NH2+]CC2)C1 ZINC000712122299 545872141 /nfs/dbraw/zinc/87/21/41/545872141.db2.gz QQGCNHOBKYJNDD-GUBZILKMSA-N 0 2 288.369 0.331 10 0 CCAELN C[N@@H+]1CCO[C@@H](CNc2ccc(C(=O)[O-])cn2)C1 ZINC000091672873 544527524 /nfs/dbraw/zinc/52/75/24/544527524.db2.gz SMRTZXXRUPUYGZ-JTQLQIEISA-N 0 2 251.286 0.522 10 0 CCAELN C[N@H+]1CCO[C@@H](CNc2ccc(C(=O)[O-])cn2)C1 ZINC000091672873 544527528 /nfs/dbraw/zinc/52/75/28/544527528.db2.gz SMRTZXXRUPUYGZ-JTQLQIEISA-N 0 2 251.286 0.522 10 0 CCAELN Cn1cnnc1C[N@H+]1Cc2ccccc2[C@H](C(=O)[O-])C1 ZINC000150250939 544648606 /nfs/dbraw/zinc/64/86/06/544648606.db2.gz KUJIUVQOUCRFOW-GFCCVEGCSA-N 0 2 272.308 0.999 10 0 CCAELN Cn1cnnc1C[N@@H+]1Cc2ccccc2[C@H](C(=O)[O-])C1 ZINC000150250939 544648610 /nfs/dbraw/zinc/64/86/10/544648610.db2.gz KUJIUVQOUCRFOW-GFCCVEGCSA-N 0 2 272.308 0.999 10 0 CCAELN COCC[N@H+](CC(=O)[O-])[C@H](C)C(=O)N1CCCC1 ZINC000049607529 523666640 /nfs/dbraw/zinc/66/66/40/523666640.db2.gz GWDIYTBYGVEPFD-SNVBAGLBSA-N 0 2 258.318 0.030 10 0 CCAELN COCC[N@@H+](CC(=O)[O-])[C@H](C)C(=O)N1CCCC1 ZINC000049607529 523666652 /nfs/dbraw/zinc/66/66/52/523666652.db2.gz GWDIYTBYGVEPFD-SNVBAGLBSA-N 0 2 258.318 0.030 10 0 CCAELN Cc1nc(C)c([C@@H](C)N2C(=O)NC(=O)C2=O)s1 ZINC000049534561 526742777 /nfs/dbraw/zinc/74/27/77/526742777.db2.gz IIOLUTWONYKYIS-RXMQYKEDSA-N 0 2 253.283 0.899 10 0 CCAELN CCCC[C@@H](NC(=O)NC[C@H]1C[N@H+](C)CCO1)C(=O)[O-] ZINC000091675701 649709372 /nfs/dbraw/zinc/70/93/72/649709372.db2.gz HQZJGLZGCFSGFM-WDEREUQCSA-N 0 2 287.360 0.260 10 0 CCAELN CCCC[C@@H](NC(=O)NC[C@H]1C[N@@H+](C)CCO1)C(=O)[O-] ZINC000091675701 649709375 /nfs/dbraw/zinc/70/93/75/649709375.db2.gz HQZJGLZGCFSGFM-WDEREUQCSA-N 0 2 287.360 0.260 10 0 CCAELN CC(C)(C)n1nnc(C[N@@H+]2CC[C@](C)(C(=O)[O-])C2)n1 ZINC000690589709 976323574 /nfs/dbraw/zinc/32/35/74/976323574.db2.gz ITCSIEKYRMLXQK-LBPRGKRZSA-N 0 2 267.333 0.725 10 0 CCAELN CC(C)(C)n1nnc(C[N@H+]2CC[C@](C)(C(=O)[O-])C2)n1 ZINC000690589709 976323586 /nfs/dbraw/zinc/32/35/86/976323586.db2.gz ITCSIEKYRMLXQK-LBPRGKRZSA-N 0 2 267.333 0.725 10 0 CCAELN CC1(C)CC(C(=O)N[C@H](Cc2c[nH]c[nH+]2)C(=O)[O-])C1 ZINC000701481225 977018305 /nfs/dbraw/zinc/01/83/05/977018305.db2.gz YOGBNKZCKXZYOC-SNVBAGLBSA-N 0 2 265.313 0.958 10 0 CCAELN CC1(C)CC(C(=O)N[C@H](Cc2c[nH+]c[nH]2)C(=O)[O-])C1 ZINC000701481225 977018316 /nfs/dbraw/zinc/01/83/16/977018316.db2.gz YOGBNKZCKXZYOC-SNVBAGLBSA-N 0 2 265.313 0.958 10 0 CCAELN Cc1cc(C(=O)[O-])nc(N2CC(n3cc[nH+]c3)C2)n1 ZINC000707486844 977393873 /nfs/dbraw/zinc/39/38/73/977393873.db2.gz RAAZPEQTQIMHJD-UHFFFAOYSA-N 0 2 259.269 0.741 10 0 CCAELN CC1(C)CC[C@H](C[N@@H+]2CCNC(=O)[C@H]2CC(=O)[O-])OC1 ZINC000713382287 977634208 /nfs/dbraw/zinc/63/42/08/977634208.db2.gz SPVSLQGRDCIHIO-GHMZBOCLSA-N 0 2 284.356 0.467 10 0 CCAELN CC1(C)CC[C@H](C[N@H+]2CCNC(=O)[C@H]2CC(=O)[O-])OC1 ZINC000713382287 977634209 /nfs/dbraw/zinc/63/42/09/977634209.db2.gz SPVSLQGRDCIHIO-GHMZBOCLSA-N 0 2 284.356 0.467 10 0 CCAELN CC(C)(C)n1nnc(C[NH2+]C[C@H]2[C@H](C(=O)[O-])C2(F)F)n1 ZINC000715696000 977779122 /nfs/dbraw/zinc/77/91/22/977779122.db2.gz UHLVBQYLOLYGOU-POYBYMJQSA-N 0 2 289.286 0.484 10 0 CCAELN [NH3+][C@H](CC(=O)N[C@@H](C(=O)[O-])c1cccs1)C(F)F ZINC000724742651 978237806 /nfs/dbraw/zinc/23/78/06/978237806.db2.gz PGSFPJFGSUHGGM-SVGQVSJJSA-N 0 2 278.280 0.973 10 0 CCAELN Cn1c[nH+]cc1CNC(=O)Nc1cc(C(=O)[O-])nn1C ZINC000725228194 978277702 /nfs/dbraw/zinc/27/77/02/978277702.db2.gz KMRPNFLSRRWYPV-UHFFFAOYSA-N 0 2 278.272 0.174 10 0 CCAELN Cc1cc(C(=O)N[C@@H]2C[C@@H]2C)[nH]c2nc(=O)[nH]c(=O)c1-2 ZINC000081338519 349258384 /nfs/dbraw/zinc/25/83/84/349258384.db2.gz MUOVJHGSIQVLFC-CAHLUQPWSA-N 0 2 274.280 0.470 10 0 CCAELN COC(=O)CCCN=c1ccc(C(=O)OC)n[nH]1 ZINC000603838688 363162163 /nfs/dbraw/zinc/16/21/63/363162163.db2.gz BLHRUJDFUDXJAK-UHFFFAOYSA-N 0 2 253.258 0.050 10 0 CCAELN CS(=O)(=O)N1CC[NH2+][C@H](c2ccccc2C(=O)[O-])C1 ZINC000616635888 365395892 /nfs/dbraw/zinc/39/58/92/365395892.db2.gz XHEWHJKRKVXMLY-NSHDSACASA-N 0 2 284.337 0.291 10 0 CCAELN CCN(C)C(=O)N1Cc2[nH]c[nH+]c2C[C@H]1C(=O)[O-] ZINC000092778241 284290067 /nfs/dbraw/zinc/29/00/67/284290067.db2.gz CLWHJHVSGDICFR-VIFPVBQESA-N 0 2 252.274 0.293 10 0 CCAELN CCN(C)C(=O)N1Cc2[nH+]c[nH]c2C[C@H]1C(=O)[O-] ZINC000092778241 284290068 /nfs/dbraw/zinc/29/00/68/284290068.db2.gz CLWHJHVSGDICFR-VIFPVBQESA-N 0 2 252.274 0.293 10 0 CCAELN CCn1ccnc1C[N@@H+]1C[C@@H](OC)C[C@]1(C)C(=O)[O-] ZINC000634694142 372138261 /nfs/dbraw/zinc/13/82/61/372138261.db2.gz BWJFGRMOTHUFQH-GXFFZTMASA-N 0 2 267.329 0.967 10 0 CCAELN CCn1ccnc1C[N@H+]1C[C@@H](OC)C[C@]1(C)C(=O)[O-] ZINC000634694142 372138266 /nfs/dbraw/zinc/13/82/66/372138266.db2.gz BWJFGRMOTHUFQH-GXFFZTMASA-N 0 2 267.329 0.967 10 0 CCAELN CCn1cc[nH+]c1CN1C[C@@H](OC)C[C@]1(C)C(=O)[O-] ZINC000634694142 372138270 /nfs/dbraw/zinc/13/82/70/372138270.db2.gz BWJFGRMOTHUFQH-GXFFZTMASA-N 0 2 267.329 0.967 10 0 CCAELN C[C@H]1CCN(S(=O)(=O)NCC(F)(F)F)C[C@@H]1O ZINC000230261988 284950347 /nfs/dbraw/zinc/95/03/47/284950347.db2.gz YBACINSTOOGYNH-BQBZGAKWSA-N 0 2 276.280 0.086 10 0 CCAELN Cc1ccc(OCCS(=O)(=O)c2nc(N)n[nH]2)cc1 ZINC000008015838 170313437 /nfs/dbraw/zinc/31/34/37/170313437.db2.gz BXAYIWHQYCAHHY-UHFFFAOYSA-N 0 2 282.325 0.548 10 0 CCAELN CCN(CCC(=O)OC)C(=O)c1cc(O)[nH]c(=O)c1 ZINC000038023300 174005190 /nfs/dbraw/zinc/00/51/90/174005190.db2.gz KGPVPAWLRQRACY-UHFFFAOYSA-N 0 2 268.269 0.106 10 0 CCAELN C[C@@H]1C[C@@H](C(=O)[O-])[C@@H](C(=O)N=S2(=O)CC[NH2+]CC2)C1 ZINC000712122304 545871496 /nfs/dbraw/zinc/87/14/96/545871496.db2.gz QQGCNHOBKYJNDD-LPEHRKFASA-N 0 2 288.369 0.331 10 0 CCAELN COCc1nc(=O)c2c(O)c3nc(C)n(C)c3c(O)c2[nH]1 ZINC000045817649 293328094 /nfs/dbraw/zinc/32/80/94/293328094.db2.gz LJPWBQYDCGGUNQ-UHFFFAOYSA-N 0 2 290.279 0.676 10 0 CCAELN CC[C@@H](C(=O)[O-])N(C)C(=O)N(C)Cc1[nH+]ccn1C ZINC000062328887 517752557 /nfs/dbraw/zinc/75/25/57/517752557.db2.gz BREZJTGMXHYEFG-VIFPVBQESA-N 0 2 268.317 0.767 10 0 CCAELN CN1CC[N@H+](Cc2oncc2C(=O)[O-])CCC1=O ZINC000688969364 976196329 /nfs/dbraw/zinc/19/63/29/976196329.db2.gz HOYMYRYNXZMSSU-UHFFFAOYSA-N 0 2 253.258 0.037 10 0 CCAELN CN1CC[N@@H+](Cc2oncc2C(=O)[O-])CCC1=O ZINC000688969364 976196336 /nfs/dbraw/zinc/19/63/36/976196336.db2.gz HOYMYRYNXZMSSU-UHFFFAOYSA-N 0 2 253.258 0.037 10 0 CCAELN O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@]12C[C@H]1CCC2 ZINC000693239843 976594957 /nfs/dbraw/zinc/59/49/57/976594957.db2.gz CDISXIKXLWDQDX-DFAYQTQMSA-N 0 2 263.297 0.712 10 0 CCAELN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@]12C[C@H]1CCC2 ZINC000693239843 976594969 /nfs/dbraw/zinc/59/49/69/976594969.db2.gz CDISXIKXLWDQDX-DFAYQTQMSA-N 0 2 263.297 0.712 10 0 CCAELN Cn1c[nH+]cc1CCNS(=O)(=O)c1cc(C(=O)[O-])co1 ZINC000694196077 976680638 /nfs/dbraw/zinc/68/06/38/976680638.db2.gz OBZLEJFIEGFIQK-UHFFFAOYSA-N 0 2 299.308 0.232 10 0 CCAELN O=C([O-])[C@H]1C[C@@H](O)C[N@H+]1Cc1cnc2ccccc2n1 ZINC000695682711 976800627 /nfs/dbraw/zinc/80/06/27/976800627.db2.gz BOAQQNLOKJRRNJ-ZWNOBZJWSA-N 0 2 273.292 0.650 10 0 CCAELN O=C([O-])[C@H]1C[C@@H](O)C[N@@H+]1Cc1cnc2ccccc2n1 ZINC000695682711 976800633 /nfs/dbraw/zinc/80/06/33/976800633.db2.gz BOAQQNLOKJRRNJ-ZWNOBZJWSA-N 0 2 273.292 0.650 10 0 CCAELN Cc1oc(C(=O)[O-])cc1C(=O)N1CC[NH+](C)CC1 ZINC000701875701 977051766 /nfs/dbraw/zinc/05/17/66/977051766.db2.gz QNIMIJXECBNWME-UHFFFAOYSA-N 0 2 252.270 0.674 10 0 CCAELN CO[C@H]1C[N@H+](CC(=O)NCC2CC2)[C@@](C)(C(=O)[O-])C1 ZINC000702740646 977117383 /nfs/dbraw/zinc/11/73/83/977117383.db2.gz WQWSQMMGXDKKLL-ZWNOBZJWSA-N 0 2 270.329 0.077 10 0 CCAELN CO[C@H]1C[N@@H+](CC(=O)NCC2CC2)[C@@](C)(C(=O)[O-])C1 ZINC000702740646 