smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](c1cccnc1)[N@H+](C)CC(=O)Nc1ccn(C)n1 ZINC001506420088 975158055 /nfs/dbraw/zinc/15/80/55/975158055.db2.gz TWCIJVPCMNFWNS-NSHDSACASA-N 1 2 273.340 1.447 50 0 CDAALO C[C@@H](c1cccnc1)[N@@H+](C)CC(=O)Nc1ccn(C)n1 ZINC001506420088 975158056 /nfs/dbraw/zinc/15/80/56/975158056.db2.gz TWCIJVPCMNFWNS-NSHDSACASA-N 1 2 273.340 1.447 50 0 CDAALO C[C@H](c1cccnc1)[N@H+](C)CC(=O)Nc1ccn(C)n1 ZINC001506420087 975158550 /nfs/dbraw/zinc/15/85/50/975158550.db2.gz TWCIJVPCMNFWNS-LLVKDONJSA-N 1 2 273.340 1.447 50 0 CDAALO C[C@H](c1cccnc1)[N@@H+](C)CC(=O)Nc1ccn(C)n1 ZINC001506420087 975158552 /nfs/dbraw/zinc/15/85/52/975158552.db2.gz TWCIJVPCMNFWNS-LLVKDONJSA-N 1 2 273.340 1.447 50 0 CDAALO O=C(/C=C\c1ccncc1)NCCCn1cc[nH+]c1 ZINC000098010207 230389735 /nfs/dbraw/zinc/38/97/35/230389735.db2.gz HKSCHDCYLBREFR-IHWYPQMZSA-N 1 2 256.309 1.498 50 0 CDAALO CCO[C@@H](C)C(=O)N1CC[NH+]([C@@H](C)c2ccccn2)CC1 ZINC000097378948 342003126 /nfs/dbraw/zinc/00/31/26/342003126.db2.gz QZHALCGKLBKTBG-KBPBESRZSA-N 1 2 291.395 1.712 50 0 CDAALO NC(=O)C1([NH2+]Cc2nc3ccccc3n2C(F)F)CC1 ZINC000095966643 185045584 /nfs/dbraw/zinc/04/55/84/185045584.db2.gz OOHGTRVCBHOQSV-UHFFFAOYSA-N 1 2 280.278 1.539 50 0 CDAALO Cc1[nH]c2nc[nH+]c(NC(=O)[C@H]3CCO[C@@H]3C)c2c1C ZINC000096008858 185064190 /nfs/dbraw/zinc/06/41/90/185064190.db2.gz PQZYWGWWDMSQJB-ZJUUUORDSA-N 1 2 274.324 1.938 50 0 CDAALO C[C@@H]1CCN(C(=O)CC2OCCCO2)C[C@H]1n1cc[nH+]c1 ZINC000239352146 361745396 /nfs/dbraw/zinc/74/53/96/361745396.db2.gz ABGRCFWCZOHZSC-CHWSQXEVSA-N 1 2 293.367 1.446 50 0 CDAALO CCc1nnc(C[N@H+](CC)C[C@@H](O)c2cccc(O)c2)[nH]1 ZINC000244763829 361862264 /nfs/dbraw/zinc/86/22/64/361862264.db2.gz OWFBQSQMDDUPAB-CYBMUJFWSA-N 1 2 290.367 1.628 50 0 CDAALO CCc1nnc(C[N@@H+](CC)C[C@@H](O)c2cccc(O)c2)[nH]1 ZINC000244763829 361862268 /nfs/dbraw/zinc/86/22/68/361862268.db2.gz OWFBQSQMDDUPAB-CYBMUJFWSA-N 1 2 290.367 1.628 50 0 CDAALO C[C@@H](C(=O)N1CCCC1)[N@H+](C)Cc1[nH]nc2c1CCC2 ZINC000244811730 361864277 /nfs/dbraw/zinc/86/42/77/361864277.db2.gz SKCIUUVOTXDQFY-NSHDSACASA-N 1 2 276.384 1.341 50 0 CDAALO C[C@@H](C(=O)N1CCCC1)[N@@H+](C)Cc1[nH]nc2c1CCC2 ZINC000244811730 361864283 /nfs/dbraw/zinc/86/42/83/361864283.db2.gz SKCIUUVOTXDQFY-NSHDSACASA-N 1 2 276.384 1.341 50 0 CDAALO Cc1csc([C@H]2C[N@H+](CCn3cccn3)CCO2)n1 ZINC000065463497 361906350 /nfs/dbraw/zinc/90/63/50/361906350.db2.gz MDBVHIFMZQDRRT-GFCCVEGCSA-N 1 2 278.381 1.722 50 0 CDAALO Cc1csc([C@H]2C[N@@H+](CCn3cccn3)CCO2)n1 ZINC000065463497 361906354 /nfs/dbraw/zinc/90/63/54/361906354.db2.gz MDBVHIFMZQDRRT-GFCCVEGCSA-N 1 2 278.381 1.722 50 0 CDAALO CN(C[C@@H]1CCCCO1)c1ncnc2c1C[N@H+](C)CC2 ZINC000065475863 361907692 /nfs/dbraw/zinc/90/76/92/361907692.db2.gz IYEAIERLWNIOOR-LBPRGKRZSA-N 1 2 276.384 1.470 50 0 CDAALO CN(C[C@@H]1CCCCO1)c1ncnc2c1C[N@@H+](C)CC2 ZINC000065475863 361907696 /nfs/dbraw/zinc/90/76/96/361907696.db2.gz IYEAIERLWNIOOR-LBPRGKRZSA-N 1 2 276.384 1.470 50 0 CDAALO CC(C)(C)OC(=O)N1CCN(c2cc(CO)cc[nH+]2)CC1 ZINC000012370437 539061862 /nfs/dbraw/zinc/06/18/62/539061862.db2.gz IIVNGRBJSABOQV-UHFFFAOYSA-N 1 2 293.367 1.631 50 0 CDAALO Cc1c(O)cccc1C(=O)NCCc1[nH+]ccn1C ZINC000125778316 187199620 /nfs/dbraw/zinc/19/96/20/187199620.db2.gz LZCUKWLSDQOCOE-UHFFFAOYSA-N 1 2 259.309 1.407 50 0 CDAALO COc1cc(CNc2nc(C)[nH+]c3c2CCCC3)on1 ZINC000585117982 362046431 /nfs/dbraw/zinc/04/64/31/362046431.db2.gz LVYXSZXKZFWDLT-UHFFFAOYSA-N 1 2 274.324 1.694 50 0 CDAALO COC(=O)CNC(=O)[C@H](C)Sc1[nH+]cc2ccccn21 ZINC000024311293 362068313 /nfs/dbraw/zinc/06/83/13/362068313.db2.gz NHVZSOWWLQCVNT-VIFPVBQESA-N 1 2 293.348 1.104 50 0 CDAALO Cc1ccc2[nH+]c(CN3CCN(c4nc[nH]n4)CC3)cn2c1 ZINC000252500084 362389076 /nfs/dbraw/zinc/38/90/76/362389076.db2.gz SMYWPBHIRMICTJ-UHFFFAOYSA-N 1 2 297.366 1.083 50 0 CDAALO C[C@H](c1cccnc1)[N@@H+]1CCO[C@H](CNc2cccnn2)C1 ZINC000089910028 347624374 /nfs/dbraw/zinc/62/43/74/347624374.db2.gz YVSVLCYLHJZVPM-UKRRQHHQSA-N 1 2 299.378 1.746 50 0 CDAALO C[C@H](c1cccnc1)[N@H+]1CCO[C@H](CNc2cccnn2)C1 ZINC000089910028 347624377 /nfs/dbraw/zinc/62/43/77/347624377.db2.gz YVSVLCYLHJZVPM-UKRRQHHQSA-N 1 2 299.378 1.746 50 0 CDAALO CN(Cc1c[nH+]c2ccccn12)C(=O)C1(C)COC1 ZINC000584886345 349344302 /nfs/dbraw/zinc/34/43/02/349344302.db2.gz YQLZEJDJCDRZQU-UHFFFAOYSA-N 1 2 259.309 1.329 50 0 CDAALO c1cc(-c2n[nH]c(C[NH2+][C@@H]3CCCOC3)n2)ccn1 ZINC000584896936 349358327 /nfs/dbraw/zinc/35/83/27/349358327.db2.gz LNDRJMFVQQAUDR-LLVKDONJSA-N 1 2 259.313 1.135 50 0 CDAALO O=C1NC(=S)NC1=Cc1ccc(-n2cc[nH+]c2)cc1 ZINC000105691828 349379617 /nfs/dbraw/zinc/37/96/17/349379617.db2.gz CBPLDECTJNCTRZ-YRNVUSSQSA-N 1 2 270.317 1.218 50 0 CDAALO CC1(C)C[N@H+](Cc2nc3ncccn3n2)CC[C@]1(C)O ZINC000091644015 180214016 /nfs/dbraw/zinc/21/40/16/180214016.db2.gz OQGSKQWVFLIVCP-AWEZNQCLSA-N 1 2 275.356 1.107 50 0 CDAALO CC1(C)C[N@@H+](Cc2nc3ncccn3n2)CC[C@]1(C)O ZINC000091644015 180214019 /nfs/dbraw/zinc/21/40/19/180214019.db2.gz OQGSKQWVFLIVCP-AWEZNQCLSA-N 1 2 275.356 1.107 50 0 CDAALO C[N@@H+]1CCO[C@H](CNCc2c(F)cccc2F)C1 ZINC000105472299 186059868 /nfs/dbraw/zinc/05/98/68/186059868.db2.gz XMODGODUVAHOAA-SNVBAGLBSA-N 1 2 256.296 1.385 50 0 CDAALO C[N@H+]1CCO[C@H](CNCc2c(F)cccc2F)C1 ZINC000105472299 186059870 /nfs/dbraw/zinc/05/98/70/186059870.db2.gz XMODGODUVAHOAA-SNVBAGLBSA-N 1 2 256.296 1.385 50 0 CDAALO C[C@H](CNC(=O)c1cccc(F)c1)[N@@H+]1CCOC[C@@H]1C ZINC000106851639 186142558 /nfs/dbraw/zinc/14/25/58/186142558.db2.gz PRLVRZJMCGJKIT-NEPJUHHUSA-N 1 2 280.343 1.665 50 0 CDAALO C[C@H](CNC(=O)c1cccc(F)c1)[N@H+]1CCOC[C@@H]1C ZINC000106851639 186142560 /nfs/dbraw/zinc/14/25/60/186142560.db2.gz PRLVRZJMCGJKIT-NEPJUHHUSA-N 1 2 280.343 1.665 50 0 CDAALO O=C(NCCC[NH+]1CCOCC1)c1cc(Cl)ccc1O ZINC000036962697 363301923 /nfs/dbraw/zinc/30/19/23/363301923.db2.gz GRTRPLJHQNVXLZ-UHFFFAOYSA-N 1 2 298.770 1.498 50 0 CDAALO Fc1cnc(N2CCN(c3cccc[nH+]3)CC2)nc1 ZINC000253405894 283034684 /nfs/dbraw/zinc/03/46/84/283034684.db2.gz TXGVPQFHZGCBTD-UHFFFAOYSA-N 1 2 259.288 1.337 50 0 CDAALO O=C(NCCCn1cc[nH+]c1)Nc1ccc2c(c1)OCO2 ZINC000004024389 356015652 /nfs/dbraw/zinc/01/56/52/356015652.db2.gz SRFXYLVCSZOYRZ-UHFFFAOYSA-N 1 2 288.307 1.824 50 0 CDAALO CCN(CC)c1[nH+]cccc1CNC(=O)Cn1cccn1 ZINC000011878410 356281915 /nfs/dbraw/zinc/28/19/15/356281915.db2.gz GAHNPUMLNBBNJG-UHFFFAOYSA-N 1 2 287.367 1.441 50 0 CDAALO C[C@H]1C[C@@H]1C(=O)NCc1cccnc1-n1cc[nH+]c1 ZINC000032778117 356364092 /nfs/dbraw/zinc/36/40/92/356364092.db2.gz YXEWWMPJRCUGQZ-JQWIXIFHSA-N 1 2 256.309 1.540 50 0 CDAALO COc1ccc(CC(=O)O[C@H](C)C[NH+]2CCOCC2)cc1 ZINC000019456371 356485917 /nfs/dbraw/zinc/48/59/17/356485917.db2.gz HUJFTHYFPMSUJB-CYBMUJFWSA-N 1 2 293.363 1.502 50 0 CDAALO COc1nc(C)cc(C)c1CNC(=O)c1c[nH+]c(C)[nH]1 ZINC000019731116 356498295 /nfs/dbraw/zinc/49/82/95/356498295.db2.gz GSKVIIGDTVVTRC-UHFFFAOYSA-N 1 2 274.324 1.669 50 0 CDAALO Cc1ccccc1OCC(=O)O[C@H](C)C[NH+]1CCOCC1 ZINC000019973540 356520520 /nfs/dbraw/zinc/52/05/20/356520520.db2.gz XUQNVTNKUOYXDK-CQSZACIVSA-N 1 2 293.363 1.638 50 0 CDAALO COc1ccc(CCNC(=O)Cn2cc[nH+]c2)cc1OC ZINC000029594127 356739524 /nfs/dbraw/zinc/73/95/24/356739524.db2.gz PPYQUFRCXBIIOC-UHFFFAOYSA-N 1 2 289.335 1.259 50 0 CDAALO C[C@@H](NC(=O)c1ccc(-n2cc[nH+]c2)nc1)[C@H]1CCCO1 ZINC000027902789 356714761 /nfs/dbraw/zinc/71/47/61/356714761.db2.gz ZYUAFZGHFUEXTD-DGCLKSJQSA-N 1 2 286.335 1.565 50 0 CDAALO CC(C)(C)C(=O)NCc1ccc[nH+]c1N1CCOCC1 ZINC000030310326 356748637 /nfs/dbraw/zinc/74/86/37/356748637.db2.gz FBQAZEYKSPFDAR-UHFFFAOYSA-N 1 2 277.368 1.581 50 0 CDAALO Cc1ccc(C)c(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000036107550 356816911 /nfs/dbraw/zinc/81/69/11/356816911.db2.gz TUHSLGOSGHHLHE-UHFFFAOYSA-N 1 2 268.382 1.240 50 0 CDAALO COc1ccc2[nH]c(CCNC(=O)[C@@H]3CCCO3)[nH+]c2c1 ZINC000041305029 357031034 /nfs/dbraw/zinc/03/10/34/357031034.db2.gz VTMOTRAQQRJHIW-ZDUSSCGKSA-N 1 2 289.335 1.409 50 0 CDAALO CC(C)[N@@H+]1CCNC(=O)[C@@H]1CC(=O)OCc1ccccc1 ZINC000054961286 357327204 /nfs/dbraw/zinc/32/72/04/357327204.db2.gz OYISIIHNRAIOBJ-AWEZNQCLSA-N 1 2 290.363 1.329 50 0 CDAALO CC(C)[N@H+]1CCNC(=O)[C@@H]1CC(=O)OCc1ccccc1 ZINC000054961286 357327211 /nfs/dbraw/zinc/32/72/11/357327211.db2.gz OYISIIHNRAIOBJ-AWEZNQCLSA-N 1 2 290.363 1.329 50 0 CDAALO CN(Cc1ccoc1)C(=O)c1cc2n(n1)CCC[N@H+](C)C2 ZINC000065404595 357538228 /nfs/dbraw/zinc/53/82/28/357538228.db2.gz OVLRPGRXYFWWTN-UHFFFAOYSA-N 1 2 288.351 1.584 50 0 CDAALO CN(Cc1ccoc1)C(=O)c1cc2n(n1)CCC[N@@H+](C)C2 ZINC000065404595 357538230 /nfs/dbraw/zinc/53/82/30/357538230.db2.gz OVLRPGRXYFWWTN-UHFFFAOYSA-N 1 2 288.351 1.584 50 0 CDAALO Cc1[nH]nc2c1[C@@H](c1[nH+]ccn1C(C)C)CC(=O)N2 ZINC000067774113 357625987 /nfs/dbraw/zinc/62/59/87/357625987.db2.gz XLKCOZSJNRQTHJ-VIFPVBQESA-N 1 2 259.313 1.970 50 0 CDAALO C[C@@](O)(C(=O)Nc1c[nH+]c2n1CCCC2)C(F)(F)F ZINC000067673524 357618054 /nfs/dbraw/zinc/61/80/54/357618054.db2.gz LBTXDBRWYDRUHE-SNVBAGLBSA-N 1 2 277.246 1.471 50 0 CDAALO COC(=O)CCCC(=O)Nc1c[nH+]c2n1CCCC2 ZINC000067894108 357635223 /nfs/dbraw/zinc/63/52/23/357635223.db2.gz SKUUDGRMVLEJDN-UHFFFAOYSA-N 1 2 265.313 1.501 50 0 CDAALO COCCn1c[nH+]cc1Cn1cc([C@H]2CC=CCC2)nn1 ZINC000067907972 357636390 /nfs/dbraw/zinc/63/63/90/357636390.db2.gz QFBVDLIQUUPAJK-ZDUSSCGKSA-N 1 2 287.367 1.993 50 0 CDAALO CC(=O)NCC[NH2+]Cc1nc(Cc2ccccc2F)no1 ZINC000071767685 357780473 /nfs/dbraw/zinc/78/04/73/357780473.db2.gz FDALTLGGYILAHY-UHFFFAOYSA-N 1 2 292.314 1.025 50 0 CDAALO CN(C)c1ncc(C[N@H+](C)Cc2cnccn2)s1 ZINC000092591353 358555222 /nfs/dbraw/zinc/55/52/22/358555222.db2.gz KQMPATSCVHZECO-UHFFFAOYSA-N 1 2 263.370 1.631 50 0 CDAALO CN(C)c1ncc(C[N@@H+](C)Cc2cnccn2)s1 ZINC000092591353 358555225 /nfs/dbraw/zinc/55/52/25/358555225.db2.gz KQMPATSCVHZECO-UHFFFAOYSA-N 1 2 263.370 1.631 50 0 CDAALO Cc1cc(CNC(=O)[C@H](c2ccc(F)cc2)[NH+](C)C)n[nH]1 ZINC000095368051 358686989 /nfs/dbraw/zinc/68/69/89/358686989.db2.gz QNODTMNRNICEBU-AWEZNQCLSA-N 1 2 290.342 1.776 50 0 CDAALO CCC[C@@H]1C[N@H+](Cc2nc(C(C)C)no2)C[C@H]1NC(C)=O ZINC000095500316 358695395 /nfs/dbraw/zinc/69/53/95/358695395.db2.gz GRFBGYMOWJDUOQ-CHWSQXEVSA-N 1 2 294.399 1.930 50 0 CDAALO CCC[C@@H]1C[N@@H+](Cc2nc(C(C)C)no2)C[C@H]1NC(C)=O ZINC000095500316 358695398 /nfs/dbraw/zinc/69/53/98/358695398.db2.gz GRFBGYMOWJDUOQ-CHWSQXEVSA-N 1 2 294.399 1.930 50 0 CDAALO Cc1n[nH]c(CCC(=O)NCCc2c[nH+]c[nH]2)c1C ZINC000097655514 358790160 /nfs/dbraw/zinc/79/01/60/358790160.db2.gz WGVMEGJJLASZRL-UHFFFAOYSA-N 1 2 261.329 1.041 50 0 CDAALO Cc1n[nH]c(CCC(=O)NCCc2c[nH]c[nH+]2)c1C ZINC000097655514 358790163 /nfs/dbraw/zinc/79/01/63/358790163.db2.gz WGVMEGJJLASZRL-UHFFFAOYSA-N 1 2 261.329 1.041 50 0 CDAALO Cc1[nH]c(CN2Cc3ccccc3C[C@H]2C(N)=O)c[nH+]1 ZINC000216363075 358940245 /nfs/dbraw/zinc/94/02/45/358940245.db2.gz LVBRWXGYRRHJHS-AWEZNQCLSA-N 1 2 270.336 1.130 50 0 CDAALO Cc1[nH]cc(CN2Cc3ccccc3C[C@H]2C(N)=O)[nH+]1 ZINC000216363075 358940251 /nfs/dbraw/zinc/94/02/51/358940251.db2.gz LVBRWXGYRRHJHS-AWEZNQCLSA-N 1 2 270.336 1.130 50 0 CDAALO Cc1cc(CNC(=O)[C@H]2CCC[C@H](O)C2)cc(C)[nH+]1 ZINC000219585775 359107290 /nfs/dbraw/zinc/10/72/90/359107290.db2.gz RMHOLBKTBIRDSI-KBPBESRZSA-N 1 2 262.353 1.866 50 0 CDAALO CC(C)c1nccc(C(=O)N2CCn3c[nH+]cc3C2)n1 ZINC000426677760 360695820 /nfs/dbraw/zinc/69/58/20/360695820.db2.gz AYYDIDUNPOANNO-UHFFFAOYSA-N 1 2 271.324 1.453 50 0 CDAALO CC(=O)NC(C)(C)C(=O)NCc1ccc2[nH]c(C)[nH+]c2c1 ZINC000426401658 360665317 /nfs/dbraw/zinc/66/53/17/360665317.db2.gz FLCZNMMXTHALIX-UHFFFAOYSA-N 1 2 288.351 1.402 50 0 CDAALO CC(=O)NC(C)(C)C(=O)NCc1ccc2[nH+]c(C)[nH]c2c1 ZINC000426401658 360665321 /nfs/dbraw/zinc/66/53/21/360665321.db2.gz FLCZNMMXTHALIX-UHFFFAOYSA-N 1 2 288.351 1.402 50 0 CDAALO O=C(NCCc1ccccn1)N1CCn2c[nH+]cc2C1 ZINC000334698485 361600476 /nfs/dbraw/zinc/60/04/76/361600476.db2.gz IRTHDFFNOSCXIZ-UHFFFAOYSA-N 1 2 271.324 1.046 50 0 CDAALO c1ccc(-c2cc(NCC[NH+]3CCOCC3)ncn2)cc1 ZINC000019794070 361582503 /nfs/dbraw/zinc/58/25/03/361582503.db2.gz 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/nfs/dbraw/zinc/74/39/07/367743907.db2.gz AEFMZCPXYTXCKJ-NEPJUHHUSA-N 1 2 294.424 1.237 50 0 CDAALO COC(=O)[C@@H]1CCC[N@@H+]1CC(=O)N1[C@H](C)CCC[C@H]1C ZINC000247854581 284011883 /nfs/dbraw/zinc/01/18/83/284011883.db2.gz SXJDEXZUACSGKY-UPJWGTAASA-N 1 2 282.384 1.413 50 0 CDAALO COC(=O)[C@@H]1CCC[N@H+]1CC(=O)N1[C@H](C)CCC[C@H]1C ZINC000247854581 284011885 /nfs/dbraw/zinc/01/18/85/284011885.db2.gz SXJDEXZUACSGKY-UPJWGTAASA-N 1 2 282.384 1.413 50 0 CDAALO CC[C@H](Cn1cc[nH+]c1)NC(=O)Nc1nc(C)ns1 ZINC000063848681 370121008 /nfs/dbraw/zinc/12/10/08/370121008.db2.gz ULFZAKUZAGVMEJ-SECBINFHSA-N 1 2 280.357 1.643 50 0 CDAALO COCCn1c[nH+]cc1CNC(=O)[C@@H]1C[C@H]1c1ccccc1 ZINC000299790192 372763964 /nfs/dbraw/zinc/76/39/64/372763964.db2.gz BKJZEEYJIWJLCG-JKSUJKDBSA-N 1 2 299.374 1.949 50 0 CDAALO CCC[C@@H](NC(=O)c1[nH]nnc1C)c1[nH+]ccn1C ZINC000299801649 372771112 /nfs/dbraw/zinc/77/11/12/372771112.db2.gz ZVDVEVMZGHGCHR-SECBINFHSA-N 1 2 262.317 1.118 50 0 CDAALO C[Si](CCN1CC1)(CC[NH+]1CC1)c1ccccc1 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391011059 /nfs/dbraw/zinc/01/10/59/391011059.db2.gz NWJQWOBPBLWZRC-UHFFFAOYSA-N 1 2 288.351 1.454 50 0 CDAALO Cc1cc(NC(=O)c2ccc(-n3cc[nH+]c3)nn2)sn1 ZINC000075163819 391598454 /nfs/dbraw/zinc/59/84/54/391598454.db2.gz WRGUCDMXGPRNCM-UHFFFAOYSA-N 1 2 286.320 1.680 50 0 CDAALO COc1c(C[N@@H+]2CCNC(=O)[C@H]2CC(C)C)c(C)nn1C ZINC000188914342 286183696 /nfs/dbraw/zinc/18/36/96/286183696.db2.gz JEEZAIMKTCMSJU-CYBMUJFWSA-N 1 2 294.399 1.084 50 0 CDAALO COc1c(C[N@H+]2CCNC(=O)[C@H]2CC(C)C)c(C)nn1C ZINC000188914342 286183699 /nfs/dbraw/zinc/18/36/99/286183699.db2.gz JEEZAIMKTCMSJU-CYBMUJFWSA-N 1 2 294.399 1.084 50 0 CDAALO CCOC(=O)c1c[nH+]c2ccc(OC)cc2c1NCCO ZINC000005958582 170162765 /nfs/dbraw/zinc/16/27/65/170162765.db2.gz GGFUURYMMCWQOI-UHFFFAOYSA-N 1 2 290.319 1.824 50 0 biogenic CDAALO O=S(=O)(NCC[NH+]1CCCC1)c1c(F)cccc1F ZINC000010109335 170397418 /nfs/dbraw/zinc/39/74/18/170397418.db2.gz RZHHWRUNHNZKAG-UHFFFAOYSA-N 1 2 290.335 1.339 50 0 CDAALO C[NH+]1CCN(C(=S)C(=O)Nc2ccccc2)CC1 ZINC000020481915 171222230 /nfs/dbraw/zinc/22/22/30/171222230.db2.gz UOUBYFRAGDDIDV-UHFFFAOYSA-N 1 2 263.366 1.200 50 0 CDAALO O=C(NC[C@]1([NH+]2CCOCC2)CCSC1)c1ccoc1 ZINC000031938808 171665371 /nfs/dbraw/zinc/66/53/71/171665371.db2.gz WLJCJUCDUUAWHG-CQSZACIVSA-N 1 2 296.392 1.217 50 0 CDAALO CC[NH+]1CCN(S(=O)(=O)c2cc(C)ccc2OC)CC1 ZINC000035352903 172143676 /nfs/dbraw/zinc/14/36/76/172143676.db2.gz YRUNENILFOFFEC-UHFFFAOYSA-N 1 2 298.408 1.330 50 0 CDAALO O=C(NCCc1c[nH+]c[nH]1)[C@@H]1COc2ccccc2C1 ZINC000078740541 177380161 /nfs/dbraw/zinc/38/01/61/177380161.db2.gz NQABZUYRQDXVCG-LBPRGKRZSA-N 1 2 271.320 1.320 50 0 CDAALO O=C(NCCc1c[nH]c[nH+]1)[C@@H]1COc2ccccc2C1 ZINC000078740541 177380162 /nfs/dbraw/zinc/38/01/62/177380162.db2.gz NQABZUYRQDXVCG-LBPRGKRZSA-N 1 2 271.320 1.320 50 0 CDAALO CS(=O)(=O)CC[C@H]([NH3+])c1nc(Cc2ccccc2)no1 ZINC000020545339 260118542 /nfs/dbraw/zinc/11/85/42/260118542.db2.gz CNDHPRWGFXEMKV-NSHDSACASA-N 1 2 295.364 1.095 50 0 CDAALO CC1=C(C(N)=O)[C@H](c2ccccc2Cl)N2NC=NC2=[NH+]1 ZINC000000071214 281659113 /nfs/dbraw/zinc/65/91/13/281659113.db2.gz LXUNKLLFUDNZAT-NSHDSACASA-N 1 2 289.726 1.359 50 0 CDAALO N=c1[nH]nc(CNC(=O)CC[NH+]2CCCCCCC2)s1 ZINC000534654442 328339061 /nfs/dbraw/zinc/33/90/61/328339061.db2.gz DFPWPFQWTABMPA-UHFFFAOYSA-N 1 2 297.428 1.223 50 0 CDAALO Cc1c[nH]c([C@H](C)NC(=O)c2nn(C)c3c2CCCC3)[nH+]1 ZINC000534675414 328355995 /nfs/dbraw/zinc/35/59/95/328355995.db2.gz ZJJPXONLRZQJFU-JTQLQIEISA-N 1 2 287.367 1.821 50 0 CDAALO CCCn1cc[nH+]c1CNC(=O)[C@H](O)CCSC ZINC000222583121 528869084 /nfs/dbraw/zinc/86/90/84/528869084.db2.gz XYHNCEIGRRYFCR-SNVBAGLBSA-N 1 2 271.386 1.023 50 0 CDAALO Cc1[nH+]c[nH]c1CN(CCO)C(=O)[C@@H](C)c1ccccc1 ZINC001704329686 1177689059 /nfs/dbraw/zinc/68/90/59/1177689059.db2.gz ARQZDLJKLSFVKH-LBPRGKRZSA-N 1 2 287.363 1.843 50 0 CDAALO Cc1nn(C)cc1NC(=O)[C@H](c1cccnc1)[NH+]1CCCC1 ZINC001529179313 969005578 /nfs/dbraw/zinc/00/55/78/969005578.db2.gz AEJGOGIZOPTGMT-HNNXBMFYSA-N 1 2 299.378 1.899 50 0 CDAALO C[C@@H]1C[N@H+](C)C[C@@H]1NS(=O)(=O)c1c(F)cccc1F ZINC000084714569 539086448 /nfs/dbraw/zinc/08/64/48/539086448.db2.gz ZITVYONMJSYEKH-KCJUWKMLSA-N 1 2 290.335 1.193 50 0 CDAALO C[C@@H]1C[N@@H+](C)C[C@@H]1NS(=O)(=O)c1c(F)cccc1F ZINC000084714569 539086449 /nfs/dbraw/zinc/08/64/49/539086449.db2.gz ZITVYONMJSYEKH-KCJUWKMLSA-N 1 2 290.335 1.193 50 0 CDAALO Cn1cc[nH+]c1CN1CCOC[C@H]1CC(=O)c1ccccc1 ZINC000095975608 185051162 /nfs/dbraw/zinc/05/11/62/185051162.db2.gz JMICVBVDQLTNFG-OAHLLOKOSA-N 1 2 299.374 1.894 50 0 CDAALO C[C@H]1CCN(C(=O)CC2OCCCO2)C[C@@H]1n1cc[nH+]c1 ZINC000239352151 361745708 /nfs/dbraw/zinc/74/57/08/361745708.db2.gz ABGRCFWCZOHZSC-STQMWFEESA-N 1 2 293.367 1.446 50 0 CDAALO CCc1ncc(C(=O)N[C@H]2CCc3[nH+]c(C)cn3C2)s1 ZINC000097198832 342217168 /nfs/dbraw/zinc/21/71/68/342217168.db2.gz XQVHOKPBZVTNKI-JTQLQIEISA-N 1 2 290.392 1.955 50 0 CDAALO CCOC(=O)N[C@@H](CNC(=O)c1c[nH+]c(C)[nH]1)CC(C)C ZINC000084794355 362273733 /nfs/dbraw/zinc/27/37/33/362273733.db2.gz ZJIJYDRXQUHMIV-LLVKDONJSA-N 1 2 296.371 1.609 50 0 CDAALO CC(C)(C)n1cc(C[N@@H+]2CCCC3(C2)OCCO3)cn1 ZINC000184720601 344192335 /nfs/dbraw/zinc/19/23/35/344192335.db2.gz FVAPVRPMHCNOMW-UHFFFAOYSA-N 1 2 279.384 1.977 50 0 CDAALO CC(C)(C)n1cc(C[N@H+]2CCCC3(C2)OCCO3)cn1 ZINC000184720601 344192340 /nfs/dbraw/zinc/19/23/40/344192340.db2.gz FVAPVRPMHCNOMW-UHFFFAOYSA-N 1 2 279.384 1.977 50 0 CDAALO CCc1[nH+]c(C)ccc1OCC(=O)N1CCOCC1 ZINC000190776152 362384621 /nfs/dbraw/zinc/38/46/21/362384621.db2.gz HMIDFSLWZNOPOE-UHFFFAOYSA-N 1 2 264.325 1.190 50 0 CDAALO CO[C@H]1CCC[C@@H]1CNC(=O)CCn1cc[nH+]c1 ZINC000332321151 362462967 /nfs/dbraw/zinc/46/29/67/362462967.db2.gz MDYFYEGNCXLXJA-NEPJUHHUSA-N 1 2 251.330 1.205 50 0 CDAALO CCc1cc(Nc2ccc(NC)[nH+]c2)n2ncnc2n1 ZINC000085876841 179195637 /nfs/dbraw/zinc/19/56/37/179195637.db2.gz LDEQZLNPOXMSKH-UHFFFAOYSA-N 1 2 269.312 1.867 50 0 CDAALO CN1CC[N@H+](Cc2ccc3c(c2)CCO3)C[C@H]1CCO ZINC000104640997 186011357 /nfs/dbraw/zinc/01/13/57/186011357.db2.gz FIIANGNLMSWUIL-OAHLLOKOSA-N 1 2 276.380 1.120 50 0 CDAALO CN1CC[N@@H+](Cc2ccc3c(c2)CCO3)C[C@H]1CCO ZINC000104640997 186011358 /nfs/dbraw/zinc/01/13/58/186011358.db2.gz FIIANGNLMSWUIL-OAHLLOKOSA-N 1 2 276.380 1.120 50 0 CDAALO COc1ccc2nc(CNc3nc(N)[nH+]cc3C)[nH]c2c1 ZINC000091459722 180160699 /nfs/dbraw/zinc/16/06/99/180160699.db2.gz IXXRUADWAUQSKO-UHFFFAOYSA-N 1 2 284.323 1.864 50 0 CDAALO COCC[C@]1(O)CC[N@H+](Cc2nccn2COC)C[C@H]1C ZINC000091931444 180288468 /nfs/dbraw/zinc/28/84/68/180288468.db2.gz ZPGCZIFLWSVQIF-UKRRQHHQSA-N 1 2 297.399 1.096 50 0 CDAALO COCC[C@]1(O)CC[N@@H+](Cc2nccn2COC)C[C@H]1C ZINC000091931444 180288469 /nfs/dbraw/zinc/28/84/69/180288469.db2.gz ZPGCZIFLWSVQIF-UKRRQHHQSA-N 1 2 297.399 1.096 50 0 CDAALO C[NH+](C)Cc1n[nH]c(=O)n1-c1ccc2ccccc2c1 ZINC000065528101 363303595 /nfs/dbraw/zinc/30/35/95/363303595.db2.gz MKGNJOHSIXYKIX-UHFFFAOYSA-N 1 2 268.320 1.775 50 0 CDAALO CCn1cc(C[NH2+][C@@H](C(N)=O)c2ccc(F)cc2)cn1 ZINC000097380132 356113964 /nfs/dbraw/zinc/11/39/64/356113964.db2.gz RXJCEJMDZKEPGQ-CYBMUJFWSA-N 1 2 276.315 1.358 50 0 CDAALO O=C(C[NH+]1CCC(O)CC1)c1c[nH]c2ccccc12 ZINC000012978381 356333935 /nfs/dbraw/zinc/33/39/35/356333935.db2.gz UHYADQPVJWERBZ-UHFFFAOYSA-N 1 2 258.321 1.807 50 0 CDAALO C[C@@H](C(N)=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000032652210 356329987 /nfs/dbraw/zinc/32/99/87/356329987.db2.gz SUSHMTQXTFULRW-GPAKFWEMSA-N 1 2 273.380 1.191 50 0 CDAALO C[C@@H](C(N)=O)[NH+]1CCN(C/C=C/c2ccccc2)CC1 ZINC000032652210 356329990 /nfs/dbraw/zinc/32/99/90/356329990.db2.gz SUSHMTQXTFULRW-GPAKFWEMSA-N 1 2 273.380 1.191 50 0 CDAALO CN(C)C(=O)[C@H]1CCC[N@@H+]1CC(=O)Nc1ccc(F)cc1 ZINC000014199775 356378775 /nfs/dbraw/zinc/37/87/75/356378775.db2.gz SIRULELEVHVVPW-CYBMUJFWSA-N 1 2 293.342 1.317 50 0 CDAALO CN(C)C(=O)[C@H]1CCC[N@H+]1CC(=O)Nc1ccc(F)cc1 ZINC000014199775 356378780 /nfs/dbraw/zinc/37/87/80/356378780.db2.gz SIRULELEVHVVPW-CYBMUJFWSA-N 1 2 293.342 1.317 50 0 CDAALO Nc1ccc(OCC[NH+]2CCOCC2)c(Cl)c1 ZINC000014630018 356392014 /nfs/dbraw/zinc/39/20/14/356392014.db2.gz RBTUASNCDUJYDF-UHFFFAOYSA-N 1 2 256.733 1.633 50 0 CDAALO COc1ccccc1C(=O)O[C@@H](C)C[NH+]1CCOCC1 ZINC000019720119 356497039 /nfs/dbraw/zinc/49/70/39/356497039.db2.gz OLOYPVJKDWAERB-LBPRGKRZSA-N 1 2 279.336 1.573 50 0 CDAALO CN1C(=O)C(=O)N(C[N@H+](C)Cc2ccc(Cl)cc2)C1=O ZINC000023624242 356647451 /nfs/dbraw/zinc/64/74/51/356647451.db2.gz BMKGPZNUFFCZTF-UHFFFAOYSA-N 1 2 295.726 1.150 50 0 CDAALO CN1C(=O)C(=O)N(C[N@@H+](C)Cc2ccc(Cl)cc2)C1=O ZINC000023624242 356647455 /nfs/dbraw/zinc/64/74/55/356647455.db2.gz BMKGPZNUFFCZTF-UHFFFAOYSA-N 1 2 295.726 1.150 50 0 CDAALO O=C(CCC1CCCC1)NCC[NH+]1CCOCC1 ZINC000023382522 356641280 /nfs/dbraw/zinc/64/12/80/356641280.db2.gz FRTAZCYORBCISR-UHFFFAOYSA-N 1 2 254.374 1.405 50 0 CDAALO COc1ccc(C[N@H+](C)Cc2cn(C)nn2)cc1F ZINC000677760510 482775599 /nfs/dbraw/zinc/77/55/99/482775599.db2.gz CCKYKVCJQPRFFH-UHFFFAOYSA-N 1 2 264.304 1.595 50 0 CDAALO COc1ccc(C[N@@H+](C)Cc2cn(C)nn2)cc1F ZINC000677760510 482775605 /nfs/dbraw/zinc/77/56/05/482775605.db2.gz CCKYKVCJQPRFFH-UHFFFAOYSA-N 1 2 264.304 1.595 50 0 CDAALO Cc1cc([C@H]2CCCN(C(=O)CCn3cc[nH+]c3)C2)[nH]n1 ZINC000084110496 357115692 /nfs/dbraw/zinc/11/56/92/357115692.db2.gz BQNISPHGMADHDN-ZDUSSCGKSA-N 1 2 287.367 1.711 50 0 CDAALO Cc1cc([C@H]2CCCN(C(=O)CCn3cc[nH+]c3)C2)n[nH]1 ZINC000084110496 357115699 /nfs/dbraw/zinc/11/56/99/357115699.db2.gz BQNISPHGMADHDN-ZDUSSCGKSA-N 1 2 287.367 1.711 50 0 CDAALO CCC[C@@]1(CO)CCCN(c2cc(N(C)C)[nH+]cn2)C1 ZINC000065396626 357537055 /nfs/dbraw/zinc/53/70/55/357537055.db2.gz ZKTIGJFVRGBSQF-OAHLLOKOSA-N 1 2 278.400 1.922 50 0 CDAALO CCC[C@@]1(CO)CCCN(c2cc(N(C)C)nc[nH+]2)C1 ZINC000065396626 357537057 /nfs/dbraw/zinc/53/70/57/357537057.db2.gz ZKTIGJFVRGBSQF-OAHLLOKOSA-N 1 2 278.400 1.922 50 0 CDAALO Cc1c(CN(C)c2cc(OC(C)C)[nH+]c(N)n2)cnn1C ZINC000065491902 357544827 /nfs/dbraw/zinc/54/48/27/357544827.db2.gz PKDDIIJIODTDJO-UHFFFAOYSA-N 1 2 290.371 1.524 50 0 CDAALO Cc1c(CN(C)c2cc(OC(C)C)nc(N)[nH+]2)cnn1C ZINC000065491902 357544829 /nfs/dbraw/zinc/54/48/29/357544829.db2.gz PKDDIIJIODTDJO-UHFFFAOYSA-N 1 2 290.371 1.524 50 0 CDAALO COc1ccnc(N2CC[C@H](CNc3cccc[nH+]3)C2)n1 ZINC000097200871 358188534 /nfs/dbraw/zinc/18/85/34/358188534.db2.gz HGQLRUUXWDXCDL-GFCCVEGCSA-N 1 2 285.351 1.819 50 0 CDAALO COC[C@H]1CCCN1C(=O)Cc1c[nH+]c2c(C)cccn12 ZINC000097815335 358801011 /nfs/dbraw/zinc/80/10/11/358801011.db2.gz LJXONRACYKYNKB-CYBMUJFWSA-N 1 2 287.363 1.823 50 0 CDAALO CN1C(=O)C[C@@H](C(=O)NCCc2c[nH+]c[nH]2)c2ccccc21 ZINC000215509381 358892133 /nfs/dbraw/zinc/89/21/33/358892133.db2.gz YPISUOUVLWBPKY-CYBMUJFWSA-N 1 2 298.346 1.219 50 0 CDAALO CN1C(=O)C[C@@H](C(=O)NCCc2c[nH]c[nH+]2)c2ccccc21 ZINC000215509381 358892134 /nfs/dbraw/zinc/89/21/34/358892134.db2.gz YPISUOUVLWBPKY-CYBMUJFWSA-N 1 2 298.346 1.219 50 0 CDAALO C[N@H+](CC(=O)NCC[C@@H]1CCOC1)Cc1cccnc1 ZINC000219180995 359081696 /nfs/dbraw/zinc/08/16/96/359081696.db2.gz BVBYCJOVAVMBNG-CYBMUJFWSA-N 1 2 277.368 1.056 50 0 CDAALO C[N@@H+](CC(=O)NCC[C@@H]1CCOC1)Cc1cccnc1 ZINC000219180995 359081701 /nfs/dbraw/zinc/08/17/01/359081701.db2.gz BVBYCJOVAVMBNG-CYBMUJFWSA-N 1 2 277.368 1.056 50 0 CDAALO COCCC(=O)N[C@H](Cn1cc[nH+]c1)c1ccccc1 ZINC000220721109 359192475 /nfs/dbraw/zinc/19/24/75/359192475.db2.gz OEYYZOBQRMPQKU-CQSZACIVSA-N 1 2 273.336 1.777 50 0 CDAALO CN1CC[NH+]([C@@H]2CCN(CCc3ccccc3)C2=O)CC1 ZINC000257183982 359498175 /nfs/dbraw/zinc/49/81/75/359498175.db2.gz ICKLWZUOXVECJY-MRXNPFEDSA-N 1 2 287.407 1.077 50 0 CDAALO O=C(NCC[NH+]1CCOCC1)c1ccc2ccccc2n1 ZINC000033428415 359669447 /nfs/dbraw/zinc/66/94/47/359669447.db2.gz IEIDBWQYIUHSAE-UHFFFAOYSA-N 1 2 285.347 1.297 50 0 CDAALO Cc1cccc(C[NH+]2CC(n3cc(C(=O)N(C)C)nn3)C2)c1 ZINC000409420858 360223917 /nfs/dbraw/zinc/22/39/17/360223917.db2.gz QIFALSIAYVXUNS-UHFFFAOYSA-N 1 2 299.378 1.345 50 0 CDAALO CC[N@H+](CCS(C)(=O)=O)C[C@H]1COc2ccccc2O1 ZINC000248240206 360466561 /nfs/dbraw/zinc/46/65/61/360466561.db2.gz GUFXOLAGHPPJHT-LBPRGKRZSA-N 1 2 299.392 1.193 50 0 CDAALO CC[N@@H+](CCS(C)(=O)=O)C[C@H]1COc2ccccc2O1 ZINC000248240206 360466566 /nfs/dbraw/zinc/46/65/66/360466566.db2.gz GUFXOLAGHPPJHT-LBPRGKRZSA-N 1 2 299.392 1.193 50 0 CDAALO CCn1cc(CN(C)c2[nH+]cnc3c2c(C)nn3C)c(C)n1 ZINC000426534157 360681527 /nfs/dbraw/zinc/68/15/27/360681527.db2.gz YPQKSNMRIPLIBF-UHFFFAOYSA-N 1 2 299.382 1.833 50 0 CDAALO COCc1nc(C)c(CNC(=O)[C@H](C)n2cc[nH+]c2)s1 ZINC000426359565 360658442 /nfs/dbraw/zinc/65/84/42/360658442.db2.gz DOSIFJPMHXHQOP-JTQLQIEISA-N 1 2 294.380 1.672 50 0 CDAALO CC1=CC[C@@H]2CN(C(=O)NCc3[nH+]ccn3C)C[C@@H]2C1 ZINC000426420508 360668566 /nfs/dbraw/zinc/66/85/66/360668566.db2.gz YFDUSQMPZDQCJJ-OLZOCXBDSA-N 1 2 274.368 1.918 50 0 CDAALO Cc1cccn2c(=O)cc(C[NH+]3C[C@H](C)O[C@@H](C)C3)nc12 ZINC000032510364 360959240 /nfs/dbraw/zinc/95/92/40/360959240.db2.gz KJYQTMNJPCCWDO-STQMWFEESA-N 1 2 287.363 1.612 50 0 CDAALO COC(=O)[C@@H]1[C@@H](O)CCC[N@@H+]1Cc1cccs1 ZINC000188786040 365397406 /nfs/dbraw/zinc/39/74/06/365397406.db2.gz NAHNKVGAZNJQNN-QWRGUYRKSA-N 1 2 255.339 1.246 50 0 CDAALO COC(=O)[C@@H]1[C@@H](O)CCC[N@H+]1Cc1cccs1 ZINC000188786040 365397415 /nfs/dbraw/zinc/39/74/15/365397415.db2.gz NAHNKVGAZNJQNN-QWRGUYRKSA-N 1 2 255.339 1.246 50 0 CDAALO CC(C)CC(=O)N1CCC(c2nnc3n2CC[NH2+]C3)CC1 ZINC000575449089 366940018 /nfs/dbraw/zinc/94/00/18/366940018.db2.gz RTXZNWMJIOQJCT-UHFFFAOYSA-N 1 2 291.399 1.133 50 0 CDAALO Cc1cnc(C)c(NC[C@H](C)[N@@H+]2CCOC[C@H]2C)n1 ZINC000252585189 368161763 /nfs/dbraw/zinc/16/17/63/368161763.db2.gz GYDXJPMAWSCGMD-NWDGAFQWSA-N 1 2 264.373 1.615 50 0 CDAALO Cc1cnc(C)c(NC[C@H](C)[N@H+]2CCOC[C@H]2C)n1 ZINC000252585189 368161776 /nfs/dbraw/zinc/16/17/76/368161776.db2.gz GYDXJPMAWSCGMD-NWDGAFQWSA-N 1 2 264.373 1.615 50 0 CDAALO Cc1n[nH]c(C)c1CCC(=O)NCc1ccn2cc[nH+]c2c1 ZINC000178063163 372140725 /nfs/dbraw/zinc/14/07/25/372140725.db2.gz GANCPVOTTHUZIV-UHFFFAOYSA-N 1 2 297.362 1.923 50 0 CDAALO O=C(NCCn1cc[nH+]c1)c1cc(-c2ccsc2)n[nH]1 ZINC000253401664 374199789 /nfs/dbraw/zinc/19/97/89/374199789.db2.gz FTPOQMXPQGSYGC-UHFFFAOYSA-N 1 2 287.348 1.765 50 0 CDAALO CCn1c[nH+]cc1CNC(=O)Cc1nc(C)sc1C ZINC000019338901 374721415 /nfs/dbraw/zinc/72/14/15/374721415.db2.gz FBMGZJLLMOKUJM-UHFFFAOYSA-N 1 2 278.381 1.835 50 0 CDAALO C[C@@H](CNc1ccccc1)NC(=O)CCc1c[nH+]cn1C ZINC000283386617 375112335 /nfs/dbraw/zinc/11/23/35/375112335.db2.gz NCQDWBOMDBMMRD-ZDUSSCGKSA-N 1 2 286.379 1.970 50 0 CDAALO CC[N@@H+](CC(=O)Nc1ccc(F)cc1)CC(=O)NC(C)C ZINC000003334790 375652841 /nfs/dbraw/zinc/65/28/41/375652841.db2.gz FMMJAKFBDHXDOD-UHFFFAOYSA-N 1 2 295.358 1.611 50 0 CDAALO CC[N@H+](CC(=O)Nc1ccc(F)cc1)CC(=O)NC(C)C ZINC000003334790 375652844 /nfs/dbraw/zinc/65/28/44/375652844.db2.gz FMMJAKFBDHXDOD-UHFFFAOYSA-N 1 2 295.358 1.611 50 0 CDAALO CCN(C(=O)C[NH+]1CCC(c2ccn[nH]2)CC1)C1CC1 ZINC000058209485 375689582 /nfs/dbraw/zinc/68/95/82/375689582.db2.gz UGBZYLMBXKCIGC-UHFFFAOYSA-N 1 2 276.384 1.600 50 0 CDAALO O=C1N(C[NH+]2CCCC2)c2ccccc2C12OCCO2 ZINC000004673385 296352611 /nfs/dbraw/zinc/35/26/11/296352611.db2.gz GFINNYVMSIFFAB-UHFFFAOYSA-N 1 2 274.320 1.286 50 0 CDAALO O=C1NCC[NH2+][C@@H]1c1ccc(Br)cc1 ZINC000041325001 296375778 /nfs/dbraw/zinc/37/57/78/296375778.db2.gz CQRGSJDXPCSHAJ-SECBINFHSA-N 1 2 255.115 1.210 50 0 CDAALO CC[C@@H](CO)N(Cc1[nH]cc[nH+]1)Cc1ccccn1 ZINC000055109040 390488173 /nfs/dbraw/zinc/48/81/73/390488173.db2.gz AVHNXMZIRBBWQM-ZDUSSCGKSA-N 1 2 260.341 1.578 50 0 CDAALO CC[C@H](O)C1CCN(c2nc(N(C)C)c(C)c[nH+]2)CC1 ZINC000065406526 390551378 /nfs/dbraw/zinc/55/13/78/390551378.db2.gz AOTMRPUKTFOENC-ZDUSSCGKSA-N 1 2 278.400 1.838 50 0 CDAALO Cn1c2ccccc2n(C[C@H](O)c2ccco2)c1=[NH2+] ZINC000019790337 170867085 /nfs/dbraw/zinc/86/70/85/170867085.db2.gz PJXUANKSZBRHQK-LBPRGKRZSA-N 1 2 257.293 1.786 50 0 CDAALO CCn1nc(C)c(C[N@@H+]2CCN(C)[C@@H](CCO)C2)c1C ZINC000020453358 171208368 /nfs/dbraw/zinc/20/83/68/171208368.db2.gz JEQIMUDBQHGGEB-AWEZNQCLSA-N 1 2 280.416 1.018 50 0 CDAALO CCn1nc(C)c(C[N@H+]2CCN(C)[C@@H](CCO)C2)c1C ZINC000020453358 171208369 /nfs/dbraw/zinc/20/83/69/171208369.db2.gz JEQIMUDBQHGGEB-AWEZNQCLSA-N 1 2 280.416 1.018 50 0 CDAALO O=C([C@@H](O)Cc1ccccc1)N1CCCn2c[nH+]cc2C1 ZINC000072167524 176331435 /nfs/dbraw/zinc/33/14/35/176331435.db2.gz HXGGTJBEWHEXNU-HNNXBMFYSA-N 1 2 285.347 1.219 50 0 CDAALO CC(C)Nc1ncc(C(=O)N2CCn3c[nH+]cc3C2)cn1 ZINC000072171413 176333293 /nfs/dbraw/zinc/33/32/93/176333293.db2.gz ULGCCQRWHPEDLV-UHFFFAOYSA-N 1 2 286.339 1.149 50 0 CDAALO C[C@H](C(=O)NC(=O)NC1CCCC1)[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000014119932 260077863 /nfs/dbraw/zinc/07/78/63/260077863.db2.gz GUYBNGIVIPGRSM-GRYCIOLGSA-N 1 2 297.399 1.253 50 0 CDAALO C[C@H](C(=O)NC(=O)NC1CCCC1)[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000014119932 260077865 /nfs/dbraw/zinc/07/78/65/260077865.db2.gz GUYBNGIVIPGRSM-GRYCIOLGSA-N 1 2 297.399 1.253 50 0 CDAALO CN(C)c1[nH+]cccc1Cn1c(=O)[nH]c2ccccc2c1=O ZINC000036397972 276814927 /nfs/dbraw/zinc/81/49/27/276814927.db2.gz LGGQGXABPCVKNY-UHFFFAOYSA-N 1 2 296.330 1.199 50 0 CDAALO CC(C)(C)NC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[NH2+]1 ZINC000059796847 277171472 /nfs/dbraw/zinc/17/14/72/277171472.db2.gz NASIOHFAYPRIAC-JTQLQIEISA-N 1 2 285.388 1.110 50 0 in-vitro CDAALO Cc1c[nH+]c(C)nc1NCCn1ncc2ccccc2c1=O ZINC000534581231 328311813 /nfs/dbraw/zinc/31/18/13/328311813.db2.gz SMUMGNYDVFCYOI-UHFFFAOYSA-N 1 2 295.346 1.337 50 0 CDAALO O=C(NCc1cccc(CO)c1)C1(Cn2cc[nH+]c2)CC1 ZINC000534656120 328339985 /nfs/dbraw/zinc/33/99/85/328339985.db2.gz RDDFMDSQRSECOZ-UHFFFAOYSA-N 1 2 285.347 1.472 50 0 CDAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1csc(N)n1)C1CC1 ZINC000534673883 328349009 /nfs/dbraw/zinc/34/90/09/328349009.db2.gz XYBQGKBSWXDTRL-VIFPVBQESA-N 1 2 277.353 1.170 50 0 CDAALO COc1ccc(NC(=O)NC(=O)Cn2cc[nH+]c2)cc1 ZINC000010809647 326829903 /nfs/dbraw/zinc/82/99/03/326829903.db2.gz KXOJWPFZHPBEDP-UHFFFAOYSA-N 1 2 274.280 1.240 50 0 CDAALO COC(=O)[C@@H]1C[C@H](Oc2cccc(Cl)c2)C[NH2+]1 ZINC000014632544 326844305 /nfs/dbraw/zinc/84/43/05/326844305.db2.gz MFABJBRJYQHLSM-QWRGUYRKSA-N 1 2 255.701 1.622 50 0 CDAALO Cc1nccc([C@@H]2CCC[N@@H+](Cc3cn(C)nn3)C2)n1 ZINC000677761290 482267936 /nfs/dbraw/zinc/26/79/36/482267936.db2.gz KUBNKYKPLYMEGO-GFCCVEGCSA-N 1 2 272.356 1.293 50 0 CDAALO Cc1nccc([C@@H]2CCC[N@H+](Cc3cn(C)nn3)C2)n1 ZINC000677761290 482267941 /nfs/dbraw/zinc/26/79/41/482267941.db2.gz KUBNKYKPLYMEGO-GFCCVEGCSA-N 1 2 272.356 1.293 50 0 CDAALO CCOC(=O)N1CC[C@H]([NH+]2CC(Oc3ccccc3)C2)C1 ZINC000670436131 482975094 /nfs/dbraw/zinc/97/50/94/482975094.db2.gz HSAHVCMLIGUXTI-ZDUSSCGKSA-N 1 2 290.363 1.980 50 0 CDAALO COCc1n[nH]c(C2([NH+]3CCCC3)CCCC2)n1 ZINC000670451379 483013142 /nfs/dbraw/zinc/01/31/42/483013142.db2.gz XROMROLZPUXCAQ-UHFFFAOYSA-N 1 2 250.346 1.816 50 0 CDAALO COCc1nnc(C2([NH+]3CCCC3)CCCC2)[nH]1 ZINC000670451379 483013150 /nfs/dbraw/zinc/01/31/50/483013150.db2.gz XROMROLZPUXCAQ-UHFFFAOYSA-N 1 2 250.346 1.816 50 0 CDAALO COC[C@@H](C)NC(=O)C1CC[NH+](Cc2cc(C)[nH]n2)CC1 ZINC000670460446 483043548 /nfs/dbraw/zinc/04/35/48/483043548.db2.gz RLLKHADSRCAWNR-GFCCVEGCSA-N 1 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/nfs/dbraw/zinc/30/27/54/170302754.db2.gz BMCAVHIBVAETOO-UHFFFAOYSA-N 1 2 290.319 1.652 50 0 CDAALO Cc1cc(N)nc(SCC(=O)N2C[C@H](C)C[C@@H](C)C2)[nH+]1 ZINC000009885011 170388665 /nfs/dbraw/zinc/38/86/65/170388665.db2.gz GOVAKXTVZVSXEX-NXEZZACHSA-N 1 2 294.424 1.964 50 0 CDAALO C[C@@H]1C[NH+](CC(=O)NCc2ccccc2F)C[C@@H](C)O1 ZINC000020963797 171281982 /nfs/dbraw/zinc/28/19/82/171281982.db2.gz HTPINVWMIRQKIM-VXGBXAGGSA-N 1 2 280.343 1.551 50 0 CDAALO NNc1ccc(S(=O)(=O)Nc2cccc(F)c2)c[nH+]1 ZINC000021806476 171327874 /nfs/dbraw/zinc/32/78/74/171327874.db2.gz JHPCVRKMCQYJEF-UHFFFAOYSA-N 1 2 282.300 1.307 50 0 CDAALO C[C@@H]1C[NH+](CC(=O)NCc2ccc(F)cc2)C[C@@H](C)O1 ZINC000021821895 171334414 /nfs/dbraw/zinc/33/44/14/171334414.db2.gz JBAMHANBTPUMMC-VXGBXAGGSA-N 1 2 280.343 1.551 50 0 CDAALO Cc1nnc(C[N@@H+](C)[C@@H](CO)Cc2ccccc2)s1 ZINC000661092738 412150044 /nfs/dbraw/zinc/15/00/44/412150044.db2.gz KDHMXVUWMFIKFQ-CYBMUJFWSA-N 1 2 277.393 1.882 50 0 CDAALO Cc1nnc(C[N@H+](C)[C@@H](CO)Cc2ccccc2)s1 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258.281 1.455 50 0 CDAALO CS(=O)(=O)N1CC[NH+](C/C=C\c2ccc(F)cc2)CC1 ZINC000255771722 289385989 /nfs/dbraw/zinc/38/59/89/289385989.db2.gz LZBMOAWPMCPJTJ-IHWYPQMZSA-N 1 2 298.383 1.416 50 0 CDAALO Cc1cccc(NC(=O)N[C@H](C)[C@H](C)[NH+]2CCOCC2)n1 ZINC000097142813 302002957 /nfs/dbraw/zinc/00/29/57/302002957.db2.gz IJPPDKZAHZCEOH-OLZOCXBDSA-N 1 2 292.383 1.621 50 0 CDAALO [NH3+]C[C@@H](c1ccc(F)cc1)[N@@H+]1CC[C@H](C(=O)[O-])C1 ZINC000035622876 303393793 /nfs/dbraw/zinc/39/37/93/303393793.db2.gz JQEOMOILFCBLJY-JQWIXIFHSA-N 1 2 252.289 1.232 50 0 CDAALO [NH3+]C[C@@H](c1ccc(F)cc1)[N@H+]1CC[C@H](C(=O)[O-])C1 ZINC000035622876 303393796 /nfs/dbraw/zinc/39/37/96/303393796.db2.gz JQEOMOILFCBLJY-JQWIXIFHSA-N 1 2 252.289 1.232 50 0 CDAALO Nc1[nH+]cccc1CNC(=O)CCCc1cn[nH]c1 ZINC000534584200 328311565 /nfs/dbraw/zinc/31/15/65/328311565.db2.gz XAANTWQAIXEWRH-UHFFFAOYSA-N 1 2 259.313 1.026 50 0 CDAALO O=C(NCC[C@@H]1CCOC1)C1(Cn2cc[nH+]c2)CC1 ZINC000534639352 328335256 /nfs/dbraw/zinc/33/52/56/328335256.db2.gz OZBHJHIGQBHANF-GFCCVEGCSA-N 1 2 263.341 1.206 50 0 CDAALO CSC[C@H]([NH2+]C1CC[NH+](Cc2ccco2)CC1)C(=O)[O-] ZINC000534672368 328347982 /nfs/dbraw/zinc/34/79/82/328347982.db2.gz YVHDRWABEMXLHI-ZDUSSCGKSA-N 1 2 298.408 1.650 50 0 CDAALO Cc1nc[nH]c1C(=O)N[C@H](c1[nH+]ccn1C)C(C)C ZINC000534672422 328348101 /nfs/dbraw/zinc/34/81/01/328348101.db2.gz LAZFPOSLTBUARK-JTQLQIEISA-N 1 2 261.329 1.579 50 0 CDAALO Cc1cc(C[NH+]2CCC3(CCC(=O)N3C)CC2)n[nH]1 ZINC000670472555 483081278 /nfs/dbraw/zinc/08/12/78/483081278.db2.gz ZASYFTORVSBCLE-UHFFFAOYSA-N 1 2 262.357 1.305 50 0 CDAALO CCc1nc(SC[C@H](C)C[NH+]2CCOCC2)n[nH]1 ZINC000952994911 615752081 /nfs/dbraw/zinc/75/20/81/615752081.db2.gz WKVORMWCTJIZHW-SNVBAGLBSA-N 1 2 270.402 1.428 50 0 CDAALO CCc1nnc(SC[C@H](C)C[NH+]2CCOCC2)[nH]1 ZINC000952994911 615752082 /nfs/dbraw/zinc/75/20/82/615752082.db2.gz WKVORMWCTJIZHW-SNVBAGLBSA-N 1 2 270.402 1.428 50 0 CDAALO CCCNC(=O)C[N@@H+]1CCC[C@@H]1c1ccnn1C ZINC000928996644 685060201 /nfs/dbraw/zinc/06/02/01/685060201.db2.gz ZZSWLIWHCXLTBT-GFCCVEGCSA-N 1 2 250.346 1.083 50 0 CDAALO CCCNC(=O)C[N@H+]1CCC[C@@H]1c1ccnn1C ZINC000928996644 685060210 /nfs/dbraw/zinc/06/02/10/685060210.db2.gz ZZSWLIWHCXLTBT-GFCCVEGCSA-N 1 2 250.346 1.083 50 0 CDAALO CCOCCNc1nnc([C@H]([NH3+])c2ccccc2)o1 ZINC001772700565 1159436937 /nfs/dbraw/zinc/43/69/37/1159436937.db2.gz AINVHUZTSNDEFJ-LLVKDONJSA-N 1 2 262.313 1.566 50 0 CDAALO CC[C@@]1(O)CCC[C@@H]2CN(C(=O)c3coc(C[NH3+])n3)C[C@@H]21 ZINC001704298814 1177678774 /nfs/dbraw/zinc/67/87/74/1177678774.db2.gz NZMSSVMDHDEPBK-JRPNMDOOSA-N 1 2 293.367 1.147 50 0 CDAALO Cc1ccsc1C(=O)N(CCO)Cc1c[nH+]c(C)[nH]1 ZINC001704329513 1177688987 /nfs/dbraw/zinc/68/89/87/1177688987.db2.gz VSTMFNAGQOSICS-UHFFFAOYSA-N 1 2 279.365 1.723 50 0 CDAALO Cc1ccsc1C(=O)N(CCO)Cc1c[nH]c(C)[nH+]1 ZINC001704329513 1177688989 /nfs/dbraw/zinc/68/89/89/1177688989.db2.gz VSTMFNAGQOSICS-UHFFFAOYSA-N 1 2 279.365 1.723 50 0 CDAALO Cn1c[nH+]cc1CN(CCO)C(=O)Cc1cccs1 ZINC001704327418 1177689741 /nfs/dbraw/zinc/68/97/41/1177689741.db2.gz SOMRMNXXPILJSF-UHFFFAOYSA-N 1 2 279.365 1.045 50 0 CDAALO Cc1[nH]c(CN(CCO)C(=O)c2ncc(F)cc2F)c[nH+]1 ZINC001704325471 1177689799 /nfs/dbraw/zinc/68/97/99/1177689799.db2.gz MMAOQEWLMSFQJE-UHFFFAOYSA-N 1 2 296.277 1.026 50 0 CDAALO Cc1[nH]cc(CN(CCO)C(=O)c2ncc(F)cc2F)[nH+]1 ZINC001704325471 1177689805 /nfs/dbraw/zinc/68/98/05/1177689805.db2.gz MMAOQEWLMSFQJE-UHFFFAOYSA-N 1 2 296.277 1.026 50 0 CDAALO CC[C@@H](Cn1cc[nH+]c1)NC(=O)Cc1ccccn1 ZINC000822619889 925641138 /nfs/dbraw/zinc/64/11/38/925641138.db2.gz BFGILCUWGLDGHC-LBPRGKRZSA-N 1 2 258.325 1.416 50 0 CDAALO Cc1nn(C)cc1NC(=O)[C@@H](c1cccnc1)[NH+]1CCCC1 ZINC001529179328 969004109 /nfs/dbraw/zinc/00/41/09/969004109.db2.gz AEJGOGIZOPTGMT-OAHLLOKOSA-N 1 2 299.378 1.899 50 0 CDAALO Cn1ccnc1C(=O)N1CC[N@H+](C)C[C@@H]1c1ccccc1 ZINC001506414174 975153883 /nfs/dbraw/zinc/15/38/83/975153883.db2.gz WONPNVMRIQNUAA-CQSZACIVSA-N 1 2 284.363 1.549 50 0 CDAALO Cn1ccnc1C(=O)N1CC[N@@H+](C)C[C@@H]1c1ccccc1 ZINC001506414174 975153888 /nfs/dbraw/zinc/15/38/88/975153888.db2.gz WONPNVMRIQNUAA-CQSZACIVSA-N 1 2 284.363 1.549 50 0 CDAALO CO[C@H]1CCCC[C@H]1NC(=O)NCCCCn1cc[nH+]c1 ZINC000096439339 230372365 /nfs/dbraw/zinc/37/23/65/230372365.db2.gz QSRXEDVCCZNOCR-KGLIPLIRSA-N 1 2 294.399 1.920 50 0 CDAALO CCC[C@@H]1CN(c2cc[nH+]c(C)n2)C[C@H]1NC(C)=O ZINC000082100288 177920999 /nfs/dbraw/zinc/92/09/99/177920999.db2.gz AZCYDJOYDJWYJM-CHWSQXEVSA-N 1 2 262.357 1.526 50 0 CDAALO Cc1cc(C)c(NC(=O)N(C)C[C@@H]2COCCO2)c(C)[nH+]1 ZINC000095502943 184999772 /nfs/dbraw/zinc/99/97/72/184999772.db2.gz ZMLZYDMHSHVWAU-CYBMUJFWSA-N 1 2 293.367 1.886 50 0 CDAALO Cc1[nH+]c2cc(CNC(=O)c3ccnnc3)ccc2n1C ZINC000220648864 230397792 /nfs/dbraw/zinc/39/77/92/230397792.db2.gz COTUIWUCWJNCCQ-UHFFFAOYSA-N 1 2 281.319 1.602 50 0 CDAALO C[C@H]([NH2+]Cc1ncccn1)c1ccc2c(c1)NC(=O)CO2 ZINC000240934459 361750445 /nfs/dbraw/zinc/75/04/45/361750445.db2.gz JCGBQHGWYGQRPB-JTQLQIEISA-N 1 2 284.319 1.658 50 0 CDAALO Cc1cccn2cc(CNC(=O)[C@H]3OCC[C@@H]3C)[nH+]c12 ZINC000089700423 539087515 /nfs/dbraw/zinc/08/75/15/539087515.db2.gz RGFXUNRFAANFHL-GWCFXTLKSA-N 1 2 273.336 1.684 50 0 CDAALO CCn1ccc(C[NH+]2CCN(c3cccc(O)c3)CC2)n1 ZINC000244734624 361860031 /nfs/dbraw/zinc/86/00/31/361860031.db2.gz NJASAPTUENTOAV-UHFFFAOYSA-N 1 2 286.379 1.931 50 0 CDAALO COCC1(CNC(=O)CCCn2cc[nH+]c2)CCCC1 ZINC000244873439 361867195 /nfs/dbraw/zinc/86/71/95/361867195.db2.gz WQKNPDMYHZSKNK-UHFFFAOYSA-N 1 2 279.384 1.986 50 0 CDAALO CCC[N@@H+](Cc1ccsc1)Cc1nc(C(=O)NC)no1 ZINC000244723554 361858579 /nfs/dbraw/zinc/85/85/79/361858579.db2.gz MDPWNCLAZBVJAC-UHFFFAOYSA-N 1 2 294.380 1.903 50 0 CDAALO CCC[N@H+](Cc1ccsc1)Cc1nc(C(=O)NC)no1 ZINC000244723554 361858581 /nfs/dbraw/zinc/85/85/81/361858581.db2.gz MDPWNCLAZBVJAC-UHFFFAOYSA-N 1 2 294.380 1.903 50 0 CDAALO Cc1nnc([C@@H]2C[N@H+]([C@H](C)c3ccncc3)CCO2)[nH]1 ZINC000107056732 349635246 /nfs/dbraw/zinc/63/52/46/349635246.db2.gz RBOHYRJHKDSDIM-MFKMUULPSA-N 1 2 273.340 1.643 50 0 CDAALO Cc1nnc([C@@H]2C[N@@H+]([C@H](C)c3ccncc3)CCO2)[nH]1 ZINC000107056732 349635248 /nfs/dbraw/zinc/63/52/48/349635248.db2.gz RBOHYRJHKDSDIM-MFKMUULPSA-N 1 2 273.340 1.643 50 0 CDAALO O=C(NC1CC1)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000032843689 539135416 /nfs/dbraw/zinc/13/54/16/539135416.db2.gz IIZCTPUKWPETEK-UHFFFAOYSA-N 1 2 277.343 1.815 50 0 CDAALO C[C@@H]([NH2+]Cc1ncnn1C)[C@@H](c1ccccc1)N(C)C ZINC000585117755 362046257 /nfs/dbraw/zinc/04/62/57/362046257.db2.gz VVLIFFBBSFKVTK-DOMZBBRYSA-N 1 2 273.384 1.596 50 0 CDAALO CN(C)c1ccccc1-c1cc(N)nc(N(C)C)[nH+]1 ZINC000097742791 529802798 /nfs/dbraw/zinc/80/27/98/529802798.db2.gz MCULIHMOHYJQOU-UHFFFAOYSA-N 1 2 257.341 1.858 50 0 CDAALO COC(C)(C)CCNC(=O)CC[C@@H](C)N1CC[NH+](C)CC1 ZINC000584886851 349345499 /nfs/dbraw/zinc/34/54/99/349345499.db2.gz ZIQRDIRWLMRXFJ-CQSZACIVSA-N 1 2 299.459 1.334 50 0 CDAALO c1cc(-c2n[nH]c(C[NH2+][C@H]3CCSC3)n2)ccn1 ZINC000584886927 349345948 /nfs/dbraw/zinc/34/59/48/349345948.db2.gz 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/nfs/dbraw/zinc/10/89/44/191108944.db2.gz DNXGMNXKWFZURL-JTQLQIEISA-N 1 2 278.385 1.653 50 0 CDAALO CCOC(=O)[C@H]([NH3+])[C@@H](O)c1ccc(OC(F)F)cc1 ZINC000090301500 358469588 /nfs/dbraw/zinc/46/95/88/358469588.db2.gz QAYCBIWPFRKZAB-ZJUUUORDSA-N 1 2 275.251 1.212 50 0 CDAALO C[C@H](Oc1ccccc1Cl)C(=O)N1CC[NH+](C)CC1 ZINC000012380407 366106637 /nfs/dbraw/zinc/10/66/37/366106637.db2.gz WQWFZWLJTWAYDC-NSHDSACASA-N 1 2 282.771 1.881 50 0 CDAALO COC(=O)[C@H](Cc1c[nH+]c[nH]1)NCc1ccccc1 ZINC000000402730 355910057 /nfs/dbraw/zinc/91/00/57/355910057.db2.gz ZVJJJFLRYHVRLN-ZDUSSCGKSA-N 1 2 259.309 1.284 50 0 CDAALO COC(=O)[C@H](Cc1c[nH]c[nH+]1)NCc1ccccc1 ZINC000000402730 355910064 /nfs/dbraw/zinc/91/00/64/355910064.db2.gz ZVJJJFLRYHVRLN-ZDUSSCGKSA-N 1 2 259.309 1.284 50 0 CDAALO C[NH+]1CCN(C(=O)c2cc(-c3cccs3)n[nH]2)CC1 ZINC000032610901 356312173 /nfs/dbraw/zinc/31/21/73/356312173.db2.gz FEVCDYULCBFUMO-UHFFFAOYSA-N 1 2 276.365 1.526 50 0 CDAALO c1cc(CN2CC[NH+](Cc3ccncc3)CC2)ccn1 ZINC000019359194 356482645 /nfs/dbraw/zinc/48/26/45/356482645.db2.gz PVAQSGXNQUFOMY-UHFFFAOYSA-N 1 2 268.364 1.794 50 0 CDAALO CCc1ccc(C[NH+]2CCN(S(=O)(=O)CC)CC2)cc1 ZINC000019522894 356489531 /nfs/dbraw/zinc/48/95/31/356489531.db2.gz FLXFUEZXFJGVIK-UHFFFAOYSA-N 1 2 296.436 1.716 50 0 CDAALO CCOc1ccccc1C[NH+]1CCN(S(C)(=O)=O)CC1 ZINC000019520185 356489592 /nfs/dbraw/zinc/48/95/92/356489592.db2.gz IBJUQCVBKFVOAU-UHFFFAOYSA-N 1 2 298.408 1.163 50 0 CDAALO COC(=O)/C=C1\SC(=O)N(C[NH+]2CCCCC2)C1=O ZINC000019866133 356511074 /nfs/dbraw/zinc/51/10/74/356511074.db2.gz KOYJLKRASLVBFT-CLFYSBASSA-N 1 2 284.337 1.182 50 0 CDAALO CC[C@@H](Oc1ccccc1OC)C(=O)N1CC[NH+](C)CC1 ZINC000020018714 356521735 /nfs/dbraw/zinc/52/17/35/356521735.db2.gz NFLIAOMNYPLLIN-CYBMUJFWSA-N 1 2 292.379 1.627 50 0 CDAALO COC(=O)c1ccc(C(=O)NCCCn2cc[nH+]c2)cc1 ZINC000023238459 356636325 /nfs/dbraw/zinc/63/63/25/356636325.db2.gz JWHNWCZLGFPCTH-UHFFFAOYSA-N 1 2 287.319 1.490 50 0 CDAALO C[C@@]1(O)CCN(c2cc(N)nc[nH+]2)C[C@@H]1Cc1ccccc1 ZINC000072156342 356636666 /nfs/dbraw/zinc/63/66/66/356636666.db2.gz VOMOLXXXNZGIEI-WMLDXEAASA-N 1 2 298.390 1.879 50 0 CDAALO C[C@H](C(=O)NCc1ccccc1F)[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000025413407 356674297 /nfs/dbraw/zinc/67/42/97/356674297.db2.gz IJFDNXLTJVGYNV-FRRDWIJNSA-N 1 2 294.370 1.940 50 0 CDAALO C[C@H](C(=O)NCc1ccccc1F)[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000025413407 356674303 /nfs/dbraw/zinc/67/43/03/356674303.db2.gz IJFDNXLTJVGYNV-FRRDWIJNSA-N 1 2 294.370 1.940 50 0 CDAALO Cc1c(C(=O)NCc2ccc(-n3cc[nH+]c3)nc2)cnn1C ZINC000033044173 357334019 /nfs/dbraw/zinc/33/40/19/357334019.db2.gz JRHVCAFEGNDQDY-UHFFFAOYSA-N 1 2 296.334 1.239 50 0 CDAALO C[N@@H+](Cc1csc(-c2cccs2)n1)C[C@H](O)CO ZINC000065461480 357543763 /nfs/dbraw/zinc/54/37/63/357543763.db2.gz RUGPLBBLGMAPFB-JTQLQIEISA-N 1 2 284.406 1.657 50 0 CDAALO C[N@H+](Cc1csc(-c2cccs2)n1)C[C@H](O)CO ZINC000065461480 357543764 /nfs/dbraw/zinc/54/37/64/357543764.db2.gz RUGPLBBLGMAPFB-JTQLQIEISA-N 1 2 284.406 1.657 50 0 CDAALO COc1ncc(C[N@@H+]2CCc3nc[nH]c3[C@H]2C(C)C)cn1 ZINC000067757917 357624948 /nfs/dbraw/zinc/62/49/48/357624948.db2.gz BSBNENIDWNBKSB-CQSZACIVSA-N 1 2 287.367 1.964 50 0 CDAALO COc1ncc(C[N@H+]2CCc3nc[nH]c3[C@H]2C(C)C)cn1 ZINC000067757917 357624953 /nfs/dbraw/zinc/62/49/53/357624953.db2.gz BSBNENIDWNBKSB-CQSZACIVSA-N 1 2 287.367 1.964 50 0 CDAALO COCC1(C(=O)NCc2ccc[nH+]c2N(C)C)CCC1 ZINC000067790643 357627542 /nfs/dbraw/zinc/62/75/42/357627542.db2.gz WUDYMHVERFKFSZ-UHFFFAOYSA-N 1 2 277.368 1.581 50 0 CDAALO CCCc1nc(N2Cc3cnn(CCO)c3C2)cc(C)[nH+]1 ZINC000071762604 357779698 /nfs/dbraw/zinc/77/96/98/357779698.db2.gz LUSHYSPCHUTILV-UHFFFAOYSA-N 1 2 287.367 1.447 50 0 CDAALO COc1cccc(/C=C/C(=O)NCCn2cc[nH+]c2)c1 ZINC000036393608 357829639 /nfs/dbraw/zinc/82/96/39/357829639.db2.gz SKKYFAMUAUIARW-AATRIKPKSA-N 1 2 271.320 1.721 50 0 CDAALO Cc1[nH]c2ccccc2c1C(=O)C(=O)N1CC[NH+](C)CC1 ZINC000023182835 358112482 /nfs/dbraw/zinc/11/24/82/358112482.db2.gz JHZOKVZKWFPQCW-UHFFFAOYSA-N 1 2 285.347 1.433 50 0 CDAALO Cc1cn2c([nH+]1)CC[C@H](NC(=O)COC1CCCC1)C2 ZINC000097199179 358188038 /nfs/dbraw/zinc/18/80/38/358188038.db2.gz HKGAGALSUAVSMC-LBPRGKRZSA-N 1 2 277.368 1.582 50 0 CDAALO COCC[N@H+](Cc1ncccc1C)[C@H]1CCS(=O)(=O)C1 ZINC000093217270 358594171 /nfs/dbraw/zinc/59/41/71/358594171.db2.gz PVWKBGRZIWSKRR-ZDUSSCGKSA-N 1 2 298.408 1.026 50 0 CDAALO COCC[N@@H+](Cc1ncccc1C)[C@H]1CCS(=O)(=O)C1 ZINC000093217270 358594176 /nfs/dbraw/zinc/59/41/76/358594176.db2.gz PVWKBGRZIWSKRR-ZDUSSCGKSA-N 1 2 298.408 1.026 50 0 CDAALO Cc1ccccc1OC1CCN(c2cc(N)[nH+]c(N)n2)CC1 ZINC000095523514 358696200 /nfs/dbraw/zinc/69/62/00/358696200.db2.gz KTCSNRYSSYFYRM-UHFFFAOYSA-N 1 2 299.378 1.997 50 0 CDAALO Cc1ccccc1OC1CCN(c2cc(N)nc(N)[nH+]2)CC1 ZINC000095523514 358696206 /nfs/dbraw/zinc/69/62/06/358696206.db2.gz KTCSNRYSSYFYRM-UHFFFAOYSA-N 1 2 299.378 1.997 50 0 CDAALO Cc1nc([C@H](C)[N@@H+]2CC[C@H](Oc3cccnc3)C2)no1 ZINC000365991671 358759665 /nfs/dbraw/zinc/75/96/65/358759665.db2.gz VPJHUEKVYANIRX-GWCFXTLKSA-N 1 2 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ZINC000103413179 373967257 /nfs/dbraw/zinc/96/72/57/373967257.db2.gz OMYSOEICPOMVJJ-GHMZBOCLSA-N 1 2 286.383 1.762 50 0 CDAALO Cc1[nH]c(=O)ccc1C(=O)N[C@H]1CCN(c2cccc[nH+]2)C1 ZINC000095435577 374936273 /nfs/dbraw/zinc/93/62/73/374936273.db2.gz KQJXLYZPYPXZPP-LBPRGKRZSA-N 1 2 298.346 1.087 50 0 CDAALO Cc1cnc(CC[N@@H+](C)Cc2nncn2C)s1 ZINC000095437993 374937750 /nfs/dbraw/zinc/93/77/50/374937750.db2.gz UUAQBRYVLQLFPL-UHFFFAOYSA-N 1 2 251.359 1.255 50 0 CDAALO Cc1cnc(CC[N@H+](C)Cc2nncn2C)s1 ZINC000095437993 374937754 /nfs/dbraw/zinc/93/77/54/374937754.db2.gz UUAQBRYVLQLFPL-UHFFFAOYSA-N 1 2 251.359 1.255 50 0 CDAALO O=C(NC[C@@H]1CCCO1)N1CC[NH+](Cc2ccco2)CC1 ZINC000095469652 374965575 /nfs/dbraw/zinc/96/55/75/374965575.db2.gz ZLSZROYQHAKQPB-ZDUSSCGKSA-N 1 2 293.367 1.286 50 0 CDAALO COC(=O)c1ccc(C[N@H+](C)Cc2cnccn2)s1 ZINC000095411643 374914645 /nfs/dbraw/zinc/91/46/45/374914645.db2.gz WVRCWHZKICXOJG-UHFFFAOYSA-N 1 2 277.349 1.957 50 0 CDAALO COC(=O)c1ccc(C[N@@H+](C)Cc2cnccn2)s1 ZINC000095411643 374914650 /nfs/dbraw/zinc/91/46/50/374914650.db2.gz WVRCWHZKICXOJG-UHFFFAOYSA-N 1 2 277.349 1.957 50 0 CDAALO C[C@@H](C(=O)[O-])[N@@H+]1CCC[C@H]([NH+]2CCCCCC2)C1 ZINC000299750050 375207547 /nfs/dbraw/zinc/20/75/47/375207547.db2.gz MNKMODSDNADTRD-STQMWFEESA-N 1 2 254.374 1.800 50 0 CDAALO C[C@@H](C(=O)[O-])[N@H+]1CCC[C@H]([NH+]2CCCCCC2)C1 ZINC000299750050 375207556 /nfs/dbraw/zinc/20/75/56/375207556.db2.gz MNKMODSDNADTRD-STQMWFEESA-N 1 2 254.374 1.800 50 0 CDAALO CCN1CC[NH+](C[C@@H](O)c2ccc(F)cc2)CC1 ZINC000032107618 375803482 /nfs/dbraw/zinc/80/34/82/375803482.db2.gz JXQBXLKNMVKNJK-CQSZACIVSA-N 1 2 252.333 1.497 50 0 CDAALO Cc1c[nH+]ccc1NS(=O)(=O)c1cncc(F)c1 ZINC000095395852 184965484 /nfs/dbraw/zinc/96/54/84/184965484.db2.gz AJPXCTANRPEQPQ-UHFFFAOYSA-N 1 2 267.285 1.725 50 0 CDAALO C[C@H](c1cccnc1)[NH+]1CCN([C@@H]2CCOC2=O)CC1 ZINC000096424341 390516161 /nfs/dbraw/zinc/51/61/61/390516161.db2.gz ZRHCWBBWGNFIDA-TZMCWYRMSA-N 1 2 275.352 1.076 50 0 CDAALO CN(Cc1cnc(N)nc1)c1cc(N2CCCCC2)[nH+]cn1 ZINC000065382870 390550472 /nfs/dbraw/zinc/55/04/72/390550472.db2.gz JKMQAKAZQHWPAX-UHFFFAOYSA-N 1 2 299.382 1.476 50 0 CDAALO CN(Cc1cnc(N)nc1)c1cc(N2CCCCC2)nc[nH+]1 ZINC000065382870 390550477 /nfs/dbraw/zinc/55/04/77/390550477.db2.gz JKMQAKAZQHWPAX-UHFFFAOYSA-N 1 2 299.382 1.476 50 0 CDAALO Cc1cccc(N2C(=[NH2+])S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000005201038 390945868 /nfs/dbraw/zinc/94/58/68/390945868.db2.gz QLMYTDZSXXAJPN-MNOVXSKESA-N 1 2 282.390 1.649 50 0 CDAALO CCOC(=O)N1CCCSC[C@@H]1C[NH+]1CCOCC1 ZINC000085473405 391482760 /nfs/dbraw/zinc/48/27/60/391482760.db2.gz AEPXXMYGRBFPEY-LBPRGKRZSA-N 1 2 288.413 1.283 50 0 CDAALO Cn1ncc2c1nc[nH+]c2NC[C@@H](O)c1ccccc1 ZINC000035119532 391642500 /nfs/dbraw/zinc/64/25/00/391642500.db2.gz XTBFWENADSBAMN-GFCCVEGCSA-N 1 2 269.308 1.509 50 0 CDAALO Cc1cc(C(=O)N[C@@H]2CCc3[nH+]ccn3C2)c(C)o1 ZINC000097197392 393195387 /nfs/dbraw/zinc/19/53/87/393195387.db2.gz CAOSDVJSBLMPRT-LLVKDONJSA-N 1 2 259.309 1.838 50 0 CDAALO CC[C@H](O)C[N@@H+]1CCN(c2ccccc2OC)C(=O)C1 ZINC000091381410 135068329 /nfs/dbraw/zinc/06/83/29/135068329.db2.gz DPGHYEHZHLVIPR-LBPRGKRZSA-N 1 2 278.352 1.115 50 0 CDAALO CC[C@H](O)C[N@H+]1CCN(c2ccccc2OC)C(=O)C1 ZINC000091381410 135068331 /nfs/dbraw/zinc/06/83/31/135068331.db2.gz DPGHYEHZHLVIPR-LBPRGKRZSA-N 1 2 278.352 1.115 50 0 CDAALO S=C(NCCCn1cc[nH+]c1)NCc1cccs1 ZINC000006315629 170190756 /nfs/dbraw/zinc/19/07/56/170190756.db2.gz OAYAUZABFOBVGJ-UHFFFAOYSA-N 1 2 280.422 1.999 50 0 CDAALO CCOc1cc2c(cc1OCC)C[N@H+](CC(N)=O)CC2 ZINC000007873055 170305668 /nfs/dbraw/zinc/30/56/68/170305668.db2.gz NHLAPIBLKGDZKG-UHFFFAOYSA-N 1 2 278.352 1.327 50 0 CDAALO CCOc1cc2c(cc1OCC)C[N@@H+](CC(N)=O)CC2 ZINC000007873055 170305670 /nfs/dbraw/zinc/30/56/70/170305670.db2.gz NHLAPIBLKGDZKG-UHFFFAOYSA-N 1 2 278.352 1.327 50 0 CDAALO COCC[NH+]1CCN(Cc2ccc3[nH]cnc3c2)CC1 ZINC000020272753 171127877 /nfs/dbraw/zinc/12/78/77/171127877.db2.gz NCYAEDAHHBCOIP-UHFFFAOYSA-N 1 2 274.368 1.327 50 0 CDAALO COCC[NH+]1CCN(Cc2ccc3nc[nH]c3c2)CC1 ZINC000020272753 171127881 /nfs/dbraw/zinc/12/78/81/171127881.db2.gz NCYAEDAHHBCOIP-UHFFFAOYSA-N 1 2 274.368 1.327 50 0 CDAALO O=C(NC[C@@H](c1cccs1)[NH+]1CCOCC1)C1CC1 ZINC000022517749 171389674 /nfs/dbraw/zinc/38/96/74/171389674.db2.gz AOIOXYRHDXULRO-LBPRGKRZSA-N 1 2 280.393 1.648 50 0 CDAALO C[NH+]1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1 ZINC000034800862 171868272 /nfs/dbraw/zinc/86/82/72/171868272.db2.gz GUODWZBZYJJCHK-UHFFFAOYSA-N 1 2 294.298 1.040 50 0 CDAALO CCS(=O)(=O)N1CCN(c2[nH]c3ccccc3[nH+]2)CC1 ZINC000038554115 174146813 /nfs/dbraw/zinc/14/68/13/174146813.db2.gz SDJRDSLYSFMNAJ-UHFFFAOYSA-N 1 2 294.380 1.035 50 0 CDAALO C[N@H+](CC(=O)N1CC(c2ccncc2)C1)Cc1ccccn1 ZINC000072125364 176320785 /nfs/dbraw/zinc/32/07/85/176320785.db2.gz GDUSZPUQMFDPTJ-UHFFFAOYSA-N 1 2 296.374 1.534 50 0 CDAALO C[N@@H+](CC(=O)N1CC(c2ccncc2)C1)Cc1ccccn1 ZINC000072125364 176320786 /nfs/dbraw/zinc/32/07/86/176320786.db2.gz GDUSZPUQMFDPTJ-UHFFFAOYSA-N 1 2 296.374 1.534 50 0 CDAALO CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CC[N@@H+](C)[C@@H]1N2C ZINC000053022903 277006126 /nfs/dbraw/zinc/00/61/26/277006126.db2.gz PIJVFDBKTWXHHD-UKRRQHHQSA-N 1 2 275.352 1.774 50 0 biogenic,in-vitro CDAALO CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CC[N@H+](C)[C@@H]1N2C ZINC000053022903 277006127 /nfs/dbraw/zinc/00/61/27/277006127.db2.gz PIJVFDBKTWXHHD-UKRRQHHQSA-N 1 2 275.352 1.774 50 0 biogenic,in-vitro CDAALO CC(C)[C@@H](Sc1[nH+]cc2ccccn21)C(=O)NC(N)=O ZINC000026372217 277766153 /nfs/dbraw/zinc/76/61/53/277766153.db2.gz OTFRHHDIASXCKV-SNVBAGLBSA-N 1 2 292.364 1.646 50 0 CDAALO Cc1cccn2c(CNC(=O)CCc3nncn3C)c[nH+]c12 ZINC000534648497 328343667 /nfs/dbraw/zinc/34/36/67/328343667.db2.gz RXOYXOUUPPJDFM-UHFFFAOYSA-N 1 2 298.350 1.020 50 0 CDAALO O=C1c2ccccc2[C@@]2(c3ccccc3)[NH2+]CCN12 ZINC000019369817 326854808 /nfs/dbraw/zinc/85/48/08/326854808.db2.gz VHOLDVWNAVAZQQ-INIZCTEOSA-N 1 2 250.301 1.947 50 0 CDAALO CCN1CC[N@H+](Cc2ccc3cc[nH]c3n2)CC1=O ZINC000670434051 482966908 /nfs/dbraw/zinc/96/69/08/482966908.db2.gz ONJZYHADLVDZBE-UHFFFAOYSA-N 1 2 258.325 1.227 50 0 CDAALO CCN1CC[N@@H+](Cc2ccc3cc[nH]c3n2)CC1=O ZINC000670434051 482966913 /nfs/dbraw/zinc/96/69/13/482966913.db2.gz ONJZYHADLVDZBE-UHFFFAOYSA-N 1 2 258.325 1.227 50 0 CDAALO Cc1cc(C(=O)NCc2ccc3c(c2)[nH+]c(C)n3C)nn1C ZINC000670437033 482975173 /nfs/dbraw/zinc/97/51/73/482975173.db2.gz KNGFIHXMCKLWPO-UHFFFAOYSA-N 1 2 297.362 1.854 50 0 CDAALO Cc1ccc([C@@H]2C[N@H+]([C@@H]3CCN(C)C3=O)CCO2)c(C)c1 ZINC000075786183 538372717 /nfs/dbraw/zinc/37/27/17/538372717.db2.gz UGDHESLYBHXEHO-CVEARBPZSA-N 1 2 288.391 1.907 50 0 CDAALO Cc1ccc([C@@H]2C[N@@H+]([C@@H]3CCN(C)C3=O)CCO2)c(C)c1 ZINC000075786183 538372723 /nfs/dbraw/zinc/37/27/23/538372723.db2.gz UGDHESLYBHXEHO-CVEARBPZSA-N 1 2 288.391 1.907 50 0 CDAALO CCOc1ccc(C[N@@H+]2C[C@@H](O)[C@H](F)C2)cc1CO ZINC000952968503 615510972 /nfs/dbraw/zinc/51/09/72/615510972.db2.gz MAYSORUPXPKKRX-CHWSQXEVSA-N 1 2 269.316 1.092 50 0 CDAALO CCOc1ccc(C[N@H+]2C[C@@H](O)[C@H](F)C2)cc1CO ZINC000952968503 615510974 /nfs/dbraw/zinc/51/09/74/615510974.db2.gz MAYSORUPXPKKRX-CHWSQXEVSA-N 1 2 269.316 1.092 50 0 CDAALO Cc1nc[nH]c1C[NH2+]Cc1csc(-c2cnccn2)n1 ZINC000952975055 693376552 /nfs/dbraw/zinc/37/65/52/693376552.db2.gz XUMUXVDVDJXLEE-UHFFFAOYSA-N 1 2 286.364 1.921 50 