977117386 /nfs/dbraw/zinc/11/73/86/977117386.db2.gz WQWSQMMGXDKKLL-ZWNOBZJWSA-N 0 2 270.329 0.077 10 0 CCAELN C[C@H]1C(=O)NCCN1C(=O)c1c(O)cc(F)cc1F ZINC000104890905 349718779 /nfs/dbraw/zinc/71/87/79/349718779.db2.gz IHMSCZMSUAXZGJ-LURJTMIESA-N 0 2 270.235 0.631 10 0 CCAELN CN(CC1(O)CCCC1)S(=O)(=O)NCC(F)(F)F ZINC000162089132 529856584 /nfs/dbraw/zinc/85/65/84/529856584.db2.gz ADCZGENBTQLYAJ-UHFFFAOYSA-N 0 2 290.307 0.620 10 0 CCAELN COCCOCCOCCOc1ccc[nH+]c1C(=O)[O-] ZINC000034125712 348149065 /nfs/dbraw/zinc/14/90/65/348149065.db2.gz VAXCSALMCOPGBI-UHFFFAOYSA-N 0 2 285.296 0.838 10 0 CCAELN C[C@H](C(=O)NC[C@@H]1C[N@H+](C)CCO1)[NH+]1CCCCCC1 ZINC000175795032 351143591 /nfs/dbraw/zinc/14/35/91/351143591.db2.gz CLPPWQVVWBWLLA-ZIAGYGMSSA-N 0 2 283.416 0.698 10 0 CCAELN C[C@H](C[S@](C)=O)NS(=O)(=O)[C@H](C)C(F)(F)F ZINC000248432111 352440324 /nfs/dbraw/zinc/44/03/24/352440324.db2.gz VHYWLRUGHSJPTO-ONYZWNQOSA-N 0 2 281.321 0.624 10 0 CCAELN CCOC(=O)c1coc(NC[C@H]2CC(=O)N(C)C2)n1 ZINC000596492428 360909767 /nfs/dbraw/zinc/90/97/67/360909767.db2.gz VHOGOPKEPALCLX-MRVPVSSYSA-N 0 2 267.285 0.163 10 0 CCAELN O=C([O-])c1ccc([C@@H]2C[N@H+](CCO)CCO2)cc1 ZINC000616645665 365403353 /nfs/dbraw/zinc/40/33/53/365403353.db2.gz GSVZWTRCIOWGLA-LBPRGKRZSA-N 0 2 251.282 0.750 10 0 CCAELN O=C([O-])c1ccc([C@@H]2C[N@@H+](CCO)CCO2)cc1 ZINC000616645665 365403358 /nfs/dbraw/zinc/40/33/58/365403358.db2.gz GSVZWTRCIOWGLA-LBPRGKRZSA-N 0 2 251.282 0.750 10 0 CCAELN CC(C)[C@H]1OCC[C@H]1C(=O)NS(=O)(=O)c1cccnc1 ZINC000408479785 389363558 /nfs/dbraw/zinc/36/35/58/389363558.db2.gz BNDNHVUCCXWMLW-VXGBXAGGSA-N 0 2 298.364 0.948 10 0 CCAELN O=C([O-])[C@H]1Cn2cnnc2C[N@@H+]1CCc1ccccc1 ZINC000643881676 390594084 /nfs/dbraw/zinc/59/40/84/390594084.db2.gz RRJLLGPPQKJCTL-GFCCVEGCSA-N 0 2 272.308 0.790 10 0 CCAELN O=C([O-])[C@H]1Cn2cnnc2C[N@H+]1CCc1ccccc1 ZINC000643881676 390594090 /nfs/dbraw/zinc/59/40/90/390594090.db2.gz RRJLLGPPQKJCTL-GFCCVEGCSA-N 0 2 272.308 0.790 10 0 CCAELN [NH3+][C@H]1CCC(=O)N(C(=O)c2ccccc2C(=O)[O-])C1=O ZINC000006095175 397371782 /nfs/dbraw/zinc/37/17/82/397371782.db2.gz NIZCRYTXVSHZNS-VIFPVBQESA-N 0 2 276.248 0.001 10 0 CCAELN COC[C@]1(C(=O)[O-])CCC[N@@H+]1Cc1nnc(C)o1 ZINC000649450190 397611474 /nfs/dbraw/zinc/61/14/74/397611474.db2.gz YMWNZROSIFOODK-NSHDSACASA-N 0 2 255.274 0.444 10 0 CCAELN COC[C@]1(C(=O)[O-])CCC[N@H+]1Cc1nnc(C)o1 ZINC000649450190 397611475 /nfs/dbraw/zinc/61/14/75/397611475.db2.gz YMWNZROSIFOODK-NSHDSACASA-N 0 2 255.274 0.444 10 0 CCAELN Cc1cc(C(=O)NC(=O)C(=O)Nc2ccncc2)[nH]n1 ZINC000005322459 170085686 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Cn1cc([C@H]2CCC[N@@H+]2C[C@@H]2C[NH2+]CCO2)cn1 ZINC000311129855 545012186 /nfs/dbraw/zinc/01/21/86/545012186.db2.gz WHNCHXXKGOKQQQ-QWHCGFSZSA-N 0 2 250.346 0.545 10 0 CCAELN C[C@H](Cn1cc[nH+]c1)n1cnnc1SCC(=O)[O-] ZINC000049236249 524796577 /nfs/dbraw/zinc/79/65/77/524796577.db2.gz QVZVOZNDPQZSBE-MRVPVSSYSA-N 0 2 267.314 0.913 10 0 CCAELN CO[C@H](C(=O)[O-])C(=O)NCc1c[nH+]c(C)cc1C ZINC000713246389 955085204 /nfs/dbraw/zinc/08/52/04/955085204.db2.gz UESQQVWHKWWRKO-JTQLQIEISA-N 0 2 252.270 0.414 10 0 CCAELN COC[C@@]1(C(=O)[O-])C[N@H+](Cc2c[nH]nc2C)CCO1 ZINC000724783669 969128010 /nfs/dbraw/zinc/12/80/10/969128010.db2.gz XLCGBJWGJKHBQP-GFCCVEGCSA-N 0 2 269.301 0.020 10 0 CCAELN COC[C@@]1(C(=O)[O-])C[N@@H+](Cc2c[nH]nc2C)CCO1 ZINC000724783669 969128016 /nfs/dbraw/zinc/12/80/16/969128016.db2.gz XLCGBJWGJKHBQP-GFCCVEGCSA-N 0 2 269.301 0.020 10 0 CCAELN C[C@H]([NH2+][C@@H]1CCNC1=O)c1ncc(C(=O)[O-])s1 ZINC000693847298 976657450 /nfs/dbraw/zinc/65/74/50/976657450.db2.gz IHSOUUZBNOHNAA-NTSWFWBYSA-N 0 2 255.299 0.380 10 0 CCAELN CC(C)N(CC(=O)[O-])C(=O)[C@@H](C)[NH+]1CCOCC1 ZINC000262781525 137053022 /nfs/dbraw/zinc/05/30/22/137053022.db2.gz IZPKVTHJIHQKBN-SNVBAGLBSA-N 0 2 258.318 0.029 10 0 CCAELN O=C([O-])c1cccc(N2CC(=O)N(CC(F)(F)F)C2)[nH+]1 ZINC000263402173 137065736 /nfs/dbraw/zinc/06/57/36/137065736.db2.gz JJNYKJGSXDOFOS-UHFFFAOYSA-N 0 2 289.213 0.948 10 0 CCAELN C[C@@H]1C(=O)NCCCN1Cc1nc(=O)c2sccc2[nH]1 ZINC000189337840 351670594 /nfs/dbraw/zinc/67/05/94/351670594.db2.gz XSPDOFGACOIHQN-MRVPVSSYSA-N 0 2 292.364 0.695 10 0 CCAELN C[C@@H](C(=O)N1CCC[N@@H+](C2CC2)CC1)S(C)(=O)=O ZINC000195411693 351911708 /nfs/dbraw/zinc/91/17/08/351911708.db2.gz OLYLWAAHHWLCDF-JTQLQIEISA-N 0 2 274.386 0.116 10 0 CCAELN Cc1cccc(NC[C@@H]2CC[N@@H+](CC(=O)NC(N)=O)C2)[nH+]1 ZINC000195516123 351916171 /nfs/dbraw/zinc/91/61/71/351916171.db2.gz NEPJCOCVMPPLPD-NSHDSACASA-N 0 2 291.355 0.319 10 0 CCAELN Cc1nc(=NC(=O)NCC2C[C@H](C)O[C@@H](C)C2)[nH]n1C ZINC000333645765 354769980 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ZINC000038063399 174074637 /nfs/dbraw/zinc/07/46/37/174074637.db2.gz UMRHCHNKTXCYTE-SECBINFHSA-N 0 2 252.270 0.794 10 0 CCAELN [NH3+]c1ccc(NC[C@H]2COCCO2)c(C(=O)[O-])c1 ZINC000038063396 174074875 /nfs/dbraw/zinc/07/48/75/174074875.db2.gz NKGYQQYDVPFJNO-VIFPVBQESA-N 0 2 252.270 0.794 10 0 CCAELN C[C@@H](Nc1ccc([NH3+])cc1C(=O)[O-])C(=O)N(C)C ZINC000042576653 174802812 /nfs/dbraw/zinc/80/28/12/174802812.db2.gz BPKSOMDJBOWPPE-SSDOTTSWSA-N 0 2 251.286 0.856 10 0 CCAELN C[C@@H]1CCN(C(=O)N2Cc3[nH]c[nH+]c3C[C@@H]2C(=O)[O-])C1 ZINC000092779089 544535457 /nfs/dbraw/zinc/53/54/57/544535457.db2.gz PEBIGZZIHWBGOL-LDYMZIIASA-N 0 2 278.312 0.683 10 0 CCAELN C[C@@H]1CCN(C(=O)N2Cc3[nH+]c[nH]c3C[C@@H]2C(=O)[O-])C1 ZINC000092779089 544535462 /nfs/dbraw/zinc/53/54/62/544535462.db2.gz PEBIGZZIHWBGOL-LDYMZIIASA-N 0 2 278.312 0.683 10 0 CCAELN Cn1cc[nH+]c1[C@H]1[C@@H](C(=O)[O-])CCC(=O)N1C1CC1 ZINC000385125374 545085356 /nfs/dbraw/zinc/08/53/56/545085356.db2.gz FSAQOVCTZRATGA-GXSJLCMTSA-N 0 2 263.297 0.947 10 0 CCAELN CC(C)C[C@@H](CNC(=O)[C@H]1CC(F)(F)C[NH2+]1)C(=O)[O-] ZINC000580095804 327698315 /nfs/dbraw/zinc/69/83/15/327698315.db2.gz HZLGGMPTLHGUBJ-DTWKUNHWSA-N 0 2 278.299 0.847 10 0 CCAELN CCn1cc[nH+]c1CN1CCSC[C@H]1C(=O)[O-] ZINC000215211136 327221764 /nfs/dbraw/zinc/22/17/64/327221764.db2.gz DTNUIRRCZZXNKH-VIFPVBQESA-N 0 2 255.343 0.905 10 0 CCAELN CNc1ncccc1S(=O)(=O)Nc1ncccn1 ZINC000050634506 522716205 /nfs/dbraw/zinc/71/62/05/522716205.db2.gz AAAXYMBWWQUMOU-UHFFFAOYSA-N 0 2 265.298 0.714 10 0 CCAELN O=C([O-])c1cccc(N[C@H]2CCS(=O)(=O)C2)[nH+]1 ZINC000051042012 526393335 /nfs/dbraw/zinc/39/33/35/526393335.db2.gz QKVDLKXVVWQILN-ZETCQYMHSA-N 0 2 256.283 0.379 10 0 CCAELN Cc1nc(NC[C@H]2C[N@H+](C)CCO2)sc1C(=O)[O-] ZINC000156113235 649294808 /nfs/dbraw/zinc/29/48/08/649294808.db2.gz LENTZRBNQQGMCM-QMMMGPOBSA-N 0 2 271.342 0.892 10 0 CCAELN Cc1nc(NC[C@H]2C[N@@H+](C)CCO2)sc1C(=O)[O-] ZINC000156113235 649294812 /nfs/dbraw/zinc/29/48/12/649294812.db2.gz LENTZRBNQQGMCM-QMMMGPOBSA-N 0 2 271.342 0.892 10 0 CCAELN C[C@@H]1C[C@@H](C(=O)N[C@H](Cc2c[nH]c[nH+]2)C(=O)[O-])[C@@H](C)O1 ZINC000686427543 976110073 /nfs/dbraw/zinc/11/00/73/976110073.db2.gz FBWRPAUKMMZATM-YJFSRANCSA-N 0 2 281.312 0.335 10 0 CCAELN C[C@@H]1C[C@@H](C(=O)N[C@H](Cc2c[nH+]c[nH]2)C(=O)[O-])[C@@H](C)O1 ZINC000686427543 976110081 /nfs/dbraw/zinc/11/00/81/976110081.db2.gz FBWRPAUKMMZATM-YJFSRANCSA-N 0 2 281.312 0.335 10 0 CCAELN O=C([O-])[C@@H]1C[N@H+](CCO[C@@H]2CC2(F)F)CCO1 ZINC000689034689 976203048 /nfs/dbraw/zinc/20/30/48/976203048.db2.gz XFMJXVQESVNXGY-JGVFFNPUSA-N 0 2 251.229 0.196 10 0 CCAELN O=C([O-])[C@@H]1C[N@@H+](CCO[C@@H]2CC2(F)F)CCO1 ZINC000689034689 976203054 /nfs/dbraw/zinc/20/30/54/976203054.db2.gz XFMJXVQESVNXGY-JGVFFNPUSA-N 0 2 251.229 0.196 10 0 CCAELN COC[C@@]1(C(=O)[O-])CCCC[N@@H+]1Cc1ccn(C)n1 ZINC000692380949 976441136 /nfs/dbraw/zinc/44/11/36/976441136.db2.gz VUUIONQHHJSAMJ-CYBMUJFWSA-N 