0 CDAALO CCn1ncc(C[NH2+][C@@H](C)c2ccnc(OC)c2)n1 ZINC000839106519 723438845 /nfs/dbraw/zinc/43/88/45/723438845.db2.gz IYXCMSGDSPTNHN-JTQLQIEISA-N 1 2 261.329 1.552 50 0 CDAALO CC(C)(C(=O)N[C@@H]1CCc2cn[nH]c2C1)[NH+]1CCCC1 ZINC000426517542 723481346 /nfs/dbraw/zinc/48/13/46/723481346.db2.gz GOWYNXRBKWRACS-GFCCVEGCSA-N 1 2 276.384 1.258 50 0 CDAALO O=C(NCCc1c[nH]c[nH+]1)c1cc2ccccc2c(=O)s1 ZINC000011639557 723631019 /nfs/dbraw/zinc/63/10/19/723631019.db2.gz OMPMOLWPAKPZJV-UHFFFAOYSA-N 1 2 299.355 1.957 50 0 biogenic CDAALO O=C(NCCc1c[nH+]c[nH]1)c1cc2ccccc2c(=O)s1 ZINC000011639557 723631020 /nfs/dbraw/zinc/63/10/20/723631020.db2.gz OMPMOLWPAKPZJV-UHFFFAOYSA-N 1 2 299.355 1.957 50 0 biogenic CDAALO C[N@H+](CC(=O)[O-])Cc1cc(C[NH+]2CCCC2)cs1 ZINC000534646455 922838228 /nfs/dbraw/zinc/83/82/28/922838228.db2.gz TZXILHBZMWPDIS-UHFFFAOYSA-N 1 2 268.382 1.860 50 0 CDAALO C[N@@H+](CC(=O)[O-])Cc1cc(C[NH+]2CCCC2)cs1 ZINC000534646455 922838247 /nfs/dbraw/zinc/83/82/47/922838247.db2.gz TZXILHBZMWPDIS-UHFFFAOYSA-N 1 2 268.382 1.860 50 0 CDAALO NC(=O)C[N@@H+]1CCC[C@@H](c2cc(F)ccc2F)C1 ZINC000191680227 934575080 /nfs/dbraw/zinc/57/50/80/934575080.db2.gz OCDXSUFCSDIEDG-SECBINFHSA-N 1 2 254.280 1.630 50 0 CDAALO NC(=O)C[N@H+]1CCC[C@@H](c2cc(F)ccc2F)C1 ZINC000191680227 934575085 /nfs/dbraw/zinc/57/50/85/934575085.db2.gz OCDXSUFCSDIEDG-SECBINFHSA-N 1 2 254.280 1.630 50 0 CDAALO COC(C)(C)C(=O)NCc1cc[nH+]c(NC2CC2)c1 ZINC000096500669 230384580 /nfs/dbraw/zinc/38/45/80/230384580.db2.gz MOPMCPNCXVMHRM-UHFFFAOYSA-N 1 2 263.341 1.697 50 0 CDAALO COc1cccc2c(N3CCN(C)C(=O)[C@@H]3C)cc[nH+]c12 ZINC000193489770 342473361 /nfs/dbraw/zinc/47/33/61/342473361.db2.gz FFNKMLSQFJCAGJ-NSHDSACASA-N 1 2 285.347 1.910 50 0 CDAALO O=C(NCCn1cc[nH+]c1)N1C[C@@H]2CC=CC[C@@H]2C1 ZINC000426359092 230415514 /nfs/dbraw/zinc/41/55/14/230415514.db2.gz PWJONBSNLDTTGL-BETUJISGSA-N 1 2 260.341 1.491 50 0 CDAALO Cc1cc2[nH+]cn(C[C@H](O)Cn3cccn3)c2cc1C ZINC000095974710 185049877 /nfs/dbraw/zinc/04/98/77/185049877.db2.gz GDMXCMBAXAHSCI-ZDUSSCGKSA-N 1 2 270.336 1.911 50 0 CDAALO COc1ncc(NCc2cn3ccccc3[nH+]2)cc1C(N)=O ZINC000095992372 185059550 /nfs/dbraw/zinc/05/95/50/185059550.db2.gz SLBPVKPKCYWBBX-UHFFFAOYSA-N 1 2 297.318 1.449 50 0 CDAALO Cn1ncnc1C[NH2+][C@@H]1CSCCc2ccccc21 ZINC000095968766 539088120 /nfs/dbraw/zinc/08/81/20/539088120.db2.gz BYDAMBLJFAXJHE-CYBMUJFWSA-N 1 2 274.393 1.935 50 0 CDAALO CCCn1cnnc1CN(C)Cc1cc(OC)cc[nH+]1 ZINC000244900061 361869709 /nfs/dbraw/zinc/86/97/09/361869709.db2.gz ZVHIZZAOYQMNPP-UHFFFAOYSA-N 1 2 275.356 1.724 50 0 CDAALO CCO[C@H]1C[C@@](CO)([NH2+]Cc2noc(C)n2)C1(C)C ZINC000190012670 362347898 /nfs/dbraw/zinc/34/78/98/362347898.db2.gz TVIOOJCNADAHNS-GWCFXTLKSA-N 1 2 269.345 1.034 50 0 CDAALO CCn1c[nH+]cc1Cn1cnc2ccncc2c1=O ZINC000584892356 349352091 /nfs/dbraw/zinc/35/20/91/349352091.db2.gz WBRYRDNQWFETNQ-UHFFFAOYSA-N 1 2 255.281 1.056 50 0 CDAALO CCc1nc(C[NH+]2CCCCC2)n(C[C@@H]2COCCO2)n1 ZINC000584893637 349353704 /nfs/dbraw/zinc/35/37/04/349353704.db2.gz JBTYUBAKMDPIMT-CYBMUJFWSA-N 1 2 294.399 1.242 50 0 CDAALO C[NH2+][C@@]1(c2c(C)nn(C)c2Cl)CCCCC1=O ZINC000096027603 351475432 /nfs/dbraw/zinc/47/54/32/351475432.db2.gz QHRBVXHGXFGVCH-LBPRGKRZSA-N 1 2 255.749 1.940 50 0 CDAALO [NH2+]=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 ZINC000005989711 303232815 /nfs/dbraw/zinc/23/28/15/303232815.db2.gz WMYBOGBCMHRPAO-VHSXEESVSA-N 1 2 286.353 1.479 50 0 CDAALO CN(Cc1ccoc1)c1cc(NC2CC2)[nH+]c(N)n1 ZINC000065455858 363277537 /nfs/dbraw/zinc/27/75/37/363277537.db2.gz IJAPVAILIXMGJN-UHFFFAOYSA-N 1 2 259.313 1.863 50 0 CDAALO CN(Cc1ccoc1)c1cc(NC2CC2)nc(N)[nH+]1 ZINC000065455858 363277543 /nfs/dbraw/zinc/27/75/43/363277543.db2.gz IJAPVAILIXMGJN-UHFFFAOYSA-N 1 2 259.313 1.863 50 0 CDAALO CNC(=S)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000002582402 355975941 /nfs/dbraw/zinc/97/59/41/355975941.db2.gz KNWFGNXJHDINJW-VMPITWQZSA-N 1 2 275.421 1.822 50 0 CDAALO COC[C@@H]([NH2+]CC(=O)N1CCCCC1)c1ccco1 ZINC000097373891 356094655 /nfs/dbraw/zinc/09/46/55/356094655.db2.gz LSOUNGZSYWSXPM-GFCCVEGCSA-N 1 2 266.341 1.569 50 0 CDAALO Cn1ncc2c1nc(NC1CCCC1)[nH+]c2NCCO ZINC000004374979 356326188 /nfs/dbraw/zinc/32/61/88/356326188.db2.gz FAZBIPXQERIWGC-UHFFFAOYSA-N 1 2 276.344 1.122 50 0 CDAALO CCOc1cc(C)ccc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000012420629 356299731 /nfs/dbraw/zinc/29/97/31/356299731.db2.gz AMCOCGVOMAFVOJ-UHFFFAOYSA-N 1 2 298.408 1.330 50 0 CDAALO CN(C)c1[nH+]cccc1CNC(=O)[C@@H]1CCCCO1 ZINC000012589086 356310599 /nfs/dbraw/zinc/31/05/99/356310599.db2.gz XSBGTJVVERCPSA-LBPRGKRZSA-N 1 2 263.341 1.333 50 0 CDAALO Nc1cc(Cl)ccc1OCC[NH+]1CCOCC1 ZINC000014629345 356392819 /nfs/dbraw/zinc/39/28/19/356392819.db2.gz 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AQKGTHPMTOSAEH-UHFFFAOYSA-N 1 2 292.379 1.294 50 0 CDAALO O=C(CSc1[nH+]cc2ccccn21)NC[C@@H]1CCCO1 ZINC000024209772 356654317 /nfs/dbraw/zinc/65/43/17/356654317.db2.gz LDJRYGPHXYEOBB-LBPRGKRZSA-N 1 2 291.376 1.722 50 0 CDAALO CCC(=O)NC[C@H](c1cccs1)[NH+]1CCOCC1 ZINC000025326457 356672926 /nfs/dbraw/zinc/67/29/26/356672926.db2.gz KYGQYMOQVAXVAL-LLVKDONJSA-N 1 2 268.382 1.648 50 0 CDAALO O[C@H](COc1ccc(Cl)cc1)Cn1cc[nH+]c1 ZINC000000236227 356813949 /nfs/dbraw/zinc/81/39/49/356813949.db2.gz SWHUSRDGLBXQJC-NSHDSACASA-N 1 2 252.701 1.976 50 0 CDAALO CCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C ZINC000035993536 356854230 /nfs/dbraw/zinc/85/42/30/356854230.db2.gz FBACONQWDFOSGR-UHFFFAOYSA-N 1 2 298.408 1.330 50 0 CDAALO CNc1ncccc1C[N@H+](CCOC)Cc1cnn(C)c1 ZINC000055384293 357333229 /nfs/dbraw/zinc/33/32/29/357333229.db2.gz KFIRRSZFUVJAEZ-UHFFFAOYSA-N 1 2 289.383 1.505 50 0 CDAALO CNc1ncccc1C[N@@H+](CCOC)Cc1cnn(C)c1 ZINC000055384293 357333234 /nfs/dbraw/zinc/33/32/34/357333234.db2.gz 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/nfs/dbraw/zinc/13/11/38/539131138.db2.gz SMIMUZASJDXGDD-QGZVFWFLSA-N 1 2 299.374 1.723 50 0 CDAALO Cn1cc[nH+]c1CCNC(=O)c1c(O)cccc1F ZINC000121875107 346584312 /nfs/dbraw/zinc/58/43/12/346584312.db2.gz HEJQVKJMSYVBIQ-UHFFFAOYSA-N 1 2 263.272 1.237 50 0 CDAALO Cn1ccc2c1cccc2C(=O)NCCc1c[nH+]c[nH]1 ZINC000085879265 179196402 /nfs/dbraw/zinc/19/64/02/179196402.db2.gz QQOWGSITBBFSRR-UHFFFAOYSA-N 1 2 268.320 1.874 50 0 biogenic CDAALO Cn1ccc2c1cccc2C(=O)NCCc1c[nH]c[nH+]1 ZINC000085879265 179196405 /nfs/dbraw/zinc/19/64/05/179196405.db2.gz QQOWGSITBBFSRR-UHFFFAOYSA-N 1 2 268.320 1.874 50 0 biogenic CDAALO CCC[C@@H](NC(C)=O)C(=O)NCc1c[nH+]c(C)cc1C ZINC000584884266 349342159 /nfs/dbraw/zinc/34/21/59/349342159.db2.gz FBIYBSJULHFVQB-CQSZACIVSA-N 1 2 277.368 1.619 50 0 CDAALO CCc1nc(C[NH+]2CCCCC2)n(C[C@H]2COCCO2)n1 ZINC000584893638 349353698 /nfs/dbraw/zinc/35/36/98/349353698.db2.gz JBTYUBAKMDPIMT-ZDUSSCGKSA-N 1 2 294.399 1.242 50 0 CDAALO C[C@@H]1CN(C(=O)c2cccc3c2CCC3=O)CC[N@@H+]1C ZINC000584894173 349354203 /nfs/dbraw/zinc/35/42/03/349354203.db2.gz NJQWFUGFOCAIOO-LLVKDONJSA-N 1 2 272.348 1.592 50 0 CDAALO C[C@@H]1CN(C(=O)c2cccc3c2CCC3=O)CC[N@H+]1C ZINC000584894173 349354204 /nfs/dbraw/zinc/35/42/04/349354204.db2.gz NJQWFUGFOCAIOO-LLVKDONJSA-N 1 2 272.348 1.592 50 0 CDAALO Cc1[nH+]cnc(NC[C@@H]2CC(=O)N(C3CC3)C2)c1C ZINC000091997970 180302849 /nfs/dbraw/zinc/30/28/49/180302849.db2.gz DMPARYSAAKSYRC-NSHDSACASA-N 1 2 260.341 1.516 50 0 CDAALO CN(C)c1[nH+]cccc1CNC(=O)CCc1ccco1 ZINC000011879369 356281428 /nfs/dbraw/zinc/28/14/28/356281428.db2.gz HEJMDSLDHNFCKN-UHFFFAOYSA-N 1 2 273.336 1.990 50 0 CDAALO C[C@@H](C(=O)NC(=O)NC1CCCC1)[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000014119926 356375746 /nfs/dbraw/zinc/37/57/46/356375746.db2.gz GUYBNGIVIPGRSM-TUAOUCFPSA-N 1 2 297.399 1.253 50 0 CDAALO C[C@@H](C(=O)NC(=O)NC1CCCC1)[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000014119926 356375749 /nfs/dbraw/zinc/37/57/49/356375749.db2.gz GUYBNGIVIPGRSM-TUAOUCFPSA-N 1 2 297.399 1.253 50 0 CDAALO C[C@@H]1C[C@H]([N@H+](C)Cc2ccc3c(c2)OCO3)C(=O)O1 ZINC000032860212 356397816 /nfs/dbraw/zinc/39/78/16/356397816.db2.gz PPMUJXFSSJKPAP-KOLCDFICSA-N 1 2 263.293 1.551 50 0 CDAALO C[C@@H]1C[C@H]([N@@H+](C)Cc2ccc3c(c2)OCO3)C(=O)O1 ZINC000032860212 356397820 /nfs/dbraw/zinc/39/78/20/356397820.db2.gz PPMUJXFSSJKPAP-KOLCDFICSA-N 1 2 263.293 1.551 50 0 CDAALO Cc1ccccc1O[C@H](C)C(=O)N1CC[NH+](C)CC1 ZINC000016602782 356442963 /nfs/dbraw/zinc/44/29/63/356442963.db2.gz HPSVZCQGRMSSTK-CYBMUJFWSA-N 1 2 262.353 1.536 50 0 CDAALO COC(=O)[C@@H]1C[C@H](Oc2cc(C)cc(C)c2C)C[NH2+]1 ZINC000019735819 356498073 /nfs/dbraw/zinc/49/80/73/356498073.db2.gz WCRTWDNKIBQRHU-STQMWFEESA-N 1 2 263.337 1.894 50 0 CDAALO O=C1CS[C@@H](c2ccccc2)N1CC[NH+]1CCOCC1 ZINC000019799355 356505308 /nfs/dbraw/zinc/50/53/08/356505308.db2.gz DFCFNLGQKVQWLI-HNNXBMFYSA-N 1 2 292.404 1.593 50 0 CDAALO CC1=C[C@H](C)C(=O)N(CC[NH+]2CCOCC2)C(C)=C1 ZINC000031716311 363531196 /nfs/dbraw/zinc/53/11/96/363531196.db2.gz ZATKVRIJXYUBSF-ZDUSSCGKSA-N 1 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263.341 1.474 50 0 CDAALO C[NH+]1CCN(S(=O)(=O)c2cccc3ccccc32)CC1 ZINC000035044317 356826452 /nfs/dbraw/zinc/82/64/52/356826452.db2.gz SQNKUIRADNSUJC-UHFFFAOYSA-N 1 2 290.388 1.776 50 0 CDAALO CC(=O)c1cc(Br)c(=O)[nH]c1/C=C/[NH+](C)C ZINC000052508358 357274724 /nfs/dbraw/zinc/27/47/24/357274724.db2.gz IQEVZLDLRUDJPM-SNAWJCMRSA-N 1 2 285.141 1.872 50 0 CDAALO Cn1cc(C(=O)NCC2CCN(c3cccc[nH+]3)CC2)cn1 ZINC000096429366 357471421 /nfs/dbraw/zinc/47/14/21/357471421.db2.gz IWAREBQVAVGXSH-UHFFFAOYSA-N 1 2 299.378 1.462 50 0 CDAALO CCc1c[nH+]c(C)nc1N(C)C[C@@H]1COCCO1 ZINC000065385515 357534535 /nfs/dbraw/zinc/53/45/35/357534535.db2.gz HEZRWWWIYNVBCW-GFCCVEGCSA-N 1 2 251.330 1.199 50 0 CDAALO O=C1[C@@H](Cc2c[nH+]c[nH]2)NC(=S)N1Cc1ccccc1 ZINC000000028958 357656182 /nfs/dbraw/zinc/65/61/82/357656182.db2.gz MDOXSVQSOAQGEG-GFCCVEGCSA-N 1 2 286.360 1.238 50 0 CDAALO O=C1[C@@H](Cc2c[nH]c[nH+]2)NC(=S)N1Cc1ccccc1 ZINC000000028958 357656188 /nfs/dbraw/zinc/65/61/88/357656188.db2.gz MDOXSVQSOAQGEG-GFCCVEGCSA-N 1 2 286.360 1.238 50 0 CDAALO C[C@H](C(=O)N(C)C)[N@H+](C)Cc1cnc(-c2ccccn2)nc1 ZINC000067919745 357636939 /nfs/dbraw/zinc/63/69/39/357636939.db2.gz TYNWZECSHIOYOA-GFCCVEGCSA-N 1 2 299.378 1.447 50 0 CDAALO C[C@H](C(=O)N(C)C)[N@@H+](C)Cc1cnc(-c2ccccn2)nc1 ZINC000067919745 357636944 /nfs/dbraw/zinc/63/69/44/357636944.db2.gz TYNWZECSHIOYOA-GFCCVEGCSA-N 1 2 299.378 1.447 50 0 CDAALO CCOC(=O)CN1CCN(c2[nH+]cccc2C)CC1 ZINC000067921971 357637079 /nfs/dbraw/zinc/63/70/79/357637079.db2.gz ITWHMSAAOQPCRN-UHFFFAOYSA-N 1 2 263.341 1.075 50 0 CDAALO Cc1noc(CN2CC[NH+](Cc3ccc[nH]3)CC2)n1 ZINC000097105422 357968954 /nfs/dbraw/zinc/96/89/54/357968954.db2.gz KMCAXYRDCXDLCS-UHFFFAOYSA-N 1 2 261.329 1.024 50 0 CDAALO CO[C@@H](C(=O)NCCc1c[nH+]cn1C)c1ccccc1 ZINC000097108836 357984229 /nfs/dbraw/zinc/98/42/29/357984229.db2.gz ZKHRUDYPVFRZEG-CQSZACIVSA-N 1 2 273.336 1.467 50 0 CDAALO O=C(N[C@@H]1CC[N@@H+](C2COC2)C1)OCc1ccccc1 ZINC000079387425 358069230 /nfs/dbraw/zinc/06/92/30/358069230.db2.gz JLDGHCCLXOHBQA-CYBMUJFWSA-N 1 2 276.336 1.386 50 0 CDAALO O=C(N[C@@H]1CC[N@H+](C2COC2)C1)OCc1ccccc1 ZINC000079387425 358069235 /nfs/dbraw/zinc/06/92/35/358069235.db2.gz JLDGHCCLXOHBQA-CYBMUJFWSA-N 1 2 276.336 1.386 50 0 CDAALO COc1cc(NC(N)=S)ccc1-n1c[nH+]c(C)c1 ZINC000095080054 358675715 /nfs/dbraw/zinc/67/57/15/358675715.db2.gz DBBHFNSGUAJVTQ-UHFFFAOYSA-N 1 2 262.338 1.845 50 0 CDAALO Cc1n[nH]c(C)c1CCC(=O)N1CCc2[nH]c[nH+]c2C1 ZINC000096137962 358709071 /nfs/dbraw/zinc/70/90/71/358709071.db2.gz XIPLPVHYNLBVGM-UHFFFAOYSA-N 1 2 273.340 1.267 50 0 CDAALO Cc1n[nH]c(C)c1CCC(=O)N1CCc2[nH+]c[nH]c2C1 ZINC000096137962 358709075 /nfs/dbraw/zinc/70/90/75/358709075.db2.gz XIPLPVHYNLBVGM-UHFFFAOYSA-N 1 2 273.340 1.267 50 0 CDAALO CN(C(=O)C[N@H+](C)Cc1cccnc1)C1CCSCC1 ZINC000220263320 359160729 /nfs/dbraw/zinc/16/07/29/359160729.db2.gz MYUHAOXJAXOQPF-UHFFFAOYSA-N 1 2 293.436 1.867 50 0 CDAALO CN(C(=O)C[N@@H+](C)Cc1cccnc1)C1CCSCC1 ZINC000220263320 359160736 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/nfs/dbraw/zinc/03/16/71/171031671.db2.gz MAPIRFMCOAQEHG-UHFFFAOYSA-N 1 2 257.337 1.992 50 0 CDAALO O=C(/C=C/c1ccc(F)cc1)NCC[NH+]1CCOCC1 ZINC000020166694 171041059 /nfs/dbraw/zinc/04/10/59/171041059.db2.gz YJSAWOHVWWXKLE-ZZXKWVIFSA-N 1 2 278.327 1.287 50 0 CDAALO C[NH+]1CCN(C(=O)[C@@]23CC[C@@H](C2)C(C)(C)C3=O)CC1 ZINC000020291636 171134583 /nfs/dbraw/zinc/13/45/83/171134583.db2.gz LXVPELZWNPIMQG-NHYWBVRUSA-N 1 2 264.369 1.156 50 0 CDAALO O=C([O-])c1ccc(C[NH2+]CCC[NH+]2CCOCC2)cc1 ZINC000020477845 171221079 /nfs/dbraw/zinc/22/10/79/171221079.db2.gz FXTYAUIZXZWTAC-UHFFFAOYSA-N 1 2 278.352 1.197 50 0 CDAALO FC(F)(F)c1ccc(NCC[NH+]2CCOCC2)nc1 ZINC000020638721 171268955 /nfs/dbraw/zinc/26/89/55/171268955.db2.gz YBIKNIJAZPOKBK-UHFFFAOYSA-N 1 2 275.274 1.845 50 0 CDAALO Cc1c[nH]c(CN(C)C(=O)c2n[nH]c3ccccc32)[nH+]1 ZINC000020912686 171279030 /nfs/dbraw/zinc/27/90/30/171279030.db2.gz OCVKVKSCQSMZGA-UHFFFAOYSA-N 1 2 269.308 1.867 50 0 CDAALO CCc1ccc(NS(=O)(=O)c2ccc(NN)[nH+]c2)cc1 ZINC000022147427 171357076 /nfs/dbraw/zinc/35/70/76/171357076.db2.gz RVGRLFFFFIFSDG-UHFFFAOYSA-N 1 2 292.364 1.730 50 0 CDAALO Cc1cc(OC[C@@H](O)C[NH+]2CCOCC2)ccc1Cl ZINC000022405251 171387096 /nfs/dbraw/zinc/38/70/96/171387096.db2.gz VLVPAAAHSAUNNB-LBPRGKRZSA-N 1 2 285.771 1.720 50 0 CDAALO O=C(Nc1cccc(C[NH+]2CCOCC2)c1)[C@@H]1CCCO1 ZINC000035670701 172343069 /nfs/dbraw/zinc/34/30/69/172343069.db2.gz AUZKRGHXGMLOSE-HNNXBMFYSA-N 1 2 290.363 1.636 50 0 CDAALO O=C(NC1CC[NH+](C2COC2)CC1)OCc1ccccc1 ZINC000071792078 176263485 /nfs/dbraw/zinc/26/34/85/176263485.db2.gz FMYCLXSCYGRALW-UHFFFAOYSA-N 1 2 290.363 1.776 50 0 CDAALO CCOc1ncccc1C(=O)N1CCn2c[nH+]cc2C1 ZINC000072144335 176324294 /nfs/dbraw/zinc/32/42/94/176324294.db2.gz FGNGIJGUHDXXIT-UHFFFAOYSA-N 1 2 272.308 1.333 50 0 CDAALO COc1cc(O)ccc1-c1[nH+]ccn1[C@@H]1CCCNC1=O ZINC000077287453 177249259 /nfs/dbraw/zinc/24/92/59/177249259.db2.gz DFABEZLNBMEUDP-GFCCVEGCSA-N 1 2 287.319 1.715 50 0 CDAALO CC(C)c1noc([C@H]2CCCN2C(=O)Cn2cc[nH+]c2)n1 ZINC000077343118 177254762 /nfs/dbraw/zinc/25/47/62/177254762.db2.gz OWYUDLKCMKHCEW-LLVKDONJSA-N 1 2 289.339 1.753 50 0 CDAALO CCCc1cc(C(=O)NC[C@@H](CC)[NH+]2CCOCC2)no1 ZINC000077504776 177276322 /nfs/dbraw/zinc/27/63/22/177276322.db2.gz CLOQQJAVVFJSQT-GFCCVEGCSA-N 1 2 295.383 1.468 50 0 CDAALO O=C(NCCc1c[nH+]c[nH]1)[C@H]1Cc2ccccc2S1 ZINC000078723763 177375669 /nfs/dbraw/zinc/37/56/69/177375669.db2.gz SEKVMIMFDUXPGC-CYBMUJFWSA-N 1 2 273.361 1.785 50 0 CDAALO O=C(NCCc1c[nH]c[nH+]1)[C@H]1Cc2ccccc2S1 ZINC000078723763 177375671 /nfs/dbraw/zinc/37/56/71/177375671.db2.gz SEKVMIMFDUXPGC-CYBMUJFWSA-N 1 2 273.361 1.785 50 0 CDAALO C[C@H]1C(=O)N(c2ccccc2)CCN1Cc1c[nH+]cn1C ZINC000216194816 290305858 /nfs/dbraw/zinc/30/58/58/290305858.db2.gz RYGGRBFSFMXKTE-ZDUSSCGKSA-N 1 2 284.363 1.657 50 0 CDAALO C[C@@H]1C[C@H]1N1C[C@@H](Nc2cc[nH+]c(C3CC3)n2)CC1=O ZINC000572453121 294623521 /nfs/dbraw/zinc/62/35/21/294623521.db2.gz IJYGJBWQONQPFP-ADEWGFFLSA-N 1 2 272.352 1.197 50 0 CDAALO Fc1cccnc1N1CC[NH+]([C@@H]2CCOC2)CC1 ZINC000096484302 294771617 /nfs/dbraw/zinc/77/16/17/294771617.db2.gz ANSNYKBCYDURQB-LLVKDONJSA-N 1 2 251.305 1.132 50 0 CDAALO Cc1ccc(N2C[C@@H](C)N(Cc3[nH]cc[nH+]3)CC2=O)cc1 ZINC000091619881 301631073 /nfs/dbraw/zinc/63/10/73/301631073.db2.gz MNWWECDDAXDSFA-CYBMUJFWSA-N 1 2 284.363 1.955 50 0 CDAALO CC(C)c1ccc(N[C@@H](C)C[NH+]2CCOCC2)nn1 ZINC000534672306 328348190 /nfs/dbraw/zinc/34/81/90/328348190.db2.gz ZBZBXDJDRAWDME-LBPRGKRZSA-N 1 2 264.373 1.155 50 0 CDAALO c1cc(-c2nc(C[NH2+][C@H]3CCOC3)no2)cc2c1OCO2 ZINC000534673897 328349065 /nfs/dbraw/zinc/34/90/65/328349065.db2.gz YUBQFOYFQDMDMH-JTQLQIEISA-N 1 2 289.291 1.344 50 0 CDAALO Cc1cccc([C@H]2CC(=O)Nc3[nH+]c(N)nc(N)c32)c1 ZINC000670416036 482927831 /nfs/dbraw/zinc/92/78/31/482927831.db2.gz ANLLCPNXXWTRIK-SECBINFHSA-N 1 2 269.308 1.424 50 0 CDAALO CC[C@@H](NC(=O)C(C)(C)N1CCOCC1)c1[nH]cc(C)[nH+]1 ZINC000670445994 482994202 /nfs/dbraw/zinc/99/42/02/482994202.db2.gz KOFKCRVQHXVKJI-GFCCVEGCSA-N 1 2 294.399 1.396 50 0 CDAALO CC[C@@H](NC(=O)c1cn(C)c(C)cc1=O)c1[nH]cc(C)[nH+]1 ZINC000670455942 483032222 /nfs/dbraw/zinc/03/22/22/483032222.db2.gz AVYCEIDLGNZMLO-GFCCVEGCSA-N 1 2 288.351 1.606 50 0 CDAALO Cc1nnc(SCC(=O)NCCc2[nH]cc[nH+]2)s1 ZINC001506423847 975159320 /nfs/dbraw/zinc/15/93/20/975159320.db2.gz XKISEKFAORILRA-UHFFFAOYSA-N 1 2 283.382 1.021 50 0 CDAALO O=C1CN(Cc2c[nH+]c[nH]2)CCN1CCc1ccccc1 ZINC000097805660 230387252 /nfs/dbraw/zinc/38/72/52/230387252.db2.gz TUJUHSAWSQZQQV-UHFFFAOYSA-N 1 2 284.363 1.297 50 0 CDAALO O=C1CN(Cc2c[nH]c[nH+]2)CCN1CCc1ccccc1 ZINC000097805660 230387253 /nfs/dbraw/zinc/38/72/53/230387253.db2.gz TUJUHSAWSQZQQV-UHFFFAOYSA-N 1 2 284.363 1.297 50 0 CDAALO O=C(NCCc1c[nH+]c[nH]1)c1cnc2c(c1)CCCC2 ZINC000097756466 230387511 /nfs/dbraw/zinc/38/75/11/230387511.db2.gz UZGRIFYNEDRFPP-UHFFFAOYSA-N 1 2 270.336 1.656 50 0 CDAALO O=C(NCCc1c[nH]c[nH+]1)c1cnc2c(c1)CCCC2 ZINC000097756466 230387512 /nfs/dbraw/zinc/38/75/12/230387512.db2.gz UZGRIFYNEDRFPP-UHFFFAOYSA-N 1 2 270.336 1.656 50 0 CDAALO CC[C@H]1C(=O)NCC[N@H+]1Cc1cccc(F)c1N ZINC000623015326 342485134 /nfs/dbraw/zinc/48/51/34/342485134.db2.gz YRFSCVZJJKQGOA-NSHDSACASA-N 1 2 251.305 1.118 50 0 CDAALO CC[C@H]1C(=O)NCC[N@@H+]1Cc1cccc(F)c1N ZINC000623015326 342485135 /nfs/dbraw/zinc/48/51/35/342485135.db2.gz YRFSCVZJJKQGOA-NSHDSACASA-N 1 2 251.305 1.118 50 0 CDAALO COc1cc(C[C@@H](C)[NH2+]N2CCOCC2)ccc1O ZINC000019169816 342089001 /nfs/dbraw/zinc/08/90/01/342089001.db2.gz RAQQSPFTFBNAAU-LLVKDONJSA-N 1 2 266.341 1.169 50 0 CDAALO C[C@H](c1ccncn1)[N@H+](C)CC(=O)NCc1cccs1 ZINC000244708041 361858259 /nfs/dbraw/zinc/85/82/59/361858259.db2.gz KMNFXLHTYMUFSF-LLVKDONJSA-N 1 2 290.392 1.847 50 0 CDAALO C[C@H](c1ccncn1)[N@@H+](C)CC(=O)NCc1cccs1 ZINC000244708041 361858263 /nfs/dbraw/zinc/85/82/63/361858263.db2.gz KMNFXLHTYMUFSF-LLVKDONJSA-N 1 2 290.392 1.847 50 0 CDAALO CCn1nc(C)c(C[N@@H+]2CCC[C@@H]2c2nncn2C)c1C ZINC000093809884 361945186 /nfs/dbraw/zinc/94/51/86/361945186.db2.gz GROXGRPGNYKHLH-CQSZACIVSA-N 1 2 288.399 1.985 50 0 CDAALO CCn1nc(C)c(C[N@H+]2CCC[C@@H]2c2nncn2C)c1C ZINC000093809884 361945191 /nfs/dbraw/zinc/94/51/91/361945191.db2.gz GROXGRPGNYKHLH-CQSZACIVSA-N 1 2 288.399 1.985 50 0 CDAALO CCCC[C@H]([NH2+][C@@H]1CCCS(=O)(=O)CC1)C(=O)OC ZINC000585117691 362046507 /nfs/dbraw/zinc/04/65/07/362046507.db2.gz STVWHJJODJBZBX-NEPJUHHUSA-N 1 2 291.413 1.275 50 0 CDAALO Cc1cn2c([nH+]1)CC[C@H](NC(=O)c1cncnc1C)C2 ZINC000075573000 362095916 /nfs/dbraw/zinc/09/59/16/362095916.db2.gz FTHAEWIJLJKHGW-NSHDSACASA-N 1 2 271.324 1.035 50 0 CDAALO CSCC[C@@H](C(=O)NCCn1cc[nH+]c1)n1cccc1 ZINC000575444051 365725681 /nfs/dbraw/zinc/72/56/81/365725681.db2.gz XKOLLLBXDSCORE-ZDUSSCGKSA-N 1 2 292.408 1.795 50 0 CDAALO Cc1nnc(C[N@@H+](C)[C@@H](C)[C@@H](O)c2ccccc2)o1 ZINC000252494910 362389032 /nfs/dbraw/zinc/38/90/32/362389032.db2.gz OHSQLJLBCSXENJ-IINYFYTJSA-N 1 2 261.325 1.932 50 0 CDAALO Cc1nnc(C[N@H+](C)[C@@H](C)[C@@H](O)c2ccccc2)o1 ZINC000252494910 362389034 /nfs/dbraw/zinc/38/90/34/362389034.db2.gz OHSQLJLBCSXENJ-IINYFYTJSA-N 1 2 261.325 1.932 50 0 CDAALO Cc1[nH+]ccn1-c1ncc(NC(=O)CC(C)C)cn1 ZINC000085470419 179075703 /nfs/dbraw/zinc/07/57/03/179075703.db2.gz IXPJKWQBZSFXMI-UHFFFAOYSA-N 1 2 259.313 1.955 50 0 CDAALO Cc1ccccc1-c1cc(C(=O)N2CC[NH+](C)CC2)[nH]n1 ZINC000085951746 179203444 /nfs/dbraw/zinc/20/34/44/179203444.db2.gz LODNQRKOGPXJRL-UHFFFAOYSA-N 1 2 284.363 1.773 50 0 CDAALO CC[C@@H](Cn1cc[nH+]c1)NC(=O)c1ccn(CC)c(=O)c1 ZINC000584887733 349346511 /nfs/dbraw/zinc/34/65/11/349346511.db2.gz UVZRLXPCUJQRNO-ZDUSSCGKSA-N 1 2 288.351 1.273 50 0 CDAALO Cc1cnccc1CN(C)c1cc(N(C)C)[nH+]cn1 ZINC000065371441 362947507 /nfs/dbraw/zinc/94/75/07/362947507.db2.gz DIAUKVYDVKZHGF-UHFFFAOYSA-N 1 2 257.341 1.882 50 0 CDAALO Cc1cnccc1CN(C)c1cc(N(C)C)nc[nH+]1 ZINC000065371441 362947510 /nfs/dbraw/zinc/94/75/10/362947510.db2.gz DIAUKVYDVKZHGF-UHFFFAOYSA-N 1 2 257.341 1.882 50 0 CDAALO CN1CCN2CC[N@H+](Cc3cc4ccccc4[nH]3)C[C@H]2C1=O ZINC000106267548 186106259 /nfs/dbraw/zinc/10/62/59/186106259.db2.gz NDHAAHMGLHDCAU-INIZCTEOSA-N 1 2 298.390 1.126 50 0 CDAALO CN1CCN2CC[N@@H+](Cc3cc4ccccc4[nH]3)C[C@H]2C1=O ZINC000106267548 186106260 /nfs/dbraw/zinc/10/62/60/186106260.db2.gz NDHAAHMGLHDCAU-INIZCTEOSA-N 1 2 298.390 1.126 50 0 CDAALO Cc1cc(C[N@@H+]2CCN(Cc3nccn3C)[C@@H](C)C2)on1 ZINC000106660211 186130734 /nfs/dbraw/zinc/13/07/34/186130734.db2.gz CUWFFCIRZCHVFW-ZDUSSCGKSA-N 1 2 289.383 1.423 50 0 CDAALO Cc1cc(C[N@H+]2CCN(Cc3nccn3C)[C@@H](C)C2)on1 ZINC000106660211 186130736 /nfs/dbraw/zinc/13/07/36/186130736.db2.gz CUWFFCIRZCHVFW-ZDUSSCGKSA-N 1 2 289.383 1.423 50 0 CDAALO O=C(Cc1ccccc1Cl)NCC[NH+]1CCOCC1 ZINC000013744960 365966787 /nfs/dbraw/zinc/96/67/87/365966787.db2.gz PNVSXTHRXUPHGW-UHFFFAOYSA-N 1 2 282.771 1.331 50 0 CDAALO CCCCNC(=S)NCc1ccc[nH+]c1N(C)C ZINC000036845888 363268836 /nfs/dbraw/zinc/26/88/36/363268836.db2.gz AHPGNGAPRHSKGS-UHFFFAOYSA-N 1 2 266.414 1.912 50 0 CDAALO COc1cc(SC)ccc1C(=O)N1CC[NH+](C)CC1 ZINC000002728335 355979938 /nfs/dbraw/zinc/97/99/38/355979938.db2.gz BBUIFAVGQJIIME-UHFFFAOYSA-N 1 2 280.393 1.805 50 0 CDAALO Cc1cccc(C(=O)N2CC[NH+](CCO)CC2)c1C ZINC000035107013 355965206 /nfs/dbraw/zinc/96/52/06/355965206.db2.gz RTSLVQDZOWYONY-UHFFFAOYSA-N 1 2 262.353 1.054 50 0 CDAALO C[C@@H]([NH2+]CC1OCCO1)c1cn(-c2ccccc2)nn1 ZINC000097374679 356095607 /nfs/dbraw/zinc/09/56/07/356095607.db2.gz JTBZUPLLHOPUGQ-LLVKDONJSA-N 1 2 274.324 1.291 50 0 CDAALO O=C(NCCCn1cc[nH+]c1)c1[nH]ncc1Cl ZINC000032611215 356312673 /nfs/dbraw/zinc/31/26/73/356312673.db2.gz KXOZILLVPUXDJD-UHFFFAOYSA-N 1 2 253.693 1.080 50 0 CDAALO O=C(NCCCn1cc[nH+]c1)c1n[nH]cc1Cl ZINC000032611215 356312675 /nfs/dbraw/zinc/31/26/75/356312675.db2.gz KXOZILLVPUXDJD-UHFFFAOYSA-N 1 2 253.693 1.080 50 0 CDAALO NC(=O)CSc1[nH+][nH]cc2c3cc(F)ccc3nc1-2 ZINC000032752883 356358686 /nfs/dbraw/zinc/35/86/86/356358686.db2.gz HXRLJFRMSWELQM-UHFFFAOYSA-N 1 2 276.296 1.828 50 0 CDAALO C[N@H+](Cc1ccc2ccccc2c1)Cc1nc(N)nc(N)n1 ZINC000032751468 356358958 /nfs/dbraw/zinc/35/89/58/356358958.db2.gz PNXPPMPSHSHRAZ-UHFFFAOYSA-N 1 2 294.362 1.821 50 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IJFDNXLTJVGYNV-JHJVBQTASA-N 1 2 294.370 1.940 50 0 CDAALO O=C(Cc1ccc(F)cc1)NCCOCCn1cc[nH+]c1 ZINC000575619207 372022044 /nfs/dbraw/zinc/02/20/44/372022044.db2.gz IOLMWZHZTIZYKV-UHFFFAOYSA-N 1 2 291.326 1.398 50 0 CDAALO CCOCC(=O)NC[C@H](c1ccoc1)[NH+]1CCSCC1 ZINC000244969116 189915522 /nfs/dbraw/zinc/91/55/22/189915522.db2.gz GYXIQBVHTZVWFI-CYBMUJFWSA-N 1 2 298.408 1.522 50 0 CDAALO COc1ccccc1C(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000012998017 374007226 /nfs/dbraw/zinc/00/72/26/374007226.db2.gz FYAIQHCARUZXES-UHFFFAOYSA-N 1 2 292.379 1.536 50 0 CDAALO COC(=O)c1coc([C@H](CO)[NH2+]Cc2ccccc2)n1 ZINC000078931403 374361806 /nfs/dbraw/zinc/36/18/06/374361806.db2.gz KNYKHGJRTHBJBL-NSHDSACASA-N 1 2 276.292 1.284 50 0 biogenic,in-vitro CDAALO CC(=O)NCC1CCN(c2cc[nH+]cc2F)CC1 ZINC000096136323 375060396 /nfs/dbraw/zinc/06/03/96/375060396.db2.gz JBKKXKAHGBUSGJ-UHFFFAOYSA-N 1 2 251.305 1.573 50 0 CDAALO COc1ccc(F)cc1C(=O)N[C@H]1CCc2[nH+]ccn2C1 ZINC000097197721 375153365 /nfs/dbraw/zinc/15/33/65/375153365.db2.gz CXTAVQBAXJXTPO-NSHDSACASA-N 1 2 289.310 1.776 50 0 CDAALO C[C@@H](Nc1[nH+]cnc2c1cnn2CCO)c1ccccn1 ZINC000097199842 375154516 /nfs/dbraw/zinc/15/45/16/375154516.db2.gz MBCHESFKJAWDLU-SNVBAGLBSA-N 1 2 284.323 1.387 50 0 CDAALO Cn1cc[nH+]c1[C@H](NC(=O)c1cncc(O)c1)C1CC1 ZINC000341720782 375822481 /nfs/dbraw/zinc/82/24/81/375822481.db2.gz QCOGLFDSRKXHHH-GFCCVEGCSA-N 1 2 272.308 1.402 50 0 CDAALO CCC1(CC)C[N@H+](CC(OC)OC)CC[S@]1=O ZINC000189221373 377187245 /nfs/dbraw/zinc/18/72/45/377187245.db2.gz PKKVDAFSDPXVSD-QGZVFWFLSA-N 1 2 263.403 1.228 50 0 CDAALO CCC1(CC)C[N@@H+](CC(OC)OC)CC[S@]1=O ZINC000189221373 377187253 /nfs/dbraw/zinc/18/72/53/377187253.db2.gz PKKVDAFSDPXVSD-QGZVFWFLSA-N 1 2 263.403 1.228 50 0 CDAALO COCCN1CCC[N@H+](Cc2cnn(C(C)C)c2)CC1=O ZINC000191699488 533344206 /nfs/dbraw/zinc/34/42/06/533344206.db2.gz NYMACDKEFXIUBU-UHFFFAOYSA-N 1 2 294.399 1.145 50 0 CDAALO COCCN1CCC[N@@H+](Cc2cnn(C(C)C)c2)CC1=O ZINC000191699488 533344213 /nfs/dbraw/zinc/34/42/13/533344213.db2.gz NYMACDKEFXIUBU-UHFFFAOYSA-N 1 2 294.399 1.145 50 0 CDAALO C[C@@H](C(=O)N[C@H]1CCCC[C@H]1C)[N@H+](C)Cc1cnn(C)c1 ZINC000241231143 131080031 /nfs/dbraw/zinc/08/00/31/131080031.db2.gz KSMAFEPIKQRIPT-IPYPFGDCSA-N 1 2 292.427 1.935 50 0 CDAALO C[C@@H](C(=O)N[C@H]1CCCC[C@H]1C)[N@@H+](C)Cc1cnn(C)c1 ZINC000241231143 131080033 /nfs/dbraw/zinc/08/00/33/131080033.db2.gz KSMAFEPIKQRIPT-IPYPFGDCSA-N 1 2 292.427 1.935 50 0 CDAALO Cc1noc(C)c1C[NH+]1CC(O)(c2ccccc2)C1 ZINC000285892756 392930611 /nfs/dbraw/zinc/93/06/11/392930611.db2.gz ZJMZFZPBZZVBSP-UHFFFAOYSA-N 1 2 258.321 1.995 50 0 CDAALO OCCNc1[nH+]cnc2c1cnn2Cc1ccccc1 ZINC000005348161 170088183 /nfs/dbraw/zinc/08/81/83/170088183.db2.gz ZYZTVHAASLMMOP-UHFFFAOYSA-N 1 2 269.308 1.279 50 0 CDAALO COc1cccc(C[N@H+](C)[C@H](C)C(N)=O)c1OC ZINC000007293375 170276389 /nfs/dbraw/zinc/27/63/89/170276389.db2.gz TXYOZMURJJMTGD-SECBINFHSA-N 1 2 252.314 1.009 50 0 CDAALO COc1cccc(C[N@@H+](C)[C@H](C)C(N)=O)c1OC ZINC000007293375 170276391 /nfs/dbraw/zinc/27/63/91/170276391.db2.gz TXYOZMURJJMTGD-SECBINFHSA-N 1 2 252.314 1.009 50 0 CDAALO COc1cccc2[nH]c(C(=O)NCCc3c[nH+]c[nH]3)cc21 ZINC000009060277 170362658 /nfs/dbraw/zinc/36/26/58/170362658.db2.gz STPBYTAAIKIIAX-UHFFFAOYSA-N 1 2 284.319 1.872 50 0 CDAALO COc1cccc2[nH]c(C(=O)NCCc3c[nH]c[nH+]3)cc21 ZINC000009060277 170362659 /nfs/dbraw/zinc/36/26/59/170362659.db2.gz STPBYTAAIKIIAX-UHFFFAOYSA-N 1 2 284.319 1.872 50 0 CDAALO Cc1cccc(NC(=O)C[N@@H+]2CCCC[C@@H]2C(N)=O)c1 ZINC000009256238 170368967 /nfs/dbraw/zinc/36/89/67/170368967.db2.gz RPQAWGAAYYWOKN-CYBMUJFWSA-N 1 2 275.352 1.273 50 0 CDAALO Cc1cccc(NC(=O)C[N@H+]2CCCC[C@@H]2C(N)=O)c1 ZINC000009256238 170368968 /nfs/dbraw/zinc/36/89/68/170368968.db2.gz RPQAWGAAYYWOKN-CYBMUJFWSA-N 1 2 275.352 1.273 50 0 CDAALO Cc1ccc2c(C[NH+]3CCOCC3)cc(=O)oc2c1 ZINC000020394211 171180821 /nfs/dbraw/zinc/18/08/21/171180821.db2.gz OVKLGLWMXNGLOV-UHFFFAOYSA-N 1 2 259.305 1.934 50 0 biogenic CDAALO O=c1cc(C[NH+]2CCOCC2)c2cc(O)ccc2o1 ZINC000020442618 171205864 /nfs/dbraw/zinc/20/58/64/171205864.db2.gz GFLPJSNXLYKTCQ-UHFFFAOYSA-N 1 2 261.277 1.331 50 0 biogenic CDAALO NS(=O)(=O)c1ccc(-n2cc[nH+]c2[C@H]2CCOC2)cc1 ZINC000071745831 176258068 /nfs/dbraw/zinc/25/80/68/176258068.db2.gz ZOBJHQKCTZIDOU-JTQLQIEISA-N 1 2 293.348 1.024 50 0 CDAALO COc1cc(O)ccc1-c1[nH+]ccn1[C@H]1CCCNC1=O ZINC000077287454 177249148 /nfs/dbraw/zinc/24/91/48/177249148.db2.gz DFABEZLNBMEUDP-LBPRGKRZSA-N 1 2 287.319 1.715 50 0 CDAALO CCOC(=O)c1ccccc1NC(=O)Cn1cc[nH+]c1 ZINC000010809342 326829619 /nfs/dbraw/zinc/82/96/19/326829619.db2.gz KWMHSSNOIJFGDA-UHFFFAOYSA-N 1 2 273.292 1.699 50 0 CDAALO CCN(CCOC)c1nnc([C@H]([NH3+])c2ccccc2)o1 ZINC001772709156 1159443439 /nfs/dbraw/zinc/44/34/39/1159443439.db2.gz IDDTVQYXGWNHMA-GFCCVEGCSA-N 1 2 276.340 1.590 50 0 CDAALO Cc1cc2n(n1)CC[N@H+](C[C@H]1Cc3c(nc(C)nc3C)O1)C2 ZINC000670450061 483011825 /nfs/dbraw/zinc/01/18/25/483011825.db2.gz DCHZKAQAXBMAGL-CQSZACIVSA-N 1 2 299.378 1.418 50 0 CDAALO Cc1cc2n(n1)CC[N@@H+](C[C@H]1Cc3c(nc(C)nc3C)O1)C2 ZINC000670450061 483011829 /nfs/dbraw/zinc/01/18/29/483011829.db2.gz DCHZKAQAXBMAGL-CQSZACIVSA-N 1 2 299.378 1.418 50 0 CDAALO COc1ccccc1CNc1nnc(C[NH+](C)C)o1 ZINC001704327374 1177689209 /nfs/dbraw/zinc/68/92/09/1177689209.db2.gz CAZVTKSKEDLFPT-UHFFFAOYSA-N 1 2 262.313 1.752 50 0 CDAALO O=C1C[C@H]([NH2+]Cc2c[nH]cn2)CN1C1Cc2ccccc2C1 ZINC000012196537 750844760 /nfs/dbraw/zinc/84/47/60/750844760.db2.gz WQYXTPJCDNZXCL-AWEZNQCLSA-N 1 2 296.374 1.268 50 0 CDAALO Fc1ccc(OCCOCC[NH+]2CCOCC2)cc1 ZINC000023283623 750861878 /nfs/dbraw/zinc/86/18/78/750861878.db2.gz KODQUWHLBBVQDS-UHFFFAOYSA-N 1 2 269.316 1.553 50 0 CDAALO CCc1nccn1CCc1ncnn1-c1cc[nH+]cc1 ZINC000823557421 925711192 /nfs/dbraw/zinc/71/11/92/925711192.db2.gz QGGZNTUCAFZRLT-UHFFFAOYSA-N 1 2 268.324 1.664 50 0 CDAALO Cc1nc(C2(Cn3cc[nH+]c3)CC2)n(CC(C)(C)O)n1 ZINC000825292066 925863248 /nfs/dbraw/zinc/86/32/48/925863248.db2.gz NVMYMGPSMUERMH-UHFFFAOYSA-N 1 2 275.356 1.286 50 0 CDAALO Cc1ncnc(N2CCN(c3cccc[nH+]3)CC2)c1C ZINC000670779722 937178516 /nfs/dbraw/zinc/17/85/16/937178516.db2.gz VLILBOOBVHKNCT-UHFFFAOYSA-N 1 2 269.352 1.815 50 0 CDAALO Cn1ccc(CSc2[nH+]cnc3c2cnn3C)n1 ZINC000240786076 361749770 /nfs/dbraw/zinc/74/97/70/361749770.db2.gz IABUQHXUGITLLE-UHFFFAOYSA-N 1 2 260.326 1.389 50 0 CDAALO Cc1[nH+]cc(-c2nc(N)ncc2F)n1C1CCOCC1 ZINC000083329822 178381066 /nfs/dbraw/zinc/38/10/66/178381066.db2.gz UQCMOBQFQMVHTA-UHFFFAOYSA-N 1 2 277.303 1.721 50 0 CDAALO CCc1nnc([C@H]2C[N@@H+]([C@H]3C=CCCC3)CCO2)[nH]1 ZINC000095402421 342139122 /nfs/dbraw/zinc/13/91/22/342139122.db2.gz SYMPBAXSKPDJBF-NWDGAFQWSA-N 1 2 262.357 1.849 50 0 CDAALO CCc1nnc([C@H]2C[N@H+]([C@H]3C=CCCC3)CCO2)[nH]1 ZINC000095402421 342139123 /nfs/dbraw/zinc/13/91/23/342139123.db2.gz SYMPBAXSKPDJBF-NWDGAFQWSA-N 1 2 262.357 1.849 50 0 CDAALO CC(C)c1cc(C[N@H+](C)CC(=O)N2CCOCC2)on1 ZINC000244723855 361859932 /nfs/dbraw/zinc/85/99/32/361859932.db2.gz MISRSHLISSPYCE-UHFFFAOYSA-N 1 2 281.356 1.089 50 0 CDAALO CC(C)c1cc(C[N@@H+](C)CC(=O)N2CCOCC2)on1 ZINC000244723855 361859935 /nfs/dbraw/zinc/85/99/35/361859935.db2.gz MISRSHLISSPYCE-UHFFFAOYSA-N 1 2 281.356 1.089 50 0 CDAALO Cc1cc(C)n([C@H](C)C(=O)NCCCc2[nH]cc[nH+]2)n1 ZINC000244763851 361861909 /nfs/dbraw/zinc/86/19/09/361861909.db2.gz OWNUYJPHDYKBMO-GFCCVEGCSA-N 1 2 275.356 1.533 50 0 CDAALO CCC1(CC)[C@H](NC(=O)Cn2cc[nH+]c2)[C@@H](C)[C@@H]1OC ZINC000092769684 361972916 /nfs/dbraw/zinc/97/29/16/361972916.db2.gz FEEMKSHXMUKGFH-BNOWGMLFSA-N 1 2 279.384 1.839 50 0 CDAALO C[NH+](C)CCn1c(=O)c2ccc(Cl)cc2[nH]c1=S ZINC000020645206 342302169 /nfs/dbraw/zinc/30/21/69/342302169.db2.gz RKKQZCSVRCYPJT-UHFFFAOYSA-N 1 2 283.784 1.900 50 0 CDAALO CCn1nccc1S(=O)(=O)N1CCc2c[nH+]ccc21 ZINC000274555049 365708954 /nfs/dbraw/zinc/70/89/54/365708954.db2.gz HXIXVLAQAVNDFQ-UHFFFAOYSA-N 1 2 278.337 1.049 50 0 CDAALO CC1CCN(c2nc3c(cnn3C)c(NCCO)[nH+]2)CC1 ZINC000007449807 136394931 /nfs/dbraw/zinc/39/49/31/136394931.db2.gz JCHWFEJQTNXXQA-UHFFFAOYSA-N 1 2 290.371 1.004 50 0 CDAALO O=C1CCC(O)=C1C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000226757489 136387234 /nfs/dbraw/zinc/38/72/34/136387234.db2.gz DMBIGAKCGDJNFJ-UHFFFAOYSA-N 1 2 290.338 1.496 50 0 CDAALO CCO[C@H]1C[C@](CO)([NH2+]Cc2noc(C)n2)C1(C)C ZINC000190012703 362347502 /nfs/dbraw/zinc/34/75/02/362347502.db2.gz TVIOOJCNADAHNS-GXFFZTMASA-N 1 2 269.345 1.034 50 0 CDAALO CCCN(CCO)c1cc(N2CCC[C@H](C)C2)[nH+]cn1 ZINC000292463207 362472929 /nfs/dbraw/zinc/47/29/29/362472929.db2.gz KBDIEGBSSCSYRH-ZDUSSCGKSA-N 1 2 278.400 1.922 50 0 CDAALO CCCN(CCO)c1cc(N2CCC[C@H](C)C2)nc[nH+]1 ZINC000292463207 362472936 /nfs/dbraw/zinc/47/29/36/362472936.db2.gz KBDIEGBSSCSYRH-ZDUSSCGKSA-N 1 2 278.400 1.922 50 0 CDAALO Cc1ncc(C[N@@H+](C)Cc2ccnc(N(C)C)n2)s1 ZINC000097080453 185523393 /nfs/dbraw/zinc/52/33/93/185523393.db2.gz CQMHSDFEZPKKDE-UHFFFAOYSA-N 1 2 277.397 1.940 50 0 CDAALO Cc1ncc(C[N@H+](C)Cc2ccnc(N(C)C)n2)s1 ZINC000097080453 185523394 /nfs/dbraw/zinc/52/33/94/185523394.db2.gz CQMHSDFEZPKKDE-UHFFFAOYSA-N 1 2 277.397 1.940 50 0 CDAALO O=C(Nc1cnc(-n2cc[nH+]c2)nc1)c1ccncc1 ZINC000085555551 179093138 /nfs/dbraw/zinc/09/31/38/179093138.db2.gz ZFYHDVMJLLJCFX-UHFFFAOYSA-N 1 2 266.264 1.310 50 0 CDAALO CCCc1nc(C)c(C(=O)N2CC[NH+](C)CC2)s1 ZINC000042791784 348737330 /nfs/dbraw/zinc/73/73/30/348737330.db2.gz VFGRUAFAEZBIDV-UHFFFAOYSA-N 1 2 267.398 1.792 50 0 CDAALO CC[C@@H](Cn1cc[nH+]c1)NC(=O)COCc1ccccc1 ZINC000584893395 349353458 /nfs/dbraw/zinc/35/34/58/349353458.db2.gz UTPGYPVQUIDVGX-HNNXBMFYSA-N 1 2 287.363 1.995 50 0 CDAALO CC(=O)NCC1CCN(C(=O)CCCn2cc[nH+]c2)CC1 ZINC000091475689 180166012 /nfs/dbraw/zinc/16/60/12/180166012.db2.gz RAQFDPICFALDQI-UHFFFAOYSA-N 1 2 292.383 1.038 50 0 CDAALO Cc1nc(Cn2cc[nH+]c2)n(Cc2ccc3c(c2)OCO3)n1 ZINC000091548527 180188197 /nfs/dbraw/zinc/18/81/97/180188197.db2.gz AIUPIZXNLMFIBW-UHFFFAOYSA-N 1 2 297.318 1.608 50 0 CDAALO COCC[C@]1(CO)CCC[N@H+](Cc2nnc(C3CC3)o2)C1 ZINC000091808661 180260526 /nfs/dbraw/zinc/26/05/26/180260526.db2.gz SFVNJPFQGOJSRJ-OAHLLOKOSA-N 1 2 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ZINC000194515883 392777259 /nfs/dbraw/zinc/77/72/59/392777259.db2.gz KCMYIITYBJUCTR-UHFFFAOYSA-N 1 2 297.409 1.866 50 0 CDAALO O=S(=O)(CCNc1cccc[nH+]1)NCC1CCC1 ZINC000195575264 393304954 /nfs/dbraw/zinc/30/49/54/393304954.db2.gz LHGULCVCIWVCGA-UHFFFAOYSA-N 1 2 269.370 1.213 50 0 CDAALO Cc1ccc(N2C(=[NH2+])S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000009397294 292126675 /nfs/dbraw/zinc/12/66/75/292126675.db2.gz OBLPJHHVXRIKAJ-GHMZBOCLSA-N 1 2 282.390 1.649 50 0 CDAALO Cc1nnc(SCc2cn3cc(Cl)ccc3[nH+]2)n1N ZINC000004864587 170032868 /nfs/dbraw/zinc/03/28/68/170032868.db2.gz PLRRCOQWHNLPMS-UHFFFAOYSA-N 1 2 294.771 1.894 50 0 CDAALO CCNC(=O)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000013324845 170544076 /nfs/dbraw/zinc/54/40/76/170544076.db2.gz GZLDUKUHIRIOAT-UHFFFAOYSA-N 1 2 263.341 1.660 50 0 CDAALO Cc1nc(CC[N@H+]2CCC[C@H]2c2nc(N)n(C)n2)cs1 ZINC000284435087 196054448 /nfs/dbraw/zinc/05/44/48/196054448.db2.gz YUTAVYWPPVADJW-NSHDSACASA-N 1 2 292.412 1.542 50 0 CDAALO Cc1nc(CC[N@@H+]2CCC[C@H]2c2nc(N)n(C)n2)cs1 ZINC000284435087 196054450 /nfs/dbraw/zinc/05/44/50/196054450.db2.gz YUTAVYWPPVADJW-NSHDSACASA-N 1 2 292.412 1.542 50 0 CDAALO CC(C)c1nc(C[NH+]2C[C@@H](C)O[C@H](C)C2)cc(=O)[nH]1 ZINC000020445047 171206388 /nfs/dbraw/zinc/20/63/88/171206388.db2.gz WXXVPPOBKXRDER-GHMZBOCLSA-N 1 2 265.357 1.503 50 0 CDAALO Cc1ccc(NC(=O)C(=S)N2CC[NH+](C)CC2)cc1 ZINC000020482350 171223260 /nfs/dbraw/zinc/22/32/60/171223260.db2.gz HGAQODBOSVIBPQ-UHFFFAOYSA-N 1 2 277.393 1.508 50 0 CDAALO O=c1c2ccccc2nnn1CCCn1cc[nH+]c1 ZINC000020745549 171271722 /nfs/dbraw/zinc/27/17/22/171271722.db2.gz IIQWKMWSBWBVNV-UHFFFAOYSA-N 1 2 255.281 1.078 50 0 CDAALO Fc1ccc(CNC(=S)NCC[NH+]2CCOCC2)cc1 ZINC000021548804 171316906 /nfs/dbraw/zinc/31/69/06/171316906.db2.gz PDLBEPYRHAADSQ-UHFFFAOYSA-N 1 2 297.399 1.122 50 0 CDAALO O=C(c1cn[nH]n1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000072144988 176324927 /nfs/dbraw/zinc/32/49/27/176324927.db2.gz IKTDTJVFPSEZEJ-QPJJXVBHSA-N 1 2 297.362 1.276 50 0 CDAALO Cc1nc2c3c4c(sc3ncn2n1)C[N@H+](C)CC4 ZINC000020566137 279120301 /nfs/dbraw/zinc/12/03/01/279120301.db2.gz KJBKMMBERAXALU-UHFFFAOYSA-N 1 2 259.338 1.635 50 0 CDAALO Cc1nc2c3c4c(sc3ncn2n1)C[N@@H+](C)CC4 ZINC000020566137 279120304 /nfs/dbraw/zinc/12/03/04/279120304.db2.gz KJBKMMBERAXALU-UHFFFAOYSA-N 1 2 259.338 1.635 50 0 CDAALO O=C1N(C[NH+]2CCCC2)c2ccccc2C12OCCCO2 ZINC000005070067 280276069 /nfs/dbraw/zinc/27/60/69/280276069.db2.gz ZBCPKYFCNCLOGE-UHFFFAOYSA-N 1 2 288.347 1.676 50 0 CDAALO Cc1c[nH+]c(C)nc1N1CC[C@@H]2OCc3cnnn3[C@H]2C1 ZINC000299759231 292889203 /nfs/dbraw/zinc/88/92/03/292889203.db2.gz CRCLPZPOLJRDIZ-STQMWFEESA-N 1 2 286.339 1.035 50 0 CDAALO CC(C)n1cc[nH+]c1CNC(=O)c1n[nH]c2c1CCCC2 ZINC000534642213 328328812 /nfs/dbraw/zinc/32/88/12/328328812.db2.gz QFUVQIGWLBXOME-UHFFFAOYSA-N 1 2 287.367 1.996 50 0 CDAALO Cn1nc(C(F)(F)F)cc1C(=O)NCCc1[nH]cc[nH+]1 ZINC000534634801 328333285 /nfs/dbraw/zinc/33/32/85/328333285.db2.gz RHOSBZURJJXRNX-UHFFFAOYSA-N 1 2 287.245 1.135 50 0 CDAALO Cc1c[nH]c([C@H](C)NS(=O)(=O)c2c(C)nn(C)c2C)[nH+]1 ZINC000534653724 328338569 /nfs/dbraw/zinc/33/85/69/328338569.db2.gz GPIDHTWNBLMHEK-VIFPVBQESA-N 1 2 297.384 1.108 50 0 CDAALO COc1cc[nH+]c(CN(C)Cc2cn(C)nc2C)c1OC ZINC000670456416 483034622 /nfs/dbraw/zinc/03/46/22/483034622.db2.gz LJTCOVISDIPSHG-UHFFFAOYSA-N 1 2 290.367 1.773 50 0 CDAALO Cc1ccc(-c2ccnc(N3CCCNC(=O)C3)n2)c(C)[nH+]1 ZINC000670460733 483046122 /nfs/dbraw/zinc/04/61/22/483046122.db2.gz YNPIHNIFIZIAJD-UHFFFAOYSA-N 1 2 297.362 1.482 50 0 CDAALO CCc1nnnn1Cc1[nH+]ccn1CC(F)(F)F ZINC000083834440 483201872 /nfs/dbraw/zinc/20/18/72/483201872.db2.gz XEFCPWRPDHJKNR-UHFFFAOYSA-N 1 2 260.223 1.043 50 0 CDAALO Cc1cc(C(=O)N[C@@H]2CCCc3[nH+]c[nH]c32)ns1 ZINC000888101033 617764183 /nfs/dbraw/zinc/76/41/83/617764183.db2.gz PYSNBAOJPQZDDL-SECBINFHSA-N 1 2 262.338 1.982 50 0 CDAALO C[NH+](C)Cc1nnc(NC[C@@H]2COc3ccccc3O2)o1 ZINC001772705867 1159440634 /nfs/dbraw/zinc/44/06/34/1159440634.db2.gz SNHVNIIQFNHIEI-SNVBAGLBSA-N 1 2 290.323 1.383 50 0 CDAALO Cc1[nH+]c[nH]c1CN(CCO)C(=O)[C@H]1CCc2ccccc21 ZINC001704330476 1177691071 /nfs/dbraw/zinc/69/10/71/1177691071.db2.gz DIOZMBBUBSKXSG-HNNXBMFYSA-N 1 2 299.374 1.769 50 0 CDAALO CN1C[C@]2(CC[N@H+](Cc3ccccc3C#N)C2)OC1=O ZINC000072163026 754341313 /nfs/dbraw/zinc/34/13/13/754341313.db2.gz HKHKGUSYWJCBPV-HNNXBMFYSA-N 1 2 271.320 1.585 50 0 CDAALO CN1C[C@]2(CC[N@@H+](Cc3ccccc3C#N)C2)OC1=O ZINC000072163026 754341318 /nfs/dbraw/zinc/34/13/18/754341318.db2.gz HKHKGUSYWJCBPV-HNNXBMFYSA-N 1 2 271.320 1.585 50 0 CDAALO CC(C)(C)n1nnnc1C[NH2+]C1(c2ccncc2)CCC1 ZINC000585116191 930967416 /nfs/dbraw/zinc/96/74/16/930967416.db2.gz KLXHGHMFILRGSZ-UHFFFAOYSA-N 1 2 286.383 1.992 50 0 CDAALO CC(C)(CNC(=O)CCc1ccncc1)n1cc[nH+]c1 ZINC000585131440 931024553 /nfs/dbraw/zinc/02/45/53/931024553.db2.gz VYQPQYRPRCDONB-UHFFFAOYSA-N 1 2 272.352 1.762 50 0 CDAALO O=C(Cn1cc[nH+]c1)N[C@@H](Cc1ccccc1)[C@H]1C[C@H](O)C1 ZINC000243893378 937583291 /nfs/dbraw/zinc/58/32/91/937583291.db2.gz AQRQTLOTPGDQMQ-JYJNAYRXSA-N 1 2 299.374 1.382 50 0 CDAALO COc1ccc2nc(C[NH2+][C@H](C)CS(C)(=O)=O)[nH]c2c1 ZINC000584903868 341993968 /nfs/dbraw/zinc/99/39/68/341993968.db2.gz NWEOFILGEGTEAP-SECBINFHSA-N 1 2 297.380 1.094 50 0 CDAALO C[C@@H](c1ccccn1)[NH+]1CCN(Cc2ncnn2C)CC1 ZINC000097378391 342003168 /nfs/dbraw/zinc/00/31/68/342003168.db2.gz XCDGOFHLOQBMMA-ZDUSSCGKSA-N 1 2 286.383 1.089 50 0 CDAALO CC[C@H](NC(=O)c1cnn2ccc(C)nc12)c1[nH]cc[nH+]1 ZINC000095945625 185038312 /nfs/dbraw/zinc/03/83/12/185038312.db2.gz MQJJPHUMZPUQGQ-NSHDSACASA-N 1 2 284.323 1.642 50 0 CDAALO C[N@@H+]1CCO[C@@H](C(=O)Nc2ccc(Cl)cc2O)C1 ZINC000095974001 185050166 /nfs/dbraw/zinc/05/01/66/185050166.db2.gz FMHXLLZQLKQYMS-LLVKDONJSA-N 1 2 270.716 1.315 50 0 CDAALO C[N@H+]1CCO[C@@H](C(=O)Nc2ccc(Cl)cc2O)C1 ZINC000095974001 185050167 /nfs/dbraw/zinc/05/01/67/185050167.db2.gz FMHXLLZQLKQYMS-LLVKDONJSA-N 1 2 270.716 1.315 50 0 CDAALO Cc1cc(NC(=O)N[C@@H]2CCc3n[nH]cc3C2)cc[nH+]1 ZINC000095981945 185054029 /nfs/dbraw/zinc/05/40/29/185054029.db2.gz SAFLJNJBFUQLAI-LLVKDONJSA-N 1 2 271.324 1.792 50 0 CDAALO COCc1nnc(NC(=O)C[NH+]2CCCCCCC2)s1 ZINC000244678867 361857218 /nfs/dbraw/zinc/85/72/18/361857218.db2.gz ILONHQLAMHKXBZ-UHFFFAOYSA-N 1 2 298.412 1.889 50 0 CDAALO CCOc1ccc(C[NH2+]Cc2nc(N(C)C)n[nH]2)cc1F ZINC000585136256 342215925 /nfs/dbraw/zinc/21/59/25/342215925.db2.gz YEEBZNHQZVDPGX-UHFFFAOYSA-N 1 2 293.346 1.698 50 0 CDAALO CCn1c2ccccc2[nH+]c1NCc1nccn1C ZINC000584908598 539102156 /nfs/dbraw/zinc/10/21/56/539102156.db2.gz OTWJBHMDXLNCAD-UHFFFAOYSA-N 1 2 255.325 1.824 50 0 CDAALO Cc1cc(C(=O)N[C@H]2CCn3c[nH+]cc3C2)ns1 ZINC000585122544 362051848 /nfs/dbraw/zinc/05/18/48/362051848.db2.gz XLKLUTJAPATJGZ-VIFPVBQESA-N 1 2 262.338 1.393 50 0 CDAALO COC[C@H](O)C[N@@H+]1CCC[C@H]1c1noc(C(C)C)n1 ZINC000126474986 187242253 /nfs/dbraw/zinc/24/22/53/187242253.db2.gz QSLIWBVBVGAGTG-MNOVXSKESA-N 1 2 269.345 1.337 50 0 CDAALO COC[C@H](O)C[N@H+]1CCC[C@H]1c1noc(C(C)C)n1 ZINC000126474986 187242255 /nfs/dbraw/zinc/24/22/55/187242255.db2.gz QSLIWBVBVGAGTG-MNOVXSKESA-N 1 2 269.345 1.337 50 0 CDAALO O=C(C1CCCC1)N1CC[NH+](C[C@@H](O)c2ccco2)CC1 ZINC000085436727 179062761 /nfs/dbraw/zinc/06/27/61/179062761.db2.gz WQIIXEVKECRYAH-CQSZACIVSA-N 1 2 292.379 1.647 50 0 CDAALO Cc1[nH]c2c([nH+]1)CCN(C(=O)c1cc(Cl)cn1C)C2 ZINC000584890424 349349452 /nfs/dbraw/zinc/34/94/52/349349452.db2.gz DPAXGSDPHWJMFC-UHFFFAOYSA-N 1 2 278.743 1.909 50 0 CDAALO Cc1[nH]c2c([nH+]1)CN(C(=O)c1cc(Cl)cn1C)CC2 ZINC000584890424 349349456 /nfs/dbraw/zinc/34/94/56/349349456.db2.gz DPAXGSDPHWJMFC-UHFFFAOYSA-N 1 2 278.743 1.909 50 0 CDAALO C[N@H+](CC(=O)N1CC(C)(C)[C@@](C)(O)C1)Cc1ccncc1 ZINC000091303885 180130680 /nfs/dbraw/zinc/13/06/80/180130680.db2.gz OCYHXLPEUJISKX-INIZCTEOSA-N 1 2 291.395 1.133 50 0 CDAALO C[N@@H+](CC(=O)N1CC(C)(C)[C@@](C)(O)C1)Cc1ccncc1 ZINC000091303885 180130683 /nfs/dbraw/zinc/13/06/83/180130683.db2.gz OCYHXLPEUJISKX-INIZCTEOSA-N 1 2 291.395 1.133 50 0 CDAALO FC(F)(F)c1nccc(NCCc2c[nH]c[nH+]2)n1 ZINC000091305690 180131413 /nfs/dbraw/zinc/13/14/13/180131413.db2.gz MNVISUJTVCKOGJ-UHFFFAOYSA-N 1 2 257.219 1.873 50 0 CDAALO FC(F)(F)c1nccc(NCCc2c[nH+]c[nH]2)n1 ZINC000091305690 180131414 /nfs/dbraw/zinc/13/14/14/180131414.db2.gz MNVISUJTVCKOGJ-UHFFFAOYSA-N 1 2 257.219 1.873 50 0 CDAALO COc1ccc2c(c1)OC[C@@H](Cc1cc(N)nc[nH+]1)C2 ZINC000091350958 180137546 /nfs/dbraw/zinc/13/75/46/180137546.db2.gz YNQLRAJPTGKEAV-SNVBAGLBSA-N 1 2 271.320 1.861 50 0 CDAALO CCn1c[nH+]cc1CNC(=O)[C@@H]1COc2ccccc2C1 ZINC000091808957 180260953 /nfs/dbraw/zinc/26/09/53/180260953.db2.gz YORGUGGMXTVCMB-ZDUSSCGKSA-N 1 2 285.347 1.771 50 0 CDAALO c1nc2ncnc(N3CCN(c4cccc[nH+]4)CC3)c2[nH]1 ZINC000018156832 366134774 /nfs/dbraw/zinc/13/47/74/366134774.db2.gz WTNDAPKCZINZQI-UHFFFAOYSA-N 1 2 281.323 1.075 50 0 CDAALO C[C@@H](NC(=O)C[NH+]1C[C@@H](C)O[C@H](C)C1)c1ccccc1 ZINC000013119502 358490477 /nfs/dbraw/zinc/49/04/77/358490477.db2.gz YSPFGNHRGXHSCG-MGPQQGTHSA-N 1 2 276.380 1.973 50 0 CDAALO CCN(CC)c1[nH+]cccc1CNC(=O)c1cnc(C)cn1 ZINC000012714386 356320415 /nfs/dbraw/zinc/32/04/15/356320415.db2.gz CXABDFNZDWXCQK-UHFFFAOYSA-N 1 2 299.378 1.956 50 0 CDAALO S=C1OCCN1C[N@@H+]1CCc2sccc2C1 ZINC000032899394 356417425 /nfs/dbraw/zinc/41/74/25/356417425.db2.gz BIINJSQWKKOKPG-UHFFFAOYSA-N 1 2 254.380 1.681 50 0 CDAALO S=C1OCCN1C[N@H+]1CCc2sccc2C1 ZINC000032899394 356417428 /nfs/dbraw/zinc/41/74/28/356417428.db2.gz BIINJSQWKKOKPG-UHFFFAOYSA-N 1 2 254.380 1.681 50 0 CDAALO CN(C)c1[nH+]cccc1CNC(=O)c1ccncc1 ZINC000014952517 356402273 /nfs/dbraw/zinc/40/22/73/356402273.db2.gz IZYIHOSUQUGWAJ-UHFFFAOYSA-N 1 2 256.309 1.473 50 0 CDAALO S=C(NCC[NH+]1CCOCC1)N1CCc2ccccc21 ZINC000019856775 356510991 /nfs/dbraw/zinc/51/09/91/356510991.db2.gz HPHWSDVGJHDUOR-UHFFFAOYSA-N 1 2 291.420 1.256 50 0 CDAALO COc1ccc(C[C@H](C)[NH2+]N2CCOCC2)cc1 ZINC000023282681 356736592 /nfs/dbraw/zinc/73/65/92/356736592.db2.gz NYYQZTJZIMXVAO-LBPRGKRZSA-N 1 2 250.342 1.463 50 0 CDAALO CC[C@H]1CCCCCN1C(=O)[C@H]1C[N@H+](C)CCO1 ZINC000089948276 356788428 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ZINC000097600591 356217975 /nfs/dbraw/zinc/21/79/75/356217975.db2.gz BQFUVATZTFEHTD-CYBMUJFWSA-N 1 2 291.351 1.100 50 0 CDAALO COC[C@H](O)C[N@@H+](C)Cc1nnc(Cc2ccccc2)o1 ZINC000097600591 356217978 /nfs/dbraw/zinc/21/79/78/356217978.db2.gz BQFUVATZTFEHTD-CYBMUJFWSA-N 1 2 291.351 1.100 50 0 CDAALO C[C@@H](NC(=O)[C@H](C)[NH+]1CCOCC1)c1ccccc1 ZINC000016334786 356436510 /nfs/dbraw/zinc/43/65/10/356436510.db2.gz BFDWPJBFGFMELO-OLZOCXBDSA-N 1 2 262.353 1.585 50 0 CDAALO CCCCn1c2ccccc2n(CC(=O)OC)c1=[NH2+] ZINC000018324628 356471439 /nfs/dbraw/zinc/47/14/39/356471439.db2.gz IGDJYTKBZXPRFS-UHFFFAOYSA-N 1 2 261.325 1.895 50 0 CDAALO COC(=O)[C@@H]1[C@@H]2CCC[C@@H]2C[N@@H+]1Cc1ncc(C)o1 ZINC000195576365 363477185 /nfs/dbraw/zinc/47/71/85/363477185.db2.gz SBIPCEPXGFTWAW-WZRBSPASSA-N 1 2 264.325 1.757 50 0 CDAALO COC(=O)[C@@H]1[C@@H]2CCC[C@@H]2C[N@H+]1Cc1ncc(C)o1 ZINC000195576365 363477187 /nfs/dbraw/zinc/47/71/87/363477187.db2.gz SBIPCEPXGFTWAW-WZRBSPASSA-N 1 2 264.325 1.757 50 0 CDAALO COc1cccc(OC/C=C/C[NH+]2CCN(C)CC2)c1 ZINC000023116716 356628803 /nfs/dbraw/zinc/62/88/03/356628803.db2.gz CSQBOXQBBUUQFF-ONEGZZNKSA-N 1 2 276.380 1.878 50 0 CDAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(F)c(C)c2)CC1 ZINC000032497859 356780646 /nfs/dbraw/zinc/78/06/46/356780646.db2.gz HBIOTKNLAYYZAU-UHFFFAOYSA-N 1 2 286.372 1.460 50 0 CDAALO Cc1cc(-n2cnnc2[C@@H](C)[NH+]2CCCC2)n(C)n1 ZINC000071278819 356795433 /nfs/dbraw/zinc/79/54/33/356795433.db2.gz FKAOPMQRWGIDQM-LLVKDONJSA-N 1 2 260.345 1.466 50 0 CDAALO O=C1C[NH2+]CCN1c1cccc(OC(F)(F)F)c1 ZINC000034550129 356816727 /nfs/dbraw/zinc/81/67/27/356816727.db2.gz XJFWLJGWEYXTDT-UHFFFAOYSA-N 1 2 260.215 1.521 50 0 CDAALO NC(=O)c1cccnc1NCCc1[nH]c2ccccc2[nH+]1 ZINC000032590404 356783450 /nfs/dbraw/zinc/78/34/50/356783450.db2.gz YGGIDXKUBDYDQK-UHFFFAOYSA-N 1 2 281.319 1.711 50 0 CDAALO C[NH+](C)CCNC(=O)C(=O)C=C(O)c1ccc(Cl)cc1 ZINC000100893648 356877947 /nfs/dbraw/zinc/87/79/47/356877947.db2.gz FAHHQZSNYATVAU-UHFFFAOYSA-N 1 2 296.754 1.160 50 0 CDAALO CNC(=O)C[NH+]1CCC(c2nnc(C(F)(F)F)o2)CC1 ZINC000075165329 538713315 /nfs/dbraw/zinc/71/33/15/538713315.db2.gz NBRIDNONPXYHGX-UHFFFAOYSA-N 1 2 292.261 1.014 50 0 CDAALO Cc1c[nH+]c(N(C)CCc2ccncc2)nc1N(C)C ZINC000065488791 357544434 /nfs/dbraw/zinc/54/44/34/357544434.db2.gz BPNFWMMVBMIIMB-UHFFFAOYSA-N 1 2 271.368 1.925 50 0 CDAALO CCn1ncnc1C[N@@H+]1CCC[C@H](C(=O)N2CCCC2)C1 ZINC000067514638 357611205 /nfs/dbraw/zinc/61/12/05/357611205.db2.gz UEHUURATJJVRMJ-ZDUSSCGKSA-N 1 2 291.399 1.132 50 0 CDAALO CCn1ncnc1C[N@H+]1CCC[C@H](C(=O)N2CCCC2)C1 ZINC000067514638 357611211 /nfs/dbraw/zinc/61/12/11/357611211.db2.gz UEHUURATJJVRMJ-ZDUSSCGKSA-N 1 2 291.399 1.132 50 0 CDAALO CC(C)(C[NH+]1CCOCC1)NS(=O)(=O)c1ccccc1 ZINC000019771176 358139320 /nfs/dbraw/zinc/13/93/20/358139320.db2.gz QJKOGQOWKBAYOH-UHFFFAOYSA-N 1 2 298.408 1.076 50 0 CDAALO O=C(c1ccc2[nH+]ccn2c1)N1CCCC[C@@H]1CO ZINC000092099558 358537689 /nfs/dbraw/zinc/53/76/89/358537689.db2.gz MEIPXQFRXQWNSQ-GFCCVEGCSA-N 1 2 259.309 1.321 50 0 CDAALO 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1.187 50 0 CDAALO O=C(N[C@@H]1C[C@@H]2OCC[C@H]12)c1ccc2[nH+]ccn2c1 ZINC000223089223 359399365 /nfs/dbraw/zinc/39/93/65/359399365.db2.gz HDACKKRFRVFYET-UTUOFQBUSA-N 1 2 257.293 1.242 50 0 CDAALO O=C(Cn1c[nH+]c2cc3c(cc21)OCCO3)NC1CC1 ZINC000064794717 361050715 /nfs/dbraw/zinc/05/07/15/361050715.db2.gz IYXYCKDCKGDNFT-UHFFFAOYSA-N 1 2 273.292 1.086 50 0 CDAALO CN1C[C@@H](Nc2cc(N3CCCCC3)nc[nH+]2)CC1=O ZINC000279045096 366924153 /nfs/dbraw/zinc/92/41/53/366924153.db2.gz QYJVZAJLBLTJOZ-NSHDSACASA-N 1 2 275.356 1.110 50 0 CDAALO CN1C[C@@H](Nc2cc(N3CCCCC3)[nH+]cn2)CC1=O ZINC000279045096 366924162 /nfs/dbraw/zinc/92/41/62/366924162.db2.gz QYJVZAJLBLTJOZ-NSHDSACASA-N 1 2 275.356 1.110 50 0 CDAALO COC(=O)[C@@H]1C[N@H+](Cc2ccccc2N(C)C)C[C@@H](C)O1 ZINC000096470094 284120134 /nfs/dbraw/zinc/12/01/34/284120134.db2.gz GUDNFTDDFLDWPY-DOMZBBRYSA-N 1 2 292.379 1.515 50 0 CDAALO COC(=O)[C@@H]1C[N@@H+](Cc2ccccc2N(C)C)C[C@@H](C)O1 ZINC000096470094 284120135 /nfs/dbraw/zinc/12/01/35/284120135.db2.gz 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LFNOUHCRLGVHDI-LLVKDONJSA-N 1 2 271.311 1.887 50 0 CDAALO COc1ccc(OC)c([C@@H](O)C[NH2+]Cc2cn[nH]c2C)c1 ZINC000097159528 390801039 /nfs/dbraw/zinc/80/10/39/390801039.db2.gz FRYWZXHOYMZINW-AWEZNQCLSA-N 1 2 291.351 1.559 50 0 CDAALO Cc1ccc(N2C(=[NH2+])S[C@@H]3CS(=O)(=O)C[C@H]32)cc1C ZINC000009350237 292126849 /nfs/dbraw/zinc/12/68/49/292126849.db2.gz ASGGTJFQLVODKB-VXGBXAGGSA-N 1 2 296.417 1.957 50 0 CDAALO CC[C@@H]1C[N@H+](Cc2cncnc2)C[C@@]2(CCOC2)O1 ZINC000241132960 287201967 /nfs/dbraw/zinc/20/19/67/287201967.db2.gz JNORIILSHMWQTR-ZIAGYGMSSA-N 1 2 263.341 1.247 50 0 CDAALO CC[C@@H]1C[N@@H+](Cc2cncnc2)C[C@@]2(CCOC2)O1 ZINC000241132960 287201968 /nfs/dbraw/zinc/20/19/68/287201968.db2.gz JNORIILSHMWQTR-ZIAGYGMSSA-N 1 2 263.341 1.247 50 0 CDAALO O=S(=O)(NCCCn1cc[nH+]c1)c1ccccc1 ZINC000006456275 170202401 /nfs/dbraw/zinc/20/24/01/170202401.db2.gz RXAGFIRVXGFNQG-UHFFFAOYSA-N 1 2 265.338 1.252 50 0 CDAALO C[C@@H](C(N)=O)[N@@H+](C)Cc1ccc(Br)s1 ZINC000007852449 170305132 /nfs/dbraw/zinc/30/51/32/170305132.db2.gz PEUPWRXFZQHWIM-LURJTMIESA-N 1 2 277.187 1.816 50 0 CDAALO C[C@@H](C(N)=O)[N@H+](C)Cc1ccc(Br)s1 ZINC000007852449 170305131 /nfs/dbraw/zinc/30/51/31/170305131.db2.gz PEUPWRXFZQHWIM-LURJTMIESA-N 1 2 277.187 1.816 50 0 CDAALO NC(=O)[C@H]1CCC[N@H+](CC(=O)Nc2c(F)cccc2F)C1 ZINC000008172229 170322769 /nfs/dbraw/zinc/32/27/69/170322769.db2.gz QVUIYTYRRUPOKL-VIFPVBQESA-N 1 2 297.305 1.101 50 0 CDAALO NC(=O)[C@H]1CCC[N@@H+](CC(=O)Nc2c(F)cccc2F)C1 ZINC000008172229 170322770 /nfs/dbraw/zinc/32/27/70/170322770.db2.gz QVUIYTYRRUPOKL-VIFPVBQESA-N 1 2 297.305 1.101 50 0 CDAALO Cc1nc(NC(=O)NCc2c[nH+]c3ccccn23)nn1C ZINC000020256799 171111076 /nfs/dbraw/zinc/11/10/76/171111076.db2.gz CMJWRUQRFHTFEE-UHFFFAOYSA-N 1 2 285.311 1.093 50 0 CDAALO C[C@@H]([NH2+]Cc1nnn(C(C)(C)C)n1)c1cc[nH]c(=O)c1 ZINC000657475564 414373991 /nfs/dbraw/zinc/37/39/91/414373991.db2.gz XWMONGWWQSOQFE-SECBINFHSA-N 1 2 276.344 1.380 50 0 CDAALO CCc1nnsc1C(=O)N[C@H](c1[nH+]ccn1C)C1CC1 ZINC000071730426 176256141 /nfs/dbraw/zinc/25/61/41/176256141.db2.gz WZPNWOFUSFHEPB-JTQLQIEISA-N 1 2 291.380 1.715 50 0 CDAALO C/C=C/Cc1nnc(C(=O)N(C)Cc2[nH]cc[nH+]2)o1 ZINC000071759237 176260711 /nfs/dbraw/zinc/26/07/11/176260711.db2.gz UXGFPGGIWQZSJA-ONEGZZNKSA-N 1 2 261.285 1.184 50 0 CDAALO COc1ccccc1S(=O)(=O)N1CCn2c[nH+]cc2C1 ZINC000072156822 176328720 /nfs/dbraw/zinc/32/87/20/176328720.db2.gz XDQDNTIZSIWZHC-UHFFFAOYSA-N 1 2 293.348 1.096 50 0 CDAALO Cc1cc(NC(=O)C[N@@H+]2CCC[C@H](c3cc[nH]n3)C2)on1 ZINC000072270654 176354543 /nfs/dbraw/zinc/35/45/43/176354543.db2.gz VPLCQJGBHMLDAU-NSHDSACASA-N 1 2 289.339 1.524 50 0 CDAALO Cc1cc(NC(=O)C[N@H+]2CCC[C@H](c3cc[nH]n3)C2)on1 ZINC000072270654 176354544 /nfs/dbraw/zinc/35/45/44/176354544.db2.gz VPLCQJGBHMLDAU-NSHDSACASA-N 1 2 289.339 1.524 50 0 CDAALO Cc1ccsc1CN(C)c1cc(NCCO)[nH+]c(N)n1 ZINC000065427085 260243091 /nfs/dbraw/zinc/24/30/91/260243091.db2.gz VPOFYKZBTQIHCQ-UHFFFAOYSA-N 1 2 293.396 1.469 50 0 CDAALO Cc1ccsc1CN(C)c1cc(NCCO)nc(N)[nH+]1 ZINC000065427085 260243093 /nfs/dbraw/zinc/24/30/93/260243093.db2.gz VPOFYKZBTQIHCQ-UHFFFAOYSA-N 1 2 293.396 1.469 50 0 CDAALO CC(C)c1cc(C(=O)N2CC[NH+](C)CC2)nc(N(C)C)n1 ZINC000096101164 276044328 /nfs/dbraw/zinc/04/43/28/276044328.db2.gz KGQYEBYAQFKMHX-UHFFFAOYSA-N 1 2 291.399 1.054 50 0 CDAALO Cc1cn2c([nH+]1)CC[C@H](NC(=O)c1ccccn1)C2 ZINC000097198805 279002457 /nfs/dbraw/zinc/00/24/57/279002457.db2.gz JVJBVJBUMYUQQV-NSHDSACASA-N 1 2 256.309 1.331 50 0 CDAALO Fc1cccnc1N1CC[NH+]([C@H]2CCOC2)CC1 ZINC000096484303 294771649 /nfs/dbraw/zinc/77/16/49/294771649.db2.gz ANSNYKBCYDURQB-NSHDSACASA-N 1 2 251.305 1.132 50 0 CDAALO Cc1cccc(NC(=O)N[C@@H](C)[C@@H](C)[NH+]2CCOCC2)n1 ZINC000097142810 302001846 /nfs/dbraw/zinc/00/18/46/302001846.db2.gz IJPPDKZAHZCEOH-QWHCGFSZSA-N 1 2 292.383 1.621 50 0 CDAALO CN1C[C@]2(CCC[N@H+](Cc3nnc(C4CC4)o3)C2)OC1=O ZINC000252510284 328105958 /nfs/dbraw/zinc/10/59/58/328105958.db2.gz ZGDWCRQICLCJTI-AWEZNQCLSA-N 1 2 292.339 1.364 50 0 CDAALO CN1C[C@]2(CCC[N@@H+](Cc3nnc(C4CC4)o3)C2)OC1=O ZINC000252510284 328105960 /nfs/dbraw/zinc/10/59/60/328105960.db2.gz ZGDWCRQICLCJTI-AWEZNQCLSA-N 1 2 292.339 1.364 50 0 CDAALO CCCCS(=O)(=O)N[C@H](c1[nH+]ccn1C)C(C)C ZINC000534587796 328316269 /nfs/dbraw/zinc/31/62/69/328316269.db2.gz MOSOXBOBGDMXCS-NSHDSACASA-N 1 2 273.402 1.837 50 0 CDAALO CCc1ccccc1C(=O)NCCc1c[nH+]cn1C ZINC000097098093 323207475 /nfs/dbraw/zinc/20/74/75/323207475.db2.gz RVDADEHIBYQZGT-UHFFFAOYSA-N 1 2 257.337 1.955 50 0 CDAALO CCc1nc(C[N@H+](C)[C@@H](C)CCn2cccn2)no1 ZINC000670445150 482995804 /nfs/dbraw/zinc/99/58/04/482995804.db2.gz RIBRERXBEMTQAG-NSHDSACASA-N 1 2 263.345 1.739 50 0 CDAALO CCc1nc(C[N@@H+](C)[C@@H](C)CCn2cccn2)no1 ZINC000670445150 482995806 /nfs/dbraw/zinc/99/58/06/482995806.db2.gz RIBRERXBEMTQAG-NSHDSACASA-N 1 2 263.345 1.739 50 0 CDAALO Cc1cc2n(n1)CC[N@H+](C[C@@H]1Cc3c(nc(C)nc3C)O1)C2 ZINC000670450060 483010909 /nfs/dbraw/zinc/01/09/09/483010909.db2.gz DCHZKAQAXBMAGL-AWEZNQCLSA-N 1 2 299.378 1.418 50 0 CDAALO Cc1cc2n(n1)CC[N@@H+](C[C@@H]1Cc3c(nc(C)nc3C)O1)C2 ZINC000670450060 483010915 /nfs/dbraw/zinc/01/09/15/483010915.db2.gz DCHZKAQAXBMAGL-AWEZNQCLSA-N 1 2 299.378 1.418 50 0 CDAALO Cc1nncn1CC[NH+]1CCN(C(=O)c2ccccc2)CC1 ZINC000670455670 483033547 /nfs/dbraw/zinc/03/35/47/483033547.db2.gz JPCVOOZQURGVHM-UHFFFAOYSA-N 1 2 299.378 1.045 50 0 CDAALO CCCCn1nc(C)nc1[C@@H]1CCC[N@H+](CC(N)=O)C1 ZINC000670457673 483037612 /nfs/dbraw/zinc/03/76/12/483037612.db2.gz JCIXPYVUHPSBFS-GFCCVEGCSA-N 1 2 279.388 1.051 50 0 CDAALO CCCCn1nc(C)nc1[C@@H]1CCC[N@@H+](CC(N)=O)C1 ZINC000670457673 483037618 /nfs/dbraw/zinc/03/76/18/483037618.db2.gz JCIXPYVUHPSBFS-GFCCVEGCSA-N 1 2 279.388 1.051 50 0 CDAALO COCCn1c[nH+]cc1CNC(=O)c1scnc1C ZINC000670465649 483055995 /nfs/dbraw/zinc/05/59/95/483055995.db2.gz ZFTGHORZYXSWOS-UHFFFAOYSA-N 1 2 280.353 1.224 50 0 CDAALO CCNc1ncc(C(=O)Nc2c[nH+]c3n2CCCC3)cn1 ZINC000067983311 520369365 /nfs/dbraw/zinc/36/93/65/520369365.db2.gz ZUEFRGZFUSTWNF-UHFFFAOYSA-N 1 2 286.339 1.694 50 0 CDAALO CCc1nnc(C(=O)N2C[C@@H](C)[N@H+](C)C[C@@H]2C)s1 ZINC000585135329 1164216671 /nfs/dbraw/zinc/21/66/71/1164216671.db2.gz BYJMTCUTUQLFBD-BDAKNGLRSA-N 1 2 268.386 1.265 50 0 CDAALO CCc1nnc(C(=O)N2C[C@@H](C)[N@@H+](C)C[C@@H]2C)s1 ZINC000585135329 1164216677 /nfs/dbraw/zinc/21/66/77/1164216677.db2.gz BYJMTCUTUQLFBD-BDAKNGLRSA-N 1 2 268.386 1.265 50 0 CDAALO Cc1sc(NC(=O)C[N@@H+]2C[C@@H](O)C[C@H]2CO)c(C)c1C ZINC000186508681 921260050 /nfs/dbraw/zinc/26/00/50/921260050.db2.gz BLKXTTXDDJUFHR-RYUDHWBXSA-N 1 2 298.408 1.039 50 0 CDAALO Cc1sc(NC(=O)C[N@H+]2C[C@@H](O)C[C@H]2CO)c(C)c1C ZINC000186508681 921260054 /nfs/dbraw/zinc/26/00/54/921260054.db2.gz BLKXTTXDDJUFHR-RYUDHWBXSA-N 1 2 298.408 1.039 50 0 CDAALO Cc1nc(-c2ccccc2[C@@H]2[NH2+]CCNC2=O)cs1 ZINC000952884118 910458974 /nfs/dbraw/zinc/45/89/74/910458974.db2.gz YCMKVQMXRRMKSZ-ZDUSSCGKSA-N 1 2 273.361 1.879 50 0 CDAALO CC(C)Cn1c[nH+]cc1CNc1nc(N)nc2nc[nH]c21 ZINC001529101642 968982184 /nfs/dbraw/zinc/98/21/84/968982184.db2.gz JFGHROQDGNVQCX-UHFFFAOYSA-N 1 2 286.343 1.351 50 0 CDAALO CCc1nnc(C[N@H+](C)CCCn2nc(C)cc2C)[nH]1 ZINC001506399336 975149419 /nfs/dbraw/zinc/14/94/19/975149419.db2.gz FAFCEQXREGANEH-UHFFFAOYSA-N 1 2 276.388 1.703 50 0 CDAALO CCc1nnc(C[N@@H+](C)CCCn2nc(C)cc2C)[nH]1 ZINC001506399336 975149422 /nfs/dbraw/zinc/14/94/22/975149422.db2.gz FAFCEQXREGANEH-UHFFFAOYSA-N 1 2 276.388 1.703 50 0 CDAALO CC(C)Oc1cc(N(C)CCCn2cccn2)nc(N)[nH+]1 ZINC001506415863 975155265 /nfs/dbraw/zinc/15/52/65/975155265.db2.gz QLBSLJJGWVAURN-UHFFFAOYSA-N 1 2 290.371 1.569 50 0 CDAALO COCCC(=O)NCCNc1ccc2ccccc2[nH+]1 ZINC000096436753 230372252 /nfs/dbraw/zinc/37/22/52/230372252.db2.gz SSBSNCYGJGVHIX-UHFFFAOYSA-N 1 2 273.336 1.799 50 0 CDAALO CC(C)Cn1cc[nH+]c1CNC(=O)N[C@@H]1CCCOC1 ZINC000095962477 185044756 /nfs/dbraw/zinc/04/47/56/185044756.db2.gz GMUNSDKHDLTZNO-GFCCVEGCSA-N 1 2 280.372 1.517 50 0 CDAALO Cn1cc[nH+]c1[C@@H](NC(=O)CCCn1cccn1)C1CC1 ZINC000244605557 361853243 /nfs/dbraw/zinc/85/32/43/361853243.db2.gz FAUBERYNZKZZRE-AWEZNQCLSA-N 1 2 287.367 1.664 50 0 CDAALO Nc1[nH+]cccc1CNC(=O)CSCC1CC1 ZINC000244646894 361854884 /nfs/dbraw/zinc/85/48/84/361854884.db2.gz GRBMAHJEFGBILH-UHFFFAOYSA-N 1 2 251.355 1.423 50 0 CDAALO Cn1ncc2c1nc[nH+]c2NCc1ccc(NC(N)=O)cc1 ZINC000036397384 362063949 /nfs/dbraw/zinc/06/39/49/362063949.db2.gz PKVXOKMBPRYGTJ-UHFFFAOYSA-N 1 2 297.322 1.466 50 0 CDAALO O=C(Cn1cc[nH+]c1)Nc1ccc(Br)cn1 ZINC000036397512 362066238 /nfs/dbraw/zinc/06/62/38/362066238.db2.gz CIYZVKKRXMIJJU-UHFFFAOYSA-N 1 2 281.113 1.679 50 0 CDAALO C[C@H]1CN(c2cc(N3CCC[C@H]3CO)nc[nH+]2)CCS1 ZINC000247386449 136389074 /nfs/dbraw/zinc/38/90/74/136389074.db2.gz WNLHHQOFDFNOHM-RYUDHWBXSA-N 1 2 294.424 1.379 50 0 CDAALO C[C@H]1CN(c2cc(N3CCC[C@H]3CO)[nH+]cn2)CCS1 ZINC000247386449 136389075 /nfs/dbraw/zinc/38/90/75/136389075.db2.gz WNLHHQOFDFNOHM-RYUDHWBXSA-N 1 2 294.424 1.379 50 0 CDAALO CNc1nc(C[N@H+](C)C[C@H]2COCCO2)cs1 ZINC000252483779 362385868 /nfs/dbraw/zinc/38/58/68/362385868.db2.gz FIDWKRBPTVQVNR-JTQLQIEISA-N 1 2 257.359 1.032 50 0 CDAALO CNc1nc(C[N@@H+](C)C[C@H]2COCCO2)cs1 ZINC000252483779 362385871 /nfs/dbraw/zinc/38/58/71/362385871.db2.gz FIDWKRBPTVQVNR-JTQLQIEISA-N 1 2 257.359 1.032 50 0 CDAALO CC[C@H](NC(=O)C1(Cn2cc[nH+]c2)CC1)[C@H]1C[C@H](O)C1 ZINC000252536128 362392281 /nfs/dbraw/zinc/39/22/81/362392281.db2.gz HQCKQGCLOXYILH-AVGNSLFASA-N 1 2 277.368 1.329 50 0 CDAALO CCNC(=O)N1CC[NH+](C[C@H](O)c2cccs2)CC1 ZINC000085466959 179072624 /nfs/dbraw/zinc/07/26/24/179072624.db2.gz GOVCBCOBUKIANW-NSHDSACASA-N 1 2 283.397 1.129 50 0 CDAALO O=C(C1CC1)N1CCC(Nc2cc[nH+]cc2F)CC1 ZINC000584886479 349345150 /nfs/dbraw/zinc/34/51/50/349345150.db2.gz FVIJTRRMRRLRCZ-UHFFFAOYSA-N 1 2 263.316 1.456 50 0 CDAALO O=c1c2nccnc2ncn1CCc1cn2ccccc2[nH+]1 ZINC000584893089 349352862 /nfs/dbraw/zinc/35/28/62/349352862.db2.gz SNMJOJORQBHSPH-UHFFFAOYSA-N 1 2 292.302 1.077 50 0 CDAALO C[NH+]1CCN(C2(CNc3ncccn3)CCCC2)CC1 ZINC000091746889 180245463 /nfs/dbraw/zinc/24/54/63/180245463.db2.gz NNIXRGXNBCFDIH-UHFFFAOYSA-N 1 2 275.400 1.449 50 0 CDAALO c1cn(CCCc2ncnn2-c2ccc3c(c2)OCO3)c[nH+]1 ZINC000091819846 180264192 /nfs/dbraw/zinc/26/41/92/180264192.db2.gz PGYRIERNTRRMAY-UHFFFAOYSA-N 1 2 297.318 1.825 50 0 CDAALO CSCC[C@H](O)C(=O)N1CCC(c2[nH+]ccn2C)CC1 ZINC000091907541 180284119 /nfs/dbraw/zinc/28/41/19/180284119.db2.gz RWBLCROTDXJXOJ-LBPRGKRZSA-N 1 2 297.424 1.240 50 0 CDAALO COC(=O)[C@@H](C)N1CC[NH+](Cc2cnc(C)s2)CC1 ZINC000105911127 186088884 /nfs/dbraw/zinc/08/88/84/186088884.db2.gz IFHKJAHDQMSQSD-SNVBAGLBSA-N 1 2 283.397 1.131 50 0 CDAALO COc1ccc(CNC(=O)C[N@H+](C)Cc2cccnc2)cc1 ZINC000150871944 187930536 /nfs/dbraw/zinc/93/05/36/187930536.db2.gz RSEOLCQUHZILSS-UHFFFAOYSA-N 1 2 299.374 1.838 50 0 CDAALO COc1ccc(CNC(=O)C[N@@H+](C)Cc2cccnc2)cc1 ZINC000150871944 187930537 /nfs/dbraw/zinc/93/05/37/187930537.db2.gz RSEOLCQUHZILSS-UHFFFAOYSA-N 1 2 299.374 1.838 50 0 CDAALO C/C=C/C=C/C(=O)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000012945447 366152601 /nfs/dbraw/zinc/15/26/01/366152601.db2.gz LYMNWNJDBYGEJG-MQQKCMAXSA-N 1 2 287.363 1.667 50 0 CDAALO OCC[NH+](CCO)Cc1c(Cl)cccc1Cl ZINC000000278234 355900964 /nfs/dbraw/zinc/90/09/64/355900964.db2.gz QIMUCXFTOYIWIQ-UHFFFAOYSA-N 1 2 264.152 1.780 50 0 CDAALO O=S(=O)(NCCCn1cc[nH+]c1)c1ccccc1Cl ZINC000004025258 356015774 /nfs/dbraw/zinc/01/57/74/356015774.db2.gz UEGLCVLJEULHLF-UHFFFAOYSA-N 1 2 299.783 1.905 50 0 CDAALO C[C@H]1C[C@@H]([N@H+](C)Cc2ccc3c(c2)OCO3)C(=O)O1 ZINC000032860211 356398028 /nfs/dbraw/zinc/39/80/28/356398028.db2.gz PPMUJXFSSJKPAP-GXSJLCMTSA-N 1 2 263.293 1.551 50 0 CDAALO C[C@H]1C[C@@H]([N@@H+](C)Cc2ccc3c(c2)OCO3)C(=O)O1 ZINC000032860211 356398030 /nfs/dbraw/zinc/39/80/30/356398030.db2.gz PPMUJXFSSJKPAP-GXSJLCMTSA-N 1 2 263.293 1.551 50 0 CDAALO CCN(CC)c1[nH+]cccc1CNC(=O)[C@@H]1CCCO1 ZINC000015061899 356405483 /nfs/dbraw/zinc/40/54/83/356405483.db2.gz YSZSOBWHNYPPMF-ZDUSSCGKSA-N 1 2 277.368 1.723 50 0 CDAALO CN(C)C(=O)C[NH+]1CCN(Cc2cccc(F)c2)CC1 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Cc1nccnc1N1CCN(c2cc[nH+]c(C3CC3)n2)CC1 ZINC000685039132 483075823 /nfs/dbraw/zinc/07/58/23/483075823.db2.gz UGAKFZJXVJHPRU-UHFFFAOYSA-N 1 2 296.378 1.779 50 0 CDAALO O=C1OC[C@H]2C[N@H+](C/C=C/c3ccccc3)CCN12 ZINC000370555985 527097988 /nfs/dbraw/zinc/09/79/88/527097988.db2.gz FVIXHDAXKXEHIJ-BTKRWWFXSA-N 1 2 258.321 1.836 50 0 CDAALO O=C1OC[C@H]2C[N@@H+](C/C=C/c3ccccc3)CCN12 ZINC000370555985 527097993 /nfs/dbraw/zinc/09/79/93/527097993.db2.gz FVIXHDAXKXEHIJ-BTKRWWFXSA-N 1 2 258.321 1.836 50 0 CDAALO Cc1nc(N2CCN(C(=O)c3cccnc3C)CC2)cc[nH+]1 ZINC000097115755 567904605 /nfs/dbraw/zinc/90/46/05/567904605.db2.gz WRTDFRATPNAHIM-UHFFFAOYSA-N 1 2 297.362 1.451 50 0 CDAALO C[NH+](C)Cc1nnc(NC[C@H]2COc3ccccc3O2)o1 ZINC001772705864 1159440731 /nfs/dbraw/zinc/44/07/31/1159440731.db2.gz SNHVNIIQFNHIEI-JTQLQIEISA-N 1 2 290.323 1.383 50 0 CDAALO C[C@@H](CCc1ccc(O)cc1)[NH2+]N1CCOCC1 ZINC000023283043 786617556 /nfs/dbraw/zinc/61/75/56/786617556.db2.gz CIDCQGRAIHKQEO-LBPRGKRZSA-N 1 2 250.342 1.550 50 0 CDAALO C[C@H](C[C@@H](Nc1cccc[nH+]1)n1cncn1)n1cncn1 ZINC000022014245 895096178 /nfs/dbraw/zinc/09/61/78/895096178.db2.gz GNPFBFVJSOTSNB-YPMHNXCESA-N 1 2 284.327 1.527 50 0 CDAALO Nc1cc(N2CC[C@]3(C2)c2ccccc2NC3=O)[nH+]cn1 ZINC000952883802 910457259 /nfs/dbraw/zinc/45/72/59/910457259.db2.gz XMABWRRATBAEFU-HNNXBMFYSA-N 1 2 281.319 1.159 50 0 CDAALO CC[C@@H](Cn1cc[nH+]c1)NC(=O)CSc1nccn1C ZINC000822619942 925641528 /nfs/dbraw/zinc/64/15/28/925641528.db2.gz PDPVKFHXPVTRGW-NSHDSACASA-N 1 2 293.396 1.304 50 0 CDAALO CCc1[nH+]ccn1CCC(=O)N[C@H](C)Cc1cc(C)[nH]n1 ZINC000823557256 925709893 /nfs/dbraw/zinc/70/98/93/925709893.db2.gz IJCHATQMXXEKBE-LLVKDONJSA-N 1 2 289.383 1.615 50 0 CDAALO CCCn1c(C)c[nH+]c1C1CN(S(=O)(=O)CCC)C1 ZINC000581812831 927202862 /nfs/dbraw/zinc/20/28/62/927202862.db2.gz NFDBOAZPWWKOHF-UHFFFAOYSA-N 1 2 285.413 1.741 50 0 CDAALO Cc1nn(C)c2nc(N(C)Cc3[nH]cc[nH+]3)sc12 ZINC000095517572 185002688 /nfs/dbraw/zinc/00/26/88/185002688.db2.gz DGWHKNQKALBNRH-UHFFFAOYSA-N 1 2 262.342 1.698 50 0 CDAALO COC(=O)CC[C@@]1(C(=O)OC)CC[N@@H+]1Cc1ccccc1 ZINC000095743092 185024736 /nfs/dbraw/zinc/02/47/36/185024736.db2.gz DZSLDKBRWUVBRW-INIZCTEOSA-N 1 2 291.347 1.757 50 0 CDAALO COC(=O)CC[C@@]1(C(=O)OC)CC[N@H+]1Cc1ccccc1 ZINC000095743092 185024737 /nfs/dbraw/zinc/02/47/37/185024737.db2.gz DZSLDKBRWUVBRW-INIZCTEOSA-N 1 2 291.347 1.757 50 0 CDAALO Cc1cccc(NC(=O)NCCCn2cc[nH+]c2)n1 ZINC000096013074 185066018 /nfs/dbraw/zinc/06/60/18/185066018.db2.gz AYYZKZFYYNDADZ-UHFFFAOYSA-N 1 2 259.313 1.798 50 0 CDAALO C[C@@H](C(=O)Nc1nncs1)[N@H+](C)Cc1ccccn1 ZINC000244734615 361860759 /nfs/dbraw/zinc/86/07/59/361860759.db2.gz NIXWTLRBQWXGQY-VIFPVBQESA-N 1 2 277.353 1.392 50 0 CDAALO C[C@@H](C(=O)Nc1nncs1)[N@@H+](C)Cc1ccccn1 ZINC000244734615 361860762 /nfs/dbraw/zinc/86/07/62/361860762.db2.gz NIXWTLRBQWXGQY-VIFPVBQESA-N 1 2 277.353 1.392 50 0 CDAALO C[NH+]1CCN(NC(=S)Nc2cc(F)cc(F)c2)CC1 ZINC000004741408 282957878 /nfs/dbraw/zinc/95/78/78/282957878.db2.gz OVILSVVUBZORGF-UHFFFAOYSA-N 1 2 286.351 1.414 50 0 CDAALO CCNC(=O)c1ccc(NCCCn2cc[nH+]c2)nc1 ZINC000091424807 342403149 /nfs/dbraw/zinc/40/31/49/342403149.db2.gz SBHDAMGEJRHPHP-UHFFFAOYSA-N 1 2 273.340 1.530 50 0 CDAALO CC(C)(C)OC[C@@H]([NH3+])C(=O)OCc1ccccc1 ZINC000141243565 346963779 /nfs/dbraw/zinc/96/37/79/346963779.db2.gz CIGGWMOPYCGDPN-GFCCVEGCSA-N 1 2 251.326 1.872 50 0 CDAALO CC[C@H](CNC(=O)Cn1cc[nH+]c1)Oc1cccc(F)c1 ZINC000084618724 362269242 /nfs/dbraw/zinc/26/92/42/362269242.db2.gz NRJDKUNMXZMOTF-CYBMUJFWSA-N 1 2 291.326 1.996 50 0 CDAALO Cc1ncn(C)c1C(=O)NCc1cn2c(cccc2C)[nH+]1 ZINC000584898602 349360835 /nfs/dbraw/zinc/36/08/35/349360835.db2.gz FEWKFHWUQGUWAD-UHFFFAOYSA-N 1 2 283.335 1.615 50 0 CDAALO O=C1[C@H](Cc2c[nH+]c[nH]2)NC(=S)N1c1ccccc1 ZINC000000403545 355909580 /nfs/dbraw/zinc/90/95/80/355909580.db2.gz BANMZNRKVSFJBK-NSHDSACASA-N 1 2 272.333 1.242 50 0 CDAALO O=C1[C@H](Cc2c[nH]c[nH+]2)NC(=S)N1c1ccccc1 ZINC000000403545 355909585 /nfs/dbraw/zinc/90/95/85/355909585.db2.gz BANMZNRKVSFJBK-NSHDSACASA-N 1 2 272.333 1.242 50 0 CDAALO Cc1nc(C(=O)NCc2ccc[nH+]c2N(C)C)cs1 ZINC000012713211 356319585 /nfs/dbraw/zinc/31/95/85/356319585.db2.gz QEQBKGRDVJORCB-UHFFFAOYSA-N 1 2 276.365 1.843 50 0 CDAALO C[C@H](NC(=O)[C@H](C)[NH+]1CCOCC1)c1ccccc1 ZINC000016334787 356437296 /nfs/dbraw/zinc/43/72/96/356437296.db2.gz BFDWPJBFGFMELO-STQMWFEESA-N 1 2 262.353 1.585 50 0 CDAALO CC12CN3CC(C)(C[NH+](C1)C3Cc1ccccc1)C2=O ZINC000019319729 356480729 /nfs/dbraw/zinc/48/07/29/356480729.db2.gz JGIQGFUXYPATAU-UHFFFAOYSA-N 1 2 270.376 1.782 50 0 biogenic CDAALO COCC(=O)N[C@H](C)c1ccc(-n2cc[nH+]c2)cc1 ZINC000023160485 356631366 /nfs/dbraw/zinc/63/13/66/356631366.db2.gz SGGIDXOVEVKVDC-LLVKDONJSA-N 1 2 259.309 1.696 50 0 CDAALO O=C(CCc1nc2ccccc2[nH]1)NCCCn1cc[nH+]c1 ZINC000023238632 356636448 /nfs/dbraw/zinc/63/64/48/356636448.db2.gz IEWPPEILOVMQLE-UHFFFAOYSA-N 1 2 297.362 1.899 50 0 CDAALO COC(=O)c1sccc1NC(=O)C[NH+]1CCCC1 ZINC000028902323 356727931 /nfs/dbraw/zinc/72/79/31/356727931.db2.gz FSWGEISXUJZVQP-UHFFFAOYSA-N 1 2 268.338 1.569 50 0 CDAALO Cc1csc2nc(C[N@H+]3C[C@H](C)OC[C@@H]3C)cc(=O)n12 ZINC000027642903 356711235 /nfs/dbraw/zinc/71/12/35/356711235.db2.gz QIEJRKSAFUKPQE-ONGXEEELSA-N 1 2 293.392 1.674 50 0 CDAALO Cc1csc2nc(C[N@@H+]3C[C@H](C)OC[C@@H]3C)cc(=O)n12 ZINC000027642903 356711237 /nfs/dbraw/zinc/71/12/37/356711237.db2.gz QIEJRKSAFUKPQE-ONGXEEELSA-N 1 2 293.392 1.674 50 0 CDAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1 ZINC000035800820 356851562 /nfs/dbraw/zinc/85/15/62/356851562.db2.gz NBUDXEKEVZHSNW-UHFFFAOYSA-N 1 2 282.409 1.630 50 0 CDAALO CCc1c[nH+]c(C)nc1N(C)Cc1cc(COC)n[nH]1 ZINC000067787443 357627722 /nfs/dbraw/zinc/62/77/22/357627722.db2.gz PXVJHTYFNBNUIG-UHFFFAOYSA-N 1 2 275.356 1.853 50 0 CDAALO CC(=O)NCC[C@@H]1C[N@H+](Cc2ccn(C(C)C)c2)CCO1 ZINC000067641790 357617015 /nfs/dbraw/zinc/61/70/15/357617015.db2.gz AISNOMOODSEYKC-MRXNPFEDSA-N 1 2 293.411 1.796 50 0 CDAALO CC(=O)NCC[C@@H]1C[N@@H+](Cc2ccn(C(C)C)c2)CCO1 ZINC000067641790 357617016 /nfs/dbraw/zinc/61/70/16/357617016.db2.gz AISNOMOODSEYKC-MRXNPFEDSA-N 1 2 293.411 1.796 50 0 CDAALO CCc1cc(C[N@H+](C)Cc2c(CO)cnc(C)c2O)on1 ZINC000067921358 357637182 /nfs/dbraw/zinc/63/71/82/357637182.db2.gz ZWMLKHONGMOJHC-UHFFFAOYSA-N 1 2 291.351 1.770 50 0 CDAALO CCc1cc(C[N@@H+](C)Cc2c(CO)cnc(C)c2O)on1 ZINC000067921358 357637188 /nfs/dbraw/zinc/63/71/88/357637188.db2.gz ZWMLKHONGMOJHC-UHFFFAOYSA-N 1 2 291.351 1.770 50 0 CDAALO Cn1c[nH+]cc1CCNC(=O)c1nccc2ccccc21 ZINC000097108841 357984012 /nfs/dbraw/zinc/98/40/12/357984012.db2.gz HCMJQPGDHPTIOE-UHFFFAOYSA-N 1 2 280.331 1.941 50 0 CDAALO CCCn1cc(C[N@@H+]2CCN(C(C)=O)CC2(C)C)cn1 ZINC000097139159 357991757 /nfs/dbraw/zinc/99/17/57/357991757.db2.gz RAVIXRLESYFLBO-UHFFFAOYSA-N 1 2 278.400 1.736 50 0 CDAALO CCCn1cc(C[N@H+]2CCN(C(C)=O)CC2(C)C)cn1 ZINC000097139159 357991758 /nfs/dbraw/zinc/99/17/58/357991758.db2.gz RAVIXRLESYFLBO-UHFFFAOYSA-N 1 2 278.400 1.736 50 0 CDAALO CCN(CC)C(=O)CN(C)c1cc(N2CCCC2)[nH+]cn1 ZINC000192266752 358185182 /nfs/dbraw/zinc/18/51/82/358185182.db2.gz GUZORKJOLQKWGJ-UHFFFAOYSA-N 1 2 291.399 1.381 50 0 CDAALO CCN(CC)C(=O)CN(C)c1cc(N2CCCC2)nc[nH+]1 ZINC000192266752 358185186 /nfs/dbraw/zinc/18/51/86/358185186.db2.gz GUZORKJOLQKWGJ-UHFFFAOYSA-N 1 2 291.399 1.381 50 0 CDAALO Cc1cccc(C)c1NC(=O)C[NH+]1CCC(O)CC1 ZINC000012937319 366414044 /nfs/dbraw/zinc/41/40/44/366414044.db2.gz QEVHUWCUQSSQKI-UHFFFAOYSA-N 1 2 262.353 1.699 50 0 CDAALO Cc1cnc(C)c(N2CCN(Cc3[nH+]ccn3C)CC2)n1 ZINC000195563806 358565537 /nfs/dbraw/zinc/56/55/37/358565537.db2.gz KTIIEBDLHMRYDI-UHFFFAOYSA-N 1 2 286.383 1.149 50 0 CDAALO C[C@@H](Cn1cncn1)Nc1cc(N2CCCCC2)nc[nH+]1 ZINC000195575123 358567161 /nfs/dbraw/zinc/56/71/61/358567161.db2.gz BYEQGLZDWHARSX-LBPRGKRZSA-N 1 2 287.371 1.559 50 0 CDAALO C[C@@H](Cn1cncn1)Nc1cc(N2CCCCC2)[nH+]cn1 ZINC000195575123 358567166 /nfs/dbraw/zinc/56/71/66/358567166.db2.gz BYEQGLZDWHARSX-LBPRGKRZSA-N 1 2 287.371 1.559 50 0 CDAALO COc1ccc([C@H](C(=O)[O-])[N@H+](C)CCn2cc[nH+]c2)cn1 ZINC000095365644 358686775 /nfs/dbraw/zinc/68/67/75/358686775.db2.gz DQTFLZGGINCRLS-CYBMUJFWSA-N 1 2 290.323 1.044 50 0 CDAALO COc1ccc([C@H](C(=O)[O-])[N@@H+](C)CCn2cc[nH+]c2)cn1 ZINC000095365644 358686779 /nfs/dbraw/zinc/68/67/79/358686779.db2.gz DQTFLZGGINCRLS-CYBMUJFWSA-N 1 2 290.323 1.044 50 0 CDAALO CCCc1ncncc1C(=O)NCCCn1cc[nH+]c1 ZINC000215834390 358905508 /nfs/dbraw/zinc/90/55/08/358905508.db2.gz OBXWLZULOIPNPK-UHFFFAOYSA-N 1 2 273.340 1.446 50 0 CDAALO COCC(=O)N1CCC[N@H+](Cc2ccncc2Cl)CC1 ZINC000216229700 358932583 /nfs/dbraw/zinc/93/25/83/358932583.db2.gz JIBGLUKZDODQFC-UHFFFAOYSA-N 1 2 297.786 1.416 50 0 CDAALO COCC(=O)N1CCC[N@@H+](Cc2ccncc2Cl)CC1 ZINC000216229700 358932585 /nfs/dbraw/zinc/93/25/85/358932585.db2.gz JIBGLUKZDODQFC-UHFFFAOYSA-N 1 2 297.786 1.416 50 0 CDAALO COc1ccc(-c2ncc(C[NH+]3CCOCC3)cn2)cc1 ZINC000216441897 358945765 /nfs/dbraw/zinc/94/57/65/358945765.db2.gz OIHUWXWEPWRBRD-UHFFFAOYSA-N 1 2 285.347 1.984 50 0 CDAALO COCCn1cc[nH+]c1CN(C)Cc1c[nH]nc1C ZINC000216509117 358948444 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/nfs/dbraw/zinc/91/28/33/358912833.db2.gz FJQCSZOUINBKQE-CQSZACIVSA-N 1 2 255.321 1.798 50 0 CDAALO Cc1c[nH]c(CN(C)C(=O)c2c(C)nn(C)c2C)[nH+]1 ZINC000216321642 358937144 /nfs/dbraw/zinc/93/71/44/358937144.db2.gz FKJVMRMEGAGTBL-UHFFFAOYSA-N 1 2 261.329 1.341 50 0 CDAALO CN(CCCc1[nH+]ccn1C)C(=O)c1cccc(N)n1 ZINC000221299961 359229694 /nfs/dbraw/zinc/22/96/94/359229694.db2.gz TVEBGOJRAKCSCB-UHFFFAOYSA-N 1 2 273.340 1.102 50 0 CDAALO CCCn1cc[nH+]c1CNC(=O)[C@H]1CCC[C@@H](O)C1 ZINC000222999198 359391783 /nfs/dbraw/zinc/39/17/83/359391783.db2.gz QWXSIXHDAYFCKC-NWDGAFQWSA-N 1 2 265.357 1.460 50 0 CDAALO O=C(C[NH+]1CCC2(CC1)OCCO2)Nc1cccc(F)c1 ZINC000028076982 359523429 /nfs/dbraw/zinc/52/34/29/359523429.db2.gz BKNZEYXJXQMILY-UHFFFAOYSA-N 1 2 294.326 1.603 50 0 CDAALO CCn1cc([C@H]2CSCC[N@@H+]2CC(=O)N(C)C)cn1 ZINC000408514973 359904613 /nfs/dbraw/zinc/90/46/13/359904613.db2.gz MFMAJLDOVUXRIF-GFCCVEGCSA-N 1 2 282.413 1.081 50 0 CDAALO CCn1cc([C@H]2CSCC[N@H+]2CC(=O)N(C)C)cn1 ZINC000408514973 359904616 /nfs/dbraw/zinc/90/46/16/359904616.db2.gz MFMAJLDOVUXRIF-GFCCVEGCSA-N 1 2 282.413 1.081 50 0 CDAALO Cc1n[nH]c(C)c1CCCNC(=O)[C@@H](C)n1cc[nH+]c1 ZINC000426492933 360676513 /nfs/dbraw/zinc/67/65/13/360676513.db2.gz OULWNUKJINMSTI-GFCCVEGCSA-N 1 2 275.356 1.533 50 0 CDAALO CC[C@H](NC(=O)c1cc(C)[nH]c(=O)c1)c1[nH]cc(C)[nH+]1 ZINC000216230586 189702015 /nfs/dbraw/zinc/70/20/15/189702015.db2.gz PUAQARBMFZGRFK-NSHDSACASA-N 1 2 274.324 1.596 50 0 CDAALO COC(=O)[C@@H]1[C@H]2CCC[C@H]2C[N@@H+]1Cc1cncnc1 ZINC000248822056 367662170 /nfs/dbraw/zinc/66/21/70/367662170.db2.gz JMANCHFXQNKAAH-AVGNSLFASA-N 1 2 261.325 1.250 50 0 CDAALO COC(=O)[C@@H]1[C@H]2CCC[C@H]2C[N@H+]1Cc1cncnc1 ZINC000248822056 367662175 /nfs/dbraw/zinc/66/21/75/367662175.db2.gz JMANCHFXQNKAAH-AVGNSLFASA-N 1 2 261.325 1.250 50 0 CDAALO COC(=O)NC[C@H](c1ccco1)[NH+]1CCSCC1 ZINC000253398482 373686821 /nfs/dbraw/zinc/68/68/21/373686821.db2.gz HGCPYRYZPXLYRA-SNVBAGLBSA-N 1 2 270.354 1.726 50 0 CDAALO COCc1[nH+]cc(C)n1CCNC(=O)c1ccoc1 ZINC000253402097 373690061 /nfs/dbraw/zinc/69/00/61/373690061.db2.gz GANLVUHZEXZUFD-UHFFFAOYSA-N 1 2 263.297 1.361 50 0 CDAALO Cn1cccc1C(=O)N[C@@H](c1[nH+]ccn1C)C1CC1 ZINC000341724519 373940321 /nfs/dbraw/zinc/94/03/21/373940321.db2.gz ZYIFPIFIXZCZIE-GFCCVEGCSA-N 1 2 258.325 1.640 50 0 CDAALO COc1ncnc(N)c1CNc1ccc(-n2cc[nH+]c2)cc1 ZINC000095428533 374928187 /nfs/dbraw/zinc/92/81/87/374928187.db2.gz OHXIPPUMYNWVCD-UHFFFAOYSA-N 1 2 296.334 1.865 50 0 CDAALO COCCN(CCS(C)(=O)=O)c1[nH]c2ccccc2[nH+]1 ZINC000095438697 374939399 /nfs/dbraw/zinc/93/93/99/374939399.db2.gz SAWIACCJTAEDGV-UHFFFAOYSA-N 1 2 297.380 1.060 50 0 CDAALO CC(C)N1CC[C@@H](SCC[NH+]2CCOCC2)C1=O ZINC000095446224 374946000 /nfs/dbraw/zinc/94/60/00/374946000.db2.gz KBIUWAIFHJGYGK-GFCCVEGCSA-N 1 2 272.414 1.061 50 0 CDAALO Clc1snnc1CN1CCn2cc[nH+]c2C1 ZINC000097201300 375155445 /nfs/dbraw/zinc/15/54/45/375155445.db2.gz UQRCFCNHXOVSMC-UHFFFAOYSA-N 1 2 255.734 1.404 50 0 CDAALO CCC1(CC)[C@H](NC(=O)Cn2cc[nH+]c2)[C@H](C)[C@H]1OC ZINC000245289791 378047358 /nfs/dbraw/zinc/04/73/58/378047358.db2.gz FEEMKSHXMUKGFH-IACUBPJLSA-N 1 2 279.384 1.839 50 0 CDAALO CCCCNC(=O)Cc1noc(C[N@H+](CC)C2CC2)n1 ZINC000095350323 184949458 /nfs/dbraw/zinc/94/94/58/184949458.db2.gz MXKCFUDAVNIHEI-UHFFFAOYSA-N 1 2 280.372 1.513 50 0 CDAALO CCCCNC(=O)Cc1noc(C[N@@H+](CC)C2CC2)n1 ZINC000095350323 184949459 /nfs/dbraw/zinc/94/94/59/184949459.db2.gz MXKCFUDAVNIHEI-UHFFFAOYSA-N 1 2 280.372 1.513 50 0 CDAALO Cc1cnc(C[NH+]2CCC(O)(C(F)(F)F)CC2)o1 ZINC000095442034 390956475 /nfs/dbraw/zinc/95/64/75/390956475.db2.gz UMSHTAJIEBXVTL-UHFFFAOYSA-N 1 2 264.247 1.872 50 0 CDAALO CC(C)n1c[nH+]cc1CN1C[C@H]([NH+](C)C)C[C@H]1C(=O)[O-] ZINC000097243635 390916572 /nfs/dbraw/zinc/91/65/72/390916572.db2.gz FROUQZXKGJDAOJ-YPMHNXCESA-N 1 2 280.372 1.053 50 0 CDAALO C[NH+](C)CC(=O)N1C[C@H]2CCC(=O)c3cccc1c32 ZINC000188869403 391056077 /nfs/dbraw/zinc/05/60/77/391056077.db2.gz JCKCBHGCPFGWGX-SNVBAGLBSA-N 1 2 258.321 1.655 50 0 CDAALO CO[C@@H]1C[C@@H](c2n[nH]c(C)n2)N(c2[nH+]cnc3[nH]ccc32)C1 ZINC000284661552 393194045 /nfs/dbraw/zinc/19/40/45/393194045.db2.gz XVPZVJPJCMGWDQ-KOLCDFICSA-N 1 2 299.338 1.351 50 0 CDAALO C[C@@H]1C[C@@H]1N1C[C@H](Nc2nc[nH+]c(N)c2Cl)CC1=O ZINC000372967597 160161567 /nfs/dbraw/zinc/16/15/67/160161567.db2.gz OASGNRZBMIGLEO-PRJMDXOYSA-N 1 2 281.747 1.133 50 0 CDAALO C[C@@H]1C[C@@H]1N1C[C@H](Nc2[nH+]cnc(N)c2Cl)CC1=O ZINC000372967597 160161568 /nfs/dbraw/zinc/16/15/68/160161568.db2.gz OASGNRZBMIGLEO-PRJMDXOYSA-N 1 2 281.747 1.133 50 0 CDAALO C[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCn2cc[nH+]c2C1 ZINC000097201649 287160849 /nfs/dbraw/zinc/16/08/49/287160849.db2.gz UKNOOAABXREFNF-NSHDSACASA-N 1 2 295.346 1.696 50 0 CDAALO CCCN1C(=O)C[C@@H](Nc2ccc([NH+](C)C)cc2)C1=O ZINC000004317717 169957339 /nfs/dbraw/zinc/95/73/39/169957339.db2.gz RBTUTAHZJMPQMZ-CYBMUJFWSA-N 1 2 275.352 1.702 50 0 CDAALO C[C@@H](C(=O)Nc1sccc1C(N)=O)[NH+]1CCCCC1 ZINC000008119013 170319848 /nfs/dbraw/zinc/31/98/48/170319848.db2.gz NUZRMTQKJDXGHP-VIFPVBQESA-N 1 2 281.381 1.660 50 0 CDAALO Cc1cccc(C)c1N1C(=[NH2+])S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000009111113 170363749 /nfs/dbraw/zinc/36/37/49/170363749.db2.gz HJINWSAHOZUGTD-WDEREUQCSA-N 1 2 296.417 1.957 50 0 CDAALO CCOC(=O)CN1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000020167653 171040908 /nfs/dbraw/zinc/04/09/08/171040908.db2.gz ZONKOXOHXCTGAC-UHFFFAOYSA-N 1 2 280.343 1.506 50 0 CDAALO Cc1[nH+]c(CNC(=O)c2cccc3nccnc32)n(C)c1C ZINC000020998976 171284225 /nfs/dbraw/zinc/28/42/25/171284225.db2.gz HGFVJNAYFDBOHE-UHFFFAOYSA-N 1 2 295.346 1.910 50 0 CDAALO CCCC(=O)Nc1ccccc1C(=O)N1CC[NH+](C)CC1 ZINC000022466792 171388915 /nfs/dbraw/zinc/38/89/15/171388915.db2.gz DCPCKVLNZKPUGN-UHFFFAOYSA-N 1 2 289.379 1.813 50 0 CDAALO CN(C)c1[nH+]cccc1CNC(=O)COc1ccccc1 ZINC000032687113 171744665 /nfs/dbraw/zinc/74/46/65/171744665.db2.gz JZEBIYANJMRIKK-UHFFFAOYSA-N 1 2 285.347 1.843 50 0 CDAALO Nc1cc(N2C[C@H]3[C@@H](C2)C2CCC3CC2)nc(N)[nH+]1 ZINC000071730341 176255919 /nfs/dbraw/zinc/25/59/19/176255919.db2.gz ZCFJPEAEFKJGFN-HWACXVBKSA-N 1 2 259.357 1.513 50 0 CDAALO Nc1cc(N2C[C@H]3[C@@H](C2)C2CCC3CC2)[nH+]c(N)n1 ZINC000071730341 176255920 /nfs/dbraw/zinc/25/59/20/176255920.db2.gz ZCFJPEAEFKJGFN-HWACXVBKSA-N 1 2 259.357 1.513 50 0 CDAALO Cc1cn2c([nH+]1)CC[C@@H](NC(=O)c1ccoc1C)C2 ZINC000072278930 176358040 /nfs/dbraw/zinc/35/80/40/176358040.db2.gz NFPYFRAOSIFSFF-LLVKDONJSA-N 1 2 259.309 1.838 50 0 CDAALO CC12CN3CC(c4ccccc4)(C[N@H+](C1)C3(C)C)[C@H]2O ZINC000072332953 176370362 /nfs/dbraw/zinc/37/03/62/176370362.db2.gz UIXHPYQGCZKIDW-OOHWJJMZSA-N 1 2 272.392 1.673 50 0 biogenic CDAALO CC12CN3CC(c4ccccc4)(C[N@@H+](C1)C3(C)C)[C@H]2O ZINC000072332953 176370363 /nfs/dbraw/zinc/37/03/63/176370363.db2.gz UIXHPYQGCZKIDW-OOHWJJMZSA-N 1 2 272.392 1.673 50 0 biogenic CDAALO CC(=O)NCC1CCN(c2nc[nH+]c(C)c2C)CC1 ZINC000077377513 177260286 /nfs/dbraw/zinc/26/02/86/177260286.db2.gz SDPFMXYLAGBVFR-UHFFFAOYSA-N 1 2 262.357 1.446 50 0 CDAALO O=C(C1CCOCC1)N1CCC[C@H](c2[nH]cc[nH+]2)C1 ZINC000077387141 177262358 /nfs/dbraw/zinc/26/23/58/177262358.db2.gz WKCSOUKUUIYFES-LBPRGKRZSA-N 1 2 263.341 1.542 50 0 CDAALO C[C@@H]1CCC[N@H+](CN2c3ccccc3C(=O)C2=O)C1 ZINC000057462875 287354593 /nfs/dbraw/zinc/35/45/93/287354593.db2.gz YYXPSJQEBJOVPN-LLVKDONJSA-N 1 2 258.321 1.905 50 0 CDAALO C[C@@H]1CCC[N@@H+](CN2c3ccccc3C(=O)C2=O)C1 ZINC000057462875 287354594 /nfs/dbraw/zinc/35/45/94/287354594.db2.gz YYXPSJQEBJOVPN-LLVKDONJSA-N 1 2 258.321 1.905 50 0 CDAALO C[C@@H](c1nnnn1C)[NH+]1CCC(C(F)(F)F)CC1 ZINC000189475851 279949525 /nfs/dbraw/zinc/94/95/25/279949525.db2.gz MJVWSBWIOAMNRE-ZETCQYMHSA-N 1 2 263.267 1.545 50 0 CDAALO CCc1ccccc1N1C(=[NH2+])S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000005478509 288587044 /nfs/dbraw/zinc/58/70/44/288587044.db2.gz FZTCXFXPLXJFEK-RYUDHWBXSA-N 1 2 296.417 1.903 50 0 CDAALO C[C@@H]1[C@H]([NH+]2CCOCC2)CCN1C(=O)c1cncs1 ZINC000291027497 289048234 /nfs/dbraw/zinc/04/82/34/289048234.db2.gz VVPRHLRACGBNRJ-GHMZBOCLSA-N 1 2 281.381 1.078 50 0 CDAALO NC(=O)[C@@H]1Cc2ccccc2C[N@@H+]1Cc1ccccn1 ZINC000080302177 295133455 /nfs/dbraw/zinc/13/34/55/295133455.db2.gz YSCKHEPYISTUTJ-HNNXBMFYSA-N 1 2 267.332 1.494 50 0 CDAALO NC(=O)[C@@H]1Cc2ccccc2C[N@H+]1Cc1ccccn1 ZINC000080302177 295133457 /nfs/dbraw/zinc/13/34/57/295133457.db2.gz YSCKHEPYISTUTJ-HNNXBMFYSA-N 1 2 267.332 1.494 50 0 CDAALO O=C(C[NH+]1Cc2ccccc2C1)NC[C@@H]1CCOC1 ZINC000534642485 328329074 /nfs/dbraw/zinc/32/90/74/328329074.db2.gz VYHUHGVBNGMLRE-LBPRGKRZSA-N 1 2 260.337 1.155 50 0 CDAALO Cc1ocnc1C(=O)N[C@H](c1[nH+]ccn1C)C1CC1 ZINC000534661923 328349793 /nfs/dbraw/zinc/34/97/93/328349793.db2.gz ORYNVEHTDGRYGB-NSHDSACASA-N 1 2 260.297 1.598 50 0 CDAALO CN(C[C@@H](O)C(F)(F)F)c1[nH]c2ccccc2[nH+]1 ZINC000097141616 482458530 /nfs/dbraw/zinc/45/85/30/482458530.db2.gz CKDPXKNZEXMWEP-SECBINFHSA-N 1 2 259.231 1.922 50 0 CDAALO CCN(C)c1cc(N[C@H]2CCOC[C@@H]2OC)[nH+]cn1 ZINC001704330398 1177690419 /nfs/dbraw/zinc/69/04/19/1177690419.db2.gz IKPLFKCPYVSPKB-QWRGUYRKSA-N 1 2 266.345 1.149 50 0 CDAALO CCN(C)c1cc(N[C@H]2CCOC[C@@H]2OC)nc[nH+]1 ZINC001704330398 1177690421 /nfs/dbraw/zinc/69/04/21/1177690421.db2.gz IKPLFKCPYVSPKB-QWRGUYRKSA-N 1 2 266.345 1.149 50 0 CDAALO Cn1cc[nH+]c1CCNC(=O)CSCC1CC1 ZINC001704348497 1177697059 /nfs/dbraw/zinc/69/70/59/1177697059.db2.gz WAHCMARLBRLZNL-UHFFFAOYSA-N 1 2 253.371 1.222 50 0 CDAALO Cc1ccc2ncccc2c1-c1cc(N)nc(N)[nH+]1 ZINC000426555514 797034527 /nfs/dbraw/zinc/03/45/27/797034527.db2.gz LRHDWPSZODWFKX-UHFFFAOYSA-N 1 2 251.293 1.825 50 0 CDAALO CC(C)[C@H](O)C[NH+]1CC(O)(c2ccc(Cl)cc2)C1 ZINC000852019701 896352501 /nfs/dbraw/zinc/35/25/01/896352501.db2.gz DQKFPDHTBBVWES-CYBMUJFWSA-N 1 2 269.772 1.860 50 0 CDAALO c1cn(-c2ccc(-n3cncn3)cc2)c([C@H]2CCOC2)[nH+]1 ZINC000072143087 936652728 /nfs/dbraw/zinc/65/27/28/936652728.db2.gz JOENNBNTCRBLST-LBPRGKRZSA-N 1 2 281.319 1.957 50 0 CDAALO CCc1cc(N2CCN(CCc3[nH]cc[nH+]3)CC2)ncn1 ZINC000823557528 925710211 /nfs/dbraw/zinc/71/02/11/925710211.db2.gz SRKZRDQEDJMZGR-UHFFFAOYSA-N 1 2 286.383 1.127 50 0 CDAALO Cc1cccnc1CNC(=O)C[N@@H+](C)Cc1ccccn1 ZINC000827825765 925971251 /nfs/dbraw/zinc/97/12/51/925971251.db2.gz LXNOLDGGHSDZPA-UHFFFAOYSA-N 1 2 284.363 1.533 50 0 CDAALO Cc1cccnc1CNC(=O)C[N@H+](C)Cc1ccccn1 ZINC000827825765 925971259 /nfs/dbraw/zinc/97/12/59/925971259.db2.gz LXNOLDGGHSDZPA-UHFFFAOYSA-N 1 2 284.363 1.533 50 0 CDAALO Cc1cc(NCc2n[nH]c(=O)[nH]2)nc(N2CCCCC2)[nH+]1 ZINC001506423315 975159877 /nfs/dbraw/zinc/15/98/77/975159877.db2.gz VRZSOUOAXUNGQQ-UHFFFAOYSA-N 1 2 289.343 1.211 50 0 CDAALO O=C(NCc1c[nH+]cn1C1CC1)c1ccc2n[nH]nc2c1 ZINC000219844545 230396925 /nfs/dbraw/zinc/39/69/25/230396925.db2.gz DBUVWLAAFWSESF-UHFFFAOYSA-N 1 2 282.307 1.419 50 0 CDAALO COCCc1nc(CCc2[nH]c3ccccc3[nH+]2)n(C)n1 ZINC000095525689 185003963 /nfs/dbraw/zinc/00/39/63/185003963.db2.gz UGWZGTYISWATIK-UHFFFAOYSA-N 1 2 285.351 1.666 50 0 CDAALO CC[C@H]1C[N@H+](Cc2cncnc2)C[C@]2(CCOC2)O1 ZINC000241132957 361751181 /nfs/dbraw/zinc/75/11/81/361751181.db2.gz 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/nfs/dbraw/zinc/90/69/92/361906992.db2.gz NABHKWNIVLAUPW-UHFFFAOYSA-N 1 2 258.325 1.694 50 0 CDAALO CN(Cc1ccco1)c1ncnc2c1C[N@@H+](C)CC2 ZINC000065473955 361906995 /nfs/dbraw/zinc/90/69/95/361906995.db2.gz NABHKWNIVLAUPW-UHFFFAOYSA-N 1 2 258.325 1.694 50 0 CDAALO CN(C)c1cc(CNC(=O)c2ccccn2)cc[nH+]1 ZINC000036398585 362071328 /nfs/dbraw/zinc/07/13/28/362071328.db2.gz WKZBGVYAJKZDDB-UHFFFAOYSA-N 1 2 256.309 1.473 50 0 CDAALO O=C1NCC[N@H+](C[C@@H]2CCCCO2)[C@H]1c1cccs1 ZINC000084437072 362263490 /nfs/dbraw/zinc/26/34/90/362263490.db2.gz ZWDCLBOWWDHIPQ-AAEUAGOBSA-N 1 2 280.393 1.790 50 0 CDAALO O=C1NCC[N@@H+](C[C@@H]2CCCCO2)[C@H]1c1cccs1 ZINC000084437072 362263495 /nfs/dbraw/zinc/26/34/95/362263495.db2.gz ZWDCLBOWWDHIPQ-AAEUAGOBSA-N 1 2 280.393 1.790 50 0 CDAALO COC[C@@H]1C[N@H+](Cc2ccccc2OC)CCO1 ZINC000093529290 362296764 /nfs/dbraw/zinc/29/67/64/362296764.db2.gz ZSXWLWANMBKRGV-ZDUSSCGKSA-N 1 2 251.326 1.542 50 0 CDAALO COC[C@@H]1C[N@@H+](Cc2ccccc2OC)CCO1 ZINC000093529290 362296768 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/nfs/dbraw/zinc/08/28/93/359082893.db2.gz IVBZCMSOGWPACW-AAEUAGOBSA-N 1 2 261.321 1.497 50 0 CDAALO COC(=O)[C@H]1C[N@@H+](Cc2ccccc2)C[C@H](C)C1=O ZINC000055378732 359082898 /nfs/dbraw/zinc/08/28/98/359082898.db2.gz IVBZCMSOGWPACW-AAEUAGOBSA-N 1 2 261.321 1.497 50 0 CDAALO CCCn1cc[nH+]c1CNC(=O)c1ccc(OC)o1 ZINC000219710661 359116317 /nfs/dbraw/zinc/11/63/17/359116317.db2.gz QVSAAFXVDLJXCL-UHFFFAOYSA-N 1 2 263.297 1.825 50 0 CDAALO Cn1cccc1C(=O)N1CCC[C@H](Cn2cc[nH+]c2)C1 ZINC000222895731 359381651 /nfs/dbraw/zinc/38/16/51/359381651.db2.gz OTDIEXZBMYUFNK-CYBMUJFWSA-N 1 2 272.352 1.774 50 0 CDAALO Cc1nc(N)ncc1C(=O)N[C@@H](c1[nH+]ccn1C)C(C)C ZINC000223512359 359430995 /nfs/dbraw/zinc/43/09/95/359430995.db2.gz JDICHDXXHWIGNG-LLVKDONJSA-N 1 2 288.355 1.228 50 0 CDAALO CC(C)[N@H+](C)Cc1nc(-c2ccc(=O)n(C)c2)no1 ZINC000277887273 366678027 /nfs/dbraw/zinc/67/80/27/366678027.db2.gz GYVAELPHGNLELZ-UHFFFAOYSA-N 1 2 262.313 1.276 50 0 CDAALO CC(C)[N@@H+](C)Cc1nc(-c2ccc(=O)n(C)c2)no1 ZINC000277887273 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50 0 CDAALO CCCCc1[nH]c(CN2CCC[C@]3(CNC(=O)O3)C2)c[nH+]1 ZINC000072423883 357833737 /nfs/dbraw/zinc/83/37/37/357833737.db2.gz XQNKSJOVOUXLFT-HNNXBMFYSA-N 1 2 292.383 1.827 50 0 CDAALO CCCCc1[nH]cc(CN2CCC[C@]3(CNC(=O)O3)C2)[nH+]1 ZINC000072423883 357833740 /nfs/dbraw/zinc/83/37/40/357833740.db2.gz XQNKSJOVOUXLFT-HNNXBMFYSA-N 1 2 292.383 1.827 50 0 CDAALO CC[N@H+](Cc1c(F)c(F)ccc1OC)[C@H]1COC[C@@H]1O ZINC000097527308 358782325 /nfs/dbraw/zinc/78/23/25/358782325.db2.gz HKUHPNVLQNCOHD-RYUDHWBXSA-N 1 2 287.306 1.555 50 0 CDAALO CC[N@@H+](Cc1c(F)c(F)ccc1OC)[C@H]1COC[C@@H]1O ZINC000097527308 358782326 /nfs/dbraw/zinc/78/23/26/358782326.db2.gz HKUHPNVLQNCOHD-RYUDHWBXSA-N 1 2 287.306 1.555 50 0 CDAALO O=C(NCCc1c[nH+]c[nH]1)c1cccc(-c2cn[nH]c2)c1 ZINC000097732561 358795549 /nfs/dbraw/zinc/79/55/49/358795549.db2.gz VSUIPVLCCXGVIG-UHFFFAOYSA-N 1 2 281.319 1.772 50 0 CDAALO O=C(NCCc1c[nH]c[nH+]1)c1cccc(-c2cn[nH]c2)c1 ZINC000097732561 358795555 /nfs/dbraw/zinc/79/55/55/358795555.db2.gz 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/nfs/dbraw/zinc/05/37/15/360053715.db2.gz MXCHOZYMCRNFPQ-NSHDSACASA-N 1 2 259.313 1.271 50 0 CDAALO COCCn1c[nH+]cc1CNC(=O)CC1=CCCC1 ZINC000426514656 360679003 /nfs/dbraw/zinc/67/90/03/360679003.db2.gz MPKAVXFPSUWUHW-UHFFFAOYSA-N 1 2 263.341 1.646 50 0 CDAALO COc1cc(C(=O)NCCc2c[nH+]c[nH]2)c2ccccc2n1 ZINC000426661229 360692997 /nfs/dbraw/zinc/69/29/97/360692997.db2.gz KLQJTBALFMVKST-UHFFFAOYSA-N 1 2 296.330 1.939 50 0 CDAALO COc1cc(C(=O)NCCc2c[nH]c[nH+]2)c2ccccc2n1 ZINC000426661229 360693001 /nfs/dbraw/zinc/69/30/01/360693001.db2.gz KLQJTBALFMVKST-UHFFFAOYSA-N 1 2 296.330 1.939 50 0 CDAALO COC(=O)[C@@H]1[C@@H]2CCC[C@H]2C[N@@H+]1Cc1cncs1 ZINC000248775585 364913343 /nfs/dbraw/zinc/91/33/43/364913343.db2.gz BBNFLKYSXAEYTC-WCQGTBRESA-N 1 2 266.366 1.917 50 0 CDAALO COC(=O)[C@@H]1[C@@H]2CCC[C@H]2C[N@H+]1Cc1cncs1 ZINC000248775585 364913351 /nfs/dbraw/zinc/91/33/51/364913351.db2.gz BBNFLKYSXAEYTC-WCQGTBRESA-N 1 2 266.366 1.917 50 0 CDAALO c1cc(O[C@@H]2CCN(Cc3nnnn3C3CC3)C2)cc[nH+]1 ZINC000089884982 366954508 /nfs/dbraw/zinc/95/45/08/366954508.db2.gz HZSZLMXBGYMUAZ-CYBMUJFWSA-N 1 2 286.339 1.056 50 0 CDAALO CCCS(=O)(=O)CCN1CCCC[C@@H]1c1[nH]cc[nH+]1 ZINC000089960354 366985686 /nfs/dbraw/zinc/98/56/86/366985686.db2.gz FIRQEOIDBOAUEQ-GFCCVEGCSA-N 1 2 285.413 1.762 50 0 CDAALO CCOCC(=O)N1CCC[C@@H](Oc2cc[nH+]cc2)C1 ZINC000575608120 370624868 /nfs/dbraw/zinc/62/48/68/370624868.db2.gz WPKGGMLDICWCLW-CYBMUJFWSA-N 1 2 264.325 1.488 50 0 CDAALO CC[C@@H](OC)C(=O)Nc1ccccc1C[NH+]1CCOCC1 ZINC000299318637 372534112 /nfs/dbraw/zinc/53/41/12/372534112.db2.gz DWVQKBGWCJSTQH-OAHLLOKOSA-N 1 2 292.379 1.882 50 0 CDAALO CCn1c(C)nnc1C[N@@H+]1CCC[C@@H](c2nc(C)no2)C1 ZINC000195100447 372935759 /nfs/dbraw/zinc/93/57/59/372935759.db2.gz RUHJLYKFPVLIHL-GFCCVEGCSA-N 1 2 290.371 1.677 50 0 CDAALO CCn1c(C)nnc1C[N@H+]1CCC[C@@H](c2nc(C)no2)C1 ZINC000195100447 372935770 /nfs/dbraw/zinc/93/57/70/372935770.db2.gz RUHJLYKFPVLIHL-GFCCVEGCSA-N 1 2 290.371 1.677 50 0 CDAALO C[N@H+](Cc1ccon1)CC(C)(C)CN1CCOCC1 ZINC000124171042 374765806 /nfs/dbraw/zinc/76/58/06/374765806.db2.gz RYWPUOWCZKXOSK-UHFFFAOYSA-N 1 2 267.373 1.465 50 0 CDAALO C[N@@H+](Cc1ccon1)CC(C)(C)CN1CCOCC1 ZINC000124171042 374765810 /nfs/dbraw/zinc/76/58/10/374765810.db2.gz RYWPUOWCZKXOSK-UHFFFAOYSA-N 1 2 267.373 1.465 50 0 CDAALO Cc1cc(NC(=O)[C@H](C)N2CCn3cc[nH+]c3C2)no1 ZINC000097201408 375154466 /nfs/dbraw/zinc/15/44/66/375154466.db2.gz CVJWYQIXAVVJOJ-JTQLQIEISA-N 1 2 275.312 1.022 50 0 CDAALO COc1ccccc1COC[C@H](O)C[NH+]1CCC(=O)CC1 ZINC000002641658 375284522 /nfs/dbraw/zinc/28/45/22/375284522.db2.gz FZEPWVJULIUFNI-OAHLLOKOSA-N 1 2 293.363 1.238 50 0 CDAALO CC(=O)Cn1c(C[NH+]2CCCC2)nc2ccccc2c1=O ZINC000003301006 375634459 /nfs/dbraw/zinc/63/44/59/375634459.db2.gz RQNKCBRRNWRHBY-UHFFFAOYSA-N 1 2 285.347 1.581 50 0 CDAALO CCOC(=O)C[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000039249929 184544965 /nfs/dbraw/zinc/54/49/65/184544965.db2.gz WZFOBUJYPANZMG-CQSZACIVSA-N 1 2 263.337 1.841 50 0 CDAALO CCOC(=O)C[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000039249929 184544966 /nfs/dbraw/zinc/54/49/66/184544966.db2.gz WZFOBUJYPANZMG-CQSZACIVSA-N 1 2 263.337 1.841 50 0 CDAALO COCC(=O)N1CC[NH+](Cc2ccc([C@@H]3C[C@@H]3C)o2)CC1 ZINC000096489644 533061429 /nfs/dbraw/zinc/06/14/29/533061429.db2.gz PLHUOPBOWYRAQA-GXTWGEPZSA-N 1 2 292.379 1.694 50 0 CDAALO O=C1[C@@H]2C[C@@H]3CCCC[C@H]3N2C(=O)N1CCn1cc[nH+]c1 ZINC000252516690 296422933 /nfs/dbraw/zinc/42/29/33/296422933.db2.gz VYCADIYRBPYHQB-XQQFMLRXSA-N 1 2 288.351 1.478 50 0 CDAALO COc1c(C)c[nH+]c(CSc2n[nH]c(=O)n2C)c1C ZINC000096412921 390511017 /nfs/dbraw/zinc/51/10/17/390511017.db2.gz BTUWEDBPHNCEMP-UHFFFAOYSA-N 1 2 280.353 1.421 50 0 CDAALO O=C(NC1CC[NH+](Cc2nccn2C(F)F)CC1)C1CC1 ZINC000030287364 390949931 /nfs/dbraw/zinc/94/99/31/390949931.db2.gz AOWPFQAPUWXLGI-UHFFFAOYSA-N 1 2 298.337 1.769 50 0 CDAALO Cc1cc(C(=O)N[C@@H](C)c2[nH+]ccn2C)ns1 ZINC000585113922 391380014 /nfs/dbraw/zinc/38/00/14/391380014.db2.gz YSVHXDYGKLFDPP-QMMMGPOBSA-N 1 2 250.327 1.676 50 0 CDAALO C/C=C/C=C\C(=O)NCC(C)(C)[NH+]1CCS(=O)CC1 ZINC000096298461 393174172 /nfs/dbraw/zinc/17/41/72/393174172.db2.gz BJLHTGFPOAPNLH-DEQVHDEQSA-N 1 2 284.425 1.078 50 0 CDAALO Cc1nc([C@H]2CCCCN2c2[nH+]cnc3c2cnn3C)no1 ZINC000089718189 135060125 /nfs/dbraw/zinc/06/01/25/135060125.db2.gz JOYXIWRERLOEOI-LLVKDONJSA-N 1 2 299.338 1.786 50 0 CDAALO COc1c2c(c(C(C)=O)c3c1C[N@H+](C)CC3)OCO2 ZINC000020113896 286188293 /nfs/dbraw/zinc/18/82/93/286188293.db2.gz SDIUACANJHMTBM-UHFFFAOYSA-N 1 2 263.293 1.614 50 0 biogenic CDAALO COc1c2c(c(C(C)=O)c3c1C[N@@H+](C)CC3)OCO2 ZINC000020113896 286188294 /nfs/dbraw/zinc/18/82/94/286188294.db2.gz SDIUACANJHMTBM-UHFFFAOYSA-N 1 2 263.293 1.614 50 0 biogenic CDAALO CC(=O)N[C@@H](C(=O)NCc1cn2ccccc2[nH+]1)C(C)C ZINC000007944100 170308831 /nfs/dbraw/zinc/30/88/31/170308831.db2.gz TWABBKMTEWONGE-CQSZACIVSA-N 1 2 288.351 1.111 50 0 CDAALO Cc1nc2ccccc2c(=O)n1CCc1c[nH+]c[nH]1 ZINC000008791974 170355870 /nfs/dbraw/zinc/35/58/70/170355870.db2.gz YEECLDVKKHPZOT-UHFFFAOYSA-N 1 2 254.293 1.671 50 0 biogenic CDAALO Cc1nc2ccccc2c(=O)n1CCc1c[nH]c[nH+]1 ZINC000008791974 170355872 /nfs/dbraw/zinc/35/58/72/170355872.db2.gz YEECLDVKKHPZOT-UHFFFAOYSA-N 1 2 254.293 1.671 50 0 biogenic CDAALO Cc1cc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)no1 ZINC000020353756 171156641 /nfs/dbraw/zinc/15/66/41/171156641.db2.gz JZIKTHABUBEAAL-UHFFFAOYSA-N 1 2 285.347 1.941 50 0 CDAALO COCCN1CC[NH+](CCc2ccccc2F)CC1 ZINC000020905699 171278975 /nfs/dbraw/zinc/27/89/75/171278975.db2.gz YMZIBBMFQBKZFZ-UHFFFAOYSA-N 1 2 266.360 1.632 50 0 CDAALO O=Cc1cn(CC[NH+]2CCOCC2)c2ccccc12 ZINC000022688742 171395633 /nfs/dbraw/zinc/39/56/33/171395633.db2.gz LHARRKUJJINVHC-UHFFFAOYSA-N 1 2 258.321 1.786 50 0 CDAALO Cc1[nH]ncc1C[NH2+][C@H]1CCO[C@@H]1c1cccnc1 ZINC000285052029 196186660 /nfs/dbraw/zinc/18/66/60/196186660.db2.gz OHAMLPSPONWZOF-UONOGXRCSA-N 1 2 258.325 1.733 50 0 CDAALO Cc1ccccc1-n1ncc2c1nc[nH+]c2NC[C@@H](C)O ZINC000035586155 172284643 /nfs/dbraw/zinc/28/46/43/172284643.db2.gz YEDDCBTZHANWAH-LLVKDONJSA-N 1 2 283.335 1.917 50 0 CDAALO OCCNc1nc(N2CCCC2)c2ccccc2[nH+]1 ZINC000041148448 174497770 /nfs/dbraw/zinc/49/77/70/174497770.db2.gz JHFMDTOCOICZOB-UHFFFAOYSA-N 1 2 258.325 1.634 50 0 CDAALO CC[C@@H](OC)C(=O)N1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000063855667 175689085 /nfs/dbraw/zinc/68/90/85/175689085.db2.gz BRLPXPGWINUSCZ-OAHLLOKOSA-N 1 2 294.370 1.895 50 0 CDAALO O=C1CCCN1C1CC[NH+](Cc2nnc(C3CC3)o2)CC1 ZINC000071745439 176258026 /nfs/dbraw/zinc/25/80/26/176258026.db2.gz ZXHYQWJMBIFVOL-UHFFFAOYSA-N 1 2 290.367 1.534 50 0 CDAALO Cc1ccc2c(c1)c(C(=O)N1CCn3c[nH+]cc3C1)nn2C ZINC000072144799 176324787 /nfs/dbraw/zinc/32/47/87/176324787.db2.gz JKMSYUXRHZQFGR-UHFFFAOYSA-N 1 2 295.346 1.734 50 0 CDAALO O=C(NCCn1cc[nH+]c1[C@H]1CCOC1)c1cccnc1 ZINC000072407429 176397918 /nfs/dbraw/zinc/39/79/18/176397918.db2.gz UHHPIWKKELCEOT-ZDUSSCGKSA-N 1 2 286.335 1.212 50 0 CDAALO OCCn1cnc2cc(-n3cc[nH+]c3[C@H]3CCOC3)ccc21 ZINC000077288120 177249379 /nfs/dbraw/zinc/24/93/79/177249379.db2.gz KHDIPYXRQQOOJW-LBPRGKRZSA-N 1 2 298.346 1.718 50 0 CDAALO Clc1ccc(C[NH+]2CCN(c3ncccn3)CC2)cn1 ZINC000052525172 279291784 /nfs/dbraw/zinc/29/17/84/279291784.db2.gz GVASFEILWUNOKB-UHFFFAOYSA-N 1 2 289.770 1.847 50 0 CDAALO [NH3+]Cc1nnc(NCc2nc(C3CCCCC3)no2)o1 ZINC001772708442 1159443699 /nfs/dbraw/zinc/44/36/99/1159443699.db2.gz DBPVSTKGCSDPNA-UHFFFAOYSA-N 1 2 278.316 1.571 50 0 CDAALO CC(C)C1=NO[C@@H](C(=O)NCc2c[nH+]cn2C2CC2)C1 ZINC000670461352 483045346 /nfs/dbraw/zinc/04/53/46/483045346.db2.gz KXMDSGYSFHASOG-CYBMUJFWSA-N 1 2 276.340 1.635 50 0 CDAALO O=C(N1CCC[C@H](c2cc[nH]n2)C1)C1(Cn2cc[nH+]c2)CC1 ZINC000670465558 483056069 /nfs/dbraw/zinc/05/60/69/483056069.db2.gz JFSQKVHEZIWSLJ-ZDUSSCGKSA-N 1 2 299.378 1.793 50 0 CDAALO Cc1nc(N[C@@H](Cc2ccccc2)C(N)=O)cc[nH+]1 ZINC000339215436 527350462 /nfs/dbraw/zinc/35/04/62/527350462.db2.gz AKKCEJGHPAUWEB-LBPRGKRZSA-N 1 2 256.309 1.294 50 0 CDAALO [NH3+]C[C@H](c1ccccc1Cl)[N@@H+]1CC[C@@H](C(=O)[O-])C1 ZINC000242728104 545545163 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/nfs/dbraw/zinc/27/64/50/170276450.db2.gz TXYOZMURJJMTGD-VIFPVBQESA-N 1 2 252.314 1.009 50 0 CDAALO CC[C@@H](CNc1nccnc1N(C)C)[NH+]1CCOCC1 ZINC000534653024 411829720 /nfs/dbraw/zinc/82/97/20/411829720.db2.gz ORBQOWHYHDYOQS-LBPRGKRZSA-N 1 2 279.388 1.065 50 0 CDAALO C[NH+]1CCN(C(=S)C(=O)NC2CCCCC2)CC1 ZINC000020472762 171215950 /nfs/dbraw/zinc/21/59/50/171215950.db2.gz AVZIVJBJDGNJRX-UHFFFAOYSA-N 1 2 269.414 1.010 50 0 CDAALO O=C(CN1CC[NH+](CCO)CC1)c1ccc2ccccc2c1 ZINC000022575408 171392701 /nfs/dbraw/zinc/39/27/01/171392701.db2.gz FSWOWTNYBLSCMH-UHFFFAOYSA-N 1 2 298.386 1.632 50 0 CDAALO [NH3+]C[C@H](c1cccc(F)c1)[N@@H+]1CC[C@H](C(=O)[O-])C1 ZINC000035622873 172304373 /nfs/dbraw/zinc/30/43/73/172304373.db2.gz HUHSLLFICFTBSZ-CMPLNLGQSA-N 1 2 252.289 1.232 50 0 CDAALO [NH3+]C[C@H](c1cccc(F)c1)[N@H+]1CC[C@H](C(=O)[O-])C1 ZINC000035622873 172304374 /nfs/dbraw/zinc/30/43/74/172304374.db2.gz HUHSLLFICFTBSZ-CMPLNLGQSA-N 1 2 252.289 1.232 50 0 CDAALO COC(=O)[C@@H]1CCC[N@@H+]1Cc1ccc(O)c(OC)c1 ZINC000071928225 176301934 /nfs/dbraw/zinc/30/19/34/176301934.db2.gz YCFSASQICLVQSN-NSHDSACASA-N 1 2 265.309 1.538 50 0 CDAALO COC(=O)[C@@H]1CCC[N@H+]1Cc1ccc(O)c(OC)c1 ZINC000071928225 176301935 /nfs/dbraw/zinc/30/19/35/176301935.db2.gz YCFSASQICLVQSN-NSHDSACASA-N 1 2 265.309 1.538 50 0 CDAALO CC(=O)c1cc(C[N@@H+]2CCOC[C@H](CO)C2)cs1 ZINC000077472599 177272254 /nfs/dbraw/zinc/27/22/54/177272254.db2.gz GFAOSCCTCBAMOS-LBPRGKRZSA-N 1 2 269.366 1.391 50 0 CDAALO CC(=O)c1cc(C[N@H+]2CCOC[C@H](CO)C2)cs1 ZINC000077472599 177272255 /nfs/dbraw/zinc/27/22/55/177272255.db2.gz GFAOSCCTCBAMOS-LBPRGKRZSA-N 1 2 269.366 1.391 50 0 CDAALO CC(C)[NH+]1CCN(S(=O)(=O)c2cccc(F)c2)CC1 ZINC000024754912 260128138 /nfs/dbraw/zinc/12/81/38/260128138.db2.gz IMYRCIVAORROMX-UHFFFAOYSA-N 1 2 286.372 1.540 50 0 CDAALO Cn1cc[nH+]c1CCNC(=O)[C@@H](O)c1cccc(Cl)c1 ZINC000218969744 262347938 /nfs/dbraw/zinc/34/79/38/262347938.db2.gz WIEKSCLCBXSJKA-ZDUSSCGKSA-N 1 2 293.754 1.466 50 0 CDAALO Cc1cn2c([nH+]1)CC[C@H](NC(=O)c1occc1C)C2 ZINC000097198458 279002307 /nfs/dbraw/zinc/00/23/07/279002307.db2.gz APBOAYQVNFGULB-NSHDSACASA-N 1 2 259.309 1.838 50 0 CDAALO Cc1cc(C(=O)[O-])cc(N2C[C@H]([NH3+])[C@@H](C3CC3)C2)[nH+]1 ZINC000091780708 301153881 /nfs/dbraw/zinc/15/38/81/301153881.db2.gz GALOPRDVUJPWNW-NEPJUHHUSA-N 1 2 261.325 1.262 50 0 CDAALO CC(C)[C@H](NS(=O)(=O)C1CC1)c1[nH+]ccn1C ZINC000534584948 328315087 /nfs/dbraw/zinc/31/50/87/328315087.db2.gz VRGCYQVHBDQNOI-JTQLQIEISA-N 1 2 257.359 1.199 50 0 CDAALO Cn1cc[nH+]c1[C@H](NC(=O)c1cnn2ccn(C)c12)C1CC1 ZINC000534648264 328343292 /nfs/dbraw/zinc/34/32/92/328343292.db2.gz DDYQWLVWPGEQOI-GFCCVEGCSA-N 1 2 298.350 1.287 50 0 CDAALO Cc1[nH+]ccn1-c1ccc(NC(=O)c2ncccc2O)cn1 ZINC000097165475 567905568 /nfs/dbraw/zinc/90/55/68/567905568.db2.gz WDXAJGRVGVRBEN-UHFFFAOYSA-N 1 2 295.302 1.929 50 0 CDAALO C[C@H](C[C@H](Nc1cccc[nH+]1)n1cncn1)n1cncn1 ZINC000022014256 679142498 /nfs/dbraw/zinc/14/24/98/679142498.db2.gz GNPFBFVJSOTSNB-DGCLKSJQSA-N 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/nfs/dbraw/zinc/10/75/87/185107587.db2.gz WJXCTFJTTMTCBE-UHFFFAOYSA-N 1 2 260.297 1.467 50 0 CDAALO C[N@H+](CC(=O)NCCC[C@@H]1CCOC1)Cc1ccncc1 ZINC000244852686 361866659 /nfs/dbraw/zinc/86/66/59/361866659.db2.gz UWSNOHMZIXSMTP-OAHLLOKOSA-N 1 2 291.395 1.446 50 0 CDAALO C[N@@H+](CC(=O)NCCC[C@@H]1CCOC1)Cc1ccncc1 ZINC000244852686 361866661 /nfs/dbraw/zinc/86/66/61/361866661.db2.gz UWSNOHMZIXSMTP-OAHLLOKOSA-N 1 2 291.395 1.446 50 0 CDAALO Cc1ccn(CC[N@@H+]2CCN(C3CCCC3)C(=O)C2)n1 ZINC000252490648 362387114 /nfs/dbraw/zinc/38/71/14/362387114.db2.gz KYKSPAFMZYKHLS-UHFFFAOYSA-N 1 2 276.384 1.278 50 0 CDAALO Cc1ccn(CC[N@H+]2CCN(C3CCCC3)C(=O)C2)n1 ZINC000252490648 362387122 /nfs/dbraw/zinc/38/71/22/362387122.db2.gz KYKSPAFMZYKHLS-UHFFFAOYSA-N 1 2 276.384 1.278 50 0 CDAALO Cc1c[nH]c(CN(C)[C@@H](C)C(=O)Nc2nccs2)[nH+]1 ZINC000252493424 362387358 /nfs/dbraw/zinc/38/73/58/362387358.db2.gz NBTASFJVGGUDBF-VIFPVBQESA-N 1 2 279.369 1.634 50 0 CDAALO Cc1noc(C)c1C(=O)N1CC[C@H](Oc2cc[nH+]cc2)C1 ZINC000121218207 362786752 /nfs/dbraw/zinc/78/67/52/362786752.db2.gz NQJLXZGMQAUTSF-ZDUSSCGKSA-N 1 2 287.319 1.980 50 0 CDAALO Cc1cnc(C(=O)NCCc2cn3ccccc3[nH+]2)cn1 ZINC000020386594 348532775 /nfs/dbraw/zinc/53/27/75/348532775.db2.gz SKJWSJXPUNRZHM-UHFFFAOYSA-N 1 2 281.319 1.405 50 0 CDAALO CC[C@H](Cn1cc[nH+]c1)NC(=O)c1ccn(CC)c(=O)c1 ZINC000584887732 349346479 /nfs/dbraw/zinc/34/64/79/349346479.db2.gz UVZRLXPCUJQRNO-CYBMUJFWSA-N 1 2 288.351 1.273 50 0 CDAALO CCC1=NO[C@H](C(=O)NCCc2cn3ccccc3[nH+]2)C1 ZINC000584900349 349362491 /nfs/dbraw/zinc/36/24/91/349362491.db2.gz QFPNKQIREWZRSY-ZDUSSCGKSA-N 1 2 286.335 1.548 50 0 CDAALO CC(C)Cn1c[nH+]cc1Cn1cc(-c2nccn2C)nn1 ZINC000091892559 180281276 /nfs/dbraw/zinc/28/12/76/180281276.db2.gz FNMLVSRVCXEDPN-UHFFFAOYSA-N 1 2 285.355 1.579 50 0 CDAALO Nc1[nH]c2ccc(S(=O)(=O)c3ccccc3)cc2[nH+]1 ZINC000005117373 356050678 /nfs/dbraw/zinc/05/06/78/356050678.db2.gz YBTXZHRBDUELQS-UHFFFAOYSA-N 1 2 273.317 1.978 50 0 CDAALO 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Cc1ccc(OCC(=O)OCC[NH+]2CCOCC2)cc1 ZINC000019884115 356514289 /nfs/dbraw/zinc/51/42/89/356514289.db2.gz LXSUXGMNSBGNNP-UHFFFAOYSA-N 1 2 279.336 1.249 50 0 CDAALO O=C(C1CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019935123 356517500 /nfs/dbraw/zinc/51/75/00/356517500.db2.gz BNVTXYLQKNWKGW-UHFFFAOYSA-N 1 2 288.347 1.470 50 0 CDAALO O=C([C@H]1CCCO1)N1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000020437751 356542292 /nfs/dbraw/zinc/54/22/92/356542292.db2.gz JWGLCIGNMUCCER-OAHLLOKOSA-N 1 2 292.354 1.649 50 0 CDAALO C[C@@H]1C[NH+]=C(N2CCN(c3cccc(F)n3)CC2)S1 ZINC000096453750 357476819 /nfs/dbraw/zinc/47/68/19/357476819.db2.gz SODGGZYGEADDLV-SNVBAGLBSA-N 1 2 280.372 1.834 50 0 CDAALO CCn1c[nH+]cc1[C@@H]1CC(=O)Nc2c1c(C)nn2C ZINC000065373135 357533545 /nfs/dbraw/zinc/53/35/45/357533545.db2.gz PJWBOMZMFLDDFL-VIFPVBQESA-N 1 2 259.313 1.419 50 0 CDAALO CCc1c[nH+]c(C)nc1N(C)C[C@H]1COCCO1 ZINC000065385516 357534716 /nfs/dbraw/zinc/53/47/16/357534716.db2.gz HEZRWWWIYNVBCW-LBPRGKRZSA-N 1 2 251.330 1.199 50 0 CDAALO 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Cc1cc(C(=O)N[C@H]2CCc3[nH+]c(C)cn3C2)on1 ZINC000097198278 278651754 /nfs/dbraw/zinc/65/17/54/278651754.db2.gz MWWHYJWXESIGES-JTQLQIEISA-N 1 2 260.297 1.233 50 0 CDAALO CC[NH+]1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1 ZINC000034737551 279365045 /nfs/dbraw/zinc/36/50/45/279365045.db2.gz SOXJSLQLODCEKC-UHFFFAOYSA-N 1 2 296.436 1.938 50 0 CDAALO C[N@H+](C/C=C\c1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000255774209 289386638 /nfs/dbraw/zinc/38/66/38/289386638.db2.gz PDYNELGXXNJZMO-PYLYLYNFSA-N 1 2 283.368 1.958 50 0 CDAALO C[N@@H+](C/C=C\c1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000255774209 289386639 /nfs/dbraw/zinc/38/66/39/289386639.db2.gz PDYNELGXXNJZMO-PYLYLYNFSA-N 1 2 283.368 1.958 50 0 CDAALO Cc1[nH+]cnc(N2CCC3(C[NH2+][C@H](C(=O)[O-])C3)CC2)c1C ZINC000091665555 293664032 /nfs/dbraw/zinc/66/40/32/293664032.db2.gz VZTQYNNXDXEVKA-LBPRGKRZSA-N 1 2 290.367 1.127 50 0 CDAALO Cc1c[nH]c([C@@H](C)NC(=O)Cn2nc3ccccc3n2)[nH+]1 ZINC000534578580 328310947 /nfs/dbraw/zinc/31/09/47/328310947.db2.gz 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CC1=NO[C@@](C)(C(=O)N2CCCn3c[nH+]cc3C2)C1 ZINC000072153593 390625526 /nfs/dbraw/zinc/62/55/26/390625526.db2.gz KUPDRDPGIQVTEJ-CYBMUJFWSA-N 1 2 262.313 1.170 50 0 CDAALO CCCc1nnc(NC[C@H]2C[N@H+](C)CCO2)s1 ZINC000152338595 391364487 /nfs/dbraw/zinc/36/44/87/391364487.db2.gz LZPZBKBWBMCQTO-VIFPVBQESA-N 1 2 256.375 1.233 50 0 CDAALO CCCc1nnc(NC[C@H]2C[N@@H+](C)CCO2)s1 ZINC000152338595 391364493 /nfs/dbraw/zinc/36/44/93/391364493.db2.gz LZPZBKBWBMCQTO-VIFPVBQESA-N 1 2 256.375 1.233 50 0 CDAALO CCC[N@H+](C[C@@H]1CCCCO1)Cn1nc(C)ccc1=O ZINC000096404635 393177878 /nfs/dbraw/zinc/17/78/78/393177878.db2.gz PZAGAWGQONSRHF-AWEZNQCLSA-N 1 2 279.384 1.790 50 0 CDAALO CCC[N@@H+](C[C@@H]1CCCCO1)Cn1nc(C)ccc1=O ZINC000096404635 393177885 /nfs/dbraw/zinc/17/78/85/393177885.db2.gz PZAGAWGQONSRHF-AWEZNQCLSA-N 1 2 279.384 1.790 50 0 CDAALO O[C@H](COc1ccc(Cl)cc1)C[NH+]1CCOCC1 ZINC000019721025 398049545 /nfs/dbraw/zinc/04/95/45/398049545.db2.gz JGWYIWBDTSZVFA-LBPRGKRZSA-N 1 2 271.744 1.412 50 0 CDAALO Cc1ccc2c(c1)C[N@H+](Cc1cnnn1C)CCO2 ZINC000289207694 292326503 /nfs/dbraw/zinc/32/65/03/292326503.db2.gz BVHRWLCLPMNXDB-UHFFFAOYSA-N 1 2 258.325 1.518 50 0 CDAALO Cc1ccc2c(c1)C[N@@H+](Cc1cnnn1C)CCO2 ZINC000289207694 292326504 /nfs/dbraw/zinc/32/65/04/292326504.db2.gz BVHRWLCLPMNXDB-UHFFFAOYSA-N 1 2 258.325 1.518 50 0 CDAALO CC(=O)c1ccc(NC(=O)[C@@H]2C=C(O)NC(=[NH2+])S2)cc1 ZINC000004753710 170011924 /nfs/dbraw/zinc/01/19/24/170011924.db2.gz GTLTXWDEQBSIAX-JTQLQIEISA-N 1 2 291.332 1.175 50 0 CDAALO CCOC(=O)c1c[nH+]c2ccccc2c1NCCO ZINC000005958595 170162944 /nfs/dbraw/zinc/16/29/44/170162944.db2.gz QBDVAMMHCDDOBS-UHFFFAOYSA-N 1 2 260.293 1.238 50 0 CDAALO Cn1c2ccc(N)cc2[nH+]c1CCn1ccccc1=O ZINC000006665416 170224145 /nfs/dbraw/zinc/22/41/45/170224145.db2.gz BDAVFFNYNMDHKM-UHFFFAOYSA-N 1 2 268.320 1.560 50 0 CDAALO Cn1ncc2c1nc[nH+]c2NCCc1ccccn1 ZINC000021964961 171343682 /nfs/dbraw/zinc/34/36/82/171343682.db2.gz ZUALOXCUSWUPHN-UHFFFAOYSA-N 1 2 254.297 1.413 50 0 CDAALO NC(=O)[C@@H]1Cc2ccccc2C[N@@H+]1CCOc1ccccc1 ZINC000035355249 172146407 /nfs/dbraw/zinc/14/64/07/172146407.db2.gz WKWFHWRFPZZQAU-KRWDZBQOSA-N 1 2 296.370 1.978 50 0 CDAALO NC(=O)[C@@H]1Cc2ccccc2C[N@H+]1CCOc1ccccc1 ZINC000035355249 172146408 /nfs/dbraw/zinc/14/64/08/172146408.db2.gz WKWFHWRFPZZQAU-KRWDZBQOSA-N 1 2 296.370 1.978 50 0 CDAALO COc1cccc(C(=O)N2CCn3c[nH+]cc3C2)c1C ZINC000072150365 176326218 /nfs/dbraw/zinc/32/62/18/176326218.db2.gz WQYDYTDWVKUGGT-UHFFFAOYSA-N 1 2 271.320 1.856 50 0 CDAALO COc1cccc(F)c1C(=O)N1CCn2c[nH+]cc2C1 ZINC000072153516 176327996 /nfs/dbraw/zinc/32/79/96/176327996.db2.gz YCJIJULMTCYXND-UHFFFAOYSA-N 1 2 275.283 1.687 50 0 CDAALO O=C(NCCc1c[nH+]c[nH]1)c1ccc(Cn2cccn2)o1 ZINC000078741171 177380103 /nfs/dbraw/zinc/38/01/03/177380103.db2.gz ONIYCCAVWKKFDK-UHFFFAOYSA-N 1 2 285.307 1.220 50 0 CDAALO O=C(NCCc1c[nH]c[nH+]1)c1ccc(Cn2cccn2)o1 ZINC000078741171 177380105 /nfs/dbraw/zinc/38/01/05/177380105.db2.gz ONIYCCAVWKKFDK-UHFFFAOYSA-N 1 2 285.307 1.220 50 0 CDAALO C[C@@H]1[C@H]([NH+]2CCOCC2)CCN1Cc1nccs1 ZINC000377733687 278101180 /nfs/dbraw/zinc/10/11/80/278101180.db2.gz YFIIRHPUKMTTBA-VXGBXAGGSA-N 1 2 267.398 1.438 50 0 CDAALO CCCn1cc[nH+]c1CNC(=O)c1ccnc(OC)c1 ZINC000534590255 328317899 /nfs/dbraw/zinc/31/78/99/328317899.db2.gz STNJTHGGYMKUQX-UHFFFAOYSA-N 1 2 274.324 1.627 50 0 CDAALO Cn1cc[nH+]c1[C@@H](NC(=O)c1ccn(C(F)F)n1)C1CC1 ZINC000534633575 328332576 /nfs/dbraw/zinc/33/25/76/328332576.db2.gz BLMNHFDEBWBTTL-JTQLQIEISA-N 1 2 295.293 1.893 50 0 CDAALO Cc1cc(C)n(CCCC(=O)NCCc2[nH]cc[nH+]2)n1 ZINC000534673063 328348488 /nfs/dbraw/zinc/34/84/88/328348488.db2.gz HQOORAVHYFZDAT-UHFFFAOYSA-N 1 2 275.356 1.362 50 0 CDAALO CC(C)(C)[C@@H](Cn1cc[nH+]c1)NC(=O)CCn1cncn1 ZINC000670434628 482970179 /nfs/dbraw/zinc/97/01/79/482970179.db2.gz NZJMGIKYMDOPTF-GFCCVEGCSA-N 1 2 290.371 1.096 50 0 CDAALO CCCc1nnc(N(C)CCC[NH+]2CCOCC2)s1 ZINC000670437321 482976779 /nfs/dbraw/zinc/97/67/79/482976779.db2.gz LMRISVKTKHBECQ-UHFFFAOYSA-N 1 2 284.429 1.649 50 0 CDAALO CC[C@H](NC(=O)C1CCOCC1)c1[nH]cc(C)[nH+]1 ZINC000670471152 483074311 /nfs/dbraw/zinc/07/43/11/483074311.db2.gz NNMSZBNMOWCOGC-NSHDSACASA-N 1 2 251.330 1.712 50 0 CDAALO CCc1nnc([C@@H]2C[N@H+](CCc3ccccn3)CCO2)[nH]1 ZINC000083830147 483201964 /nfs/dbraw/zinc/20/19/64/483201964.db2.gz QOXGWCSSAXGAFL-ZDUSSCGKSA-N 1 2 287.367 1.378 50 0 CDAALO CCc1nnc([C@@H]2C[N@@H+](CCc3ccccn3)CCO2)[nH]1 ZINC000083830147 483201970 /nfs/dbraw/zinc/20/19/70/483201970.db2.gz QOXGWCSSAXGAFL-ZDUSSCGKSA-N 1 2 287.367 1.378 50 0 CDAALO CCSc1ncc(CN(C)Cc2[nH]cc[nH+]2)cn1 ZINC000215792866 545539169 /nfs/dbraw/zinc/53/91/69/545539169.db2.gz RCKYOTZFRUUHER-UHFFFAOYSA-N 1 2 263.370 1.944 50 0 CDAALO COCCOC1CC[NH+](Cc2nonc2C)CC1 ZINC000735077809 575422410 /nfs/dbraw/zinc/42/24/10/575422410.db2.gz OTLXQEHBYQRHJO-UHFFFAOYSA-N 1 2 255.318 1.005 50 0 CDAALO CCOc1ccc(C[NH2+]Cc2csc(N)n2)cn1 ZINC000952977011 615511086 /nfs/dbraw/zinc/51/10/86/615511086.db2.gz OLJDTDZHSUNTTP-UHFFFAOYSA-N 1 2 264.354 1.809 50 0 CDAALO CC[C@H](Cn1cc[nH+]c1)NC(=O)C1=C(C)OCCO1 ZINC000952971968 615751483 /nfs/dbraw/zinc/75/14/83/615751483.db2.gz AJBUHKKSMYTROF-LLVKDONJSA-N 1 2 265.313 1.056 50 0 CDAALO Cc1cc(CN(C)c2cc(N)[nH+]c(N3CCCC3)n2)on1 ZINC000065383170 694042151 /nfs/dbraw/zinc/04/21/51/694042151.db2.gz QGAIGMGSNOUPCN-UHFFFAOYSA-N 1 2 288.355 1.592 50 0 CDAALO Cc1nnc([C@H](C)[NH2+]Cc2ccc(N(C)C)nc2)[nH]1 ZINC000952979732 692975331 /nfs/dbraw/zinc/97/53/31/692975331.db2.gz FQDBGZNPEDHVIK-VIFPVBQESA-N 1 2 260.345 1.425 50 0 CDAALO Cc1noc(C)c1C[N@@H+]1C[C@@H]2C[NH2+]C[C@]2(CCC(=O)[O-])C1 ZINC001772701012 1159436853 /nfs/dbraw/zinc/43/68/53/1159436853.db2.gz AOVOHJPJIKYXMT-SWLSCSKDSA-N 1 2 293.367 1.178 50 0 CDAALO Cc1noc(C)c1C[N@H+]1C[C@@H]2C[NH2+]C[C@]2(CCC(=O)[O-])C1 ZINC001772701012 1159436855 /nfs/dbraw/zinc/43/68/55/1159436855.db2.gz AOVOHJPJIKYXMT-SWLSCSKDSA-N 1 2 293.367 1.178 50 0 CDAALO COc1ccc2c(c1)CCN(c1nnc(C[NH+](C)C)o1)C2 ZINC001772708082 1159442205 /nfs/dbraw/zinc/44/22/05/1159442205.db2.gz DJLJDOROQRCPFW-UHFFFAOYSA-N 1 2 288.351 1.703 50 0 CDAALO O=C(CCCn1cc[nH+]c1)N1CC[C@](O)(c2ccccc2)C1 ZINC001704351352 1177699003 /nfs/dbraw/zinc/69/90/03/1177699003.db2.gz WQIXPEMMDIPJIJ-QGZVFWFLSA-N 1 2 299.374 1.783 50 0 CDAALO CCCCCOCC(=O)N1CC[C@@H](c2[nH]cc[nH+]2)C1 ZINC000585127419 