0 2 267.329 0.876 10 0 CCAELN COC[C@@]1(C(=O)[O-])CCCC[N@H+]1Cc1ccn(C)n1 ZINC000692380949 976441142 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[NH3+][C@H](CC(=O)NC1(CC(=O)[O-])CCC1)C(F)F ZINC000724772043 978242318 /nfs/dbraw/zinc/24/23/18/978242318.db2.gz OJXMGJJFLXOHRQ-ZCFIWIBFSA-N 0 2 250.245 0.483 10 0 CCAELN CN(C)c1ncc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)s1 ZINC000083236106 178363900 /nfs/dbraw/zinc/36/39/00/178363900.db2.gz XNDLYKHTJFLWHY-FSPLSTOPSA-N 0 2 259.356 0.997 10 0 CCAELN O=S(=O)(NCC(F)(F)F)N1CCCC[C@@H](CO)C1 ZINC000374232684 232515586 /nfs/dbraw/zinc/51/55/86/232515586.db2.gz XAXAIJMCTFQTRP-MRVPVSSYSA-N 0 2 290.307 0.478 10 0 CCAELN O=C([O-])C[N@@H+]1CCC[C@@H]1C(=O)N1CCSCC1 ZINC000408180432 304067548 /nfs/dbraw/zinc/06/75/48/304067548.db2.gz QYJJKGPJDFTEJI-SECBINFHSA-N 0 2 258.343 0.111 10 0 CCAELN O=C([O-])C[N@H+]1CCC[C@@H]1C(=O)N1CCSCC1 ZINC000408180432 304067550 /nfs/dbraw/zinc/06/75/50/304067550.db2.gz QYJJKGPJDFTEJI-SECBINFHSA-N 0 2 258.343 0.111 10 0 CCAELN O=c1[nH]nc(S[C@@H]2CCN(C3CCOCC3)C2=O)[nH]1 ZINC000408440926 358095210 /nfs/dbraw/zinc/09/52/10/358095210.db2.gz BJZVOBQNEQCMBA-MRVPVSSYSA-N 0 2 284.341 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/nfs/dbraw/zinc/28/24/79/335282479.db2.gz IEVNUHBSTMZWMQ-UHFFFAOYSA-N 0 2 265.361 0.018 10 0 CCAELN CNc1cc(S(=O)(=O)Nc2cn[nH]c2)ccn1 ZINC000050655886 522575499 /nfs/dbraw/zinc/57/54/99/522575499.db2.gz QITCKRUQAAKNID-UHFFFAOYSA-N 0 2 253.287 0.647 10 0 CCAELN CNc1ncc(S(=O)(=O)Nc2c(C)n[nH]c2C)cn1 ZINC000050657138 522702063 /nfs/dbraw/zinc/70/20/63/522702063.db2.gz SPTVIIBUMIUHBT-UHFFFAOYSA-N 0 2 282.329 0.659 10 0 CCAELN C[C@@H](Cn1cc[nH+]c1)n1cnnc1SCC(=O)[O-] ZINC000049236247 524964214 /nfs/dbraw/zinc/96/42/14/524964214.db2.gz QVZVOZNDPQZSBE-QMMMGPOBSA-N 0 2 267.314 0.913 10 0 CCAELN CCN1C(=O)CC[C@H](C(=O)[O-])[C@@H]1c1[nH+]ccn1C ZINC000395329472 570284959 /nfs/dbraw/zinc/28/49/59/570284959.db2.gz AVAFXKYZVRIKOT-WCBMZHEXSA-N 0 2 251.286 0.804 10 0 CCAELN COC[C@@]1(C(=O)[O-])C[N@H+](Cc2ccc(C)cn2)CCO1 ZINC000711545341 969055684 /nfs/dbraw/zinc/05/56/84/969055684.db2.gz KLMJERGZWDQIML-CQSZACIVSA-N 0 2 280.324 0.692 10 0 CCAELN COC[C@@]1(C(=O)[O-])C[N@@H+](Cc2ccc(C)cn2)CCO1 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CS(=O)(=O)N1CC[NH2+][C@@H](c2ccc(C(=O)[O-])cc2)C1 ZINC000616654287 365409669 /nfs/dbraw/zinc/40/96/69/365409669.db2.gz PVUYMBVKPLUYFS-LLVKDONJSA-N 0 2 284.337 0.291 10 0 CCAELN C[C@@](O)(CNS(=O)(=O)CC(F)(F)F)C1CC1 ZINC000331739474 204109028 /nfs/dbraw/zinc/10/90/28/204109028.db2.gz DWXUDAOJYULUEH-SSDOTTSWSA-N 0 2 261.265 0.629 10 0 CCAELN CCn1c(C)nnc1C[N@@H+]1CCC[C@@]1(COC)C(=O)[O-] ZINC000649450115 397611342 /nfs/dbraw/zinc/61/13/42/397611342.db2.gz OTMMZMLGPMEUMJ-CYBMUJFWSA-N 0 2 282.344 0.672 10 0 CCAELN CCn1c(C)nnc1C[N@H+]1CCC[C@@]1(COC)C(=O)[O-] ZINC000649450115 397611344 /nfs/dbraw/zinc/61/13/44/397611344.db2.gz OTMMZMLGPMEUMJ-CYBMUJFWSA-N 0 2 282.344 0.672 10 0 CCAELN CCC[C@H](C)C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000020249861 171102871 /nfs/dbraw/zinc/10/28/71/171102871.db2.gz VKDIDGDDABHCKV-WCBMZHEXSA-N 0 2 253.302 0.958 10 0 CCAELN CCC[C@H](C)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000020249861 171102874 /nfs/dbraw/zinc/10/28/74/171102874.db2.gz 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O=c1[nH]nc(NCCc2cccc(F)c2)c(=O)[nH]1 ZINC000035179740 172032491 /nfs/dbraw/zinc/03/24/91/172032491.db2.gz NEFKBXAOBPJBOP-UHFFFAOYSA-N 0 2 250.233 0.252 10 0 CCAELN C[C@H]([NH2+]Cc1nnnn1Cc1ccccc1)C(=O)[O-] ZINC000035388231 172171022 /nfs/dbraw/zinc/17/10/22/172171022.db2.gz MWVWGOHKOOHSEM-VIFPVBQESA-N 0 2 261.285 0.284 10 0 CCAELN O=C([O-])CC[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000076406996 177019561 /nfs/dbraw/zinc/01/95/61/177019561.db2.gz HJBVGPHVFKWEDW-NSHDSACASA-N 0 2 270.329 0.032 10 0 CCAELN CC(C)c1cc(N2CCC(=O)CC2)nc(=N[N+](=O)[O-])[nH]1 ZINC000073679126 517483075 /nfs/dbraw/zinc/48/30/75/517483075.db2.gz VUMLEHQUQRAVGE-UHFFFAOYSA-N 0 2 279.300 0.795 10 0 CCAELN C[C@@H](CS(C)(=O)=O)NS(=O)(=O)[C@@H](C)C(F)(F)F ZINC000184755828 524838794 /nfs/dbraw/zinc/83/87/94/524838794.db2.gz UOVKLWNWAAKKDT-WDSKDSINSA-N 0 2 297.320 0.290 10 0 CCAELN C[C@H]1C[C@@H]1NC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000052296393 524850342 /nfs/dbraw/zinc/85/03/42/524850342.db2.gz 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RIASRNXWDDLDLR-UHFFFAOYSA-N 0 2 271.074 0.991 10 0 CCAELN CO[C@H](C)C(=O)N1CCCC[C@H]1c1n[nH]c(=O)[nH]1 ZINC000408073298 389824688 /nfs/dbraw/zinc/82/46/88/389824688.db2.gz PXPQUGXRJVAMFZ-SFYZADRCSA-N 0 2 254.290 0.599 10 0 CCAELN C[N@H+]1CCO[C@@H](CNC(=O)N[C@H]2CCCc3c[nH]nc32)C1 ZINC000268867012 132079768 /nfs/dbraw/zinc/07/97/68/132079768.db2.gz KRYYACIIVWCMBW-RYUDHWBXSA-N 0 2 293.371 0.417 10 0 CCAELN Cc1occc1C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000021962206 171342835 /nfs/dbraw/zinc/34/28/35/171342835.db2.gz QRTHGIYAZPPHMD-SNVBAGLBSA-N 0 2 263.253 0.737 10 0 CCAELN Cc1occc1C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000021962206 171342836 /nfs/dbraw/zinc/34/28/36/171342836.db2.gz QRTHGIYAZPPHMD-SNVBAGLBSA-N 0 2 263.253 0.737 10 0 CCAELN C[NH+]1CCN(c2nnc(SCC(=O)[O-])s2)CC1 ZINC000044242206 175155884 /nfs/dbraw/zinc/15/58/84/175155884.db2.gz FJVGBZSGMBTLJJ-UHFFFAOYSA-N 0 2 274.371 0.467 10 0 CCAELN CCCn1cc[nH+]c1CN1CCOC[C@H]1CC(=O)[O-] ZINC000072154145 176327934 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283.332 0.149 10 0 CCAELN CCCc1noc(C[N@H+]2CC[C@@](OC)(C(=O)[O-])C2)n1 ZINC000703768853 977194304 /nfs/dbraw/zinc/19/43/04/977194304.db2.gz IDXAOWZZYALZHQ-LBPRGKRZSA-N 0 2 269.301 0.698 10 0 CCAELN CCCc1noc(C[N@@H+]2CC[C@@](OC)(C(=O)[O-])C2)n1 ZINC000703768853 977194301 /nfs/dbraw/zinc/19/43/01/977194301.db2.gz IDXAOWZZYALZHQ-LBPRGKRZSA-N 0 2 269.301 0.698 10 0 CCAELN O=C([O-])c1ccc(C(=O)N2CC(n3cc[nH+]c3)C2)[nH]1 ZINC000707479432 977392043 /nfs/dbraw/zinc/39/20/43/977392043.db2.gz VZNKUVUPXNVWKI-UHFFFAOYSA-N 0 2 260.253 0.607 10 0 CCAELN Cc1cc(C(=O)[O-])oc1C(=O)N1CC[N@@H+](C)C[C@H]1CO ZINC000717257246 977888911 /nfs/dbraw/zinc/88/89/11/977888911.db2.gz PZXGADGHDBLCBA-VIFPVBQESA-N 0 2 282.296 0.035 10 0 CCAELN Cc1cc(C(=O)[O-])oc1C(=O)N1CC[N@H+](C)C[C@H]1CO ZINC000717257246 977888920 /nfs/dbraw/zinc/88/89/20/977888920.db2.gz PZXGADGHDBLCBA-VIFPVBQESA-N 0 2 282.296 0.035 10 0 CCAELN O=C(Cn1cc[nH+]c1)N[C@H](Cc1cncs1)C(=O)[O-] ZINC000719026818 977987548 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CCn1c(C)nnc1C[N@@H+]1C[C@@H](OC)C[C@]1(C)C(=O)[O-] ZINC000634694449 372137616 /nfs/dbraw/zinc/13/76/16/372137616.db2.gz GSQSKEBZULAUJC-GXFFZTMASA-N 0 2 282.344 0.670 10 0 CCAELN CCn1c(C)nnc1C[N@H+]1C[C@@H](OC)C[C@]1(C)C(=O)[O-] ZINC000634694449 372137625 /nfs/dbraw/zinc/13/76/25/372137625.db2.gz GSQSKEBZULAUJC-GXFFZTMASA-N 0 2 282.344 0.670 10 0 CCAELN CC(=O)NC1CN(C(=O)c2cc(F)c(F)c(O)c2F)C1 ZINC000191475152 130240673 /nfs/dbraw/zinc/24/06/73/130240673.db2.gz PEQGUCKSDQWNQB-UHFFFAOYSA-N 0 2 288.225 0.770 10 0 CCAELN O=C([O-])[C@H]1CCC[N@@H+]1Cc1cc(=O)n2ncsc2n1 ZINC000035303700 172119218 /nfs/dbraw/zinc/11/92/18/172119218.db2.gz FYMKBHLTTPPKMT-MRVPVSSYSA-N 0 2 280.309 0.200 10 0 CCAELN O=C([O-])[C@H]1CCC[N@H+]1Cc1cc(=O)n2ncsc2n1 ZINC000035303700 172119220 /nfs/dbraw/zinc/11/92/20/172119220.db2.gz FYMKBHLTTPPKMT-MRVPVSSYSA-N 0 2 280.309 0.200 10 0 CCAELN CCn1cc(S(=O)(=O)Nc2cnn(C)c2)c(N)n1 ZINC000037559265 173269772 /nfs/dbraw/zinc/26/97/72/173269772.db2.gz GOIZKNGDQUEPAZ-UHFFFAOYSA-N 0 2 270.318 0.020 10 0 CCAELN CCn1cc(NS(=O)(=O)c2c[nH]nc2N)cn1 