931011603 /nfs/dbraw/zinc/01/16/03/931011603.db2.gz ZVXSOMPUQOJMIS-GFCCVEGCSA-N 1 2 265.357 1.932 50 0 CDAALO CC[C@@H](CO)[N@H+](Cc1cncn1C)Cc1ccccn1 ZINC001506408744 975152945 /nfs/dbraw/zinc/15/29/45/975152945.db2.gz ZTDNSYHHCRXRSQ-AWEZNQCLSA-N 1 2 274.368 1.588 50 0 CDAALO CC[C@@H](CO)[N@@H+](Cc1cncn1C)Cc1ccccn1 ZINC001506408744 975152949 /nfs/dbraw/zinc/15/29/49/975152949.db2.gz ZTDNSYHHCRXRSQ-AWEZNQCLSA-N 1 2 274.368 1.588 50 0 CDAALO Cc1nnc(C[NH2+]Cc2cccc3c2OCO3)s1 ZINC000096002131 185062234 /nfs/dbraw/zinc/06/22/34/185062234.db2.gz SMYZSDKQUFJUMG-UHFFFAOYSA-N 1 2 263.322 1.865 50 0 CDAALO Cc1nnc(C[N@H+](C)C[C@H](O)Cc2ccccc2)o1 ZINC000293464828 370645589 /nfs/dbraw/zinc/64/55/89/370645589.db2.gz WXIYIGPFEZJZQJ-CYBMUJFWSA-N 1 2 261.325 1.413 50 0 CDAALO Cc1nnc(C[N@@H+](C)C[C@H](O)Cc2ccccc2)o1 ZINC000293464828 370645596 /nfs/dbraw/zinc/64/55/96/370645596.db2.gz WXIYIGPFEZJZQJ-CYBMUJFWSA-N 1 2 261.325 1.413 50 0 CDAALO COc1cc(C[C@H](C)[NH2+]N2CCOCC2)ccc1O ZINC000019169813 342088925 /nfs/dbraw/zinc/08/89/25/342088925.db2.gz RAQQSPFTFBNAAU-NSHDSACASA-N 1 2 266.341 1.169 50 0 CDAALO Cc1noc(C[N@H+](C)CCC(=O)NCc2cccs2)n1 ZINC000244594216 361853477 /nfs/dbraw/zinc/85/34/77/361853477.db2.gz DINNPIGHPKEHBJ-UHFFFAOYSA-N 1 2 294.380 1.578 50 0 CDAALO Cc1noc(C[N@@H+](C)CCC(=O)NCc2cccs2)n1 ZINC000244594216 361853484 /nfs/dbraw/zinc/85/34/84/361853484.db2.gz DINNPIGHPKEHBJ-UHFFFAOYSA-N 1 2 294.380 1.578 50 0 CDAALO COC(=O)[C@@]1(C)CCC[N@@H+]1[C@H]1CCCN(C(C)C)C1=O ZINC000248731401 342285595 /nfs/dbraw/zinc/28/55/95/342285595.db2.gz JNEIBSZWVXAUSS-SWLSCSKDSA-N 1 2 282.384 1.413 50 0 CDAALO COC(=O)[C@@]1(C)CCC[N@H+]1[C@H]1CCCN(C(C)C)C1=O ZINC000248731401 342285596 /nfs/dbraw/zinc/28/55/96/342285596.db2.gz JNEIBSZWVXAUSS-SWLSCSKDSA-N 1 2 282.384 1.413 50 0 CDAALO CN(Cc1[nH+]ccn1C)C(=O)c1ccnc(C2CC2)n1 ZINC000601710991 344231947 /nfs/dbraw/zinc/23/19/47/344231947.db2.gz PCLVKZSFVLNKIB-UHFFFAOYSA-N 1 2 271.324 1.360 50 0 CDAALO CN(C)c1cc(CSCc2nnnn2C2CC2)cc[nH+]1 ZINC000127379266 187301198 /nfs/dbraw/zinc/30/11/98/187301198.db2.gz FOOTWGKQSDFAOH-UHFFFAOYSA-N 1 2 290.396 1.902 50 0 CDAALO Cc1cnn(CCC(=O)N(C)Cc2c[nH+]c3ccccn23)c1 ZINC000584894334 349354120 /nfs/dbraw/zinc/35/41/20/349354120.db2.gz CNTRVGJIDHDJFR-UHFFFAOYSA-N 1 2 297.362 1.888 50 0 CDAALO CCN1C[C@H](C(=O)NCc2c[nH+]c(C)cc2C)CCC1=O ZINC000091746111 180245024 /nfs/dbraw/zinc/24/50/24/180245024.db2.gz NCMYANQBWSCXCP-CYBMUJFWSA-N 1 2 289.379 1.573 50 0 CDAALO C[C@@H]1CO[C@@H](CO)C[N@@H+]1C/C=C/c1ccc(F)cc1 ZINC000092042190 180311190 /nfs/dbraw/zinc/31/11/90/180311190.db2.gz MEDOBVKNTAWSOC-FKZRYSJHSA-N 1 2 265.328 1.921 50 0 CDAALO C[C@@H]1CO[C@@H](CO)C[N@H+]1C/C=C/c1ccc(F)cc1 ZINC000092042190 180311191 /nfs/dbraw/zinc/31/11/91/180311191.db2.gz MEDOBVKNTAWSOC-FKZRYSJHSA-N 1 2 265.328 1.921 50 0 CDAALO C[C@H](CNC(=O)c1ccccc1O)[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000106525308 186125122 /nfs/dbraw/zinc/12/51/22/186125122.db2.gz RYFGKIUPZBTFMV-JHJVBQTASA-N 1 2 292.379 1.620 50 0 CDAALO CCNc1ccc(-c2cc3c(cc2CO)OCO3)c[nH+]1 ZINC000629744454 363392384 /nfs/dbraw/zinc/39/23/84/363392384.db2.gz ZVDYMFHBFBEROP-UHFFFAOYSA-N 1 2 272.304 1.823 50 0 CDAALO Cc1cccn2cc(CNC(=O)CCc3cn[nH]c3)[nH+]c12 ZINC000584901504 355956380 /nfs/dbraw/zinc/95/63/80/355956380.db2.gz SHRRPSGJWWPMSK-UHFFFAOYSA-N 1 2 283.335 1.615 50 0 CDAALO Cc1ccccc1C[NH+]1CCN(S(C)(=O)=O)CC1 ZINC000019237231 356477998 /nfs/dbraw/zinc/47/79/98/356477998.db2.gz XFHREGBEBGGVNA-UHFFFAOYSA-N 1 2 268.382 1.072 50 0 CDAALO C[C@H]1C[NH+](CC(=O)NC2CCCCC2)C[C@H](C)O1 ZINC000019791859 356504430 /nfs/dbraw/zinc/50/44/30/356504430.db2.gz ADXBCNHKZAXLMY-RYUDHWBXSA-N 1 2 254.374 1.545 50 0 CDAALO C[C@@H](C[NH+]1CCOCC1)OC(=O)c1cccc(F)c1 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C[C@H](C(=O)N1[C@H](C)CCC[C@H]1C)[N@@H+](C)CC(=O)NC1CC1 ZINC000007926225 298111284 /nfs/dbraw/zinc/11/12/84/298111284.db2.gz LESUKYLWGLRWSC-JHJVBQTASA-N 1 2 295.427 1.375 50 0 CDAALO Cc1ccc(N2C(=[NH2+])S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 ZINC000005304270 301622155 /nfs/dbraw/zinc/62/21/55/301622155.db2.gz SWMYVSHXJNXHOX-RYUDHWBXSA-N 1 2 296.417 1.957 50 0 CDAALO Cc1cccnc1[C@H](C)NC(=O)c1cn2c(n1)C[NH2+]CC2 ZINC000072138689 302244574 /nfs/dbraw/zinc/24/45/74/302244574.db2.gz WHBDUBUYXXOVGI-NSHDSACASA-N 1 2 285.351 1.181 50 0 CDAALO Cc1[nH]nc(C2CC2)c1C(=O)NCCc1[nH]cc[nH+]1 ZINC000534667848 328346018 /nfs/dbraw/zinc/34/60/18/328346018.db2.gz YOEAGDNUAISDDY-UHFFFAOYSA-N 1 2 259.313 1.291 50 0 CDAALO Cc1n[nH]c(C2CC2)c1C(=O)NCCc1[nH]cc[nH+]1 ZINC000534667848 328346019 /nfs/dbraw/zinc/34/60/19/328346019.db2.gz YOEAGDNUAISDDY-UHFFFAOYSA-N 1 2 259.313 1.291 50 0 CDAALO O=C(Cc1ccncc1)NCC1(Cn2cc[nH+]c2)CC1 ZINC000534670083 328346913 /nfs/dbraw/zinc/34/69/13/328346913.db2.gz IONAOLYSCBPLOM-UHFFFAOYSA-N 1 2 270.336 1.417 50 0 CDAALO O=C([O-])C1([NH2+]C2CC[NH+](Cc3ccco3)CC2)CC1 ZINC000534676289 328351825 /nfs/dbraw/zinc/35/18/25/328351825.db2.gz WHOIXODPKVHEKN-UHFFFAOYSA-N 1 2 264.325 1.451 50 0 CDAALO C[NH2+]CCCNC(=O)C1=NN(c2ccc(F)cc2)CC1=O ZINC000585095640 482829854 /nfs/dbraw/zinc/82/98/54/482829854.db2.gz QIMKQSJOLAMZGY-UHFFFAOYSA-N 1 2 292.314 1.056 50 0 CDAALO CCN(CC)c1nc(N)cc(-c2cccc(CO)c2)[nH+]1 ZINC000426387822 528315582 /nfs/dbraw/zinc/31/55/82/528315582.db2.gz JBTIWISDKZTYOS-UHFFFAOYSA-N 1 2 272.352 1.895 50 0 CDAALO C[NH+](C)Cc1nc(CNC(=O)c2ccccc2O)co1 ZINC000952995516 615959827 /nfs/dbraw/zinc/95/98/27/615959827.db2.gz OLKSAJYQFDTABI-UHFFFAOYSA-N 1 2 275.308 1.372 50 0 CDAALO CO[C@@H]1CCC[C@@]12CCCN(C(=O)c1coc(C[NH3+])n1)C2 ZINC001704299436 1177679982 /nfs/dbraw/zinc/67/99/82/1177679982.db2.gz RSONMZICNSUVNN-DOMZBBRYSA-N 1 2 293.367 1.555 50 0 CDAALO O=C(Cn1c[nH+]c2cc3c(cc21)OCCO3)N1CCCC1 ZINC000064794780 730066153 /nfs/dbraw/zinc/06/61/53/730066153.db2.gz MFGICZUBJGMXAG-UHFFFAOYSA-N 1 2 287.319 1.430 50 0 CDAALO Cn1cnc(C[NH2+][C@]2(CO)CCOc3ccccc32)c1 ZINC000808411595 902752320 /nfs/dbraw/zinc/75/23/20/902752320.db2.gz DILQSZWNVUPITL-HNNXBMFYSA-N 1 2 273.336 1.180 50 0 CDAALO Nc1ccc(CNc2ccc(N3CCCC3=O)cn2)c[nH+]1 ZINC000952878094 910434725 /nfs/dbraw/zinc/43/47/25/910434725.db2.gz YWHVITDHFNPVGR-UHFFFAOYSA-N 1 2 283.335 1.798 50 0 CDAALO Cc1cc2c(cc1C[N@@H+]1CCN3C(=O)OC[C@@H]3C1)OCO2 ZINC000828322952 926110261 /nfs/dbraw/zinc/11/02/61/926110261.db2.gz UYFZHHRWQLWLNF-LBPRGKRZSA-N 1 2 290.319 1.360 50 0 CDAALO Cc1cc2c(cc1C[N@H+]1CCN3C(=O)OC[C@@H]3C1)OCO2 ZINC000828322952 926110264 /nfs/dbraw/zinc/11/02/64/926110264.db2.gz UYFZHHRWQLWLNF-LBPRGKRZSA-N 1 2 290.319 1.360 50 0 CDAALO CNC(=O)[C@H]1CC[C@H](CNc2cc(N(C)C)nc[nH+]2)CC1 ZINC001506411113 975154507 /nfs/dbraw/zinc/15/45/07/975154507.db2.gz OBDISKOALARXOT-HAQNSBGRSA-N 1 2 291.399 1.507 50 0 CDAALO CNC(=O)[C@H]1CC[C@H](CNc2cc(N(C)C)[nH+]cn2)CC1 ZINC001506411113 975154510 /nfs/dbraw/zinc/15/45/10/975154510.db2.gz OBDISKOALARXOT-HAQNSBGRSA-N 1 2 291.399 1.507 50 0 CDAALO COC[C@H](c1ccccn1)N(C)Cc1c[nH+]cn1C ZINC001506421456 975157977 /nfs/dbraw/zinc/15/79/77/975157977.db2.gz PVBLINUKSPKPCS-CQSZACIVSA-N 1 2 260.341 1.635 50 0 CDAALO O[C@H]1CN(c2nccc3ccccc32)C[C@@H]1[NH+]1CCOCC1 ZINC001506428158 975160677 /nfs/dbraw/zinc/16/06/77/975160677.db2.gz PDOJTHSTTUQYDZ-HOTGVXAUSA-N 1 2 299.374 1.117 50 0 CDAALO O=C([O-])c1ccc[nH+]c1NCCC[N@H+]1CCC[C@H](CO)C1 ZINC001506428529 975161854 /nfs/dbraw/zinc/16/18/54/975161854.db2.gz QRVGTKBFCVIDIG-LBPRGKRZSA-N 1 2 293.367 1.286 50 0 CDAALO O=C([O-])c1ccc[nH+]c1NCCC[N@@H+]1CCC[C@H](CO)C1 ZINC001506428529 975161857 /nfs/dbraw/zinc/16/18/57/975161857.db2.gz QRVGTKBFCVIDIG-LBPRGKRZSA-N 1 2 293.367 1.286 50 0 CDAALO CCc1c(C)nn(C)c1NC(=O)NCCCn1cc[nH+]c1 ZINC000095518251 185002288 /nfs/dbraw/zinc/00/22/88/185002288.db2.gz NAIUIKYWZGAVNE-UHFFFAOYSA-N 1 2 290.371 1.699 50 0 CDAALO CN(CCn1cc[nH+]c1)C(=O)c1ccc2c(c1)CCCO2 ZINC000584903882 341994026 /nfs/dbraw/zinc/99/40/26/341994026.db2.gz ROCPBRPTPHBPAI-UHFFFAOYSA-N 1 2 285.347 1.980 50 0 CDAALO Cc1nc(C2([NH2+]CC[C@H]3CCOC3=O)CCC2)no1 ZINC000120295796 342567705 /nfs/dbraw/zinc/56/77/05/342567705.db2.gz IADNJJOZFCDRJE-JTQLQIEISA-N 1 2 265.313 1.300 50 0 CDAALO CN(Cc1ccncc1)C(=O)c1cc(-n2cc[nH+]c2)ccn1 ZINC000095983434 185053778 /nfs/dbraw/zinc/05/37/78/185053778.db2.gz VPTVJVLNEKKBNM-UHFFFAOYSA-N 1 2 293.330 1.935 50 0 CDAALO O=c1cc(C[NH+]2CCN(c3ccccc3)CC2)occ1O ZINC000036365757 361820570 /nfs/dbraw/zinc/82/05/70/361820570.db2.gz ANKTYKLPOZBMTM-UHFFFAOYSA-N 1 2 286.331 1.668 50 0 CDAALO Cn1ccc(NC(=O)C[N@@H+]2CCCC[C@H]2c2ccccn2)n1 ZINC000244875039 361867224 /nfs/dbraw/zinc/86/72/24/361867224.db2.gz XLONLONONQFIQX-AWEZNQCLSA-N 1 2 299.378 1.981 50 0 CDAALO Cn1ccc(NC(=O)C[N@H+]2CCCC[C@H]2c2ccccn2)n1 ZINC000244875039 361867229 /nfs/dbraw/zinc/86/72/29/361867229.db2.gz XLONLONONQFIQX-AWEZNQCLSA-N 1 2 299.378 1.981 50 0 CDAALO C[C@H]([NH2+]Cc1ncnn1C)[C@H](c1ccccc1)N(C)C ZINC000585117757 362046869 /nfs/dbraw/zinc/04/68/69/362046869.db2.gz VVLIFFBBSFKVTK-SWLSCSKDSA-N 1 2 273.384 1.596 50 0 CDAALO C[C@@H](c1ccccn1)[NH+]1CCN(Cc2cncnc2)CC1 ZINC000184951577 344218333 /nfs/dbraw/zinc/21/83/33/344218333.db2.gz OKZBSZYHARLYHP-AWEZNQCLSA-N 1 2 283.379 1.750 50 0 CDAALO COC(=O)[C@@H]1[C@H]2CCC[C@@H]2C[N@@H+]1Cc1cncnc1 ZINC000191673677 362488753 /nfs/dbraw/zinc/48/87/53/362488753.db2.gz JMANCHFXQNKAAH-AGIUHOORSA-N 1 2 261.325 1.250 50 0 CDAALO COC(=O)[C@@H]1[C@H]2CCC[C@@H]2C[N@H+]1Cc1cncnc1 ZINC000191673677 362488760 /nfs/dbraw/zinc/48/87/60/362488760.db2.gz JMANCHFXQNKAAH-AGIUHOORSA-N 1 2 261.325 1.250 50 0 CDAALO O=C(/C=C/c1ccco1)Nc1cnc(-n2cc[nH+]c2)nc1 ZINC000085555536 179093330 /nfs/dbraw/zinc/09/33/30/179093330.db2.gz FLLLIFUPFLWRJL-ONEGZZNKSA-N 1 2 281.275 1.907 50 0 CDAALO C[C@@H](C(=O)Nc1cnns1)[NH+]1CCCCCC1 ZINC000189601383 295793849 /nfs/dbraw/zinc/79/38/49/295793849.db2.gz PLEATAHFBMKLDS-VIFPVBQESA-N 1 2 254.359 1.741 50 0 CDAALO Cc1[nH]ncc1CN(C)C(=O)C[NH+]1CCCCCCC1 ZINC000584896896 349358263 /nfs/dbraw/zinc/35/82/63/349358263.db2.gz DUSGIXCFAGSXLU-UHFFFAOYSA-N 1 2 278.400 1.943 50 0 CDAALO CC(C)=CCN1C(=O)[C@H]2CC[C@@H]1C[N@@H+](Cc1ncc[nH]1)C2 ZINC000091713680 180231226 /nfs/dbraw/zinc/23/12/26/180231226.db2.gz JIEDRWPDXBOILO-UONOGXRCSA-N 1 2 288.395 1.799 50 0 CDAALO CC(C)=CCN1C(=O)[C@H]2CC[C@@H]1C[N@H+](Cc1ncc[nH]1)C2 ZINC000091713680 180231229 /nfs/dbraw/zinc/23/12/29/180231229.db2.gz JIEDRWPDXBOILO-UONOGXRCSA-N 1 2 288.395 1.799 50 0 CDAALO Cc1cc(C(N)=O)c(N2C[C@@H](C)[C@@](C)(O)C2)[nH+]c1C ZINC000091943189 180289862 /nfs/dbraw/zinc/28/98/62/180289862.db2.gz VUNMCHSPBRKILP-OTYXRUKQSA-N 1 2 263.341 1.004 50 0 CDAALO Cc1cccc(C[NH+]2CC(n3cc([C@@H](C)O)nn3)C2)c1 ZINC000096000055 351469143 /nfs/dbraw/zinc/46/91/43/351469143.db2.gz GXTDMJXWYJWILB-GFCCVEGCSA-N 1 2 272.352 1.697 50 0 CDAALO CCOC(=O)[C@H]([NH3+])[C@H](O)c1ccc(OC(F)F)cc1 ZINC000090301498 358469639 /nfs/dbraw/zinc/46/96/39/358469639.db2.gz QAYCBIWPFRKZAB-NXEZZACHSA-N 1 2 275.251 1.212 50 0 CDAALO CCOc1ccccc1-c1cc(NCCO)nc(N)[nH+]1 ZINC000065460030 363280212 /nfs/dbraw/zinc/28/02/12/363280212.db2.gz KTYZPKLBULPORH-UHFFFAOYSA-N 1 2 274.324 1.529 50 0 CDAALO CCOC(=O)C1=C(c2ccccc2)N[C@@H](C)[NH2+][C@H]1C ZINC000000389141 355909019 /nfs/dbraw/zinc/90/90/19/355909019.db2.gz OSDWYIKPKUWHGZ-QWRGUYRKSA-N 1 2 260.337 1.888 50 0 CDAALO C[C@@H]1C[N@@H+](CC(=O)NCCc2ccccc2)C[C@H](C)O1 ZINC000012377636 356295847 /nfs/dbraw/zinc/29/58/47/356295847.db2.gz ZRQVQXPNBKLCNG-OKILXGFUSA-N 1 2 276.380 1.455 50 0 CDAALO C[C@@H]1C[N@H+](CC(=O)NCCc2ccccc2)C[C@H](C)O1 ZINC000012377636 356295849 /nfs/dbraw/zinc/29/58/49/356295849.db2.gz ZRQVQXPNBKLCNG-OKILXGFUSA-N 1 2 276.380 1.455 50 0 CDAALO O=C(NCCc1c[nH+]c[nH]1)c1ccc(F)c(F)c1 ZINC000013640637 356351292 /nfs/dbraw/zinc/35/12/92/356351292.db2.gz WSHUHGLLNOSVLJ-UHFFFAOYSA-N 1 2 251.236 1.660 50 0 CDAALO O=C(NCCc1c[nH]c[nH+]1)c1ccc(F)c(F)c1 ZINC000013640637 356351297 /nfs/dbraw/zinc/35/12/97/356351297.db2.gz WSHUHGLLNOSVLJ-UHFFFAOYSA-N 1 2 251.236 1.660 50 0 CDAALO C[C@@H]1NC(=S)N(Cc2ccc(N3CCCC3)[nH+]c2)C1=O ZINC000032778579 356369031 /nfs/dbraw/zinc/36/90/31/356369031.db2.gz ZPDDBWIIPWBKHW-JTQLQIEISA-N 1 2 290.392 1.287 50 0 CDAALO CCS(=O)(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019520368 356489909 /nfs/dbraw/zinc/48/99/09/356489909.db2.gz YXOPOCKDPBGDMH-UHFFFAOYSA-N 1 2 268.382 1.154 50 0 CDAALO CCn1c[nH+]cc1CNC(=O)c1ccnc(Cl)c1 ZINC000019145695 356476006 /nfs/dbraw/zinc/47/60/06/356476006.db2.gz PCFXKAWHSPDULE-UHFFFAOYSA-N 1 2 264.716 1.881 50 0 CDAALO Cc1cc(C)cc(C(=O)NCC[NH+]2CCOCC2)c1 ZINC000020026442 356521759 /nfs/dbraw/zinc/52/17/59/356521759.db2.gz TZHQBBGAGQUCTF-UHFFFAOYSA-N 1 2 262.353 1.365 50 0 CDAALO CC(=O)NC(=S)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000019922494 356516304 /nfs/dbraw/zinc/51/63/04/356516304.db2.gz LECUBSZZZSQAPU-UHFFFAOYSA-N 1 2 293.392 1.352 50 0 CDAALO COC(=O)c1[nH]c2ccccc2c1C[NH+]1CCOCC1 ZINC000019925873 356516614 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CNC(=O)[C@@H]1CCCC[N@H+]1Cc1cc(OC)ccn1 ZINC000244594304 361852976 /nfs/dbraw/zinc/85/29/76/361852976.db2.gz DKOKQFIKCSJWAP-ZDUSSCGKSA-N 1 2 263.341 1.191 50 0 CDAALO CNC(=O)[C@@H]1CCCCN1Cc1cc(OC)cc[nH+]1 ZINC000244594304 361852980 /nfs/dbraw/zinc/85/29/80/361852980.db2.gz DKOKQFIKCSJWAP-ZDUSSCGKSA-N 1 2 263.341 1.191 50 0 CDAALO CN(CCc1ccncc1)c1ncnc2c1C[N@H+](C)CC2 ZINC000065475875 361908192 /nfs/dbraw/zinc/90/81/92/361908192.db2.gz MFCODBOUQUYRFE-UHFFFAOYSA-N 1 2 283.379 1.538 50 0 CDAALO CN(CCc1ccncc1)c1ncnc2c1C[N@@H+](C)CC2 ZINC000065475875 361908195 /nfs/dbraw/zinc/90/81/95/361908195.db2.gz MFCODBOUQUYRFE-UHFFFAOYSA-N 1 2 283.379 1.538 50 0 CDAALO CCCCNC(=O)[C@H](C)[N@H+](C)Cc1ccns1 ZINC000585140872 342218871 /nfs/dbraw/zinc/21/88/71/342218871.db2.gz KMFYHNYIABUGFU-JTQLQIEISA-N 1 2 255.387 1.880 50 0 CDAALO CCCCNC(=O)[C@H](C)[N@@H+](C)Cc1ccns1 ZINC000585140872 342218872 /nfs/dbraw/zinc/21/88/72/342218872.db2.gz KMFYHNYIABUGFU-JTQLQIEISA-N 1 2 255.387 1.880 50 0 CDAALO 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259.313 1.523 50 0 CDAALO O=C(N[C@H](Cn1cc[nH+]c1)c1ccccc1)[C@@H]1CCCO1 ZINC000032511622 631770590 /nfs/dbraw/zinc/77/05/90/631770590.db2.gz QHNSIYADVJUCTG-CABCVRRESA-N 1 2 285.347 1.920 50 0 CDAALO CCc1nc(C[NH2+]Cc2cnc(OC)nc2)cs1 ZINC000952868331 910417364 /nfs/dbraw/zinc/41/73/64/910417364.db2.gz JWXLICFIWKHEDJ-UHFFFAOYSA-N 1 2 264.354 1.794 50 0 CDAALO COc1ccnc(C[NH+]2CCC(c3nc[nH]n3)CC2)c1 ZINC000824835791 925837149 /nfs/dbraw/zinc/83/71/49/925837149.db2.gz UPVPLOSURLLHCO-UHFFFAOYSA-N 1 2 273.340 1.588 50 0 CDAALO Cc1[nH]c2c([nH+]1)CN(C(=O)Cc1ccsc1)CC2 ZINC000827971508 926006839 /nfs/dbraw/zinc/00/68/39/926006839.db2.gz AVHCUMUTYYCARL-UHFFFAOYSA-N 1 2 261.350 1.907 50 0 CDAALO Cc1[nH]c2c([nH+]1)CCN(C(=O)Cc1ccsc1)C2 ZINC000827971508 926006847 /nfs/dbraw/zinc/00/68/47/926006847.db2.gz AVHCUMUTYYCARL-UHFFFAOYSA-N 1 2 261.350 1.907 50 0 CDAALO C[C@@H]1[C@H](C)NC(=O)[C@H](C)[N@@H+]1CCO[C@H]1CCCCO1 ZINC000585116152 930967174 /nfs/dbraw/zinc/96/71/74/930967174.db2.gz 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ZINC000193106704 362798852 /nfs/dbraw/zinc/79/88/52/362798852.db2.gz AWWPLMGNMLPHDF-JGVFFNPUSA-N 1 2 290.161 1.185 50 0 CDAALO O=C(CCc1ccc2c(c1)CCO2)NCCc1c[nH+]c[nH]1 ZINC000085877669 179195353 /nfs/dbraw/zinc/19/53/53/179195353.db2.gz YWVXTYWFZZYILH-UHFFFAOYSA-N 1 2 285.347 1.636 50 0 biogenic CDAALO O=C(CCc1ccc2c(c1)CCO2)NCCc1c[nH]c[nH+]1 ZINC000085877669 179195355 /nfs/dbraw/zinc/19/53/55/179195355.db2.gz YWVXTYWFZZYILH-UHFFFAOYSA-N 1 2 285.347 1.636 50 0 biogenic CDAALO O=C(NCc1ccc(N2CCCC2)[nH+]c1)NC1CC1 ZINC000036745016 362910923 /nfs/dbraw/zinc/91/09/23/362910923.db2.gz DQRKBJUWOVKBON-UHFFFAOYSA-N 1 2 260.341 1.643 50 0 CDAALO O=C(Cc1n[nH]c2ccccc12)NCc1c[nH+]cn1C1CC1 ZINC000584888510 349347452 /nfs/dbraw/zinc/34/74/52/349347452.db2.gz MLDLSQFDEKMTQS-UHFFFAOYSA-N 1 2 295.346 1.953 50 0 CDAALO CC1(C)CN(C(=O)C2(Cn3cc[nH+]c3)CC2)CCO1 ZINC000584898396 349359607 /nfs/dbraw/zinc/35/96/07/349359607.db2.gz XYJXPMATKWZTDB-UHFFFAOYSA-N 1 2 263.341 1.301 50 0 CDAALO CCC[C@@H](NC(C)=O)C(=O)NCc1c[nH+]cn1C1CC1 ZINC000584898622 349360507 /nfs/dbraw/zinc/36/05/07/349360507.db2.gz MMDNCETUILPZHQ-CYBMUJFWSA-N 1 2 278.356 1.139 50 0 CDAALO CC(C)CCn1cccc1C[N@@H+]1CCN2C(=O)NC[C@@H]2C1 ZINC000091865734 180275919 /nfs/dbraw/zinc/27/59/19/180275919.db2.gz PRXLYCBMTZYALK-OAHLLOKOSA-N 1 2 290.411 1.744 50 0 CDAALO CC(C)CCn1cccc1C[N@H+]1CCN2C(=O)NC[C@@H]2C1 ZINC000091865734 180275922 /nfs/dbraw/zinc/27/59/22/180275922.db2.gz PRXLYCBMTZYALK-OAHLLOKOSA-N 1 2 290.411 1.744 50 0 CDAALO Nc1n[nH]c(SCc2ccc(-n3cc[nH+]c3)cc2)n1 ZINC000037022595 363314862 /nfs/dbraw/zinc/31/48/62/363314862.db2.gz LHNVCTRITKSDAP-UHFFFAOYSA-N 1 2 272.337 1.865 50 0 CDAALO Cn1cnnc1C[N@H+](C)Cc1cccc2[nH]ccc21 ZINC000276890619 366203958 /nfs/dbraw/zinc/20/39/58/366203958.db2.gz GHEHCWWMRQLQHZ-UHFFFAOYSA-N 1 2 255.325 1.928 50 0 CDAALO Cn1cnnc1C[N@@H+](C)Cc1cccc2[nH]ccc21 ZINC000276890619 366203964 /nfs/dbraw/zinc/20/39/64/366203964.db2.gz GHEHCWWMRQLQHZ-UHFFFAOYSA-N 1 2 255.325 1.928 50 0 CDAALO CCNC(=O)[C@@H](C)[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000034684637 355982369 /nfs/dbraw/zinc/98/23/69/355982369.db2.gz HTMHWGPMAPACIR-GFCCVEGCSA-N 1 2 295.814 1.987 50 0 CDAALO O=S(=O)(NCCCn1cc[nH+]c1)c1cccs1 ZINC000004386694 356029593 /nfs/dbraw/zinc/02/95/93/356029593.db2.gz VIYAJUVQAGUYER-UHFFFAOYSA-N 1 2 271.367 1.313 50 0 CDAALO C[C@@H](CO)Nc1cc(N2CCC[C@H](C)C2)nc[nH+]1 ZINC000097379692 356107985 /nfs/dbraw/zinc/10/79/85/356107985.db2.gz MCCHWYHPSJOOJN-QWRGUYRKSA-N 1 2 250.346 1.506 50 0 CDAALO C[C@@H](CO)Nc1cc(N2CCC[C@H](C)C2)[nH+]cn1 ZINC000097379692 356107990 /nfs/dbraw/zinc/10/79/90/356107990.db2.gz MCCHWYHPSJOOJN-QWRGUYRKSA-N 1 2 250.346 1.506 50 0 CDAALO S=C(NC1CC1)N1CC[NH+](Cc2ccccn2)CC1 ZINC000013723188 356354596 /nfs/dbraw/zinc/35/45/96/356354596.db2.gz YINHXJOHQPAKTI-UHFFFAOYSA-N 1 2 276.409 1.236 50 0 CDAALO S=C1N=NC(c2ccco2)N1CCC[NH+]1CCOCC1 ZINC000013732002 356355717 /nfs/dbraw/zinc/35/57/17/356355717.db2.gz RDFIPLTZJWCRFZ-UHFFFAOYSA-N 1 2 294.380 1.549 50 0 CDAALO Cc1ccc(C)c(NC(=O)NCC[NH+]2CCOCC2)c1 ZINC000032862295 356398019 /nfs/dbraw/zinc/39/80/19/356398019.db2.gz BALLBZLIGDIHNP-UHFFFAOYSA-N 1 2 277.368 1.757 50 0 CDAALO c1ccc2[nH]c(SCC[NH+]3CCOCC3)nc2c1 ZINC000019375849 356484287 /nfs/dbraw/zinc/48/42/87/356484287.db2.gz CNFMDDGDYAXBSJ-UHFFFAOYSA-N 1 2 263.366 1.987 50 0 CDAALO CSCCC(=O)NCc1ccc[nH+]c1N1CCOCC1 ZINC000019145374 356476527 /nfs/dbraw/zinc/47/65/27/356476527.db2.gz PAYIYHOMXJRIOW-UHFFFAOYSA-N 1 2 295.408 1.288 50 0 CDAALO COC(=O)[C@@H]1C[C@H](Oc2cccc3cccnc32)C[NH2+]1 ZINC000019735847 356498306 /nfs/dbraw/zinc/49/83/06/356498306.db2.gz OYOIOHFNEILUBI-RYUDHWBXSA-N 1 2 272.304 1.517 50 0 CDAALO O=C1C[C@@H]([NH+]2CCSCC2)C(=O)N1c1ccccc1 ZINC000019832322 356507645 /nfs/dbraw/zinc/50/76/45/356507645.db2.gz GNTZZDMWRTYPMF-GFCCVEGCSA-N 1 2 276.361 1.367 50 0 CDAALO COc1ncccc1C(=O)Nc1ccc(-n2cc[nH+]c2)nc1 ZINC000024907685 356663174 /nfs/dbraw/zinc/66/31/74/356663174.db2.gz ZYSGENGKSSAMAQ-UHFFFAOYSA-N 1 2 295.302 1.923 50 0 CDAALO Cc1cc(CNC(=O)C[N@@H+]2C[C@@H](C)O[C@@H](C)C2)ccc1F ZINC000025411919 356674125 /nfs/dbraw/zinc/67/41/25/356674125.db2.gz WSONSAWFVYPCPH-BETUJISGSA-N 1 2 294.370 1.860 50 0 CDAALO Cc1cc(CNC(=O)C[N@H+]2C[C@@H](C)O[C@@H](C)C2)ccc1F ZINC000025411919 356674131 /nfs/dbraw/zinc/67/41/31/356674131.db2.gz WSONSAWFVYPCPH-BETUJISGSA-N 1 2 294.370 1.860 50 0 CDAALO O=C(NCc1cccc(Cn2cc[nH+]c2)c1)c1cnccn1 ZINC000029668260 356741684 /nfs/dbraw/zinc/74/16/84/356741684.db2.gz GYCMPKRWLVYJPO-UHFFFAOYSA-N 1 2 293.330 1.651 50 0 CDAALO CCn1cc(CN(C)c2cc(NC(C)C)[nH+]c(N)n2)cn1 ZINC000065395520 357536894 /nfs/dbraw/zinc/53/68/94/357536894.db2.gz YJDNWWLGROGPBZ-UHFFFAOYSA-N 1 2 289.387 1.732 50 0 CDAALO CCn1cc(CN(C)c2cc(NC(C)C)nc(N)[nH+]2)cn1 ZINC000065395520 357536898 /nfs/dbraw/zinc/53/68/98/357536898.db2.gz YJDNWWLGROGPBZ-UHFFFAOYSA-N 1 2 289.387 1.732 50 0 CDAALO O=C(Nc1cnc2n1CCCC2)C1(Cn2cc[nH+]c2)CC1 ZINC000067805087 357628866 /nfs/dbraw/zinc/62/88/66/357628866.db2.gz KKTYRUPYDAPODO-UHFFFAOYSA-N 1 2 285.351 1.835 50 0 CDAALO O=C(NC1CCCC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000018172786 357884766 /nfs/dbraw/zinc/88/47/66/357884766.db2.gz MVNZSHPJDJNTAD-UHFFFAOYSA-N 1 2 274.368 1.856 50 0 CDAALO COC(=O)[C@@H]1[C@H](O)CCC[N@@H+]1Cc1ccsc1 ZINC000188789709 357923142 /nfs/dbraw/zinc/92/31/42/357923142.db2.gz GYGXLQVEYCEEFZ-MNOVXSKESA-N 1 2 255.339 1.246 50 0 CDAALO COC(=O)[C@@H]1[C@H](O)CCC[N@H+]1Cc1ccsc1 ZINC000188789709 357923146 /nfs/dbraw/zinc/92/31/46/357923146.db2.gz GYGXLQVEYCEEFZ-MNOVXSKESA-N 1 2 255.339 1.246 50 0 CDAALO Clc1nc(-n2cc[nH+]c2)nc(N2CCCCC2)n1 ZINC000000053170 358046997 /nfs/dbraw/zinc/04/69/97/358046997.db2.gz QWRRTTDCWZADJZ-UHFFFAOYSA-N 1 2 264.720 1.701 50 0 CDAALO CS(=O)(=O)N1C[C@H](n2cc[nH+]c2)Cc2ccccc21 ZINC000098013691 358085209 /nfs/dbraw/zinc/08/52/09/358085209.db2.gz DDPXHNJBRFTLHJ-GFCCVEGCSA-N 1 2 277.349 1.447 50 0 CDAALO CS(=O)(=O)N1C[C@@H](n2cc[nH+]c2)Cc2ccccc21 ZINC000098013692 358085664 /nfs/dbraw/zinc/08/56/64/358085664.db2.gz DDPXHNJBRFTLHJ-LBPRGKRZSA-N 1 2 277.349 1.447 50 0 CDAALO CN(C)c1ccccc1C(=O)NCc1[nH+]ccn1C ZINC000082261821 358153232 /nfs/dbraw/zinc/15/32/32/358153232.db2.gz ZYRGUHHAMJPVIB-UHFFFAOYSA-N 1 2 258.325 1.416 50 0 CDAALO Cc1cnc(C(=O)N2CC[NH+](Cc3ccco3)CC2)cn1 ZINC000198110654 358672486 /nfs/dbraw/zinc/67/24/86/358672486.db2.gz YUDYQYWKAYBAPQ-UHFFFAOYSA-N 1 2 286.335 1.336 50 0 CDAALO C[NH+](C)[C@H](C(=O)NC(C)(C)CO)c1ccccc1F ZINC000095352383 358682763 /nfs/dbraw/zinc/68/27/63/358682763.db2.gz NHIKQYXEIMDNDN-LBPRGKRZSA-N 1 2 268.332 1.316 50 0 CDAALO c1[nH]c2c([nH+]1)CCN(Cc1ccc3nsnc3c1)C2 ZINC000095386497 358691235 /nfs/dbraw/zinc/69/12/35/358691235.db2.gz NQPXOVIWVLDSRL-UHFFFAOYSA-N 1 2 271.349 1.973 50 0 CDAALO COCc1cc(CN(C)C(=O)[C@H]2CCCCC[N@@H+]2C)n[nH]1 ZINC000097393926 358771928 /nfs/dbraw/zinc/77/19/28/358771928.db2.gz JYCXFHJOZPYPLB-CQSZACIVSA-N 1 2 294.399 1.389 50 0 CDAALO COCc1cc(CN(C)C(=O)[C@H]2CCCCC[N@H+]2C)n[nH]1 ZINC000097393926 358771932 /nfs/dbraw/zinc/77/19/32/358771932.db2.gz JYCXFHJOZPYPLB-CQSZACIVSA-N 1 2 294.399 1.389 50 0 CDAALO COCC1(C(=O)N2CCC(c3[nH]cc[nH+]3)CC2)CCC1 ZINC000097660428 358791339 /nfs/dbraw/zinc/79/13/39/358791339.db2.gz RGQDZAFKZZFRII-UHFFFAOYSA-N 1 2 277.368 1.932 50 0 CDAALO CCc1nccc(CN(C)Cc2[nH+]ccn2CC)n1 ZINC000215316113 358883440 /nfs/dbraw/zinc/88/34/40/358883440.db2.gz SQAHTTDISQJBIP-UHFFFAOYSA-N 1 2 259.357 1.887 50 0 CDAALO CCc1nccc(C[N@H+](Cc2cnn(C)c2)C2CC2)n1 ZINC000215860475 358906733 /nfs/dbraw/zinc/90/67/33/358906733.db2.gz PDKYGOSGZYTXST-UHFFFAOYSA-N 1 2 271.368 1.937 50 0 CDAALO CCc1nccc(C[N@@H+](Cc2cnn(C)c2)C2CC2)n1 ZINC000215860475 358906736 /nfs/dbraw/zinc/90/67/36/358906736.db2.gz PDKYGOSGZYTXST-UHFFFAOYSA-N 1 2 271.368 1.937 50 0 CDAALO Nc1[nH+]cccc1CNC(=O)c1ccn(C(F)F)n1 ZINC000219909392 359136976 /nfs/dbraw/zinc/13/69/76/359136976.db2.gz DNQZZXCMMMPUSF-UHFFFAOYSA-N 1 2 267.239 1.185 50 0 CDAALO CC(C)c1nc(CN(CCO)Cc2[nH+]ccn2C)co1 ZINC000220300483 359162768 /nfs/dbraw/zinc/16/27/68/359162768.db2.gz CRPWTPDYPUCIOO-UHFFFAOYSA-N 1 2 278.356 1.526 50 0 CDAALO C[N@H+](Cc1cccnc1)C1CN(C(=O)C2CCCC2)C1 ZINC000257185666 359509712 /nfs/dbraw/zinc/50/97/12/359509712.db2.gz XICHFTVLIGTIRD-UHFFFAOYSA-N 1 2 273.380 1.914 50 0 CDAALO C[N@@H+](Cc1cccnc1)C1CN(C(=O)C2CCCC2)C1 ZINC000257185666 359509715 /nfs/dbraw/zinc/50/97/15/359509715.db2.gz XICHFTVLIGTIRD-UHFFFAOYSA-N 1 2 273.380 1.914 50 0 CDAALO CC[C@H](C)[C@H]([NH2+]CCc1ccncc1)C(=O)OC ZINC000289624585 359647665 /nfs/dbraw/zinc/64/76/65/359647665.db2.gz VJAKHBZIDQQVIS-AAEUAGOBSA-N 1 2 250.342 1.801 50 0 CDAALO COCCOC1CC[NH+](Cc2nnc(C)o2)CC1 ZINC000116886104 359648015 /nfs/dbraw/zinc/64/80/15/359648015.db2.gz IIHHOVNGXQQQNT-UHFFFAOYSA-N 1 2 255.318 1.005 50 0 CDAALO CCOCCN1CC[N@@H+]([C@H](C)C(=O)N2CCCC2)C[C@H]1C ZINC000248266865 360478930 /nfs/dbraw/zinc/47/89/30/360478930.db2.gz FKBBFNQMXQHPFU-HUUCEWRRSA-N 1 2 297.443 1.040 50 0 CDAALO CCOCCN1CC[N@H+]([C@H](C)C(=O)N2CCCC2)C[C@H]1C ZINC000248266865 360478933 /nfs/dbraw/zinc/47/89/33/360478933.db2.gz FKBBFNQMXQHPFU-HUUCEWRRSA-N 1 2 297.443 1.040 50 0 CDAALO Cc1nnc2ncc(-c3ccc(N(C)C)[nH+]c3)cn12 ZINC000426478006 360673907 /nfs/dbraw/zinc/67/39/07/360673907.db2.gz MWTQBWHFIYJQCX-UHFFFAOYSA-N 1 2 254.297 1.561 50 0 CDAALO CC(C)C[C@H]1NC(=O)N(CCCn2cc[nH+]c2)C1=O ZINC000015955483 364621492 /nfs/dbraw/zinc/62/14/92/364621492.db2.gz JYEBAOFOKIQBJQ-LLVKDONJSA-N 1 2 264.329 1.240 50 0 CDAALO Cn1nncc1C[N@H+](C)C[C@H]1COc2ccccc2O1 ZINC000271046137 364890672 /nfs/dbraw/zinc/89/06/72/364890672.db2.gz QXUWEWYJFBOWJL-LBPRGKRZSA-N 1 2 274.324 1.087 50 0 CDAALO Cn1nncc1C[N@@H+](C)C[C@H]1COc2ccccc2O1 ZINC000271046137 364890678 /nfs/dbraw/zinc/89/06/78/364890678.db2.gz QXUWEWYJFBOWJL-LBPRGKRZSA-N 1 2 274.324 1.087 50 0 CDAALO O=C(NCCOCCn1cc[nH+]c1)c1cc(C2CC2)on1 ZINC000575620114 372046951 /nfs/dbraw/zinc/04/69/51/372046951.db2.gz PTWOHOLMRRAEAA-UHFFFAOYSA-N 1 2 290.323 1.195 50 0 CDAALO CN(C)c1[nH+]cccc1NC(=O)CC[C@@H]1CCOC1 ZINC000176707526 372073892 /nfs/dbraw/zinc/07/38/92/372073892.db2.gz IMTXVLKYVRVGKB-LLVKDONJSA-N 1 2 263.341 1.903 50 0 CDAALO O=S1(=O)CC[C@@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C1 ZINC000055142406 374246295 /nfs/dbraw/zinc/24/62/95/374246295.db2.gz DIEMLVRHXIZQGI-CQSZACIVSA-N 1 2 298.383 1.135 50 0 CDAALO CC(C)N1CC[C@H](SCC[NH+]2CCOCC2)C1=O ZINC000095446223 374946729 /nfs/dbraw/zinc/94/67/29/374946729.db2.gz KBIUWAIFHJGYGK-LBPRGKRZSA-N 1 2 272.414 1.061 50 0 CDAALO CCOC(=O)[C@@H]([NH2+]CCC(=O)OC(C)C)C(C)C ZINC000095466592 374962043 /nfs/dbraw/zinc/96/20/43/374962043.db2.gz VCVIEPFEYRYUJE-LBPRGKRZSA-N 1 2 259.346 1.505 50 0 CDAALO C[C@H](C(=O)N1CCC(C)CC1)N1CCn2cc[nH+]c2C1 ZINC000097201736 375154991 /nfs/dbraw/zinc/15/49/91/375154991.db2.gz UNAZITJDWXBCNW-CYBMUJFWSA-N 1 2 276.384 1.346 50 0 CDAALO CCCc1nnc(NCCC[NH+]2CCOCC2)o1 ZINC000095387536 184962489 /nfs/dbraw/zinc/96/24/89/184962489.db2.gz CUSLLXCOWTYVEY-UHFFFAOYSA-N 1 2 254.334 1.156 50 0 CDAALO C[C@@H](C(=O)NCc1ncccc1F)[NH+]1CCSCC1 ZINC000095434366 184983712 /nfs/dbraw/zinc/98/37/12/184983712.db2.gz WRJPJZSRLTXAPE-JTQLQIEISA-N 1 2 283.372 1.274 50 0 CDAALO CC(=O)N1CCC[N@H+](Cc2cnc(Cl)s2)CC1 ZINC000023001973 390567518 /nfs/dbraw/zinc/56/75/18/390567518.db2.gz KHYVVLQYFWPOAU-UHFFFAOYSA-N 1 2 273.789 1.851 50 0 CDAALO CC(=O)N1CCC[N@@H+](Cc2cnc(Cl)s2)CC1 ZINC000023001973 390567523 /nfs/dbraw/zinc/56/75/23/390567523.db2.gz KHYVVLQYFWPOAU-UHFFFAOYSA-N 1 2 273.789 1.851 50 0 CDAALO CS[C@@H](C)C(=O)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000033230762 390620806 /nfs/dbraw/zinc/62/08/06/390620806.db2.gz YKYWEHIOVFKNDS-NSHDSACASA-N 1 2 295.408 1.286 50 0 CDAALO CN(C)C(=O)C[N@@H+]1CCO[C@@H](CCc2ccccc2)C1 ZINC000097112775 390796132 /nfs/dbraw/zinc/79/61/32/390796132.db2.gz PSGCQCQRKZMWCT-HNNXBMFYSA-N 1 2 276.380 1.408 50 0 CDAALO CN(C)C(=O)C[N@H+]1CCO[C@@H](CCc2ccccc2)C1 ZINC000097112775 390796135 /nfs/dbraw/zinc/79/61/35/390796135.db2.gz PSGCQCQRKZMWCT-HNNXBMFYSA-N 1 2 276.380 1.408 50 0 CDAALO CCOC(=O)N1CC[C@@](C)([NH+]2CCC(=O)CC2)C1 ZINC000095707386 390911412 /nfs/dbraw/zinc/91/14/12/390911412.db2.gz JVYQKKGONMWXNA-CYBMUJFWSA-N 1 2 254.330 1.272 50 0 CDAALO COC(=O)[C@H]1[C@H](O)CCC[N@@H+]1Cc1ccc2c[nH]nc2c1 ZINC000188775670 391005617 /nfs/dbraw/zinc/00/56/17/391005617.db2.gz XZTVSSYSLBSSHI-ZIAGYGMSSA-N 1 2 289.335 1.061 50 0 CDAALO COC(=O)[C@H]1[C@H](O)CCC[N@H+]1Cc1ccc2c[nH]nc2c1 ZINC000188775670 391005621 /nfs/dbraw/zinc/00/56/21/391005621.db2.gz XZTVSSYSLBSSHI-ZIAGYGMSSA-N 1 2 289.335 1.061 50 0 CDAALO [NH2+]=C(n1nnc2ccccc21)n1nnc2ccccc21 ZINC000005520000 170107539 /nfs/dbraw/zinc/10/75/39/170107539.db2.gz XULYYEAADFGYCX-UHFFFAOYSA-N 1 2 263.264 1.507 50 0 CDAALO CCNC(=O)NC(=O)C[N@H+](C)Cc1ccc([C@H]2C[C@@H]2C)o1 ZINC000009113127 170363780 /nfs/dbraw/zinc/36/37/80/170363780.db2.gz VGKDAEOFQMRJJD-JQWIXIFHSA-N 1 2 293.367 1.681 50 0 CDAALO CCNC(=O)NC(=O)C[N@@H+](C)Cc1ccc([C@H]2C[C@@H]2C)o1 ZINC000009113127 170363781 /nfs/dbraw/zinc/36/37/81/170363781.db2.gz VGKDAEOFQMRJJD-JQWIXIFHSA-N 1 2 293.367 1.681 50 0 CDAALO Cc1cc(C)cc(O[C@H](C)C(=O)N2CC[NH+](C)CC2)c1 ZINC000020345420 171154838 /nfs/dbraw/zinc/15/48/38/171154838.db2.gz VNKIGYKSQBQSBT-CQSZACIVSA-N 1 2 276.380 1.845 50 0 CDAALO CSc1ccccc1C(=O)NCC[NH+]1CCOCC1 ZINC000020567855 171255028 /nfs/dbraw/zinc/25/50/28/171255028.db2.gz MGRCMJIKSLLDAH-UHFFFAOYSA-N 1 2 280.393 1.471 50 0 CDAALO Cn1cc(C[N@@H+]2CCO[C@H](Cc3ccccc3)C2)cn1 ZINC000020917764 171279899 /nfs/dbraw/zinc/27/98/99/171279899.db2.gz UBUFZNNKNGARLJ-MRXNPFEDSA-N 1 2 271.364 1.864 50 0 CDAALO Cn1cc(C[N@H+]2CCO[C@H](Cc3ccccc3)C2)cn1 ZINC000020917764 171279901 /nfs/dbraw/zinc/27/99/01/171279901.db2.gz UBUFZNNKNGARLJ-MRXNPFEDSA-N 1 2 271.364 1.864 50 0 CDAALO NS(=O)(=O)c1ccc(-n2cc[nH+]c2[C@@H]2CCOC2)cc1 ZINC000071745830 176258044 /nfs/dbraw/zinc/25/80/44/176258044.db2.gz ZOBJHQKCTZIDOU-SNVBAGLBSA-N 1 2 293.348 1.024 50 0 CDAALO O=C(NCCc1c[nH+]c[nH]1)c1cc2ccccc2[nH]1 ZINC000078723430 177376093 /nfs/dbraw/zinc/37/60/93/177376093.db2.gz DNGILHJPWLNHDR-UHFFFAOYSA-N 1 2 254.293 1.864 50 0 biogenic CDAALO O=C(NCCc1c[nH]c[nH+]1)c1cc2ccccc2[nH]1 ZINC000078723430 177376094 /nfs/dbraw/zinc/37/60/94/177376094.db2.gz DNGILHJPWLNHDR-UHFFFAOYSA-N 1 2 254.293 1.864 50 0 biogenic CDAALO CC(C)c1nnsc1CN1CCc2[nH+]c[nH]c2C1 ZINC000244633711 278110966 /nfs/dbraw/zinc/11/09/66/278110966.db2.gz GIGVOOJKPCXOSK-UHFFFAOYSA-N 1 2 263.370 1.943 50 0 CDAALO Nc1[nH+]cnc(N2CCc3cc[nH]c(=O)c3C2)c1Cl ZINC000277888275 279711868 /nfs/dbraw/zinc/71/18/68/279711868.db2.gz SVAYDHSFYIUUBO-UHFFFAOYSA-N 1 2 277.715 1.376 50 0 CDAALO Cc1cccc(C(=O)N[C@H]2CCc3[nH+]ccn3C2)n1 ZINC000097197345 281195705 /nfs/dbraw/zinc/19/57/05/281195705.db2.gz BCPDSYDDKDLTDY-NSHDSACASA-N 1 2 256.309 1.331 50 0 CDAALO CNc1nc(C(=O)N[C@@H](C)c2[nH]cc(C)[nH+]2)cs1 ZINC000534590118 328317745 /nfs/dbraw/zinc/31/77/45/328317745.db2.gz PFZLWGZDXXAHOP-ZETCQYMHSA-N 1 2 265.342 1.129 50 0 CDAALO CC[N@@H+]1C[C@H](NC(=O)c2ccc(C(C)=O)s2)[C@@H](OC)C1 ZINC000534637677 328334471 /nfs/dbraw/zinc/33/44/71/328334471.db2.gz CCFVXAJJFFKTFY-QWRGUYRKSA-N 1 2 296.392 1.400 50 0 CDAALO CC[N@H+]1C[C@H](NC(=O)c2ccc(C(C)=O)s2)[C@@H](OC)C1 ZINC000534637677 328334472 /nfs/dbraw/zinc/33/44/72/328334472.db2.gz CCFVXAJJFFKTFY-QWRGUYRKSA-N 1 2 296.392 1.400 50 0 CDAALO FC(F)(F)Cn1ncnc1C1(Cn2cc[nH+]c2)CC1 ZINC000670461966 483050898 /nfs/dbraw/zinc/05/08/98/483050898.db2.gz GJWDKUCLRIHYSX-UHFFFAOYSA-N 1 2 271.246 1.769 50 0 CDAALO CCn1ncc(C[N@H+](C)CC(=O)Nc2ccn(C)n2)c1C ZINC000670463007 483053544 /nfs/dbraw/zinc/05/35/44/483053544.db2.gz TTZIHMQLRWELKR-UHFFFAOYSA-N 1 2 290.371 1.015 50 0 CDAALO CCn1ncc(C[N@@H+](C)CC(=O)Nc2ccn(C)n2)c1C ZINC000670463007 483053551 /nfs/dbraw/zinc/05/35/51/483053551.db2.gz TTZIHMQLRWELKR-UHFFFAOYSA-N 1 2 290.371 1.015 50 0 CDAALO O=c1[nH]c(N2CCC([NH+]3CCSCC3)CC2)ncc1F ZINC000032553316 1161074716 /nfs/dbraw/zinc/07/47/16/1161074716.db2.gz NQYSTQZDMLQNQZ-UHFFFAOYSA-N 1 2 298.387 1.339 50 0 CDAALO O=C(c1ccccc1)N1CCCN(Cc2[nH]cc[nH+]2)CC1 ZINC000111198749 526793115 /nfs/dbraw/zinc/79/31/15/526793115.db2.gz WAZFGGXNLOMIAE-UHFFFAOYSA-N 1 2 284.363 1.758 50 0 CDAALO CC(C)Oc1cncc(C(=O)N(C)Cc2[nH+]ccn2C)c1 ZINC000096476750 528270042 /nfs/dbraw/zinc/27/00/42/528270042.db2.gz JVJJDHISVDIDSJ-UHFFFAOYSA-N 1 2 288.351 1.875 50 0 CDAALO CCc1cc2c([nH]c(N3CC[NH+](C)CC3)nc2=O)s1 ZINC000000387967 536158716 /nfs/dbraw/zinc/15/87/16/536158716.db2.gz ROXZSXNJZUFWFB-UHFFFAOYSA-N 1 2 278.381 1.299 50 0 CDAALO CN(C)c1cc(N[C@H]2COC[C@H]2Cc2ccncc2)[nH+]cn1 ZINC001704299381 1177680912 /nfs/dbraw/zinc/68/09/12/1177680912.db2.gz JRGUARWLXUTEHC-KGLIPLIRSA-N 1 2 299.378 1.607 50 0 CDAALO CN(C)c1cc(N[C@H]2COC[C@H]2Cc2ccncc2)nc[nH+]1 ZINC001704299381 1177680915 /nfs/dbraw/zinc/68/09/15/1177680915.db2.gz JRGUARWLXUTEHC-KGLIPLIRSA-N 1 2 299.378 1.607 50 0 CDAALO Cc1[nH]c(CN(CCO)C(=O)Cc2cccs2)c[nH+]1 ZINC001704313580 1177685852 /nfs/dbraw/zinc/68/58/52/1177685852.db2.gz QWGSLMRGSQVIJD-UHFFFAOYSA-N 1 2 279.365 1.343 50 0 CDAALO Cc1[nH]cc(CN(CCO)C(=O)Cc2cccs2)[nH+]1 ZINC001704313580 1177685858 /nfs/dbraw/zinc/68/58/58/1177685858.db2.gz QWGSLMRGSQVIJD-UHFFFAOYSA-N 1 2 279.365 1.343 50 0 CDAALO COC(=O)[C@@H]([NH3+])c1ccc(O)c(Br)c1 ZINC000095639463 783823982 /nfs/dbraw/zinc/82/39/82/783823982.db2.gz GJDWQBHKMMKSHO-QMMMGPOBSA-N 1 2 260.087 1.328 50 0 CDAALO Cc1cccc(OC2C[NH+](C[C@@H]3CCC(=O)O3)C2)c1 ZINC000828257891 926086645 /nfs/dbraw/zinc/08/66/45/926086645.db2.gz DXRXLVCAYRPGLE-ZDUSSCGKSA-N 1 2 261.321 1.764 50 0 CDAALO C[N@@H+]1CCC[C@@H]1c1cc(C(=O)NCCc2ccccn2)[nH]n1 ZINC000585121707 930988415 /nfs/dbraw/zinc/98/84/15/930988415.db2.gz WYVVTMLDFDSIEU-OAHLLOKOSA-N 1 2 299.378 1.544 50 0 CDAALO C[N@H+]1CCC[C@@H]1c1cc(C(=O)NCCc2ccccn2)[nH]n1 ZINC000585121707 930988422 /nfs/dbraw/zinc/98/84/22/930988422.db2.gz WYVVTMLDFDSIEU-OAHLLOKOSA-N 1 2 299.378 1.544 50 0 CDAALO C[N@@H+]1CCc2nc(C(=O)N[C@@H]3CCCC[C@@H]3O)sc2C1 ZINC000096012695 185065744 /nfs/dbraw/zinc/06/57/44/185065744.db2.gz WXCDPZGMIPGMPP-KOLCDFICSA-N 1 2 295.408 1.164 50 0 CDAALO C[N@H+]1CCc2nc(C(=O)N[C@@H]3CCCC[C@@H]3O)sc2C1 ZINC000096012695 185065745 /nfs/dbraw/zinc/06/57/45/185065745.db2.gz WXCDPZGMIPGMPP-KOLCDFICSA-N 1 2 295.408 1.164 50 0 CDAALO CC(=O)[C@](C)(O)C[NH+]1CCN(c2ccccc2Cl)CC1 ZINC000241515755 361751931 /nfs/dbraw/zinc/75/19/31/361751931.db2.gz OHTIKKPGECOLNF-OAHLLOKOSA-N 1 2 296.798 1.802 50 0 CDAALO CCc1cccc(OC2CN(c3cc(N)nc[nH+]3)C2)c1 ZINC000096149766 185107200 /nfs/dbraw/zinc/10/72/00/185107200.db2.gz NWBYAAMEIFTZES-UHFFFAOYSA-N 1 2 270.336 1.889 50 0 CDAALO COc1ccccc1CC(=O)OC[C@H](C)[NH+]1CCOCC1 ZINC000252498676 361844062 /nfs/dbraw/zinc/84/40/62/361844062.db2.gz RIGGOPDJVGQYAV-ZDUSSCGKSA-N 1 2 293.363 1.502 50 0 CDAALO CCCn1cnnc1C[N@H+](C)CCn1ccc(C)n1 ZINC000244734550 361860360 /nfs/dbraw/zinc/86/03/60/361860360.db2.gz NHUMKKDVPJYLGG-UHFFFAOYSA-N 1 2 262.361 1.325 50 0 CDAALO CCCn1cnnc1C[N@@H+](C)CCn1ccc(C)n1 ZINC000244734550 361860365 /nfs/dbraw/zinc/86/03/65/361860365.db2.gz NHUMKKDVPJYLGG-UHFFFAOYSA-N 1 2 262.361 1.325 50 0 CDAALO CCNC(=O)CC[NH+]1CC(Oc2cccc(Cl)c2)C1 ZINC000244724003 361860379 /nfs/dbraw/zinc/86/03/79/361860379.db2.gz MLVZUBQFBXUYFX-UHFFFAOYSA-N 1 2 282.771 1.929 50 0 CDAALO Cc1cc(C)[nH+]c(CN(C)CC(=O)NC[C@@H]2CCCO2)c1 ZINC000244778765 361863045 /nfs/dbraw/zinc/86/30/45/361863045.db2.gz PWCZMAZFOUACGS-HNNXBMFYSA-N 1 2 291.395 1.425 50 0 CDAALO Cc1cc(C)nc(C[N@H+](C)CC(=O)NC[C@@H]2CCCO2)c1 ZINC000244778765 361863051 /nfs/dbraw/zinc/86/30/51/361863051.db2.gz PWCZMAZFOUACGS-HNNXBMFYSA-N 1 2 291.395 1.425 50 0 CDAALO Cc1cc(C)nc(C[N@@H+](C)CC(=O)NC[C@@H]2CCCO2)c1 ZINC000244778765 361863059 /nfs/dbraw/zinc/86/30/59/361863059.db2.gz PWCZMAZFOUACGS-HNNXBMFYSA-N 1 2 291.395 1.425 50 0 CDAALO CNC(=O)C[N@H+](C)[C@@H](C)c1cc(-c2ccccc2)n[nH]1 ZINC000244795067 361863767 /nfs/dbraw/zinc/86/37/67/361863767.db2.gz QYWKZGBXCMLUJB-NSHDSACASA-N 1 2 272.352 1.816 50 0 CDAALO CNC(=O)C[N@@H+](C)[C@@H](C)c1cc(-c2ccccc2)n[nH]1 ZINC000244795067 361863768 /nfs/dbraw/zinc/86/37/68/361863768.db2.gz QYWKZGBXCMLUJB-NSHDSACASA-N 1 2 272.352 1.816 50 0 CDAALO O=C(NC[C@@H]1C[N@@H+](C2CC2)CCO1)c1ccc(O)cc1F ZINC000097232811 342205497 /nfs/dbraw/zinc/20/54/97/342205497.db2.gz RJYYHQOEBLODQR-GFCCVEGCSA-N 1 2 294.326 1.124 50 0 CDAALO O=C(NC[C@@H]1C[N@H+](C2CC2)CCO1)c1ccc(O)cc1F ZINC000097232811 342205498 /nfs/dbraw/zinc/20/54/98/342205498.db2.gz RJYYHQOEBLODQR-GFCCVEGCSA-N 1 2 294.326 1.124 50 0 CDAALO Cc1n[nH]cc1C[N@H+](C)CC(=O)NCC1CCCCC1 ZINC000585136891 342216098 /nfs/dbraw/zinc/21/60/98/342216098.db2.gz XXDCAXWOKVSGLU-UHFFFAOYSA-N 1 2 278.400 1.846 50 0 CDAALO Cc1n[nH]cc1C[N@@H+](C)CC(=O)NCC1CCCCC1 ZINC000585136891 342216099 /nfs/dbraw/zinc/21/60/99/342216099.db2.gz XXDCAXWOKVSGLU-UHFFFAOYSA-N 1 2 278.400 1.846 50 0 CDAALO OC[C@H]1CCCCN1c1cc(NC2CCOCC2)[nH+]cn1 ZINC000183145321 539143922 /nfs/dbraw/zinc/14/39/22/539143922.db2.gz GICMUOFKWOSUOT-CYBMUJFWSA-N 1 2 292.383 1.419 50 0 CDAALO OC[C@H]1CCCCN1c1cc(NC2CCOCC2)nc[nH+]1 ZINC000183145321 539143923 /nfs/dbraw/zinc/14/39/23/539143923.db2.gz GICMUOFKWOSUOT-CYBMUJFWSA-N 1 2 292.383 1.419 50 0 CDAALO Cc1cn2c([nH+]1)CC[C@@H](NC(=O)c1cncnc1C)C2 ZINC000075573001 362094898 /nfs/dbraw/zinc/09/48/98/362094898.db2.gz FTHAEWIJLJKHGW-LLVKDONJSA-N 1 2 271.324 1.035 50 0 CDAALO COC(=O)[C@H]([NH2+][C@H]1CCc2ccccc2C1)[C@H](C)O ZINC000249158661 362400709 /nfs/dbraw/zinc/40/07/09/362400709.db2.gz ZIPAEWXPHPZZNY-LEWSCRJBSA-N 1 2 263.337 1.056 50 0 CDAALO COC(=O)[C@@H]([NH2+]C1CC(c2ccccc2)C1)[C@@H](C)O ZINC000191966175 362583347 /nfs/dbraw/zinc/58/33/47/362583347.db2.gz WQJPFTCFDVCQMK-OFVDZJKFSA-N 1 2 263.337 1.445 50 0 CDAALO CCc1cccnc1C(=O)NC[C@@H](C)[NH+]1CCOCC1 ZINC000270911229 190866977 /nfs/dbraw/zinc/86/69/77/190866977.db2.gz LWUGWZNVFHTZQF-GFCCVEGCSA-N 1 2 277.368 1.095 50 0 CDAALO COCc1cc(CNC(=O)[C@H]2CCCCC[N@@H+]2C)n[nH]1 ZINC000091289090 180122286 /nfs/dbraw/zinc/12/22/86/180122286.db2.gz PAPALQOJCYFDGF-CYBMUJFWSA-N 1 2 280.372 1.047 50 0 CDAALO COCc1cc(CNC(=O)[C@H]2CCCCC[N@H+]2C)n[nH]1 ZINC000091289090 180122287 /nfs/dbraw/zinc/12/22/87/180122287.db2.gz PAPALQOJCYFDGF-CYBMUJFWSA-N 1 2 280.372 1.047 50 0 CDAALO c1cn(-c2ccccc2CNc2ccc3nnnn3n2)c[nH+]1 ZINC000091506242 180175892 /nfs/dbraw/zinc/17/58/92/180175892.db2.gz DQRIDAKDFQPFIG-UHFFFAOYSA-N 1 2 292.306 1.317 50 0 CDAALO COC(=O)N1C[C@H]2CC[C@@H]1C[N@H+](Cc1cscn1)C2 ZINC000091665351 180220963 /nfs/dbraw/zinc/22/09/63/180220963.db2.gz OJVUPEMVLIRZKF-CMPLNLGQSA-N 1 2 281.381 1.806 50 0 CDAALO COC(=O)N1C[C@H]2CC[C@@H]1C[N@@H+](Cc1cscn1)C2 ZINC000091665351 180220965 /nfs/dbraw/zinc/22/09/65/180220965.db2.gz OJVUPEMVLIRZKF-CMPLNLGQSA-N 1 2 281.381 1.806 50 0 CDAALO COC(=O)[C@H]1CCCCC[C@@H]1[NH2+]Cc1noc(C)n1 ZINC000097099541 351600411 /nfs/dbraw/zinc/60/04/11/351600411.db2.gz ZHPSQIWTHBGVKC-QWRGUYRKSA-N 1 2 267.329 1.590 50 0 CDAALO CCc1c[nH+]c(C)nc1N1CC[C@@H](N(CC)C(C)=O)C1 ZINC000065500213 363290490 /nfs/dbraw/zinc/29/04/90/363290490.db2.gz XAZPSEYYVDOFAN-CQSZACIVSA-N 1 2 276.384 1.795 50 0 CDAALO Cc1cccc(NC(=S)NCC[NH+]2CCOCC2)c1C ZINC000013522422 356347537 /nfs/dbraw/zinc/34/75/37/356347537.db2.gz YQJPUDTUBWJUBS-UHFFFAOYSA-N 1 2 293.436 1.922 50 0 CDAALO CN(C)C(=O)[C@@H]1CCC[N@@H+]1CC(=O)Nc1ccc(F)cc1 ZINC000014199774 356379432 /nfs/dbraw/zinc/37/94/32/356379432.db2.gz SIRULELEVHVVPW-ZDUSSCGKSA-N 1 2 293.342 1.317 50 0 CDAALO CN(C)C(=O)[C@@H]1CCC[N@H+]1CC(=O)Nc1ccc(F)cc1 ZINC000014199774 356379434 /nfs/dbraw/zinc/37/94/34/356379434.db2.gz SIRULELEVHVVPW-ZDUSSCGKSA-N 1 2 293.342 1.317 50 0 CDAALO COC(=O)[C@@H]1C[C@H](Oc2ccc(C(F)(F)F)cc2)C[NH2+]1 ZINC000014632567 356393626 /nfs/dbraw/zinc/39/36/26/356393626.db2.gz GXXYZBVJPVRHHP-QWRGUYRKSA-N 1 2 289.253 1.988 50 0 CDAALO C[C@@H]1C[N@@H+](CC(=O)NC2CCCCC2)C[C@H](C)O1 ZINC000015481751 356417210 /nfs/dbraw/zinc/41/72/10/356417210.db2.gz ADXBCNHKZAXLMY-TXEJJXNPSA-N 1 2 254.374 1.545 50 0 CDAALO C[C@@H]1C[N@H+](CC(=O)NC2CCCCC2)C[C@H](C)O1 ZINC000015481751 356417213 /nfs/dbraw/zinc/41/72/13/356417213.db2.gz ADXBCNHKZAXLMY-TXEJJXNPSA-N 1 2 254.374 1.545 50 0 CDAALO COC(=O)[C@@H]1C[C@@H](Oc2ccc(F)cc2Cl)C[NH2+]1 ZINC000019735796 356498491 /nfs/dbraw/zinc/49/84/91/356498491.db2.gz BYOXPBJIZFGMQZ-SCZZXKLOSA-N 1 2 273.691 1.761 50 0 CDAALO C[C@@H](Oc1ccc(F)cc1)C(=O)NCC[NH+]1CCOCC1 ZINC000019861488 356510337 /nfs/dbraw/zinc/51/03/37/356510337.db2.gz LFJRYHNIAJFKKY-GFCCVEGCSA-N 1 2 296.342 1.041 50 0 CDAALO CCCc1noc(C[N@H+](C)CCc2cnn(C)c2)n1 ZINC000023337768 356640734 /nfs/dbraw/zinc/64/07/34/356640734.db2.gz VUVKGBBBUUWNFK-UHFFFAOYSA-N 1 2 263.345 1.430 50 0 CDAALO CCCc1noc(C[N@@H+](C)CCc2cnn(C)c2)n1 ZINC000023337768 356640736 /nfs/dbraw/zinc/64/07/36/356640736.db2.gz VUVKGBBBUUWNFK-UHFFFAOYSA-N 1 2 263.345 1.430 50 0 CDAALO C[C@@H](C(N)=O)[NH+]1CCN(Cc2c(F)cccc2Cl)CC1 ZINC000023332947 356640849 /nfs/dbraw/zinc/64/08/49/356640849.db2.gz MHLJYFMJJODSTA-JTQLQIEISA-N 1 2 299.777 1.471 50 0 CDAALO CC(=O)c1ccccc1OC[C@@H](O)Cn1cc[nH+]c1 ZINC000001077114 356813936 /nfs/dbraw/zinc/81/39/36/356813936.db2.gz IKEGDOHZCUFTKW-LBPRGKRZSA-N 1 2 260.293 1.526 50 0 CDAALO CCC[C@H]1SCCN1C(=O)[C@@H]1C[N@H+](C)CCO1 ZINC000095405604 357211484 /nfs/dbraw/zinc/21/14/84/357211484.db2.gz PQGOBBIVOVHVBK-WDEREUQCSA-N 1 2 258.387 1.019 50 0 CDAALO CCC[C@H]1SCCN1C(=O)[C@@H]1C[N@@H+](C)CCO1 ZINC000095405604 357211488 /nfs/dbraw/zinc/21/14/88/357211488.db2.gz PQGOBBIVOVHVBK-WDEREUQCSA-N 1 2 258.387 1.019 50 0 CDAALO Cc1nc(N2CCOCC2)c(N)c(-c2ccccc2)[nH+]1 ZINC000096282039 357287462 /nfs/dbraw/zinc/28/74/62/357287462.db2.gz CAYSTYWZIWNFMO-UHFFFAOYSA-N 1 2 270.336 1.871 50 0 CDAALO CN1N=C2[C@H]([C@@H]1c1ccc3c(c1)OCO3)[NH+]1CCC2CC1 ZINC000019759832 283260216 /nfs/dbraw/zinc/26/02/16/283260216.db2.gz ZRLAKDQKFWWAAZ-JKSUJKDBSA-N 1 2 285.347 1.852 50 0 CDAALO COc1cccc(C[N@H+](C)[C@@H](C)C(=O)N(C)C)c1F ZINC000065460852 357543457 /nfs/dbraw/zinc/54/34/57/357543457.db2.gz BJDIBWWJIHYITD-JTQLQIEISA-N 1 2 268.332 1.743 50 0 CDAALO COc1cccc(C[N@@H+](C)[C@@H](C)C(=O)N(C)C)c1F ZINC000065460852 357543458 /nfs/dbraw/zinc/54/34/58/357543458.db2.gz BJDIBWWJIHYITD-JTQLQIEISA-N 1 2 268.332 1.743 50 0 CDAALO CCNc1ccnc(N(C)C[C@H](C)[NH+]2CCOCC2)n1 ZINC000065500856 357545445 /nfs/dbraw/zinc/54/54/45/357545445.db2.gz FECDPKLJMAIVNV-LBPRGKRZSA-N 1 2 279.388 1.065 50 0 CDAALO c1c[nH+]c(CN2CCN(c3nc4ccccc4o3)CC2)[nH]1 ZINC000067447057 357609555 /nfs/dbraw/zinc/60/95/55/357609555.db2.gz VWTZJOHKEHEUAY-UHFFFAOYSA-N 1 2 283.335 1.873 50 0 CDAALO C[C@]1(C(=O)NCC2(Cn3cc[nH+]c3)CC2)CCCCO1 ZINC000067587843 357613303 /nfs/dbraw/zinc/61/33/03/357613303.db2.gz FONXOGBIKAEWBO-CQSZACIVSA-N 1 2 277.368 1.739 50 0 CDAALO Nc1cncc(-c2cc(N3CCCC3)nc(N)[nH+]2)c1 ZINC000426573053 283278484 /nfs/dbraw/zinc/27/84/84/283278484.db2.gz JZKWONSNRRFBTG-UHFFFAOYSA-N 1 2 256.313 1.134 50 0 CDAALO COCCO[C@H]1CCN(C(=O)Nc2cc[nH+]c(C)c2)C1 ZINC000186736311 357680833 /nfs/dbraw/zinc/68/08/33/357680833.db2.gz AHEUARVEEQUBHM-ZDUSSCGKSA-N 1 2 279.340 1.659 50 0 CDAALO C[C@H](C[S@@](C)=O)[N@H+](C)CC(=O)N1CCCCCC1 ZINC000097109138 357984844 /nfs/dbraw/zinc/98/48/44/357984844.db2.gz GGQOZPZFRUCCEW-XIKOKIGWSA-N 1 2 274.430 1.088 50 0 CDAALO C[C@H](C[S@@](C)=O)[N@@H+](C)CC(=O)N1CCCCCC1 ZINC000097109138 357984849 /nfs/dbraw/zinc/98/48/49/357984849.db2.gz GGQOZPZFRUCCEW-XIKOKIGWSA-N 1 2 274.430 1.088 50 0 CDAALO COCCn1cc[nH+]c1[C@@H]1CCCN(C(=O)CSC)C1 ZINC000095499158 358695334 /nfs/dbraw/zinc/69/53/34/358695334.db2.gz AUCWFMRBIJKWAG-GFCCVEGCSA-N 1 2 297.424 1.599 50 0 CDAALO C[C@@H]1CCc2[nH]nc(C(=O)N3CCc4[nH]c[nH+]c4C3)c2C1 ZINC000096162816 358712459 /nfs/dbraw/zinc/71/24/59/358712459.db2.gz YEOYKBRZMFHMNM-SECBINFHSA-N 1 2 285.351 1.456 50 0 CDAALO C[C@@H]1CCc2[nH]nc(C(=O)N3CCc4[nH+]c[nH]c4C3)c2C1 ZINC000096162816 358712460 /nfs/dbraw/zinc/71/24/60/358712460.db2.gz YEOYKBRZMFHMNM-SECBINFHSA-N 1 2 285.351 1.456 50 0 CDAALO CC[C@H]1COCCN1C(=O)CC1=CSC2=[NH+]CCCN12 ZINC000102826166 358893155 /nfs/dbraw/zinc/89/31/55/358893155.db2.gz LMVTZDSVFFFMCK-NSHDSACASA-N 1 2 295.408 1.664 50 0 CDAALO Cn1cc[nH+]c1CNC(=O)c1ccc2ncccc2c1 ZINC000216129582 358926565 /nfs/dbraw/zinc/92/65/65/358926565.db2.gz TZBJTGMIXBCHDW-UHFFFAOYSA-N 1 2 266.304 1.898 50 0 CDAALO COc1cc(C(=O)NCc2ccc[nH+]c2N)ccc1F ZINC000219377863 359093311 /nfs/dbraw/zinc/09/33/11/359093311.db2.gz VLBYXYIKDAEONT-UHFFFAOYSA-N 1 2 275.283 1.742 50 0 CDAALO Cn1cc[nH+]c1[C@H](NC(=O)c1cnco1)c1ccccc1 ZINC000221198086 359217175 /nfs/dbraw/zinc/21/71/75/359217175.db2.gz HYUGMEFAKXILGF-CYBMUJFWSA-N 1 2 282.303 1.928 50 0 CDAALO Cc1cc(CN(C)C(=O)C[N@H+](C)Cc2ccncc2)no1 ZINC000223433221 359425546 /nfs/dbraw/zinc/42/55/46/359425546.db2.gz BWATVGJVFSCDHT-UHFFFAOYSA-N 1 2 288.351 1.468 50 0 CDAALO Cc1cc(CN(C)C(=O)C[N@@H+](C)Cc2ccncc2)no1 ZINC000223433221 359425552 /nfs/dbraw/zinc/42/55/52/359425552.db2.gz BWATVGJVFSCDHT-UHFFFAOYSA-N 1 2 288.351 1.468 50 0 CDAALO O=C(NCC[N@H+]1C[C@H]2CC[C@@H](C1)O2)c1ccnc(Cl)c1 ZINC000408520823 359916828 /nfs/dbraw/zinc/91/68/28/359916828.db2.gz ZDDLLRHQEYFRFG-TXEJJXNPSA-N 1 2 295.770 1.328 50 0 CDAALO O=C(NCC[N@@H+]1C[C@H]2CC[C@@H](C1)O2)c1ccnc(Cl)c1 ZINC000408520823 359916833 /nfs/dbraw/zinc/91/68/33/359916833.db2.gz ZDDLLRHQEYFRFG-TXEJJXNPSA-N 1 2 295.770 1.328 50 0 CDAALO O=c1nc(CSC2=[NH+]CCCN2)[nH]c2ccsc21 ZINC000014129580 360046603 /nfs/dbraw/zinc/04/66/03/360046603.db2.gz WPCYRGMLHRILBJ-UHFFFAOYSA-N 1 2 280.378 1.567 50 0 CDAALO Cc1n[nH]c(C)c1CNc1cc([C@H]2CCOC2)[nH+]c(C)n1 ZINC000426510635 360677697 /nfs/dbraw/zinc/67/76/97/360677697.db2.gz NINMLSZWMPKVLN-LBPRGKRZSA-N 1 2 287.367 1.663 50 0 CDAALO Cc1[nH+]c[nH]c1CSCCNC(=O)C[C@@H]1CCCOC1 ZINC000426667349 360694312 /nfs/dbraw/zinc/69/43/12/360694312.db2.gz BNLCCZADFQKGOM-LBPRGKRZSA-N 1 2 297.424 1.884 50 0 CDAALO Cc1ccc(NC(=O)NCc2ncn(C)n2)c(C)[nH+]1 ZINC000179338360 189187001 /nfs/dbraw/zinc/18/70/01/189187001.db2.gz ZZBVKQLJBICLFK-UHFFFAOYSA-N 1 2 260.301 1.149 50 0 CDAALO COc1ccc2ncn(Cc3[nH]c(C)c[nH+]3)c(=O)c2c1 ZINC000032507912 360953471 /nfs/dbraw/zinc/95/34/71/360953471.db2.gz WCESQAPKQGGUEU-UHFFFAOYSA-N 1 2 270.292 1.485 50 0 CDAALO CC(=O)NC[C@@H]1C[N@H+](Cc2cc(F)ccc2C)CCO1 ZINC000180164404 189240784 /nfs/dbraw/zinc/24/07/84/189240784.db2.gz DWBMFJVUHHDUMU-OAHLLOKOSA-N 1 2 280.343 1.471 50 0 CDAALO CC(=O)NC[C@@H]1C[N@@H+](Cc2cc(F)ccc2C)CCO1 ZINC000180164404 189240785 /nfs/dbraw/zinc/24/07/85/189240785.db2.gz DWBMFJVUHHDUMU-OAHLLOKOSA-N 1 2 280.343 1.471 50 0 CDAALO O[C@@H](COc1cccc2ccccc21)C[NH+]1CCOCC1 ZINC000019376391 361460105 /nfs/dbraw/zinc/46/01/05/361460105.db2.gz CGTJUMFMARLZOY-OAHLLOKOSA-N 1 2 287.359 1.912 50 0 in-vitro CDAALO Cn1cc[nH+]c1[C@H]1CN(C(=O)OC(C)(C)C)CCN1 ZINC000170603814 365074532 /nfs/dbraw/zinc/07/45/32/365074532.db2.gz QOYZRQSWXCLPIO-SNVBAGLBSA-N 1 2 266.345 1.302 50 0 CDAALO COc1ccnc(NC(=O)c2ccn3cc[nH+]c3c2)c1 ZINC000089985367 367004071 /nfs/dbraw/zinc/00/40/71/367004071.db2.gz KWJSLCZOUSYXSM-UHFFFAOYSA-N 1 2 268.276 1.990 50 0 CDAALO Cc1cnn([C@H](C)[C@H](C)[NH2+][C@H]2C[C@@H](C)OC2=O)c1 ZINC000252474566 367537059 /nfs/dbraw/zinc/53/70/59/367537059.db2.gz HPMNODGYQYOTHD-KXNHARMFSA-N 1 2 251.330 1.435 50 0 CDAALO O=C(N[C@@H]1c2ccccc2C[C@H]1O)[C@H]1CCc2[nH+]c[nH]c2C1 ZINC000252516327 367738089 /nfs/dbraw/zinc/73/80/89/367738089.db2.gz RVXFNSFYLBGRJH-IUIKQTSFSA-N 1 2 297.358 1.289 50 0 CDAALO O=C(N[C@@H]1c2ccccc2C[C@H]1O)[C@H]1CCc2[nH]c[nH+]c2C1 ZINC000252516327 367738095 /nfs/dbraw/zinc/73/80/95/367738095.db2.gz RVXFNSFYLBGRJH-IUIKQTSFSA-N 1 2 297.358 1.289 50 0 CDAALO COc1ncnc(N)c1C[N@@H+]1CC(C)(C)C1(C)C ZINC000093507972 374762034 /nfs/dbraw/zinc/76/20/34/374762034.db2.gz OYUZXRGIZYHCNO-UHFFFAOYSA-N 1 2 250.346 1.688 50 0 CDAALO COc1ncnc(N)c1C[N@H+]1CC(C)(C)C1(C)C ZINC000093507972 374762040 /nfs/dbraw/zinc/76/20/40/374762040.db2.gz OYUZXRGIZYHCNO-UHFFFAOYSA-N 1 2 250.346 1.688 50 0 CDAALO C[NH+]1CCC2(CC1)[NH2+][C@@H](C(=O)[O-])Cc1c3ccccc3[nH]c12 ZINC000020111321 374844042 /nfs/dbraw/zinc/84/40/42/374844042.db2.gz CKYCEPDDUKCISS-CQSZACIVSA-N 1 2 299.374 1.688 50 0 biogenic CDAALO O[C@@H](COc1cccc2c1CCCC2)C[NH+]1CCOCC1 ZINC000095439071 374939463 /nfs/dbraw/zinc/93/94/63/374939463.db2.gz YZWNYHMMGRFERR-OAHLLOKOSA-N 1 2 291.391 1.637 50 0 CDAALO O=C(NCCc1c[nH+]c[nH]1)c1cc(-c2cccs2)n[nH]1 ZINC000095478143 374970386 /nfs/dbraw/zinc/97/03/86/374970386.db2.gz NGXMKXOWIQOUTN-UHFFFAOYSA-N 1 2 287.348 1.834 50 0 CDAALO O=C(NCCc1c[nH]c[nH+]1)c1cc(-c2cccs2)n[nH]1 ZINC000095478143 374970396 /nfs/dbraw/zinc/97/03/96/374970396.db2.gz NGXMKXOWIQOUTN-UHFFFAOYSA-N 1 2 287.348 1.834 50 0 CDAALO Cc1ccc(CC(=O)N[C@@H]2CCc3[nH+]ccn3C2)cn1 ZINC000097197672 375152584 /nfs/dbraw/zinc/15/25/84/375152584.db2.gz RQXSXPLYHYYADD-CYBMUJFWSA-N 1 2 270.336 1.260 50 0 CDAALO O=C(NCc1ccc[nH+]c1N1CCOCC1)c1ccncc1 ZINC000031326878 375779273 /nfs/dbraw/zinc/77/92/73/375779273.db2.gz DRQQYSQAFZBAEL-UHFFFAOYSA-N 1 2 298.346 1.243 50 0 CDAALO C[N@@H+]1CCc2nc(C(=O)N[C@@H]3CCCC[C@H]3O)sc2C1 ZINC000242164700 376020542 /nfs/dbraw/zinc/02/05/42/376020542.db2.gz WXCDPZGMIPGMPP-MWLCHTKSSA-N 1 2 295.408 1.164 50 0 CDAALO C[N@H+]1CCc2nc(C(=O)N[C@@H]3CCCC[C@H]3O)sc2C1 ZINC000242164700 376020547 /nfs/dbraw/zinc/02/05/47/376020547.db2.gz WXCDPZGMIPGMPP-MWLCHTKSSA-N 1 2 295.408 1.164 50 0 CDAALO Cc1cn2c([nH+]1)CC[C@@H](NC(=O)c1ccnc(C)n1)C2 ZINC000097199248 390841104 /nfs/dbraw/zinc/84/11/04/390841104.db2.gz ZXVRCQPBPXXONT-LLVKDONJSA-N 1 2 271.324 1.035 50 0 CDAALO CCNC(=O)N1CC[NH+](CCC(=O)c2ccccc2)CC1 ZINC000181975901 391077308 /nfs/dbraw/zinc/07/73/08/391077308.db2.gz UIBCELOYUTWQBP-UHFFFAOYSA-N 1 2 289.379 1.607 50 0 CDAALO O=C(C[C@@H]1[NH2+]CCNC1=O)Nc1cccc2ccccc21 ZINC000009306430 170370950 /nfs/dbraw/zinc/37/09/50/170370950.db2.gz BGZKMMYGSZWPLU-AWEZNQCLSA-N 1 2 283.331 1.256 50 0 CDAALO C[C@H](CN(C)C(=O)c1ccnc(Cl)c1)[NH+]1CCOCC1 ZINC000020256523 171111217 /nfs/dbraw/zinc/11/12/17/171111217.db2.gz CSYMDRMYRVRAQK-LLVKDONJSA-N 1 2 297.786 1.528 50 0 CDAALO COc1ccc2c(C[NH+]3CCOCC3)cc(=O)oc2c1 ZINC000020274014 171130914 /nfs/dbraw/zinc/13/09/14/171130914.db2.gz IFZAWUQJQYBPBI-UHFFFAOYSA-N 1 2 275.304 1.634 50 0 biogenic CDAALO O=C([O-])[C@@H]1CS/C(=C\c2ccc(-n3cc[nH+]c3)cc2)[NH2+]1 ZINC000020445337 171206373 /nfs/dbraw/zinc/20/63/73/171206373.db2.gz BHTKJYOIXYTTLX-BPLGCGBFSA-N 1 2 287.344 1.960 50 0 CDAALO C[C@@H](C(=O)NCCc1cn2ccccc2[nH+]1)n1cccn1 ZINC000020636970 171268321 /nfs/dbraw/zinc/26/83/21/171268321.db2.gz RSKKWIFJTNXRMJ-LBPRGKRZSA-N 1 2 283.335 1.451 50 0 CDAALO Cc1c[nH]c(CN(C)Cc2cn(-c3ccccc3)nn2)[nH+]1 ZINC000072161840 176329862 /nfs/dbraw/zinc/32/98/62/176329862.db2.gz SIFSEGFPUNBMCJ-UHFFFAOYSA-N 1 2 282.351 1.931 50 0 CDAALO CCNc1nc(C)c(C(=O)N[C@@H](C)c2[nH]cc(C)[nH+]2)s1 ZINC000534658781 328341263 /nfs/dbraw/zinc/34/12/63/328341263.db2.gz KNJHQLPALYWYKN-VIFPVBQESA-N 1 2 293.396 1.828 50 0 CDAALO C[NH+]1CCN(C(=O)c2ccnc(-c3ccoc3)c2)CC1 ZINC000534676272 328351767 /nfs/dbraw/zinc/35/17/67/328351767.db2.gz AAIWKWZWXVQOQL-UHFFFAOYSA-N 1 2 271.320 1.729 50 0 CDAALO CN(Cc1[nH]cc[nH+]1)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000585086392 482822899 /nfs/dbraw/zinc/82/28/99/482822899.db2.gz QMUPZDUGNFTIJL-UHFFFAOYSA-N 1 2 288.307 1.845 50 0 CDAALO C[C@H](C[NH+]1CCOCC1)OC(=O)c1cscn1 ZINC000096502344 534066414 /nfs/dbraw/zinc/06/64/14/534066414.db2.gz KGDCXZHXNCFVHG-SECBINFHSA-N 1 2 256.327 1.021 50 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1.835 50 0 CDAALO O=C(C[C@@H]1CCCC1=O)Nc1c[nH+]c2n1CCCC2 ZINC000067884169 357634979 /nfs/dbraw/zinc/63/49/79/357634979.db2.gz MKQDDKRERFMGCG-JTQLQIEISA-N 1 2 261.325 1.917 50 0 CDAALO Cc1cc(C)n(C[C@@H](C)Nc2[nH+]cnc3c2c(C)nn3C)n1 ZINC000072419228 357833681 /nfs/dbraw/zinc/83/36/81/357833681.db2.gz AQURFIJGWFYFFG-SNVBAGLBSA-N 1 2 299.382 1.986 50 0 CDAALO Cc1cn2c([nH+]1)CC[C@@H](NC(=O)c1ccc(C)nc1)C2 ZINC000097199173 358187548 /nfs/dbraw/zinc/18/75/48/358187548.db2.gz AFAJJIXYBSEDEJ-CYBMUJFWSA-N 1 2 270.336 1.640 50 0 CDAALO Cc1cn2c([nH+]1)CC[C@@H](NC(=O)COCC(F)(F)F)C2 ZINC000097198904 358188029 /nfs/dbraw/zinc/18/80/29/358188029.db2.gz KJHYTRXPHBFZGA-SECBINFHSA-N 1 2 291.273 1.201 50 0 CDAALO COC[C@H](C)NC(=S)N1CCN(c2cccc[nH+]2)CC1 ZINC000013039547 366418669 /nfs/dbraw/zinc/41/86/69/366418669.db2.gz PCLATADXVOZBHO-LBPRGKRZSA-N 1 2 294.424 1.113 50 0 CDAALO O=C1[C@H]2CC[C@H](C[N@H+](Cc3nccs3)C2)N1CC1CC1 ZINC000095354372 358683279 /nfs/dbraw/zinc/68/32/79/358683279.db2.gz 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/nfs/dbraw/zinc/94/74/38/358947438.db2.gz IDPOZCMKYIFKKP-KBPBESRZSA-N 1 2 275.352 1.248 50 0 CDAALO CCn1c(C[N@@H+](C)[C@H]2COC[C@@H]2O)nc2ccccc21 ZINC000216481448 358947439 /nfs/dbraw/zinc/94/74/39/358947439.db2.gz IDPOZCMKYIFKKP-KBPBESRZSA-N 1 2 275.352 1.248 50 0 CDAALO CCCc1cc(N2C[C@H](O)[C@@H](OCC)C2)nc(C)[nH+]1 ZINC000219287890 359086396 /nfs/dbraw/zinc/08/63/96/359086396.db2.gz HGXNCCVFHXBNGJ-STQMWFEESA-N 1 2 265.357 1.324 50 0 CDAALO Cc1cccc(C[N@@H+]2CCCn3nc(CO)cc3C2)n1 ZINC000221421338 359247520 /nfs/dbraw/zinc/24/75/20/359247520.db2.gz BDMQMNMGVOVUKE-UHFFFAOYSA-N 1 2 272.352 1.485 50 0 CDAALO Cc1cccc(C[N@H+]2CCCn3nc(CO)cc3C2)n1 ZINC000221421338 359247523 /nfs/dbraw/zinc/24/75/23/359247523.db2.gz BDMQMNMGVOVUKE-UHFFFAOYSA-N 1 2 272.352 1.485 50 0 CDAALO C[N@@H+]1Cc2cccn2C[C@@H]1CNC(=O)NCc1ccccc1 ZINC000257181500 359396221 /nfs/dbraw/zinc/39/62/21/359396221.db2.gz NGACELLVHARMRP-INIZCTEOSA-N 1 2 298.390 1.802 50 0 CDAALO C[N@H+]1Cc2cccn2C[C@@H]1CNC(=O)NCc1ccccc1 ZINC000257181500 359396224 /nfs/dbraw/zinc/39/62/24/359396224.db2.gz NGACELLVHARMRP-INIZCTEOSA-N 1 2 298.390 1.802 50 0 CDAALO CC(C)=CC(=O)NCC[NH+]1CCN(C(=O)C=C(C)C)CC1 ZINC000408516700 359900307 /nfs/dbraw/zinc/90/03/07/359900307.db2.gz QCLIFZCFHIKCTO-UHFFFAOYSA-N 1 2 293.411 1.179 50 0 CDAALO CC[C@H](Cn1cc[nH+]c1)NC(=O)c1ccn(C)c1C ZINC000426496655 360573135 /nfs/dbraw/zinc/57/31/35/360573135.db2.gz HMLWDIBELBCULZ-GFCCVEGCSA-N 1 2 260.341 1.739 50 0 CDAALO Cc1[nH]c2ccc(CNC(=O)C[C@@H]3CCOC3)cc2[nH+]1 ZINC000426535415 360682286 /nfs/dbraw/zinc/68/22/86/360682286.db2.gz GUJXZOIHVZXPDT-LBPRGKRZSA-N 1 2 273.336 1.914 50 0 CDAALO Cc1[nH]c2cc(CNC(=O)C[C@@H]3CCOC3)ccc2[nH+]1 ZINC000426535415 360682290 /nfs/dbraw/zinc/68/22/90/360682290.db2.gz GUJXZOIHVZXPDT-LBPRGKRZSA-N 1 2 273.336 1.914 50 0 CDAALO Cc1[nH+]c2ccccn2c1CC(=O)NCc1ccno1 ZINC000426715800 360698774 /nfs/dbraw/zinc/69/87/74/360698774.db2.gz BNUNFOFQHGFGAZ-UHFFFAOYSA-N 1 2 270.292 1.490 50 0 CDAALO CCOC1CC(O)(CNC(=O)Nc2cc[nH+]cc2C)C1 ZINC000278193865 366786828 /nfs/dbraw/zinc/78/68/28/366786828.db2.gz PAEPVUMWKMNSEQ-UHFFFAOYSA-N 1 2 279.340 1.442 50 0 CDAALO CC[C@](C)([NH2+]Cc1nnc(-c2cccc(F)c2)o1)C(N)=O ZINC000089941972 366974711 /nfs/dbraw/zinc/97/47/11/366974711.db2.gz MMDXWJCRIRQJPH-AWEZNQCLSA-N 1 2 292.314 1.619 50 0 CDAALO CS(=O)(=O)CC[NH2+]Cc1c(F)cccc1Cl ZINC000037740524 370039229 /nfs/dbraw/zinc/03/92/29/370039229.db2.gz UNDRBODYYKQSBI-UHFFFAOYSA-N 1 2 265.737 1.613 50 0 CDAALO Cc1csc(C(=O)NCCOCCn2cc[nH+]c2)c1 ZINC000575620167 372047188 /nfs/dbraw/zinc/04/71/88/372047188.db2.gz QMQMSWYDJQENAG-UHFFFAOYSA-N 1 2 279.365 1.700 50 0 CDAALO Cc1ccc(C)n1CCCC(=O)NCCc1c[nH+]c[nH]1 ZINC000253413004 373720482 /nfs/dbraw/zinc/72/04/82/373720482.db2.gz SSPVQIMGEFZXFD-UHFFFAOYSA-N 1 2 274.368 1.967 50 0 biogenic CDAALO Cc1ccc(C)n1CCCC(=O)NCCc1c[nH]c[nH+]1 ZINC000253413004 373720490 /nfs/dbraw/zinc/72/04/90/373720490.db2.gz SSPVQIMGEFZXFD-UHFFFAOYSA-N 1 2 274.368 1.967 50 0 biogenic CDAALO CC(C)S(=O)(=O)N1CC[C@@H](Oc2cc[nH+]cc2)C1 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ZINC000220078971 391072741 /nfs/dbraw/zinc/07/27/41/391072741.db2.gz YWNAATUPEPIHDQ-CYBMUJFWSA-N 1 2 295.383 1.354 50 0 CDAALO CC[C@@H]1C(=O)NCC[N@H+]1Cc1ccccc1C(=O)N(C)C ZINC000417765705 391347395 /nfs/dbraw/zinc/34/73/95/391347395.db2.gz OJBDDFZYOQERFM-CQSZACIVSA-N 1 2 289.379 1.099 50 0 CDAALO CC[C@@H]1C(=O)NCC[N@@H+]1Cc1ccccc1C(=O)N(C)C ZINC000417765705 391347398 /nfs/dbraw/zinc/34/73/98/391347398.db2.gz OJBDDFZYOQERFM-CQSZACIVSA-N 1 2 289.379 1.099 50 0 CDAALO Cc1nnsc1C(=O)N1CC[N@@H+](C)Cc2ccccc21 ZINC000191408665 391476208 /nfs/dbraw/zinc/47/62/08/391476208.db2.gz RAACWRJNIIVBOM-UHFFFAOYSA-N 1 2 288.376 1.939 50 0 CDAALO Cc1nnsc1C(=O)N1CC[N@H+](C)Cc2ccccc21 ZINC000191408665 391476211 /nfs/dbraw/zinc/47/62/11/391476211.db2.gz RAACWRJNIIVBOM-UHFFFAOYSA-N 1 2 288.376 1.939 50 0 CDAALO Cc1nc(NC(c2nccn2C)c2nccn2C)cc[nH+]1 ZINC000528129612 391611509 /nfs/dbraw/zinc/61/15/09/391611509.db2.gz JJUFFXXVURDEED-UHFFFAOYSA-N 1 2 283.339 1.454 50 0 CDAALO COCC[C@@]1(CO)CCCN(c2nc(C)[nH+]cc2C)C1 ZINC000091650587 135072697 /nfs/dbraw/zinc/07/26/97/135072697.db2.gz NLTWSXYQGJCHIP-HNNXBMFYSA-N 1 2 279.384 1.709 50 0 CDAALO Cc1ccc(C(=O)N2CC[NH+](C)CC2)c(F)c1F ZINC000020362883 292055823 /nfs/dbraw/zinc/05/58/23/292055823.db2.gz NWJYYJXYUFYYDK-UHFFFAOYSA-N 1 2 254.280 1.661 50 0 CDAALO CC(C)[N@H+](CC(N)=O)CC(=O)NCc1cccc(Cl)c1 ZINC000009113346 170363947 /nfs/dbraw/zinc/36/39/47/170363947.db2.gz ONFNVFHFSQBBSC-UHFFFAOYSA-N 1 2 297.786 1.152 50 0 CDAALO CC(C)[N@@H+](CC(N)=O)CC(=O)NCc1cccc(Cl)c1 ZINC000009113346 170363948 /nfs/dbraw/zinc/36/39/48/170363948.db2.gz ONFNVFHFSQBBSC-UHFFFAOYSA-N 1 2 297.786 1.152 50 0 CDAALO Cc1ccc(NC(=O)C[N@@H+]2CCCC[C@@H]2C(N)=O)cc1C ZINC000009499790 170379225 /nfs/dbraw/zinc/37/92/25/170379225.db2.gz HYFAOIVLXGRZIE-CQSZACIVSA-N 1 2 289.379 1.582 50 0 CDAALO Cc1ccc(NC(=O)C[N@H+]2CCCC[C@@H]2C(N)=O)cc1C ZINC000009499790 170379226 /nfs/dbraw/zinc/37/92/26/170379226.db2.gz HYFAOIVLXGRZIE-CQSZACIVSA-N 1 2 289.379 1.582 50 0 CDAALO C[C@@H]1C[NH+](CCOc2ccc(C=O)cc2)C[C@@H](C)O1 ZINC000020639424 171269152 /nfs/dbraw/zinc/26/91/52/171269152.db2.gz FWGFRHFIGCOVLE-CHWSQXEVSA-N 1 2 263.337 1.987 50 0 CDAALO CC(=O)N1CCN(Cc2cn3cc(Cl)ccc3[nH+]2)CC1 ZINC000023653093 171424965 /nfs/dbraw/zinc/42/49/65/171424965.db2.gz YRKAKOJOQYSCOV-UHFFFAOYSA-N 1 2 292.770 1.652 50 0 CDAALO Cc1noc([C@H]2C[N@@H+](Cc3scnc3C)CCN2C)n1 ZINC000285468976 196294948 /nfs/dbraw/zinc/29/49/48/196294948.db2.gz KUZNKLQGEAAALG-LLVKDONJSA-N 1 2 293.396 1.632 50 0 CDAALO Cc1noc([C@H]2C[N@H+](Cc3scnc3C)CCN2C)n1 ZINC000285468976 196294949 /nfs/dbraw/zinc/29/49/49/196294949.db2.gz KUZNKLQGEAAALG-LLVKDONJSA-N 1 2 293.396 1.632 50 0 CDAALO Cc1ccc(-c2ccnc(N[C@H]3CCCNC3=O)n2)c(C)[nH+]1 ZINC000071752259 176260185 /nfs/dbraw/zinc/26/01/85/176260185.db2.gz BJBFBVVQJFFGFY-AWEZNQCLSA-N 1 2 297.362 1.846 50 0 CDAALO CC(C)c1nccc(C[N@H+](C)[C@H](C)C(=O)N(C)C)n1 ZINC000071751271 176260228 /nfs/dbraw/zinc/26/02/28/176260228.db2.gz XNIXXQYUTFMDFC-LLVKDONJSA-N 1 2 264.373 1.509 50 0 CDAALO CC(C)c1nccc(C[N@@H+](C)[C@H](C)C(=O)N(C)C)n1 ZINC000071751271 176260230 /nfs/dbraw/zinc/26/02/30/176260230.db2.gz XNIXXQYUTFMDFC-LLVKDONJSA-N 1 2 264.373 1.509 50 0 CDAALO O=S(=O)(c1ccccc1Cl)N1CCn2c[nH+]cc2C1 ZINC000072158549 176329532 /nfs/dbraw/zinc/32/95/32/176329532.db2.gz RCFVDLLZEZTNHG-UHFFFAOYSA-N 1 2 297.767 1.741 50 0 CDAALO COc1c(C)c[nH+]c(CN(C)C(=O)c2cn[nH]n2)c1C ZINC000072167440 176331650 /nfs/dbraw/zinc/33/16/50/176331650.db2.gz XGYFBZQIGMNGQB-UHFFFAOYSA-N 1 2 275.312 1.097 50 0 CDAALO C[N@@H+]1CCO[C@H](c2ccc(Br)cn2)C1 ZINC000072344123 176372526 /nfs/dbraw/zinc/37/25/26/176372526.db2.gz TWNWAPRLMUNILV-JTQLQIEISA-N 1 2 257.131 1.847 50 0 CDAALO C[N@H+]1CCO[C@H](c2ccc(Br)cn2)C1 ZINC000072344123 176372528 /nfs/dbraw/zinc/37/25/28/176372528.db2.gz TWNWAPRLMUNILV-JTQLQIEISA-N 1 2 257.131 1.847 50 0 CDAALO CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CC[N@@H+](C)[C@H]1N2C ZINC000053151197 277006116 /nfs/dbraw/zinc/00/61/16/277006116.db2.gz PIJVFDBKTWXHHD-DZGCQCFKSA-N 1 2 275.352 1.774 50 0 in-vitro CDAALO CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CC[N@H+](C)[C@H]1N2C ZINC000053151197 277006117 /nfs/dbraw/zinc/00/61/17/277006117.db2.gz PIJVFDBKTWXHHD-DZGCQCFKSA-N 1 2 275.352 1.774 50 0 in-vitro CDAALO COc1ccncc1CN1CC[C@@H]([NH+]2CCOCC2)[C@H]1C ZINC000289699280 278067838 /nfs/dbraw/zinc/06/78/38/278067838.db2.gz HISOKSOXZMOMKV-UKRRQHHQSA-N 1 2 291.395 1.385 50 0 CDAALO Cc1c[nH+]c(N2CCOC[C@H]2C)nc1N1CCOC[C@@H]1C ZINC000107585732 292910713 /nfs/dbraw/zinc/91/07/13/292910713.db2.gz RYGXIYOFSHPSEM-QWHCGFSZSA-N 1 2 292.383 1.235 50 0 CDAALO Cc1[nH][nH]c(=O)c1CC(=O)N[C@H](c1[nH+]ccn1C)C(C)C ZINC000534644084 328329737 /nfs/dbraw/zinc/32/97/37/328329737.db2.gz FOXIHAAQNNKVIM-LBPRGKRZSA-N 1 2 291.355 1.213 50 0 CDAALO CC(C)[C@@H](NS(=O)(=O)N1CCCC1)c1[nH+]ccn1C ZINC000534634320 328333227 /nfs/dbraw/zinc/33/32/27/328333227.db2.gz ZWIDBTCFOYCQBF-LLVKDONJSA-N 1 2 286.401 1.047 50 0 CDAALO Nc1nc(N)c2c([nH+]1)NC(=O)C[C@@H]2c1ccc(Cl)cc1 ZINC001772491129 1159217377 /nfs/dbraw/zinc/21/73/77/1159217377.db2.gz PZPMVPJOBVBPHY-MRVPVSSYSA-N 1 2 289.726 1.769 50 0 CDAALO Cc1nonc1C[N@H+](C)C[C@@H]1Cc2ccccc2O1 ZINC000670473486 483083377 /nfs/dbraw/zinc/08/33/77/483083377.db2.gz AMGQZDQUDWTRHR-LBPRGKRZSA-N 1 2 259.309 1.814 50 0 CDAALO Cc1nonc1C[N@@H+](C)C[C@@H]1Cc2ccccc2O1 ZINC000670473486 483083381 /nfs/dbraw/zinc/08/33/81/483083381.db2.gz AMGQZDQUDWTRHR-LBPRGKRZSA-N 1 2 259.309 1.814 50 0 CDAALO Cc1[nH]ncc1C[NH2+]CCC(=O)NC1CCCCC1 ZINC000097159386 567904941 /nfs/dbraw/zinc/90/49/41/567904941.db2.gz LGPPDNAPDLAPCD-UHFFFAOYSA-N 1 2 264.373 1.647 50 0 CDAALO CC1=C(C(=O)N2CCC[C@@H](Cn3cc[nH+]c3)C2)OCCO1 ZINC000952988076 614942949 /nfs/dbraw/zinc/94/29/49/614942949.db2.gz AOWLVYJFZHTXTG-ZDUSSCGKSA-N 1 2 291.351 1.400 50 0 CDAALO Cc1[nH]cc(CN(CCO)Cc2c(C)noc2C)[nH+]1 ZINC001772704548 1159438733 /nfs/dbraw/zinc/43/87/33/1159438733.db2.gz MRQXUAZQKREXCG-UHFFFAOYSA-N 1 2 264.329 1.317 50 0 CDAALO Cc1[nH]c(CN(CCO)Cc2c(C)noc2C)c[nH+]1 ZINC001772704548 1159438730 /nfs/dbraw/zinc/43/87/30/1159438730.db2.gz MRQXUAZQKREXCG-UHFFFAOYSA-N 1 2 264.329 1.317 50 0 CDAALO O=C(NCc1ccc(-n2cc[nH+]c2)cc1)[C@H]1CCNC(=O)C1 ZINC000178042293 1159459679 /nfs/dbraw/zinc/45/96/79/1159459679.db2.gz SBHUUJRVJROLDJ-ZDUSSCGKSA-N 1 2 298.346 1.015 50 0 CDAALO CCc1nnc(CN(C)c2nc(N(C)C)c(C)c[nH+]2)o1 ZINC000065371659 817759380 /nfs/dbraw/zinc/75/93/80/817759380.db2.gz CQMLVHAFZXJQIU-UHFFFAOYSA-N 1 2 276.344 1.433 50 0 CDAALO C[N@@H+]1CCc2nc3sc4c(n[nH]c(=O)c4O)c3cc2C1 ZINC000004840268 900736808 /nfs/dbraw/zinc/73/68/08/900736808.db2.gz LSBWNTGTAKWPPU-UHFFFAOYSA-N 1 2 288.332 1.226 50 0 CDAALO C[N@H+]1CCc2nc3sc4c(n[nH]c(=O)c4O)c3cc2C1 ZINC000004840268 900736822 /nfs/dbraw/zinc/73/68/22/900736822.db2.gz LSBWNTGTAKWPPU-UHFFFAOYSA-N 1 2 288.332 1.226 50 0 CDAALO Cc1cc(C(=O)NCc2c[nH+]cn2C2CC2)nc(C)n1 ZINC000952870308 910421980 /nfs/dbraw/zinc/42/19/80/910421980.db2.gz ZZZKEMSGCMVUBR-UHFFFAOYSA-N 1 2 271.324 1.555 50 0 CDAALO Cc1ncsc1C[N@@H+](C)[C@@H]1C(=O)CC[C@]1(C)O ZINC000952880118 910442280 /nfs/dbraw/zinc/44/22/80/910442280.db2.gz JCUFZCYBNSBTRC-NEPJUHHUSA-N 1 2 254.355 1.366 50 0 CDAALO Cc1ncsc1C[N@H+](C)[C@@H]1C(=O)CC[C@]1(C)O ZINC000952880118 910442288 /nfs/dbraw/zinc/44/22/88/910442288.db2.gz JCUFZCYBNSBTRC-NEPJUHHUSA-N 1 2 254.355 1.366 50 0 CDAALO Cc1ncsc1C[N@@H+](C)[C@@H]1C(=O)CC[C@@]1(C)O ZINC000952880133 910442685 /nfs/dbraw/zinc/44/26/85/910442685.db2.gz JCUFZCYBNSBTRC-VXGBXAGGSA-N 1 2 254.355 1.366 50 0 CDAALO Cc1ncsc1C[N@H+](C)[C@@H]1C(=O)CC[C@@]1(C)O ZINC000952880133 910442695 /nfs/dbraw/zinc/44/26/95/910442695.db2.gz JCUFZCYBNSBTRC-VXGBXAGGSA-N 1 2 254.355 1.366 50 0 CDAALO CC(C)Cn1c[nH+]cc1CNC(=O)c1ccc(CO)o1 ZINC000828826003 926194633 /nfs/dbraw/zinc/19/46/33/926194633.db2.gz SFPKNBZQTPUROQ-UHFFFAOYSA-N 1 2 277.324 1.554 50 0 CDAALO CCc1nnc(C[N@@H+]2CC[C@@](O)(c3ccccc3C)C2)[nH]1 ZINC001506422276 975158328 /nfs/dbraw/zinc/15/83/28/975158328.db2.gz RBXXGPSQIKJNHR-INIZCTEOSA-N 1 2 286.379 1.769 50 0 CDAALO CCc1nnc(C[N@H+]2CC[C@@](O)(c3ccccc3C)C2)[nH]1 ZINC001506422276 975158329 /nfs/dbraw/zinc/15/83/29/975158329.db2.gz RBXXGPSQIKJNHR-INIZCTEOSA-N 1 2 286.379 1.769 50 0 CDAALO Cc1nnc([C@@H](C)N2CCCC[C@@H]2C[NH+]2CCOCC2)o1 ZINC000096441660 230372780 /nfs/dbraw/zinc/37/27/80/230372780.db2.gz CTIXUAKXMOYDNX-TZMCWYRMSA-N 1 2 294.399 1.626 50 0 CDAALO COc1ccc2c(c1)OC[C@H](C(=O)N1CC[NH2+]C[C@H]1C)C2 ZINC000124362423 187134295 /nfs/dbraw/zinc/13/42/95/187134295.db2.gz FRMNMSCSAONGJC-DGCLKSJQSA-N 1 2 290.363 1.067 50 0 CDAALO c1cc([C@H]2CCC[N@@H+](CCOC[C@H]3CCCO3)C2)[nH]n1 ZINC000106916144 349543593 /nfs/dbraw/zinc/54/35/93/349543593.db2.gz WMXZNDFOAFMUSG-UONOGXRCSA-N 1 2 279.384 1.785 50 0 CDAALO c1cc([C@H]2CCC[N@H+](CCOC[C@H]3CCCO3)C2)[nH]n1 ZINC000106916144 349543597 /nfs/dbraw/zinc/54/35/97/349543597.db2.gz WMXZNDFOAFMUSG-UONOGXRCSA-N 1 2 279.384 1.785 50 0 CDAALO CNC(=O)CSc1[nH+]cnc2c1cnn2-c1ccccc1 ZINC000000418964 361900487 /nfs/dbraw/zinc/90/04/87/361900487.db2.gz DQDSPNQIKKFIDG-UHFFFAOYSA-N 1 2 299.359 1.654 50 0 CDAALO CN(CCOc1ccccc1)c1ncnc2c1C[N@H+](C)CC2 ZINC000065474267 361906967 /nfs/dbraw/zinc/90/69/67/361906967.db2.gz CEBSXYBHBQJRBZ-UHFFFAOYSA-N 1 2 298.390 1.980 50 0 CDAALO CN(CCOc1ccccc1)c1ncnc2c1C[N@@H+](C)CC2 ZINC000065474267 361906972 /nfs/dbraw/zinc/90/69/72/361906972.db2.gz CEBSXYBHBQJRBZ-UHFFFAOYSA-N 1 2 298.390 1.980 50 0 CDAALO Cc1cn2c([nH+]1)CC[C@H](NC(=O)c1ccnc(N(C)C)c1)C2 ZINC000097198631 342217144 /nfs/dbraw/zinc/21/71/44/342217144.db2.gz YGMBRCIATAYUTL-ZDUSSCGKSA-N 1 2 299.378 1.397 50 0 CDAALO CC(C)[C@@H](CO)[NH2+]Cc1noc(C2CCOCC2)n1 ZINC000097147590 185549052 /nfs/dbraw/zinc/54/90/52/185549052.db2.gz IWTICOBUPCUOCF-LLVKDONJSA-N 1 2 269.345 1.070 50 0 CDAALO CCCCc1[nH]c(CN2CCO[C@@H](C(=O)N(C)C)C2)c[nH+]1 ZINC000584885165 349342943 /nfs/dbraw/zinc/34/29/43/349342943.db2.gz ZIDXAHGHRNVXAL-CYBMUJFWSA-N 1 2 294.399 1.041 50 0 CDAALO CCCCc1[nH]cc(CN2CCO[C@@H](C(=O)N(C)C)C2)[nH+]1 ZINC000584885165 349342945 /nfs/dbraw/zinc/34/29/45/349342945.db2.gz ZIDXAHGHRNVXAL-CYBMUJFWSA-N 1 2 294.399 1.041 50 0 CDAALO CC[C@H](NC(=O)c1cnc(N)s1)c1[nH]cc(C)[nH+]1 ZINC000584890410 349349409 /nfs/dbraw/zinc/34/94/09/349349409.db2.gz NTWIBJRKSKBGEB-ZETCQYMHSA-N 1 2 265.342 1.468 50 0 CDAALO CCn1cc[nH+]c1C1CCN(S(C)(=O)=O)CC1 ZINC000091604664 180204175 /nfs/dbraw/zinc/20/41/75/180204175.db2.gz USKXVVZYAGIGSZ-UHFFFAOYSA-N 1 2 257.359 1.042 50 0 CDAALO Cn1c[nH+]cc1COc1ccc2c(c1)CCCNC2=O ZINC000253421298 282790228 /nfs/dbraw/zinc/79/02/28/282790228.db2.gz CEYFYWZANYMSQC-UHFFFAOYSA-N 1 2 271.320 1.675 50 0 CDAALO Cc1ccc(N2C(=[NH2+])S[C@H]3CS(=O)(=O)C[C@H]32)cc1C ZINC000005516063 363212305 /nfs/dbraw/zinc/21/23/05/363212305.db2.gz ASGGTJFQLVODKB-NEPJUHHUSA-N 1 2 296.417 1.957 50 0 CDAALO C[N@@H+]1CCO[C@@H]2CN(C(=O)C3CCC(F)(F)CC3)C[C@@H]21 ZINC000130323135 283001317 /nfs/dbraw/zinc/00/13/17/283001317.db2.gz WECKDFWACSKWDL-NWDGAFQWSA-N 1 2 288.338 1.353 50 0 CDAALO C[N@H+]1CCO[C@@H]2CN(C(=O)C3CCC(F)(F)CC3)C[C@@H]21 ZINC000130323135 283001321 /nfs/dbraw/zinc/00/13/21/283001321.db2.gz WECKDFWACSKWDL-NWDGAFQWSA-N 1 2 288.338 1.353 50 0 CDAALO CC(C)c1ccc(NC(=O)C[C@@H]2[NH2+]CCNC2=O)cc1 ZINC000000130478 355889403 /nfs/dbraw/zinc/88/94/03/355889403.db2.gz RZLSTESCQVOCFX-ZDUSSCGKSA-N 1 2 275.352 1.227 50 0 CDAALO Cc1ccc(C[NH+]2CCN(c3ncccn3)CC2)o1 ZINC000000278686 355901442 /nfs/dbraw/zinc/90/14/42/355901442.db2.gz KDTTUGIKYZEAGO-UHFFFAOYSA-N 1 2 258.325 1.700 50 0 CDAALO O=C(C[NH+]1CCN(c2ccccn2)CC1)Nc1ccccc1 ZINC000003447988 356002850 /nfs/dbraw/zinc/00/28/50/356002850.db2.gz FVNXUDNXRWMPSG-UHFFFAOYSA-N 1 2 296.374 1.842 50 0 CDAALO Cc1c(Cl)cccc1NC(=O)C[C@H]1[NH2+]CCNC1=O ZINC000004223141 356023032 /nfs/dbraw/zinc/02/30/32/356023032.db2.gz HCLQSVITHNJPCQ-LLVKDONJSA-N 1 2 281.743 1.065 50 0 CDAALO C[C@@H]([NH2+]Cc1ncn(-c2ccccc2)n1)[C@@H]1CCCO1 ZINC000097374128 356094597 /nfs/dbraw/zinc/09/45/97/356094597.db2.gz IIVPEQNCQUIXJT-OCCSQVGLSA-N 1 2 272.352 1.924 50 0 CDAALO C[C@H](C(=O)N[C@H]1CCCC[C@H]1C)[N@H+](C)Cc1cnn(C)c1 ZINC000032539987 356162277 /nfs/dbraw/zinc/16/22/77/356162277.db2.gz KSMAFEPIKQRIPT-NFAWXSAZSA-N 1 2 292.427 1.935 50 0 CDAALO C[C@H](C(=O)N[C@H]1CCCC[C@H]1C)[N@@H+](C)Cc1cnn(C)c1 ZINC000032539987 356162283 /nfs/dbraw/zinc/16/22/83/356162283.db2.gz KSMAFEPIKQRIPT-NFAWXSAZSA-N 1 2 292.427 1.935 50 0 CDAALO COc1cc[nH+]c(N)c1I ZINC000014400920 356387679 /nfs/dbraw/zinc/38/76/79/356387679.db2.gz QBPYHICVLNIUPW-UHFFFAOYSA-N 1 2 250.039 1.277 50 0 CDAALO COc1cc2c(cc1OC)C[N@H+](CC(=O)NC(C)C)CC2 ZINC000016341020 356437281 /nfs/dbraw/zinc/43/72/81/356437281.db2.gz DOAYLLAFOJZTOP-UHFFFAOYSA-N 1 2 292.379 1.587 50 0 CDAALO COc1cc2c(cc1OC)C[N@@H+](CC(=O)NC(C)C)CC2 ZINC000016341020 356437284 /nfs/dbraw/zinc/43/72/84/356437284.db2.gz DOAYLLAFOJZTOP-UHFFFAOYSA-N 1 2 292.379 1.587 50 0 CDAALO CCc1ccc(O[C@H]2C[NH2+][C@H](C(=O)OC)C2)c(OC)c1 ZINC000019735861 356497932 /nfs/dbraw/zinc/49/79/32/356497932.db2.gz CQUWNLDWSCPPBP-NEPJUHHUSA-N 1 2 279.336 1.540 50 0 CDAALO O=C(C[NH+]1CCC(O)CC1)Nc1ccc(F)cc1 ZINC000023993108 356650550 /nfs/dbraw/zinc/65/05/50/356650550.db2.gz HHCUHQUVQMNKHT-UHFFFAOYSA-N 1 2 252.289 1.221 50 0 CDAALO CSCCC(=O)Nc1ccc(-n2cc[nH+]c2)nc1 ZINC000024906607 356663507 /nfs/dbraw/zinc/66/35/07/356663507.db2.gz YQNBMXNERUYBQB-UHFFFAOYSA-N 1 2 262.338 1.959 50 0 CDAALO Cn1ncc2c1nc[nH+]c2NC[C@@H](CO)Cc1ccco1 ZINC000024206517 356654279 /nfs/dbraw/zinc/65/42/79/356654279.db2.gz QONNRSCYUPLBRP-JTQLQIEISA-N 1 2 287.323 1.219 50 0 CDAALO O=C(Nc1ccc(-n2cc[nH+]c2)nc1)C1=COCCO1 ZINC000028093542 356717295 /nfs/dbraw/zinc/71/72/95/356717295.db2.gz PXJBPQROQGMUBG-UHFFFAOYSA-N 1 2 272.264 1.094 50 0 CDAALO CCC1=NO[C@H](C(=O)Nc2c[nH+]c3n2CCCC3)C1 ZINC000067673063 357617516 /nfs/dbraw/zinc/61/75/16/357617516.db2.gz IDKAKBZHRKGRRQ-JTQLQIEISA-N 1 2 262.313 1.713 50 0 CDAALO O=C(NCC1(Cn2cc[nH+]c2)CC1)[C@@H]1Cc2ccccc2O1 ZINC000067851633 357632463 /nfs/dbraw/zinc/63/24/63/357632463.db2.gz WNPLOPSPQNSVAG-HNNXBMFYSA-N 1 2 297.358 1.783 50 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OC[C@@]1(O)CCC[N@@H+](Cc2noc(C3CCCC3)n2)CC1 ZINC000072125296 176320527 /nfs/dbraw/zinc/32/05/27/176320527.db2.gz DAQGQCNSUNORNN-OAHLLOKOSA-N 1 2 295.383 1.437 50 0 CDAALO CCOC(=O)c1n[nH]cc1CN1CCCn2c[nH+]cc2C1 ZINC000072144251 176324035 /nfs/dbraw/zinc/32/40/35/176324035.db2.gz WISKJIFFBHBAKS-UHFFFAOYSA-N 1 2 289.339 1.189 50 0 CDAALO CNc1nc(C[N@@H+]2CC[C@@]3(CN(C)C(=O)O3)C2)cs1 ZINC000072166862 176331710 /nfs/dbraw/zinc/33/17/10/176331710.db2.gz IRWAKUMQBJIDJD-GFCCVEGCSA-N 1 2 282.369 1.211 50 0 CDAALO CNc1nc(C[N@H+]2CC[C@@]3(CN(C)C(=O)O3)C2)cs1 ZINC000072166862 176331712 /nfs/dbraw/zinc/33/17/12/176331712.db2.gz IRWAKUMQBJIDJD-GFCCVEGCSA-N 1 2 282.369 1.211 50 0 CDAALO [NH3+]C[C@@H](c1ccc(F)cc1)[N@@H+]1CC[C@@H](C(=O)[O-])C1 ZINC000215672833 303393984 /nfs/dbraw/zinc/39/39/84/303393984.db2.gz JQEOMOILFCBLJY-PWSUYJOCSA-N 1 2 252.289 1.232 50 0 CDAALO [NH3+]C[C@@H](c1ccc(F)cc1)[N@H+]1CC[C@@H](C(=O)[O-])C1 ZINC000215672833 303393985 /nfs/dbraw/zinc/39/39/85/303393985.db2.gz 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/nfs/dbraw/zinc/10/93/25/424109325.db2.gz MJMXWYLCNILSFI-UHFFFAOYSA-N 1 2 297.322 1.440 50 0 CDAALO COc1ncc(C(=O)Nc2c[nH+]c3n2CCCC3)cn1 ZINC000067676550 278088029 /nfs/dbraw/zinc/08/80/29/278088029.db2.gz YIWTZMCJKNOREI-UHFFFAOYSA-N 1 2 273.296 1.270 50 0 CDAALO CC(C)(C(=O)N1CCC2(CCCC2)C1)[NH+]1CCOCC1 ZINC000374866179 278261723 /nfs/dbraw/zinc/26/17/23/278261723.db2.gz YSRCPAUJYOYBPN-UHFFFAOYSA-N 1 2 280.412 1.890 50 0 CDAALO CCc1nsc(NC2CCN(c3[nH+]ccn3C)CC2)n1 ZINC000364608369 281487108 /nfs/dbraw/zinc/48/71/08/281487108.db2.gz QPFJSEXNCVWTBO-UHFFFAOYSA-N 1 2 292.412 1.337 50 0 CDAALO C[C@H](C(=O)N1[C@@H](C)CCC[C@@H]1C)[N@H+](C)CC(=O)NC1CC1 ZINC000007926224 298109406 /nfs/dbraw/zinc/10/94/06/298109406.db2.gz LESUKYLWGLRWSC-RWMBFGLXSA-N 1 2 295.427 1.375 50 0 CDAALO C[C@H](C(=O)N1[C@@H](C)CCC[C@@H]1C)[N@@H+](C)CC(=O)NC1CC1 ZINC000007926224 298109408 /nfs/dbraw/zinc/10/94/08/298109408.db2.gz LESUKYLWGLRWSC-RWMBFGLXSA-N 1 2 295.427 1.375 50 0 CDAALO O=C1N[C@H](c2ccc(N3CCCC3)[nH+]c2)Nc2ncccc21 ZINC000095412101 304686165 /nfs/dbraw/zinc/68/61/65/304686165.db2.gz FKPLOODGUYVYOV-CQSZACIVSA-N 1 2 295.346 1.931 50 0 CDAALO CC(C)[C@@H](NS(=O)(=O)c1cccnc1)c1[nH+]ccn1C ZINC000534649321 328343776 /nfs/dbraw/zinc/34/37/76/328343776.db2.gz BXXYNVSAODYWIL-GFCCVEGCSA-N 1 2 294.380 1.491 50 0 CDAALO O=C(CCc1cccnc1)NCc1c[nH+]cn1C1CC1 ZINC000670447568 483001746 /nfs/dbraw/zinc/00/17/46/483001746.db2.gz CKKLRNSRHFAIKH-UHFFFAOYSA-N 1 2 270.336 1.862 50 0 CDAALO COCCn1c[nH+]cc1CNC(=O)[C@H]1CCOC(C)(C)C1 ZINC000670458340 483039760 /nfs/dbraw/zinc/03/97/60/483039760.db2.gz ZXMOFLBLQORONQ-LBPRGKRZSA-N 1 2 295.383 1.351 50 0 CDAALO CC(=O)N[C@@H](CC(C)C)C(=O)NCc1c[nH+]c(C)c(C)c1 ZINC000670461428 483044969 /nfs/dbraw/zinc/04/49/69/483044969.db2.gz JRFHJZQDSOELCS-HNNXBMFYSA-N 1 2 291.395 1.865 50 0 CDAALO Cc1nnc(C[N@H+]2C[C@H]3CCC[C@@H](C2)N(C)C3=O)s1 ZINC000670474111 483084420 /nfs/dbraw/zinc/08/44/20/483084420.db2.gz ANEHZIKURSPUPV-MNOVXSKESA-N 1 2 280.397 1.289 50 0 CDAALO Cc1nnc(C[N@@H+]2C[C@H]3CCC[C@@H](C2)N(C)C3=O)s1 ZINC000670474111 483084425 /nfs/dbraw/zinc/08/44/25/483084425.db2.gz ANEHZIKURSPUPV-MNOVXSKESA-N 1 2 280.397 1.289 50 0 CDAALO Cc1cc([C@@H]2CCC[N@@H+]([C@@H]3C[C@H](C)OC3=O)C2)[nH]n1 ZINC000084110856 483247944 /nfs/dbraw/zinc/24/79/44/483247944.db2.gz MDXKIIHOOZCDOK-DMDPSCGWSA-N 1 2 263.341 1.602 50 0 CDAALO Cc1cc([C@@H]2CCC[N@H+]([C@@H]3C[C@H](C)OC3=O)C2)[nH]n1 ZINC000084110856 483247947 /nfs/dbraw/zinc/24/79/47/483247947.db2.gz MDXKIIHOOZCDOK-DMDPSCGWSA-N 1 2 263.341 1.602 50 0 CDAALO Cc1cc([C@@H]2CCC[N@@H+]([C@@H]3C[C@H](C)OC3=O)C2)n[nH]1 ZINC000084110856 483247951 /nfs/dbraw/zinc/24/79/51/483247951.db2.gz MDXKIIHOOZCDOK-DMDPSCGWSA-N 1 2 263.341 1.602 50 0 CDAALO Cc1cc([C@@H]2CCC[N@H+]([C@@H]3C[C@H](C)OC3=O)C2)n[nH]1 ZINC000084110856 483247953 /nfs/dbraw/zinc/24/79/53/483247953.db2.gz MDXKIIHOOZCDOK-DMDPSCGWSA-N 1 2 263.341 1.602 50 0 CDAALO CC(C)N(C)C(=O)[C@H](C)SCC[NH+]1CCOCC1 ZINC000096485726 528807110 /nfs/dbraw/zinc/80/71/10/528807110.db2.gz GGQFYGROAVLXBH-LBPRGKRZSA-N 1 2 274.430 1.307 50 0 CDAALO COc1c(CN(C)Cc2[nH+]ccn2C)c(C)nn1C ZINC000097139022 567904809 /nfs/dbraw/zinc/90/48/09/567904809.db2.gz SZHZRQZESFJUNU-UHFFFAOYSA-N 1 2 263.345 1.103 50 0 CDAALO Cc1cc(N[C@@H](C)c2nn[nH]n2)nc(N2CCCCC2)[nH+]1 ZINC000032580931 697741739 /nfs/dbraw/zinc/74/17/39/697741739.db2.gz IGBAJMCSQKVYFL-JTQLQIEISA-N 1 2 288.359 1.462 50 0 CDAALO [NH3+]Cc1nc(C(=O)Nc2cccc(-n3cccn3)c2)co1 ZINC000952976815 705288753 /nfs/dbraw/zinc/28/87/53/705288753.db2.gz OXYSTZPKJTVKPK-UHFFFAOYSA-N 1 2 283.291 1.571 50 0 CDAALO CC(C)Nc1cc(NCc2csc(N)n2)nc[nH+]1 ZINC001506428398 909195158 /nfs/dbraw/zinc/19/51/58/909195158.db2.gz OUIJHFFMFWVNPV-UHFFFAOYSA-N 1 2 264.358 1.948 50 0 CDAALO CC(C)Nc1cc(NCc2csc(N)n2)[nH+]cn1 ZINC001506428398 909195167 /nfs/dbraw/zinc/19/51/67/909195167.db2.gz OUIJHFFMFWVNPV-UHFFFAOYSA-N 1 2 264.358 1.948 50 0 CDAALO COc1ccc2c(c1)C=C(C[N@@H+]1C[C@@H](O)[C@H](F)C1)CO2 ZINC000952868983 910415288 /nfs/dbraw/zinc/41/52/88/910415288.db2.gz FTRYAFFFOCZLJG-ZIAGYGMSSA-N 1 2 279.311 1.486 50 0 CDAALO COc1ccc2c(c1)C=C(C[N@H+]1C[C@@H](O)[C@H](F)C1)CO2 ZINC000952868983 910415298 /nfs/dbraw/zinc/41/52/98/910415298.db2.gz FTRYAFFFOCZLJG-ZIAGYGMSSA-N 1 2 279.311 1.486 50 0 CDAALO CS(=O)(=O)N[C@@H](Cn1cc[nH+]c1)c1ccccc1 ZINC000824864417 925837566 /nfs/dbraw/zinc/83/75/66/925837566.db2.gz BOSRGHKTOIXRTN-LBPRGKRZSA-N 1 2 265.338 1.174 50 0 CDAALO COCc1[nH+]cc(C)n1CC1CN(C(=O)C2CCCC2)C1 ZINC000581808393 927204819 /nfs/dbraw/zinc/20/48/19/927204819.db2.gz PUZJRZSVDGOVOW-UHFFFAOYSA-N 1 2 291.395 1.987 50 0 CDAALO CN(C)c1nccnc1N1CCC[C@H](Cn2cc[nH+]c2)C1 ZINC001529173626 969004287 /nfs/dbraw/zinc/00/42/87/969004287.db2.gz NTCBHEOTUABHIW-CYBMUJFWSA-N 1 2 286.383 1.656 50 0 CDAALO C[C@H](c1nnnn1C)[NH+]1CCC(OCC2CC2)CC1 ZINC000241644458 361753120 /nfs/dbraw/zinc/75/31/20/361753120.db2.gz PQWXXPPZNXIISM-SNVBAGLBSA-N 1 2 265.361 1.162 50 0 CDAALO C(C[N@@H+]1CCOC[C@]12CCOC2)O[C@H]1CCCCO1 ZINC000249607386 361781103 /nfs/dbraw/zinc/78/11/03/361781103.db2.gz RMJOFSLVEWRJKK-UONOGXRCSA-N 1 2 271.357 1.021 50 0 CDAALO C(C[N@H+]1CCOC[C@]12CCOC2)O[C@H]1CCCCO1 ZINC000249607386 361781113 /nfs/dbraw/zinc/78/11/13/361781113.db2.gz RMJOFSLVEWRJKK-UONOGXRCSA-N 1 2 271.357 1.021 50 0 CDAALO CCC1=NO[C@@H](C[NH+]2CC(n3nc(C)cc3C)C2)C1 ZINC000244884256 361868972 /nfs/dbraw/zinc/86/89/72/361868972.db2.gz YILBHJBLBVEOHL-CQSZACIVSA-N 1 2 262.357 1.912 50 0 CDAALO C[C@H](C(=O)NC1CCCC1)[N@H+](C)Cc1[nH]nc2c1CCC2 ZINC000244899979 361869160 /nfs/dbraw/zinc/86/91/60/361869160.db2.gz ZTTWTOQITILUBX-LLVKDONJSA-N 1 2 290.411 1.778 50 0 CDAALO C[C@H](C(=O)NC1CCCC1)[N@@H+](C)Cc1[nH]nc2c1CCC2 ZINC000244899979 361869169 /nfs/dbraw/zinc/86/91/69/361869169.db2.gz ZTTWTOQITILUBX-LLVKDONJSA-N 1 2 290.411 1.778 50 0 CDAALO COC1(OC)CCOC[C@H]1[NH2+]Cc1ccncc1Cl ZINC000685943282 539046031 /nfs/dbraw/zinc/04/60/31/539046031.db2.gz KBQQVAYYAOWBJJ-GFCCVEGCSA-N 1 2 286.759 1.603 50 0 CDAALO COC(=O)[C@H]([NH2+]C[C@@H]1C(C)=CCC[C@@H]1C)[C@H](C)O ZINC000249160907 362410172 /nfs/dbraw/zinc/41/01/72/362410172.db2.gz ZTIFVXDKHSWVCB-WUHRBBMRSA-N 1 2 255.358 1.491 50 0 CDAALO C[C@@H]([NH2+][C@H](C)c1nnc2n1CCCC2)C(=O)N1CCCC1 ZINC000089913834 347624265 /nfs/dbraw/zinc/62/42/65/347624265.db2.gz DRHSPRSHRHKILA-VXGBXAGGSA-N 1 2 291.399 1.276 50 0 CDAALO CN1CC[N@H+](Cc2cnc3ccccc3c2)C[C@H]1CCO ZINC000105112303 186042724 /nfs/dbraw/zinc/04/27/24/186042724.db2.gz MVEZTQYXRCNDJW-MRXNPFEDSA-N 1 2 285.391 1.733 50 0 CDAALO CN1CC[N@@H+](Cc2cnc3ccccc3c2)C[C@H]1CCO ZINC000105112303 186042727 /nfs/dbraw/zinc/04/27/27/186042727.db2.gz MVEZTQYXRCNDJW-MRXNPFEDSA-N 1 2 285.391 1.733 50 0 CDAALO Cc1nccc(N2CCN(c3cc[nH+]c(C)n3)CC(C)C2)n1 ZINC000569796582 363079607 /nfs/dbraw/zinc/07/96/07/363079607.db2.gz VHGUPRHMMKNZKA-UHFFFAOYSA-N 1 2 298.394 1.846 50 0 CDAALO c1cn(CCNc2cc(N3CCCCC3)nc[nH+]2)nn1 ZINC000065490360 363288441 /nfs/dbraw/zinc/28/84/41/363288441.db2.gz OSUDUVKGGRHCSU-UHFFFAOYSA-N 1 2 273.344 1.171 50 0 CDAALO c1cn(CCNc2cc(N3CCCCC3)[nH+]cn2)nn1 ZINC000065490360 363288445 /nfs/dbraw/zinc/28/84/45/363288445.db2.gz OSUDUVKGGRHCSU-UHFFFAOYSA-N 1 2 273.344 1.171 50 0 CDAALO COC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)OC(C)(C)C ZINC000002534423 355973577 /nfs/dbraw/zinc/97/35/77/355973577.db2.gz RWEVEEORUORBAX-VIFPVBQESA-N 1 2 269.301 1.019 50 0 CDAALO COC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)OC(C)(C)C ZINC000002534423 355973581 /nfs/dbraw/zinc/97/35/81/355973581.db2.gz RWEVEEORUORBAX-VIFPVBQESA-N 1 2 269.301 1.019 50 0 CDAALO CC[C@@H](Oc1ccccc1C)C(=O)N1CC[NH+](C)CC1 ZINC000016603757 356443054 /nfs/dbraw/zinc/44/30/54/356443054.db2.gz QTXIQQAXDJQTDU-CQSZACIVSA-N 1 2 276.380 1.926 50 0 CDAALO COc1ccc([C@H](O)C[NH+]2CCOCC2)cc1OC ZINC000019785014 356504404 /nfs/dbraw/zinc/50/44/04/356504404.db2.gz MGDCPBGVTXOTSN-GFCCVEGCSA-N 1 2 267.325 1.069 50 0 CDAALO Cc1cc(C(=O)N2CCC[C@H]([NH+]3CCOCC3)C2)c(C)o1 ZINC000019839237 356508929 /nfs/dbraw/zinc/50/89/29/356508929.db2.gz MUFXRYDIOSYEGP-AWEZNQCLSA-N 1 2 292.379 1.833 50 0 CDAALO O=C(NC[C@@H]1CCCO1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000024049579 356651875 /nfs/dbraw/zinc/65/18/75/356651875.db2.gz GFDYNZCIXZKPEP-AWEZNQCLSA-N 1 2 271.320 1.781 50 0 CDAALO COc1cccc(Cl)c1C(=O)N1CC[NH+](C)CC1 ZINC000025557568 356676766 /nfs/dbraw/zinc/67/67/66/356676766.db2.gz BMHRGWMALWTLNC-UHFFFAOYSA-N 1 2 268.744 1.736 50 0 CDAALO Cc1cc2[nH+]cn(CC(=O)NC[C@H]3CCCO3)c2cc1C ZINC000032497901 356780772 /nfs/dbraw/zinc/78/07/72/356780772.db2.gz GGKGUDNMARMHGK-CYBMUJFWSA-N 1 2 287.363 1.948 50 0 CDAALO CN1CC[N@H+](Cc2cnc3ccccc3c2)C[C@@H]1CCO ZINC000032577742 356782850 /nfs/dbraw/zinc/78/28/50/356782850.db2.gz MVEZTQYXRCNDJW-INIZCTEOSA-N 1 2 285.391 1.733 50 0 CDAALO CN1CC[N@@H+](Cc2cnc3ccccc3c2)C[C@@H]1CCO ZINC000032577742 356782855 /nfs/dbraw/zinc/78/28/55/356782855.db2.gz MVEZTQYXRCNDJW-INIZCTEOSA-N 1 2 285.391 1.733 50 0 CDAALO CCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1 ZINC000035993531 356854262 /nfs/dbraw/zinc/85/42/62/356854262.db2.gz 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Cc1ncn(C)c1C(=O)N1CC[NH+](Cc2ccccn2)CC1 ZINC000584902938 341986940 /nfs/dbraw/zinc/98/69/40/341986940.db2.gz WVXJIHDRWLGHPN-UHFFFAOYSA-N 1 2 299.378 1.082 50 0 CDAALO Cc1cc(=O)cc(C(=O)NCc2c[nH+]cn2CC(C)C)o1 ZINC000219884377 230396931 /nfs/dbraw/zinc/39/69/31/230396931.db2.gz NJTPVWUNASAYCI-UHFFFAOYSA-N 1 2 289.335 1.731 50 0 CDAALO CC(C)N(CCS(C)(=O)=O)Cc1c[nH+]c2ccccn12 ZINC000095976175 185050874 /nfs/dbraw/zinc/05/08/74/185050874.db2.gz IOQSKUFOVDBDFN-UHFFFAOYSA-N 1 2 295.408 1.589 50 0 CDAALO Cn1cc[nH+]c1CCNC(=O)NCC[C@H]1CCCCO1 ZINC000096002188 185062417 /nfs/dbraw/zinc/06/24/17/185062417.db2.gz ZHEYPZWIXPKFIG-GFCCVEGCSA-N 1 2 280.372 1.221 50 0 CDAALO CCC1=NO[C@H](C[N@H+]2CCc3c(c(CO)nn3CC)C2)C1 ZINC000244735060 361860696 /nfs/dbraw/zinc/86/06/96/361860696.db2.gz NSMMADWFCVPDDW-LBPRGKRZSA-N 1 2 292.383 1.308 50 0 CDAALO CCC1=NO[C@H](C[N@@H+]2CCc3c(c(CO)nn3CC)C2)C1 ZINC000244735060 361860702 /nfs/dbraw/zinc/86/07/02/361860702.db2.gz NSMMADWFCVPDDW-LBPRGKRZSA-N 1 2 292.383 1.308 50 0 CDAALO C[N@H+](CC(=O)NCCC(F)(F)F)Cc1ccncc1 ZINC000244724089 361860744 /nfs/dbraw/zinc/86/07/44/361860744.db2.gz MNIISTSPDMNGFK-UHFFFAOYSA-N 1 2 275.274 1.582 50 0 CDAALO C[N@@H+](CC(=O)NCCC(F)(F)F)Cc1ccncc1 ZINC000244724089 361860749 /nfs/dbraw/zinc/86/07/49/361860749.db2.gz MNIISTSPDMNGFK-UHFFFAOYSA-N 1 2 275.274 1.582 50 0 CDAALO O=C(Cc1cccs1)NCCOCCn1cc[nH+]c1 ZINC000585150541 342225764 /nfs/dbraw/zinc/22/57/64/342225764.db2.gz ZIXXRZRYAREYOZ-UHFFFAOYSA-N 1 2 279.365 1.320 50 0 CDAALO Clc1ccc(N2CC[NH+](Cc3cn[nH]c3)CC2)nc1 ZINC000019607424 539122095 /nfs/dbraw/zinc/12/20/95/539122095.db2.gz ICYGOCFPLQQIKB-UHFFFAOYSA-N 1 2 277.759 1.780 50 0 CDAALO Cc1noc(C)c1CC(=O)NCc1cc[nH+]c(N(C)C)c1 ZINC000036397207 362065037 /nfs/dbraw/zinc/06/50/37/362065037.db2.gz WOLFDOTYTDYMMH-UHFFFAOYSA-N 1 2 288.351 1.611 50 0 CDAALO Cc1nnc(C[N@H+](C)CCc2csc(C)n2)o1 ZINC000252505468 362390682 /nfs/dbraw/zinc/39/06/82/362390682.db2.gz VRTPICWOXHIIAX-UHFFFAOYSA-N 1 2 252.343 1.817 50 0 CDAALO Cc1nnc(C[N@@H+](C)CCc2csc(C)n2)o1 ZINC000252505468 362390687 /nfs/dbraw/zinc/39/06/87/362390687.db2.gz VRTPICWOXHIIAX-UHFFFAOYSA-N 1 2 252.343 1.817 50 0 CDAALO CC(C)CCOCC(=O)N[C@H]1CCc2[nH+]ccn2C1 ZINC000097197449 185558863 /nfs/dbraw/zinc/55/88/63/185558863.db2.gz JFKUGBIMHAGZFI-LBPRGKRZSA-N 1 2 265.357 1.377 50 0 CDAALO CC[C@@H]([NH2+][C@@H]1CCN(C(=O)C2CCCCC2)C1)C(=O)OC ZINC000192858337 362719047 /nfs/dbraw/zinc/71/90/47/362719047.db2.gz QQFBJJKJLOWTHP-ZIAGYGMSSA-N 1 2 296.411 1.709 50 0 CDAALO C[C@@H](Sc1[nH+]cc2ccccn21)C(=O)NC(N)=O ZINC000036666363 362814789 /nfs/dbraw/zinc/81/47/89/362814789.db2.gz MDVDHIYYPIYCQO-SSDOTTSWSA-N 1 2 264.310 1.010 50 0 CDAALO Cc1cc(Cn2cnc3cnccc3c2=O)c[nH+]c1C ZINC000584889345 349348082 /nfs/dbraw/zinc/34/80/82/349348082.db2.gz QFAQWFWUYGCHIU-UHFFFAOYSA-N 1 2 266.304 1.852 50 0 CDAALO COCC[C@@]1(CO)CCC[N@H+](Cc2noc(C3CC3)n2)C1 ZINC000091587273 180200252 /nfs/dbraw/zinc/20/02/52/180200252.db2.gz GSONBQFPSFBJLQ-HNNXBMFYSA-N 1 2 295.383 1.558 50 0 CDAALO 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Cc1c(Cl)cccc1NC(=O)C(=O)N1CC[NH+](C)CC1 ZINC000019594498 356493186 /nfs/dbraw/zinc/49/31/86/356493186.db2.gz LAZJBJSXDMQWRX-UHFFFAOYSA-N 1 2 295.770 1.361 50 0 CDAALO COC(=O)[C@@H]1C[C@H](Oc2ccc(F)cc2Cl)C[NH2+]1 ZINC000019735797 356498009 /nfs/dbraw/zinc/49/80/09/356498009.db2.gz BYOXPBJIZFGMQZ-WPRPVWTQSA-N 1 2 273.691 1.761 50 0 CDAALO COC(=O)[C@@H]1C[C@H](Oc2ccc(Cl)cc2F)C[NH2+]1 ZINC000019735871 356498331 /nfs/dbraw/zinc/49/83/31/356498331.db2.gz ZHHJJPGWOUGORE-WPRPVWTQSA-N 1 2 273.691 1.761 50 0 CDAALO CC(C)CC(=O)N1CC[NH+](Cc2cccnc2)CC1 ZINC000019866626 356510889 /nfs/dbraw/zinc/51/08/89/356510889.db2.gz QNFFCBLGIKTDFI-UHFFFAOYSA-N 1 2 261.369 1.772 50 0 CDAALO Cc1cc(C)cc(OCC(=O)NCC[NH+]2CCOCC2)c1 ZINC000019972656 356521013 /nfs/dbraw/zinc/52/10/13/356521013.db2.gz DXOBJISVIDIQLV-UHFFFAOYSA-N 1 2 292.379 1.131 50 0 CDAALO Cn1cccc1C[NH+]1CCN(C(=O)Cc2ccccc2)CC1 ZINC000020064284 356524226 /nfs/dbraw/zinc/52/42/26/356524226.db2.gz KUXVVXHNRQCZOA-UHFFFAOYSA-N 1 2 297.402 1.912 50 0 CDAALO O[C@H](C[NH+]1CCN(c2ccccc2F)CC1)C(F)(F)F ZINC000020246942 356532749 /nfs/dbraw/zinc/53/27/49/356532749.db2.gz LJQZWCCEVGDMDR-GFCCVEGCSA-N 1 2 292.276 1.871 50 0 CDAALO COCC[NH+](CCOC)Cc1nc2ccccc2c(=O)[nH]1 ZINC000026227881 356688682 /nfs/dbraw/zinc/68/86/82/356688682.db2.gz OZNGCIWVUGHCCU-UHFFFAOYSA-N 1 2 291.351 1.018 50 0 CDAALO CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)[NH+]2CCC(O)CC2)c1C ZINC000026859493 356700027 /nfs/dbraw/zinc/70/00/27/356700027.db2.gz JXZAVXNUQKMOBL-LLVKDONJSA-N 1 2 292.379 1.862 50 0 CDAALO CCOc1ncccc1C[NH2+][C@@H](C(N)=O)c1ccccc1 ZINC000028340675 356720747 /nfs/dbraw/zinc/72/07/47/356720747.db2.gz UZQURLCLLQWLTF-CQSZACIVSA-N 1 2 285.347 1.797 50 0 CDAALO CN1C[C@H](C(=O)N2CCc3[nH]c[nH+]c3C2)Oc2ccccc21 ZINC000096163134 283229344 /nfs/dbraw/zinc/22/93/44/283229344.db2.gz QJPVNURWFKYGNB-OAHLLOKOSA-N 1 2 298.346 1.192 50 0 CDAALO CN1C[C@H](C(=O)N2CCc3[nH+]c[nH]c3C2)Oc2ccccc21 ZINC000096163134 283229348 /nfs/dbraw/zinc/22/93/48/283229348.db2.gz 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Cn1cccc1C(=O)NC[C@H]1Cn2cccc2C[N@@H+]1C ZINC000257177924 359138364 /nfs/dbraw/zinc/13/83/64/359138364.db2.gz FPCYHMOGYMGLDU-ZDUSSCGKSA-N 1 2 272.352 1.071 50 0 CDAALO Cn1cccc1C(=O)NC[C@H]1Cn2cccc2C[N@H+]1C ZINC000257177924 359138368 /nfs/dbraw/zinc/13/83/68/359138368.db2.gz FPCYHMOGYMGLDU-ZDUSSCGKSA-N 1 2 272.352 1.071 50 0 CDAALO Cc1c(Cl)cccc1S(=O)(=O)NCCn1cc[nH+]c1 ZINC000032405886 359663945 /nfs/dbraw/zinc/66/39/45/359663945.db2.gz BYPHLNKVOZCLGV-UHFFFAOYSA-N 1 2 299.783 1.823 50 0 CDAALO COC(=O)C[N@H+](Cc1cccc(O)c1)[C@H]1CC[C@H](O)CC1 ZINC000408523459 359930850 /nfs/dbraw/zinc/93/08/50/359930850.db2.gz KFYIRHPYIPKBPA-HDJSIYSDSA-N 1 2 293.363 1.671 50 0 CDAALO COC(=O)C[N@@H+](Cc1cccc(O)c1)[C@H]1CC[C@H](O)CC1 ZINC000408523459 359930853 /nfs/dbraw/zinc/93/08/53/359930853.db2.gz KFYIRHPYIPKBPA-HDJSIYSDSA-N 1 2 293.363 1.671 50 0 CDAALO O=C(c1ccoc1)N1CC[C@@H](Oc2cc[nH+]cc2)C1 ZINC000121067713 360018323 /nfs/dbraw/zinc/01/83/23/360018323.db2.gz YASFNTDKXTUGAE-CYBMUJFWSA-N 1 2 258.277 1.968 50 0 CDAALO CCOC1CCN(C(=O)[C@H](C)n2cc[nH+]c2)CC1 ZINC000426428251 360669090 /nfs/dbraw/zinc/66/90/90/360669090.db2.gz HKTUJBGLBSAUHO-NSHDSACASA-N 1 2 251.330 1.472 50 0 CDAALO O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1COCC[NH2+]1 ZINC000088357559 364777743 /nfs/dbraw/zinc/77/77/43/364777743.db2.gz LCDIMFOCTHPFHE-JTQLQIEISA-N 1 2 274.242 1.632 50 0 CDAALO CN(CC[NH+]1CCOCC1)c1nnc(C(C)(C)C)s1 ZINC000089761551 366929917 /nfs/dbraw/zinc/92/99/17/366929917.db2.gz TVRPUBOYTIBNBD-UHFFFAOYSA-N 1 2 284.429 1.604 50 0 CDAALO O=C(CCc1ccccc1)NCCOCCn1cc[nH+]c1 ZINC000575618527 371917646 /nfs/dbraw/zinc/91/76/46/371917646.db2.gz BFBCDEPCIRIZOZ-UHFFFAOYSA-N 1 2 287.363 1.649 50 0 CDAALO CNc1[nH+]cnc2c1cnn2CC1(O)CCC(C)CC1 ZINC000193758838 372747901 /nfs/dbraw/zinc/74/79/01/372747901.db2.gz JBWDWCJKJXYCGR-UHFFFAOYSA-N 1 2 275.356 1.809 50 0 CDAALO CC[C@@H](NC(=O)C[NH+]1Cc2ccccc2C1)[C@H]1C[C@H](O)C1 ZINC000244899897 189914908 /nfs/dbraw/zinc/91/49/08/189914908.db2.gz ZSMXIGVNWFDGKA-BZUAXINKSA-N 1 2 288.391 1.668 50 0 CDAALO Cn1c[nH+]cc1C[C@@H]1COC(=O)[C@H]1[C@H](O)c1ccccc1 ZINC000000129431 374011098 /nfs/dbraw/zinc/01/10/98/374011098.db2.gz DZOVBAVEJYPSLL-BPLDGKMQSA-N 1 2 286.331 1.485 50 0 CDAALO O=C(C1CC1)N1CCCSC[C@H]1C[NH+]1CCOCC1 ZINC000085473312 374064275 /nfs/dbraw/zinc/06/42/75/374064275.db2.gz QWLHTJSSCAPYGJ-CYBMUJFWSA-N 1 2 284.425 1.063 50 0 CDAALO COc1ccccc1C(=O)OCC[NH+]1CCOCC1 ZINC000019535300 374746670 /nfs/dbraw/zinc/74/66/70/374746670.db2.gz GWJVYEWIDHAIJS-UHFFFAOYSA-N 1 2 265.309 1.184 50 0 CDAALO CCCNC(=O)[C@H](C)N1CCc2c([nH+]cn2C2CC2)C1 ZINC000095373405 374892391 /nfs/dbraw/zinc/89/23/91/374892391.db2.gz YJRGNDSYRMXREU-NSHDSACASA-N 1 2 276.384 1.491 50 0 CDAALO COC(=O)[C@]12CCC[C@@H]1C[N@H+](Cc1csnn1)C2 ZINC000097084959 375146295 /nfs/dbraw/zinc/14/62/95/375146295.db2.gz ATMNXKKHYBQAQI-SKDRFNHKSA-N 1 2 267.354 1.313 50 0 CDAALO COC(=O)[C@]12CCC[C@@H]1C[N@@H+](Cc1csnn1)C2 ZINC000097084959 375146300 /nfs/dbraw/zinc/14/63/00/375146300.db2.gz ATMNXKKHYBQAQI-SKDRFNHKSA-N 1 2 267.354 1.313 50 0 CDAALO Cc1cccc(C(=O)N[C@@H]2CCc3[nH+]ccn3C2)n1 ZINC000097197344 375153312 /nfs/dbraw/zinc/15/33/12/375153312.db2.gz BCPDSYDDKDLTDY-LLVKDONJSA-N 1 2 256.309 1.331 50 0 CDAALO O=C(CN1CCn2cc[nH+]c2C1)NCCc1cccs1 ZINC000097201563 375154205 /nfs/dbraw/zinc/15/42/05/375154205.db2.gz SOSIPJAZLKNTGY-UHFFFAOYSA-N 1 2 290.392 1.119 50 0 CDAALO C[C@@H](C(=O)N1CCc2ccccc21)N1CCn2cc[nH+]c2C1 ZINC000097201743 375154884 /nfs/dbraw/zinc/15/48/84/375154884.db2.gz MRAZEGZUNXRGDV-ZDUSSCGKSA-N 1 2 296.374 1.677 50 0 CDAALO Cc1cc(C)nc(NC[C@H](C)[NH+]2CCOCC2)n1 ZINC000097220649 375157191 /nfs/dbraw/zinc/15/71/91/375157191.db2.gz UDDDDYXNRLMVSZ-LBPRGKRZSA-N 1 2 250.346 1.226 50 0 CDAALO CCN(C(C)=O)c1nc(C[NH+]2CCC(O)CC2)cs1 ZINC000048695174 375885415 /nfs/dbraw/zinc/88/54/15/375885415.db2.gz DJXGUHMDMYLYLF-UHFFFAOYSA-N 1 2 283.397 1.473 50 0 CDAALO CNC(=O)NC(=O)[C@H](C)Sc1[nH+]cc2ccccn21 ZINC000026372063 390250017 /nfs/dbraw/zinc/25/00/17/390250017.db2.gz YNXQQJBVMOWIER-QMMMGPOBSA-N 1 2 278.337 1.271 50 0 CDAALO Cn1cc[nH+]c1CCNC(=O)NC1Cc2ccccc2C1 ZINC000097140287 390800216 /nfs/dbraw/zinc/80/02/16/390800216.db2.gz ODECSUFVKAAETL-UHFFFAOYSA-N 1 2 284.363 1.429 50 0 CDAALO OCCCNc1[nH+]cnc2c1cnn2-c1ccccc1 ZINC000002433642 397603647 /nfs/dbraw/zinc/60/36/47/397603647.db2.gz XSZAJLGUXSJZJA-UHFFFAOYSA-N 1 2 269.308 1.610 50 0 CDAALO COc1ccc(C)cc1NC(=S)NN1CC[NH+](C)CC1 ZINC000005041495 286293839 /nfs/dbraw/zinc/29/38/39/286293839.db2.gz MPYWEAFZGMOZME-UHFFFAOYSA-N 1 2 294.424 1.452 50 0 CDAALO Cc1nc(CC[N@H+]2CCC[C@@H]2c2nc(N)n(C)n2)cs1 ZINC000284435085 196054716 /nfs/dbraw/zinc/05/47/16/196054716.db2.gz YUTAVYWPPVADJW-LLVKDONJSA-N 1 2 292.412 1.542 50 0 CDAALO Cc1nc(CC[N@@H+]2CCC[C@@H]2c2nc(N)n(C)n2)cs1 ZINC000284435085 196054719 /nfs/dbraw/zinc/05/47/19/196054719.db2.gz YUTAVYWPPVADJW-LLVKDONJSA-N 1 2 292.412 1.542 50 0 CDAALO COc1ccc(-c2noc(C[NH+]3CCC(O)CC3)n2)cc1 ZINC000015307138 170662732 /nfs/dbraw/zinc/66/27/32/170662732.db2.gz MJYSZYJIGIVXQF-UHFFFAOYSA-N 1 2 289.335 1.702 50 0 CDAALO Cc1ccccc1NC(=S)NCC[NH+]1CCOCC1 ZINC000019883231 170908628 /nfs/dbraw/zinc/90/86/28/170908628.db2.gz LXWNDYGWNFIYBG-UHFFFAOYSA-N 1 2 279.409 1.614 50 0 CDAALO O=C([C@H]1CCCO1)N1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000020457787 171208773 /nfs/dbraw/zinc/20/87/73/171208773.db2.gz UXQWYRIGZQLMPA-OAHLLOKOSA-N 1 2 292.354 1.649 50 0 CDAALO O=C([C@@H]1CCCO1)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000020495039 171226935 /nfs/dbraw/zinc/22/69/35/171226935.db2.gz URIPSUYTARSASS-HNNXBMFYSA-N 1 2 292.354 1.649 50 0 CDAALO CC(=O)Nc1ccc(C(=O)N2CCn3c[nH+]cc3C2)c(C)c1 ZINC000072137339 176322875 /nfs/dbraw/zinc/32/28/75/176322875.db2.gz APZVHWSLRFKEJT-UHFFFAOYSA-N 1 2 298.346 1.806 50 0 CDAALO O=C(Cn1nc2ccccc2n1)N1CCCn2c[nH+]cc2C1 ZINC000072159299 176329283 /nfs/dbraw/zinc/32/92/83/176329283.db2.gz OBHZLMXMOVYMTG-UHFFFAOYSA-N 1 2 296.334 1.060 50 0 CDAALO O=C(NCCc1c[nH+]c[nH]1)c1ccc2[nH]ccc2c1 ZINC000078740787 177379936 /nfs/dbraw/zinc/37/99/36/177379936.db2.gz ZELYBXBAGMKCOA-UHFFFAOYSA-N 1 2 254.293 1.864 50 0 biogenic CDAALO O=C(NCCc1c[nH]c[nH+]1)c1ccc2[nH]ccc2c1 ZINC000078740787 177379937 /nfs/dbraw/zinc/37/99/37/177379937.db2.gz ZELYBXBAGMKCOA-UHFFFAOYSA-N 1 2 254.293 1.864 50 0 biogenic CDAALO C[C@@H]1C[N@@H+](Cc2cc(=O)n3ccsc3n2)C[C@H](C)O1 ZINC000013152733 288209006 /nfs/dbraw/zinc/20/90/06/288209006.db2.gz SSKDEIZZNPPARC-AOOOYVTPSA-N 1 2 279.365 1.365 50 0 CDAALO C[C@@H]1C[N@H+](Cc2cc(=O)n3ccsc3n2)C[C@H](C)O1 ZINC000013152733 288209008 /nfs/dbraw/zinc/20/90/08/288209008.db2.gz SSKDEIZZNPPARC-AOOOYVTPSA-N 1 2 279.365 1.365 50 0 CDAALO CC[C@@]1(O)CCCN(c2[nH+]c(C)c(C)cc2C(N)=O)C1 ZINC000670439924 482984552 /nfs/dbraw/zinc/98/45/52/482984552.db2.gz JBQWPPXVHFOWSH-OAHLLOKOSA-N 1 2 277.368 1.539 50 0 CDAALO Cc1nncn1CC[N@@H+](C)Cc1nc(CC(C)C)no1 ZINC000670442352 482989943 /nfs/dbraw/zinc/98/99/43/482989943.db2.gz IMCMAXPIZSSJHH-UHFFFAOYSA-N 1 2 278.360 1.300 50 0 CDAALO Cc1nncn1CC[N@H+](C)Cc1nc(CC(C)C)no1 ZINC000670442352 482989950 /nfs/dbraw/zinc/98/99/50/482989950.db2.gz IMCMAXPIZSSJHH-UHFFFAOYSA-N 1 2 278.360 1.300 50 0 CDAALO Cc1[nH+]c2cc(CNC(=O)C3CCOCC3)ccc2n1C ZINC000670463039 483052998 /nfs/dbraw/zinc/05/29/98/483052998.db2.gz GXNOHTUJMGLQHR-UHFFFAOYSA-N 1 2 287.363 1.925 50 0 CDAALO Cc1n[nH]c([C@@H]2CCC[N@H+](Cc3cnc(C)cn3)C2)n1 ZINC000328650991 538244697 /nfs/dbraw/zinc/24/46/97/538244697.db2.gz JMHQVUOCIYXYQW-GFCCVEGCSA-N 1 2 272.356 1.591 50 0 CDAALO Cc1n[nH]c([C@@H]2CCC[N@@H+](Cc3cnc(C)cn3)C2)n1 ZINC000328650991 538244701 /nfs/dbraw/zinc/24/47/01/538244701.db2.gz JMHQVUOCIYXYQW-GFCCVEGCSA-N 1 2 272.356 1.591 50 0 CDAALO Cc1nc([C@@H]2CCC[N@H+](Cc3cnc(C)cn3)C2)n[nH]1 ZINC000328650991 538244704 /nfs/dbraw/zinc/24/47/04/538244704.db2.gz JMHQVUOCIYXYQW-GFCCVEGCSA-N 1 2 272.356 1.591 50 0 CDAALO Cc1nc([C@@H]2CCC[N@@H+](Cc3cnc(C)cn3)C2)n[nH]1 ZINC000328650991 538244707 /nfs/dbraw/zinc/24/47/07/538244707.db2.gz JMHQVUOCIYXYQW-GFCCVEGCSA-N 1 2 272.356 1.591 50 0 CDAALO CC(C)(C)OC(=O)[C@@H]([NH3+])CC(=O)OCc1ccccc1 ZINC000074938248 567903512 /nfs/dbraw/zinc/90/35/12/567903512.db2.gz OFNHAOOUAHIECU-LBPRGKRZSA-N 1 2 279.336 1.789 50 0 CDAALO COc1cccc(CN(CCO)Cc2c[nH+]cn2C)c1F ZINC001704325550 1177689464 /nfs/dbraw/zinc/68/94/64/1177689464.db2.gz PLULGQQMRZQPNZ-UHFFFAOYSA-N 1 2 293.342 1.562 50 0 CDAALO CC[C@H](Cn1cc[nH+]c1)NC(=O)c1ccncc1F ZINC000822636567 925644469 /nfs/dbraw/zinc/64/44/69/925644469.db2.gz CGFFFJDPQHIVBQ-SNVBAGLBSA-N 1 2 262.288 1.626 50 0 CDAALO O=C(NC[C@@H]1CCC[N@H+](Cc2ncc[nH]2)C1)c1ccon1 ZINC000828228717 926087822 /nfs/dbraw/zinc/08/78/22/926087822.db2.gz FHGFMSOLOUOQHE-NSHDSACASA-N 1 2 289.339 1.040 50 0 CDAALO O=C(NC[C@@H]1CCC[N@@H+](Cc2ncc[nH]2)C1)c1ccon1 ZINC000828228717 926087830 /nfs/dbraw/zinc/08/78/30/926087830.db2.gz FHGFMSOLOUOQHE-NSHDSACASA-N 1 2 289.339 1.040 50 0 CDAALO Cc1n[nH]cc1CN(C)c1cc(NC(C)C)[nH+]c(N)n1 ZINC001529112999 968983988 /nfs/dbraw/zinc/98/39/88/968983988.db2.gz WILSSQSODSZUMR-UHFFFAOYSA-N 1 2 275.360 1.547 50 0 CDAALO Cc1nncn1CC[NH+]1CC(Oc2c(C)cccc2C)C1 ZINC001529195152 969010576 /nfs/dbraw/zinc/01/05/76/969010576.db2.gz GSNUFPZPRYGIJS-UHFFFAOYSA-N 1 2 286.379 1.967 50 0 CDAALO COc1cccc2ncn(Cc3c[nH+]cn3C3CC3)c(=O)c21 ZINC000584904171 341994079 /nfs/dbraw/zinc/99/40/79/341994079.db2.gz LJJVVLCECLRPRV-UHFFFAOYSA-N 1 2 296.330 1.985 50 0 CDAALO COCC[C@H]1CN(Cc2cc(OC)cc[nH+]2)CCO1 ZINC000240936860 361750503 /nfs/dbraw/zinc/75/05/03/361750503.db2.gz SFBLDNPUYMMQNT-AWEZNQCLSA-N 1 2 266.341 1.328 50 0 CDAALO CCCn1cc[nH+]c1CNC(=O)[C@H]1CC[C@@H](O)CC1 ZINC000244764034 361861838 /nfs/dbraw/zinc/86/18/38/361861838.db2.gz PACODLZROJTNFA-TXEJJXNPSA-N 1 2 265.357 1.460 50 0 CDAALO C[C@H](C(=O)N1CCCC1)[N@H+](C)Cc1[nH]nc2c1CCC2 ZINC000244811729 361865405 /nfs/dbraw/zinc/86/54/05/361865405.db2.gz SKCIUUVOTXDQFY-LLVKDONJSA-N 1 2 276.384 1.341 50 0 CDAALO C[C@H](C(=O)N1CCCC1)[N@@H+](C)Cc1[nH]nc2c1CCC2 ZINC000244811729 361865413 /nfs/dbraw/zinc/86/54/13/361865413.db2.gz SKCIUUVOTXDQFY-LLVKDONJSA-N 1 2 276.384 1.341 50 0 CDAALO C[C@@H](C(=O)NC1CCCC1)[N@H+](C)Cc1[nH]nc2c1CCC2 ZINC000244899980 361869465 /nfs/dbraw/zinc/86/94/65/361869465.db2.gz ZTTWTOQITILUBX-NSHDSACASA-N 1 2 290.411 1.778 50 0 CDAALO C[C@@H](C(=O)NC1CCCC1)[N@@H+](C)Cc1[nH]nc2c1CCC2 ZINC000244899980 361869468 /nfs/dbraw/zinc/86/94/68/361869468.db2.gz ZTTWTOQITILUBX-NSHDSACASA-N 1 2 290.411 1.778 50 0 CDAALO Cc1cn2c([nH+]1)CC[C@@H](NC(=O)c1ncoc1C)C2 ZINC000065462451 361907058 /nfs/dbraw/zinc/90/70/58/361907058.db2.gz MFNWFWAGVWLEQP-SNVBAGLBSA-N 1 2 260.297 1.233 50 0 CDAALO CCc1ccc(N2C(=[NH2+])S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000005215478 362220609 /nfs/dbraw/zinc/22/06/09/362220609.db2.gz ZZGFJBVXHBBZKT-NEPJUHHUSA-N 1 2 296.417 1.903 50 0 CDAALO C[C@H](c1ccccn1)[NH+]1CCN(Cc2cncnc2)CC1 ZINC000184951596 344218190 /nfs/dbraw/zinc/21/81/90/344218190.db2.gz OKZBSZYHARLYHP-CQSZACIVSA-N 1 2 283.379 1.750 50 0 CDAALO Cc1cc(C)n([C@@H](C)C(=O)NCCc2[nH+]ccn2C)n1 ZINC000252484934 362385217 /nfs/dbraw/zinc/38/52/17/362385217.db2.gz GKTCMBVGFWQEQM-LBPRGKRZSA-N 1 2 275.356 1.153 50 0 CDAALO C[C@H](C(=O)N(C)CCc1ccccn1)n1cc[nH+]c1 ZINC000056968464 348748025 /nfs/dbraw/zinc/74/80/25/348748025.db2.gz PWQRYZXPCKLDKH-GFCCVEGCSA-N 1 2 258.325 1.540 50 0 CDAALO CCOCC(=O)N1CCC(c2[nH+]ccn2C)CC1 ZINC000091435084 180154477 /nfs/dbraw/zinc/15/44/77/180154477.db2.gz FGXIYGJMOPZPQD-UHFFFAOYSA-N 1 2 251.330 1.163 50 0 CDAALO CN(CCn1cc[nH+]c1)C(=O)[C@H]1COc2ccccc2C1 ZINC000091746188 180245011 /nfs/dbraw/zinc/24/50/11/180245011.db2.gz YDLYOFLTBAVCBF-CQSZACIVSA-N 1 2 285.347 1.593 50 0 CDAALO C[C@@H](C(=O)NC1CC1)[NH+]1CCN(c2ccccc2F)CC1 ZINC000034668470 355978115 /nfs/dbraw/zinc/97/81/15/355978115.db2.gz JOYCBJVRSMYZLY-LBPRGKRZSA-N 1 2 291.370 1.615 50 0 CDAALO CN(C)c1[nH+]cccc1CNC(=O)[C@H]1CCCCO1 ZINC000012589094 356310088 /nfs/dbraw/zinc/31/00/88/356310088.db2.gz XSBGTJVVERCPSA-GFCCVEGCSA-N 1 2 263.341 1.333 50 0 CDAALO COc1ccc(-c2noc(C[N@H+](C)[C@H]3CCOC3)n2)cc1 ZINC000015063865 356404932 /nfs/dbraw/zinc/40/49/32/356404932.db2.gz 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/nfs/dbraw/zinc/20/36/20/359203620.db2.gz KEJQXQDCSZHNSJ-CQSZACIVSA-N 1 2 292.379 1.997 50 0 CDAALO CCO[C@@H]1COCC[C@H]1NC(=O)c1ccc2[nH+]ccn2c1 ZINC000223448062 359426800 /nfs/dbraw/zinc/42/68/00/359426800.db2.gz AWYQYMZHZRSRAX-CHWSQXEVSA-N 1 2 289.335 1.258 50 0 CDAALO C[C@@H](C(=O)NCCCNc1cccnc1)n1cc[nH+]c1 ZINC000222996008 359391658 /nfs/dbraw/zinc/39/16/58/359391658.db2.gz GPSHXVVWZICRIO-LBPRGKRZSA-N 1 2 273.340 1.458 50 0 CDAALO C[C@@H](C(=O)NC1CCCC1)[N@@H+]1CCc2n[nH]cc2C1 ZINC000118854700 359819038 /nfs/dbraw/zinc/81/90/38/359819038.db2.gz YJCXQJWELPLYJB-JTQLQIEISA-N 1 2 262.357 1.215 50 0 CDAALO C[C@@H](C(=O)NC1CCCC1)[N@H+]1CCc2n[nH]cc2C1 ZINC000118854700 359819039 /nfs/dbraw/zinc/81/90/39/359819039.db2.gz YJCXQJWELPLYJB-JTQLQIEISA-N 1 2 262.357 1.215 50 0 CDAALO COc1cc(C[NH+]2CCN(Cc3ccon3)CC2)ccn1 ZINC000089429350 359908992 /nfs/dbraw/zinc/90/89/92/359908992.db2.gz PWRVSJDVCRPBSF-UHFFFAOYSA-N 1 2 288.351 1.396 50 0 CDAALO Cn1cc[nH+]c1-c1cccc(NC(=O)[C@@H]2CC(=O)N(C)C2)c1 ZINC000154157762 360316216 /nfs/dbraw/zinc/31/62/16/360316216.db2.gz ZWKKSBSYZAQWAO-GFCCVEGCSA-N 1 2 298.346 1.504 50 0 CDAALO C[NH+](C)c1ccc(N2CN=C3SCC(=O)N3C2)cc1 ZINC000017446162 364063270 /nfs/dbraw/zinc/06/32/70/364063270.db2.gz GKOSTBSFAISSOK-UHFFFAOYSA-N 1 2 276.365 1.419 50 0 CDAALO COC(=O)c1ccc(C[N@@H+]2CCOC[C@]23CCOC3)cc1 ZINC000193707291 364515664 /nfs/dbraw/zinc/51/56/64/364515664.db2.gz IXITYUPMJPUACD-MRXNPFEDSA-N 1 2 291.347 1.465 50 0 CDAALO COC(=O)c1ccc(C[N@H+]2CCOC[C@]23CCOC3)cc1 ZINC000193707291 364515665 /nfs/dbraw/zinc/51/56/65/364515665.db2.gz IXITYUPMJPUACD-MRXNPFEDSA-N 1 2 291.347 1.465 50 0 CDAALO COC(=O)[C@@H]1C[C@H](O)C[N@@H+]1Cc1cc2cc(F)ccc2o1 ZINC000093441236 374755107 /nfs/dbraw/zinc/75/51/07/374755107.db2.gz PSBKTTXNDFDOBV-AAEUAGOBSA-N 1 2 293.294 1.680 50 0 CDAALO COC(=O)[C@@H]1C[C@H](O)C[N@H+]1Cc1cc2cc(F)ccc2o1 ZINC000093441236 374755112 /nfs/dbraw/zinc/75/51/12/374755112.db2.gz PSBKTTXNDFDOBV-AAEUAGOBSA-N 1 2 293.294 1.680 50 0 CDAALO C[NH+]1CCN(C(=O)[C@@]23CC[C@@](C)(C(=O)C2)C3(C)C)CC1 ZINC000019810932 374797808 /nfs/dbraw/zinc/79/78/08/374797808.db2.gz ZMBSZRAWHINMPB-JKSUJKDBSA-N 1 2 278.396 1.546 50 0 biogenic CDAALO C[C@@H]1CCN(C[C@H](O)C[NH+]2CCOCC2)c2ccccc21 ZINC000095431540 374932355 /nfs/dbraw/zinc/93/23/55/374932355.db2.gz LUYMOSFZUQQJHF-HUUCEWRRSA-N 1 2 290.407 1.693 50 0 CDAALO C[C@@H](Cc1ccco1)Nc1[nH+]cnc2c1cnn2CCO ZINC000097199855 375155467 /nfs/dbraw/zinc/15/54/67/375155467.db2.gz PIDVACFKOFGORK-JTQLQIEISA-N 1 2 287.323 1.455 50 0 CDAALO Cc1cc(N)nc(SCC(=O)N2CCCCC2)[nH+]1 ZINC000007048201 260025014 /nfs/dbraw/zinc/02/50/14/260025014.db2.gz FTRCTDFOLKTWDV-UHFFFAOYSA-N 1 2 266.370 1.472 50 0 CDAALO C[C@@H](NS(C)(=O)=O)c1cccc(-n2cc[nH+]c2)c1 ZINC000096428720 390518257 /nfs/dbraw/zinc/51/82/57/390518257.db2.gz GITVAEIUYXEJBE-SNVBAGLBSA-N 1 2 265.338 1.483 50 0 CDAALO NC(=O)C[NH+]1CCN(c2ccc(Cl)c(Cl)c2)CC1 ZINC000055053949 134926316 /nfs/dbraw/zinc/92/63/16/134926316.db2.gz JYLPLDCEDOFEJD-UHFFFAOYSA-N 1 2 288.178 1.601 50 0 CDAALO CN(Cc1ccoc1)c1cc(N2CCC[C@H]2CO)nc[nH+]1 ZINC000106905944 398123668 /nfs/dbraw/zinc/12/36/68/398123668.db2.gz BJIGKTLAWCAWKJ-ZDUSSCGKSA-N 1 2 288.351 1.667 50 0 CDAALO CN(Cc1ccoc1)c1cc(N2CCC[C@H]2CO)[nH+]cn1 ZINC000106905944 398123670 /nfs/dbraw/zinc/12/36/70/398123670.db2.gz BJIGKTLAWCAWKJ-ZDUSSCGKSA-N 1 2 288.351 1.667 50 0 CDAALO Cc1ccc(OC[C@H](O)C[NH+]2CCOCC2)c(C)c1 ZINC000019973528 170956339 /nfs/dbraw/zinc/95/63/39/170956339.db2.gz OENBOPGFBJQXJS-CQSZACIVSA-N 1 2 265.353 1.375 50 0 CDAALO C[N@H+](Cc1ccccc1)Cc1oc(CO)cc(=O)c1O ZINC000020386783 171176696 /nfs/dbraw/zinc/17/66/96/171176696.db2.gz VOCLGIYKATVHSV-UHFFFAOYSA-N 1 2 275.304 1.470 50 0 biogenic CDAALO C[N@@H+](Cc1ccccc1)Cc1oc(CO)cc(=O)c1O ZINC000020386783 171176699 /nfs/dbraw/zinc/17/66/99/171176699.db2.gz VOCLGIYKATVHSV-UHFFFAOYSA-N 1 2 275.304 1.470 50 0 biogenic CDAALO O=C(NCC[NH+]1CCOCC1)[C@@H]1C[C@@H]1c1ccccc1 ZINC000020510012 171230321 /nfs/dbraw/zinc/23/03/21/171230321.db2.gz VMTXSOVMLKHACT-HUUCEWRRSA-N 1 2 274.364 1.239 50 0 CDAALO C[C@H]1C[NH+](Cc2cc(=O)n3ccsc3n2)C[C@H](C)O1 ZINC000020572513 171255470 /nfs/dbraw/zinc/25/54/70/171255470.db2.gz SSKDEIZZNPPARC-UWVGGRQHSA-N 1 2 279.365 1.365 50 0 CDAALO CC[C@H](C(=O)NCC[NH+]1CCOCC1)c1ccccc1 ZINC000020573407 171255977 /nfs/dbraw/zinc/25/59/77/171255977.db2.gz TXICTQXMGPFGBQ-HNNXBMFYSA-N 1 2 276.380 1.629 50 0 CDAALO C[C@@H](C[NH+]1CCOCC1)NC(=O)[C@@]1(C)CC1(Cl)Cl ZINC000032931042 171763557 /nfs/dbraw/zinc/76/35/57/171763557.db2.gz FIGLONVDJVLJEM-GXSJLCMTSA-N 1 2 295.210 1.407 50 0 CDAALO Cc1cn2c([nH+]1)CC[C@H](NC(=O)CCc1ccco1)C2 ZINC000065462688 175740019 /nfs/dbraw/zinc/74/00/19/175740019.db2.gz UDADFPKRIWTMLX-LBPRGKRZSA-N 1 2 273.336 1.848 50 0 CDAALO Cn1nc2c(c1C(=O)N1CCn3c[nH+]cc3C1)CCCC2 ZINC000072154046 176327913 /nfs/dbraw/zinc/32/79/13/176327913.db2.gz UBRYXBRSFFNOQH-UHFFFAOYSA-N 1 2 285.351 1.151 50 0 CDAALO O=C(N[C@@H]1CCc2[nH+]ccn2C1)[C@H]1C[C@H]1c1cccnc1 ZINC000072278861 176357574 /nfs/dbraw/zinc/35/75/74/176357574.db2.gz GQBNBGSCQVHFDU-RDBSUJKOSA-N 1 2 282.347 1.513 50 0 CDAALO Cc1nn(C)c2nc[nH+]c(NCC3(CO)CCC3)c12 ZINC000072427251 176402241 /nfs/dbraw/zinc/40/22/41/176402241.db2.gz MWJLRMKCRLMMMZ-UHFFFAOYSA-N 1 2 261.329 1.246 50 0 CDAALO O=C(c1ccc[nH]c1=O)N1CCC[C@H](c2[nH]cc[nH+]2)C1 ZINC000075552171 176730600 /nfs/dbraw/zinc/73/06/00/176730600.db2.gz PCJQOWNNRGVFDL-JTQLQIEISA-N 1 2 272.308 1.530 50 0 CDAALO O=C(c1ncccc1O)N1CCC[C@@H](c2[nH]cc[nH+]2)C1 ZINC000077353611 177255901 /nfs/dbraw/zinc/25/59/01/177255901.db2.gz CZFSSKHTNZUFNS-SNVBAGLBSA-N 1 2 272.308 1.530 50 0 CDAALO CCCc1c[nH+]c(C)nc1N1CCOC[C@H](CO)C1 ZINC000077489370 177274625 /nfs/dbraw/zinc/27/46/25/177274625.db2.gz ZRJWLCNMXFJSFN-LBPRGKRZSA-N 1 2 265.357 1.183 50 0 CDAALO CN(CCO)c1ccc(N[C@H]2CCCn3ccnc32)[nH+]c1 ZINC000655743566 424362532 /nfs/dbraw/zinc/36/25/32/424362532.db2.gz HPJYJAZZJKCLOR-ZDUSSCGKSA-N 1 2 287.367 1.654 50 0 CDAALO CC(C)(C)OC(=O)N1CC[NH2+][C@@H](c2ccncc2)C1 ZINC000095752339 277189266 /nfs/dbraw/zinc/18/92/66/277189266.db2.gz WEMMCZNXZKRCMF-GFCCVEGCSA-N 1 2 263.341 1.963 50 0 CDAALO CC(C)[C@H](Sc1[nH+]cc2ccccn21)C(=O)NC(N)=O ZINC000026372219 277926072 /nfs/dbraw/zinc/92/60/72/277926072.db2.gz OTFRHHDIASXCKV-JTQLQIEISA-N 1 2 292.364 1.646 50 0 CDAALO CC(C)c1nnsc1C[N@@H+]1CCC[C@@]2(CNC(=O)O2)C1 ZINC000072158418 278111171 /nfs/dbraw/zinc/11/11/71/278111171.db2.gz GJAJOIGRPJBFNF-CYBMUJFWSA-N 1 2 296.396 1.736 50 0 CDAALO CC(C)c1nnsc1C[N@H+]1CCC[C@@]2(CNC(=O)O2)C1 ZINC000072158418 278111173 /nfs/dbraw/zinc/11/11/73/278111173.db2.gz GJAJOIGRPJBFNF-CYBMUJFWSA-N 1 2 296.396 1.736 50 0 CDAALO O=C1NCC[N@@H+](CCc2ccccn2)[C@@H]1c1cccc(F)c1 ZINC000244701205 280288693 /nfs/dbraw/zinc/28/86/93/280288693.db2.gz KCCVBJYZNRRUHP-MRXNPFEDSA-N 1 2 299.349 1.936 50 0 CDAALO O=C1NCC[N@H+](CCc2ccccn2)[C@@H]1c1cccc(F)c1 ZINC000244701205 280288694 /nfs/dbraw/zinc/28/86/94/280288694.db2.gz KCCVBJYZNRRUHP-MRXNPFEDSA-N 1 2 299.349 1.936 50 0 CDAALO Cn1ccc(NC(=O)C[N@@H+]2CCC[C@@H]2c2ccccn2)n1 ZINC000252483329 294355508 /nfs/dbraw/zinc/35/55/08/294355508.db2.gz DZCUQRYIQOFQOJ-CYBMUJFWSA-N 1 2 285.351 1.591 50 0 CDAALO Cn1ccc(NC(=O)C[N@H+]2CCC[C@@H]2c2ccccn2)n1 ZINC000252483329 294355512 /nfs/dbraw/zinc/35/55/12/294355512.db2.gz DZCUQRYIQOFQOJ-CYBMUJFWSA-N 1 2 285.351 1.591 50 0 CDAALO Cc1c[nH]c([C@H](C)NC(=O)Cc2c(C)n[nH]c2C)[nH+]1 ZINC000534592824 328318812 /nfs/dbraw/zinc/31/88/12/328318812.db2.gz QPFPSCRUMDEOIT-JTQLQIEISA-N 1 2 261.329 1.478 50 0 CDAALO CCCS(=O)(=O)N[C@@H](c1[nH+]ccn1C)C(C)C ZINC000534656636 328340084 /nfs/dbraw/zinc/34/00/84/328340084.db2.gz QFLKHRQCWMFGNP-SNVBAGLBSA-N 1 2 259.375 1.447 50 0 CDAALO Cc1c[nH]c([C@H](C)NC(=O)Cn2cc3ccccc3n2)[nH+]1 ZINC000534674501 328349095 /nfs/dbraw/zinc/34/90/95/328349095.db2.gz PUGQFBKTFPVROG-NSHDSACASA-N 1 2 283.335 1.945 50 0 CDAALO Cc1ocnc1C(=O)N[C@@H](c1[nH+]ccn1C)C1CC1 ZINC000534661922 328349688 /nfs/dbraw/zinc/34/96/88/328349688.db2.gz ORYNVEHTDGRYGB-LLVKDONJSA-N 1 2 260.297 1.598 50 0 CDAALO COC(=O)[C@@H]1C[C@H](Oc2ccc(F)c(Cl)c2)C[NH2+]1 ZINC000014632545 326844397 /nfs/dbraw/zinc/84/43/97/326844397.db2.gz OYYFRDLFVODIPS-KWQFWETISA-N 1 2 273.691 1.761 50 0 CDAALO Cc1cccc2[nH+]c(CCNC(=O)c3ccn(C)n3)cn21 ZINC000585089698 482822836 /nfs/dbraw/zinc/82/28/36/482822836.db2.gz NWBBVSTWTDAOLR-UHFFFAOYSA-N 1 2 283.335 1.349 50 0 CDAALO CC(C)n1cnnc1C[N@@H+]1CCC[C@H](c2nnc[nH]2)C1 ZINC000670447525 482999614 /nfs/dbraw/zinc/99/96/14/482999614.db2.gz ODHOJMDYVPRSSP-NSHDSACASA-N 1 2 275.360 1.357 50 0 CDAALO CC(C)n1cnnc1C[N@H+]1CCC[C@H](c2nnc[nH]2)C1 ZINC000670447525 482999616 /nfs/dbraw/zinc/99/96/16/482999616.db2.gz ODHOJMDYVPRSSP-NSHDSACASA-N 1 2 275.360 1.357 50 0 CDAALO C[C@@H](C[N@@H+]1CCO[C@H](C(N)=O)C1)c1cccc(Cl)c1 ZINC000187095658 533863059 /nfs/dbraw/zinc/86/30/59/533863059.db2.gz ZZTLEJDCAGSXOB-GWCFXTLKSA-N 1 2 282.771 1.630 50 0 CDAALO C[C@@H](C[N@H+]1CCO[C@H](C(N)=O)C1)c1cccc(Cl)c1 ZINC000187095658 533863062 /nfs/dbraw/zinc/86/30/62/533863062.db2.gz ZZTLEJDCAGSXOB-GWCFXTLKSA-N 1 2 282.771 1.630 50 0 CDAALO CC(=O)c1ccc(NC(=O)[C@H]2C[N@H+](C)CCO2)cc1Cl ZINC000096502613 527314058 /nfs/dbraw/zinc/31/40/58/527314058.db2.gz QTVAWPKLMSLVEJ-CYBMUJFWSA-N 1 2 296.754 1.812 50 0 CDAALO CC(=O)c1ccc(NC(=O)[C@H]2C[N@@H+](C)CCO2)cc1Cl ZINC000096502613 527314062 /nfs/dbraw/zinc/31/40/62/527314062.db2.gz QTVAWPKLMSLVEJ-CYBMUJFWSA-N 1 2 296.754 1.812 50 0 CDAALO COc1cccc(N2CCN(Cc3[nH]cc[nH+]3)CC2=O)c1 ZINC000082107870 537124031 /nfs/dbraw/zinc/12/40/31/537124031.db2.gz XDXYNUAYYVOATE-UHFFFAOYSA-N 1 2 286.335 1.267 50 0 CDAALO Cc1cc(N[C@H](C)c2nn[nH]n2)nc(N2CCCCC2)[nH+]1 ZINC000032580930 745092976 /nfs/dbraw/zinc/09/29/76/745092976.db2.gz IGBAJMCSQKVYFL-SNVBAGLBSA-N 1 2 288.359 1.462 50 0 CDAALO Cn1ccnc1C(=O)N[C@H](Cn1cc[nH+]c1)c1ccccc1 ZINC000952992072 910537789 /nfs/dbraw/zinc/53/77/89/910537789.db2.gz WBTGPOHQPCXWRL-CQSZACIVSA-N 1 2 295.346 1.788 50 0 CDAALO C[C@H]1C[N@H+](Cc2ccccn2)CCN1C(=O)Cc1cc[nH]n1 ZINC000585083108 930862677 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/nfs/dbraw/zinc/77/59/19/358775919.db2.gz XCTHEOGJGHYOFK-UHFFFAOYSA-N 1 2 295.346 1.600 50 0 CDAALO O=C(NCCc1c[nH+]c[nH]1)[C@H]1CC(=O)OC12CCCCC2 ZINC000097572204 358785725 /nfs/dbraw/zinc/78/57/25/358785725.db2.gz CWYYHGZXLFFNRD-GFCCVEGCSA-N 1 2 291.351 1.334 50 0 CDAALO O=C(NCCc1c[nH]c[nH+]1)[C@H]1CC(=O)OC12CCCCC2 ZINC000097572204 358785728 /nfs/dbraw/zinc/78/57/28/358785728.db2.gz CWYYHGZXLFFNRD-GFCCVEGCSA-N 1 2 291.351 1.334 50 0 CDAALO Cc1cc(CNC(=O)Cc2c[nH+]c3c(C)cccn23)n(C)n1 ZINC000097570721 358785935 /nfs/dbraw/zinc/78/59/35/358785935.db2.gz LKDGSSALAAFRMM-UHFFFAOYSA-N 1 2 297.362 1.544 50 0 CDAALO COCC[C@H]1C[N@H+](Cc2cnn(C(C)C)c2)CCO1 ZINC000097601163 358787394 /nfs/dbraw/zinc/78/73/94/358787394.db2.gz LADHWXQXSSBUJF-AWEZNQCLSA-N 1 2 267.373 1.701 50 0 CDAALO COCC[C@H]1C[N@@H+](Cc2cnn(C(C)C)c2)CCO1 ZINC000097601163 358787395 /nfs/dbraw/zinc/78/73/95/358787395.db2.gz LADHWXQXSSBUJF-AWEZNQCLSA-N 1 2 267.373 1.701 50 0 CDAALO C[N@@H+](Cc1nc(-c2ccc(F)cc2)cs1)C[C@H](O)CO 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1.232 50 0 CDAALO O=C(Cn1cc[nH+]c1)Nc1cccc2nsnc21 ZINC000012322178 358983549 /nfs/dbraw/zinc/98/35/49/358983549.db2.gz COTOOCMEYWBZTF-UHFFFAOYSA-N 1 2 259.294 1.527 50 0 CDAALO C[N@@H+]1CCC[C@@H]1c1nc(C2CN(C(=O)C3CCC3)C2)no1 ZINC000257178186 359143233 /nfs/dbraw/zinc/14/32/33/359143233.db2.gz FXMQCOXUVQADAY-GFCCVEGCSA-N 1 2 290.367 1.562 50 0 CDAALO C[N@H+]1CCC[C@@H]1c1nc(C2CN(C(=O)C3CCC3)C2)no1 ZINC000257178186 359143238 /nfs/dbraw/zinc/14/32/38/359143238.db2.gz FXMQCOXUVQADAY-GFCCVEGCSA-N 1 2 290.367 1.562 50 0 CDAALO C[C@@H](Cn1cccn1)C(=O)NCc1ccc[nH+]c1N(C)C ZINC000067689000 296007803 /nfs/dbraw/zinc/00/78/03/296007803.db2.gz FFESWGDESGXMAQ-LBPRGKRZSA-N 1 2 287.367 1.297 50 0 CDAALO Cc1c[nH]c([C@@H](C)NC(=O)CSCc2nc(C)no2)[nH+]1 ZINC000426523311 360981000 /nfs/dbraw/zinc/98/10/00/360981000.db2.gz BKLFNQRXOXLFQV-MRVPVSSYSA-N 1 2 295.368 1.520 50 0 CDAALO Cc1cc(NC(=O)[C@@H](C)N(C)Cc2[nH+]ccn2C)on1 ZINC000270528863 364639782 /nfs/dbraw/zinc/63/97/82/364639782.db2.gz DAWNGASLENUISO-SNVBAGLBSA-N 1 2 277.328 1.176 50 0 CDAALO CCc1cccnc1C(=O)NC[C@H](C)[NH+]1CCOCC1 ZINC000270911230 364820470 /nfs/dbraw/zinc/82/04/70/364820470.db2.gz LWUGWZNVFHTZQF-LBPRGKRZSA-N 1 2 277.368 1.095 50 0 CDAALO COCCn1cc[nH+]c1CN(C)[C@@H](C)c1ccncn1 ZINC000216042331 189700012 /nfs/dbraw/zinc/70/00/12/189700012.db2.gz BUMNIWIYHHIVTN-LBPRGKRZSA-N 1 2 275.356 1.513 50 0 CDAALO COC(=O)c1cccc(CN(C)Cc2[nH+]ccn2C)c1 ZINC000089761432 366929505 /nfs/dbraw/zinc/92/95/05/366929505.db2.gz WMXUXUYKPALNPR-UHFFFAOYSA-N 1 2 273.336 1.839 50 0 CDAALO COC(=O)c1cccc(C[N@H+](C)Cc2nccn2C)c1 ZINC000089761432 366929512 /nfs/dbraw/zinc/92/95/12/366929512.db2.gz WMXUXUYKPALNPR-UHFFFAOYSA-N 1 2 273.336 1.839 50 0 CDAALO COC(=O)c1cccc(C[N@@H+](C)Cc2nccn2C)c1 ZINC000089761432 366929518 /nfs/dbraw/zinc/92/95/18/366929518.db2.gz WMXUXUYKPALNPR-UHFFFAOYSA-N 1 2 273.336 1.839 50 0 CDAALO O=C(NCCn1cc[nH+]c1)N1CCC[C@H]1C1CCC1 ZINC000089884699 366952511 /nfs/dbraw/zinc/95/25/11/366952511.db2.gz BGXMLEGPTAYXGH-ZDUSSCGKSA-N 1 2 262.357 1.857 50 0 CDAALO COc1ccc(OCCC[N@H+](C)Cc2nncn2C)cc1 ZINC000286723301 368953201 /nfs/dbraw/zinc/95/32/01/368953201.db2.gz GMNXWIWBLXPLIG-UHFFFAOYSA-N 1 2 290.367 1.725 50 0 CDAALO COc1ccc(OCCC[N@@H+](C)Cc2nncn2C)cc1 ZINC000286723301 368953206 /nfs/dbraw/zinc/95/32/06/368953206.db2.gz GMNXWIWBLXPLIG-UHFFFAOYSA-N 1 2 290.367 1.725 50 0 CDAALO CCCCc1[nH+]c2ccccc2n1CCC(=O)NC(N)=O ZINC000012582569 370356411 /nfs/dbraw/zinc/35/64/11/370356411.db2.gz GRIDVJUBNOJFBI-UHFFFAOYSA-N 1 2 288.351 1.964 50 0 CDAALO Cc1ccc(NC(=O)[C@@H]([NH3+])c2cscn2)c(C)n1 ZINC000567592168 371054717 /nfs/dbraw/zinc/05/47/17/371054717.db2.gz RIDUTOGNYZNBCZ-NSHDSACASA-N 1 2 262.338 1.793 50 0 CDAALO Nc1nc(N2CCCCC2)[nH+]c(N2CCCCC2)n1 ZINC000000270569 373637867 /nfs/dbraw/zinc/63/78/67/373637867.db2.gz ASSKKCTXCCCXLQ-UHFFFAOYSA-N 1 2 262.361 1.434 50 0 CDAALO O=C(c1cccs1)N1CC[NH2+][C@@H](c2cccnc2)C1 ZINC000253629997 373952572 /nfs/dbraw/zinc/95/25/72/373952572.db2.gz PESYASDLEZWPEK-GFCCVEGCSA-N 1 2 273.361 1.930 50 0 CDAALO CN(C)c1[nH+]cccc1NC(=O)Cc1cccnc1 ZINC000109742213 374073438 /nfs/dbraw/zinc/07/34/38/374073438.db2.gz WWZGBOWTMFWFIJ-UHFFFAOYSA-N 1 2 256.309 1.724 50 0 CDAALO Cc1nn(C)cc1CNc1ccc[nH+]c1N1CCOCC1 ZINC000095975179 375046504 /nfs/dbraw/zinc/04/65/04/375046504.db2.gz MTXOQJHPLHXGEA-UHFFFAOYSA-N 1 2 287.367 1.572 50 0 CDAALO CCn1cc(C[NH+]2CCC(O)(C(F)(F)F)CC2)cn1 ZINC000097058686 375143164 /nfs/dbraw/zinc/14/31/64/375143164.db2.gz PVWUKJRKGNLORU-UHFFFAOYSA-N 1 2 277.290 1.792 50 0 CDAALO OCCNc1nc(NC[C@@H]2CCCO2)[nH+]c2ccccc21 ZINC000041150121 379342028 /nfs/dbraw/zinc/34/20/28/379342028.db2.gz WIULYLPDWXZHNU-NSHDSACASA-N 1 2 288.351 1.625 50 0 CDAALO Cc1c[nH+]c(N2CC[C@@]3(O)CCCC[C@H]3C2)nc1N(C)C ZINC000065526374 390552276 /nfs/dbraw/zinc/55/22/76/390552276.db2.gz RHTOVMNASVACEE-BBRMVZONSA-N 1 2 290.411 1.982 50 0 CDAALO Cc1cn2c([nH+]1)CC[C@H](NC(=O)c1scnc1C)C2 ZINC000097198909 390841051 /nfs/dbraw/zinc/84/10/51/390841051.db2.gz QANLODZPPXAZLG-JTQLQIEISA-N 1 2 276.365 1.701 50 0 CDAALO CCn1ncnc1C[N@H+](C)[C@@H](C)Cc1cnccn1 ZINC000215224986 390990262 /nfs/dbraw/zinc/99/02/62/390990262.db2.gz DQCQTLLXGMCRBR-NSHDSACASA-N 1 2 260.345 1.151 50 0 CDAALO CCn1ncnc1C[N@@H+](C)[C@@H](C)Cc1cnccn1 ZINC000215224986 390990264 /nfs/dbraw/zinc/99/02/64/390990264.db2.gz DQCQTLLXGMCRBR-NSHDSACASA-N 1 2 260.345 1.151 50 0 CDAALO CC(C)(CNC(=O)[C@@H]1CC1(C)C)[NH+]1CCOCC1 ZINC000134201688 393244175 /nfs/dbraw/zinc/24/41/75/393244175.db2.gz WRKHYRKUTSCCLW-NSHDSACASA-N 1 2 254.374 1.260 50 0 CDAALO Cc1cccc(C)c1N1C(=[NH2+])S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000005516384 170106960 /nfs/dbraw/zinc/10/69/60/170106960.db2.gz HJINWSAHOZUGTD-MNOVXSKESA-N 1 2 296.417 1.957 50 0 CDAALO CCN(c1ccccc1)S(=O)(=O)c1ccc(NN)[nH+]c1 ZINC000006125575 170177934 /nfs/dbraw/zinc/17/79/34/170177934.db2.gz VTUBMCBPPGZPTD-UHFFFAOYSA-N 1 2 292.364 1.582 50 0 CDAALO CCOc1ccccc1O[C@H]1C[NH2+][C@H](C(=O)OC)C1 ZINC000019735807 170849700 /nfs/dbraw/zinc/84/97/00/170849700.db2.gz RAIYCDJCJUIFJH-MNOVXSKESA-N 1 2 265.309 1.368 50 0 CDAALO COC(=O)[C@]1(C)C[C@H](CO)[C@@H](c2cccc(Cl)c2)[NH2+]1 ZINC000019737196 170850448 /nfs/dbraw/zinc/85/04/48/170850448.db2.gz JFKPNUHJQHAGNR-QKCSRTOESA-N 1 2 283.755 1.915 50 0 CDAALO C[C@H]1C[NH+](Cc2cc(=O)[nH]c(C3CC3)n2)C[C@H](C)O1 ZINC000020445028 171206081 /nfs/dbraw/zinc/20/60/81/171206081.db2.gz PJFOHVSMNGRUHW-UWVGGRQHSA-N 1 2 263.341 1.257 50 0 CDAALO CC[C@H](Oc1cccc(C)c1)C(=O)N1CC[NH+](C)CC1 ZINC000022521450 171389962 /nfs/dbraw/zinc/38/99/62/171389962.db2.gz HWUHUXWBQZSKOH-HNNXBMFYSA-N 1 2 276.380 1.926 50 0 CDAALO O[C@@]1(Cn2cc[nH+]c2-c2ccncc2)CCCOC1 ZINC000656698085 413545458 /nfs/dbraw/zinc/54/54/58/413545458.db2.gz HSQKWEQBILUGBY-CQSZACIVSA-N 1 2 259.309 1.487 50 0 CDAALO O=C(c1cccc(F)c1)N1CC[NH+]=C1N1CCCC1 ZINC000035527979 172243747 /nfs/dbraw/zinc/24/37/47/172243747.db2.gz HKZQLIMBNSSRGM-UHFFFAOYSA-N 1 2 261.300 1.733 50 0 CDAALO CS[C@@H](C)C(=O)N[C@H]1CCc2[nH+]c(C)cn2C1 ZINC000072279005 176357862 /nfs/dbraw/zinc/35/78/62/176357862.db2.gz CLKJJEHWHOYUQT-UWVGGRQHSA-N 1 2 253.371 1.374 50 0 CDAALO CSc1nc(N2CCC3(CNC(=O)C3)CC2)cc(C)[nH+]1 ZINC000077374962 177259904 /nfs/dbraw/zinc/25/99/04/177259904.db2.gz BTUPXUHREVMWLH-UHFFFAOYSA-N 1 2 292.408 1.613 50 0 CDAALO OC[C@@H]1COCC[N@H+](Cc2c(Cl)cncc2Cl)C1 ZINC000077408209 177264112 /nfs/dbraw/zinc/26/41/12/177264112.db2.gz WBCBAOMNWOOMHJ-SECBINFHSA-N 1 2 291.178 1.829 50 0 CDAALO OC[C@@H]1COCC[N@@H+](Cc2c(Cl)cncc2Cl)C1 ZINC000077408209 177264113 /nfs/dbraw/zinc/26/41/13/177264113.db2.gz WBCBAOMNWOOMHJ-SECBINFHSA-N 1 2 291.178 1.829 50 0 CDAALO CCCc1c[nH+]c(C)nc1N1CCOC[C@@H](CO)C1 ZINC000077489372 177274408 /nfs/dbraw/zinc/27/44/08/177274408.db2.gz ZRJWLCNMXFJSFN-GFCCVEGCSA-N 1 2 265.357 1.183 50 0 CDAALO CS(=O)(=O)CC[C@@H]([NH3+])c1nc(Cc2ccccc2)no1 ZINC000020545338 260118539 /nfs/dbraw/zinc/11/85/39/260118539.db2.gz CNDHPRWGFXEMKV-LLVKDONJSA-N 1 2 295.364 1.095 50 0 CDAALO CNC(=O)C[NH+]1CCC(c2nnc(C(C)C)o2)CC1 ZINC000085470726 260204067 /nfs/dbraw/zinc/20/40/67/260204067.db2.gz NMIKQELPWPGUQQ-UHFFFAOYSA-N 1 2 266.345 1.118 50 0 CDAALO CCc1nc(C)sc1C(=O)NCCc1c[nH+]c[nH]1 ZINC000215881702 424584629 /nfs/dbraw/zinc/58/46/29/424584629.db2.gz NVLGQZHRRAXJQO-UHFFFAOYSA-N 1 2 264.354 1.710 50 0 CDAALO CCc1nc(C)sc1C(=O)NCCc1c[nH]c[nH+]1 ZINC000215881702 424584632 /nfs/dbraw/zinc/58/46/32/424584632.db2.gz NVLGQZHRRAXJQO-UHFFFAOYSA-N 1 2 264.354 1.710 50 0 CDAALO COc1ccc(-c2nnc3n2[NH+]=C(N)CS3)cc1 ZINC000008400944 277397758 /nfs/dbraw/zinc/39/77/58/277397758.db2.gz IJEXPTRFAKJIQN-UHFFFAOYSA-N 1 2 261.310 1.180 50 0 CDAALO COc1cc(N2CCC(c3ccncc3)CC2)nc(N)[nH+]1 ZINC000095528117 277825016 /nfs/dbraw/zinc/82/50/16/277825016.db2.gz ZJOILUGCCSHCMG-UHFFFAOYSA-N 1 2 285.351 1.846 50 0 CDAALO CC(C)(CNC(=O)[C@H]1CC1(C)C)[NH+]1CCOCC1 ZINC000134201582 279768108 /nfs/dbraw/zinc/76/81/08/279768108.db2.gz WRKHYRKUTSCCLW-LLVKDONJSA-N 1 2 254.374 1.260 50 0 CDAALO O=S1(=O)CCN(c2cc(C(F)(F)F)cc[nH+]2)CC1 ZINC000084927279 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C[C@@H]1OCC[C@H]1[S@@](=O)Cc1cn2ccccc2[nH+]1 ZINC000095973656 265321757 /nfs/dbraw/zinc/32/17/57/265321757.db2.gz GBNZRYRVDBQVJO-GLUANWCPSA-N 1 2 264.350 1.760 50 0 CDAALO CC(C)(C)OC(=O)N1CCC2(CC1)C[NH2+]Cc1ncnn12 ZINC000091303228 278383360 /nfs/dbraw/zinc/38/33/60/278383360.db2.gz NBFUGYLIVVCKDT-UHFFFAOYSA-N 1 2 293.371 1.108 50 0 CDAALO Cc1cc(C)n(CCCC(=O)NCc2ccc[nH+]c2N)n1 ZINC000534576070 328309927 /nfs/dbraw/zinc/30/99/27/328309927.db2.gz SDIZASGGWXGTQH-UHFFFAOYSA-N 1 2 287.367 1.574 50 0 CDAALO CCOC(C)(C)C(=O)N[C@H](c1[nH+]ccn1C)C1CC1 ZINC000534578309 328311016 /nfs/dbraw/zinc/31/10/16/328311016.db2.gz ZQDVQGKLACOMOY-NSHDSACASA-N 1 2 265.357 1.803 50 0 CDAALO [NH3+][C@@H](c1nnc(NCCCCCO)o1)c1ccccc1 ZINC001772702305 1159438377 /nfs/dbraw/zinc/43/83/77/1159438377.db2.gz JLDFXBHWTCXFRB-GFCCVEGCSA-N 1 2 276.340 1.692 50 0 CDAALO CN(CC[C@@H](O)c1ccccc1)c1nnc(C[NH+](C)C)o1 ZINC001772710213 1159445289 /nfs/dbraw/zinc/44/52/89/1159445289.db2.gz MPKPNXONSMWHDT-CYBMUJFWSA-N 1 2 290.367 1.691 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DRBILBIINWCXLW-NSHDSACASA-N 1 2 250.346 1.541 50 0 CDAALO CCCNC(=O)C[NH+]1CCN(c2ncc(CC)s2)CC1 ZINC000096441514 528390560 /nfs/dbraw/zinc/39/05/60/528390560.db2.gz CKQGVFZXLIHPSL-UHFFFAOYSA-N 1 2 296.440 1.354 50 0 CDAALO CC[C@H]1NC(=O)N(Cc2[nH+]ccn2CC(F)(F)F)C1=O ZINC000096447971 529330525 /nfs/dbraw/zinc/33/05/25/529330525.db2.gz CQEXDHTZVVSPDH-SSDOTTSWSA-N 1 2 290.245 1.276 50 0 CDAALO Cc1nc(C2([NH2+]C[C@H](O)Cc3ccccc3)CCC2)no1 ZINC000120284684 617493237 /nfs/dbraw/zinc/49/32/37/617493237.db2.gz UCOAEMQPVJJKFO-CQSZACIVSA-N 1 2 287.363 1.950 50 0 CDAALO Cc1[nH]c(CN(CCO)C(=O)c2cc(C)nc(C)c2)c[nH+]1 ZINC001704311732 1177684424 /nfs/dbraw/zinc/68/44/24/1177684424.db2.gz AUCSPEQKHBSPQT-UHFFFAOYSA-N 1 2 288.351 1.365 50 0 CDAALO Cc1[nH]cc(CN(CCO)C(=O)c2cc(C)nc(C)c2)[nH+]1 ZINC001704311732 1177684427 /nfs/dbraw/zinc/68/44/27/1177684427.db2.gz AUCSPEQKHBSPQT-UHFFFAOYSA-N 1 2 288.351 1.365 50 0 CDAALO Cc1[nH+]c[nH]c1CN(CCO)C(=O)[C@H](C)c1ccccc1 ZINC001704329685 1177689352 /nfs/dbraw/zinc/68/93/52/1177689352.db2.gz ARQZDLJKLSFVKH-GFCCVEGCSA-N 1 2 287.363 1.843 50 0 CDAALO COc1ccc(F)c(CN(CCO)Cc2[nH]c[nH+]c2C)c1 ZINC001704331344 1177691453 /nfs/dbraw/zinc/69/14/53/1177691453.db2.gz RKQLBTYYBAKSMW-UHFFFAOYSA-N 1 2 293.342 1.860 50 0 CDAALO CCc1ccc(C[N@@H+](C)[C@@H](C)C(=O)N(C)CC)nc1 ZINC001704354257 1177698886 /nfs/dbraw/zinc/69/88/86/1177698886.db2.gz YWTWPUFEQOSJLF-LBPRGKRZSA-N 1 2 263.385 1.943 50 0 CDAALO CCc1ccc(C[N@H+](C)[C@@H](C)C(=O)N(C)CC)nc1 ZINC001704354257 1177698889 /nfs/dbraw/zinc/69/88/89/1177698889.db2.gz YWTWPUFEQOSJLF-LBPRGKRZSA-N 1 2 263.385 1.943 50 0 CDAALO C[C@@H](C(=O)N1CC(c2nc3ccccc3[nH]2)C1)n1cc[nH+]c1 ZINC000426521143 789148228 /nfs/dbraw/zinc/14/82/28/789148228.db2.gz CRKIWVHNLNITAT-NSHDSACASA-N 1 2 295.346 1.946 50 0 CDAALO COCC(=O)N1CCC[C@@H](c2[nH+]ccn2CC2CC2)C1 ZINC000095528536 185004772 /nfs/dbraw/zinc/00/47/72/185004772.db2.gz AVFIHAABPQFFRR-CYBMUJFWSA-N 1 2 277.368 1.646 50 0 CDAALO Cn1cc[nH+]c1Cc1nc2cc(F)c(F)cc2c(=O)[nH]1 ZINC000083937159 539086062 /nfs/dbraw/zinc/08/60/62/539086062.db2.gz LAEOWMAPVOZDTB-UHFFFAOYSA-N 1 2 276.246 1.526 50 0 CDAALO Cc1ccc(OC[C@H](O)C[NH+]2CCOCC2)c(Cl)c1 ZINC000095974905 185049729 /nfs/dbraw/zinc/04/97/29/185049729.db2.gz KWLODMVMCUVNAU-GFCCVEGCSA-N 1 2 285.771 1.720 50 0 CDAALO CC(C)c1nc(N(C)C)nc(N[C@H]2CCC[C@@H]2C(N)=O)[nH+]1 ZINC000095981606 185054246 /nfs/dbraw/zinc/05/42/46/185054246.db2.gz YFUPKJIKIRTLDN-UWVGGRQHSA-N 1 2 292.387 1.127 50 0 CDAALO CC(C)c1nc(N[C@H]2CCC[C@@H]2C(N)=O)nc(N(C)C)[nH+]1 ZINC000095981606 185054248 /nfs/dbraw/zinc/05/42/48/185054248.db2.gz YFUPKJIKIRTLDN-UWVGGRQHSA-N 1 2 292.387 1.127 50 0 CDAALO Cc1nnc(C[NH2+]C(C)(C)C(=O)NCC(C)(C)C)o1 ZINC000095981807 185054478 /nfs/dbraw/zinc/05/44/78/185054478.db2.gz UKJXOFNQLANXSG-UHFFFAOYSA-N 1 2 268.361 1.409 50 0 CDAALO CC(=O)c1ccc(C(=O)NCCc2cn3ccccc3[nH+]2)[nH]1 ZINC000241157308 361752517 /nfs/dbraw/zinc/75/25/17/361752517.db2.gz JWQKEDYLFPWZNQ-UHFFFAOYSA-N 1 2 296.330 1.838 50 0 CDAALO CCNC(=O)CC[N@H+](C)Cc1nc2cccc(C)c2[nH]1 ZINC000244718757 361858423 /nfs/dbraw/zinc/85/84/23/361858423.db2.gz LQHDAPCJIAGKEQ-UHFFFAOYSA-N 1 2 274.368 1.829 50 0 CDAALO CCNC(=O)CC[N@@H+](C)Cc1nc2cccc(C)c2[nH]1 ZINC000244718757 361858427 /nfs/dbraw/zinc/85/84/27/361858427.db2.gz LQHDAPCJIAGKEQ-UHFFFAOYSA-N 1 2 274.368 1.829 50 0 CDAALO Cc1nc(N(C)Cc2ccon2)cc([C@H]2C[C@@H](O)C2)[nH+]1 ZINC000244701077 361857301 /nfs/dbraw/zinc/85/73/01/361857301.db2.gz JZSRLARQXAVGGZ-KLPPZKSPSA-N 1 2 274.324 1.648 50 0 CDAALO CC(C)n1cccc1C(=O)NCc1ccc[nH+]c1N ZINC000244764065 361862279 /nfs/dbraw/zinc/86/22/79/361862279.db2.gz PAUWNTXKUHPXJH-UHFFFAOYSA-N 1 2 258.325 1.976 50 0 CDAALO CC(=O)NC[C@H](C)OC(=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000097034362 185156927 /nfs/dbraw/zinc/15/69/27/185156927.db2.gz HCECMGGZNGJIMU-NSHDSACASA-N 1 2 287.319 1.554 50 0 CDAALO CC[C@H]1C(=O)NCC[N@H+]1Cc1c(C)cccc1OC ZINC000585117047 362044642 /nfs/dbraw/zinc/04/46/42/362044642.db2.gz PVZJSMSRPQVTSA-ZDUSSCGKSA-N 1 2 262.353 1.714 50 0 CDAALO CC[C@H]1C(=O)NCC[N@@H+]1Cc1c(C)cccc1OC ZINC000585117047 362044645 /nfs/dbraw/zinc/04/46/45/362044645.db2.gz PVZJSMSRPQVTSA-ZDUSSCGKSA-N 1 2 262.353 1.714 50 0 CDAALO CN(C)c1[nH+]cccc1NC(=O)CCOC1CCOCC1 ZINC000084526323 342381287 /nfs/dbraw/zinc/38/12/87/342381287.db2.gz BFVPKBKTUNZUQB-UHFFFAOYSA-N 1 2 293.367 1.672 50 0 CDAALO Cc1c[nH]c(CN(C)Cc2nnc(-c3cccnc3)o2)[nH+]1 ZINC000252508571 362390637 /nfs/dbraw/zinc/39/06/37/362390637.db2.gz XPESOXIFPHZLAS-UHFFFAOYSA-N 1 2 284.323 1.795 50 0 CDAALO CC(C)NC(=O)N1CC[NH+](C[C@@H](O)c2cccs2)CC1 ZINC000085466956 179072419 /nfs/dbraw/zinc/07/24/19/179072419.db2.gz MOOWNVGPTJLDNK-GFCCVEGCSA-N 1 2 297.424 1.517 50 0 CDAALO CCCOc1ccccc1C(=O)NCC[NH+]1CCOCC1 ZINC000230510396 348756576 /nfs/dbraw/zinc/75/65/76/348756576.db2.gz BPUGCRSOONTIGY-UHFFFAOYSA-N 1 2 292.379 1.537 50 0 CDAALO C[C@@H]1CO[C@H](CO)C[N@@H+]1C/C=C/c1ccc(F)cc1 ZINC000092042188 180311039 /nfs/dbraw/zinc/31/10/39/180311039.db2.gz MEDOBVKNTAWSOC-RDYIKARRSA-N 1 2 265.328 1.921 50 0 CDAALO C[C@@H]1CO[C@H](CO)C[N@H+]1C/C=C/c1ccc(F)cc1 ZINC000092042188 180311042 /nfs/dbraw/zinc/31/10/42/180311042.db2.gz MEDOBVKNTAWSOC-RDYIKARRSA-N 1 2 265.328 1.921 50 0 CDAALO CCOC(=O)[C@@]1(C(C)C)CC[N@H+](Cc2noc(C)n2)C1 ZINC000194878362 363250134 /nfs/dbraw/zinc/25/01/34/363250134.db2.gz DLGPGDSINLITFG-AWEZNQCLSA-N 1 2 281.356 1.789 50 0 CDAALO CCOC(=O)[C@@]1(C(C)C)CC[N@@H+](Cc2noc(C)n2)C1 ZINC000194878362 363250145 /nfs/dbraw/zinc/25/01/45/363250145.db2.gz DLGPGDSINLITFG-AWEZNQCLSA-N 1 2 281.356 1.789 50 0 CDAALO COc1cc(OC)cc(OC[C@@H](O)Cn2cc[nH+]c2)c1 ZINC000000810202 355922114 /nfs/dbraw/zinc/92/21/14/355922114.db2.gz RCWLSWVWDFRZTJ-NSHDSACASA-N 1 2 278.308 1.340 50 0 CDAALO O=C(NCCCn1cc[nH+]c1)c1ccc2c(c1)OCCO2 ZINC000001541918 355939210 /nfs/dbraw/zinc/93/92/10/355939210.db2.gz MSXXZWIHLNNASC-UHFFFAOYSA-N 1 2 287.319 1.474 50 0 CDAALO CC[NH+]1CCN(c2ncccc2Br)CC1 ZINC000042376188 356066953 /nfs/dbraw/zinc/06/69/53/356066953.db2.gz CVMVJBYMVKNHSU-UHFFFAOYSA-N 1 2 270.174 1.986 50 0 CDAALO C[N@H+](Cc1nc(-c2ccccn2)no1)[C@@H]1CCOC1 ZINC000012718363 356320551 /nfs/dbraw/zinc/32/05/51/356320551.db2.gz CRKVGYCBJRDHOS-SNVBAGLBSA-N 1 2 260.297 1.352 50 0 CDAALO C[N@@H+](Cc1nc(-c2ccccn2)no1)[C@@H]1CCOC1 ZINC000012718363 356320554 /nfs/dbraw/zinc/32/05/54/356320554.db2.gz CRKVGYCBJRDHOS-SNVBAGLBSA-N 1 2 260.297 1.352 50 0 CDAALO CCNC(=O)CN1CC[NH+]([C@@H](C)c2ccc(F)cc2)CC1 ZINC000032770111 356365525 /nfs/dbraw/zinc/36/55/25/356365525.db2.gz ARGIHVDIKDEVEM-ZDUSSCGKSA-N 1 2 293.386 1.640 50 0 CDAALO CCNC(=O)C[NH+]1CCN([C@@H](C)c2ccc(F)cc2)CC1 ZINC000032770111 356365530 /nfs/dbraw/zinc/36/55/30/356365530.db2.gz ARGIHVDIKDEVEM-ZDUSSCGKSA-N 1 2 293.386 1.640 50 0 CDAALO Cc1ccc(C(=O)N2CC[NH+](CCO)CC2)c(C)c1 ZINC000035107049 356391507 /nfs/dbraw/zinc/39/15/07/356391507.db2.gz CGKXCJCGILUUBB-UHFFFAOYSA-N 1 2 262.353 1.054 50 0 CDAALO C[C@H](C[NH+]1CCOCC1)NC(=O)[C@@]1(C)CC1(Cl)Cl ZINC000032931043 356457588 /nfs/dbraw/zinc/45/75/88/356457588.db2.gz FIGLONVDJVLJEM-MWLCHTKSSA-N 1 2 295.210 1.407 50 0 CDAALO O=C(NCC[NH+]1CCOCC1)c1ccc(F)cc1F ZINC000016385275 356437792 /nfs/dbraw/zinc/43/77/92/356437792.db2.gz NGJRIPJZYFINPT-UHFFFAOYSA-N 1 2 270.279 1.027 50 0 CDAALO Cc1ccc(OCC(=O)O[C@@H](C)C[NH+]2CCOCC2)cc1 ZINC000019973541 356520415 /nfs/dbraw/zinc/52/04/15/356520415.db2.gz OLNJSERRHZMQNP-AWEZNQCLSA-N 1 2 293.363 1.638 50 0 CDAALO C[C@H](C[NH+]1CCOCC1)OC(=O)c1ccc(F)cc1 ZINC000019928418 356517547 /nfs/dbraw/zinc/51/75/47/356517547.db2.gz OYBGNKITNQSACP-LLVKDONJSA-N 1 2 267.300 1.703 50 0 CDAALO CC[N@@H+]1CCc2nc(NC)nc(C(=O)N3CCCC3)c2C1 ZINC000072168896 356636479 /nfs/dbraw/zinc/63/64/79/356636479.db2.gz RITDXOOJABUKJY-UHFFFAOYSA-N 1 2 289.383 1.132 50 0 CDAALO CC[N@H+]1CCc2nc(NC)nc(C(=O)N3CCCC3)c2C1 ZINC000072168896 356636480 /nfs/dbraw/zinc/63/64/80/356636480.db2.gz RITDXOOJABUKJY-UHFFFAOYSA-N 1 2 289.383 1.132 50 0 CDAALO CSc1ccc(CC(=O)NC[C@H]2C[N@H+](C)CCO2)cc1 ZINC000116739852 538475280 /nfs/dbraw/zinc/47/52/80/538475280.db2.gz IULHODBFQXTUHS-ZDUSSCGKSA-N 1 2 294.420 1.398 50 0 CDAALO CSc1ccc(CC(=O)NC[C@H]2C[N@@H+](C)CCO2)cc1 ZINC000116739852 538475284 /nfs/dbraw/zinc/47/52/84/538475284.db2.gz IULHODBFQXTUHS-ZDUSSCGKSA-N 1 2 294.420 1.398 50 0 CDAALO Cc1cccn2c(=O)cc(C[N@H+]3CCOC[C@H]3C)nc12 ZINC000026451528 356693543 /nfs/dbraw/zinc/69/35/43/356693543.db2.gz XRRRQNGTTVHFKO-GFCCVEGCSA-N 1 2 273.336 1.224 50 0 CDAALO Cc1cccn2c(=O)cc(C[N@@H+]3CCOC[C@H]3C)nc12 ZINC000026451528 356693547 /nfs/dbraw/zinc/69/35/47/356693547.db2.gz XRRRQNGTTVHFKO-GFCCVEGCSA-N 1 2 273.336 1.224 50 0 CDAALO COc1cccc(C(=O)NCCCn2cc[nH+]c2)c1 ZINC000100881836 356875624 /nfs/dbraw/zinc/87/56/24/356875624.db2.gz QMNGQTZGAZWHRJ-UHFFFAOYSA-N 1 2 259.309 1.712 50 0 CDAALO CCn1nc(C)c(C[N@@H+]2CCN(C)[C@H](CCO)C2)c1C ZINC000039380757 356972172 /nfs/dbraw/zinc/97/21/72/356972172.db2.gz JEQIMUDBQHGGEB-CQSZACIVSA-N 1 2 280.416 1.018 50 0 CDAALO CCn1nc(C)c(C[N@H+]2CCN(C)[C@H](CCO)C2)c1C ZINC000039380757 356972174 /nfs/dbraw/zinc/97/21/74/356972174.db2.gz JEQIMUDBQHGGEB-CQSZACIVSA-N 1 2 280.416 1.018 50 0 CDAALO Clc1cncc(N2CC[NH+](Cc3ccccn3)CC2)n1 ZINC000096453279 357476808 /nfs/dbraw/zinc/47/68/08/357476808.db2.gz MITHEVPVKGHAMI-UHFFFAOYSA-N 1 2 289.770 1.847 50 0 CDAALO COc1ccc(CN(C)c2cc(N(C)C)[nH+]cn2)cc1O ZINC000065527745 357547188 /nfs/dbraw/zinc/54/71/88/357547188.db2.gz ANVFIEOBCOZZDD-UHFFFAOYSA-N 1 2 288.351 1.893 50 0 CDAALO COc1ccc(CN(C)c2cc(N(C)C)nc[nH+]2)cc1O ZINC000065527745 357547190 /nfs/dbraw/zinc/54/71/90/357547190.db2.gz ANVFIEOBCOZZDD-UHFFFAOYSA-N 1 2 288.351 1.893 50 0 CDAALO COCc1c(C)onc1C(=O)Nc1c[nH+]c2n1CCCC2 ZINC000067473165 357610737 /nfs/dbraw/zinc/61/07/37/357610737.db2.gz IEFUNPTXUMXXGX-UHFFFAOYSA-N 1 2 290.323 1.915 50 0 CDAALO CC(C)N(Cc1[nH+]ccn1C)C(=O)[C@@H]1CCCCO1 ZINC000067934141 357638917 /nfs/dbraw/zinc/63/89/17/357638917.db2.gz HYFCWGREYVUYLS-LBPRGKRZSA-N 1 2 265.357 1.726 50 0 CDAALO Cc1nnc(C[N@@H+]2CCC[C@H](N3CCCC3=O)C2)s1 ZINC000071775806 357781008 /nfs/dbraw/zinc/78/10/08/357781008.db2.gz ZBZCBVZNSRNVAL-NSHDSACASA-N 1 2 280.397 1.433 50 0 CDAALO Cc1nnc(C[N@H+]2CCC[C@H](N3CCCC3=O)C2)s1 ZINC000071775806 357781011 /nfs/dbraw/zinc/78/10/11/357781011.db2.gz ZBZCBVZNSRNVAL-NSHDSACASA-N 1 2 280.397 1.433 50 0 CDAALO CN(C)c1ncc(C[N@H+](C)Cc2ccccn2)cn1 ZINC000097055989 358136144 /nfs/dbraw/zinc/13/61/44/358136144.db2.gz WQURFCILQPRDIN-UHFFFAOYSA-N 1 2 257.341 1.570 50 0 CDAALO CN(C)c1ncc(C[N@@H+](C)Cc2ccccn2)cn1 ZINC000097055989 358136147 /nfs/dbraw/zinc/13/61/47/358136147.db2.gz WQURFCILQPRDIN-UHFFFAOYSA-N 1 2 257.341 1.570 50 0 CDAALO CC(C)n1cc[nH+]c1[C@H]1CCCN(C(=O)CCC(N)=O)C1 ZINC000095352872 358682511 /nfs/dbraw/zinc/68/25/11/358682511.db2.gz MRYQSDAGFKBYRR-LBPRGKRZSA-N 1 2 292.383 1.436 50 0 CDAALO O=C([C@H]1CCc2ccccc2O1)N1CCc2[nH]c[nH+]c2C1 ZINC000096141151 358709659 /nfs/dbraw/zinc/70/96/59/358709659.db2.gz XECWDSJDADDPBY-OAHLLOKOSA-N 1 2 283.331 1.688 50 0 CDAALO O=C([C@H]1CCc2ccccc2O1)N1CCc2[nH+]c[nH]c2C1 ZINC000096141151 358709661 /nfs/dbraw/zinc/70/96/61/358709661.db2.gz XECWDSJDADDPBY-OAHLLOKOSA-N 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/nfs/dbraw/zinc/91/16/16/359911616.db2.gz NBBIJPYWPTWFAR-UHFFFAOYSA-N 1 2 284.363 1.324 50 0 CDAALO C[C@H](O)CNc1cc(N2C[C@@H](C)O[C@H](C3CC3)C2)nc[nH+]1 ZINC000408521333 359925782 /nfs/dbraw/zinc/92/57/82/359925782.db2.gz PPRZGIHVJWHPSL-LOWVWBTDSA-N 1 2 292.383 1.273 50 0 CDAALO C[C@H](O)CNc1cc(N2C[C@@H](C)O[C@H](C3CC3)C2)[nH+]cn1 ZINC000408521333 359925786 /nfs/dbraw/zinc/92/57/86/359925786.db2.gz PPRZGIHVJWHPSL-LOWVWBTDSA-N 1 2 292.383 1.273 50 0 CDAALO O=C(NCCn1cc[nH+]c1)N1CCO[C@H](c2ccco2)C1 ZINC000176482120 360336991 /nfs/dbraw/zinc/33/69/91/360336991.db2.gz UQNCVUMHWNZXMW-ZDUSSCGKSA-N 1 2 290.323 1.259 50 0 CDAALO C[C@@H](C(=O)NCC1(Cn2cccn2)CC1)n1cc[nH+]c1 ZINC000426534054 360681427 /nfs/dbraw/zinc/68/14/27/360681427.db2.gz LNLLRXQOEXTWMH-LBPRGKRZSA-N 1 2 273.340 1.237 50 0 CDAALO Cc1c[nH]c([C@H](C)NC(=O)c2ccnn2C(C)C)[nH+]1 ZINC000426429079 360669139 /nfs/dbraw/zinc/66/91/39/360669139.db2.gz ZVVXBFUAPMZOMO-JTQLQIEISA-N 1 2 261.329 1.987 50 0 CDAALO O=C(NCCc1cn2ccccc2[nH+]1)c1ccc[nH]c1=O ZINC000012507257 366705086 /nfs/dbraw/zinc/70/50/86/366705086.db2.gz TYQMDGWVELWYRB-UHFFFAOYSA-N 1 2 282.303 1.407 50 0 CDAALO C[C@H]1OCC[C@H]1[N@H+](CCO)Cc1ncccc1Cl ZINC000528483997 361347860 /nfs/dbraw/zinc/34/78/60/361347860.db2.gz HHCZVBPZGPDAKI-ZWNOBZJWSA-N 1 2 270.760 1.707 50 0 CDAALO C[C@H]1OCC[C@H]1[N@@H+](CCO)Cc1ncccc1Cl ZINC000528483997 361347865 /nfs/dbraw/zinc/34/78/65/361347865.db2.gz HHCZVBPZGPDAKI-ZWNOBZJWSA-N 1 2 270.760 1.707 50 0 CDAALO O=C(C1CC1)N1CC[NH+](Cc2noc3ccccc32)CC1 ZINC000015870857 364050629 /nfs/dbraw/zinc/05/06/29/364050629.db2.gz JLYINKXGKDYMMK-UHFFFAOYSA-N 1 2 285.347 1.882 50 0 CDAALO Cn1cc[nH+]c1-c1ccccc1C(=O)N1CCOCC1 ZINC000019867973 374816205 /nfs/dbraw/zinc/81/62/05/374816205.db2.gz IMGHWJXHMVBWHB-UHFFFAOYSA-N 1 2 271.320 1.560 50 0 CDAALO O=C(N[C@@H]1CCc2[nH+]ccn2C1)c1ccc2c(c1)OCCO2 ZINC000097197860 375152327 /nfs/dbraw/zinc/15/23/27/375152327.db2.gz XVRMFXJMOGWFJI-GFCCVEGCSA-N 1 2 299.330 1.399 50 0 CDAALO 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Cc1nc(C[NH2+]Cc2c(C)nn(CCO)c2C)cs1 ZINC000067215140 936616923 /nfs/dbraw/zinc/61/69/23/936616923.db2.gz VACVAQTVMMTQEX-UHFFFAOYSA-N 1 2 280.397 1.547 50 0 CDAALO O=C1OCC[C@H]2CN(c3cc[nH+]cc3F)CCN12 ZINC000585118491 930979565 /nfs/dbraw/zinc/97/95/65/930979565.db2.gz QTIZEATYGKMHDR-VIFPVBQESA-N 1 2 251.261 1.252 50 0 CDAALO COC(=O)[C@H](Cc1c[nH+]cn1C)NC(=O)OC(C)(C)C ZINC000096024873 185066802 /nfs/dbraw/zinc/06/68/02/185066802.db2.gz KEWJAQUOHBEHGW-JTQLQIEISA-N 1 2 283.328 1.029 50 0 CDAALO COCc1nc(C[N@H+](C)CCc2scnc2C)no1 ZINC000240203795 361746843 /nfs/dbraw/zinc/74/68/43/361746843.db2.gz JTMHKBSKYJCPJV-UHFFFAOYSA-N 1 2 282.369 1.655 50 0 CDAALO COCc1nc(C[N@@H+](C)CCc2scnc2C)no1 ZINC000240203795 361746849 /nfs/dbraw/zinc/74/68/49/361746849.db2.gz JTMHKBSKYJCPJV-UHFFFAOYSA-N 1 2 282.369 1.655 50 0 CDAALO Fc1ccc(N2CC[NH+](Cc3cnccn3)CC2)cc1 ZINC000565526369 365673032 /nfs/dbraw/zinc/67/30/32/365673032.db2.gz REJBITMUCRBFHP-UHFFFAOYSA-N 1 2 272.327 1.938 50 0 CDAALO Cc1nc(CC(=O)N2CCc3[nH]c[nH+]c3C2)cs1 ZINC000096140365 185105649 /nfs/dbraw/zinc/10/56/49/185105649.db2.gz ORZASMLKXFQLBE-UHFFFAOYSA-N 1 2 262.338 1.302 50 0 CDAALO Cc1nc(CC(=O)N2CCc3[nH+]c[nH]c3C2)cs1 ZINC000096140365 185105651 /nfs/dbraw/zinc/10/56/51/185105651.db2.gz ORZASMLKXFQLBE-UHFFFAOYSA-N 1 2 262.338 1.302 50 0 CDAALO COCCC1(C(=O)Nc2cc[nH+]cc2O)CCC1 ZINC000195557100 342626818 /nfs/dbraw/zinc/62/68/18/342626818.db2.gz PTZFNYWTJMQLSJ-UHFFFAOYSA-N 1 2 250.298 1.933 50 0 CDAALO COCCN1C[C@H](Cc2cc(C)cc(C)[nH+]2)CC1=O ZINC000244873360 361867475 /nfs/dbraw/zinc/86/74/75/361867475.db2.gz WOVNKVGIKYNIBS-CYBMUJFWSA-N 1 2 262.353 1.736 50 0 CDAALO CCC1=NO[C@@H](C[N@@H+]2CCOc3ccc(CO)cc3C2)C1 ZINC000244882882 361867951 /nfs/dbraw/zinc/86/79/51/361867951.db2.gz YAYWYJOTQSXILB-OAHLLOKOSA-N 1 2 290.363 1.928 50 0 CDAALO CCC1=NO[C@@H](C[N@H+]2CCOc3ccc(CO)cc3C2)C1 ZINC000244882882 361867952 /nfs/dbraw/zinc/86/79/52/361867952.db2.gz YAYWYJOTQSXILB-OAHLLOKOSA-N 1 2 290.363 1.928 50 0 CDAALO COCC(=O)N1CC[NH+](C/C(C)=C/c2ccccc2)CC1 ZINC000097032610 185156000 /nfs/dbraw/zinc/15/60/00/185156000.db2.gz PNFZAICPXFRPAQ-NTCAYCPXSA-N 1 2 288.391 1.881 50 0 CDAALO CC[C@@H]1NC(=O)N(Cc2[nH+]ccn2CC(F)(F)F)C1=O ZINC000096447972 529463501 /nfs/dbraw/zinc/46/35/01/529463501.db2.gz CQEXDHTZVVSPDH-ZETCQYMHSA-N 1 2 290.245 1.276 50 0 CDAALO Cc1c(CNC(=O)[C@@H](CC(C)C)n2cc[nH+]c2)cnn1C ZINC000585131897 362057639 /nfs/dbraw/zinc/05/76/39/362057639.db2.gz JHNIPKZGXNJPSE-CQSZACIVSA-N 1 2 289.383 1.829 50 0 CDAALO Cn1cc(C[N@H+](C)CCOc2ccccc2F)nn1 ZINC000092112028 342411251 /nfs/dbraw/zinc/41/12/51/342411251.db2.gz LZHZJRWHHPGFPT-UHFFFAOYSA-N 1 2 264.304 1.465 50 0 CDAALO Cn1cc(C[N@@H+](C)CCOc2ccccc2F)nn1 ZINC000092112028 342411252 /nfs/dbraw/zinc/41/12/52/342411252.db2.gz LZHZJRWHHPGFPT-UHFFFAOYSA-N 1 2 264.304 1.465 50 0 CDAALO O=C(N[C@@H]1[C@@H]2CCO[C@H]2C12CCC2)[C@H]1CC(F)(F)C[NH2+]1 ZINC000263203189 362248883 /nfs/dbraw/zinc/24/88/83/362248883.db2.gz JIUMPVWVDFTNTK-LNFKQOIKSA-N 1 2 286.322 1.057 50 0 CDAALO COC(=O)CN(C(=O)c1ccc(-n2cc[nH+]c2)cc1)C1CC1 ZINC000083891259 362255486 /nfs/dbraw/zinc/25/54/86/362255486.db2.gz UMIQJJBLTQOWBL-UHFFFAOYSA-N 1 2 299.330 1.650 50 0 CDAALO CC[N@@H+](Cc1nnc(C)o1)C[C@@H](O)c1cccc(O)c1 ZINC000252495854 362388518 /nfs/dbraw/zinc/38/85/18/362388518.db2.gz PCYGEIUJUTWBKF-CYBMUJFWSA-N 1 2 277.324 1.639 50 0 CDAALO CC[N@H+](Cc1nnc(C)o1)C[C@@H](O)c1cccc(O)c1 ZINC000252495854 362388525 /nfs/dbraw/zinc/38/85/25/362388525.db2.gz PCYGEIUJUTWBKF-CYBMUJFWSA-N 1 2 277.324 1.639 50 0 CDAALO CC(C)(C)NC(=O)N1CC[NH+](C[C@H](O)c2ccco2)CC1 ZINC000085466828 179071716 /nfs/dbraw/zinc/07/17/16/179071716.db2.gz PZXIUTLBUWCSEO-LBPRGKRZSA-N 1 2 295.383 1.439 50 0 CDAALO CC[C@@H]([NH2+][C@H]1CCN(C(=O)C2CCCCC2)C1)C(=O)OC ZINC000192858360 362718307 /nfs/dbraw/zinc/71/83/07/362718307.db2.gz QQFBJJKJLOWTHP-UONOGXRCSA-N 1 2 296.411 1.709 50 0 CDAALO O=C(NCc1ccccc1-n1cc[nH+]c1)c1csnn1 ZINC000091212478 180112476 /nfs/dbraw/zinc/11/24/76/180112476.db2.gz 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/nfs/dbraw/zinc/29/35/83/356293583.db2.gz BEXDIJBWLZLLKN-UHFFFAOYSA-N 1 2 254.293 1.683 50 0 CDAALO C[C@@H](CNC(=O)[C@@]1(C)CC1(Cl)Cl)[NH+]1CCOCC1 ZINC000032817367 356379863 /nfs/dbraw/zinc/37/98/63/356379863.db2.gz ROXJJFQFSOFHPH-GXSJLCMTSA-N 1 2 295.210 1.407 50 0 CDAALO O=C(NCc1cccnc1-n1cc[nH+]c1)[C@H]1CCCCO1 ZINC000015077223 356405123 /nfs/dbraw/zinc/40/51/23/356405123.db2.gz GKKZRYKUKKEQHZ-CYBMUJFWSA-N 1 2 286.335 1.453 50 0 CDAALO Cc1cccc(OCC(=O)OCC[NH+]2CCOCC2)c1 ZINC000019235147 356478043 /nfs/dbraw/zinc/47/80/43/356478043.db2.gz MDQQXAVPEQUFER-UHFFFAOYSA-N 1 2 279.336 1.249 50 0 CDAALO COC(=O)[C@@H]1C[C@H](Oc2ccccc2C(F)(F)F)C[NH2+]1 ZINC000019735811 356498239 /nfs/dbraw/zinc/49/82/39/356498239.db2.gz XLLHBZJSDJWEIK-WPRPVWTQSA-N 1 2 289.253 1.988 50 0 CDAALO O=C1NC2(CCCCCC2)C(=O)N1C[N@H+]1CCC[C@@H](O)C1 ZINC000023584371 356646496 /nfs/dbraw/zinc/64/64/96/356646496.db2.gz FYYQAGNERBWOCF-GFCCVEGCSA-N 1 2 295.383 1.045 50 0 CDAALO O=C1NC2(CCCCCC2)C(=O)N1C[N@@H+]1CCC[C@@H](O)C1 ZINC000023584371 356646499 /nfs/dbraw/zinc/64/64/99/356646499.db2.gz FYYQAGNERBWOCF-GFCCVEGCSA-N 1 2 295.383 1.045 50 0 CDAALO Cc1ccc(S(=O)(=O)NCCn2cc[nH+]c2)c(Cl)c1 ZINC000025368336 356673731 /nfs/dbraw/zinc/67/37/31/356673731.db2.gz BHQJFYGSIMDSDV-UHFFFAOYSA-N 1 2 299.783 1.823 50 0 CDAALO COc1cccc(CNC(=O)C[N@@H+]2CCO[C@H](C)C2)c1 ZINC000025756170 356682159 /nfs/dbraw/zinc/68/21/59/356682159.db2.gz PXOXDSALMJNNRX-GFCCVEGCSA-N 1 2 278.352 1.032 50 0 CDAALO COc1cccc(CNC(=O)C[N@H+]2CCO[C@H](C)C2)c1 ZINC000025756170 356682163 /nfs/dbraw/zinc/68/21/63/356682163.db2.gz PXOXDSALMJNNRX-GFCCVEGCSA-N 1 2 278.352 1.032 50 0 CDAALO O=C(NCc1cn2ccccc2[nH+]1)c1ccncc1 ZINC000028833533 356727449 /nfs/dbraw/zinc/72/74/49/356727449.db2.gz SLARXMZKDQPOGH-UHFFFAOYSA-N 1 2 252.277 1.659 50 0 CDAALO O=C(C[N@@H+]1CCc2ccccc2C1)NCc1ccco1 ZINC000034856268 356821151 /nfs/dbraw/zinc/82/11/51/356821151.db2.gz XYDSBUPLUHLQOC-UHFFFAOYSA-N 1 2 270.332 1.954 50 0 CDAALO O=C(C[N@H+]1CCc2ccccc2C1)NCc1ccco1 ZINC000034856268 356821156 /nfs/dbraw/zinc/82/11/56/356821156.db2.gz XYDSBUPLUHLQOC-UHFFFAOYSA-N 1 2 270.332 1.954 50 0 CDAALO OC[C@H]1CCCN1c1cc(NCc2ccccn2)[nH+]cn1 ZINC000084610079 357127002 /nfs/dbraw/zinc/12/70/02/357127002.db2.gz DDEIUICHVIGKCQ-CYBMUJFWSA-N 1 2 285.351 1.445 50 0 CDAALO OC[C@H]1CCCN1c1cc(NCc2ccccn2)nc[nH+]1 ZINC000084610079 357127006 /nfs/dbraw/zinc/12/70/06/357127006.db2.gz DDEIUICHVIGKCQ-CYBMUJFWSA-N 1 2 285.351 1.445 50 0 CDAALO Fc1cccc(N2CC[NH+](Cc3ccccn3)CC2)n1 ZINC000096453286 357476860 /nfs/dbraw/zinc/47/68/60/357476860.db2.gz RXZYPJNTFUAJIT-UHFFFAOYSA-N 1 2 272.327 1.938 50 0 CDAALO O=C1CC[C@@H](CN(Cc2[nH]cc[nH+]2)Cc2cccnc2)N1 ZINC000065393574 357535157 /nfs/dbraw/zinc/53/51/57/357535157.db2.gz VKFNHAOXRSGHOU-ZDUSSCGKSA-N 1 2 285.351 1.086 50 0 CDAALO OCC(CO)n1cc[nH+]c1-c1ccc(-n2cccn2)cc1 ZINC000065398729 357538258 /nfs/dbraw/zinc/53/82/58/357538258.db2.gz NJFANRUYRGKSSN-UHFFFAOYSA-N 1 2 284.319 1.262 50 0 CDAALO CC(=O)NCCc1cn(-c2cccc([C@H](C)O)c2)c[nH+]1 ZINC000065491334 357544875 /nfs/dbraw/zinc/54/48/75/357544875.db2.gz GPWGCOWJHFIGGL-NSHDSACASA-N 1 2 273.336 1.604 50 0 CDAALO Cc1nc(C[NH+]2CCC(S(N)(=O)=O)CC2)sc1C ZINC000407947773 357668180 /nfs/dbraw/zinc/66/81/80/357668180.db2.gz APBGZDXDLPBCKE-UHFFFAOYSA-N 1 2 289.426 1.013 50 0 CDAALO O=C(CCCn1cncn1)Nc1c[nH+]c2n1CCCC2 ZINC000067851421 357632283 /nfs/dbraw/zinc/63/22/83/357632283.db2.gz MTSTZLFETSYLLQ-UHFFFAOYSA-N 1 2 274.328 1.230 50 0 CDAALO C[C@@H](C[S@](C)=O)[N@H+](C)CC(=O)N1CCCCCC1 ZINC000097109135 357984749 /nfs/dbraw/zinc/98/47/49/357984749.db2.gz GGQOZPZFRUCCEW-KPZWWZAWSA-N 1 2 274.430 1.088 50 0 CDAALO C[C@@H](C[S@](C)=O)[N@@H+](C)CC(=O)N1CCCCCC1 ZINC000097109135 357984753 /nfs/dbraw/zinc/98/47/53/357984753.db2.gz GGQOZPZFRUCCEW-KPZWWZAWSA-N 1 2 274.430 1.088 50 0 CDAALO Cc1csc([C@@H](C)CNC(=O)NCCn2cc[nH+]c2)n1 ZINC000097110221 357985460 /nfs/dbraw/zinc/98/54/60/357985460.db2.gz ZGPQNFKTJTXBLR-JTQLQIEISA-N 1 2 293.396 1.751 50 0 CDAALO CN(c1[nH+]cnc2c1cnn2CCO)C1CCCCC1 ZINC000097200227 358032010 /nfs/dbraw/zinc/03/20/10/358032010.db2.gz NWLJJHBLEJQHKT-UHFFFAOYSA-N 1 2 275.356 1.588 50 0 CDAALO c1cn(CCCSc2nnnn2C2CCOCC2)c[nH+]1 ZINC000097235161 358050517 /nfs/dbraw/zinc/05/05/17/358050517.db2.gz KTFRAAPCCZDDQN-UHFFFAOYSA-N 1 2 294.384 1.404 50 0 CDAALO Cc1ccc2c(c1)CCCN2C(=O)[C@@H]1C[N@H+](C)CCO1 ZINC000089657378 358425650 /nfs/dbraw/zinc/42/56/50/358425650.db2.gz LVIZRQREINAIGI-HNNXBMFYSA-N 1 2 274.364 1.605 50 0 CDAALO Cc1ccc2c(c1)CCCN2C(=O)[C@@H]1C[N@@H+](C)CCO1 ZINC000089657378 358425655 /nfs/dbraw/zinc/42/56/55/358425655.db2.gz LVIZRQREINAIGI-HNNXBMFYSA-N 1 2 274.364 1.605 50 0 CDAALO CCn1nccc1C[NH+]1CCC(O)(C(F)(F)F)CC1 ZINC000195566326 358566326 /nfs/dbraw/zinc/56/63/26/358566326.db2.gz KMTALSDZERJKRP-UHFFFAOYSA-N 1 2 277.290 1.792 50 0 CDAALO Cc1cc(NC(=O)N[C@@H]2CCc3ncnn3C2)cc[nH+]1 ZINC000120326316 358747744 /nfs/dbraw/zinc/74/77/44/358747744.db2.gz FZWJRNXVPSGSGO-LLVKDONJSA-N 1 2 272.312 1.118 50 0 CDAALO 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QVJAQFOWMRUEBX-UHFFFAOYSA-N 1 2 291.399 1.040 50 0 CDAALO Cc1ccccc1[C@@H]1C[N@H+](CCn2cc[nH+]c2)C[C@H]1C(=O)[O-] ZINC000091893655 180282290 /nfs/dbraw/zinc/28/22/90/180282290.db2.gz IFVJDMRLAIFZNL-JKSUJKDBSA-N 1 2 299.374 1.992 50 0 CDAALO Cc1ccccc1[C@@H]1C[N@@H+](CCn2cc[nH+]c2)C[C@H]1C(=O)[O-] ZINC000091893655 180282291 /nfs/dbraw/zinc/28/22/91/180282291.db2.gz IFVJDMRLAIFZNL-JKSUJKDBSA-N 1 2 299.374 1.992 50 0 CDAALO FC(F)(F)c1nnc2n1CC[NH2+][C@H]2c1ccccc1 ZINC000026894625 282936826 /nfs/dbraw/zinc/93/68/26/282936826.db2.gz YXHPKGBOXWOOAM-VIFPVBQESA-N 1 2 268.242 1.990 50 0 CDAALO CC[C@H]1CN(C(=O)c2cc(C)ncc2O)CC[N@@H+]1C ZINC000584901742 355956458 /nfs/dbraw/zinc/95/64/58/355956458.db2.gz PKMMVWFDMJLXHZ-NSHDSACASA-N 1 2 263.341 1.262 50 0 CDAALO CC[C@H]1CN(C(=O)c2cc(C)ncc2O)CC[N@H+]1C ZINC000584901742 355956462 /nfs/dbraw/zinc/95/64/62/355956462.db2.gz PKMMVWFDMJLXHZ-NSHDSACASA-N 1 2 263.341 1.262 50 0 CDAALO C[C@@H](CO)Nc1cc(N2CCC[C@@H](C)C2)nc[nH+]1 ZINC000097379691 356108441 /nfs/dbraw/zinc/10/84/41/356108441.db2.gz MCCHWYHPSJOOJN-MNOVXSKESA-N 1 2 250.346 1.506 50 0 CDAALO C[C@@H](CO)Nc1cc(N2CCC[C@@H](C)C2)[nH+]cn1 ZINC000097379691 356108446 /nfs/dbraw/zinc/10/84/46/356108446.db2.gz MCCHWYHPSJOOJN-MNOVXSKESA-N 1 2 250.346 1.506 50 0 CDAALO Cc1noc(C)c1C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000004488044 356363774 /nfs/dbraw/zinc/36/37/74/356363774.db2.gz VCUPKNBREJRRLW-UHFFFAOYSA-N 1 2 286.335 1.649 50 0 CDAALO C[C@H]1C[C@H]1C(=O)NCc1cccnc1-n1cc[nH+]c1 ZINC000032778121 356363888 /nfs/dbraw/zinc/36/38/88/356363888.db2.gz YXEWWMPJRCUGQZ-CMPLNLGQSA-N 1 2 256.309 1.540 50 0 CDAALO CCNC(=O)CN1CC[NH+]([C@H](C)c2ccc(F)cc2)CC1 ZINC000032770112 356365573 /nfs/dbraw/zinc/36/55/73/356365573.db2.gz ARGIHVDIKDEVEM-CYBMUJFWSA-N 1 2 293.386 1.640 50 0 CDAALO CCNC(=O)C[NH+]1CCN([C@H](C)c2ccc(F)cc2)CC1 ZINC000032770112 356365578 /nfs/dbraw/zinc/36/55/78/356365578.db2.gz ARGIHVDIKDEVEM-CYBMUJFWSA-N 1 2 293.386 1.640 50 0 CDAALO CSCCC(=O)NCc1cc[nH+]c(N(C)C)c1 ZINC000032830723 356388388 /nfs/dbraw/zinc/38/83/88/356388388.db2.gz UVZBIVZVGDDRKK-UHFFFAOYSA-N 1 2 253.371 1.517 50 0 CDAALO C[C@H](C[NH+]1CCOCC1)OC(=O)COc1ccc(F)cc1 ZINC000019456363 356485800 /nfs/dbraw/zinc/48/58/00/356485800.db2.gz IMJCHNQTFUECEC-GFCCVEGCSA-N 1 2 297.326 1.468 50 0 CDAALO O=C1C[C@H]([NH2+]Cc2ccco2)C(=O)N1c1ccc(F)cc1 ZINC000019595367 356493196 /nfs/dbraw/zinc/49/31/96/356493196.db2.gz ODDXKFQPDGNTNG-ZDUSSCGKSA-N 1 2 288.278 1.840 50 0 CDAALO CCCCOc1ccc(C[NH+]2CCN(CCO)CC2)cc1 ZINC000019633502 356494335 /nfs/dbraw/zinc/49/43/35/356494335.db2.gz AQVNCDSEGURSFW-UHFFFAOYSA-N 1 2 292.423 1.975 50 0 CDAALO CCc1ccc(C[NH+]2CCN(S(C)(=O)=O)CC2)cc1 ZINC000019789935 356503691 /nfs/dbraw/zinc/50/36/91/356503691.db2.gz WTULWBKDMVANCR-UHFFFAOYSA-N 1 2 282.409 1.326 50 0 CDAALO [NH2+]=c1n(Cc2ccccc2)nnn1Cc1ccccc1 ZINC000025757628 356682628 /nfs/dbraw/zinc/68/26/28/356682628.db2.gz OSGAUQLDZQCYKN-UHFFFAOYSA-N 1 2 265.320 1.656 50 0 CDAALO Cc1c2c(O)cc(O)cc2oc(=O)c1N1CC[NH+](C)CC1 ZINC000045364534 357122450 /nfs/dbraw/zinc/12/24/50/357122450.db2.gz WTGPVPWURYYDMO-UHFFFAOYSA-N 1 2 290.319 1.264 50 0 CDAALO Cc1[nH+]c[nH]c1[C@H]1NC2(CCCC2)C(=O)N1CC1CC1 ZINC000096455430 357476449 /nfs/dbraw/zinc/47/64/49/357476449.db2.gz QWCUCQOWYYUEIA-ZDUSSCGKSA-N 1 2 274.368 1.871 50 0 CDAALO CC(C)Oc1cc(N[C@H](C)Cc2cnccn2)nc(N)[nH+]1 ZINC000065407336 357539326 /nfs/dbraw/zinc/53/93/26/357539326.db2.gz BXKPVJVQESKZCH-SNVBAGLBSA-N 1 2 288.355 1.679 50 0 CDAALO CC(C)Oc1cc(N[C@H](C)Cc2cnccn2)[nH+]c(N)n1 ZINC000065407336 357539327 /nfs/dbraw/zinc/53/93/27/357539327.db2.gz BXKPVJVQESKZCH-SNVBAGLBSA-N 1 2 288.355 1.679 50 0 CDAALO Cc1c[nH+]c(N(C)Cc2ccncn2)nc1N(C)C ZINC000065470600 357543338 /nfs/dbraw/zinc/54/33/38/357543338.db2.gz NGNSCPHBYCJCLL-UHFFFAOYSA-N 1 2 258.329 1.277 50 0 CDAALO CCN(CC)c1cccc(O[C@@H]2C[NH2+][C@H](C(=O)OC)C2)c1 ZINC000066341706 357563649 /nfs/dbraw/zinc/56/36/49/357563649.db2.gz VDPOSGNPKCTDOT-GJZGRUSLSA-N 1 2 292.379 1.815 50 0 CDAALO C[C@](O)(C(=O)Nc1c[nH+]c2n1CCCC2)C(F)(F)F ZINC000067673525 357617964 /nfs/dbraw/zinc/61/79/64/357617964.db2.gz LBTXDBRWYDRUHE-JTQLQIEISA-N 1 2 277.246 1.471 50 0 CDAALO COCCO[C@@H]1CCN(C(=O)Nc2cc[nH+]c(C)c2)C1 ZINC000186736333 357680637 /nfs/dbraw/zinc/68/06/37/357680637.db2.gz AHEUARVEEQUBHM-CYBMUJFWSA-N 1 2 279.340 1.659 50 0 CDAALO C[C@H]([NH2+]Cc1cc(=O)n2ccsc2n1)c1cnn(C)c1 ZINC000097112184 357987605 /nfs/dbraw/zinc/98/76/05/357987605.db2.gz OTDLMLMIFVFFOQ-VIFPVBQESA-N 1 2 289.364 1.340 50 0 CDAALO CC(=O)c1cccc(-c2cc(N)nc(N3CCOCC3)[nH+]2)c1 ZINC000097527340 358782291 /nfs/dbraw/zinc/78/22/91/358782291.db2.gz RRSBVBRNROBZDE-UHFFFAOYSA-N 1 2 298.346 1.765 50 0 CDAALO O=C(NCCCn1cc[nH+]c1)c1cc(C(F)(F)F)n[nH]1 ZINC000097694842 358793827 /nfs/dbraw/zinc/79/38/27/358793827.db2.gz CZEGODGVUNUCTJ-UHFFFAOYSA-N 1 2 287.245 1.445 50 0 CDAALO COc1ccc(OCC(=O)NCCCn2cc[nH+]c2)cc1 ZINC000100881900 358837090 /nfs/dbraw/zinc/83/70/90/358837090.db2.gz ZMRAMTSVFJBWES-UHFFFAOYSA-N 1 2 289.335 1.477 50 0 CDAALO C[N@@H+]1CCN(C(=O)c2cccc(N)n2)C[C@H]1c1ccccc1 ZINC000216341480 358938676 /nfs/dbraw/zinc/93/86/76/358938676.db2.gz KQWKBTQDTDSHFC-HNNXBMFYSA-N 1 2 296.374 1.793 50 0 CDAALO C[N@H+]1CCN(C(=O)c2cccc(N)n2)C[C@H]1c1ccccc1 ZINC000216341480 358938679 /nfs/dbraw/zinc/93/86/79/358938679.db2.gz KQWKBTQDTDSHFC-HNNXBMFYSA-N 1 2 296.374 1.793 50 0 CDAALO C[N@@H+]1Cc2cccn2C[C@H]1CNC(=O)NC1CCCC1 ZINC000257177798 359134844 /nfs/dbraw/zinc/13/48/44/359134844.db2.gz FHMQPZJITPWYSV-CQSZACIVSA-N 1 2 276.384 1.544 50 0 CDAALO C[N@H+]1Cc2cccn2C[C@H]1CNC(=O)NC1CCCC1 ZINC000257177798 359134848 /nfs/dbraw/zinc/13/48/48/359134848.db2.gz FHMQPZJITPWYSV-CQSZACIVSA-N 1 2 276.384 1.544 50 0 CDAALO C[N@H+](CC(N)=O)Cc1ccccc1OC(F)(F)F ZINC000012782166 359672253 /nfs/dbraw/zinc/67/22/53/359672253.db2.gz ZULGNBVQAGPGCB-UHFFFAOYSA-N 1 2 262.231 1.502 50 0 CDAALO C[N@@H+](CC(N)=O)Cc1ccccc1OC(F)(F)F ZINC000012782166 359672256 /nfs/dbraw/zinc/67/22/56/359672256.db2.gz ZULGNBVQAGPGCB-UHFFFAOYSA-N 1 2 262.231 1.502 50 0 CDAALO COC(=O)[C@@H]1CN(Cc2c(C)[nH+]c3ccccn32)CCO1 ZINC000089547712 360400301 /nfs/dbraw/zinc/40/03/01/360400301.db2.gz DULWIXMUGUPDFI-ZDUSSCGKSA-N 1 2 289.335 1.017 50 0 CDAALO Cc1c[nH]c(CN(C)C(=O)NCc2nc(C(C)C)no2)[nH+]1 ZINC000426403779 360665074 /nfs/dbraw/zinc/66/50/74/360665074.db2.gz UKCWDBGLMVEFED-UHFFFAOYSA-N 1 2 292.343 1.566 50 0 CDAALO C[C@H](C(=O)Nc1ccccn1)[NH+]1CCSCC1 ZINC000132870638 361288887 /nfs/dbraw/zinc/28/88/87/361288887.db2.gz HGCXKEKMDOLLBI-SNVBAGLBSA-N 1 2 251.355 1.457 50 0 CDAALO Cc1cnc2c(c1)NC(=O)CN2C(=O)CCc1c[nH+]cn1C ZINC000367349298 361342993 /nfs/dbraw/zinc/34/29/93/361342993.db2.gz NVDCLDAXZAYQDR-UHFFFAOYSA-N 1 2 299.334 1.041 50 0 CDAALO Cc1cc(N)nc(SCC(=O)N2C[C@@H](C)O[C@@H](C)C2)[nH+]1 ZINC000012590059 370721663 /nfs/dbraw/zinc/72/16/63/370721663.db2.gz SHMDDMJRITVOAN-AOOOYVTPSA-N 1 2 296.396 1.095 50 0 CDAALO CCCN1CC[N@H+](CCN2CCOC[C@H]2C)C(C)(C)C1=O ZINC000249528344 364813142 /nfs/dbraw/zinc/81/31/42/364813142.db2.gz JFBNTGQIWKRHIW-CQSZACIVSA-N 1 2 297.443 1.040 50 0 CDAALO CCCN1CC[N@@H+](CCN2CCOC[C@H]2C)C(C)(C)C1=O ZINC000249528344 364813150 /nfs/dbraw/zinc/81/31/50/364813150.db2.gz JFBNTGQIWKRHIW-CQSZACIVSA-N 1 2 297.443 1.040 50 0 CDAALO CCCN1CCN(CC[N@@H+]2CCOC[C@H]2C)C(C)(C)C1=O ZINC000249528344 364813157 /nfs/dbraw/zinc/81/31/57/364813157.db2.gz JFBNTGQIWKRHIW-CQSZACIVSA-N 1 2 297.443 1.040 50 0 CDAALO CCCN1CCN(CC[N@H+]2CCOC[C@H]2C)C(C)(C)C1=O ZINC000249528344 364813159 /nfs/dbraw/zinc/81/31/59/364813159.db2.gz JFBNTGQIWKRHIW-CQSZACIVSA-N 1 2 297.443 1.040 50 0 CDAALO O=C(NCCn1cc[nH+]c1)N1CCC[C@@H]1C1CCC1 ZINC000089884698 366953039 /nfs/dbraw/zinc/95/30/39/366953039.db2.gz BGXMLEGPTAYXGH-CYBMUJFWSA-N 1 2 262.357 1.857 50 0 CDAALO O=C(C1=NN(c2ccccc2)CC1=O)N1CCC[NH2+]CC1 ZINC000238161197 367273489 /nfs/dbraw/zinc/27/34/89/367273489.db2.gz KLCWNLHOFUSQKI-UHFFFAOYSA-N 1 2 286.335 1.013 50 0 CDAALO CCn1cc(C[N@@H+]2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)OC)cn1 ZINC000248820932 367540871 /nfs/dbraw/zinc/54/08/71/367540871.db2.gz JGMSPEBADWJYMD-IHRRRGAJSA-N 1 2 277.368 1.677 50 0 CDAALO CCn1cc(C[N@H+]2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)OC)cn1 ZINC000248820932 367540877 /nfs/dbraw/zinc/54/08/77/367540877.db2.gz JGMSPEBADWJYMD-IHRRRGAJSA-N 1 2 277.368 1.677 50 0 CDAALO O=C(N[C@@H]1CCc2[nH+]ccn2C1)c1cn2ccccc2n1 ZINC000097197846 284120065 /nfs/dbraw/zinc/12/00/65/284120065.db2.gz HTTCOLORXOHLOX-LLVKDONJSA-N 1 2 281.319 1.276 50 0 CDAALO CSc1ccc(C[N@@H+]2CCN(C)[C@H](CO)C2)cc1 ZINC000225324423 373040037 /nfs/dbraw/zinc/04/00/37/373040037.db2.gz ABZWPQAVQDFWJC-ZDUSSCGKSA-N 1 2 266.410 1.517 50 0 CDAALO CSc1ccc(C[N@H+]2CCN(C)[C@H](CO)C2)cc1 ZINC000225324423 373040043 /nfs/dbraw/zinc/04/00/43/373040043.db2.gz ABZWPQAVQDFWJC-ZDUSSCGKSA-N 1 2 266.410 1.517 50 0 CDAALO COC(=O)[C@@H]1C[C@@H](O)C[N@@H+]1Cc1coc2ccccc12 ZINC000093103075 374732702 /nfs/dbraw/zinc/73/27/02/374732702.db2.gz WWSQLLDUAXGZQA-YPMHNXCESA-N 1 2 275.304 1.541 50 0 CDAALO COC(=O)[C@@H]1C[C@@H](O)C[N@H+]1Cc1coc2ccccc12 ZINC000093103075 374732709 /nfs/dbraw/zinc/73/27/09/374732709.db2.gz WWSQLLDUAXGZQA-YPMHNXCESA-N 1 2 275.304 1.541 50 0 CDAALO C[C@@H](C[NH+]1CCOCC1)NC(=O)N1CCC[C@H]1C1CCC1 ZINC000095349182 374883961 /nfs/dbraw/zinc/88/39/61/374883961.db2.gz VWZHKRPPEFTBNT-ZFWWWQNUSA-N 1 2 295.427 1.681 50 0 CDAALO CC(C)(C)OC(=O)COC(=O)CCc1ccc(N)[nH+]c1 ZINC000095443994 374943979 /nfs/dbraw/zinc/94/39/79/374943979.db2.gz GZOFNTMMAKWYMF-UHFFFAOYSA-N 1 2 280.324 1.481 50 0 CDAALO O[C@@H](CN1CCn2cc[nH+]c2C1)c1cc(F)ccc1F ZINC000097201594 375155139 /nfs/dbraw/zinc/15/51/39/375155139.db2.gz DNNSCDMWTZKXNP-ZDUSSCGKSA-N 1 2 279.290 1.711 50 0 CDAALO O=C(Cc1ccc2c(c1)CCO2)N1CCc2[nH]c[nH+]c2C1 ZINC000627365533 375222511 /nfs/dbraw/zinc/22/25/11/375222511.db2.gz RDTHNBNSAYDXLZ-UHFFFAOYSA-N 1 2 283.331 1.472 50 0 CDAALO O=C(Cc1ccc2c(c1)CCO2)N1CCc2[nH+]c[nH]c2C1 ZINC000627365533 375222517 /nfs/dbraw/zinc/22/25/17/375222517.db2.gz RDTHNBNSAYDXLZ-UHFFFAOYSA-N 1 2 283.331 1.472 50 0 CDAALO COc1ccc(CNC(=O)C[N@H+]2C[C@@H](C)O[C@@H](C)C2)cc1 ZINC000012689403 375265275 /nfs/dbraw/zinc/26/52/75/375265275.db2.gz LUGBIQDTJYJOFE-BETUJISGSA-N 1 2 292.379 1.421 50 0 CDAALO COc1ccc(CNC(=O)C[N@@H+]2C[C@@H](C)O[C@@H](C)C2)cc1 ZINC000012689403 375265283 /nfs/dbraw/zinc/26/52/83/375265283.db2.gz LUGBIQDTJYJOFE-BETUJISGSA-N 1 2 292.379 1.421 50 0 CDAALO Cc1ccc(S(=O)(=O)NCCNc2cccc[nH+]2)s1 ZINC000268533881 132022726 /nfs/dbraw/zinc/02/27/26/132022726.db2.gz YEICZTAAOAHOLG-UHFFFAOYSA-N 1 2 297.405 1.842 50 0 CDAALO Cc1c[nH+]c(N2CCOC[C@@H]2C)nc1N1CCOC[C@@H]1C ZINC000089702271 135060214 /nfs/dbraw/zinc/06/02/14/135060214.db2.gz RYGXIYOFSHPSEM-STQMWFEESA-N 1 2 292.383 1.235 50 0 CDAALO O=C(c1ccc2sccc2c1)N1CC[NH+](CCO)CC1 ZINC000095414627 147113135 /nfs/dbraw/zinc/11/31/35/147113135.db2.gz KGLWJWVQNZXEAI-UHFFFAOYSA-N 1 2 290.388 1.651 50 0 CDAALO COc1cc(OC)cc(C(=O)NCCCn2cc[nH+]c2)c1 ZINC000004911150 170040363 /nfs/dbraw/zinc/04/03/63/170040363.db2.gz GSQLEAKXJONDKK-UHFFFAOYSA-N 1 2 289.335 1.720 50 0 CDAALO COC(=O)c1sccc1NC(=O)C[NH+]1CCCCC1 ZINC000008716977 170349356 /nfs/dbraw/zinc/34/93/56/170349356.db2.gz COKRERRLFKXPIC-UHFFFAOYSA-N 1 2 282.365 1.959 50 0 CDAALO CCOc1nn(CC)cc1C(=O)NCCCn1cc[nH+]c1 ZINC000008839853 170356956 /nfs/dbraw/zinc/35/69/56/170356956.db2.gz DSFYHRPVLUGNEC-UHFFFAOYSA-N 1 2 291.355 1.318 50 0 CDAALO COC(=O)CN1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000020220526 171081752 /nfs/dbraw/zinc/08/17/52/171081752.db2.gz HWZADQIMDWKBPH-UHFFFAOYSA-N 1 2 266.316 1.116 50 0 CDAALO CCOC(=O)[C@@H]([NH3+])CSC(=O)Cc1ccccc1 ZINC000020218991 171082254 /nfs/dbraw/zinc/08/22/54/171082254.db2.gz MGSZYWYCAVQCPX-NSHDSACASA-N 1 2 267.350 1.379 50 0 CDAALO C[NH+]1CCN(C(=O)C(F)(F)Oc2ccccc2)CC1 ZINC000020389071 171178389 /nfs/dbraw/zinc/17/83/89/171178389.db2.gz HJFCCHVCOMNTMD-UHFFFAOYSA-N 1 2 270.279 1.432 50 0 CDAALO C[C@H]1C[NH+](CCOc2cccc(C=O)c2)C[C@H](C)O1 ZINC000020653369 171268833 /nfs/dbraw/zinc/26/88/33/171268833.db2.gz QFOPVDKLMMOVFU-STQMWFEESA-N 1 2 263.337 1.987 50 0 CDAALO CC[NH+]1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1 ZINC000037040571 172910031 /nfs/dbraw/zinc/91/00/31/172910031.db2.gz UIYDTRSHMIUVRV-UHFFFAOYSA-N 1 2 282.409 1.630 50 0 CDAALO Cn1c(C(=O)NCCCn2cc[nH+]c2)cc2occc21 ZINC000040284460 174219258 /nfs/dbraw/zinc/21/92/58/174219258.db2.gz XEWNKFAFDOGEKH-UHFFFAOYSA-N 1 2 272.308 1.788 50 0 CDAALO CC(C)(C)OC(=O)NC1CC[NH+](C2COC2)CC1 ZINC000071792049 176263539 /nfs/dbraw/zinc/26/35/39/176263539.db2.gz RLKQLLBSIXYAQD-UHFFFAOYSA-N 1 2 256.346 1.374 50 0 CDAALO CC(=O)NCC[C@H]1CCCC[N@@H+]1Cc1noc(C)n1 ZINC000072149077 176326650 /nfs/dbraw/zinc/32/66/50/176326650.db2.gz IBTAFZATILDMMM-GFCCVEGCSA-N 1 2 266.345 1.259 50 0 CDAALO CC(=O)NCC[C@H]1CCCC[N@H+]1Cc1noc(C)n1 ZINC000072149077 176326652 /nfs/dbraw/zinc/32/66/52/176326652.db2.gz IBTAFZATILDMMM-GFCCVEGCSA-N 1 2 266.345 1.259 50 0 CDAALO CC(C)[C@@H](NC(=O)Cn1cc[nH+]c1)c1cccnc1 ZINC000218963093 262348280 /nfs/dbraw/zinc/34/82/80/262348280.db2.gz SLKRDJIGHDERRC-CQSZACIVSA-N 1 2 258.325 1.792 50 0 CDAALO CCCn1nc2c(c1C)[C@@H](c1[nH]cc[nH+]1)CC(=O)N2 ZINC000065489946 276059254 /nfs/dbraw/zinc/05/92/54/276059254.db2.gz OQMJXRLLTSAOSY-VIFPVBQESA-N 1 2 259.313 1.799 50 0 CDAALO C[NH+]1CCN(C(=O)c2c(F)c(F)c(F)c(F)c2F)CC1 ZINC000020220109 290029002 /nfs/dbraw/zinc/02/90/02/290029002.db2.gz GQIZQWHXAFCXAW-UHFFFAOYSA-N 1 2 294.223 1.770 50 0 CDAALO O=C(NCC[C@H]1CCOC1)C1(Cn2cc[nH+]c2)CC1 ZINC000534639353 328335172 /nfs/dbraw/zinc/33/51/72/328335172.db2.gz OZBHJHIGQBHANF-LBPRGKRZSA-N 1 2 263.341 1.206 50 0 CDAALO CC[C@@H](NC(=O)c1cc2ncccn2n1)c1[nH]cc(C)[nH+]1 ZINC000670433946 482967591 /nfs/dbraw/zinc/96/75/91/482967591.db2.gz IYQYUWIHSIEPNW-SNVBAGLBSA-N 1 2 284.323 1.642 50 0 CDAALO CCOC(=O)[C@@H](C)[N@@H+]1CCC[C@@H]1CC(=O)c1cnn(C)c1 ZINC000084791177 483327630 /nfs/dbraw/zinc/32/76/30/483327630.db2.gz JOEJEAVXPYKDIJ-DGCLKSJQSA-N 1 2 293.367 1.409 50 0 CDAALO CCOC(=O)[C@@H](C)[N@H+]1CCC[C@@H]1CC(=O)c1cnn(C)c1 ZINC000084791177 483327635 /nfs/dbraw/zinc/32/76/35/483327635.db2.gz JOEJEAVXPYKDIJ-DGCLKSJQSA-N 1 2 293.367 1.409 50 0 CDAALO Cc1nc(NC2CCOCC2)cc([C@@H]2CCOC2)[nH+]1 ZINC000426514594 534487455 /nfs/dbraw/zinc/48/74/55/534487455.db2.gz DXOMGKKQFHSBBQ-LLVKDONJSA-N 1 2 263.341 1.880 50 0 CDAALO C[N@@H+]1CCO[C@H](C(=O)N2CCCc3cc(F)ccc32)C1 ZINC000089385601 536440094 /nfs/dbraw/zinc/44/00/94/536440094.db2.gz BJUYXBZRBDXGCX-AWEZNQCLSA-N 1 2 278.327 1.436 50 0 CDAALO C[N@H+]1CCO[C@H](C(=O)N2CCCc3cc(F)ccc32)C1 ZINC000089385601 536440095 /nfs/dbraw/zinc/44/00/95/536440095.db2.gz BJUYXBZRBDXGCX-AWEZNQCLSA-N 1 2 278.327 1.436 50 0 CDAALO COc1cccc(NC(=O)N[C@H]2CCc3[nH+]ccn3C2)n1 ZINC000952995661 617304035 /nfs/dbraw/zinc/30/40/35/617304035.db2.gz UFFQYFHISUFYDM-JTQLQIEISA-N 1 2 287.323 1.423 50 0 CDAALO Cc1c[nH+]c(N2C[C@H]3CCCN3C(=O)[C@H]2C)nc1N(C)C ZINC001772702405 1159437442 /nfs/dbraw/zinc/43/74/42/1159437442.db2.gz RWOYVYLCSWXAPG-VXGBXAGGSA-N 1 2 289.383 1.051 50 0 CDAALO CN(CC[C@H](O)c1ccccc1)c1nnc(C[NH+](C)C)o1 ZINC001772710216 1159445229 /nfs/dbraw/zinc/44/52/29/1159445229.db2.gz MPKPNXONSMWHDT-ZDUSSCGKSA-N 1 2 290.367 1.691 50 0 CDAALO O[C@@H]1C[N@H+](Cc2c[nH]nc2-c2ccccc2)C[C@H]1F ZINC000952975182 818056261 /nfs/dbraw/zinc/05/62/61/818056261.db2.gz HSLCBYLBUDFAPI-CHWSQXEVSA-N 1 2 261.300 1.591 50 0 CDAALO O[C@@H]1C[N@@H+](Cc2c[nH]nc2-c2ccccc2)C[C@H]1F ZINC000952975182 818056273 /nfs/dbraw/zinc/05/62/73/818056273.db2.gz HSLCBYLBUDFAPI-CHWSQXEVSA-N 1 2 261.300 1.591 50 0 CDAALO C[N@H+](Cc1nc2ncc(Br)cn2n1)C1CCC1 ZINC000952881513 910448823 /nfs/dbraw/zinc/44/88/23/910448823.db2.gz OZEFVQSADBUZBZ-UHFFFAOYSA-N 1 2 296.172 1.871 50 0 CDAALO C[N@@H+](Cc1nc2ncc(Br)cn2n1)C1CCC1 ZINC000952881513 910448837 /nfs/dbraw/zinc/44/88/37/910448837.db2.gz OZEFVQSADBUZBZ-UHFFFAOYSA-N 1 2 296.172 1.871 50 0 CDAALO Cc1c[nH+]c([C@H](C)NC(=O)c2cnc3ccccn3c2=O)[nH]1 ZINC001506405989 975151656 /nfs/dbraw/zinc/15/16/56/975151656.db2.gz PDHPYCJROBMHCF-JTQLQIEISA-N 1 2 297.318 1.217 50 0 CDAALO Cc1cc(N)nc(SCC(=O)N2CCCC[C@@H]2C)[nH+]1 ZINC000007048599 230369973 /nfs/dbraw/zinc/36/99/73/230369973.db2.gz SDINIPLTNZCOTN-JTQLQIEISA-N 1 2 280.397 1.860 50 0 CDAALO Cc1nccc(NC(=O)[C@@H]2C[N@H+](C)CCO2)c1Cl ZINC000096500972 230384567 /nfs/dbraw/zinc/38/45/67/230384567.db2.gz LKPDVEVNGHNWEC-JTQLQIEISA-N 1 2 269.732 1.313 50 0 CDAALO Cc1nccc(NC(=O)[C@@H]2C[N@@H+](C)CCO2)c1Cl ZINC000096500972 230384568 /nfs/dbraw/zinc/38/45/68/230384568.db2.gz LKPDVEVNGHNWEC-JTQLQIEISA-N 1 2 269.732 1.313 50 0 CDAALO C[C@H]1C[N@H+](C)C[C@@H]1NS(=O)(=O)c1c(F)cccc1F ZINC000084714572 539086480 /nfs/dbraw/zinc/08/64/80/539086480.db2.gz ZITVYONMJSYEKH-KWQFWETISA-N 1 2 290.335 1.193 50 0 CDAALO C[C@H]1C[N@@H+](C)C[C@@H]1NS(=O)(=O)c1c(F)cccc1F ZINC000084714572 539086481 /nfs/dbraw/zinc/08/64/81/539086481.db2.gz ZITVYONMJSYEKH-KWQFWETISA-N 1 2 290.335 1.193 50 0 CDAALO CC[C@@H]1C[N@H+](Cc2cncnc2)C[C@]2(CCOC2)O1 ZINC000241132958 361751053 /nfs/dbraw/zinc/75/10/53/361751053.db2.gz JNORIILSHMWQTR-KGLIPLIRSA-N 