ZINC000037559307 173270044 /nfs/dbraw/zinc/27/00/44/173270044.db2.gz RBJAZTVEZCATDM-UHFFFAOYSA-N 0 2 256.291 0.009 10 0 CCAELN Cc1ccncc1NS(=O)(=O)c1c[nH]nc1N ZINC000071413552 176159078 /nfs/dbraw/zinc/15/90/78/176159078.db2.gz WCUMEZWHZNGHRS-UHFFFAOYSA-N 0 2 253.287 0.496 10 0 CCAELN Cn1cc([C@@H]2CCC[N@@H+]2C[C@H]2C[NH2+]CCO2)cn1 ZINC000311129854 545012353 /nfs/dbraw/zinc/01/23/53/545012353.db2.gz WHNCHXXKGOKQQQ-OLZOCXBDSA-N 0 2 250.346 0.545 10 0 CCAELN CC(C)C[C@@H](NC(=O)[C@@H]1CC(F)(F)C[NH2+]1)C(=O)[O-] ZINC000580453087 330139080 /nfs/dbraw/zinc/13/90/80/330139080.db2.gz NHQHIKKTUSJETF-SFYZADRCSA-N 0 2 264.272 0.599 10 0 CCAELN Cc1cc(=O)c2c(cc3c(c2O)C=C[C@](O)(CO)CO3)o1 ZINC000000897964 560179148 /nfs/dbraw/zinc/17/91/48/560179148.db2.gz IVVDHMXDSFGHMC-HNNXBMFYSA-N 0 2 290.271 0.936 10 0 in-vitro CCAELN Cc1cc(=O)c2c(cc3c(c2O)C=C[C@@](O)(CO)CO3)o1 ZINC000000897961 560179167 /nfs/dbraw/zinc/17/91/67/560179167.db2.gz IVVDHMXDSFGHMC-OAHLLOKOSA-N 0 2 290.271 0.936 10 0 biogenic,in-vitro CCAELN CCOC[C@H](C)OC(=O)Cc1c(C)nc2cc[nH]n2c1=O ZINC000190753164 625462969 /nfs/dbraw/zinc/46/29/69/625462969.db2.gz SXABEPOWKOTJMX-VIFPVBQESA-N 0 2 293.323 0.842 10 0 CCAELN O=C([O-])[C@@H]1C[C@H]1C(=O)N[C@@H]1CCC[C@@H]1n1cc[nH+]c1 ZINC000225481929 637673018 /nfs/dbraw/zinc/67/30/18/637673018.db2.gz PRXZRFQVGUKCRA-DBIOUOCHSA-N 0 2 263.297 0.814 10 0 CCAELN C[C@@H]1CCN(C(=O)NC[C@H]2C[N@H+](C)CCO2)[C@H](C(=O)[O-])C1 ZINC000253160045 649840478 /nfs/dbraw/zinc/84/04/78/649840478.db2.gz SLYAETLQJSIDPH-WOPDTQHZSA-N 0 2 299.371 0.212 10 0 CCAELN C[C@@H]1CCN(C(=O)NC[C@H]2C[N@@H+](C)CCO2)[C@H](C(=O)[O-])C1 ZINC000253160045 649840479 /nfs/dbraw/zinc/84/04/79/649840479.db2.gz SLYAETLQJSIDPH-WOPDTQHZSA-N 0 2 299.371 0.212 10 0 CCAELN C[N@H+](Cc1nc(C(=O)[O-])cs1)CC(C)(CO)CO ZINC000689277043 976245517 /nfs/dbraw/zinc/24/55/17/976245517.db2.gz SRKIVRMCQVKWIH-UHFFFAOYSA-N 0 2 274.342 0.264 10 0 CCAELN C[N@@H+](Cc1nc(C(=O)[O-])cs1)CC(C)(CO)CO ZINC000689277043 976245527 /nfs/dbraw/zinc/24/55/27/976245527.db2.gz SRKIVRMCQVKWIH-UHFFFAOYSA-N 0 2 274.342 0.264 10 0 CCAELN Cc1[nH+]c(NC[C@@H]2COCCN2C)ccc1C(=O)[O-] ZINC000700244525 976939012 /nfs/dbraw/zinc/93/90/12/976939012.db2.gz QWOBVHAOWJXDPX-SNVBAGLBSA-N 0 2 265.313 0.831 10 0 CCAELN Cc1nc(NC[C@@H]2COCC[N@H+]2C)ccc1C(=O)[O-] ZINC000700244525 976939026 /nfs/dbraw/zinc/93/90/26/976939026.db2.gz QWOBVHAOWJXDPX-SNVBAGLBSA-N 0 2 265.313 0.831 10 0 CCAELN Cc1nc(NC[C@@H]2COCC[N@@H+]2C)ccc1C(=O)[O-] ZINC000700244525 976939038 /nfs/dbraw/zinc/93/90/38/976939038.db2.gz QWOBVHAOWJXDPX-SNVBAGLBSA-N 0 2 265.313 0.831 10 0 CCAELN O=C([O-])c1cc(S(=O)(=O)N2CC[C@@H]([NH+]3CCC3)C2)c[nH]1 ZINC000702280586 977077183 /nfs/dbraw/zinc/07/71/83/977077183.db2.gz OFSWRFDOELAFIR-SECBINFHSA-N 0 2 299.352 0.182 10 0 CCAELN Cc1nc(N2C[C@H]3COCC[C@@]3(C(=O)[O-])C2)cc[nH+]1 ZINC000715765863 977781366 /nfs/dbraw/zinc/78/13/66/977781366.db2.gz OHPOMGQODIHSPA-GXFFZTMASA-N 0 2 263.297 0.713 10 0 CCAELN C[N@@H+]1CCO[C@@H](CNC(=O)NC2CC[NH+](C3CC3)CC2)C1 ZINC000104779728 349717948 /nfs/dbraw/zinc/71/79/48/349717948.db2.gz NRQFGMAECJHWOT-AWEZNQCLSA-N 0 2 296.415 0.243 10 0 CCAELN CC(C)(C)OC(=O)N[C@H](Cc1[nH]cc[nH+]1)C(=O)[O-] ZINC000044295096 348317603 /nfs/dbraw/zinc/31/76/03/348317603.db2.gz IGFVLNAGEZUMMM-SSDOTTSWSA-N 0 2 255.274 0.930 10 0 CCAELN CC(=O)c1cc(C[N@@H+]2C[C@H](O)C[C@H]2C(=O)[O-])cs1 ZINC000244763863 352311426 /nfs/dbraw/zinc/31/14/26/352311426.db2.gz OWTWETZJUIZKGB-ZJUUUORDSA-N 0 2 269.322 0.971 10 0 CCAELN CC(=O)c1cc(C[N@H+]2C[C@H](O)C[C@H]2C(=O)[O-])cs1 ZINC000244763863 352311429 /nfs/dbraw/zinc/31/14/29/352311429.db2.gz OWTWETZJUIZKGB-ZJUUUORDSA-N 0 2 269.322 0.971 10 0 CCAELN CS[C@@H](CO)[C@H](C)NS(=O)(=O)CC(F)(F)F ZINC000332509396 354690209 /nfs/dbraw/zinc/69/02/09/354690209.db2.gz WWUGAZKSYMYYRU-WDSKDSINSA-N 0 2 281.321 0.581 10 0 CCAELN Nc1noc(CCNc2nc(C3CC3)nc3c2CCC3)n1 ZINC000329142941 202202719 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ZINC000038030624 174022390 /nfs/dbraw/zinc/02/23/90/174022390.db2.gz WCXXSDXMQKXFON-UHFFFAOYSA-N 0 2 298.324 0.195 10 0 CCAELN CN(CCC(=O)[O-])c1[nH+]c2c(cc1C(N)=O)CCC2 ZINC000044419775 175173529 /nfs/dbraw/zinc/17/35/29/175173529.db2.gz DDAMVHTYGCOVKR-UHFFFAOYSA-N 0 2 263.297 0.580 10 0 CCAELN CN1CCO[C@@H]2CN(C(=O)c3cc(F)c(O)c(F)c3)C[C@H]21 ZINC000408407503 290096122 /nfs/dbraw/zinc/09/61/22/290096122.db2.gz LSKIWPKFBLVGRH-VXGBXAGGSA-N 0 2 298.289 0.825 10 0 CCAELN CNc1ccc(S(=O)(=O)Nc2nncs2)cn1 ZINC000050631856 522639532 /nfs/dbraw/zinc/63/95/32/522639532.db2.gz XHQNQBWHMWMFTN-UHFFFAOYSA-N 0 2 271.327 0.776 10 0 CCAELN CNc1ncccc1S(=O)(=O)Nc1cnoc1 ZINC000061685954 522715928 /nfs/dbraw/zinc/71/59/28/522715928.db2.gz WAQVHMZPHXYBPW-UHFFFAOYSA-N 0 2 254.271 0.912 10 0 CCAELN C[C@@H](Cn1cc[nH+]c1)n1nnnc1SCC(=O)[O-] ZINC000049236490 524966378 /nfs/dbraw/zinc/96/63/78/524966378.db2.gz CTVAPBBNROWPFG-ZETCQYMHSA-N 0 2 268.302 0.308 10 0 CCAELN Cn1ncc2c1[nH]cc(C(=O)N[C@H]1CCCOCC1)c2=O 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Cc1cc(C(=O)N2CC[N@@H+](C)[C@H](CO)C2)oc1C(=O)[O-] ZINC000687595169 976151185 /nfs/dbraw/zinc/15/11/85/976151185.db2.gz TZMUXDVRHZQDSA-VIFPVBQESA-N 0 2 282.296 0.035 10 0 CCAELN Cc1cc(C(=O)N2CC[N@H+](C)[C@H](CO)C2)oc1C(=O)[O-] ZINC000687595169 976151189 /nfs/dbraw/zinc/15/11/89/976151189.db2.gz TZMUXDVRHZQDSA-VIFPVBQESA-N 0 2 282.296 0.035 10 0 CCAELN O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H]1C[C@H]2C[C@H]2C1 ZINC000695877483 976806350 /nfs/dbraw/zinc/80/63/50/976806350.db2.gz AQQAMDAYTOVMDW-SJQPAMGKSA-N 0 2 263.297 0.568 10 0 CCAELN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H]1C[C@H]2C[C@H]2C1 ZINC000695877483 976806360 /nfs/dbraw/zinc/80/63/60/976806360.db2.gz AQQAMDAYTOVMDW-SJQPAMGKSA-N 0 2 263.297 0.568 10 0 CCAELN Cc1cc(C(=O)[O-])ccc1S(=O)(=O)NC[C@H]1CC[N@H+]1C ZINC000710124372 977483151 /nfs/dbraw/zinc/48/31/51/977483151.db2.gz UTCUIPHYEWMQOH-LLVKDONJSA-N 0 2 298.364 0.676 10 0 CCAELN Cc1cc(C(=O)[O-])ccc1S(=O)(=O)NC[C@H]1CC[N@@H+]1C ZINC000710124372 977483155 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CSCC(=O)N1CCCC[C@@H]1c1n[nH]c(=O)[nH]1 ZINC000408074011 357904017 /nfs/dbraw/zinc/90/40/17/357904017.db2.gz RZHWVBDAFUGSOV-SSDOTTSWSA-N 0 2 256.331 0.927 10 0 CCAELN CC(C)[C@](C)(O)CNS(=O)(=O)CC(F)(F)F ZINC000408306283 358024387 /nfs/dbraw/zinc/02/43/87/358024387.db2.gz CHDYFMBGYWOVHF-SSDOTTSWSA-N 0 2 263.281 0.875 10 0 CCAELN O=C(c1c[nH]c2nc(=O)[nH]c(=O)c-2c1)c1ccccc1O ZINC000010025345 170395897 /nfs/dbraw/zinc/39/58/97/170395897.db2.gz NSOJKQBJYKOEDO-UHFFFAOYSA-N 0 2 283.243 0.960 10 0 CCAELN C[C@@H](C(=O)[O-])[NH+]1CCN(C(=O)Cc2cccs2)CC1 ZINC000020180690 171045204 /nfs/dbraw/zinc/04/52/04/171045204.db2.gz VLMOLUOOKQFWEM-JTQLQIEISA-N 0 2 282.365 0.908 10 0 CCAELN CN(c1[nH+]cccc1C(=O)[O-])[C@@H]1CCS(=O)(=O)C1 ZINC000035179998 172033176 /nfs/dbraw/zinc/03/31/76/172033176.db2.gz BCXQXACMDKSDJB-MRVPVSSYSA-N 0 2 270.310 0.403 10 0 CCAELN [NH3+][C@@H](CSCc1nc(=O)c2sccc2[nH]1)C(=O)[O-] ZINC000035296490 172109043 /nfs/dbraw/zinc/10/90/43/172109043.db2.gz WWAWJNJDWJOPMW-YFKPBYRVSA-N 0 2 285.350 0.630 10 0 CCAELN CCCn1nnnc1C[NH+]1CCC(C(=O)[O-])CC1 ZINC000035299674 172114261 /nfs/dbraw/zinc/11/42/61/172114261.db2.gz XXZAKOHEBPATEC-UHFFFAOYSA-N 0 2 253.306 0.380 10 0 CCAELN Cc1ccnc(NS(=O)(=O)c2ccccc2NN)c1 ZINC000035354679 172145706 /nfs/dbraw/zinc/14/57/06/172145706.db2.gz PWARIXVWVKRDIA-UHFFFAOYSA-N 0 2 278.337 0.898 10 0 CCAELN Nc1cc(F)ccc1NS(=O)(=O)c1cn[nH]c1 ZINC000037744358 173666780 /nfs/dbraw/zinc/66/67/80/173666780.db2.gz DVIOHGSEUXETSV-UHFFFAOYSA-N 0 2 256.262 0.932 10 0 CCAELN COC(=O)C[C@H]1CCCCN1C(=O)c1cc(O)[nH]c(=O)c1 ZINC000038026418 174011558 /nfs/dbraw/zinc/01/15/58/174011558.db2.gz OCMWUXGNFQGONK-SNVBAGLBSA-N 0 2 294.307 0.638 10 0 CCAELN Cn1cc[nH+]c1CNC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-] ZINC000071275631 176106742 /nfs/dbraw/zinc/10/67/42/176106742.db2.gz AZHDVIMPTIIWFJ-UWVGGRQHSA-N 0 2 265.313 0.927 10 0 CCAELN CCOC(=O)c1n[nH]nc1[C@H]1CCCS1(=O)=O ZINC000725266472 545885834 /nfs/dbraw/zinc/88/58/34/545885834.db2.gz ABTMAKGXSBSXDB-ZCFIWIBFSA-N 0 2 259.287 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ZINC000716235937 977822641 /nfs/dbraw/zinc/82/26/41/977822641.db2.gz PBBCFOOGMBOPDJ-VXNVDRBHSA-N 0 2 277.284 0.265 10 0 CCAELN C[C@H](C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-])[C@@H]1CCCO1 ZINC000720590138 978039909 /nfs/dbraw/zinc/03/99/09/978039909.db2.gz ZLDFRWNZIOTDIG-LSJOCFKGSA-N 0 2 281.312 0.337 10 0 CCAELN C[C@H](C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-])[C@@H]1CCCO1 ZINC000720590138 978039918 /nfs/dbraw/zinc/03/99/18/978039918.db2.gz ZLDFRWNZIOTDIG-LSJOCFKGSA-N 0 2 281.312 0.337 10 0 CCAELN [NH3+][C@@H](CC(=O)NCCCCCC(=O)[O-])C(F)F ZINC000724721463 978236907 /nfs/dbraw/zinc/23/69/07/978236907.db2.gz NGPWQFZDVZZZCE-ZETCQYMHSA-N 0 2 252.261 0.730 10 0 CCAELN COC(=O)C1N=NN(Cc2ccc(F)cc2)C1=O ZINC000058823547 348632008 /nfs/dbraw/zinc/63/20/08/348632008.db2.gz SOXLTRYIAQORGH-UHFFFAOYSA-N 0 2 251.217 0.958 10 0 CCAELN O=C(c1cc(F)c(F)c(O)c1F)N1CCO[C@H](CO)C1 ZINC000167549465 350811900 /nfs/dbraw/zinc/81/19/00/350811900.db2.gz ZLIPCFLCAMNUPK-LURJTMIESA-N 0 2 291.225 0.643 10 0 CCAELN 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ZINC000563550861 291237866 /nfs/dbraw/zinc/23/78/66/291237866.db2.gz VGMVSTIEOBJEJC-MRVPVSSYSA-N 0 2 278.299 0.991 10 0 CCAELN CC[C@H](C(=O)[O-])N(C)C(=O)[C@@H]1CC(F)(F)C[NH2+]1 ZINC000656855973 412861160 /nfs/dbraw/zinc/86/11/60/412861160.db2.gz WJAMPTWGTFIJAT-NKWVEPMBSA-N 0 2 250.245 0.305 10 0 CCAELN CCOCC[NH+]1CCN(CC[N@H+]2CCO[C@@H](C)C2)C[C@H]1C ZINC000249216141 285106611 /nfs/dbraw/zinc/10/66/11/285106611.db2.gz FBBWMBDOYLUFBE-CVEARBPZSA-N 0 2 299.459 0.750 10 0 CCAELN C[C@@H](O)C1CCN(S(=O)(=O)NCC(F)(F)F)CC1 ZINC000235247276 389164993 /nfs/dbraw/zinc/16/49/93/389164993.db2.gz AWHFVXWUELBCHA-SSDOTTSWSA-N 0 2 290.307 0.476 10 0 CCAELN O=C([O-])CN1CCCC[C@H]([N@H+]2C[C@H]3CC[C@@H](C2)O3)C1=O ZINC000643873940 390591275 /nfs/dbraw/zinc/59/12/75/390591275.db2.gz KGLRKSILENULMT-TUAOUCFPSA-N 0 2 282.340 0.315 10 0 CCAELN O=C([O-])CN1CCCC[C@H]([N@@H+]2C[C@H]3CC[C@@H](C2)O3)C1=O ZINC000643873940 390591278 /nfs/dbraw/zinc/59/12/78/390591278.db2.gz KGLRKSILENULMT-TUAOUCFPSA-N 0 2 282.340 0.315 10 0 CCAELN C[C@@H]([NH2+]Cc1nc(=O)c2sccc2[nH]1)C(=O)[O-] ZINC000035388913 172171331 /nfs/dbraw/zinc/17/13/31/172171331.db2.gz WWFLRZVTKNIZHC-RXMQYKEDSA-N 0 2 253.283 0.547 10 0 CCAELN O=C([O-])CC[C@H]1CN(CC[NH+]2CCOCC2)C(=O)O1 ZINC000076413893 177021508 /nfs/dbraw/zinc/02/15/08/177021508.db2.gz VFPZZJZZYRFSKF-JTQLQIEISA-N 0 2 272.301 0.004 10 0 CCAELN C[C@@H](O)c1ccc(S(=O)(=O)Nc2nnn(C)n2)cc1 ZINC000127644055 544606897 /nfs/dbraw/zinc/60/68/97/544606897.db2.gz XYMMUXUAJWAKCO-SSDOTTSWSA-N 0 2 283.313 0.064 10 0 CCAELN C[C@H]1OCC[C@@H]1NC(=O)N=c1nc2n([nH]1)CCCC2 ZINC000333718481 534123293 /nfs/dbraw/zinc/12/32/93/534123293.db2.gz UULINFTUIMMVML-BDAKNGLRSA-N 0 2 265.317 0.335 10 0 CCAELN CCC[C@@H](C)NC(=O)C[N@H+](CCOC)CC(=O)[O-] ZINC000049607463 520655189 /nfs/dbraw/zinc/65/51/89/520655189.db2.gz REFDHNHPCDORPG-SNVBAGLBSA-N 0 2 260.334 0.324 10 0 CCAELN CCC[C@@H](C)NC(=O)C[N@@H+](CCOC)CC(=O)[O-] ZINC000049607463 520655193 /nfs/dbraw/zinc/65/51/93/520655193.db2.gz REFDHNHPCDORPG-SNVBAGLBSA-N 0 2 260.334 0.324 10 0 CCAELN CC[C@H](NC(=O)N[C@H](C)Cn1cc[nH+]c1)C(=O)[O-] ZINC000049239115 522473345 /nfs/dbraw/zinc/47/33/45/522473345.db2.gz LUPNFQZMEQRYLP-BDAKNGLRSA-N 0 2 254.290 0.434 10 0 CCAELN O=C(O)c1cn(C[C@@H](O)CO)c2ccccc2c1=O ZINC000062660790 526401817 /nfs/dbraw/zinc/40/18/17/526401817.db2.gz NWKLNRFTGZLDNI-MRVPVSSYSA-N 0 2 263.249 0.053 10 0 CCAELN O=C([O-])C1=NN(CCCn2cc[nH+]c2)C(=O)CC1 ZINC000049328581 527560349 /nfs/dbraw/zinc/56/03/49/527560349.db2.gz BOWXKXOYNFTJFD-UHFFFAOYSA-N 0 2 250.258 0.336 10 0 CCAELN CO[C@@H]1C[C@@H](C(=O)[O-])N(C(=O)c2ccc3[nH+]ccn3c2)C1 ZINC000262213874 536763186 /nfs/dbraw/zinc/76/31/86/536763186.db2.gz YMALGLPOGQNZRT-MNOVXSKESA-N 0 2 289.291 0.648 10 0 CCAELN CC(C)(C)OC(=O)NCCc1cc(=O)n2[nH]c(N)nc2n1 ZINC000757120736 581694974 /nfs/dbraw/zinc/69/49/74/581694974.db2.gz HDHQCXUOTDWFSE-UHFFFAOYSA-N 0 2 294.315 0.067 10 0 CCAELN O=C([O-])c1n[nH+]c2ccccc2c1N1CCO[C@H](CO)C1 ZINC000167209029 636954714 /nfs/dbraw/zinc/95/47/14/636954714.db2.gz JPLTUKFVPLQHBF-VIFPVBQESA-N 0 2 289.291 0.526 10 0 CCAELN CC[C@H](C)[C@H](NC(=O)NC[C@H]1C[N@H+](C)CCO1)C(=O)[O-] ZINC000091675788 649709537 /nfs/dbraw/zinc/70/95/37/649709537.db2.gz AXTUKZFIEVDZFO-DCAQKATOSA-N 0 2 287.360 0.116 10 0 CCAELN CC[C@H](C)[C@H](NC(=O)NC[C@H]1C[N@@H+](C)CCO1)C(=O)[O-] ZINC000091675788 649709540 /nfs/dbraw/zinc/70/95/40/649709540.db2.gz AXTUKZFIEVDZFO-DCAQKATOSA-N 0 2 287.360 0.116 10 0 CCAELN O=C([O-])C1C[NH+](CCS(=O)(=O)C2CCCCC2)C1 ZINC000704163219 969003568 /nfs/dbraw/zinc/00/35/68/969003568.db2.gz AMFNGKFQYXIGLA-UHFFFAOYSA-N 0 2 275.370 0.750 10 0 CCAELN C[C@@H]1C[N@H+](Cc2nnn(C(C)(C)C)n2)C[C@H]1C(=O)[O-] ZINC000690579995 976324035 /nfs/dbraw/zinc/32/40/35/976324035.db2.gz KFAHKQLMTCSCQJ-RKDXNWHRSA-N 0 2 267.333 0.581 10 0 CCAELN C[C@@H]1C[N@@H+](Cc2nnn(C(C)(C)C)n2)C[C@H]1C(=O)[O-] ZINC000690579995 976324046 /nfs/dbraw/zinc/32/40/46/976324046.db2.gz KFAHKQLMTCSCQJ-RKDXNWHRSA-N 0 2 267.333 0.581 10 0 CCAELN C[C@@H](C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-])[C@H]1CCCO1 ZINC000720590122 978040279 /nfs/dbraw/zinc/04/02/79/978040279.db2.gz ZLDFRWNZIOTDIG-DVVUODLYSA-N 0 2 281.312 0.337 10 0 CCAELN C[C@@H](C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-])[C@H]1CCCO1 ZINC000720590122 978040285 /nfs/dbraw/zinc/04/02/85/978040285.db2.gz ZLDFRWNZIOTDIG-DVVUODLYSA-N 0 2 281.312 0.337 10 0 CCAELN C[N@@H+]1CCO[C@H](CNC(=O)NC2CC[NH+](C3CC3)CC2)C1 ZINC000104779725 349718023 /nfs/dbraw/zinc/71/80/23/349718023.db2.gz NRQFGMAECJHWOT-CQSZACIVSA-N 0 2 296.415 0.243 10 0 CCAELN O=C([O-])C[N@@H+]1CCC[C@H]1C(=O)N1CCSCC1 ZINC000408180433 357956487 /nfs/dbraw/zinc/95/64/87/357956487.db2.gz QYJJKGPJDFTEJI-VIFPVBQESA-N 0 2 258.343 0.111 10 0 CCAELN O=C([O-])C[N@H+]1CCC[C@H]1C(=O)N1CCSCC1 ZINC000408180433 357956491 /nfs/dbraw/zinc/95/64/91/357956491.db2.gz QYJJKGPJDFTEJI-VIFPVBQESA-N 0 2 258.343 0.111 10 0 CCAELN NC(=O)CC[C@H]([NH2+]c1ccc(O)c(O)c1)C(=O)[O-] ZINC000005161732 388762694 /nfs/dbraw/zinc/76/26/94/388762694.db2.gz SGMDQKBASJSDDV-ZETCQYMHSA-N 0 2 254.242 0.228 10 0 CCAELN CCc1nc(CN2CC[N@H+](C[C@@H](C)O)[C@H](C)C2)n[nH]1 ZINC000181687670 389691452 /nfs/dbraw/zinc/69/14/52/389691452.db2.gz LPQODRRVVPEYLN-GHMZBOCLSA-N 0 2 267.377 0.254 10 0 CCAELN CCc1nc(CN2CC[N@@H+](C[C@@H](C)O)[C@H](C)C2)n[nH]1 ZINC000181687670 389691456 /nfs/dbraw/zinc/69/14/56/389691456.db2.gz LPQODRRVVPEYLN-GHMZBOCLSA-N 0 2 267.377 0.254 10 0 CCAELN COC[C@@]1(C(=O)[O-])CCC[N@@H+]1CC(=O)NCC(C)C ZINC000643878793 390592854 /nfs/dbraw/zinc/59/28/54/390592854.db2.gz CSYBFYQPINYCTR-CYBMUJFWSA-N 0 2 272.345 0.324 10 0 CCAELN COC[C@@]1(C(=O)[O-])CCC[N@H+]1CC(=O)NCC(C)C ZINC000643878793 390592859 /nfs/dbraw/zinc/59/28/59/390592859.db2.gz CSYBFYQPINYCTR-CYBMUJFWSA-N 0 2 272.345 0.324 10 0 CCAELN O=c1cc(O)[nH]c(=O)n1Cc1cccc(Cl)c1 ZINC000006057815 170172691 /nfs/dbraw/zinc/17/26/91/170172691.db2.gz CCBIHLFDDXRYTR-UHFFFAOYSA-N 0 2 252.657 0.944 10 0 CCAELN O=c1cc(O)n(Cc2cccc(Cl)c2)c(=O)[nH]1 ZINC000006057815 170172692 /nfs/dbraw/zinc/17/26/92/170172692.db2.gz CCBIHLFDDXRYTR-UHFFFAOYSA-N 0 2 252.657 0.944 10 0 CCAELN CO[C@H]1C[C@@H](CO)N(c2ccc(C(=O)[O-])c[nH+]2)C1 ZINC000311025377 411747889 /nfs/dbraw/zinc/74/78/89/411747889.db2.gz RTTADVKCYLVTKO-UWVGGRQHSA-N 0 2 252.270 0.366 10 0 CCAELN C[C@H](C(=O)[O-])[NH+]1CCN(C(=O)Cc2cccs2)CC1 ZINC000020180688 171044703 /nfs/dbraw/zinc/04/47/03/171044703.db2.gz VLMOLUOOKQFWEM-SNVBAGLBSA-N 0 2 282.365 0.908 10 0 CCAELN CCCc1nnc(NS(=O)(=O)N(C)C)s1 ZINC000039891630 174174582 /nfs/dbraw/zinc/17/45/82/174174582.db2.gz XLUNJYMGLJNHMU-UHFFFAOYSA-N 0 2 250.349 0.709 10 0 CCAELN CC(C)=CCC[N@@H+]1Cc2nncn2C[C@@H]1C(=O)[O-] ZINC000662216707 414697339 /nfs/dbraw/zinc/69/73/39/414697339.db2.gz VFWULFUVURTEQP-SNVBAGLBSA-N 0 2 250.302 0.903 10 0 CCAELN CC(C)=CCC[N@H+]1Cc2nncn2C[C@@H]1C(=O)[O-] ZINC000662216707 414697340 /nfs/dbraw/zinc/69/73/40/414697340.db2.gz VFWULFUVURTEQP-SNVBAGLBSA-N 0 2 250.302 0.903 10 0 CCAELN O=C(N=c1nc2n([nH]1)CCCC2)N[C@H]1CCO[C@@H]1C1CC1 ZINC000333611923 545040839 /nfs/dbraw/zinc/04/08/39/545040839.db2.gz FAEBCAWJYXOQOZ-CMPLNLGQSA-N 0 2 291.355 0.725 10 0 CCAELN CNc1ncc(S(=O)(=O)Nc2ccnn2C)cn1 ZINC000050672863 522703872 /nfs/dbraw/zinc/70/38/72/522703872.db2.gz OIULYRSHXSFHRK-UHFFFAOYSA-N 0 2 268.302 0.053 10 0 CCAELN CN1CCc2cc([NH2+]CCS(=O)(=O)[O-])ccc21 ZINC000757135099 581940996 /nfs/dbraw/zinc/94/09/96/581940996.db2.gz YKKJDNMKHBMYJF-UHFFFAOYSA-N 0 2 256.327 0.979 10 0 CCAELN C[C@H](C(=O)[O-])C(=O)NCc1nc(C[NH+](C)C)cs1 ZINC000722392278 955196749 /nfs/dbraw/zinc/19/67/49/955196749.db2.gz SSXKKZKZUSZRBP-ZETCQYMHSA-N 0 2 271.342 0.542 10 0 CCAELN C[C@@H]1C[C@H](C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)[O-])[C@H](C)O1 ZINC000686427539 976109300 /nfs/dbraw/zinc/10/93/00/976109300.db2.gz FBWRPAUKMMZATM-IFFSRLJSSA-N 0 2 281.312 0.335 10 0 CCAELN C[C@@H]1C[C@H](C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)[O-])[C@H](C)O1 ZINC000686427539 976109307 /nfs/dbraw/zinc/10/93/07/976109307.db2.gz FBWRPAUKMMZATM-IFFSRLJSSA-N 0 2 281.312 0.335 10 0 CCAELN Cn1ncc(Cl)c1C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000696530021 976818747 /nfs/dbraw/zinc/81/87/47/976818747.db2.gz DBNCFKOQDBCAMZ-MRVPVSSYSA-N 0 2 297.702 0.222 10 0 CCAELN Cn1ncc(Cl)c1C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000696530021 976818754 /nfs/dbraw/zinc/81/87/54/976818754.db2.gz DBNCFKOQDBCAMZ-MRVPVSSYSA-N 0 2 297.702 0.222 10 0 CCAELN CC(C)(C)n1nnc(C[NH2+]C[C@@H]2[C@@H](C(=O)[O-])C2(F)F)n1 ZINC000715696006 977778533 /nfs/dbraw/zinc/77/85/33/977778533.db2.gz UHLVBQYLOLYGOU-SVRRBLITSA-N 0 2 289.286 0.484 10 0 CCAELN COC[C@]1(C(=O)[O-])CCC[N@@H+]1Cc1nn(C)cc1C ZINC000723961988 978221726 /nfs/dbraw/zinc/22/17/26/978221726.db2.gz AWFPJSZGSLQQEX-ZDUSSCGKSA-N 0 2 267.329 0.794 10 0 CCAELN COC[C@]1(C(=O)[O-])CCC[N@H+]1Cc1nn(C)cc1C ZINC000723961988 978221735 /nfs/dbraw/zinc/22/17/35/978221735.db2.gz AWFPJSZGSLQQEX-ZDUSSCGKSA-N 0 2 267.329 0.794 10 0 CCAELN CC(C)(C)n1cc(C[N@@H+]2C[C@@H](O)C[C@@H]2C(=O)[O-])cn1 ZINC000822249380 978928724 /nfs/dbraw/zinc/92/87/24/978928724.db2.gz GGMNADZVTOLRDO-WDEREUQCSA-N 0 2 267.329 0.658 10 0 CCAELN CC(C)(C)n1cc(C[N@H+]2C[C@@H](O)C[C@@H]2C(=O)[O-])cn1 ZINC000822249380 978928727 /nfs/dbraw/zinc/92/87/27/978928727.db2.gz GGMNADZVTOLRDO-WDEREUQCSA-N 0 2 267.329 0.658 10 0 CCAELN CCCCS(=O)(=O)N1Cc2[nH+]c[nH]c2C[C@H]1C(=O)[O-] ZINC000092778653 349505376 /nfs/dbraw/zinc/50/53/76/349505376.db2.gz BMVBDFYBHIVNNN-JTQLQIEISA-N 0 2 287.341 0.351 10 0 CCAELN CCCCS(=O)(=O)N1Cc2[nH]c[nH+]c2C[C@H]1C(=O)[O-] ZINC000092778653 349505379 /nfs/dbraw/zinc/50/53/79/349505379.db2.gz BMVBDFYBHIVNNN-JTQLQIEISA-N 0 2 287.341 0.351 10 0 CCAELN O=c1[nH]c(=O)n(CCc2ccccc2)nc1Br ZINC000143908240 350461000 /nfs/dbraw/zinc/46/10/00/350461000.db2.gz WMJFYCUMKSICCQ-UHFFFAOYSA-N 0 2 296.124 0.937 10 0 CCAELN C[C@H](C(F)(F)F)S(=O)(=O)N[C@@H](C)C(=O)N(C)C ZINC000190579590 351727479 /nfs/dbraw/zinc/72/74/79/351727479.db2.gz CGIOHWQVRWTOAS-NTSWFWBYSA-N 0 2 276.280 0.333 10 0 CCAELN CSC[C@](C)(O)CNS(=O)(=O)CC(F)(F)F ZINC000332484012 354684777 /nfs/dbraw/zinc/68/47/77/354684777.db2.gz PEJXMIXNVKUFNQ-ZCFIWIBFSA-N 0 2 281.321 0.582 10 0 CCAELN CC(C)C[C@@H](CO)NS(=O)(=O)CC(F)(F)F ZINC000332514118 354690936 /nfs/dbraw/zinc/69/09/36/354690936.db2.gz ZCJZPJMFBDENKY-ZETCQYMHSA-N 0 2 263.281 0.875 10 0 CCAELN CC(C)n1cc[nH+]c1CN1CCN(C(=O)C(=O)[O-])CC1 ZINC000569128367 358737915 /nfs/dbraw/zinc/73/79/15/358737915.db2.gz IFOXOQNVMJLFFA-UHFFFAOYSA-N 0 2 280.328 0.193 10 0 CCAELN Cn1ncnc1CN1CCCC[C@H]1c1n[nH]c(=O)[nH]1 ZINC000329578993 202395999 /nfs/dbraw/zinc/39/59/99/202395999.db2.gz KRNQJKMVYSYCRS-QMMMGPOBSA-N 0 2 263.305 0.366 10 0 CCAELN CCn1ccnc1C[N@@H+]1C[C@@H](OC)C[C@@]1(C)C(=O)[O-] ZINC000634694141 372137721 /nfs/dbraw/zinc/13/77/21/372137721.db2.gz BWJFGRMOTHUFQH-GWCFXTLKSA-N 0 2 267.329 0.967 10 0 CCAELN CCn1ccnc1C[N@H+]1C[C@@H](OC)C[C@@]1(C)C(=O)[O-] ZINC000634694141 372137728 /nfs/dbraw/zinc/13/77/28/372137728.db2.gz BWJFGRMOTHUFQH-GWCFXTLKSA-N 0 2 267.329 0.967 10 0 CCAELN CCn1cc[nH+]c1CN1C[C@@H](OC)C[C@@]1(C)C(=O)[O-] ZINC000634694141 372137734 /nfs/dbraw/zinc/13/77/34/372137734.db2.gz BWJFGRMOTHUFQH-GWCFXTLKSA-N 0 2 267.329 0.967 10 0 CCAELN COc1cc[nH+]cc1CNC(=O)[C@H]1C[C@H]1C(=O)[O-] ZINC000634837603 372265795 /nfs/dbraw/zinc/26/57/95/372265795.db2.gz KVIOFIIVUAQSFA-DTWKUNHWSA-N 0 2 250.254 0.427 10 0 CCAELN O=C(N=c1nc2n([nH]1)CCCC2)N[C@@H]1CCCC[C@@H]1O ZINC000333194074 205107062 /nfs/dbraw/zinc/10/70/62/205107062.db2.gz PACWPQOSIKZRPZ-ZJUUUORDSA-N 0 2 279.344 0.461 10 0 CCAELN COC(=O)c1c(C)nn2c1ncc1c2ccn(O)c1=O ZINC000072417006 388962613 /nfs/dbraw/zinc/96/26/13/388962613.db2.gz JUCCRVQYAWVFBK-UHFFFAOYSA-N 0 2 274.236 0.377 10 0 CCAELN COC[C@]1(C(=O)[O-])CCC[N@@H+]1CC(=O)NCC(C)C ZINC000643878794 390592972 /nfs/dbraw/zinc/59/29/72/390592972.db2.gz CSYBFYQPINYCTR-ZDUSSCGKSA-N 0 2 272.345 0.324 10 0 CCAELN COC[C@]1(C(=O)[O-])CCC[N@H+]1CC(=O)NCC(C)C ZINC000643878794 390592976 /nfs/dbraw/zinc/59/29/76/390592976.db2.gz CSYBFYQPINYCTR-ZDUSSCGKSA-N 0 2 272.345 0.324 10 0 CCAELN COc1c(C)c[nH+]c(CNC(=O)N[C@H](C)C(=O)[O-])c1C ZINC000019844414 170892662 /nfs/dbraw/zinc/89/26/62/170892662.db2.gz HDJNHWWGWRMTIE-SECBINFHSA-N 0 2 281.312 0.979 10 0 CCAELN Nc1ccccc1NC(=O)CCn1[nH]c(=O)ccc1=O ZINC000022216496 171375824 /nfs/dbraw/zinc/37/58/24/171375824.db2.gz PQJWSZBHFFZKGB-UHFFFAOYSA-N 0 2 274.280 0.148 10 0 CCAELN CCCn1nnnc1C[N@@H+]1CCC[C@H](C(=O)[O-])C1 ZINC000035296654 172108963 /nfs/dbraw/zinc/10/89/63/172108963.db2.gz APNOCFFFTVVMEL-VIFPVBQESA-N 0 2 253.306 0.380 10 0 CCAELN CCCn1nnnc1C[N@H+]1CCC[C@H](C(=O)[O-])C1 ZINC000035296654 172108964 /nfs/dbraw/zinc/10/89/64/172108964.db2.gz APNOCFFFTVVMEL-VIFPVBQESA-N 0 2 253.306 0.380 10 0 CCAELN O=C([O-])CN1CC[C@H]([N@@H+]2CCO[C@@H]3CCCC[C@@H]32)C1=O ZINC000662205748 414696497 /nfs/dbraw/zinc/69/64/97/414696497.db2.gz ZPEFPLFRERDNSL-SDDRHHMPSA-N 0 2 282.340 0.315 10 0 CCAELN O=C([O-])CN1CC[C@H]([N@H+]2CCO[C@@H]3CCCC[C@@H]32)C1=O ZINC000662205748 414696498 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256.291 0.133 10 0 CCAELN [NH3+]N1CCC[C@](C(=O)[O-])(C(=O)OCc2ccccc2)C1 ZINC000071186649 176060173 /nfs/dbraw/zinc/06/01/73/176060173.db2.gz IISVQXUVBPPZHT-AWEZNQCLSA-N 0 2 278.308 0.770 10 0 CCAELN CC(=O)NC1CN(C(=O)c2c(O)cc(F)cc2F)C1 ZINC000191498745 544797189 /nfs/dbraw/zinc/79/71/89/544797189.db2.gz XOGWPLHUGPMJCH-UHFFFAOYSA-N 0 2 270.235 0.631 10 0 CCAELN CC(C)n1nnnc1CSc1n[n-]c(=[NH2+])n1C ZINC000581833938 336149767 /nfs/dbraw/zinc/14/97/67/336149767.db2.gz AGNNJRFBEBQVHZ-UHFFFAOYSA-N 0 2 254.323 0.087 10 0 CCAELN CCC(CC)(NC(=O)NC[C@@H]1C[N@H+](C)CCO1)C(=O)[O-] ZINC000094242526 622669174 /nfs/dbraw/zinc/66/91/74/622669174.db2.gz LZZUJRUCBAMQFX-SNVBAGLBSA-N 0 2 287.360 0.260 10 0 CCAELN CCC(CC)(NC(=O)NC[C@@H]1C[N@@H+](C)CCO1)C(=O)[O-] ZINC000094242526 622669178 /nfs/dbraw/zinc/66/91/78/622669178.db2.gz LZZUJRUCBAMQFX-SNVBAGLBSA-N 0 2 287.360 0.260 10 0 CCAELN C[C@]1(C(=O)[O-])CCCN1C(=O)NCCn1cc[nH+]c1 ZINC000079494398 649514821 /nfs/dbraw/zinc/51/48/21/649514821.db2.gz 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/nfs/dbraw/zinc/45/12/27/977451227.db2.gz WXPNNAQTNXVLQU-SNVBAGLBSA-N 0 2 253.302 0.702 10 0 CCAELN Cn1ncc2c1nc[nH+]c2N1CC(F)(F)C[C@H]1C(=O)[O-] ZINC000713537576 977645499 /nfs/dbraw/zinc/64/54/99/977645499.db2.gz IDSJNZFVBKFKNI-ZETCQYMHSA-N 0 2 283.238 0.662 10 0 CCAELN Cn1nc(C(=O)[O-])cc1NC(=O)CCn1cc[nH+]c1 ZINC000724761494 978241367 /nfs/dbraw/zinc/24/13/67/978241367.db2.gz RJFADBKPEVYJMG-UHFFFAOYSA-N 0 2 263.257 0.344 10 0 CCAELN O=C([O-])C[C@]1(NC(=O)c2ccc3[nH+]ccn3c2)CCOC1 ZINC000262854657 137054524 /nfs/dbraw/zinc/05/45/24/137054524.db2.gz DXBWOFDQDACNHT-CQSZACIVSA-N 0 2 289.291 0.698 10 0 CCAELN O=C([O-])c1[nH+]c(CN2CCOCC2)c2ccccn21 ZINC000148555184 350474679 /nfs/dbraw/zinc/47/46/79/350474679.db2.gz SEJVTNPLBRGCEW-UHFFFAOYSA-N 0 2 261.281 0.865 10 0 CCAELN CCn1c(C)nnc1C[N@@H+]1C[C@@H](OC)C[C@@]1(C)C(=O)[O-] ZINC000634694448 372137072 /nfs/dbraw/zinc/13/70/72/372137072.db2.gz GSQSKEBZULAUJC-GWCFXTLKSA-N 0 2 282.344 0.670 10 0 CCAELN CCn1c(C)nnc1C[N@H+]1C[C@@H](OC)C[C@@]1(C)C(=O)[O-] ZINC000634694448 372137075 /nfs/dbraw/zinc/13/70/75/372137075.db2.gz GSQSKEBZULAUJC-GWCFXTLKSA-N 0 2 282.344 0.670 10 0 CCAELN O=S(=O)(Nc1nn[nH]n1)c1ccc(Cl)cc1 ZINC000096319196 389058993 /nfs/dbraw/zinc/05/89/93/389058993.db2.gz ITYMHBCBMMKPAA-UHFFFAOYSA-N 0 2 259.678 0.654 10 0 CCAELN CC(C)CCC[N@@H+]1Cc2nncn2C[C@@H]1C(=O)[O-] ZINC000644181474 390157484 /nfs/dbraw/zinc/15/74/84/390157484.db2.gz BZOZORSBXVYIGG-SNVBAGLBSA-N 0 2 252.318 0.983 10 0 CCAELN CC(C)CCC[N@H+]1Cc2nncn2C[C@@H]1C(=O)[O-] ZINC000644181474 390157486 /nfs/dbraw/zinc/15/74/86/390157486.db2.gz BZOZORSBXVYIGG-SNVBAGLBSA-N 0 2 252.318 0.983 10 0 CCAELN CC[C@@H]1C[N@@H+]([C@@H]2CCCCN(CC(=O)[O-])C2=O)CCO1 ZINC000643872503 390590065 /nfs/dbraw/zinc/59/00/65/390590065.db2.gz BKPMIQSZBNLNCW-VXGBXAGGSA-N 0 2 284.356 0.563 10 0 CCAELN CC[C@@H]1C[N@H+]([C@@H]2CCCCN(CC(=O)[O-])C2=O)CCO1 ZINC000643872503 390590069 /nfs/dbraw/zinc/59/00/69/390590069.db2.gz BKPMIQSZBNLNCW-VXGBXAGGSA-N 0 2 284.356 0.563 10 0 CCAELN Cc1cc(C)cc(OCCS(=O)(=O)c2nc(N)n[nH]2)c1 ZINC000008015992 170313640 /nfs/dbraw/zinc/31/36/40/170313640.db2.gz PLIOJAUSMHZMPB-UHFFFAOYSA-N 0 2 296.352 0.856 10 0 CCAELN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O ZINC000022161363 171364175 /nfs/dbraw/zinc/36/41/75/171364175.db2.gz UEBZBMZRPCHSMD-DCAQKATOSA-N 0 2 291.307 0.581 10 0 CCAELN O=C([O-])[C@H](Cc1c[nH]c[nH+]1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O ZINC000022161363 171364176 /nfs/dbraw/zinc/36/41/76/171364176.db2.gz UEBZBMZRPCHSMD-DCAQKATOSA-N 0 2 291.307 0.581 10 0 CCAELN O=C([O-])CN1CC[C@H]([N@@H+]2CCO[C@H]3CCCC[C@@H]32)C1=O ZINC000662205752 414696353 /nfs/dbraw/zinc/69/63/53/414696353.db2.gz ZPEFPLFRERDNSL-SRVKXCTJSA-N 0 2 282.340 0.315 10 0 CCAELN O=C([O-])CN1CC[C@H]([N@H+]2CCO[C@H]3CCCC[C@@H]32)C1=O ZINC000662205752 414696354 /nfs/dbraw/zinc/69/63/54/414696354.db2.gz ZPEFPLFRERDNSL-SRVKXCTJSA-N 0 2 282.340 0.315 10 0 CCAELN CS(=O)(=O)c1cnn(-c2cc[nH+]c(C(=O)[O-])c2)c1 ZINC000725251143 545875456 /nfs/dbraw/zinc/87/54/56/545875456.db2.gz XLDORWJJMFTASB-UHFFFAOYSA-N 0 2 267.266 0.369 10 0 CCAELN C[C@@H]1CCCCN1C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000040524628 544425048 /nfs/dbraw/zinc/42/50/48/544425048.db2.gz NTSQOVWTKSTXJP-MWLCHTKSSA-N 0 2 280.328 0.989 10 0 CCAELN C[C@@H]1CCCCN1C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000040524628 544425056 /nfs/dbraw/zinc/42/50/56/544425056.db2.gz NTSQOVWTKSTXJP-MWLCHTKSSA-N 0 2 280.328 0.989 10 0 CCAELN CC[C@H](C(N)=O)[N@@H+]1CCc2ccccc2[C@@H]1C(=O)[O-] ZINC000061678197 523819501 /nfs/dbraw/zinc/81/95/01/523819501.db2.gz PDPAVZWCTBSKQS-VXGBXAGGSA-N 0 2 262.309 0.934 10 0 CCAELN CC[C@H](C(N)=O)[N@H+]1CCc2ccccc2[C@@H]1C(=O)[O-] ZINC000061678197 523819502 /nfs/dbraw/zinc/81/95/02/523819502.db2.gz PDPAVZWCTBSKQS-VXGBXAGGSA-N 0 2 262.309 0.934 10 0 CCAELN C[N@@H+]1CCO[C@@H](CNC(=O)N[C@@H](C(=O)[O-])C(C)(C)C)C1 ZINC000091675990 622908854 /nfs/dbraw/zinc/90/88/54/622908854.db2.gz OSTMWDRNHWWDAT-UWVGGRQHSA-N 0 2 287.360 0.116 10 0 CCAELN C[N@H+]1CCO[C@@H](CNC(=O)N[C@@H](C(=O)[O-])C(C)(C)C)C1 ZINC000091675990 622908860 /nfs/dbraw/zinc/90/88/60/622908860.db2.gz OSTMWDRNHWWDAT-UWVGGRQHSA-N 0 2 287.360 0.116 10 0 CCAELN C[C@@H]1CCN(C(=O)NC[C@H]2C[N@H+](C)CCO2)[C@@H](C(=O)[O-])C1 ZINC000229282604 637108117 /nfs/dbraw/zinc/10/81/17/637108117.db2.gz SLYAETLQJSIDPH-GRYCIOLGSA-N 0 2 299.371 0.212 10 0 CCAELN C[C@@H]1CCN(C(=O)NC[C@H]2C[N@@H+](C)CCO2)[C@@H](C(=O)[O-])C1 ZINC000229282604 637108128 /nfs/dbraw/zinc/10/81/28/637108128.db2.gz SLYAETLQJSIDPH-GRYCIOLGSA-N 0 2 299.371 0.212 10 0 CCAELN Cc1ncc(C[N@@H+](C)[C@H]2CCN(CC(=O)[O-])C2=O)s1 ZINC000694951906 954800171 /nfs/dbraw/zinc/80/01/71/954800171.db2.gz HYESGMPGKOLNSL-JTQLQIEISA-N 0 2 283.353 0.569 10 0 CCAELN Cc1ncc(C[N@H+](C)[C@H]2CCN(CC(=O)[O-])C2=O)s1 ZINC000694951906 954800186 /nfs/dbraw/zinc/80/01/86/954800186.db2.gz HYESGMPGKOLNSL-JTQLQIEISA-N 0 2 283.353 0.569 10 0 CCAELN O=C([O-])C(=O)N1CC[NH+](CCOC2CCCCC2)CC1 ZINC000701310947 954881666 /nfs/dbraw/zinc/88/16/66/954881666.db2.gz NLZCPYNRJIGOLG-UHFFFAOYSA-N 0 2 284.356 0.565 10 0 CCAELN C[NH+](C)Cc1csc(CNC(=O)[C@@H]2CC[C@H]2C(=O)[O-])n1 ZINC000722386476 955196730 /nfs/dbraw/zinc/19/67/30/955196730.db2.gz KVKOEPBBCCEHBK-NXEZZACHSA-N 0 2 297.380 0.932 10 0 CCAELN C[C@@H]1C[C@H](C(=O)N[C@H](Cc2c[nH]c[nH+]2)C(=O)[O-])[C@@H](C)O1 ZINC000686427537 976109773 /nfs/dbraw/zinc/10/97/73/976109773.db2.gz FBWRPAUKMMZATM-DEKFOEGESA-N 0 2 281.312 0.335 10 0 CCAELN C[C@@H]1C[C@H](C(=O)N[C@H](Cc2c[nH+]c[nH]2)C(=O)[O-])[C@@H](C)O1 ZINC000686427537 976109779 /nfs/dbraw/zinc/10/97/79/976109779.db2.gz FBWRPAUKMMZATM-DEKFOEGESA-N 0 2 281.312 0.335 10 0 CCAELN CC[C@H](C)NC(=O)C[N@@H+]1CCCC[C@]1(COC)C(=O)[O-] ZINC000692323827 976419486 /nfs/dbraw/zinc/41/94/86/976419486.db2.gz QYUJEZIDIIFFSG-FZMZJTMJSA-N 0 2 286.372 0.857 10 0 CCAELN CC[C@H](C)NC(=O)C[N@H+]1CCCC[C@]1(COC)C(=O)[O-] ZINC000692323827 976419489 /nfs/dbraw/zinc/41/94/89/976419489.db2.gz QYUJEZIDIIFFSG-FZMZJTMJSA-N 0 2 286.372 0.857 10 0 CCAELN NC(=O)NC1CC[NH+](Cc2nc(C(=O)[O-])cs2)CC1 ZINC000702145038 977067813 /nfs/dbraw/zinc/06/78/13/977067813.db2.gz FPJVADZTLKHNKP-UHFFFAOYSA-N 0 2 284.341 0.474 10 0 CCAELN CO[C@]1(C(=O)[O-])CC[N@H+](Cc2nc(CC(C)C)no2)C1 ZINC000703738711 977179816 /nfs/dbraw/zinc/17/98/16/977179816.db2.gz HMQDPBXPRWHOHC-CYBMUJFWSA-N 0 2 283.328 0.944 10 0 CCAELN CO[C@]1(C(=O)[O-])CC[N@@H+](Cc2nc(CC(C)C)no2)C1 ZINC000703738711 977179820 /nfs/dbraw/zinc/17/98/20/977179820.db2.gz HMQDPBXPRWHOHC-CYBMUJFWSA-N 0 2 283.328 0.944 10 0 CCAELN O=C([O-])[C@H]1Cc2[nH]c[nH+]c2CN1S(=O)(=O)CCC1CC1 ZINC000275213276 353196559 /nfs/dbraw/zinc/19/65/59/353196559.db2.gz ZWOFODSYQPOTGQ-LLVKDONJSA-N 0 2 299.352 0.351 10 0 CCAELN O=C([O-])[C@H]1Cc2[nH+]c[nH]c2CN1S(=O)(=O)CCC1CC1 ZINC000275213276 353196562 /nfs/dbraw/zinc/19/65/62/353196562.db2.gz ZWOFODSYQPOTGQ-LLVKDONJSA-N 0 2 299.352 0.351 10 0 CCAELN CC[C@@H](C(=O)[O-])N1CC[NH+]([C@@H]2CCSC2)CC1 ZINC000364254119 357102652 /nfs/dbraw/zinc/10/26/52/357102652.db2.gz HKZQXNHYCIZPDW-MNOVXSKESA-N 0 2 258.387 0.973 10 0 CCAELN CSCC(=O)N1CCCC[C@H]1c1n[nH]c(=O)[nH]1 ZINC000408074017 357903807 /nfs/dbraw/zinc/90/38/07/357903807.db2.gz RZHWVBDAFUGSOV-ZETCQYMHSA-N 0 2 256.331 0.927 10 0 CCAELN CS(=O)(=O)N1CC[NH2+][C@@H](c2ccccc2C(=O)[O-])C1 ZINC000616655690 365411289 /nfs/dbraw/zinc/41/12/89/365411289.db2.gz XHEWHJKRKVXMLY-LLVKDONJSA-N 0 2 284.337 0.291 10 0 CCAELN O=C([O-])c1ccc(OC[C@@H](O)C[NH+]2CCOCC2)cc1 ZINC000312556213 285174886 /nfs/dbraw/zinc/17/48/86/285174886.db2.gz VKZCJLVWTGNHTG-LBPRGKRZSA-N 0 2 281.308 0.457 10 0 CCAELN O=S(=O)(NCC(F)(F)F)N1CCC[C@H](CO)C1 ZINC000088885695 389014858 /nfs/dbraw/zinc/01/48/58/389014858.db2.gz IFQLBVWCLBUHSF-ZETCQYMHSA-N 0 2 276.280 0.087 10 0 CCAELN O=S(=O)(NCC(F)(F)F)NCC1(O)CCCCC1 ZINC000127273457 389174290 /nfs/dbraw/zinc/17/42/90/389174290.db2.gz RTGZZYBWBODUCW-UHFFFAOYSA-N 0 2 290.307 0.668 10 0 CCAELN C[C@H](O)CCN(C)S(=O)(=O)NCC(F)(F)F ZINC000160747015 389397705 /nfs/dbraw/zinc/39/77/05/389397705.db2.gz ABOHTPRKDXFHRA-LURJTMIESA-N 0 2 264.269 0.086 10 0 CCAELN CCCn1[nH]cc/c1=N\C(=O)C[N@@H+]1CCC[C@H](C(=O)[O-])C1 ZINC000164599632 389435865 /nfs/dbraw/zinc/43/58/65/389435865.db2.gz RJCFGQRGBQGEKN-NRMVZKHRSA-N 0 2 294.355 0.450 10 0 CCAELN CCCn1[nH]cc/c1=N\C(=O)C[N@H+]1CCC[C@H](C(=O)[O-])C1 ZINC000164599632 389435869 /nfs/dbraw/zinc/43/58/69/389435869.db2.gz RJCFGQRGBQGEKN-NRMVZKHRSA-N 0 2 294.355 0.450 10 0 CCAELN COC[C@]1(C(=O)[O-])CCC[N@@H+]1CC(=O)N[C@H](C)C(C)C ZINC000643879379 390593420 /nfs/dbraw/zinc/59/34/20/390593420.db2.gz RCTDSWKQULAPQM-RISCZKNCSA-N 0 2 286.372 0.713 10 0 CCAELN COC[C@]1(C(=O)[O-])CCC[N@H+]1CC(=O)N[C@H](C)C(C)C ZINC000643879379 390593423 /nfs/dbraw/zinc/59/34/23/390593423.db2.gz RCTDSWKQULAPQM-RISCZKNCSA-N 0 2 286.372 0.713 10 0 CCAELN CO[C@H](CNC(=O)c1ccc2[nH+]ccn2c1)C(=O)[O-] ZINC000263132911 131283154 /nfs/dbraw/zinc/28/31/54/131283154.db2.gz 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412861127 /nfs/dbraw/zinc/86/11/27/412861127.db2.gz WJAMPTWGTFIJAT-BQBZGAKWSA-N 0 2 250.245 0.305 10 0 CCAELN O=S(=O)(NCC(F)(F)F)N[C@H]1CCCC[C@@H]1CO ZINC000236497765 389168668 /nfs/dbraw/zinc/16/86/68/389168668.db2.gz ZDOFNGQXPAJGHG-SFYZADRCSA-N 0 2 290.307 0.524 10 0 CCAELN CC(C)n1nnnc1C[N@@H+]1CCC[C@H](C)[C@H]1C(=O)[O-] ZINC000424273623 389623088 /nfs/dbraw/zinc/62/30/88/389623088.db2.gz UAEZXGNYMXVSQD-ONGXEEELSA-N 0 2 267.333 0.939 10 0 CCAELN CC(C)n1nnnc1C[N@H+]1CCC[C@H](C)[C@H]1C(=O)[O-] ZINC000424273623 389623092 /nfs/dbraw/zinc/62/30/92/389623092.db2.gz UAEZXGNYMXVSQD-ONGXEEELSA-N 0 2 267.333 0.939 10 0 CCAELN CCn1c(C)nnc1C[N@@H+]1CCC[C@]1(COC)C(=O)[O-] ZINC000649450116 397611454 /nfs/dbraw/zinc/61/14/54/397611454.db2.gz OTMMZMLGPMEUMJ-ZDUSSCGKSA-N 0 2 282.344 0.672 10 0 CCAELN CCn1c(C)nnc1C[N@H+]1CCC[C@]1(COC)C(=O)[O-] ZINC000649450116 397611456 /nfs/dbraw/zinc/61/14/56/397611456.db2.gz OTMMZMLGPMEUMJ-ZDUSSCGKSA-N 0 2 282.344 0.672 10 0 CCAELN Cc1cc(N)ccc1NC(=O)CCn1[nH]c(=O)ccc1=O ZINC000022215070 171375517 /nfs/dbraw/zinc/37/55/17/171375517.db2.gz GEJVOJUHXXFIKA-UHFFFAOYSA-N 0 2 288.307 0.456 10 0 CCAELN COC[C@H](C)NC(=O)C[N@@H+]1CCCC[C@@H]1C(=O)[O-] ZINC000035298297 172112074 /nfs/dbraw/zinc/11/20/74/172112074.db2.gz MKVGJLQCZXRUQF-VHSXEESVSA-N 0 2 258.318 0.077 10 0 CCAELN COC[C@H](C)NC(=O)C[N@H+]1CCCC[C@@H]1C(=O)[O-] ZINC000035298297 172112077 /nfs/dbraw/zinc/11/20/77/172112077.db2.gz MKVGJLQCZXRUQF-VHSXEESVSA-N 0 2 258.318 0.077 10 0 CCAELN Nc1cc(N)[nH+]c(Sc2cc(C(=O)[O-])ccn2)n1 ZINC000041023192 174451969 /nfs/dbraw/zinc/45/19/69/174451969.db2.gz GCIHEGQOGKCXPK-UHFFFAOYSA-N 0 2 263.282 0.885 10 0 CCAELN C[C@@H]1C[C@@H](C(=O)[O-])[C@H](C(=O)N=S2(=O)CC[NH2+]CC2)C1 ZINC000712122302 545871813 /nfs/dbraw/zinc/87/18/13/545871813.db2.gz QQGCNHOBKYJNDD-IVZWLZJFSA-N 0 2 288.369 0.331 10 0 CCAELN CC(C)C[C@H](CNC(=O)[C@@H]1CC(F)(F)C[NH2+]1)C(=O)[O-] ZINC000580095803 327698312 /nfs/dbraw/zinc/69/83/12/327698312.db2.gz HZLGGMPTLHGUBJ-BDAKNGLRSA-N 0 2 278.299 0.847 10 0 CCAELN CC[C@@H](NC(=O)N[C@@H](C)Cn1cc[nH+]c1)C(=O)[O-] ZINC000049239113 522736477 /nfs/dbraw/zinc/73/64/77/522736477.db2.gz LUPNFQZMEQRYLP-DTWKUNHWSA-N 0 2 254.290 0.434 10 0 CCAELN C[N@@H+]1CCN(C(=O)c2ccc(C(=O)[O-])cc2)C[C@@H]1CO ZINC000687592412 954617908 /nfs/dbraw/zinc/61/79/08/954617908.db2.gz ZNVSRNMBOMWLLD-GFCCVEGCSA-N 0 2 278.308 0.133 10 0 CCAELN C[N@H+]1CCN(C(=O)c2ccc(C(=O)[O-])cc2)C[C@@H]1CO ZINC000687592412 954617915 /nfs/dbraw/zinc/61/79/15/954617915.db2.gz ZNVSRNMBOMWLLD-GFCCVEGCSA-N 0 2 278.308 0.133 10 0 CCAELN CCn1c[nH+]cc1CN(CCC(=O)OC)CC(=O)[O-] ZINC000715791012 955119556 /nfs/dbraw/zinc/11/95/56/955119556.db2.gz XAJHNNVHBXKQRF-UHFFFAOYSA-N 0 2 269.301 0.353 10 0 CCAELN C[NH+](C)Cc1csc(CNC(=O)NCCC(=O)[O-])n1 ZINC000722408025 955196461 /nfs/dbraw/zinc/19/64/61/955196461.db2.gz YVEBCBOSTWGJLG-UHFFFAOYSA-N 0 2 286.357 0.479 10 0 CCAELN Cn1c[nH+]cc1CNC(=O)C1(C(=O)[O-])CCSCC1 ZINC000707402819 969023028 /nfs/dbraw/zinc/02/30/28/969023028.db2.gz GDMWMODBAKGYKK-UHFFFAOYSA-N 0 2 283.353 0.634 10 0 CCAELN COC[C@@]1(C(=O)[O-])C[N@H+](Cc2cnn(C)c2C)CCO1 ZINC000711546077 969055491 /nfs/dbraw/zinc/05/54/91/969055491.db2.gz OYBBPAUNTPPNTB-CYBMUJFWSA-N 0 2 283.328 0.031 10 0 CCAELN COC[C@@]1(C(=O)[O-])C[N@@H+](Cc2cnn(C)c2C)CCO1 ZINC000711546077 969055498 /nfs/dbraw/zinc/05/54/98/969055498.db2.gz OYBBPAUNTPPNTB-CYBMUJFWSA-N 0 2 283.328 0.031 10 0 CCAELN COC[C@@]1(C(=O)[O-])C[N@H+](CCO[C@H]2CC2(F)F)CCO1 ZINC000711544987 969055805 /nfs/dbraw/zinc/05/58/05/969055805.db2.gz GJATWDWIRHOJTL-GXSJLCMTSA-N 0 2 295.282 0.213 10 0 CCAELN COC[C@@]1(C(=O)[O-])C[N@@H+](CCO[C@H]2CC2(F)F)CCO1 ZINC000711544987 969055816 /nfs/dbraw/zinc/05/58/16/969055816.db2.gz GJATWDWIRHOJTL-GXSJLCMTSA-N 0 2 295.282 0.213 10 0 CCAELN CC(C)(C)n1nnc(C[N@@H+]2CCC[C@H]2CC(=O)[O-])n1 ZINC000690591584 976324145 /nfs/dbraw/zinc/32/41/45/976324145.db2.gz QBKAOYKHELFFMU-VIFPVBQESA-N 0 2 267.333 0.867 10 0 CCAELN CC(C)(C)n1nnc(C[N@H+]2CCC[C@H]2CC(=O)[O-])n1 ZINC000690591584 976324154 /nfs/dbraw/zinc/32/41/54/976324154.db2.gz QBKAOYKHELFFMU-VIFPVBQESA-N 0 2 267.333 0.867 10 0 CCAELN O=C([O-])c1cc(S(=O)(=O)N2CC[C@H]([NH+]3CCC3)C2)c[nH]1 ZINC000702280588 977077460 /nfs/dbraw/zinc/07/74/60/977077460.db2.gz OFSWRFDOELAFIR-VIFPVBQESA-N 0 2 299.352 0.182 10 0 CCAELN CCCCn1nnnc1C[N@@H+]1CC[C@@](OC)(C(=O)[O-])C1 ZINC000703740649 977181512 /nfs/dbraw/zinc/18/15/12/977181512.db2.gz UCNASSLDNMMAMF-LBPRGKRZSA-N 0 2 283.332 0.149 10 0 CCAELN CCCCn1nnnc1C[N@H+]1CC[C@@](OC)(C(=O)[O-])C1 ZINC000703740649 977181516 /nfs/dbraw/zinc/18/15/16/977181516.db2.gz UCNASSLDNMMAMF-LBPRGKRZSA-N 0 2 283.332 0.149 10 0 CCAELN Cc1nnc(C[N@H+]2C[C@H](C(=O)[O-])C[C@H](O)C2)s1 ZINC000704745891 977252437 /nfs/dbraw/zinc/25/24/37/977252437.db2.gz GSCCJRZSKWLIHG-SFYZADRCSA-N 0 2 257.315 0.114 10 0 CCAELN Cc1nnc(C[N@@H+]2C[C@H](C(=O)[O-])C[C@H](O)C2)s1 ZINC000704745891 977252443 /nfs/dbraw/zinc/25/24/43/977252443.db2.gz GSCCJRZSKWLIHG-SFYZADRCSA-N 0 2 257.315 0.114 10 0 CCAELN O=C([O-])C[C@H]1CN(Cc2c[nH+]c3n2CCC3)CCO1 ZINC000719129760 977995946 /nfs/dbraw/zinc/99/59/46/977995946.db2.gz QKSLMEFUJROAPO-NSHDSACASA-N 0 2 265.313 0.505 10 0 CCAELN [NH3+][C@H](CC(=O)NC[C@H](CC(=O)[O-])C1CC1)C(F)F ZINC000724704994 978236477 /nfs/dbraw/zinc/23/64/77/978236477.db2.gz XDDYGBAMMPFPKI-JGVFFNPUSA-N 0 2 264.272 0.586 10 0 CCAELN CCC[C@](C)(NC(=O)C[C@H]([NH3+])C(F)F)C(=O)[O-] ZINC000724721566 978236851 /nfs/dbraw/zinc/23/68/51/978236851.db2.gz ORBCTMDPFCTCJI-WKEGUHRASA-N 0 2 252.261 0.729 10 0 CCAELN