1 2 263.341 1.247 50 0 CDAALO CC[C@@H]1C[N@@H+](Cc2cncnc2)C[C@]2(CCOC2)O1 ZINC000241132958 361751057 /nfs/dbraw/zinc/75/10/57/361751057.db2.gz JNORIILSHMWQTR-KGLIPLIRSA-N 1 2 263.341 1.247 50 0 CDAALO Cn1ccc2cc(C(=O)NCCc3c[nH+]c[nH]3)ccc21 ZINC000096115185 185101199 /nfs/dbraw/zinc/10/11/99/185101199.db2.gz JXHFCKWIVJGRQZ-UHFFFAOYSA-N 1 2 268.320 1.874 50 0 biogenic CDAALO Cn1ccc2cc(C(=O)NCCc3c[nH]c[nH+]3)ccc21 ZINC000096115185 185101200 /nfs/dbraw/zinc/10/12/00/185101200.db2.gz JXHFCKWIVJGRQZ-UHFFFAOYSA-N 1 2 268.320 1.874 50 0 biogenic CDAALO CCOc1ncccc1-c1n[nH]c2nc[nH+]c(N)c21 ZINC000096140505 185105454 /nfs/dbraw/zinc/10/54/54/185105454.db2.gz YFICSKVIAXJIDX-UHFFFAOYSA-N 1 2 256.269 1.396 50 0 CDAALO CCCCNc1cc(N(C)Cc2cnccn2)nc(N)[nH+]1 ZINC000252500436 361851154 /nfs/dbraw/zinc/85/11/54/361851154.db2.gz SVQZVPQFTKWCGF-UHFFFAOYSA-N 1 2 287.371 1.697 50 0 CDAALO CCCCNc1cc(N(C)Cc2cnccn2)[nH+]c(N)n1 ZINC000252500436 361851155 /nfs/dbraw/zinc/85/11/55/361851155.db2.gz SVQZVPQFTKWCGF-UHFFFAOYSA-N 1 2 287.371 1.697 50 0 CDAALO CCCn1nnnc1C[N@H+](C)[C@H]1CCC[C@H]1SC ZINC000245287344 342215770 /nfs/dbraw/zinc/21/57/70/342215770.db2.gz CASRBMQTADGPMM-WDEREUQCSA-N 1 2 269.418 1.799 50 0 CDAALO CCCn1nnnc1C[N@@H+](C)[C@H]1CCC[C@H]1SC ZINC000245287344 342215771 /nfs/dbraw/zinc/21/57/71/342215771.db2.gz CASRBMQTADGPMM-WDEREUQCSA-N 1 2 269.418 1.799 50 0 CDAALO Cc1[nH+]c2ccccc2n1[C@@H]1CCN(S(C)(=O)=O)C1 ZINC000585149299 342225662 /nfs/dbraw/zinc/22/56/62/342225662.db2.gz HHOWEVICYSTRSK-LLVKDONJSA-N 1 2 279.365 1.551 50 0 CDAALO O=S(=O)(C1CCCCC1)N1CC[C@@H](c2[nH]cc[nH+]2)C1 ZINC000404386392 349772755 /nfs/dbraw/zinc/77/27/55/349772755.db2.gz NCKVLGHWHCQGBJ-LLVKDONJSA-N 1 2 283.397 1.862 50 0 CDAALO CC(C)OCCC(=O)NC[C@@H](C)[N@@H+]1CCOC[C@H]1C ZINC000252476834 342381139 /nfs/dbraw/zinc/38/11/39/342381139.db2.gz CGFNSQMRRMCSSP-CHWSQXEVSA-N 1 2 272.389 1.027 50 0 CDAALO CC(C)OCCC(=O)NC[C@@H](C)[N@H+]1CCOC[C@H]1C ZINC000252476834 342381140 /nfs/dbraw/zinc/38/11/40/342381140.db2.gz CGFNSQMRRMCSSP-CHWSQXEVSA-N 1 2 272.389 1.027 50 0 CDAALO CCc1nc(C)c(CNC(=O)C[N@@H+]2CCC[C@@H](O)C2)s1 ZINC000223073449 529723778 /nfs/dbraw/zinc/72/37/78/529723778.db2.gz LJASDNSUVYIDIM-LLVKDONJSA-N 1 2 297.424 1.087 50 0 CDAALO CCc1nc(C)c(CNC(=O)C[N@H+]2CCC[C@@H](O)C2)s1 ZINC000223073449 529723780 /nfs/dbraw/zinc/72/37/80/529723780.db2.gz LJASDNSUVYIDIM-LLVKDONJSA-N 1 2 297.424 1.087 50 0 CDAALO O=S(=O)(C1CC1)N1CCC(Nc2cccc[nH+]2)CC1 ZINC000084935459 362276875 /nfs/dbraw/zinc/27/68/75/362276875.db2.gz NAGVAQKTOLKHGW-UHFFFAOYSA-N 1 2 281.381 1.450 50 0 CDAALO C[C@@H](c1nnnn1C)[NH+]1CCC(O)(c2ccccc2)CC1 ZINC000189982191 362343774 /nfs/dbraw/zinc/34/37/74/362343774.db2.gz RKGRIGAREFZCON-LBPRGKRZSA-N 1 2 287.367 1.255 50 0 CDAALO C[C@@H](c1nnnn1C1CC1)N1CCC(n2cc[nH+]c2)CC1 ZINC000192061879 362611365 /nfs/dbraw/zinc/61/13/65/362611365.db2.gz YJLYZAYACUXXSQ-NSHDSACASA-N 1 2 287.371 1.603 50 0 CDAALO O=C(NCCNc1cc(-n2cccc2)nc[nH+]1)C1CCCC1 ZINC000085472096 179077146 /nfs/dbraw/zinc/07/71/46/179077146.db2.gz ZZCGMCJXQISKLS-UHFFFAOYSA-N 1 2 299.378 1.986 50 0 CDAALO COCCn1c[nH+]cc1CNC(=O)c1[nH]nc2ccccc21 ZINC000584889280 349348183 /nfs/dbraw/zinc/34/81/83/349348183.db2.gz MVZPGAQKXBFQJC-UHFFFAOYSA-N 1 2 299.334 1.336 50 0 CDAALO CCCc1ncncc1C(=O)N[C@@H](CC)Cn1cc[nH+]c1 ZINC000584899575 349361587 /nfs/dbraw/zinc/36/15/87/349361587.db2.gz XIFYZQRYEVRGQZ-LBPRGKRZSA-N 1 2 287.367 1.834 50 0 CDAALO C[C@@H]1CN(C(=O)C[N@H+](C)Cc2cccnc2)CC[C@]1(C)O ZINC000091425898 180151959 /nfs/dbraw/zinc/15/19/59/180151959.db2.gz OACDZOZFLFRVKK-CJNGLKHVSA-N 1 2 291.395 1.133 50 0 CDAALO C[C@@H]1CN(C(=O)C[N@@H+](C)Cc2cccnc2)CC[C@]1(C)O ZINC000091425898 180151960 /nfs/dbraw/zinc/15/19/60/180151960.db2.gz OACDZOZFLFRVKK-CJNGLKHVSA-N 1 2 291.395 1.133 50 0 CDAALO C[NH2+][C@]1(c2c(C)nn(C)c2Cl)CCCCC1=O ZINC000096027604 351475467 /nfs/dbraw/zinc/47/54/67/351475467.db2.gz QHRBVXHGXFGVCH-GFCCVEGCSA-N 1 2 255.749 1.940 50 0 CDAALO Cc1nc(C[NH2+][C@H](C)C2(N3CCOCC3)CCCC2)no1 ZINC000125959252 351532728 /nfs/dbraw/zinc/53/27/28/351532728.db2.gz CYYTUXAMOQDMOJ-GFCCVEGCSA-N 1 2 294.399 1.501 50 0 CDAALO C[NH+]1CCN(C(=O)[C@@H]2SCCc3sccc32)CC1 ZINC000098013850 282913721 /nfs/dbraw/zinc/91/37/21/282913721.db2.gz QFQKLMNICQFGNM-GFCCVEGCSA-N 1 2 282.434 1.853 50 0 CDAALO Cc1cncc(C(=O)N2CCN(C)[C@@H](c3[nH+]ccn3C)C2)c1 ZINC000276850063 366183834 /nfs/dbraw/zinc/18/38/34/366183834.db2.gz ZKVMVDBWFOZQJY-CQSZACIVSA-N 1 2 299.378 1.252 50 0 CDAALO O=c1ccnc(SCc2cn3ccccc3[nH+]2)[nH]1 ZINC000015379350 356414800 /nfs/dbraw/zinc/41/48/00/356414800.db2.gz MFRIQDFKKLYZMO-UHFFFAOYSA-N 1 2 258.306 1.710 50 0 CDAALO CCS(=O)(=O)N1CC[NH+](Cc2ccccc2C)CC1 ZINC000019520370 356489123 /nfs/dbraw/zinc/48/91/23/356489123.db2.gz GWGCHYYNEVMUCZ-UHFFFAOYSA-N 1 2 282.409 1.462 50 0 CDAALO CCS(=O)(=O)N1CC[NH+](Cc2cccc(C)c2)CC1 ZINC000019520363 356489903 /nfs/dbraw/zinc/48/99/03/356489903.db2.gz RYKKYYJCMRKVGK-UHFFFAOYSA-N 1 2 282.409 1.462 50 0 CDAALO COc1cccc(C(=O)OCC[NH+]2CCOCC2)c1 ZINC000019564846 356492455 /nfs/dbraw/zinc/49/24/55/356492455.db2.gz 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Cc1c[nH+]c(C2CN(C(=O)c3ccnn3C)C2)n1CC1CC1 ZINC000409420988 360229907 /nfs/dbraw/zinc/22/99/07/360229907.db2.gz RUGLCSVIEXMGHB-UHFFFAOYSA-N 1 2 299.378 1.575 50 0 CDAALO CCCN(Cc1[nH+]ccn1C)C(=O)N[C@H](C)COC ZINC000426716877 360699103 /nfs/dbraw/zinc/69/91/03/360699103.db2.gz MFZDKHUSENNTCN-LLVKDONJSA-N 1 2 268.361 1.377 50 0 CDAALO CC(C)n1nccc1-c1cc(N2CCOCC2)nc(N)[nH+]1 ZINC000426668942 361449740 /nfs/dbraw/zinc/44/97/40/361449740.db2.gz DRHFMJDFSOVKSF-UHFFFAOYSA-N 1 2 288.355 1.170 50 0 CDAALO COC(=O)[C@@H]([NH2+]C1CC(c2ccccc2)C1)[C@H](C)O ZINC000191966169 189609720 /nfs/dbraw/zinc/60/97/20/189609720.db2.gz WQJPFTCFDVCQMK-RSUZKEPVSA-N 1 2 263.337 1.445 50 0 CDAALO CC(C)n1cc[nH+]c1CNC(=O)c1ccc(N)nc1 ZINC000220658095 189723589 /nfs/dbraw/zinc/72/35/89/189723589.db2.gz FQLZMFMUAAJZKH-UHFFFAOYSA-N 1 2 259.313 1.371 50 0 CDAALO C[NH+]1CCN(C(=O)c2cc(-c3ccccc3)on2)CC1 ZINC000053253046 365293867 /nfs/dbraw/zinc/29/38/67/365293867.db2.gz JBBRWJDHUDHKOJ-UHFFFAOYSA-N 1 2 271.320 1.729 50 0 CDAALO CC[C@H](C)[C@@H]1NC(=O)N(CCCn2cc[nH+]c2)C1=O ZINC000003985050 367727204 /nfs/dbraw/zinc/72/72/04/367727204.db2.gz FXRFKBNNPUZGPD-QWRGUYRKSA-N 1 2 264.329 1.240 50 0 biogenic CDAALO O=C(NCCOCCn1cc[nH+]c1)c1ccccc1Cl ZINC000575618493 371899541 /nfs/dbraw/zinc/89/95/41/371899541.db2.gz ASHPCBOEUVKCKA-UHFFFAOYSA-N 1 2 293.754 1.983 50 0 CDAALO Cc1ccc(O)c(C[N@@H+](C)CC(C)(C)S(C)(=O)=O)n1 ZINC000093772501 374784409 /nfs/dbraw/zinc/78/44/09/374784409.db2.gz FSXFKDNMXHCQDU-UHFFFAOYSA-N 1 2 286.397 1.351 50 0 CDAALO Cc1ccc(O)c(C[N@H+](C)CC(C)(C)S(C)(=O)=O)n1 ZINC000093772501 374784414 /nfs/dbraw/zinc/78/44/14/374784414.db2.gz FSXFKDNMXHCQDU-UHFFFAOYSA-N 1 2 286.397 1.351 50 0 CDAALO CCCNC(=O)[C@@H](C)N1CCc2c([nH+]cn2C2CC2)C1 ZINC000095373404 374892024 /nfs/dbraw/zinc/89/20/24/374892024.db2.gz YJRGNDSYRMXREU-LLVKDONJSA-N 1 2 276.384 1.491 50 0 CDAALO CC[N@H+](CCS(C)(=O)=O)[C@H](C)c1ccccn1 ZINC000095435396 374935493 /nfs/dbraw/zinc/93/54/93/374935493.db2.gz OJTLDAJATMYFNP-LLVKDONJSA-N 1 2 256.371 1.509 50 0 CDAALO CC[N@@H+](CCS(C)(=O)=O)[C@H](C)c1ccccn1 ZINC000095435396 374935501 /nfs/dbraw/zinc/93/55/01/374935501.db2.gz OJTLDAJATMYFNP-LLVKDONJSA-N 1 2 256.371 1.509 50 0 CDAALO CN(C)c1ccc(CNC(=O)c2cccc(F)n2)c[nH+]1 ZINC000095436652 374937548 /nfs/dbraw/zinc/93/75/48/374937548.db2.gz BCFBWRKRHKSKOU-UHFFFAOYSA-N 1 2 274.299 1.612 50 0 CDAALO O=C(Cc1ccc2c(c1)CCO2)N[C@H]1CCc2[nH+]ccn2C1 ZINC000097197657 375153430 /nfs/dbraw/zinc/15/34/30/375153430.db2.gz RUMPAQYGBZWQRT-AWEZNQCLSA-N 1 2 297.358 1.492 50 0 CDAALO CC(=O)c1c[nH]c(C(=O)NCCc2cn3ccccc3[nH+]2)c1 ZINC000012668700 375124553 /nfs/dbraw/zinc/12/45/53/375124553.db2.gz SVXUVOLMYCAVDE-UHFFFAOYSA-N 1 2 296.330 1.838 50 0 CDAALO Cc1nn(C)c(C)c1CCC(=O)NCCc1[nH]cc[nH+]1 ZINC000134493356 375826024 /nfs/dbraw/zinc/82/60/24/375826024.db2.gz ZCLKBUMSABOOSB-UHFFFAOYSA-N 1 2 275.356 1.052 50 0 CDAALO NC(=O)c1ncc(C(F)(F)F)cc1-n1cc[nH+]c1 ZINC000261494743 190039789 /nfs/dbraw/zinc/03/97/89/190039789.db2.gz BRPDRUSCYOZPGP-UHFFFAOYSA-N 1 2 256.187 1.385 50 0 CDAALO CC(C)CNC(=O)[C@H](C)[NH+]1CCN(c2ccccc2)CC1 ZINC000008119335 376265309 /nfs/dbraw/zinc/26/53/09/376265309.db2.gz BWGQEIGKKGXYJQ-HNNXBMFYSA-N 1 2 289.423 1.969 50 0 CDAALO C[C@@](O)(CNC(=O)NCCn1cc[nH+]c1)C1CCCCC1 ZINC000190492621 377609405 /nfs/dbraw/zinc/60/94/05/377609405.db2.gz PYAABQMLXIHSHE-OAHLLOKOSA-N 1 2 294.399 1.514 50 0 CDAALO CC[C@@H]1C(=O)NCC[N@H+]1C[C@H](O)c1cccc(F)c1 ZINC000096414895 390512151 /nfs/dbraw/zinc/51/21/51/390512151.db2.gz JCHGQFHYMKJSJP-OLZOCXBDSA-N 1 2 266.316 1.070 50 0 CDAALO CC[C@@H]1C(=O)NCC[N@@H+]1C[C@H](O)c1cccc(F)c1 ZINC000096414895 390512152 /nfs/dbraw/zinc/51/21/52/390512152.db2.gz JCHGQFHYMKJSJP-OLZOCXBDSA-N 1 2 266.316 1.070 50 0 CDAALO O=C(C1CC1)N1CC[NH+](Cc2ccsc2)CC1 ZINC000032774198 390557811 /nfs/dbraw/zinc/55/78/11/390557811.db2.gz GXXZIYWKMSQKNY-UHFFFAOYSA-N 1 2 250.367 1.802 50 0 CDAALO O=C(CCc1cccnc1)N1CCC[C@@H]1Cn1cc[nH+]c1 ZINC000531172679 391961088 /nfs/dbraw/zinc/96/10/88/391961088.db2.gz QGFLIABOLFEJRA-OAHLLOKOSA-N 1 2 284.363 1.902 50 0 CDAALO COC(=O)CCC[NH+]1CCN(C(=O)CC2CCCC2)CC1 ZINC000096407708 393182034 /nfs/dbraw/zinc/18/20/34/393182034.db2.gz FREHVEKANHTZPI-UHFFFAOYSA-N 1 2 296.411 1.664 50 0 CDAALO COc1c2c(c(NC(C)=O)c3c1C[N@H+](C)CC3)OCO2 ZINC000000553264 286188215 /nfs/dbraw/zinc/18/82/15/286188215.db2.gz GJHYCXNPWNPEFF-UHFFFAOYSA-N 1 2 278.308 1.370 50 0 CDAALO COc1c2c(c(NC(C)=O)c3c1C[N@@H+](C)CC3)OCO2 ZINC000000553264 286188217 /nfs/dbraw/zinc/18/82/17/286188217.db2.gz GJHYCXNPWNPEFF-UHFFFAOYSA-N 1 2 278.308 1.370 50 0 CDAALO COc1ccc(N2C(=[NH2+])S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000033569495 286323468 /nfs/dbraw/zinc/32/34/68/286323468.db2.gz STBFNDCPFSLQQU-GHMZBOCLSA-N 1 2 298.389 1.349 50 0 CDAALO C[C@@H]([NH2+][C@@H](C)c1nc(N)nc(N(C)C)n1)c1ccccc1 ZINC000008734851 170352056 /nfs/dbraw/zinc/35/20/56/170352056.db2.gz OMYSOEICPOMVJJ-MNOVXSKESA-N 1 2 286.383 1.932 50 0 CDAALO CCOc1ccc(C(=O)O[C@H](C)C[NH+]2CCOCC2)cc1 ZINC000019939430 170933900 /nfs/dbraw/zinc/93/39/00/170933900.db2.gz RXGOPUFGXWGJTO-CYBMUJFWSA-N 1 2 293.363 1.963 50 0 CDAALO CN(C)c1[nH+]cccc1CNC(=O)c1cccc2c[nH]nc21 ZINC000032690047 171744936 /nfs/dbraw/zinc/74/49/36/171744936.db2.gz MCXDAJURWCUFBY-UHFFFAOYSA-N 1 2 295.346 1.954 50 0 CDAALO CC[NH+]1CCN(c2nc(C)c3c(n2)C[C@@H](C)CC3=O)CC1 ZINC000002440124 276388649 /nfs/dbraw/zinc/38/86/49/276388649.db2.gz XGNJYJCJEFIRJQ-LLVKDONJSA-N 1 2 288.395 1.692 50 0 CDAALO CC(C)c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1 ZINC000035448538 278042749 /nfs/dbraw/zinc/04/27/49/278042749.db2.gz FBIDKFDICAPAHF-UHFFFAOYSA-N 1 2 282.409 1.746 50 0 CDAALO CC[C@]1(O)CCCN(c2[nH+]cnc3c2c(C)nn3C)C1 ZINC000072474650 281352127 /nfs/dbraw/zinc/35/21/27/281352127.db2.gz PRYFKVXMSCPRPL-AWEZNQCLSA-N 1 2 275.356 1.413 50 0 CDAALO C[C@@H]1COCC[N@@H+]1CC(=O)N1CCc2sccc2C1 ZINC000046775554 288341551 /nfs/dbraw/zinc/34/15/51/288341551.db2.gz MTZOXPROKUBYFD-LLVKDONJSA-N 1 2 280.393 1.354 50 0 CDAALO C[C@@H]1COCC[N@H+]1CC(=O)N1CCc2sccc2C1 ZINC000046775554 288341553 /nfs/dbraw/zinc/34/15/53/288341553.db2.gz MTZOXPROKUBYFD-LLVKDONJSA-N 1 2 280.393 1.354 50 0 CDAALO Cc1[nH+]c2n(c1C)CCN(c1nc(C)nc3c1cnn3C)C2 ZINC000097201668 293496649 /nfs/dbraw/zinc/49/66/49/293496649.db2.gz UBHKSAGKDREHKW-UHFFFAOYSA-N 1 2 297.366 1.505 50 0 CDAALO Cc1cc(N)nc(SCC(=O)N2CCCCCC2)[nH+]1 ZINC000007047855 328955042 /nfs/dbraw/zinc/95/50/42/328955042.db2.gz HREXZJDFYRJJON-UHFFFAOYSA-N 1 2 280.397 1.862 50 0 CDAALO Cc1[nH][nH]c(=O)c1CC(=O)N[C@@H](c1[nH+]ccn1C)C(C)C ZINC000534644082 328329703 /nfs/dbraw/zinc/32/97/03/328329703.db2.gz FOXIHAAQNNKVIM-GFCCVEGCSA-N 1 2 291.355 1.213 50 0 CDAALO Cc1noc([C@@H](C)NC(=O)Cc2ccc3[nH]c(C)[nH+]c3c2)n1 ZINC000534648691 328343508 /nfs/dbraw/zinc/34/35/08/328343508.db2.gz LAEKYRFHUFDWCF-MRVPVSSYSA-N 1 2 299.334 1.983 50 0 CDAALO Cc1noc([C@@H](C)NC(=O)Cc2ccc3[nH+]c(C)[nH]c3c2)n1 ZINC000534648691 328343509 /nfs/dbraw/zinc/34/35/09/328343509.db2.gz LAEKYRFHUFDWCF-MRVPVSSYSA-N 1 2 299.334 1.983 50 0 CDAALO CC(C)n1cc[nH+]c1CNC(=O)C[C@@H]1CCOC1 ZINC000534658736 328341326 /nfs/dbraw/zinc/34/13/26/328341326.db2.gz QMFXMNVMPZFFRR-NSHDSACASA-N 1 2 251.330 1.507 50 0 CDAALO CCCn1cc[nH+]c1CNC(=O)CCCc1cn[nH]c1 ZINC000534663341 328351216 /nfs/dbraw/zinc/35/12/16/328351216.db2.gz YZMYPNKPWATBFQ-UHFFFAOYSA-N 1 2 275.356 1.655 50 0 CDAALO Cc1cccc([C@@H]2CC(=O)Nc3[nH+]c(N)nc(N)c32)c1 ZINC000670416037 482927720 /nfs/dbraw/zinc/92/77/20/482927720.db2.gz ANLLCPNXXWTRIK-VIFPVBQESA-N 1 2 269.308 1.424 50 0 CDAALO Cc1[nH+]c2cc(CNC(=O)[C@@H]3CCOC3)ccc2n1C ZINC000670440151 482985382 /nfs/dbraw/zinc/98/53/82/482985382.db2.gz QHMJGHILEXIFDN-GFCCVEGCSA-N 1 2 273.336 1.534 50 0 CDAALO COCCc1nc(C[NH+](C)C)n(Cc2ccccc2C)n1 ZINC000670452238 483020899 /nfs/dbraw/zinc/02/08/99/483020899.db2.gz CYKURLBEOAGHDB-UHFFFAOYSA-N 1 2 288.395 1.885 50 0 CDAALO CCCCc1[nH]c(CN2CCCNC(=O)C2)c[nH+]1 ZINC000670461379 483044976 /nfs/dbraw/zinc/04/49/76/483044976.db2.gz IYXGZGKCYCMHBC-UHFFFAOYSA-N 1 2 250.346 1.074 50 0 CDAALO CCCCc1[nH]cc(CN2CCCNC(=O)C2)[nH+]1 ZINC000670461379 483044977 /nfs/dbraw/zinc/04/49/77/483044977.db2.gz IYXGZGKCYCMHBC-UHFFFAOYSA-N 1 2 250.346 1.074 50 0 CDAALO Cn1nc(C2CCCC2)cc1NC(=O)[C@H]1C[N@H+](C)CCO1 ZINC000097082044 567904173 /nfs/dbraw/zinc/90/41/73/567904173.db2.gz SAGIWIPCNCMXSZ-CYBMUJFWSA-N 1 2 292.383 1.347 50 0 CDAALO Cn1nc(C2CCCC2)cc1NC(=O)[C@H]1C[N@@H+](C)CCO1 ZINC000097082044 567904174 /nfs/dbraw/zinc/90/41/74/567904174.db2.gz SAGIWIPCNCMXSZ-CYBMUJFWSA-N 1 2 292.383 1.347 50 0 CDAALO CCc1ccnc(C(=O)NCc2coc(C[NH+](C)C)n2)c1 ZINC000952995619 615693020 /nfs/dbraw/zinc/69/30/20/615693020.db2.gz RSGUINSKKLLMGT-UHFFFAOYSA-N 1 2 288.351 1.624 50 0 CDAALO [NH3+]Cc1nc(C(=O)Nc2ccc3scnc3c2)co1 ZINC000952980624 825941495 /nfs/dbraw/zinc/94/14/95/825941495.db2.gz AGTNWGMSGKHGPN-UHFFFAOYSA-N 1 2 274.305 1.995 50 0 CDAALO Cc1nc2ccc(C)cn2c1C(=O)N1CCn2c[nH+]cc2C1 ZINC000426489372 827888190 /nfs/dbraw/zinc/88/81/90/827888190.db2.gz MTLYMFJVZIASDQ-UHFFFAOYSA-N 1 2 295.346 1.804 50 0 CDAALO O[C@@H]1C[N@H+](Cc2ccc3cc(F)ccc3n2)C[C@H]1F ZINC000952863109 910416448 /nfs/dbraw/zinc/41/64/48/910416448.db2.gz BMRKJXPNBHLCFQ-TZMCWYRMSA-N 1 2 264.275 1.889 50 0 CDAALO O[C@@H]1C[N@@H+](Cc2ccc3cc(F)ccc3n2)C[C@H]1F ZINC000952863109 910416452 /nfs/dbraw/zinc/41/64/52/910416452.db2.gz BMRKJXPNBHLCFQ-TZMCWYRMSA-N 1 2 264.275 1.889 50 0 CDAALO C[C@@H]1C[N@H+](Cc2ccccn2)CCN1C(=O)Cc1cc[nH]n1 ZINC000585083107 930860953 /nfs/dbraw/zinc/86/09/53/930860953.db2.gz WKMVWMUJERTYCO-CYBMUJFWSA-N 1 2 299.378 1.080 50 0 CDAALO C[C@@H]1C[N@@H+](Cc2ccccn2)CCN1C(=O)Cc1cc[nH]n1 ZINC000585083107 930860963 /nfs/dbraw/zinc/86/09/63/930860963.db2.gz WKMVWMUJERTYCO-CYBMUJFWSA-N 1 2 299.378 1.080 50 0 CDAALO Cc1c[nH+]c(N2CCC[C@H](O)CC2)nc1N(C)C ZINC001506405805 975151338 /nfs/dbraw/zinc/15/13/38/975151338.db2.gz LPPOZAWPFPEFFK-NSHDSACASA-N 1 2 250.346 1.202 50 0 CDAALO Cc1c[nH+]c(N2CC[C@@H](C(C)(C)O)C2)nc1N(C)C ZINC001506417692 975157313 /nfs/dbraw/zinc/15/73/13/975157313.db2.gz OHPSKJZQSYMVRR-LLVKDONJSA-N 1 2 264.373 1.448 50 0 CDAALO CCCC[N@H+](CC(N)=O)CC(=O)Nc1cccc(CC)c1 ZINC000048047862 342002871 /nfs/dbraw/zinc/00/28/71/342002871.db2.gz KPDLINGQQOOJKV-UHFFFAOYSA-N 1 2 291.395 1.775 50 0 CDAALO CCCC[N@@H+](CC(N)=O)CC(=O)Nc1cccc(CC)c1 ZINC000048047862 342002872 /nfs/dbraw/zinc/00/28/72/342002872.db2.gz KPDLINGQQOOJKV-UHFFFAOYSA-N 1 2 291.395 1.775 50 0 CDAALO CNS(=O)(=O)c1ccc(NCCn2cc[nH+]c2)c(F)c1 ZINC000095939846 185034769 /nfs/dbraw/zinc/03/47/69/185034769.db2.gz AAWFANMIRNOZNF-UHFFFAOYSA-N 1 2 298.343 1.042 50 0 CDAALO Cc1noc([C@@H](C)OC(=O)c2ccnc(-n3cc[nH+]c3)c2)n1 ZINC000095942873 185037344 /nfs/dbraw/zinc/03/73/44/185037344.db2.gz IRTFYAJPIGDJST-SECBINFHSA-N 1 2 299.290 1.877 50 0 CDAALO Cc1[nH]c2nc[nH+]c(NC(=O)[C@H]3OCC[C@@H]3C)c2c1C ZINC000096008837 185064269 /nfs/dbraw/zinc/06/42/69/185064269.db2.gz UQXWLFLBHPOCFZ-CPCISQLKSA-N 1 2 274.324 1.938 50 0 CDAALO CN(C)c1cc[nH+]c(NC(=O)c2cncc(O)c2)c1 ZINC000096011212 185065042 /nfs/dbraw/zinc/06/50/42/185065042.db2.gz GTQODLRJFFQVAL-UHFFFAOYSA-N 1 2 258.281 1.501 50 0 CDAALO CN(C)c1nc(N(C)C)c(NC(=O)C2CCCC2)c[nH+]1 ZINC000096098748 185097153 /nfs/dbraw/zinc/09/71/53/185097153.db2.gz UDFZFCZMJVBQSE-UHFFFAOYSA-N 1 2 277.372 1.737 50 0 CDAALO Cn1ccnc1[C@H](NC(=O)CCCn1cc[nH+]c1)C1CC1 ZINC000244787982 361863622 /nfs/dbraw/zinc/86/36/22/361863622.db2.gz QHGYWTWEMCKRJP-CQSZACIVSA-N 1 2 287.367 1.664 50 0 CDAALO Cc1cn2c([nH+]1)CC[C@H](NC(=O)[C@H]1C[C@H]1c1cnn(C)c1)C2 ZINC000248130478 342261889 /nfs/dbraw/zinc/26/18/89/342261889.db2.gz MZVRCPCXFHHSFH-IHRRRGAJSA-N 1 2 299.378 1.160 50 0 CDAALO Cc1cc2[nH+]cn(CC(=O)N3CCO[C@H](C)C3)c2cc1C ZINC000025816491 539133685 /nfs/dbraw/zinc/13/36/85/539133685.db2.gz GURPXYROIBADME-CYBMUJFWSA-N 1 2 287.363 1.900 50 0 CDAALO CC(C)NC(=O)N1CC[NH+](C[C@@H](O)c2ccco2)CC1 ZINC000085466864 179072551 /nfs/dbraw/zinc/07/25/51/179072551.db2.gz NQISOHSBOAFYKD-GFCCVEGCSA-N 1 2 281.356 1.049 50 0 CDAALO Fc1cccc(F)c1CNC[C@@H]1C[N@@H+](C2CC2)CCO1 ZINC000106380802 186111607 /nfs/dbraw/zinc/11/16/07/186111607.db2.gz PAZWMWRSNGDJJK-GFCCVEGCSA-N 1 2 282.334 1.918 50 0 CDAALO Fc1cccc(F)c1CNC[C@@H]1C[N@H+](C2CC2)CCO1 ZINC000106380802 186111609 /nfs/dbraw/zinc/11/16/09/186111609.db2.gz PAZWMWRSNGDJJK-GFCCVEGCSA-N 1 2 282.334 1.918 50 0 CDAALO Cc1cccc2[nH+]c(CNC(=O)c3cn[nH]c3)cn21 ZINC000109307296 186247224 /nfs/dbraw/zinc/24/72/24/186247224.db2.gz CZCCEMOMKLYRPQ-UHFFFAOYSA-N 1 2 255.281 1.296 50 0 CDAALO CC[NH+]1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000036079447 356214248 /nfs/dbraw/zinc/21/42/48/356214248.db2.gz LYZGXIATNBYEOY-UHFFFAOYSA-N 1 2 260.384 1.074 50 0 CDAALO C[C@H](CNC(=O)[C@@]1(C)CC1(Cl)Cl)[NH+]1CCOCC1 ZINC000032817368 356379931 /nfs/dbraw/zinc/37/99/31/356379931.db2.gz ROXJJFQFSOFHPH-MWLCHTKSSA-N 1 2 295.210 1.407 50 0 CDAALO Cc1cnc(C(=O)NC[C@H](C)[NH+]2C[C@@H](C)O[C@H](C)C2)cn1 ZINC000032828434 356383213 /nfs/dbraw/zinc/38/32/13/356383213.db2.gz ALAJWRUSURRLSN-YNEHKIRRSA-N 1 2 292.383 1.013 50 0 CDAALO CC(C)NC(=O)NC(=O)C[N@@H+]1CCC[C@H](C(F)(F)F)C1 ZINC000016377682 356438195 /nfs/dbraw/zinc/43/81/95/356438195.db2.gz BLIXQPGYSWKFRF-VIFPVBQESA-N 1 2 295.305 1.495 50 0 CDAALO CC(C)NC(=O)NC(=O)C[N@H+]1CCC[C@H](C(F)(F)F)C1 ZINC000016377682 356438197 /nfs/dbraw/zinc/43/81/97/356438197.db2.gz BLIXQPGYSWKFRF-VIFPVBQESA-N 1 2 295.305 1.495 50 0 CDAALO COc1cc(OC)cc(C(=O)N[C@@H](C)Cn2cc[nH+]c2)c1 ZINC000032923960 356448327 /nfs/dbraw/zinc/44/83/27/356448327.db2.gz FSXFGCPSXWDBJR-NSHDSACASA-N 1 2 289.335 1.719 50 0 CDAALO Cn1c2ccccc2n(C[C@@H](O)COc2ccccc2)c1=[NH2+] ZINC000019289891 356479737 /nfs/dbraw/zinc/47/97/37/356479737.db2.gz VEDNAASDVOTMIR-CYBMUJFWSA-N 1 2 297.358 1.899 50 0 CDAALO O=C1C[C@@H]([NH+]2CCSCC2)C(=O)N1c1ccc(F)cc1 ZINC000018107315 356467224 /nfs/dbraw/zinc/46/72/24/356467224.db2.gz LLMKTDQDFYIJMW-GFCCVEGCSA-N 1 2 294.351 1.506 50 0 CDAALO O=C(c1ccco1)N1CCN(c2cccc[nH+]2)CC1 ZINC000018107576 356467604 /nfs/dbraw/zinc/46/76/04/356467604.db2.gz VBQNUACMZREIDZ-UHFFFAOYSA-N 1 2 257.293 1.637 50 0 biogenic,in-vitro CDAALO C[C@H](C[NH+]1CCOCC1)OC(=O)/C=C/c1ccco1 ZINC000020064944 356523696 /nfs/dbraw/zinc/52/36/96/356523696.db2.gz DPTCNVNTJCTOJC-ZYOFXKKJSA-N 1 2 265.309 1.557 50 0 CDAALO Cc1noc(C)c1C[N@H+](C)CC(=O)NC(C)(C)C ZINC000026883720 356700458 /nfs/dbraw/zinc/70/04/58/356700458.db2.gz DRGOQPXSYNTAPJ-UHFFFAOYSA-N 1 2 253.346 1.638 50 0 CDAALO Cc1noc(C)c1C[N@@H+](C)CC(=O)NC(C)(C)C ZINC000026883720 356700460 /nfs/dbraw/zinc/70/04/60/356700460.db2.gz DRGOQPXSYNTAPJ-UHFFFAOYSA-N 1 2 253.346 1.638 50 0 CDAALO OCCCNc1nc(N2CCOCC2)[nH+]c2ccccc21 ZINC000041150354 357026184 /nfs/dbraw/zinc/02/61/84/357026184.db2.gz UEXBEMAZRFILGN-UHFFFAOYSA-N 1 2 288.351 1.261 50 0 CDAALO C[C@H]1CC(=O)NN=C1c1ccc(-n2cc[nH+]c2)cc1 ZINC000013609781 357198043 /nfs/dbraw/zinc/19/80/43/357198043.db2.gz AEZZPAQOEUQNBB-JTQLQIEISA-N 1 2 254.293 1.732 50 0 in-vivo CDAALO Cc1[nH]c(CN(C)Cc2nc(-c3ccccn3)no2)c[nH+]1 ZINC000065394740 357536078 /nfs/dbraw/zinc/53/60/78/357536078.db2.gz WOMBUXXYKMHMIA-UHFFFAOYSA-N 1 2 284.323 1.795 50 0 CDAALO Cc1[nH]cc(CN(C)Cc2nc(-c3ccccn3)no2)[nH+]1 ZINC000065394740 357536080 /nfs/dbraw/zinc/53/60/80/357536080.db2.gz WOMBUXXYKMHMIA-UHFFFAOYSA-N 1 2 284.323 1.795 50 0 CDAALO CC(C)Oc1cc(N[C@H]2CCCC[C@@H]2O)nc(N)[nH+]1 ZINC000065527277 357547227 /nfs/dbraw/zinc/54/72/27/357547227.db2.gz HUAWRPWWSUINQP-UWVGGRQHSA-N 1 2 266.345 1.561 50 0 CDAALO CC(C)Oc1cc(N[C@H]2CCCC[C@@H]2O)[nH+]c(N)n1 ZINC000065527277 357547228 /nfs/dbraw/zinc/54/72/28/357547228.db2.gz HUAWRPWWSUINQP-UWVGGRQHSA-N 1 2 266.345 1.561 50 0 CDAALO CCc1nc(C)c(C(=O)NCc2ccc[nH+]c2N(C)C)o1 ZINC000067934097 357638901 /nfs/dbraw/zinc/63/89/01/357638901.db2.gz AHVHLZVCXSJBDG-UHFFFAOYSA-N 1 2 288.351 1.936 50 0 CDAALO C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NN)[nH+]c2)C1 ZINC000003344816 291116269 /nfs/dbraw/zinc/11/62/69/291116269.db2.gz RJBRCHSKLLBXKQ-UWVGGRQHSA-N 1 2 284.385 1.034 50 0 CDAALO COC(=O)[C@@H]1[C@@H](O)CCC[N@@H+]1Cc1coc2ccccc12 ZINC000188777858 357863908 /nfs/dbraw/zinc/86/39/08/357863908.db2.gz GTTGUBDBISXVOT-ZFWWWQNUSA-N 1 2 289.331 1.931 50 0 CDAALO COC(=O)[C@@H]1[C@@H](O)CCC[N@H+]1Cc1coc2ccccc12 ZINC000188777858 357863915 /nfs/dbraw/zinc/86/39/15/357863915.db2.gz GTTGUBDBISXVOT-ZFWWWQNUSA-N 1 2 289.331 1.931 50 0 CDAALO CC(=O)NCC(=O)Nc1c[nH+]c(N2CCCCC2)c(C)c1 ZINC000097046256 357924378 /nfs/dbraw/zinc/92/43/78/357924378.db2.gz HARVATKOEFQXHN-UHFFFAOYSA-N 1 2 290.367 1.455 50 0 CDAALO CC(=O)Nc1nnc(SCCCn2cc[nH+]c2)s1 ZINC000097114251 357983967 /nfs/dbraw/zinc/98/39/67/357983967.db2.gz GWHMVGSBLGQHNM-UHFFFAOYSA-N 1 2 283.382 1.875 50 0 CDAALO Cc1nc(N2CCCC[C@H]2CCNS(C)(=O)=O)cc[nH+]1 ZINC000097227692 358040744 /nfs/dbraw/zinc/04/07/44/358040744.db2.gz VSMYBUSAKJOYPR-LBPRGKRZSA-N 1 2 298.412 1.083 50 0 CDAALO O=c1cc(Nc2ccc([NH+]3CCCCC3)cc2)[nH]c(=O)[nH]1 ZINC000000052331 358046691 /nfs/dbraw/zinc/04/66/91/358046691.db2.gz UQETWMOKUQOZGF-UHFFFAOYSA-N 1 2 286.335 1.797 50 0 CDAALO C[C@@H]1[C@H]([NH+]2CCOCC2)CCN1C(=O)c1cccnc1 ZINC000290766927 358162652 /nfs/dbraw/zinc/16/26/52/358162652.db2.gz BMMWNJLPGPRXQL-TZMCWYRMSA-N 1 2 275.352 1.017 50 0 CDAALO Cc1nc(CNC(=O)[C@@H](c2cccc(C)c2)[NH+](C)C)n[nH]1 ZINC000095386167 358691109 /nfs/dbraw/zinc/69/11/09/358691109.db2.gz DQVQKHLMXRGJLX-CQSZACIVSA-N 1 2 287.367 1.341 50 0 CDAALO O=C(CCc1[nH]nc2c1CCCC2)NCCc1c[nH+]c[nH]1 ZINC000097425760 358775424 /nfs/dbraw/zinc/77/54/24/358775424.db2.gz OURIOZXJOFEEKI-UHFFFAOYSA-N 1 2 287.367 1.303 50 0 CDAALO O=C(CCc1[nH]nc2c1CCCC2)NCCc1c[nH]c[nH+]1 ZINC000097425760 358775425 /nfs/dbraw/zinc/77/54/25/358775425.db2.gz OURIOZXJOFEEKI-UHFFFAOYSA-N 1 2 287.367 1.303 50 0 CDAALO Cn1cc[nH+]c1CCNC(=O)[C@H]1CCOc2ccccc2C1 ZINC000097506029 358781239 /nfs/dbraw/zinc/78/12/39/358781239.db2.gz RNEHEGRXCCRKBH-AWEZNQCLSA-N 1 2 299.374 1.720 50 0 CDAALO Cc1ccc(C[N@@H+]2CCn3nc([C@H](O)CO)cc3C2)s1 ZINC000221331486 359237287 /nfs/dbraw/zinc/23/72/87/359237287.db2.gz KLYFDWNGBMKOBC-CQSZACIVSA-N 1 2 293.392 1.295 50 0 CDAALO Cc1ccc(C[N@H+]2CCn3nc([C@H](O)CO)cc3C2)s1 ZINC000221331486 359237292 /nfs/dbraw/zinc/23/72/92/359237292.db2.gz KLYFDWNGBMKOBC-CQSZACIVSA-N 1 2 293.392 1.295 50 0 CDAALO Cn1cc[nH+]c1[C@H](NC(=O)Cc1ccncc1)C1CC1 ZINC000222234975 359328361 /nfs/dbraw/zinc/32/83/61/359328361.db2.gz DNJOEUZLJSPAQE-CQSZACIVSA-N 1 2 270.336 1.625 50 0 CDAALO O=C(NCC1CC[NH+](CC(F)F)CC1)[C@@H]1CCCOC1 ZINC000408517143 359899935 /nfs/dbraw/zinc/89/99/35/359899935.db2.gz AAMPMEQJQVMOLO-GFCCVEGCSA-N 1 2 290.354 1.506 50 0 CDAALO CCc1noc(C)c1C(=O)N1CC[N@H+](C)C[C@@H]1C ZINC000089280149 360170562 /nfs/dbraw/zinc/17/05/62/360170562.db2.gz RIPDBRBTJVNFCC-VIFPVBQESA-N 1 2 251.330 1.322 50 0 CDAALO CCc1noc(C)c1C(=O)N1CC[N@@H+](C)C[C@@H]1C ZINC000089280149 360170566 /nfs/dbraw/zinc/17/05/66/360170566.db2.gz RIPDBRBTJVNFCC-VIFPVBQESA-N 1 2 251.330 1.322 50 0 CDAALO CC(C)[C@@H](NC(=O)Cn1ccccc1=O)c1[nH+]ccn1C ZINC000426529250 360681336 /nfs/dbraw/zinc/68/13/36/360681336.db2.gz IFCCGULHXYNHEY-CQSZACIVSA-N 1 2 288.351 1.095 50 0 CDAALO CCOCCCNC(=O)N1CCC[C@@H](Cn2cc[nH+]c2)C1 ZINC000426589861 360686680 /nfs/dbraw/zinc/68/66/80/360686680.db2.gz YODGJMHNGWMGQK-AWEZNQCLSA-N 1 2 294.399 1.731 50 0 CDAALO CCc1nn(C)c(Cl)c1C[N@@H+]1CCCC[C@H]1C(=O)NC ZINC000179333701 189186548 /nfs/dbraw/zinc/18/65/48/189186548.db2.gz AAAFUKURXRFWGR-LBPRGKRZSA-N 1 2 298.818 1.736 50 0 CDAALO CCc1nn(C)c(Cl)c1C[N@H+]1CCCC[C@H]1C(=O)NC ZINC000179333701 189186549 /nfs/dbraw/zinc/18/65/49/189186549.db2.gz AAAFUKURXRFWGR-LBPRGKRZSA-N 1 2 298.818 1.736 50 0 CDAALO c1nc(C[N@@H+]2CC[C@@H]3OCc4cnnn4[C@H]3C2)cs1 ZINC000299790955 372764858 /nfs/dbraw/zinc/76/48/58/372764858.db2.gz CFZJNWXZLXDTOG-RYUDHWBXSA-N 1 2 277.353 1.080 50 0 CDAALO c1nc(C[N@H+]2CC[C@@H]3OCc4cnnn4[C@H]3C2)cs1 ZINC000299790955 372764863 /nfs/dbraw/zinc/76/48/63/372764863.db2.gz CFZJNWXZLXDTOG-RYUDHWBXSA-N 1 2 277.353 1.080 50 0 CDAALO O=C(Cn1cc[nH+]c1)NC12CC3CC(CC(C3)C1)C2 ZINC000029594088 374486193 /nfs/dbraw/zinc/48/61/93/374486193.db2.gz WKAMYXZZLKCWGL-UHFFFAOYSA-N 1 2 259.353 1.968 50 0 CDAALO CC12CN3CC(C)(C[NH+](C1)C3(C)Cc1ccccc1)C2O ZINC000019330034 374719174 /nfs/dbraw/zinc/71/91/74/374719174.db2.gz UANFKMAMPBFDME-UHFFFAOYSA-N 1 2 286.419 1.964 50 0 biogenic CDAALO O=C(NCCNc1cccc[nH+]1)c1cnc2ccccn21 ZINC000095448964 374947391 /nfs/dbraw/zinc/94/73/91/374947391.db2.gz ATJOVBIYESCNFI-UHFFFAOYSA-N 1 2 281.319 1.571 50 0 CDAALO CC1=[NH+][C@@H]2CCN(C(=O)c3ccccc3)C[C@@H]2C(=O)N1 ZINC000096343703 375088031 /nfs/dbraw/zinc/08/80/31/375088031.db2.gz YFDSLTQSBFBRTN-QWHCGFSZSA-N 1 2 271.320 1.066 50 0 CDAALO Cc1nsc(C(=O)N2CCN(c3cccc[nH+]3)CC2)n1 ZINC000096098486 375056380 /nfs/dbraw/zinc/05/63/80/375056380.db2.gz REDQISWELYZACN-UHFFFAOYSA-N 1 2 289.364 1.204 50 0 CDAALO COC(=O)[C@@H]1C[C@H](O)C[N@@H+]1[C@H](C)Cc1ccsc1 ZINC000097084415 375145144 /nfs/dbraw/zinc/14/51/44/375145144.db2.gz IHKFHZJLXATPCR-USWWRNFRSA-N 1 2 269.366 1.287 50 0 CDAALO COC(=O)[C@@H]1C[C@H](O)C[N@H+]1[C@H](C)Cc1ccsc1 ZINC000097084415 375145148 /nfs/dbraw/zinc/14/51/48/375145148.db2.gz IHKFHZJLXATPCR-USWWRNFRSA-N 1 2 269.366 1.287 50 0 CDAALO Cc1noc([C@H]2C[N@@H+](C/C=C\C3CC3)CCN2C)n1 ZINC000606444848 375825732 /nfs/dbraw/zinc/82/57/32/375825732.db2.gz IGKSRPQMEPBBRX-DHCBQETCSA-N 1 2 262.357 1.633 50 0 CDAALO Cc1noc([C@H]2C[N@H+](C/C=C\C3CC3)CCN2C)n1 ZINC000606444848 375825740 /nfs/dbraw/zinc/82/57/40/375825740.db2.gz IGKSRPQMEPBBRX-DHCBQETCSA-N 1 2 262.357 1.633 50 0 CDAALO CC(=O)NCC[C@H]1CCCC[N@H+]1Cc1nc(C)nn1C ZINC000244795211 377795024 /nfs/dbraw/zinc/79/50/24/377795024.db2.gz RBQAXWNMPBFAOT-CYBMUJFWSA-N 1 2 279.388 1.004 50 0 CDAALO CC(=O)NCC[C@H]1CCCC[N@@H+]1Cc1nc(C)nn1C ZINC000244795211 377795028 /nfs/dbraw/zinc/79/50/28/377795028.db2.gz RBQAXWNMPBFAOT-CYBMUJFWSA-N 1 2 279.388 1.004 50 0 CDAALO O=C(C1CC1)N1CCC[N@H+](Cc2cncs2)CC1 ZINC000188700227 390674007 /nfs/dbraw/zinc/67/40/07/390674007.db2.gz NMTDTDHCYDGLFT-UHFFFAOYSA-N 1 2 265.382 1.587 50 0 CDAALO O=C(C1CC1)N1CCC[N@@H+](Cc2cncs2)CC1 ZINC000188700227 390674008 /nfs/dbraw/zinc/67/40/08/390674008.db2.gz NMTDTDHCYDGLFT-UHFFFAOYSA-N 1 2 265.382 1.587 50 0 CDAALO CC(C)(C(=O)NCCCOC1CCCC1)[NH+]1CCOCC1 ZINC000352626073 155312110 /nfs/dbraw/zinc/31/21/10/155312110.db2.gz DHDWPLDRUFBPKX-UHFFFAOYSA-N 1 2 298.427 1.563 50 0 CDAALO COc1ccc(OC)c(NC(=O)NCCc2c[nH+]c[nH]2)c1 ZINC000004741490 170008804 /nfs/dbraw/zinc/00/88/04/170008804.db2.gz GPEGBJQGBBMSPP-UHFFFAOYSA-N 1 2 290.323 1.791 50 0 CDAALO COc1ccc(OC)c(NC(=O)NCCc2c[nH]c[nH+]2)c1 ZINC000004741490 170008805 /nfs/dbraw/zinc/00/88/05/170008805.db2.gz GPEGBJQGBBMSPP-UHFFFAOYSA-N 1 2 290.323 1.791 50 0 CDAALO CC[N@@H+](Cc1ccncc1)CN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000006472896 170203755 /nfs/dbraw/zinc/20/37/55/170203755.db2.gz KRMLTOSSGJMHOZ-GASCZTMLSA-N 1 2 299.374 1.812 50 0 CDAALO CC[N@H+](Cc1ccncc1)CN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000006472896 170203757 /nfs/dbraw/zinc/20/37/57/170203757.db2.gz KRMLTOSSGJMHOZ-GASCZTMLSA-N 1 2 299.374 1.812 50 0 CDAALO O=C1Nc2ccccc2/C1=C/NCCCn1cc[nH+]c1 ZINC000006681985 170225914 /nfs/dbraw/zinc/22/59/14/170225914.db2.gz SYIDKULQJVVKGA-RAXLEYEMSA-N 1 2 268.320 1.856 50 0 CDAALO CN(C(=O)C[N@H+](C)CC(=O)NC(C)(C)C)C1CCCCC1 ZINC000007659060 170296622 /nfs/dbraw/zinc/29/66/22/170296622.db2.gz GALXMSIUWPXILI-UHFFFAOYSA-N 1 2 297.443 1.624 50 0 CDAALO CN(C(=O)C[N@@H+](C)CC(=O)NC(C)(C)C)C1CCCCC1 ZINC000007659060 170296623 /nfs/dbraw/zinc/29/66/23/170296623.db2.gz GALXMSIUWPXILI-UHFFFAOYSA-N 1 2 297.443 1.624 50 0 CDAALO CC(C)[C@H]1C[N@H+](Cc2ncc[nH]2)CCC(=O)N1CC1CC1 ZINC000071711888 176249003 /nfs/dbraw/zinc/24/90/03/176249003.db2.gz OHQRTXXIQLCYMT-CQSZACIVSA-N 1 2 290.411 1.879 50 0 CDAALO CC(C)[C@H]1C[N@@H+](Cc2ncc[nH]2)CCC(=O)N1CC1CC1 ZINC000071711888 176249004 /nfs/dbraw/zinc/24/90/04/176249004.db2.gz OHQRTXXIQLCYMT-CQSZACIVSA-N 1 2 290.411 1.879 50 0 CDAALO CC(C)[C@H]1CN(Cc2[nH]cc[nH+]2)CCC(=O)N1CC1CC1 ZINC000071711888 176249006 /nfs/dbraw/zinc/24/90/06/176249006.db2.gz OHQRTXXIQLCYMT-CQSZACIVSA-N 1 2 290.411 1.879 50 0 CDAALO CC[C@@H](C)N1C(=O)C(=Cc2[nH+]c[nH]c2C)N(C)C1=S ZINC000022312709 424614727 /nfs/dbraw/zinc/61/47/27/424614727.db2.gz IWKFGHKPLZDCHI-JMUHATKESA-N 1 2 278.381 1.916 50 0 CDAALO CC(C)(C)OC(=O)N1CC[NH2+][C@H](c2ccncc2)C1 ZINC000095752336 277189263 /nfs/dbraw/zinc/18/92/63/277189263.db2.gz WEMMCZNXZKRCMF-LBPRGKRZSA-N 1 2 263.341 1.963 50 0 CDAALO Cc1cc(C(F)(F)F)cc(=O)n1CC[NH+]1CCOCC1 ZINC000095380922 278656261 /nfs/dbraw/zinc/65/62/61/278656261.db2.gz YPQSBXUOILQYDJ-UHFFFAOYSA-N 1 2 290.285 1.508 50 0 CDAALO Cc1cn2c([nH+]1)CC[C@@H](NC(=O)c1scnc1C)C2 ZINC000097198910 279001805 /nfs/dbraw/zinc/00/18/05/279001805.db2.gz QANLODZPPXAZLG-SNVBAGLBSA-N 1 2 276.365 1.701 50 0 CDAALO Cc1n[nH]cc1C[NH2+][C@@H](CS(C)(=O)=O)c1ccccc1 ZINC000184945486 279061311 /nfs/dbraw/zinc/06/13/11/279061311.db2.gz AEAILKIMDNBVQQ-AWEZNQCLSA-N 1 2 293.392 1.594 50 0 CDAALO C[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)[C@@H]1C[N@H+](C)CCO1 ZINC000245464600 280211247 /nfs/dbraw/zinc/21/12/47/280211247.db2.gz PPPKUAGWBDLNDU-RQJABVFESA-N 1 2 266.385 1.497 50 0 CDAALO C[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)[C@@H]1C[N@@H+](C)CCO1 ZINC000245464600 280211248 /nfs/dbraw/zinc/21/12/48/280211248.db2.gz PPPKUAGWBDLNDU-RQJABVFESA-N 1 2 266.385 1.497 50 0 CDAALO Cc1ccc(C)c(N2C(=[NH2+])S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000005516344 301547330 /nfs/dbraw/zinc/54/73/30/301547330.db2.gz SEQZVUSMCLJQNZ-RYUDHWBXSA-N 1 2 296.417 1.957 50 0 CDAALO CCCn1cc[nH+]c1CNC(=O)C[C@H]1CC1(F)F ZINC000534588279 328316516 /nfs/dbraw/zinc/31/65/16/328316516.db2.gz PYVKGRRKBCXJRE-VIFPVBQESA-N 1 2 257.284 1.955 50 0 CDAALO CCc1nnc(CNC(=O)Cc2ccc3[nH]c(C)[nH+]c3c2)o1 ZINC000534593104 328318847 /nfs/dbraw/zinc/31/88/47/328318847.db2.gz INSVWIJNKWKFQU-UHFFFAOYSA-N 1 2 299.334 1.676 50 0 CDAALO CCc1nnc(CNC(=O)Cc2ccc3[nH+]c(C)[nH]c3c2)o1 ZINC000534593104 328318849 /nfs/dbraw/zinc/31/88/49/328318849.db2.gz INSVWIJNKWKFQU-UHFFFAOYSA-N 1 2 299.334 1.676 50 0 CDAALO CC(C)n1cc[nH+]c1CNC(=O)CCCn1cncn1 ZINC000534634892 328333110 /nfs/dbraw/zinc/33/31/10/328333110.db2.gz NBDGAIFXBIBEIH-UHFFFAOYSA-N 1 2 276.344 1.152 50 0 CDAALO CCc1nnc(CN(C)Cc2[nH+]ccc(OC)c2OC)o1 ZINC000670439370 482982733 /nfs/dbraw/zinc/98/27/33/482982733.db2.gz VIZHSGBZJKFUHR-UHFFFAOYSA-N 1 2 292.339 1.676 50 0 CDAALO CC[C@H](C(=O)NC(C)(C)C)[N@@H+]1CCc2n[nH]c(C)c2C1 ZINC000670468155 483059619 /nfs/dbraw/zinc/05/96/19/483059619.db2.gz RXNNXPUZDNKGLH-CYBMUJFWSA-N 1 2 278.400 1.770 50 0 CDAALO CC[C@H](C(=O)NC(C)(C)C)[N@H+]1CCc2n[nH]c(C)c2C1 ZINC000670468155 483059623 /nfs/dbraw/zinc/05/96/23/483059623.db2.gz RXNNXPUZDNKGLH-CYBMUJFWSA-N 1 2 278.400 1.770 50 0 CDAALO CC[C@H](C(=O)NC(C)(C)C)[N@@H+]1CCc2[nH]nc(C)c2C1 ZINC000670468155 483059628 /nfs/dbraw/zinc/05/96/28/483059628.db2.gz RXNNXPUZDNKGLH-CYBMUJFWSA-N 1 2 278.400 1.770 50 0 CDAALO CC[C@H](C(=O)NC(C)(C)C)[N@H+]1CCc2[nH]nc(C)c2C1 ZINC000670468155 483059631 /nfs/dbraw/zinc/05/96/31/483059631.db2.gz RXNNXPUZDNKGLH-CYBMUJFWSA-N 1 2 278.400 1.770 50 0 CDAALO 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/nfs/dbraw/zinc/29/00/33/296290033.db2.gz YJUHVGIGVOTIMU-LBPRGKRZSA-N 1 2 261.325 1.098 50 0 CDAALO Cc1cc(N(CCO)CCO)nc(Nc2ccccc2)[nH+]1 ZINC000000402591 169631846 /nfs/dbraw/zinc/63/18/46/169631846.db2.gz MTKPUCAYNUBCQH-UHFFFAOYSA-N 1 2 288.351 1.320 50 0 CDAALO C[N@@H+]1CCN(C(=O)c2cc[n+]([O-])cc2)[C@@H](c2ccccc2)C1 ZINC000019229124 390226361 /nfs/dbraw/zinc/22/63/61/390226361.db2.gz GKMYTVNYGZENIP-MRXNPFEDSA-N 1 2 297.358 1.449 50 0 CDAALO C[N@H+]1CCN(C(=O)c2cc[n+]([O-])cc2)[C@@H](c2ccccc2)C1 ZINC000019229124 390226367 /nfs/dbraw/zinc/22/63/67/390226367.db2.gz GKMYTVNYGZENIP-MRXNPFEDSA-N 1 2 297.358 1.449 50 0 CDAALO C[C@@H]1CN(c2ncnc3c2C[N@H+](C)CC3)CC(C)(C)O1 ZINC000097204121 390841571 /nfs/dbraw/zinc/84/15/71/390841571.db2.gz XPNIEAAETXNEBN-LLVKDONJSA-N 1 2 276.384 1.468 50 0 CDAALO C[C@@H]1CN(c2ncnc3c2C[N@@H+](C)CC3)CC(C)(C)O1 ZINC000097204121 390841573 /nfs/dbraw/zinc/84/15/73/390841573.db2.gz XPNIEAAETXNEBN-LLVKDONJSA-N 1 2 276.384 1.468 50 0 CDAALO O=C(NCc1ccccc1-n1cc[nH+]c1)c1cccc(=O)[nH]1 ZINC000219276672 391051828 /nfs/dbraw/zinc/05/18/28/391051828.db2.gz ZPKSSTLYRNRADU-UHFFFAOYSA-N 1 2 294.314 1.491 50 0 CDAALO CCN(CC)c1[nH+]cnc(N2CCC(OC)CC2)c1N ZINC000105447253 398032497 /nfs/dbraw/zinc/03/24/97/398032497.db2.gz LPNDHHIKBMYGKS-UHFFFAOYSA-N 1 2 279.388 1.520 50 0 CDAALO CCN(CC)c1nc[nH+]c(N2CCC(OC)CC2)c1N ZINC000105447253 398032502 /nfs/dbraw/zinc/03/25/02/398032502.db2.gz LPNDHHIKBMYGKS-UHFFFAOYSA-N 1 2 279.388 1.520 50 0 CDAALO CCOc1ccccc1[C@@H]1C(C(N)=O)=C(C)[NH+]=C2N=CNN21 ZINC000000071389 286581076 /nfs/dbraw/zinc/58/10/76/286581076.db2.gz IYOSJCCVIPGLSV-CYBMUJFWSA-N 1 2 299.334 1.104 50 0 CDAALO Cc1ccc(C[N@H+](C)Cc2nc(N)nc(N)n2)c(C)c1 ZINC000007592998 170291751 /nfs/dbraw/zinc/29/17/51/170291751.db2.gz KQOOYAIDURRAQA-UHFFFAOYSA-N 1 2 272.356 1.285 50 0 CDAALO Cc1ccc(C[N@@H+](C)Cc2nc(N)nc(N)n2)c(C)c1 ZINC000007592998 170291753 /nfs/dbraw/zinc/29/17/53/170291753.db2.gz KQOOYAIDURRAQA-UHFFFAOYSA-N 1 2 272.356 1.285 50 0 CDAALO S=C(NCCc1ccccc1)NCC[NH+]1CCOCC1 ZINC000020146203 171032580 /nfs/dbraw/zinc/03/25/80/171032580.db2.gz RMQZHNCLVSUAMH-UHFFFAOYSA-N 1 2 293.436 1.025 50 0 CDAALO C[C@@H]1C[NH+](CC(=O)NCc2ccccc2)C[C@@H](C)O1 ZINC000020572396 171255671 /nfs/dbraw/zinc/25/56/71/171255671.db2.gz RXEVCBLKDZXXRP-CHWSQXEVSA-N 1 2 262.353 1.412 50 0 CDAALO Cc1ccc(NC(=S)NCC[NH+]2CCOCC2)nc1 ZINC000021841488 171335035 /nfs/dbraw/zinc/33/50/35/171335035.db2.gz XEKUZLOKRLYXBD-UHFFFAOYSA-N 1 2 280.397 1.009 50 0 CDAALO COc1ccc(-c2[nH+]ccn2CCC(N)=O)cc1OC ZINC000071662142 176242675 /nfs/dbraw/zinc/24/26/75/176242675.db2.gz YHBIBRPUFZOMEB-UHFFFAOYSA-N 1 2 275.308 1.443 50 0 CDAALO NC(=O)C[N@@H+]1CCO[C@@H](Cc2cccc3ccccc32)C1 ZINC000071738767 176258509 /nfs/dbraw/zinc/25/85/09/176258509.db2.gz GJYVNNPNPUTVNW-HNNXBMFYSA-N 1 2 284.359 1.568 50 0 CDAALO NC(=O)C[N@H+]1CCO[C@@H](Cc2cccc3ccccc32)C1 ZINC000071738767 176258511 /nfs/dbraw/zinc/25/85/11/176258511.db2.gz GJYVNNPNPUTVNW-HNNXBMFYSA-N 1 2 284.359 1.568 50 0 CDAALO CC(C)c1noc([C@@H]2CCCN2C(=O)Cn2cc[nH+]c2)n1 ZINC000077343115 177254754 /nfs/dbraw/zinc/25/47/54/177254754.db2.gz OWYUDLKCMKHCEW-NSHDSACASA-N 1 2 289.339 1.753 50 0 CDAALO Cc1nc(C[N@@H+]2CC[C@H]3OCc4cnnn4[C@H]3C2)cs1 ZINC000299790817 293268449 /nfs/dbraw/zinc/26/84/49/293268449.db2.gz CDICSFVMMLMDOL-QWHCGFSZSA-N 1 2 291.380 1.389 50 0 CDAALO Cc1nc(C[N@H+]2CC[C@H]3OCc4cnnn4[C@H]3C2)cs1 ZINC000299790817 293268454 /nfs/dbraw/zinc/26/84/54/293268454.db2.gz CDICSFVMMLMDOL-QWHCGFSZSA-N 1 2 291.380 1.389 50 0 CDAALO O=C(NCC1(Cn2cc[nH+]c2)CC1)N1CCCC[C@@H]1CO ZINC000534638560 328334803 /nfs/dbraw/zinc/33/48/03/328334803.db2.gz FNNIRNWGUFJLRE-CYBMUJFWSA-N 1 2 292.383 1.220 50 0 CDAALO COC(=O)[C@@H]([NH2+]CC1(O)CCC(C)CC1)C(C)C ZINC000097103316 323207738 /nfs/dbraw/zinc/20/77/38/323207738.db2.gz AXMLDGPKNXRZFL-LXVYMNJGSA-N 1 2 257.374 1.715 50 0 CDAALO CC[C@@H](C(=O)NC(C)(C)C)[N@@H+]1CCc2n[nH]c(C)c2C1 ZINC000670468156 483059528 /nfs/dbraw/zinc/05/95/28/483059528.db2.gz RXNNXPUZDNKGLH-ZDUSSCGKSA-N 1 2 278.400 1.770 50 0 CDAALO CC[C@@H](C(=O)NC(C)(C)C)[N@H+]1CCc2n[nH]c(C)c2C1 ZINC000670468156 483059531 /nfs/dbraw/zinc/05/95/31/483059531.db2.gz RXNNXPUZDNKGLH-ZDUSSCGKSA-N 1 2 278.400 1.770 50 0 CDAALO CC[C@@H](C(=O)NC(C)(C)C)[N@@H+]1CCc2[nH]nc(C)c2C1 ZINC000670468156 483059535 /nfs/dbraw/zinc/05/95/35/483059535.db2.gz RXNNXPUZDNKGLH-ZDUSSCGKSA-N 1 2 278.400 1.770 50 0 CDAALO CC[C@@H](C(=O)NC(C)(C)C)[N@H+]1CCc2[nH]nc(C)c2C1 ZINC000670468156 483059538 /nfs/dbraw/zinc/05/95/38/483059538.db2.gz RXNNXPUZDNKGLH-ZDUSSCGKSA-N 1 2 278.400 1.770 50 0 CDAALO C[C@@H](CNc1nc2ccccc2c(=O)[nH]1)[NH+]1CCOCC1 ZINC000097995026 534096355 /nfs/dbraw/zinc/09/63/55/534096355.db2.gz SLFYQGVRGMFGRC-NSHDSACASA-N 1 2 288.351 1.056 50 0 CDAALO C[C@@H](NC(=O)C[N@H+](C)Cc1ccncc1)C(F)(F)F ZINC000019226361 679064484 /nfs/dbraw/zinc/06/44/84/679064484.db2.gz CSKFNXBSUQAGHO-SECBINFHSA-N 1 2 275.274 1.580 50 0 CDAALO C[C@@H](NC(=O)C[N@@H+](C)Cc1ccncc1)C(F)(F)F ZINC000019226361 679064486 /nfs/dbraw/zinc/06/44/86/679064486.db2.gz CSKFNXBSUQAGHO-SECBINFHSA-N 1 2 275.274 1.580 50 0 CDAALO Cc1c[nH+]c(Cn2cnc3c(C)csc3c2=O)[nH]1 ZINC000032534897 679169786 /nfs/dbraw/zinc/16/97/86/679169786.db2.gz JSNABQDWLUYWFI-UHFFFAOYSA-N 1 2 260.322 1.846 50 0 CDAALO CNC(=O)N[C@@H]1CCC[N@H+](Cc2ccc(F)cn2)C1 ZINC000952884293 910456944 /nfs/dbraw/zinc/45/69/44/910456944.db2.gz XEBRIFNIVPHEQE-GFCCVEGCSA-N 1 2 266.320 1.114 50 0 CDAALO CNC(=O)N[C@@H]1CCC[N@@H+](Cc2ccc(F)cn2)C1 ZINC000952884293 910456949 /nfs/dbraw/zinc/45/69/49/910456949.db2.gz XEBRIFNIVPHEQE-GFCCVEGCSA-N 1 2 266.320 1.114 50 0 CDAALO Cc1cccc(OC2C[NH+](CCn3cnnc3)C2)c1 ZINC001506404020 975150369 /nfs/dbraw/zinc/15/03/69/975150369.db2.gz DYLJMGGYIAMLGH-UHFFFAOYSA-N 1 2 258.325 1.350 50 0 CDAALO Cc1nncn1CC[N@@H+](C)Cc1nc2cc(F)ccc2[nH]1 ZINC001506408718 975152524 /nfs/dbraw/zinc/15/25/24/975152524.db2.gz WKQXHFHTXWRKGQ-UHFFFAOYSA-N 1 2 288.330 1.734 50 0 CDAALO Cc1nncn1CC[N@H+](C)Cc1nc2cc(F)ccc2[nH]1 ZINC001506408718 975152527 /nfs/dbraw/zinc/15/25/27/975152527.db2.gz WKQXHFHTXWRKGQ-UHFFFAOYSA-N 1 2 288.330 1.734 50 0 CDAALO O=C(COc1ccc(F)cc1)NCCCn1cc[nH+]c1 ZINC000100634262 230392162 /nfs/dbraw/zinc/39/21/62/230392162.db2.gz HSNQHXCEXYDNEE-UHFFFAOYSA-N 1 2 277.299 1.608 50 0 CDAALO CCn1cc[nH+]c1[C@@H]1CCCCN1C(=O)[C@@H]1CCOC1 ZINC000239782373 361747124 /nfs/dbraw/zinc/74/71/24/361747124.db2.gz COBOKRIYANASJX-OLZOCXBDSA-N 1 2 277.368 1.993 50 0 CDAALO COc1ccc(C[NH+]2CCOCC2)c(OC)c1C ZINC000016663126 342088861 /nfs/dbraw/zinc/08/88/61/342088861.db2.gz BCWZIMOHLBMHLN-UHFFFAOYSA-N 1 2 251.326 1.844 50 0 CDAALO CC[C@H](NC(=O)C[N@H+](C)Cc1cccnc1)[C@H]1C[C@@H](O)C1 ZINC000243956779 361832085 /nfs/dbraw/zinc/83/20/85/361832085.db2.gz CDTXFTMETMENQK-ZNMIVQPWSA-N 1 2 291.395 1.179 50 0 CDAALO CC[C@H](NC(=O)C[N@@H+](C)Cc1cccnc1)[C@H]1C[C@@H](O)C1 ZINC000243956779 361832089 /nfs/dbraw/zinc/83/20/89/361832089.db2.gz CDTXFTMETMENQK-ZNMIVQPWSA-N 1 2 291.395 1.179 50 0 CDAALO CC(C)NC(=O)N(C)Cc1[nH+]c2cc(N)ccc2n1C ZINC000061717988 362087231 /nfs/dbraw/zinc/08/72/31/362087231.db2.gz NSUUKNSDBZKXAQ-UHFFFAOYSA-N 1 2 275.356 1.705 50 0 CDAALO CN(Cc1ccc(N)[nH+]c1)c1ccnc(C2CC2)n1 ZINC000127127861 187283913 /nfs/dbraw/zinc/28/39/13/187283913.db2.gz GNHMXTGQFOSYAO-UHFFFAOYSA-N 1 2 255.325 1.968 50 0 CDAALO OCC1CCN(c2[nH+]cccc2N[C@@H]2CCCOC2)CC1 ZINC000097038738 136521634 /nfs/dbraw/zinc/52/16/34/136521634.db2.gz KQVNITOGEXGDFM-CQSZACIVSA-N 1 2 291.395 1.881 50 0 CDAALO COc1cccc(C[N@@H+]2CCCN(C(N)=O)CC2)c1F ZINC000192947105 362723737 /nfs/dbraw/zinc/72/37/37/362723737.db2.gz VUSILZHZVIITPJ-UHFFFAOYSA-N 1 2 281.331 1.421 50 0 CDAALO COc1cccc(C[N@H+]2CCCN(C(N)=O)CC2)c1F ZINC000192947105 362723745 /nfs/dbraw/zinc/72/37/45/362723745.db2.gz VUSILZHZVIITPJ-UHFFFAOYSA-N 1 2 281.331 1.421 50 0 CDAALO CCCn1cc(C[N@H+](C)[C@H](C)C(=O)N(C)C)c(C)n1 ZINC000230579543 348756750 /nfs/dbraw/zinc/75/67/50/348756750.db2.gz CHCNHUSMJHBPFZ-GFCCVEGCSA-N 1 2 266.389 1.510 50 0 CDAALO CCCn1cc(C[N@@H+](C)[C@H](C)C(=O)N(C)C)c(C)n1 ZINC000230579543 348756753 /nfs/dbraw/zinc/75/67/53/348756753.db2.gz CHCNHUSMJHBPFZ-GFCCVEGCSA-N 1 2 266.389 1.510 50 0 CDAALO CCC[C@H](NC(C)=O)C(=O)NCc1c[nH+]cn1C1CC1 ZINC000584898623 349360419 /nfs/dbraw/zinc/36/04/19/349360419.db2.gz MMDNCETUILPZHQ-ZDUSSCGKSA-N 1 2 278.356 1.139 50 0 CDAALO CCn1c[nH+]cc1CNC(=O)c1cnn2cc(C)cnc12 ZINC000065370345 362947139 /nfs/dbraw/zinc/94/71/39/362947139.db2.gz XQQONVLYZSZPSX-UHFFFAOYSA-N 1 2 284.323 1.184 50 0 CDAALO CS[C@@H]1CCC[C@@H]1[N@H+](C)Cc1cc(=O)n2[nH]ccc2n1 ZINC000107146016 186160492 /nfs/dbraw/zinc/16/04/92/186160492.db2.gz WXYXYINOLNBEIT-NWDGAFQWSA-N 1 2 292.408 1.739 50 0 CDAALO CS[C@@H]1CCC[C@@H]1[N@@H+](C)Cc1cc(=O)n2[nH]ccc2n1 ZINC000107146016 186160494 /nfs/dbraw/zinc/16/04/94/186160494.db2.gz WXYXYINOLNBEIT-NWDGAFQWSA-N 1 2 292.408 1.739 50 0 CDAALO CCOC(=O)C(=CNc1cccc(C)[nH+]1)C(=O)OCC ZINC000001678497 355947055 /nfs/dbraw/zinc/94/70/55/355947055.db2.gz IAXFBMUDERBERN-UHFFFAOYSA-N 1 2 278.308 1.812 50 0 CDAALO COC[C@@H]([NH2+]CC(=O)N1CCCCCC1)c1ccco1 ZINC000097373884 356094822 /nfs/dbraw/zinc/09/48/22/356094822.db2.gz TYNLGBDBPMFMIM-CYBMUJFWSA-N 1 2 280.368 1.959 50 0 CDAALO CS[C@H](C)C(=O)Nc1ccc(-n2cc[nH+]c2)nc1 ZINC000032637651 356325024 /nfs/dbraw/zinc/32/50/24/356325024.db2.gz LNXNQLPJMDOPSQ-SECBINFHSA-N 1 2 262.338 1.957 50 0 CDAALO CCc1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1OC ZINC000012420547 356299249 /nfs/dbraw/zinc/29/92/49/356299249.db2.gz IGCSQPDBIHXKPR-UHFFFAOYSA-N 1 2 298.408 1.194 50 0 CDAALO C/C(=C\c1ccccc1)C(=O)NCC[NH+]1CCOCC1 ZINC000019807879 356506524 /nfs/dbraw/zinc/50/65/24/356506524.db2.gz MALJYCOUEZUIOC-BUHFOSPRSA-N 1 2 274.364 1.538 50 0 CDAALO CS(=O)(=O)N1CC[NH+](Cc2c[nH]c3ccccc23)CC1 ZINC000019913634 356516454 /nfs/dbraw/zinc/51/64/54/356516454.db2.gz XFBRKHIIDPAGGA-UHFFFAOYSA-N 1 2 293.392 1.245 50 0 CDAALO COc1ccc(C(=O)O[C@@H](C)C[NH+]2CCOCC2)cc1 ZINC000019928421 356517060 /nfs/dbraw/zinc/51/70/60/356517060.db2.gz CWDHPEPIPPEJOC-LBPRGKRZSA-N 1 2 279.336 1.573 50 0 CDAALO CCOC(=O)C1=C(O)CC[N@H+](Cc2ccccc2)C1 ZINC000054960046 357327340 /nfs/dbraw/zinc/32/73/40/357327340.db2.gz ROSZJQBQGFBFSW-ZDUSSCGKSA-N 1 2 261.321 1.641 50 0 CDAALO CCOC(=O)C1=C(O)CC[N@@H+](Cc2ccccc2)C1 ZINC000054960046 357327345 /nfs/dbraw/zinc/32/73/45/357327345.db2.gz ROSZJQBQGFBFSW-ZDUSSCGKSA-N 1 2 261.321 1.641 50 0 CDAALO CCOc1cccc(CN(CCO)Cc2[nH]cc[nH+]2)c1 ZINC000055360910 357332140 /nfs/dbraw/zinc/33/21/40/357332140.db2.gz MQQSIQYMWWKCMS-UHFFFAOYSA-N 1 2 275.352 1.803 50 0 CDAALO CN(Cc1[nH]cc[nH+]1)C(=O)COc1ccc2c(c1)OCO2 ZINC000067817015 357629239 /nfs/dbraw/zinc/62/92/39/357629239.db2.gz XCNNCYITNQECTP-UHFFFAOYSA-N 1 2 289.291 1.176 50 0 CDAALO O=C(Nc1cnccn1)[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000097146429 357994110 /nfs/dbraw/zinc/99/41/10/357994110.db2.gz LSWYEHDWVJFEFP-CQSZACIVSA-N 1 2 298.346 1.316 50 0 CDAALO O=C(Nc1cnccn1)[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000097146429 357994112 /nfs/dbraw/zinc/99/41/12/357994112.db2.gz LSWYEHDWVJFEFP-CQSZACIVSA-N 1 2 298.346 1.316 50 0 CDAALO OCCn1ncc2c1nc[nH+]c2NCCc1ccsc1 ZINC000097200130 358031005 /nfs/dbraw/zinc/03/10/05/358031005.db2.gz BMSNLEVUMVXRIB-UHFFFAOYSA-N 1 2 289.364 1.535 50 0 CDAALO Cc1cn2c([nH+]1)CC[C@@H](NC(=O)COC1CCCC1)C2 ZINC000097199180 358187557 /nfs/dbraw/zinc/18/75/57/358187557.db2.gz HKGAGALSUAVSMC-GFCCVEGCSA-N 1 2 277.368 1.582 50 0 CDAALO Cc1nn(C)c2nc(NCCC[NH+]3CCOCC3)sc12 ZINC000095361709 358685275 /nfs/dbraw/zinc/68/52/75/358685275.db2.gz AQGLBOTZJXXETC-UHFFFAOYSA-N 1 2 295.412 1.472 50 0 CDAALO Cc1cc(CNC(=O)[C@@H](c2ccc(F)cc2)[NH+](C)C)n[nH]1 ZINC000095368050 358686380 /nfs/dbraw/zinc/68/63/80/358686380.db2.gz QNODTMNRNICEBU-CQSZACIVSA-N 1 2 290.342 1.776 50 0 CDAALO c1cnn(C[C@@H]2C[N@H+](Cc3cscn3)CCCO2)c1 ZINC000215431732 358888722 /nfs/dbraw/zinc/88/87/22/358888722.db2.gz KSUYGYLIJGIRHM-ZDUSSCGKSA-N 1 2 278.381 1.631 50 0 CDAALO c1cnn(C[C@@H]2C[N@@H+](Cc3cscn3)CCCO2)c1 ZINC000215431732 358888726 /nfs/dbraw/zinc/88/87/26/358888726.db2.gz KSUYGYLIJGIRHM-ZDUSSCGKSA-N 1 2 278.381 1.631 50 0 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253.729 1.632 50 0 CDAALO C[C@H](Sc1ccccn1)C(=O)NCCn1cc[nH+]c1 ZINC000089478727 359930932 /nfs/dbraw/zinc/93/09/32/359930932.db2.gz ZJSJWRXGENLVAG-NSHDSACASA-N 1 2 276.365 1.575 50 0 CDAALO COCCC[N@H+](C)[C@@H](c1nnc[nH]1)c1ccccc1 ZINC000408523698 359932375 /nfs/dbraw/zinc/93/23/75/359932375.db2.gz MLNGCJQVJHDVQH-CYBMUJFWSA-N 1 2 260.341 1.862 50 0 CDAALO COCCC[N@@H+](C)[C@@H](c1nnc[nH]1)c1ccccc1 ZINC000408523698 359932378 /nfs/dbraw/zinc/93/23/78/359932378.db2.gz MLNGCJQVJHDVQH-CYBMUJFWSA-N 1 2 260.341 1.862 50 0 CDAALO C[N@@H+]1Cc2cccn2C[C@H]1CNC(=O)c1ccc(F)cc1 ZINC000409420316 360224102 /nfs/dbraw/zinc/22/41/02/360224102.db2.gz QPIKYNRDNSGOGH-OAHLLOKOSA-N 1 2 287.338 1.871 50 0 CDAALO C[N@H+]1Cc2cccn2C[C@H]1CNC(=O)c1ccc(F)cc1 ZINC000409420316 360224105 /nfs/dbraw/zinc/22/41/05/360224105.db2.gz QPIKYNRDNSGOGH-OAHLLOKOSA-N 1 2 287.338 1.871 50 0 CDAALO Cc1[nH+]ccn1C1CN(C(=O)c2cc(C3CC3)[nH]n2)C1 ZINC000409421327 360230785 /nfs/dbraw/zinc/23/07/85/360230785.db2.gz XIBRHGJGGVSUDC-UHFFFAOYSA-N 1 2 271.324 1.489 50 0 CDAALO C[C@@H](c1nccs1)N(C)C(=O)NCCc1c[nH+]c[nH]1 ZINC000426513723 360677911 /nfs/dbraw/zinc/67/79/11/360677911.db2.gz QOFMVGRURIGENB-VIFPVBQESA-N 1 2 279.369 1.811 50 0 CDAALO C[C@@H](c1nccs1)N(C)C(=O)NCCc1c[nH]c[nH+]1 ZINC000426513723 360677915 /nfs/dbraw/zinc/67/79/15/360677915.db2.gz QOFMVGRURIGENB-VIFPVBQESA-N 1 2 279.369 1.811 50 0 CDAALO CCn1cc[nH+]c1CN(C)C(=O)c1ccn(C(C)C)n1 ZINC000426598845 360688121 /nfs/dbraw/zinc/68/81/21/360688121.db2.gz JJEZUIJWCMAUTD-UHFFFAOYSA-N 1 2 275.356 1.953 50 0 CDAALO Nc1nc(N2CCOCC2)cc(-c2ccsc2)[nH+]1 ZINC000426412118 360665898 /nfs/dbraw/zinc/66/58/98/360665898.db2.gz BZNWGPSNHNIRNA-UHFFFAOYSA-N 1 2 262.338 1.454 50 0 CDAALO CCn1c(C)ccc(C(=O)NCc2[nH]c[nH+]c2C)c1=O ZINC000426727415 360700011 /nfs/dbraw/zinc/70/00/11/360700011.db2.gz JTDVKQBCKLRKIG-UHFFFAOYSA-N 1 2 274.324 1.138 50 0 CDAALO CCc1nc(CN(C)C(=O)[C@@H](C)n2cc[nH+]c2)no1 ZINC000426737318 360700694 /nfs/dbraw/zinc/70/06/94/360700694.db2.gz BFOGBDBXOBCDIO-SECBINFHSA-N 1 2 263.301 1.048 50 0 CDAALO O=C(NCCc1c[nH+]c[nH]1)c1cccc2[nH]ccc21 ZINC000087545058 360798327 /nfs/dbraw/zinc/79/83/27/360798327.db2.gz AHDIURYEVNVDRA-UHFFFAOYSA-N 1 2 254.293 1.864 50 0 biogenic CDAALO O=C(NCCc1c[nH]c[nH+]1)c1cccc2[nH]ccc21 ZINC000087545058 360798334 /nfs/dbraw/zinc/79/83/34/360798334.db2.gz AHDIURYEVNVDRA-UHFFFAOYSA-N 1 2 254.293 1.864 50 0 biogenic CDAALO Cn1cc[nH+]c1-c1cccc(C(=O)NC[C@@H]2CCOC2)c1 ZINC000426640339 361329280 /nfs/dbraw/zinc/32/92/80/361329280.db2.gz CZSQXVLTDACTSM-LBPRGKRZSA-N 1 2 285.347 1.853 50 0 CDAALO CN(C)c1ccc(C(=O)N(C)Cc2[nH+]ccn2C)c(F)c1 ZINC000089761426 366929159 /nfs/dbraw/zinc/92/91/59/366929159.db2.gz UFRRMMHPUHRQRW-UHFFFAOYSA-N 1 2 290.342 1.897 50 0 CDAALO C[C@@H]1OCC[C@H]1[S@@](=O)Cc1cn2ccccc2[nH+]1 ZINC000179099022 367172874 /nfs/dbraw/zinc/17/28/74/367172874.db2.gz GBNZRYRVDBQVJO-NMOXLHADSA-N 1 2 264.350 1.760 50 0 CDAALO C[C@H]1C[N@H+](Cc2cn(C(C)(C)C)nn2)CC[C@H]1O ZINC000361603156 368932058 /nfs/dbraw/zinc/93/20/58/368932058.db2.gz LSDYVSVSTPQXNH-CMPLNLGQSA-N 1 2 252.362 1.236 50 0 CDAALO C[C@H]1C[N@@H+](Cc2cn(C(C)(C)C)nn2)CC[C@H]1O ZINC000361603156 368932060 /nfs/dbraw/zinc/93/20/60/368932060.db2.gz LSDYVSVSTPQXNH-CMPLNLGQSA-N 1 2 252.362 1.236 50 0 CDAALO CC[C@@H]1CCCCCN1C(=O)[C@@H]1C[N@H+](C)CCO1 ZINC000089948273 370197553 /nfs/dbraw/zinc/19/75/53/370197553.db2.gz UUJYQBIYORHNFR-OLZOCXBDSA-N 1 2 254.374 1.498 50 0 CDAALO CC[C@@H]1CCCCCN1C(=O)[C@@H]1C[N@@H+](C)CCO1 ZINC000089948273 370197555 /nfs/dbraw/zinc/19/75/55/370197555.db2.gz UUJYQBIYORHNFR-OLZOCXBDSA-N 1 2 254.374 1.498 50 0 CDAALO CCn1nccc1CC[N@@H+]1CCO[C@H](c2nccs2)C1 ZINC000253421348 373733171 /nfs/dbraw/zinc/73/31/71/373733171.db2.gz VANPZPPGLSKWKM-ZDUSSCGKSA-N 1 2 292.408 1.976 50 0 CDAALO CCn1nccc1CC[N@H+]1CCO[C@H](c2nccs2)C1 ZINC000253421348 373733180 /nfs/dbraw/zinc/73/31/80/373733180.db2.gz VANPZPPGLSKWKM-ZDUSSCGKSA-N 1 2 292.408 1.976 50 0 CDAALO CCOCC(=O)N1CC[C@@H](Oc2cc[nH+]cc2)C1 ZINC000121466645 374166709 /nfs/dbraw/zinc/16/67/09/374166709.db2.gz SIRSROKJFFDPNY-GFCCVEGCSA-N 1 2 250.298 1.098 50 0 CDAALO COC(=O)[C@@]1(F)CC[N@H+](Cc2ccc(OC)cc2)C1 ZINC000093888051 374792139 /nfs/dbraw/zinc/79/21/39/374792139.db2.gz KEWAYQGAAQXGHA-CQSZACIVSA-N 1 2 267.300 1.782 50 0 CDAALO COC(=O)[C@@]1(F)CC[N@@H+](Cc2ccc(OC)cc2)C1 ZINC000093888051 374792145 /nfs/dbraw/zinc/79/21/45/374792145.db2.gz KEWAYQGAAQXGHA-CQSZACIVSA-N 1 2 267.300 1.782 50 0 CDAALO O=S(=O)(Cc1ccc(F)cc1)NCCCn1cc[nH+]c1 ZINC000095348774 374884322 /nfs/dbraw/zinc/88/43/22/374884322.db2.gz CXOGNOILRLZYAS-UHFFFAOYSA-N 1 2 297.355 1.532 50 0 CDAALO O=C(NC[C@@]1([NH+]2CCOCC2)CCSC1)c1ccco1 ZINC000031941705 375855385 /nfs/dbraw/zinc/85/53/85/375855385.db2.gz NUDVFVYZMMFZAE-AWEZNQCLSA-N 1 2 296.392 1.217 50 0 CDAALO O=C(Cn1cc[nH+]c1)N1CCC(c2ccccc2)=N1 ZINC000032860171 377421067 /nfs/dbraw/zinc/42/10/67/377421067.db2.gz RYZQQWVIDMWMMW-UHFFFAOYSA-N 1 2 254.293 1.520 50 0 CDAALO COc1ccc(C(=O)OCC[NH+]2CCOCC2)cc1OC ZINC000019300792 256873890 /nfs/dbraw/zinc/87/38/90/256873890.db2.gz BWAUJGSIWKUSML-UHFFFAOYSA-N 1 2 295.335 1.193 50 0 CDAALO O=C(N[C@H]1CCC[C@@H]1CCO)c1ccc2[nH+]ccn2c1 ZINC000189196881 391314067 /nfs/dbraw/zinc/31/40/67/391314067.db2.gz KYTRKZDHWIWYTP-YPMHNXCESA-N 1 2 273.336 1.615 50 0 CDAALO Cc1cc(N)nc(S[C@@H](C)C(=O)NC2CCCC2)[nH+]1 ZINC000007048996 392502825 /nfs/dbraw/zinc/50/28/25/392502825.db2.gz VIAQIIZLRVBXKO-VIFPVBQESA-N 1 2 280.397 1.907 50 0 CDAALO C[C@@H]1CCCC[N@@H+]1CC(=O)Nc1sccc1C(N)=O ZINC000007486672 170287087 /nfs/dbraw/zinc/28/70/87/170287087.db2.gz XNQZJCCVIMFDGA-SECBINFHSA-N 1 2 281.381 1.660 50 0 CDAALO C[C@@H]1CCCC[N@H+]1CC(=O)Nc1sccc1C(N)=O ZINC000007486672 170287088 /nfs/dbraw/zinc/28/70/88/170287088.db2.gz XNQZJCCVIMFDGA-SECBINFHSA-N 1 2 281.381 1.660 50 0 CDAALO CC[N@H+](CC(=O)Nc1ccccc1)CC(=O)NC(C)(C)C ZINC000007684664 170297173 /nfs/dbraw/zinc/29/71/73/170297173.db2.gz XJDLRGONAMEDAD-UHFFFAOYSA-N 1 2 291.395 1.862 50 0 CDAALO CC[N@@H+](CC(=O)Nc1ccccc1)CC(=O)NC(C)(C)C ZINC000007684664 170297174 /nfs/dbraw/zinc/29/71/74/170297174.db2.gz XJDLRGONAMEDAD-UHFFFAOYSA-N 1 2 291.395 1.862 50 0 CDAALO COc1ccc(OC)c([C@@H]2CCC[N@@H+]2CC(N)=O)c1 ZINC000007716395 170299036 /nfs/dbraw/zinc/29/90/36/170299036.db2.gz ZAFPVBVSTWKQOY-LBPRGKRZSA-N 1 2 264.325 1.326 50 0 CDAALO COc1ccc(OC)c([C@@H]2CCC[N@H+]2CC(N)=O)c1 ZINC000007716395 170299037 /nfs/dbraw/zinc/29/90/37/170299037.db2.gz ZAFPVBVSTWKQOY-LBPRGKRZSA-N 1 2 264.325 1.326 50 0 CDAALO Cc1[nH+]ccn1CCNC(=O)c1[nH]nc2c1CCCC2 ZINC000020777181 171272102 /nfs/dbraw/zinc/27/21/02/171272102.db2.gz GGNCTXLGAGGMNV-UHFFFAOYSA-N 1 2 273.340 1.223 50 0 CDAALO CC(=O)c1cc(C(=O)NCCc2c[nH+]c[nH]2)cs1 ZINC000020855022 171275938 /nfs/dbraw/zinc/27/59/38/171275938.db2.gz SHRGPFTYRQCPGZ-UHFFFAOYSA-N 1 2 263.322 1.646 50 0 CDAALO CC(=O)c1cc(C(=O)NCCc2c[nH]c[nH+]2)cs1 ZINC000020855022 171275940 /nfs/dbraw/zinc/27/59/40/171275940.db2.gz SHRGPFTYRQCPGZ-UHFFFAOYSA-N 1 2 263.322 1.646 50 0 CDAALO O[C@@H]1CCC[N@H+](Cc2nc(-c3ccsc3)no2)C1 ZINC000020942070 171282308 /nfs/dbraw/zinc/28/23/08/171282308.db2.gz TZHOOQDDBXWJTG-SNVBAGLBSA-N 1 2 265.338 1.755 50 0 CDAALO O[C@@H]1CCC[N@@H+](Cc2nc(-c3ccsc3)no2)C1 ZINC000020942070 171282310 /nfs/dbraw/zinc/28/23/10/171282310.db2.gz TZHOOQDDBXWJTG-SNVBAGLBSA-N 1 2 265.338 1.755 50 0 CDAALO COC(=O)[C@](C)([NH3+])c1cccc(Br)c1 ZINC000037459668 173224154 /nfs/dbraw/zinc/22/41/54/173224154.db2.gz SBLKKJBRKIWUQH-SNVBAGLBSA-N 1 2 258.115 1.796 50 0 biogenic CDAALO O=C(NCCc1c[nH+]c[nH]1)c1ccc2c(c1)NC(=O)CO2 ZINC000078723279 177375876 /nfs/dbraw/zinc/37/58/76/177375876.db2.gz VUZLVDJIYYTPHE-UHFFFAOYSA-N 1 2 286.291 1.363 50 0 CDAALO O=C(NCCc1c[nH]c[nH+]1)c1ccc2c(c1)NC(=O)CO2 ZINC000078723279 177375877 /nfs/dbraw/zinc/37/58/77/177375877.db2.gz VUZLVDJIYYTPHE-UHFFFAOYSA-N 1 2 286.291 1.363 50 0 CDAALO Cc1cn2c([nH+]1)CC[C@@H](NC(=O)c1cc(C)on1)C2 ZINC000097198973 279001452 /nfs/dbraw/zinc/00/14/52/279001452.db2.gz KGCUKGWIUUXPDB-SNVBAGLBSA-N 1 2 260.297 1.233 50 0 CDAALO CNc1ncccc1C(=O)N[C@H](c1[nH+]ccn1C)C(C)C ZINC000534580415 328311427 /nfs/dbraw/zinc/31/14/27/328311427.db2.gz SFRUYZJRWSIEHM-LBPRGKRZSA-N 1 2 287.367 1.984 50 0 CDAALO FC(F)C1CCN(c2nc[nH+]c3c2OCCN3)CC1 ZINC000665707371 482558070 /nfs/dbraw/zinc/55/80/70/482558070.db2.gz PBTSKESIUDKIDR-UHFFFAOYSA-N 1 2 270.283 1.762 50 0 CDAALO FC(F)C1CCN(c2[nH+]cnc3c2OCCN3)CC1 ZINC000665707371 482558074 /nfs/dbraw/zinc/55/80/74/482558074.db2.gz PBTSKESIUDKIDR-UHFFFAOYSA-N 1 2 270.283 1.762 50 0 CDAALO Cc1c[nH]c(CN2CCN(C(=O)CC(C)C)CC2)[nH+]1 ZINC000670443467 482988867 /nfs/dbraw/zinc/98/88/67/482988867.db2.gz VEPMXKZUWXVVHY-UHFFFAOYSA-N 1 2 264.373 1.408 50 0 CDAALO CCc1nnc(C[N@@H+]2CC[C@](O)(c3ccccc3)C2)[nH]1 ZINC000670452697 483023830 /nfs/dbraw/zinc/02/38/30/483023830.db2.gz AISOBDWYWFTNHB-OAHLLOKOSA-N 1 2 272.352 1.461 50 0 CDAALO CCc1nnc(C[N@H+]2CC[C@](O)(c3ccccc3)C2)[nH]1 ZINC000670452697 483023834 /nfs/dbraw/zinc/02/38/34/483023834.db2.gz AISOBDWYWFTNHB-OAHLLOKOSA-N 1 2 272.352 1.461 50 0 CDAALO Cc1nnc(C[NH+]2CCC3(CCC(=O)NC3)CC2)s1 ZINC000670453630 483028604 /nfs/dbraw/zinc/02/86/04/483028604.db2.gz OHJUZRIRFZSWLU-UHFFFAOYSA-N 1 2 280.397 1.339 50 0 CDAALO CC[C@H](NC(=O)Cn1cc(C)cn1)c1[nH]cc(C)[nH+]1 ZINC000670467181 483057491 /nfs/dbraw/zinc/05/74/91/483057491.db2.gz PINDDJHQRSAQOA-NSHDSACASA-N 1 2 261.329 1.491 50 0 CDAALO CC(C)[C@@H](CO)Nc1cc(N2CCCCC2)nc[nH+]1 ZINC000065399266 519795921 /nfs/dbraw/zinc/79/59/21/519795921.db2.gz IVLXWRNHVRFDNA-GFCCVEGCSA-N 1 2 264.373 1.896 50 0 CDAALO CC(C)[C@@H](CO)Nc1cc(N2CCCCC2)[nH+]cn1 ZINC000065399266 519795922 /nfs/dbraw/zinc/79/59/22/519795922.db2.gz IVLXWRNHVRFDNA-GFCCVEGCSA-N 1 2 264.373 1.896 50 0 CDAALO CC(C)CO[C@@H]1CCN(C(=O)NCc2[nH+]ccn2C)C1 ZINC000096468400 528125666 /nfs/dbraw/zinc/12/56/66/528125666.db2.gz BHKWDQXNRBYARY-GFCCVEGCSA-N 1 2 280.372 1.377 50 0 CDAALO C[N@@H+]1CCN(S(=O)(=O)c2cccnc2)C[C@@H]1C(C)(C)C ZINC000874435075 632390345 /nfs/dbraw/zinc/39/03/45/632390345.db2.gz KYDCCKBHOFCUSW-CYBMUJFWSA-N 1 2 297.424 1.432 50 0 CDAALO C[N@H+]1CCN(S(=O)(=O)c2cccnc2)C[C@@H]1C(C)(C)C ZINC000874435075 632390351 /nfs/dbraw/zinc/39/03/51/632390351.db2.gz KYDCCKBHOFCUSW-CYBMUJFWSA-N 1 2 297.424 1.432 50 0 CDAALO CC[C@@H](C)Nc1nc(Nn2cnnc2)nc(NC(C)C)[nH+]1 ZINC000004947272 693011365 /nfs/dbraw/zinc/01/13/65/693011365.db2.gz PCEIKLQJDMJQGA-SECBINFHSA-N 1 2 291.363 1.369 50 0 CDAALO CNCc1nnc(NCC[N@@H+]2CCc3ccccc3C2)o1 ZINC001772706794 1159441771 /nfs/dbraw/zinc/44/17/71/1159441771.db2.gz MKPNKDIVKOQREV-UHFFFAOYSA-N 1 2 287.367 1.259 50 0 CDAALO CNCc1nnc(NCC[N@H+]2CCc3ccccc3C2)o1 ZINC001772706794 1159441774 /nfs/dbraw/zinc/44/17/74/1159441774.db2.gz MKPNKDIVKOQREV-UHFFFAOYSA-N 1 2 287.367 1.259 50 0 CDAALO CCc1nnc(C(=O)N2C[C@@H](C)[N@H+](C)C[C@H]2C)s1 ZINC000585135332 1164216135 /nfs/dbraw/zinc/21/61/35/1164216135.db2.gz BYJMTCUTUQLFBD-RKDXNWHRSA-N 1 2 268.386 1.265 50 0 CDAALO CCc1nnc(C(=O)N2C[C@@H](C)[N@@H+](C)C[C@H]2C)s1 ZINC000585135332 1164216143 /nfs/dbraw/zinc/21/61/43/1164216143.db2.gz BYJMTCUTUQLFBD-RKDXNWHRSA-N 1 2 268.386 1.265 50 0 CDAALO CCc1ccc(C[N@H+](C)Cc2cc(=O)c(OC)c[nH]2)nc1 ZINC001704348783 1177697900 /nfs/dbraw/zinc/69/79/00/1177697900.db2.gz CFICWPDMFOCSNZ-UHFFFAOYSA-N 1 2 287.363 1.973 50 0 CDAALO CCc1ccc(C[N@@H+](C)Cc2cc(=O)c(OC)c[nH]2)nc1 ZINC001704348783 1177697903 /nfs/dbraw/zinc/69/79/03/1177697903.db2.gz CFICWPDMFOCSNZ-UHFFFAOYSA-N 1 2 287.363 1.973 50 0 CDAALO C[C@H](c1ccccn1)[N@H+](C)CC(=O)Nc1ccn(C)n1 ZINC001704352586 1177699153 /nfs/dbraw/zinc/69/91/53/1177699153.db2.gz ACNIRVLYSFRFDQ-LLVKDONJSA-N 1 2 273.340 1.447 50 0 CDAALO C[C@H](c1ccccn1)[N@@H+](C)CC(=O)Nc1ccn(C)n1 ZINC001704352586 1177699158 /nfs/dbraw/zinc/69/91/58/1177699158.db2.gz ACNIRVLYSFRFDQ-LLVKDONJSA-N 1 2 273.340 1.447 50 0 CDAALO O=C1C[C@@H](c2[nH]cc[nH+]2)C2=C(c3ccccc3)NNC2=N1 ZINC000198206345 906143162 /nfs/dbraw/zinc/14/31/62/906143162.db2.gz DHMFHXRBFSDVLN-SNVBAGLBSA-N 1 2 279.303 1.341 50 0 CDAALO COc1ccccc1Cc1nnc(C[NH2+]C2CC2)[nH]1 ZINC000824821919 925836870 /nfs/dbraw/zinc/83/68/70/925836870.db2.gz ZTFAYMJJEUDFNF-UHFFFAOYSA-N 1 2 258.325 1.656 50 0 CDAALO COc1ccccc1Cc1n[nH]c(C[NH2+]C2CC2)n1 ZINC000824821919 925836873 /nfs/dbraw/zinc/83/68/73/925836873.db2.gz ZTFAYMJJEUDFNF-UHFFFAOYSA-N 1 2 258.325 1.656 50 0 CDAALO CCCOc1ccc(OCC[N@@H+]2C[C@@H](O)[C@H](F)C2)cc1 ZINC001506414226 975154597 /nfs/dbraw/zinc/15/45/97/975154597.db2.gz NADRLBUTSSARLO-HUUCEWRRSA-N 1 2 283.343 1.869 50 0 CDAALO CCCOc1ccc(OCC[N@H+]2C[C@@H](O)[C@H](F)C2)cc1 ZINC001506414226 975154600 /nfs/dbraw/zinc/15/46/00/975154600.db2.gz NADRLBUTSSARLO-HUUCEWRRSA-N 1 2 283.343 1.869 50 0 CDAALO COc1ccc([S@@](=O)Cc2[nH+]ccn2C)cc1OC ZINC000096466708 230378554 /nfs/dbraw/zinc/37/85/54/230378554.db2.gz RIGITUVIINATLU-LJQANCHMSA-N 1 2 280.349 1.745 50 0 CDAALO Cc1nnsc1C[N@@H+](C)Cc1ccc(N(C)C)nc1 ZINC000220631636 230397817 /nfs/dbraw/zinc/39/78/17/230397817.db2.gz MDVDWDSAOGMRDL-UHFFFAOYSA-N 1 2 277.397 1.940 50 0 CDAALO 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257.341 1.888 50 0 CDAALO CNC(=O)[C@@H]1CCCC[N@@H+]1Cc1ccnc(C(C)C)n1 ZINC000215390127 358887219 /nfs/dbraw/zinc/88/72/19/358887219.db2.gz FTQVCYLVYIAVKD-ZDUSSCGKSA-N 1 2 276.384 1.701 50 0 CDAALO CNC(=O)[C@@H]1CCCC[N@H+]1Cc1ccnc(C(C)C)n1 ZINC000215390127 358887222 /nfs/dbraw/zinc/88/72/22/358887222.db2.gz FTQVCYLVYIAVKD-ZDUSSCGKSA-N 1 2 276.384 1.701 50 0 CDAALO C[N@@H+]1Cc2cccn2C[C@@H]1CNC(=O)NC1CCCCC1 ZINC000257176165 359067017 /nfs/dbraw/zinc/06/70/17/359067017.db2.gz CEEIVDVEEAKOLH-HNNXBMFYSA-N 1 2 290.411 1.934 50 0 CDAALO C[N@H+]1Cc2cccn2C[C@@H]1CNC(=O)NC1CCCCC1 ZINC000257176165 359067020 /nfs/dbraw/zinc/06/70/20/359067020.db2.gz CEEIVDVEEAKOLH-HNNXBMFYSA-N 1 2 290.411 1.934 50 0 CDAALO COCCN1C[C@H](Cc2ccc(C)[nH+]c2C)CC1=O ZINC000218796356 359065620 /nfs/dbraw/zinc/06/56/20/359065620.db2.gz BBIYVVSTTPRXHN-CYBMUJFWSA-N 1 2 262.353 1.736 50 0 CDAALO CCN(Cc1[nH+]ccn1C)C(=O)c1cccc(C)n1 ZINC000222371385 359336924 /nfs/dbraw/zinc/33/69/24/359336924.db2.gz LSNNGZOKXIJVBQ-UHFFFAOYSA-N 1 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MEDOBVKNTAWSOC-QADGWQRPSA-N 1 2 265.328 1.921 50 0 CDAALO Cc1nnc(C[NH+]2CCC(C(=O)N3CCCC3)CC2)s1 ZINC000299758900 372746999 /nfs/dbraw/zinc/74/69/99/372746999.db2.gz LMOYOMLBRHISEC-UHFFFAOYSA-N 1 2 294.424 1.681 50 0 CDAALO c1cnc(NCc2cc[nH+]c(N3CCOCC3)c2)cn1 ZINC000192903567 373639787 /nfs/dbraw/zinc/63/97/87/373639787.db2.gz ZLZUELIUJVHFHA-UHFFFAOYSA-N 1 2 271.324 1.320 50 0 CDAALO COc1ccc([C@H](CN(C)C)[NH2+]Cc2cnnn2C)cc1 ZINC000253416410 373725821 /nfs/dbraw/zinc/72/58/21/373725821.db2.gz APVWDOHFFPDSSY-HNNXBMFYSA-N 1 2 289.383 1.216 50 0 CDAALO CNc1ccc(C(=O)N2CCC[C@H](Cn3cc[nH+]c3)C2)cn1 ZINC000019791478 374791137 /nfs/dbraw/zinc/79/11/37/374791137.db2.gz PRSKMUQLPIYMNU-CYBMUJFWSA-N 1 2 299.378 1.872 50 0 CDAALO Cc1nc(C[N@@H+]2CCCN(C(N)=O)CC2)nc2ccccc12 ZINC000095430659 374932512 /nfs/dbraw/zinc/93/25/12/374932512.db2.gz JHXWDMLTZAGXKP-UHFFFAOYSA-N 1 2 299.378 1.525 50 0 CDAALO Cc1nc(C[N@H+]2CCCN(C(N)=O)CC2)nc2ccccc12 ZINC000095430659 374932515 /nfs/dbraw/zinc/93/25/15/374932515.db2.gz JHXWDMLTZAGXKP-UHFFFAOYSA-N 1 2 299.378 1.525 50 0 CDAALO Cc1nn(CCO)c(NCc2cn3ccccc3[nH+]2)c1C ZINC000095452125 374951819 /nfs/dbraw/zinc/95/18/19/374951819.db2.gz FMZXCZQNFVMBOF-UHFFFAOYSA-N 1 2 285.351 1.752 50 0 CDAALO OCCn1ncc2c1nc[nH+]c2NCCc1cccs1 ZINC000097199845 375154333 /nfs/dbraw/zinc/15/43/33/375154333.db2.gz QBVKXDXBGYNQSD-UHFFFAOYSA-N 1 2 289.364 1.535 50 0 CDAALO O=C(NC1CC1)[C@H](c1ccccc1)N1CCn2cc[nH+]c2C1 ZINC000097201553 375154348 /nfs/dbraw/zinc/15/43/48/375154348.db2.gz CFPMJLHAIXOHBW-INIZCTEOSA-N 1 2 296.374 1.719 50 0 CDAALO C[C@@H](c1cccnc1)[NH+]1CCN([C@H]2CCOC2=O)CC1 ZINC000096424342 390516185 /nfs/dbraw/zinc/51/61/85/390516185.db2.gz ZRHCWBBWGNFIDA-JSGCOSHPSA-N 1 2 275.352 1.076 50 0 CDAALO Cn1cc[nH+]c1CN1CCN(c2ccccc2)C(=O)C1 ZINC000082108250 135004518 /nfs/dbraw/zinc/00/45/18/135004518.db2.gz QHWUDYWPDQLWPJ-UHFFFAOYSA-N 1 2 270.336 1.269 50 0 CDAALO Cc1noc([C@@H]2COCCN2c2cc[nH+]c(C(C)C)n2)n1 ZINC000104402574 397942558 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171272586 /nfs/dbraw/zinc/27/25/86/171272586.db2.gz OUOIVQCFBYONIT-AWEZNQCLSA-N 1 2 280.437 1.907 50 0 CDAALO CSc1cccc(C[N@H+]2CCN(C)[C@@H](CCO)C2)c1 ZINC000020781211 171272587 /nfs/dbraw/zinc/27/25/87/171272587.db2.gz OUOIVQCFBYONIT-AWEZNQCLSA-N 1 2 280.437 1.907 50 0 CDAALO CCN1CC[NH+](C[C@@H](O)COc2ccccc2OC)CC1 ZINC000020819728 171273602 /nfs/dbraw/zinc/27/36/02/171273602.db2.gz LTVGEDJHAVOKEW-CQSZACIVSA-N 1 2 294.395 1.072 50 0 CDAALO O=C(c1ccco1)N1CC[NH+](CCc2ccccn2)CC1 ZINC000020897229 171278225 /nfs/dbraw/zinc/27/82/25/171278225.db2.gz JZIFQDKDDQBQDQ-UHFFFAOYSA-N 1 2 285.347 1.675 50 0 CDAALO Cc1cc(C(=O)NCC[NH+]2CCOCC2)c2ccccc2n1 ZINC000021554696 171316705 /nfs/dbraw/zinc/31/67/05/171316705.db2.gz PPWLZRSUBVSWRX-UHFFFAOYSA-N 1 2 299.374 1.605 50 0 CDAALO COC(=O)[C@@H]([NH3+])Cc1sccc1Br ZINC000044327636 175163314 /nfs/dbraw/zinc/16/33/14/175163314.db2.gz IPYGPENSQOQONT-LURJTMIESA-N 1 2 264.144 1.553 50 0 CDAALO NC(=O)COc1ccc(-c2[nH+]ccn2CC(F)(F)F)cc1 ZINC000071708161 176248666 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327173394 /nfs/dbraw/zinc/17/33/94/327173394.db2.gz AYTLRUGXSCLMEO-CQSZACIVSA-N 1 2 299.378 1.648 50 0 CDAALO C[NH+](C)Cc1nnc(NCc2cc(C(C)(C)C)n[nH]2)o1 ZINC001772710422 1159444351 /nfs/dbraw/zinc/44/43/51/1159444351.db2.gz VFPLLXZZPDKZEO-UHFFFAOYSA-N 1 2 278.360 1.764 50 0 CDAALO Cc1nccc([C@H]2CCC[N@@H+](Cc3cn(C)nn3)C2)n1 ZINC000677761291 482267987 /nfs/dbraw/zinc/26/79/87/482267987.db2.gz KUBNKYKPLYMEGO-LBPRGKRZSA-N 1 2 272.356 1.293 50 0 CDAALO Cc1nccc([C@H]2CCC[N@H+](Cc3cn(C)nn3)C2)n1 ZINC000677761291 482267993 /nfs/dbraw/zinc/26/79/93/482267993.db2.gz KUBNKYKPLYMEGO-LBPRGKRZSA-N 1 2 272.356 1.293 50 0 CDAALO COc1cccc([C@H]2CC(=O)Nc3[nH+]c(N)nc(N)c32)c1 ZINC000670416183 482928621 /nfs/dbraw/zinc/92/86/21/482928621.db2.gz WOUUHTAACCQGHY-SECBINFHSA-N 1 2 285.307 1.124 50 0 CDAALO Nc1ncc(C[N@@H+]2CCC[C@H](c3ccn[nH]3)C2)s1 ZINC000670462605 483050914 /nfs/dbraw/zinc/05/09/14/483050914.db2.gz BEPHRERMIJPLCD-VIFPVBQESA-N 1 2 263.370 1.828 50 0 CDAALO Nc1ncc(C[N@H+]2CCC[C@H](c3ccn[nH]3)C2)s1 ZINC000670462605 483050918 /nfs/dbraw/zinc/05/09/18/483050918.db2.gz BEPHRERMIJPLCD-VIFPVBQESA-N 1 2 263.370 1.828 50 0 CDAALO Cn1cc[nH+]c1CNC(=O)NC[C@H]1CCCS1 ZINC000096461975 534790073 /nfs/dbraw/zinc/79/00/73/534790073.db2.gz BJQOKDFYPASGJB-SECBINFHSA-N 1 2 254.359 1.115 50 0 CDAALO CC(=O)c1[nH]c(C)c(C(=O)NCCc2[nH]cc[nH+]2)c1C ZINC000952971662 614244326 /nfs/dbraw/zinc/24/43/26/614244326.db2.gz TVTJJCVQMQDGSV-UHFFFAOYSA-N 1 2 274.324 1.530 50 0 CDAALO Cc1cc(C(N)=O)c(N[C@@H]2c3ccccc3C[C@H]2O)[nH+]c1C ZINC001704327887 1177689476 /nfs/dbraw/zinc/68/94/76/1177689476.db2.gz UNKKWDQQCBYGLJ-HUUCEWRRSA-N 1 2 297.358 1.868 50 0 CDAALO O=c1ncc(-c2cccc(C[NH+]3CCOCC3)c2)c[nH]1 ZINC000200575473 929268666 /nfs/dbraw/zinc/26/86/66/929268666.db2.gz WOGCXURKNAUTEG-UHFFFAOYSA-N 1 2 271.320 1.269 50 0 CDAALO O=C(c1ccco1)N1CCC[C@@H](Nc2cc[nH+]cc2F)C1 ZINC001529168266 969001302 /nfs/dbraw/zinc/00/13/02/969001302.db2.gz ZIBZNELRUWZMDP-LLVKDONJSA-N 1 2 289.310 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/nfs/dbraw/zinc/42/54/12/358425412.db2.gz KXCWPPQBHIBCNO-OAHLLOKOSA-N 1 2 276.380 1.660 50 0 CDAALO CCc1cc(N[C@H](COC)c2ccnn2C)nc[nH+]1 ZINC000095360368 358684519 /nfs/dbraw/zinc/68/45/19/358684519.db2.gz HNHZSIUNQVRJTB-LLVKDONJSA-N 1 2 261.329 1.572 50 0 CDAALO Nc1cc(N2CCC(CCn3cccn3)CC2)[nH+]cn1 ZINC000096152999 358710269 /nfs/dbraw/zinc/71/02/69/358710269.db2.gz FPJZFTRYYMPZIJ-UHFFFAOYSA-N 1 2 272.356 1.562 50 0 CDAALO Nc1ccc(-c2cncc(C(=O)N3CCCCC3)n2)c[nH+]1 ZINC000097402445 358772786 /nfs/dbraw/zinc/77/27/86/358772786.db2.gz RHUWUSJHQNQOFQ-UHFFFAOYSA-N 1 2 283.335 1.747 50 0 CDAALO Cc1ccc(-c2cc(C(=O)NCCc3c[nH+]c[nH]3)[nH]n2)o1 ZINC000097527394 358782266 /nfs/dbraw/zinc/78/22/66/358782266.db2.gz OIGHKWWIHNYQNJ-UHFFFAOYSA-N 1 2 285.307 1.674 50 0 CDAALO Cc1ccc(-c2cc(C(=O)NCCc3c[nH]c[nH+]3)[nH]n2)o1 ZINC000097527394 358782269 /nfs/dbraw/zinc/78/22/69/358782269.db2.gz OIGHKWWIHNYQNJ-UHFFFAOYSA-N 1 2 285.307 1.674 50 0 CDAALO Cc1[nH+]ccn1CCCNc1ncnc2[nH]cnc21 ZINC000032517841 359222568 /nfs/dbraw/zinc/22/25/68/359222568.db2.gz PWNJYJWOHVLCHB-UHFFFAOYSA-N 1 2 257.301 1.360 50 0 CDAALO CCOC(C)(C)C(=O)N[C@@H](CC)Cn1cc[nH+]c1 ZINC000223234101 359409958 /nfs/dbraw/zinc/40/99/58/359409958.db2.gz JYVKOACZSUQSMS-NSHDSACASA-N 1 2 253.346 1.593 50 0 CDAALO CNC(=O)NC[C@@H](c1ccc(C)s1)[NH+]1CCOCC1 ZINC000176925633 189014789 /nfs/dbraw/zinc/01/47/89/189014789.db2.gz OALUEFQGXQTDPA-NSHDSACASA-N 1 2 283.397 1.359 50 0 CDAALO Cc1cn(CCNc2cc([C@H]3CCOC3)[nH+]c(C)n2)nn1 ZINC000299791548 200876591 /nfs/dbraw/zinc/87/65/91/200876591.db2.gz GXWQGUYHIDQKJI-LBPRGKRZSA-N 1 2 288.355 1.301 50 0 CDAALO CCOC(=O)C[NH+]1CCC(Oc2ccc(C)cn2)CC1 ZINC000182843481 189336713 /nfs/dbraw/zinc/33/67/13/189336713.db2.gz ZOODKTDYJVNEEK-UHFFFAOYSA-N 1 2 278.352 1.796 50 0 CDAALO NC(=O)CC[C@H]1CCCN(c2cc[nH+]cc2F)C1 ZINC000641335011 365334403 /nfs/dbraw/zinc/33/44/03/365334403.db2.gz FNAXZAYGSRGAGT-SNVBAGLBSA-N 1 2 251.305 1.703 50 0 CDAALO Cc1nccnc1NCc1cc[nH+]c(N2CCOCC2)c1 ZINC000290464086 369918376 /nfs/dbraw/zinc/91/83/76/369918376.db2.gz FTUVKEYROBSXPQ-UHFFFAOYSA-N 1 2 285.351 1.629 50 0 CDAALO CC[N@H+](CC(=O)N1CCCC[C@@H]1c1nnc[nH]1)C1CC1 ZINC000096494452 284387649 /nfs/dbraw/zinc/38/76/49/284387649.db2.gz ATRVYFOJZRBGPX-GFCCVEGCSA-N 1 2 277.372 1.343 50 0 CDAALO CC[N@@H+](CC(=O)N1CCCC[C@@H]1c1nnc[nH]1)C1CC1 ZINC000096494452 284387651 /nfs/dbraw/zinc/38/76/51/284387651.db2.gz ATRVYFOJZRBGPX-GFCCVEGCSA-N 1 2 277.372 1.343 50 0 CDAALO COCC(=O)N1CCCn2cc[nH+]c2[C@@H]1C(C)C ZINC000253399231 373685940 /nfs/dbraw/zinc/68/59/40/373685940.db2.gz CRUXUQYHOQVUNI-LBPRGKRZSA-N 1 2 251.330 1.459 50 0 CDAALO CCCCS(=O)(=O)N1CC[C@H](Oc2cc[nH+]cc2)C1 ZINC000151126028 374134109 /nfs/dbraw/zinc/13/41/09/374134109.db2.gz CJGNOOIAXKWKMF-ZDUSSCGKSA-N 1 2 284.381 1.665 50 0 CDAALO C[C@@H](Sc1ccccn1)C(=O)NCCc1[nH]cc[nH+]1 ZINC000175834574 296213679 /nfs/dbraw/zinc/21/36/79/296213679.db2.gz KFARBGIMCMZGBJ-SNVBAGLBSA-N 1 2 276.365 1.644 50 0 CDAALO C[N@H+](CC[C@H]1CCS(=O)(=O)C1)Cc1cscn1 ZINC000670457486 483037287 /nfs/dbraw/zinc/03/72/87/483037287.db2.gz UOHCCSDVIOXDHS-JTQLQIEISA-N 1 2 274.411 1.400 50 0 CDAALO C[N@@H+](CC[C@H]1CCS(=O)(=O)C1)Cc1cscn1 ZINC000670457486 483037291 /nfs/dbraw/zinc/03/72/91/483037291.db2.gz UOHCCSDVIOXDHS-JTQLQIEISA-N 1 2 274.411 1.400 50 0 CDAALO CCOC(=O)CN(CC(C)C)C(=O)CCCn1cc[nH+]c1 ZINC000095393326 374899671 /nfs/dbraw/zinc/89/96/71/374899671.db2.gz KETIOADJQVSFOB-UHFFFAOYSA-N 1 2 295.383 1.711 50 0 CDAALO CCCC(=O)Nc1c[nH+]c(N2CCOCC2)nc1N(C)C ZINC000096121413 375058354 /nfs/dbraw/zinc/05/83/54/375058354.db2.gz HEULRPAVLBTBLO-UHFFFAOYSA-N 1 2 293.371 1.118 50 0 CDAALO C/C(=C/C(=O)NCCc1ccccn1)C[NH+]1CCOCC1 ZINC000606445144 375825839 /nfs/dbraw/zinc/82/58/39/375825839.db2.gz FHCCURIIYGAUBF-OWBHPGMISA-N 1 2 289.379 1.019 50 0 CDAALO CCc1nc(CN2CC[N@H+](C)C[C@H]2c2ccccc2)n[nH]1 ZINC000249367329 377424785 /nfs/dbraw/zinc/42/47/85/377424785.db2.gz VLCGQTNDNJYKNU-AWEZNQCLSA-N 1 2 285.395 1.856 50 0 CDAALO CCc1nc(CN2CC[N@@H+](C)C[C@H]2c2ccccc2)n[nH]1 ZINC000249367329 377424797 /nfs/dbraw/zinc/42/47/97/377424797.db2.gz VLCGQTNDNJYKNU-AWEZNQCLSA-N 1 2 285.395 1.856 50 0 CDAALO Cn1ccnc1C[N@H+](C)CCCNC(=O)OC(C)(C)C ZINC000096412982 390511329 /nfs/dbraw/zinc/51/13/29/390511329.db2.gz LALPLFGIRYVLRC-UHFFFAOYSA-N 1 2 282.388 1.767 50 0 CDAALO Cn1ccnc1C[N@@H+](C)CCCNC(=O)OC(C)(C)C ZINC000096412982 390511331 /nfs/dbraw/zinc/51/13/31/390511331.db2.gz LALPLFGIRYVLRC-UHFFFAOYSA-N 1 2 282.388 1.767 50 0 CDAALO Cn1cc(C(=O)NCc2[nH+]ccn2Cc2ccccc2)cn1 ZINC000096431609 390520504 /nfs/dbraw/zinc/52/05/04/390520504.db2.gz VQZGAGHJEXZOPB-UHFFFAOYSA-N 1 2 295.346 1.595 50 0 CDAALO Cc1ccc(S(=O)(=O)Cc2c[nH+]cn2C)cc1 ZINC000075109667 390666301 /nfs/dbraw/zinc/66/63/01/390666301.db2.gz CDOUSVGZOISZHP-UHFFFAOYSA-N 1 2 250.323 1.702 50 0 CDAALO Cc1cc2ccccc2[nH+]c1N1CCS(=O)(=O)CC1 ZINC000096480984 292021242 /nfs/dbraw/zinc/02/12/42/292021242.db2.gz YMRZWXBXQOJVAH-UHFFFAOYSA-N 1 2 276.361 1.778 50 0 CDAALO c1ccc2c(c1)[nH+]c1n2CN(C[C@@H]2CCCO2)CN1 ZINC000000543533 296626850 /nfs/dbraw/zinc/62/68/50/296626850.db2.gz YNGKFLJVQDOSFY-NSHDSACASA-N 1 2 258.325 1.858 50 0 CDAALO Cc1[nH+]c2ccccc2n1CC(=O)NC[C@H]1CCCO1 ZINC000005627994 170121460 /nfs/dbraw/zinc/12/14/60/170121460.db2.gz NXPJSJKNCAIJGQ-GFCCVEGCSA-N 1 2 273.336 1.640 50 0 CDAALO Cc1ccc(C[N@H+](C)CC(=O)Nc2cc(C)on2)o1 ZINC000007974623 170310929 /nfs/dbraw/zinc/31/09/29/170310929.db2.gz QLDZENZFNZXLLJ-UHFFFAOYSA-N 1 2 263.297 1.955 50 0 CDAALO Cc1ccc(C[N@@H+](C)CC(=O)Nc2cc(C)on2)o1 ZINC000007974623 170310930 /nfs/dbraw/zinc/31/09/30/170310930.db2.gz QLDZENZFNZXLLJ-UHFFFAOYSA-N 1 2 263.297 1.955 50 0 CDAALO C[NH+](C)Cc1nnnn1-c1cccc(C(F)(F)F)c1 ZINC000009553577 170381146 /nfs/dbraw/zinc/38/11/46/170381146.db2.gz UMCJBWQALCWIJU-UHFFFAOYSA-N 1 2 271.246 1.743 50 0 CDAALO Cn1c(CC[N@@H+]2C[C@H](F)C[C@H]2C(N)=O)nc2ccccc21 ZINC000284666323 196106983 /nfs/dbraw/zinc/10/69/83/196106983.db2.gz DMGITWJKKNVKNP-MFKMUULPSA-N 1 2 290.342 1.014 50 0 CDAALO Cn1c(CC[N@H+]2C[C@H](F)C[C@H]2C(N)=O)nc2ccccc21 ZINC000284666323 196106984 /nfs/dbraw/zinc/10/69/84/196106984.db2.gz DMGITWJKKNVKNP-MFKMUULPSA-N 1 2 290.342 1.014 50 0 CDAALO C[C@@H](NC(=O)C(=S)N1CC[NH+](C)CC1)c1ccccc1 ZINC000020481451 171222502 /nfs/dbraw/zinc/22/25/02/171222502.db2.gz MLGHJGSOPXDFRY-GFCCVEGCSA-N 1 2 291.420 1.439 50 0 CDAALO C[C@H]1C[NH+](CCOc2ccccc2C=O)C[C@H](C)O1 ZINC000020652941 171268741 /nfs/dbraw/zinc/26/87/41/171268741.db2.gz MEFQSSDZWAILIF-STQMWFEESA-N 1 2 263.337 1.987 50 0 CDAALO CC(C)N(C)C(=O)c1cc(C[NH+]2CCC(O)CC2)on1 ZINC000067784222 175791142 /nfs/dbraw/zinc/79/11/42/175791142.db2.gz UGLOWHWNNLFEAD-UHFFFAOYSA-N 1 2 281.356 1.112 50 0 CDAALO Cc1nc(C[N@@H+]2CCC[C@@H](C3(C)OCCO3)C2)no1 ZINC000097086578 424623142 /nfs/dbraw/zinc/62/31/42/424623142.db2.gz PGRNHDOGNPNYEE-LLVKDONJSA-N 1 2 267.329 1.353 50 0 CDAALO Cc1nc(C[N@H+]2CCC[C@@H](C3(C)OCCO3)C2)no1 ZINC000097086578 424623148 /nfs/dbraw/zinc/62/31/48/424623148.db2.gz PGRNHDOGNPNYEE-LLVKDONJSA-N 1 2 267.329 1.353 50 0 CDAALO c1cn(-c2ccc(-c3ccnc4ncnn43)cc2)c[nH+]1 ZINC000001389338 275072382 /nfs/dbraw/zinc/07/23/82/275072382.db2.gz JDOMICGOLUNVAF-UHFFFAOYSA-N 1 2 262.276 1.977 50 0 CDAALO C[C@@H]1CN(C(=O)[C@H]2CCn3cc[nH+]c3C2)C[C@H](C)O1 ZINC000095992233 288002252 /nfs/dbraw/zinc/00/22/52/288002252.db2.gz FDVPKZZOZLWRGS-TUAOUCFPSA-N 1 2 263.341 1.081 50 0 CDAALO CCc1nc(CN(C)C(=O)[C@H]([NH3+])c2cscn2)cs1 ZINC000572397953 294615656 /nfs/dbraw/zinc/61/56/56/294615656.db2.gz SDESARVUZHCOLG-LLVKDONJSA-N 1 2 296.421 1.820 50 0 CDAALO C[C@H](NC(=O)C1(Cn2cc[nH+]c2)CC1)c1cccnc1 ZINC000534590856 328318151 /nfs/dbraw/zinc/31/81/51/328318151.db2.gz CNTXRTSTHCVLIQ-LBPRGKRZSA-N 1 2 270.336 1.936 50 0 CDAALO Cc1cccn2c(CNC(=O)[C@@H]3CCOC3)c[nH+]c12 ZINC000534644254 328330047 /nfs/dbraw/zinc/33/00/47/328330047.db2.gz OXURFBYUONHICQ-LLVKDONJSA-N 1 2 259.309 1.295 50 0 CDAALO CCC[C@@H](NC(=O)c1ccn(C)n1)c1[nH+]ccn1C ZINC000534655892 328339746 /nfs/dbraw/zinc/33/97/46/328339746.db2.gz ZEAZXDVJBXWONB-SNVBAGLBSA-N 1 2 261.329 1.425 50 0 CDAALO CC(C)n1cc[nH+]c1CNC(=O)C[C@H]1CCCOC1 ZINC000534673039 328348564 /nfs/dbraw/zinc/34/85/64/328348564.db2.gz AKSLSUJJFCCBRP-GFCCVEGCSA-N 1 2 265.357 1.897 50 0 CDAALO Cc1cc(C)cc(N2C(=[NH2+])S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000005489656 326815896 /nfs/dbraw/zinc/81/58/96/326815896.db2.gz STNLQAYQLLABKX-RYUDHWBXSA-N 1 2 296.417 1.957 50 0 CDAALO CCC[C@H](NC(=O)c1ccc(=O)[nH]c1)c1[nH+]ccn1C ZINC000219815710 482490950 /nfs/dbraw/zinc/49/09/50/482490950.db2.gz ZAQTYOMMASFMIW-NSHDSACASA-N 1 2 274.324 1.380 50 0 CDAALO CCOc1ccc([C@H]2CC(=O)Nc3[nH+]c(N)nc(N)c32)cc1 ZINC000670416205 482928592 /nfs/dbraw/zinc/92/85/92/482928592.db2.gz ZFABVHMZCWTQFI-SNVBAGLBSA-N 1 2 299.334 1.514 50 0 CDAALO CCn1ccc(C[N@H+]2C[C@H]3CCC[C@@H](C2)NC3=O)n1 ZINC000670439930 482984691 /nfs/dbraw/zinc/98/46/91/482984691.db2.gz UXJQHDMQZUOFSY-NEPJUHHUSA-N 1 2 262.357 1.004 50 0 CDAALO CCn1ccc(C[N@@H+]2C[C@H]3CCC[C@@H](C2)NC3=O)n1 ZINC000670439930 482984698 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/nfs/dbraw/zinc/14/42/04/375144204.db2.gz PYVQOJTXODHXHL-DGCLKSJQSA-N 1 2 283.393 1.943 50 0 CDAALO COC(=O)C[C@@H]1C[N@H+]([C@H](C)Cc2ccsc2)CCO1 ZINC000097084417 375144212 /nfs/dbraw/zinc/14/42/12/375144212.db2.gz PYVQOJTXODHXHL-DGCLKSJQSA-N 1 2 283.393 1.943 50 0 CDAALO CCc1ccc(C(=O)N[C@@H]2CCc3[nH+]ccn3C2)o1 ZINC000097197640 375153437 /nfs/dbraw/zinc/15/34/37/375153437.db2.gz HDPICDAEJXMOQC-SNVBAGLBSA-N 1 2 259.309 1.783 50 0 CDAALO O[C@H](CN1CCn2cc[nH+]c2C1)c1cccc(F)c1 ZINC000097201626 375154218 /nfs/dbraw/zinc/15/42/18/375154218.db2.gz ACPMTDQAFHLCCJ-CYBMUJFWSA-N 1 2 261.300 1.571 50 0 CDAALO CN(C(=O)C[N@@H+]1CCO[C@H]2CCCC[C@@H]21)C1CC1 ZINC000067457300 376695918 /nfs/dbraw/zinc/69/59/18/376695918.db2.gz MPQSJUIHUVUCMZ-STQMWFEESA-N 1 2 252.358 1.251 50 0 CDAALO CN(C(=O)C[N@H+]1CCO[C@H]2CCCC[C@@H]21)C1CC1 ZINC000067457300 376695928 /nfs/dbraw/zinc/69/59/28/376695928.db2.gz MPQSJUIHUVUCMZ-STQMWFEESA-N 1 2 252.358 1.251 50 0 CDAALO CC(=O)OC(C)(C)C(=O)N1CC[C@H](Oc2cc[nH+]cc2)C1 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C[N@H+]1CCc2c3c(N)n[nH]c3nc(N3CCCCC3)c2C1 ZINC000019118181 391347741 /nfs/dbraw/zinc/34/77/41/391347741.db2.gz QKISGIZJZVEOEV-UHFFFAOYSA-N 1 2 286.383 1.518 50 0 CDAALO Cc1ncc(C[N@@H+](C)[C@H](C)C(=O)NC[C@H]2CCCO2)s1 ZINC000245305064 131084571 /nfs/dbraw/zinc/08/45/71/131084571.db2.gz HYOWBOWGZJKPLI-ZYHUDNBSSA-N 1 2 297.424 1.567 50 0 CDAALO Cc1ncc(C[N@H+](C)[C@H](C)C(=O)NC[C@H]2CCCO2)s1 ZINC000245305064 131084572 /nfs/dbraw/zinc/08/45/72/131084572.db2.gz HYOWBOWGZJKPLI-ZYHUDNBSSA-N 1 2 297.424 1.567 50 0 CDAALO CCC[N@H+](C[C@H]1CCCCO1)Cn1nc(C)ccc1=O ZINC000096404636 393178814 /nfs/dbraw/zinc/17/88/14/393178814.db2.gz PZAGAWGQONSRHF-CQSZACIVSA-N 1 2 279.384 1.790 50 0 CDAALO CCC[N@@H+](C[C@H]1CCCCO1)Cn1nc(C)ccc1=O ZINC000096404636 393178818 /nfs/dbraw/zinc/17/88/18/393178818.db2.gz PZAGAWGQONSRHF-CQSZACIVSA-N 1 2 279.384 1.790 50 0 CDAALO O=C(NCC[NH+]1CC=CC1)c1c(O)cc(F)cc1F ZINC000101448619 397797012 /nfs/dbraw/zinc/79/70/12/397797012.db2.gz ABAKQLBXWITFCX-UHFFFAOYSA-N 1 2 268.263 1.272 50 0 CDAALO O=C(COc1ccc2c(c1)CCC2)NCCCn1cc[nH+]c1 ZINC000004749986 170011458 /nfs/dbraw/zinc/01/14/58/170011458.db2.gz ZTZYQLFYHHYOHQ-UHFFFAOYSA-N 1 2 299.374 1.957 50 0 CDAALO CC(=O)c1ccc(OC[C@@H](O)Cn2cc[nH+]c2)cc1 ZINC000009356278 170373761 /nfs/dbraw/zinc/37/37/61/170373761.db2.gz AMLNKEJJBQHDLU-ZDUSSCGKSA-N 1 2 260.293 1.526 50 0 CDAALO Cc1cc2c(cccc2OC[C@@H](O)C[NH+]2CCOCC2)[nH]1 ZINC000020365572 171164030 /nfs/dbraw/zinc/16/40/30/171164030.db2.gz SSITXROCEIEZDB-ZDUSSCGKSA-N 1 2 290.363 1.548 50 0 CDAALO Cc1noc(C)c1C(=O)NCCc1cn2ccccc2[nH+]1 ZINC000020906390 171279594 /nfs/dbraw/zinc/27/95/94/171279594.db2.gz URXBVFRBEJBHQZ-UHFFFAOYSA-N 1 2 284.319 1.912 50 0 CDAALO Cn1c[nH+]c2ccc(NCN3C(=O)NC(C)(C)C3=O)cc21 ZINC000040546368 174325244 /nfs/dbraw/zinc/32/52/44/174325244.db2.gz RHSIBOBPZFAUQB-UHFFFAOYSA-N 1 2 287.323 1.273 50 0 CDAALO COc1cc(N2C[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2)nc(N)[nH+]1 ZINC000071751415 176259994 /nfs/dbraw/zinc/25/99/94/176259994.db2.gz 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280841607 /nfs/dbraw/zinc/84/16/07/280841607.db2.gz AVHNXMZIRBBWQM-CYBMUJFWSA-N 1 2 260.341 1.578 50 0 CDAALO O=C(NC1CC[NH+](Cc2c[nH]cn2)CC1)c1ccsc1 ZINC000092484882 289054237 /nfs/dbraw/zinc/05/42/37/289054237.db2.gz APOKMJMFBOAXNR-UHFFFAOYSA-N 1 2 290.392 1.866 50 0 CDAALO O=C(NC1CC[NH+](Cc2cnc[nH]2)CC1)c1ccsc1 ZINC000092484882 289054239 /nfs/dbraw/zinc/05/42/39/289054239.db2.gz APOKMJMFBOAXNR-UHFFFAOYSA-N 1 2 290.392 1.866 50 0 CDAALO Cc1cccc2c1NC(=O)[C@@]2(O)[N@@H+]1CCC[C@H](C)C1 ZINC000004502668 302059673 /nfs/dbraw/zinc/05/96/73/302059673.db2.gz NLTGZYXSRUOCDQ-ZUZCIYMTSA-N 1 2 260.337 1.824 50 0 CDAALO Cc1cccc2c1NC(=O)[C@@]2(O)[N@H+]1CCC[C@H](C)C1 ZINC000004502668 302059675 /nfs/dbraw/zinc/05/96/75/302059675.db2.gz NLTGZYXSRUOCDQ-ZUZCIYMTSA-N 1 2 260.337 1.824 50 0 CDAALO CCCN(Cc1[nH+]ccn1C)C(=O)N[C@@H]1CCCC[C@H]1O ZINC000534592716 328318741 /nfs/dbraw/zinc/31/87/41/328318741.db2.gz MSRYKMNIYBWSKU-CHWSQXEVSA-N 1 2 294.399 1.645 50 0 CDAALO Cc1c[nH]c([C@H](C)NC(=O)c2scnc2C)[nH+]1 ZINC000534650109 328336475 /nfs/dbraw/zinc/33/64/75/328336475.db2.gz FOXYTNBTMQJZIS-QMMMGPOBSA-N 1 2 250.327 1.974 50 0 CDAALO CCCn1cc[nH+]c1CNC(=O)[C@@H](C)n1cc(C)cn1 ZINC000534655569 328339548 /nfs/dbraw/zinc/33/95/48/328339548.db2.gz UQWCTMCNNRLBPA-GFCCVEGCSA-N 1 2 275.356 1.675 50 0 CDAALO Cc1noc(C)c1C[N@@H+]1C[C@H]2C[NH2+]C[C@]2(CCC(=O)[O-])C1 ZINC001772701011 1159436694 /nfs/dbraw/zinc/43/66/94/1159436694.db2.gz AOVOHJPJIKYXMT-IUODEOHRSA-N 1 2 293.367 1.178 50 0 CDAALO Cc1noc(C)c1C[N@H+]1C[C@H]2C[NH2+]C[C@]2(CCC(=O)[O-])C1 ZINC001772701011 1159436697 /nfs/dbraw/zinc/43/66/97/1159436697.db2.gz AOVOHJPJIKYXMT-IUODEOHRSA-N 1 2 293.367 1.178 50 0 CDAALO CNC(=O)c1noc(CN(C)Cc2cc(C)cc(C)[nH+]2)n1 ZINC000670461337 483044901 /nfs/dbraw/zinc/04/49/01/483044901.db2.gz LFZGIFWMVCKEIQ-UHFFFAOYSA-N 1 2 289.339 1.073 50 0 CDAALO COC(=O)c1ccccc1NC(=O)Cn1cc[nH+]c1 ZINC000000037427 567905606 /nfs/dbraw/zinc/90/56/06/567905606.db2.gz UJVHCIXNLMVXFA-UHFFFAOYSA-N 1 2 259.265 1.308 50 0 aggregator CDAALO Cc1nc(C2([NH2+]C[C@@H](O)Cc3ccccc3)CCC2)no1 ZINC000120284845 617493039 /nfs/dbraw/zinc/49/30/39/617493039.db2.gz UCOAEMQPVJJKFO-AWEZNQCLSA-N 1 2 287.363 1.950 50 0 CDAALO CC[C@@H](Cn1cc[nH+]c1)NC(=O)C1=C(C)OCCO1 ZINC000952971983 615497686 /nfs/dbraw/zinc/49/76/86/615497686.db2.gz AJBUHKKSMYTROF-NSHDSACASA-N 1 2 265.313 1.056 50 0 CDAALO COc1nc(NCCCn2cc[nH+]c2)ncc1F ZINC001704312978 1177684444 /nfs/dbraw/zinc/68/44/44/1177684444.db2.gz CYPRJPDXRUTQQU-UHFFFAOYSA-N 1 2 251.265 1.323 50 0 CDAALO COc1ccc(F)c(CN(CCO)Cc2c[nH+]c(C)[nH]2)c1 ZINC001704325053 1177688173 /nfs/dbraw/zinc/68/81/73/1177688173.db2.gz GVQUNGLIMLONLQ-UHFFFAOYSA-N 1 2 293.342 1.860 50 0 CDAALO COc1ccc(F)c(CN(CCO)Cc2c[nH]c(C)[nH+]2)c1 ZINC001704325053 1177688177 /nfs/dbraw/zinc/68/81/77/1177688177.db2.gz GVQUNGLIMLONLQ-UHFFFAOYSA-N 1 2 293.342 1.860 50 0 CDAALO Cc1[nH+]c[nH]c1CN(CCO)C(=O)Cc1ccc(C)cc1 ZINC001704325589 1177689574 /nfs/dbraw/zinc/68/95/74/1177689574.db2.gz QGMXTJAXNQGUQE-UHFFFAOYSA-N 1 2 287.363 1.590 50 0 CDAALO Cc1[nH]c(CN(CCO)C(=O)Cc2ccsc2)c[nH+]1 ZINC001704337079 1177693546 /nfs/dbraw/zinc/69/35/46/1177693546.db2.gz UFBUJMLTPHWTOA-UHFFFAOYSA-N 1 2 279.365 1.343 50 0 CDAALO Cc1[nH]cc(CN(CCO)C(=O)Cc2ccsc2)[nH+]1 ZINC001704337079 1177693548 /nfs/dbraw/zinc/69/35/48/1177693548.db2.gz UFBUJMLTPHWTOA-UHFFFAOYSA-N 1 2 279.365 1.343 50 0 CDAALO C[C@@H](C[C@@H](Nc1cccc[nH+]1)n1cncn1)n1cncn1 ZINC000022014239 779035675 /nfs/dbraw/zinc/03/56/75/779035675.db2.gz GNPFBFVJSOTSNB-AAEUAGOBSA-N 1 2 284.327 1.527 50 0 CDAALO CCCc1nc(N(C)C[C@@H](C)[NH+]2CCOCC2)no1 ZINC000823023330 925666510 /nfs/dbraw/zinc/66/65/10/925666510.db2.gz LFSBTZFCAFNCLU-LLVKDONJSA-N 1 2 268.361 1.179 50 0 CDAALO CCc1nc(C[N@@H+]2CCC[C@@H](C)C2)n(CC(C)(C)O)n1 ZINC000823560469 925711119 /nfs/dbraw/zinc/71/11/19/925711119.db2.gz FPAGEBJAOZUVNA-GFCCVEGCSA-N 1 2 280.416 1.843 50 0 CDAALO CCc1nc(C[N@H+]2CCC[C@@H](C)C2)n(CC(C)(C)O)n1 ZINC000823560469 925711125 /nfs/dbraw/zinc/71/11/25/925711125.db2.gz FPAGEBJAOZUVNA-GFCCVEGCSA-N 1 2 280.416 1.843 50 0 CDAALO Nc1nc(N2CCCC2)cc(NCC[C@@H]2CCCOC2)[nH+]1 ZINC000827587248 925945481 /nfs/dbraw/zinc/94/54/81/925945481.db2.gz OSMOOBDQTNICPJ-LBPRGKRZSA-N 1 2 291.399 1.888 50 0 CDAALO Nc1nc(NCC[C@@H]2CCCOC2)cc(N2CCCC2)[nH+]1 ZINC000827587248 925945488 /nfs/dbraw/zinc/94/54/88/925945488.db2.gz OSMOOBDQTNICPJ-LBPRGKRZSA-N 1 2 291.399 1.888 50 0 CDAALO Cc1nn(C(C)(C)C)c(=O)n1Cc1[nH+]ccn1C(F)F ZINC000096501874 230385151 /nfs/dbraw/zinc/38/51/51/230385151.db2.gz CZZYJCOPMKWWDY-UHFFFAOYSA-N 1 2 285.298 1.748 50 0 CDAALO C[C@H]([NH2+]CC(=O)NC1CC1)c1nc(C2CCCC2)no1 ZINC000097374545 342002591 /nfs/dbraw/zinc/00/25/91/342002591.db2.gz VPVFKKGQFYQMOC-VIFPVBQESA-N 1 2 278.356 1.656 50 0 CDAALO COC[C@H]([NH2+]CC(=O)N1C[C@H](C)O[C@@H](C)C1)c1ccco1 ZINC000096013873 185065962 /nfs/dbraw/zinc/06/59/62/185065962.db2.gz NAGAPEBXKFMWPM-AVGNSLFASA-N 1 2 296.367 1.193 50 0 CDAALO CCCCNC(=O)CN(C)Cc1c[nH+]cn1C1CC1 ZINC000244708363 361858514 /nfs/dbraw/zinc/85/85/14/361858514.db2.gz KSKCIJBPRQYVKW-UHFFFAOYSA-N 1 2 264.373 1.566 50 0 CDAALO CCOC(=O)C1([NH2+]C[C@H]2CCOC2)Cc2ccccc2C1 ZINC000084791229 342268963 /nfs/dbraw/zinc/26/89/63/342268963.db2.gz VMBDKFRBAIHBSW-CYBMUJFWSA-N 1 2 289.375 1.713 50 0 CDAALO Cc1[nH]ncc1C[NH2+][C@H]1CCCN(c2cccnn2)C1 ZINC000105904976 136378854 /nfs/dbraw/zinc/37/88/54/136378854.db2.gz NFSQAAJDCWIDPG-ZDUSSCGKSA-N 1 2 272.356 1.267 50 0 CDAALO [NH3+][C@H]1CC[N@H+](CCCOc2ccc(C(=O)[O-])cc2)C1 ZINC000252490695 362387227 /nfs/dbraw/zinc/38/72/27/362387227.db2.gz KZDHIUYVZFFYJK-LBPRGKRZSA-N 1 2 264.325 1.187 50 0 CDAALO [NH3+][C@H]1CC[N@@H+](CCCOc2ccc(C(=O)[O-])cc2)C1 ZINC000252490695 362387235 /nfs/dbraw/zinc/38/72/35/362387235.db2.gz KZDHIUYVZFFYJK-LBPRGKRZSA-N 1 2 264.325 1.187 50 0 CDAALO Cc1ccc2[nH]c(C[N@@H+]3CCOC[C@@H]3CO)cc(=O)c2c1 ZINC000253537060 362434698 /nfs/dbraw/zinc/43/46/98/362434698.db2.gz WDVHYISQGBBWNZ-ZDUSSCGKSA-N 1 2 288.347 1.442 50 0 CDAALO Cc1ccc2[nH]c(C[N@H+]3CCOC[C@@H]3CO)cc(=O)c2c1 ZINC000253537060 362434705 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292.383 1.273 50 0 CDAALO Fc1cccc(F)c1Cc1nnc2n1CC[NH2+]C2 ZINC000084947945 360108686 /nfs/dbraw/zinc/10/86/86/360108686.db2.gz FNOFVDIROIVXNK-UHFFFAOYSA-N 1 2 250.252 1.250 50 0 CDAALO COc1ccc(C)cc1-n1cnnc1Cn1cc[nH+]c1 ZINC000067879580 360160469 /nfs/dbraw/zinc/16/04/69/360160469.db2.gz AXCOHVDAUQAYNE-UHFFFAOYSA-N 1 2 269.308 1.829 50 0 CDAALO CC(=O)Nc1ccccc1C(=O)N1CC[NH+](C)CC1 ZINC000000130250 360652657 /nfs/dbraw/zinc/65/26/57/360652657.db2.gz DTMLHUIPIAUZQG-UHFFFAOYSA-N 1 2 261.325 1.033 50 0 CDAALO COCCn1c[nH+]cc1CNC(=O)c1ccnn1C(C)C ZINC000426515797 360678510 /nfs/dbraw/zinc/67/85/10/360678510.db2.gz VMZPWRSBNXORHG-UHFFFAOYSA-N 1 2 291.355 1.237 50 0 CDAALO COc1cccc(NC(=O)C[NH+]2CCC(O)CC2)c1 ZINC000012819618 361238839 /nfs/dbraw/zinc/23/88/39/361238839.db2.gz BNPRVQYLTGDUOA-UHFFFAOYSA-N 1 2 264.325 1.090 50 0 CDAALO O=C(Cn1cc[nH+]c1)NC[C@H]1C[C@]12CCc1ccccc12 ZINC000088199135 364436048 /nfs/dbraw/zinc/43/60/48/364436048.db2.gz NCPNZMKWMVCWKE-RHSMWYFYSA-N 1 2 281.359 1.903 50 0 CDAALO CNc1snc(C)c1C(=O)NC[C@@H](C)Cn1cc[nH+]c1 ZINC000176402811 364620813 /nfs/dbraw/zinc/62/08/13/364620813.db2.gz SOEYIKMVIJOMLT-SECBINFHSA-N 1 2 293.396 1.756 50 0 CDAALO CCCC[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000013321609 364787772 /nfs/dbraw/zinc/78/77/72/364787772.db2.gz VPLQSOGJHOGZTC-UHFFFAOYSA-N 1 2 282.409 1.793 50 0 CDAALO Fc1c[nH+]ccc1N[C@H]1CCCN(c2ncccn2)C1 ZINC000641298450 365309445 /nfs/dbraw/zinc/30/94/45/365309445.db2.gz DRUJPVQVDHCLRV-NSHDSACASA-N 1 2 273.315 1.514 50 0 CDAALO O=C(NCCn1cc[nH+]c1)c1n[nH]c(C2CC2)c1Cl ZINC000089884704 366953061 /nfs/dbraw/zinc/95/30/61/366953061.db2.gz FTXNXQCMPFOKHT-UHFFFAOYSA-N 1 2 279.731 1.567 50 0 CDAALO O=C(NCCn1cc[nH+]c1)c1[nH]nc(C2CC2)c1Cl ZINC000089884704 366953068 /nfs/dbraw/zinc/95/30/68/366953068.db2.gz FTXNXQCMPFOKHT-UHFFFAOYSA-N 1 2 279.731 1.567 50 0 CDAALO C[C@H](NC(=O)c1ccn2cc[nH+]c2c1)c1nnnn1C1CC1 ZINC000252510913 367671524 /nfs/dbraw/zinc/67/15/24/367671524.db2.gz ZRGFJOBCLJFSGW-VIFPVBQESA-N 1 2 297.322 1.147 50 0 CDAALO CC[NH+]1CCN(c2nc(C)c3c(n2)CCCC3=O)CC1 ZINC000002197286 368171805 /nfs/dbraw/zinc/17/18/05/368171805.db2.gz GIHOYPTUOGHSHT-UHFFFAOYSA-N 1 2 274.368 1.446 50 0 CDAALO COC(=O)[C@@H]1[C@@H]2CCC[C@@H]2C[N@@H+]1Cc1cncnc1 ZINC000191673643 284207458 /nfs/dbraw/zinc/20/74/58/284207458.db2.gz JMANCHFXQNKAAH-UPJWGTAASA-N 1 2 261.325 1.250 50 0 CDAALO COC(=O)[C@@H]1[C@@H]2CCC[C@@H]2C[N@H+]1Cc1cncnc1 ZINC000191673643 284207459 /nfs/dbraw/zinc/20/74/59/284207459.db2.gz JMANCHFXQNKAAH-UPJWGTAASA-N 1 2 261.325 1.250 50 0 CDAALO Cc1noc(C)c1CC(=O)NCCc1cn2ccccc2[nH+]1 ZINC000025527450 371210254 /nfs/dbraw/zinc/21/02/54/371210254.db2.gz YTMWBQJCIURUGJ-UHFFFAOYSA-N 1 2 298.346 1.841 50 0 CDAALO Cc1[nH+]c[nH]c1CNc1cc([C@@H]2CCOC2)ncn1 ZINC000299756260 372745284 /nfs/dbraw/zinc/74/52/84/372745284.db2.gz FMRGQSLRGMALPW-SNVBAGLBSA-N 1 2 259.313 1.624 50 0 CDAALO CCOCC(=O)N1CCCn2cc[nH+]c2[C@@H]1CC ZINC000253414136 373722970 /nfs/dbraw/zinc/72/29/70/373722970.db2.gz WOXHFTYKKCMWEE-NSHDSACASA-N 1 2 251.330 1.603 50 0 CDAALO Cc1ccc(O)c(C(=O)NC[C@H](C)Cn2cc[nH+]c2)c1 ZINC000094167182 374823798 /nfs/dbraw/zinc/82/37/98/374823798.db2.gz QRGMABNOIHQJKO-LBPRGKRZSA-N 1 2 273.336 1.963 50 0 CDAALO Cn1cc(CC(=O)NCCc2c[nH+]c[nH]2)c2ccccc21 ZINC000079193858 374780108 /nfs/dbraw/zinc/78/01/08/374780108.db2.gz PBVNDXOFUKINOI-UHFFFAOYSA-N 1 2 282.347 1.803 50 0 biogenic CDAALO Cn1cc(CC(=O)NCCc2c[nH]c[nH+]2)c2ccccc21 ZINC000079193858 374780115 /nfs/dbraw/zinc/78/01/15/374780115.db2.gz PBVNDXOFUKINOI-UHFFFAOYSA-N 1 2 282.347 1.803 50 0 biogenic CDAALO Cc1cnc(C[N@@H+]2CCN(c3nccs3)[C@H](C)C2)cn1 ZINC000095351866 374888383 /nfs/dbraw/zinc/88/83/83/374888383.db2.gz IRWRJESQPSWRDI-GFCCVEGCSA-N 1 2 289.408 1.952 50 0 CDAALO Cc1cnc(C[N@H+]2CCN(c3nccs3)[C@H](C)C2)cn1 ZINC000095351866 374888385 /nfs/dbraw/zinc/88/83/85/374888385.db2.gz IRWRJESQPSWRDI-GFCCVEGCSA-N 1 2 289.408 1.952 50 0 CDAALO COc1cccc(C[N@H+](C)CC(=O)NCC(C)C)c1OC ZINC000003337569 375653893 /nfs/dbraw/zinc/65/38/93/375653893.db2.gz IMXVKDREYBXEFY-UHFFFAOYSA-N 1 2 294.395 1.908 50 0 CDAALO COc1cccc(C[N@@H+](C)CC(=O)NCC(C)C)c1OC ZINC000003337569 375653897 /nfs/dbraw/zinc/65/38/97/375653897.db2.gz IMXVKDREYBXEFY-UHFFFAOYSA-N 1 2 294.395 1.908 50 0 CDAALO CCC(=O)Nc1c2c(c(OC)c3c1CC[N@H+](C)C3)OCO2 ZINC000032124475 375891375 /nfs/dbraw/zinc/89/13/75/375891375.db2.gz KKMYSNCTGRPANU-UHFFFAOYSA-N 1 2 292.335 1.760 50 0 biogenic CDAALO CCC(=O)Nc1c2c(c(OC)c3c1CC[N@@H+](C)C3)OCO2 ZINC000032124475 375891380 /nfs/dbraw/zinc/89/13/80/375891380.db2.gz KKMYSNCTGRPANU-UHFFFAOYSA-N 1 2 292.335 1.760 50 0 biogenic CDAALO C[N@H+](CC(=O)NCc1cccnc1)Cc1cccnc1 ZINC000089363686 377838001 /nfs/dbraw/zinc/83/80/01/377838001.db2.gz UUWMPROTABPCAA-UHFFFAOYSA-N 1 2 270.336 1.225 50 0 CDAALO C[N@@H+](CC(=O)NCc1cccnc1)Cc1cccnc1 ZINC000089363686 377838012 /nfs/dbraw/zinc/83/80/12/377838012.db2.gz UUWMPROTABPCAA-UHFFFAOYSA-N 1 2 270.336 1.225 50 0 CDAALO CCCNC(=O)OC[C@H]1CCCC[N@@H+]1Cc1cc[nH]n1 ZINC000289930404 197532943 /nfs/dbraw/zinc/53/29/43/197532943.db2.gz WKELCDPOOOMMMK-CYBMUJFWSA-N 1 2 280.372 1.900 50 0 CDAALO CCCNC(=O)OC[C@H]1CCCC[N@H+]1Cc1cc[nH]n1 ZINC000289930404 197532944 /nfs/dbraw/zinc/53/29/44/197532944.db2.gz WKELCDPOOOMMMK-CYBMUJFWSA-N 1 2 280.372 1.900 50 0 CDAALO C/C=C/C=C\C(=O)NCc1cc[nH+]c(N2CCOCC2)c1 ZINC000097026845 390653146 /nfs/dbraw/zinc/65/31/46/390653146.db2.gz JLZULMDEWGVPJS-IAROGAJJSA-N 1 2 287.363 1.667 50 0 CDAALO COC(=O)C1=CCC[N@H+](Cc2nc(C)cs2)C1 ZINC000521396547 391668168 /nfs/dbraw/zinc/66/81/68/391668168.db2.gz ZMMPYPQJIIONCK-UHFFFAOYSA-N 1 2 252.339 1.757 50 0 CDAALO COC(=O)C1=CCC[N@@H+](Cc2nc(C)cs2)C1 ZINC000521396547 391668169 /nfs/dbraw/zinc/66/81/69/391668169.db2.gz ZMMPYPQJIIONCK-UHFFFAOYSA-N 1 2 252.339 1.757 50 0 CDAALO COC(=O)[C@]1(C)C[C@H](CO)[C@H](c2ccc(Cl)cc2)[NH2+]1 ZINC000096068496 393159391 /nfs/dbraw/zinc/15/93/91/393159391.db2.gz IZLPWNSRSORQIZ-OSMZGAPFSA-N 1 2 283.755 1.915 50 0 CDAALO Cc1c[nH+]c(N2CCO[C@H](C)C2)nc1N1CCO[C@@H](C)C1 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COC(=O)[C@H]([NH2+]C1CC(c2ccccc2)C1)[C@@H](C)O ZINC000191966187 362583666 /nfs/dbraw/zinc/58/36/66/362583666.db2.gz WQJPFTCFDVCQMK-WKIYYKSKSA-N 1 2 263.337 1.445 50 0 CDAALO COC(=O)[C@H]([NH2+][C@@H]1CCC[C@H](C(F)(F)F)C1)[C@@H](C)O ZINC000191960721 362584328 /nfs/dbraw/zinc/58/43/28/362584328.db2.gz UIWXCHJXSIYADN-UTINFBMNSA-N 1 2 283.290 1.620 50 0 CDAALO C[C@@H](CCn1cncn1)[NH2+]c1ccc(-n2ccnn2)cc1 ZINC000121704478 346118115 /nfs/dbraw/zinc/11/81/15/346118115.db2.gz RWKBUMABCNCMBT-LBPRGKRZSA-N 1 2 283.339 1.750 50 0 CDAALO CC(C)NC(=O)N1CC[NH+](C[C@H](O)c2ccco2)CC1 ZINC000085466858 179072803 /nfs/dbraw/zinc/07/28/03/179072803.db2.gz NQISOHSBOAFYKD-LBPRGKRZSA-N 1 2 281.356 1.049 50 0 CDAALO O=C(C[C@H]1COCCN1Cc1c[nH+]c[nH]1)c1cccs1 ZINC000193387218 362917122 /nfs/dbraw/zinc/91/71/22/362917122.db2.gz WKNQCWFRMSLVPF-LBPRGKRZSA-N 1 2 291.376 1.945 50 0 CDAALO O=C(C[C@H]1COCCN1Cc1c[nH]c[nH+]1)c1cccs1 ZINC000193387218 362917123 /nfs/dbraw/zinc/91/71/23/362917123.db2.gz 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/nfs/dbraw/zinc/98/77/24/302987724.db2.gz AIECIJKIOGUWCU-AWEZNQCLSA-N 1 2 299.378 1.096 50 0 CDAALO Cc1c[nH]c([C@H](C)NC(=O)C2(Cn3cccn3)CC2)[nH+]1 ZINC000534663428 328351209 /nfs/dbraw/zinc/35/12/09/328351209.db2.gz YLWBEHQTCCIPND-NSHDSACASA-N 1 2 273.340 1.572 50 0 CDAALO Cc1c[nH]c([C@@H](C)NC(=O)c2nn(C)c3c2CCCC3)[nH+]1 ZINC000534675415 328356031 /nfs/dbraw/zinc/35/60/31/328356031.db2.gz ZJJPXONLRZQJFU-SNVBAGLBSA-N 1 2 287.367 1.821 50 0 CDAALO Cc1ccc(CN2CC[N@@H+]([C@H]3CCOC3)CC2=O)cc1C ZINC000670449141 483007120 /nfs/dbraw/zinc/00/71/20/483007120.db2.gz BDTCZTOGEOSAHZ-INIZCTEOSA-N 1 2 288.391 1.737 50 0 CDAALO Cc1ccc(CN2CC[N@H+]([C@H]3CCOC3)CC2=O)cc1C ZINC000670449141 483007126 /nfs/dbraw/zinc/00/71/26/483007126.db2.gz BDTCZTOGEOSAHZ-INIZCTEOSA-N 1 2 288.391 1.737 50 0 CDAALO CCS(=O)(=O)NC[C@H](C)[N@@H+]1CCOc2ccccc2C1 ZINC000670459602 483040735 /nfs/dbraw/zinc/04/07/35/483040735.db2.gz FJXNVVHXVUFODC-LBPRGKRZSA-N 1 2 298.408 1.209 50 0 CDAALO CCS(=O)(=O)NC[C@H](C)[N@H+]1CCOc2ccccc2C1 ZINC000670459602 483040737 /nfs/dbraw/zinc/04/07/37/483040737.db2.gz FJXNVVHXVUFODC-LBPRGKRZSA-N 1 2 298.408 1.209 50 0 CDAALO c1cc(CN2C[C@@H]3OCC[N@H+](Cc4ccccc4)[C@H]3C2)no1 ZINC000084539016 483286635 /nfs/dbraw/zinc/28/66/35/483286635.db2.gz KDKAEDWYTRFFJB-IRXDYDNUSA-N 1 2 299.374 1.760 50 0 CDAALO c1cc(CN2C[C@@H]3OCC[N@@H+](Cc4ccccc4)[C@H]3C2)no1 ZINC000084539016 483286639 /nfs/dbraw/zinc/28/66/39/483286639.db2.gz KDKAEDWYTRFFJB-IRXDYDNUSA-N 1 2 299.374 1.760 50 0 CDAALO Cn1ncc(C[N@H+]2CC=C(c3c[nH]c4ncccc34)CC2)n1 ZINC000408516917 538779311 /nfs/dbraw/zinc/77/93/11/538779311.db2.gz SEVXWVBOEYIREE-UHFFFAOYSA-N 1 2 294.362 1.981 50 0 CDAALO Cn1ncc(C[N@@H+]2CC=C(c3c[nH]c4ncccc34)CC2)n1 ZINC000408516917 538779314 /nfs/dbraw/zinc/77/93/14/538779314.db2.gz SEVXWVBOEYIREE-UHFFFAOYSA-N 1 2 294.362 1.981 50 0 CDAALO CCn1nc(CO)c2c1CC[N@H+](Cc1scnc1C)C2 ZINC000075874409 567904105 /nfs/dbraw/zinc/90/41/05/567904105.db2.gz OBRGRWCHBHNIDC-UHFFFAOYSA-N 1 2 292.408 1.719 50 0 CDAALO CCn1nc(CO)c2c1CC[N@@H+](Cc1scnc1C)C2 ZINC000075874409 567904107 /nfs/dbraw/zinc/90/41/07/567904107.db2.gz OBRGRWCHBHNIDC-UHFFFAOYSA-N 1 2 292.408 1.719 50 0 CDAALO Cc1nnc(C[N@@H+](C)CC2(CO)CCOCC2)s1 ZINC000299788151 900267244 /nfs/dbraw/zinc/26/72/44/900267244.db2.gz VORCDXNTQZGANE-UHFFFAOYSA-N 1 2 271.386 1.067 50 0 CDAALO Cc1nnc(C[N@H+](C)CC2(CO)CCOCC2)s1 ZINC000299788151 900267251 /nfs/dbraw/zinc/26/72/51/900267251.db2.gz VORCDXNTQZGANE-UHFFFAOYSA-N 1 2 271.386 1.067 50 0 CDAALO c1cn(CCCNc2cc([C@@H]3CCOC3)ncn2)c[nH+]1 ZINC000426635594 902770453 /nfs/dbraw/zinc/77/04/53/902770453.db2.gz WCLHYYHUYUGNLH-GFCCVEGCSA-N 1 2 273.340 1.101 50 0 CDAALO CSc1nc(N)cc(NCCc2nc(C)cc(=O)[nH]2)[nH+]1 ZINC000952869939 910421410 /nfs/dbraw/zinc/42/14/10/910421410.db2.gz PWHVFQREMGQTPW-UHFFFAOYSA-N 1 2 292.368 1.239 50 0 CDAALO CC(C)n1ccnc1CNC(=O)C1(Cn2cc[nH+]c2)CC1 ZINC000827659494 925955371 /nfs/dbraw/zinc/95/53/71/925955371.db2.gz WALBBFZYXKBUQH-UHFFFAOYSA-N 1 2 287.367 1.757 50 0 CDAALO COCc1[nH+]cc(C)n1CC1CN(C(=O)c2ccoc2)C1 ZINC000581808706 927205281 /nfs/dbraw/zinc/20/52/81/927205281.db2.gz YNJYHZLBDXZFOC-UHFFFAOYSA-N 1 2 289.335 1.703 50 0 CDAALO NC(=O)C[N@@H+]1CCC[C@H](c2cc(F)ccc2F)C1 ZINC000191680244 934575002 /nfs/dbraw/zinc/57/50/02/934575002.db2.gz OCDXSUFCSDIEDG-VIFPVBQESA-N 1 2 254.280 1.630 50 0 CDAALO NC(=O)C[N@H+]1CCC[C@H](c2cc(F)ccc2F)C1 ZINC000191680244 934575006 /nfs/dbraw/zinc/57/50/06/934575006.db2.gz OCDXSUFCSDIEDG-VIFPVBQESA-N 1 2 254.280 1.630 50 0 CDAALO Cc1cc(NC(=O)N2CCC(C(=O)N(C)C)CC2)cc[nH+]1 ZINC000095981939 185054440 /nfs/dbraw/zinc/05/44/40/185054440.db2.gz YSQFRBXAGSXVLC-UHFFFAOYSA-N 1 2 290.367 1.722 50 0 CDAALO COc1cccc2ncnc(NCC[NH+]3CCOCC3)c21 ZINC000095997068 185061295 /nfs/dbraw/zinc/06/12/95/185061295.db2.gz PDZJAKHKZCYWTM-UHFFFAOYSA-N 1 2 288.351 1.383 50 0 CDAALO CC(C)Cn1cc[nH+]c1CNC(=O)c1ccc(O)cc1O ZINC000096003842 185061642 /nfs/dbraw/zinc/06/16/42/185061642.db2.gz MENAFBDKTWPZSL-UHFFFAOYSA-N 1 2 289.335 1.880 50 0 CDAALO NC(=O)C1CC[NH+](CC(=O)c2ccc(F)cc2)CC1 ZINC000096833688 185116223 /nfs/dbraw/zinc/11/62/23/185116223.db2.gz UOTKOJLOSYOEHS-UHFFFAOYSA-N 1 2 264.300 1.206 50 0 CDAALO C[C@H](C(=O)Nc1nncs1)[N@H+](C)Cc1ccccn1 ZINC000244734614 361860863 /nfs/dbraw/zinc/86/08/63/361860863.db2.gz NIXWTLRBQWXGQY-SECBINFHSA-N 1 2 277.353 1.392 50 0 CDAALO C[C@H](C(=O)Nc1nncs1)[N@@H+](C)Cc1ccccn1 ZINC000244734614 361860868 /nfs/dbraw/zinc/86/08/68/361860868.db2.gz NIXWTLRBQWXGQY-SECBINFHSA-N 1 2 277.353 1.392 50 0 CDAALO C[N@H+](CCS(=O)(=O)c1ccccc1)CC1(C)COC1 ZINC000625786353 342199340 /nfs/dbraw/zinc/19/93/40/342199340.db2.gz FTFYXJSBSGTTDS-UHFFFAOYSA-N 1 2 283.393 1.429 50 0 CDAALO C[N@@H+](CCS(=O)(=O)c1ccccc1)CC1(C)COC1 ZINC000625786353 342199341 /nfs/dbraw/zinc/19/93/41/342199341.db2.gz FTFYXJSBSGTTDS-UHFFFAOYSA-N 1 2 283.393 1.429 50 0 CDAALO CCc1ncc(C(=O)N[C@@H]2CCc3[nH+]c(C)cn3C2)s1 ZINC000097198831 342217037 /nfs/dbraw/zinc/21/70/37/342217037.db2.gz XQVHOKPBZVTNKI-SNVBAGLBSA-N 1 2 290.392 1.955 50 0 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1.597 50 0 CDAALO Cc1cccc(NC(=O)NC(=O)Cn2cc[nH+]c2)c1C ZINC000029594438 356739886 /nfs/dbraw/zinc/73/98/86/356739886.db2.gz AUQITFDFVPKIAS-UHFFFAOYSA-N 1 2 272.308 1.848 50 0 CDAALO C[C@@H](NC(=O)c1ccc(-n2cc[nH+]c2)nc1)[C@@H]1CCCO1 ZINC000027902776 356714894 /nfs/dbraw/zinc/71/48/94/356714894.db2.gz ZYUAFZGHFUEXTD-YPMHNXCESA-N 1 2 286.335 1.565 50 0 CDAALO O=S(=O)(c1ccc(-n2cc[nH+]c2)cc1)N1CCCC1 ZINC000030952953 356758177 /nfs/dbraw/zinc/75/81/77/356758177.db2.gz NJBSJFQFIGIJMT-UHFFFAOYSA-N 1 2 277.349 1.657 50 0 CDAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(C)s2)CC1 ZINC000036096778 356858618 /nfs/dbraw/zinc/85/86/18/356858618.db2.gz OPLMCAFDEKHXSZ-UHFFFAOYSA-N 1 2 274.411 1.383 50 0 CDAALO COCC1(C(=O)N(Cc2[nH+]ccn2C)C2CC2)CCC1 ZINC000065493623 357544166 /nfs/dbraw/zinc/54/41/66/357544166.db2.gz APQDOIDBVOIEDB-UHFFFAOYSA-N 1 2 277.368 1.728 50 0 CDAALO CN(C)C(=O)c1ccc(C[N@H+](C)Cc2cccnc2)[nH]1 ZINC000097113592 357982639 /nfs/dbraw/zinc/98/26/39/357982639.db2.gz NRDLHUVZVURITI-UHFFFAOYSA-N 1 2 272.352 1.744 50 0 CDAALO CN(C)C(=O)c1ccc(C[N@@H+](C)Cc2cccnc2)[nH]1 ZINC000097113592 357982641 /nfs/dbraw/zinc/98/26/41/357982641.db2.gz NRDLHUVZVURITI-UHFFFAOYSA-N 1 2 272.352 1.744 50 0 CDAALO FC(F)(F)c1ccnc(NCCc2c[nH]c[nH+]2)n1 ZINC000087544390 358346064 /nfs/dbraw/zinc/34/60/64/358346064.db2.gz YCPIWRPZBWNCDC-UHFFFAOYSA-N 1 2 257.219 1.873 50 0 CDAALO FC(F)(F)c1ccnc(NCCc2c[nH+]c[nH]2)n1 ZINC000087544390 358346067 /nfs/dbraw/zinc/34/60/67/358346067.db2.gz YCPIWRPZBWNCDC-UHFFFAOYSA-N 1 2 257.219 1.873 50 0 CDAALO CC(C)(CNC(=O)[C@H]1CC1(Cl)Cl)[NH+]1CCOCC1 ZINC000098070655 358374010 /nfs/dbraw/zinc/37/40/10/358374010.db2.gz GDPNVJZXQINBDZ-SECBINFHSA-N 1 2 295.210 1.407 50 0 CDAALO Cc1nc(N2CC[C@@]3(C2)CCCNC3=O)c2c([nH+]1)CCC2 ZINC000091548089 358516382 /nfs/dbraw/zinc/51/63/82/358516382.db2.gz CCPRWIYWCLITPL-MRXNPFEDSA-N 1 2 286.379 1.380 50 0 CDAALO CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N@@H+](C)[C@H]1N2C ZINC000057988506 283379108 /nfs/dbraw/zinc/37/91/08/283379108.db2.gz 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O=C(NC[C@H]1CCC[N@H+](Cc2ncc[nH]2)C1)c1ccon1 ZINC000828228716 926089630 /nfs/dbraw/zinc/08/96/30/926089630.db2.gz FHGFMSOLOUOQHE-LLVKDONJSA-N 1 2 289.339 1.040 50 0 CDAALO O=C(NC[C@H]1CCC[N@@H+](Cc2ncc[nH]2)C1)c1ccon1 ZINC000828228716 926089638 /nfs/dbraw/zinc/08/96/38/926089638.db2.gz FHGFMSOLOUOQHE-LLVKDONJSA-N 1 2 289.339 1.040 50 0 CDAALO Cc1cc(C(=O)NCc2[nH]c(C)c(C)[nH+]2)ns1 ZINC000585129871 931016104 /nfs/dbraw/zinc/01/61/04/931016104.db2.gz AHGLYOSUHGGWMD-UHFFFAOYSA-N 1 2 250.327 1.721 50 0 CDAALO CO[C@H]1COCC[C@@H]1Nc1cc(NC(C)C)[nH+]cn1 ZINC001506405779 975151705 /nfs/dbraw/zinc/15/17/05/975151705.db2.gz BVAMAHLWECBZMT-QWRGUYRKSA-N 1 2 266.345 1.513 50 0 CDAALO CO[C@H]1COCC[C@@H]1Nc1cc(NC(C)C)nc[nH+]1 ZINC001506405779 975151708 /nfs/dbraw/zinc/15/17/08/975151708.db2.gz BVAMAHLWECBZMT-QWRGUYRKSA-N 1 2 266.345 1.513 50 0 CDAALO CCCCNC(=O)C1CC[NH+](Cc2nc(C)no2)CC1 ZINC000029928619 260139260 /nfs/dbraw/zinc/13/92/60/260139260.db2.gz GKTRMLDGSQOYFD-UHFFFAOYSA-N 1 2 280.372 1.506 50 0 CDAALO O[C@@H](CNc1[nH+]cnc2c1cnn2-c1ccccc1)C1CC1 ZINC000095947670 185038484 /nfs/dbraw/zinc/03/84/84/185038484.db2.gz GKNKAGONOGEKQF-AWEZNQCLSA-N 1 2 295.346 1.998 50 0 CDAALO Cc1nc(C[NH2+][C@H](C(=O)N2CCOCC2)C(C)C)oc1C ZINC000095985499 185055386 /nfs/dbraw/zinc/05/53/86/185055386.db2.gz IOZNJNXLYWXNMK-AWEZNQCLSA-N 1 2 295.383 1.264 50 0 CDAALO Cn1cc(C[N@@H+]2CCc3c(nc(C4CC4)n3C)C2)cn1 ZINC000089755759 539087530 /nfs/dbraw/zinc/08/75/30/539087530.db2.gz MSPSOTDQHVVLLY-UHFFFAOYSA-N 1 2 271.368 1.589 50 0 CDAALO Cn1cc(C[N@H+]2CCc3c(nc(C4CC4)n3C)C2)cn1 ZINC000089755759 539087531 /nfs/dbraw/zinc/08/75/31/539087531.db2.gz MSPSOTDQHVVLLY-UHFFFAOYSA-N 1 2 271.368 1.589 50 0 CDAALO Cn1cc(CN2CCc3c([nH+]c(C4CC4)n3C)C2)cn1 ZINC000089755759 539087532 /nfs/dbraw/zinc/08/75/32/539087532.db2.gz MSPSOTDQHVVLLY-UHFFFAOYSA-N 1 2 271.368 1.589 50 0 CDAALO O=C(NCCc1c[nH+]c[nH]1)c1cc(-c2cccnc2)n[nH]1 ZINC000096114290 185101003 /nfs/dbraw/zinc/10/10/03/185101003.db2.gz PKABGJAWCBFWSQ-UHFFFAOYSA-N 1 2 282.307 1.167 50 0 biogenic CDAALO O=C(NCCc1c[nH]c[nH+]1)c1cc(-c2cccnc2)n[nH]1 ZINC000096114290 185101004 /nfs/dbraw/zinc/10/10/04/185101004.db2.gz PKABGJAWCBFWSQ-UHFFFAOYSA-N 1 2 282.307 1.167 50 0 biogenic CDAALO Cc1[nH+]c(CNC(=O)CCN2CCCCC2=O)n(C)c1C ZINC000244724063 361860626 /nfs/dbraw/zinc/86/06/26/361860626.db2.gz MMXGBFSLZQHDEY-UHFFFAOYSA-N 1 2 292.383 1.056 50 0 CDAALO CC[C@@H](C(=O)NC1CCCC1)N(C)Cc1[nH]cc(C)[nH+]1 ZINC000244858631 361866736 /nfs/dbraw/zinc/86/67/36/361866736.db2.gz VOYVVEZGUDXAEY-ZDUSSCGKSA-N 1 2 278.400 1.987 50 0 CDAALO C[C@@H]([NH2+]Cc1ncnn1C)[C@H](c1ccccc1)N(C)C ZINC000585117756 362046551 /nfs/dbraw/zinc/04/65/51/362046551.db2.gz VVLIFFBBSFKVTK-IUODEOHRSA-N 1 2 273.384 1.596 50 0 CDAALO Cn1cccc1[C@H]1COCC[N@@H+]1CC[C@H]1CCOC1=O ZINC000249403016 342365936 /nfs/dbraw/zinc/36/59/36/342365936.db2.gz VQLQDDJUDHGJRI-GXTWGEPZSA-N 1 2 278.352 1.352 50 0 CDAALO Cn1cccc1[C@H]1COCC[N@H+]1CC[C@H]1CCOC1=O ZINC000249403016 342365937 /nfs/dbraw/zinc/36/59/37/342365937.db2.gz VQLQDDJUDHGJRI-GXTWGEPZSA-N 1 2 278.352 1.352 50 0 CDAALO Cn1cc(N2CC[N@H+](CCCc3ccccc3)CC2=O)cn1 ZINC000084318628 362262518 /nfs/dbraw/zinc/26/25/18/362262518.db2.gz MTOMFUVSKGGWHY-UHFFFAOYSA-N 1 2 298.390 1.702 50 0 CDAALO Cn1cc(N2CC[N@@H+](CCCc3ccccc3)CC2=O)cn1 ZINC000084318628 362262523 /nfs/dbraw/zinc/26/25/23/362262523.db2.gz MTOMFUVSKGGWHY-UHFFFAOYSA-N 1 2 298.390 1.702 50 0 CDAALO CCO[C@@H]1C[C@](CO)([NH2+]Cc2noc(C)n2)C1(C)C ZINC000190012691 362348028 /nfs/dbraw/zinc/34/80/28/362348028.db2.gz TVIOOJCNADAHNS-ZWNOBZJWSA-N 1 2 269.345 1.034 50 0 CDAALO OC[C@H]1CCCN1c1cc(N2CCCCCC2)[nH+]cn1 ZINC000084338686 178858814 /nfs/dbraw/zinc/85/88/14/178858814.db2.gz WCFMXTCDVLAUHQ-CYBMUJFWSA-N 1 2 276.384 1.818 50 0 CDAALO OC[C@H]1CCCN1c1cc(N2CCCCCC2)nc[nH+]1 ZINC000084338686 178858816 /nfs/dbraw/zinc/85/88/16/178858816.db2.gz WCFMXTCDVLAUHQ-CYBMUJFWSA-N 1 2 276.384 1.818 50 0 CDAALO CSCC[NH+]1CCN(C(=O)c2c(O)cccc2F)CC1 ZINC000584884404 349342412 /nfs/dbraw/zinc/34/24/12/349342412.db2.gz SYCNAIWBYSMEBR-UHFFFAOYSA-N 1 2 298.383 1.652 50 0 CDAALO O=C(C[C@@H]1CCOC1)N1CCC(Cn2cc[nH+]c2)CC1 ZINC000584894664 349355046 /nfs/dbraw/zinc/35/50/46/349355046.db2.gz CJXOSKKMWLUIIA-AWEZNQCLSA-N 1 2 277.368 1.548 50 0 CDAALO O=C(NCCCNc1cccnc1)c1ccc2[nH+]ccn2c1 ZINC000091468828 180164914 /nfs/dbraw/zinc/16/49/14/180164914.db2.gz HUHWUIDIOFYPBY-UHFFFAOYSA-N 1 2 295.346 1.961 50 0 CDAALO C/C=C/C=C\C(=O)N1CCN(C2=[NH+]C[C@H](C)S2)CC1 ZINC000096443759 351563356 /nfs/dbraw/zinc/56/33/56/351563356.db2.gz JFAAYJJBLJHMJY-UXVFWXEMSA-N 1 2 279.409 1.754 50 0 CDAALO Cn1cnc(C(=O)N2CCC[C@@H](c3[nH]cc[nH+]3)C2)c1 ZINC000408007946 363097612 /nfs/dbraw/zinc/09/76/12/363097612.db2.gz MCDKCBYLCXHWFG-SNVBAGLBSA-N 1 2 259.313 1.163 50 0 CDAALO CC[NH+]1CCN(Cc2n[nH]c(CCc3ccccc3)n2)CC1 ZINC000065503336 363295422 /nfs/dbraw/zinc/29/54/22/363295422.db2.gz FSLFYQZHJBKWEH-UHFFFAOYSA-N 1 2 299.422 1.727 50 0 CDAALO C[C@@H](Oc1ccc(F)cc1F)C(=O)N1CC[NH+](C)CC1 ZINC000012380400 356296316 /nfs/dbraw/zinc/29/63/16/356296316.db2.gz IRECDOYRHMAXGP-SNVBAGLBSA-N 1 2 284.306 1.506 50 0 CDAALO CCN(CC)c1[nH+]cccc1CNC(=O)c1cnccn1 ZINC000014970335 356402336 /nfs/dbraw/zinc/40/23/36/356402336.db2.gz TWYPHCNBHQFZHC-UHFFFAOYSA-N 1 2 285.351 1.648 50 0 CDAALO COc1ccc(C(=O)OCC[NH+]2CCOCC2)cc1 ZINC000019913386 356515423 /nfs/dbraw/zinc/51/54/23/356515423.db2.gz DPHOKLZALQVXFM-UHFFFAOYSA-N 1 2 265.309 1.184 50 0 biogenic CDAALO COCC(=O)N[C@@H](C)c1ccc(-n2cc[nH+]c2)cc1 ZINC000023160484 356631659 /nfs/dbraw/zinc/63/16/59/356631659.db2.gz SGGIDXOVEVKVDC-NSHDSACASA-N 1 2 259.309 1.696 50 0 CDAALO O=C(NCc1ccc(N2CCCC2)[nH+]c1)c1ccc(=O)[nH]c1 ZINC000023101344 356627781 /nfs/dbraw/zinc/62/77/81/356627781.db2.gz MTEUGBIOJPSRPO-UHFFFAOYSA-N 1 2 298.346 1.300 50 0 CDAALO Cn1nnnc1SCc1cn2cc(Cl)ccc2[nH+]1 ZINC000012589047 370663700 /nfs/dbraw/zinc/66/37/00/370663700.db2.gz OFTHBYAALWNUOT-UHFFFAOYSA-N 1 2 280.744 1.804 50 0 CDAALO CCCCC(=O)NCc1cc[nH+]c(N2CCOCC2)c1 ZINC000025290118 356672000 /nfs/dbraw/zinc/67/20/00/356672000.db2.gz DFHAEWLEFXPUFT-UHFFFAOYSA-N 1 2 277.368 1.725 50 0 CDAALO C[C@H]1COCCN1C(=O)c1ccc(-n2cc[nH+]c2)nc1 ZINC000029915000 356745610 /nfs/dbraw/zinc/74/56/10/356745610.db2.gz KNUJSRCOUFZLEC-NSHDSACASA-N 1 2 272.308 1.128 50 0 CDAALO CC(C)(C)OC(=O)N[C@H]1CCC[N@@H+](C2COC2)C1 ZINC000067802911 356901705 /nfs/dbraw/zinc/90/17/05/356901705.db2.gz YGLAKKRUEGJYMY-JTQLQIEISA-N 1 2 256.346 1.374 50 0 CDAALO CC(C)(C)OC(=O)N[C@H]1CCC[N@H+](C2COC2)C1 ZINC000067802911 356901709 /nfs/dbraw/zinc/90/17/09/356901709.db2.gz YGLAKKRUEGJYMY-JTQLQIEISA-N 1 2 256.346 1.374 50 0 CDAALO Cc1cc(C)nc(N[C@H](C)C[NH+]2CCOCC2)n1 ZINC000042338298 357064657 /nfs/dbraw/zinc/06/46/57/357064657.db2.gz MAVHIGSYDCRLSZ-GFCCVEGCSA-N 1 2 250.346 1.226 50 0 CDAALO COC(=O)[C@@H]1C[C@H](Oc2ccc(C(C)=O)cc2)C[NH2+]1 ZINC000042783166 357080297 /nfs/dbraw/zinc/08/02/97/357080297.db2.gz JPAFHQGTHNAWHX-STQMWFEESA-N 1 2 263.293 1.172 50 0 CDAALO COC(=O)C1=C(O)CC[N@H+](CCc2ccccc2)C1 ZINC000049786394 357222856 /nfs/dbraw/zinc/22/28/56/357222856.db2.gz URYCIMSKJIWGEO-ZDUSSCGKSA-N 1 2 261.321 1.293 50 0 CDAALO COC(=O)C1=C(O)CC[N@@H+](CCc2ccccc2)C1 ZINC000049786394 357222857 /nfs/dbraw/zinc/22/28/57/357222857.db2.gz URYCIMSKJIWGEO-ZDUSSCGKSA-N 1 2 261.321 1.293 50 0 CDAALO COC(=O)[C@H]1C[N@H+](CCc2ccccc2)CCC1=O ZINC000049786394 357222859 /nfs/dbraw/zinc/22/28/59/357222859.db2.gz URYCIMSKJIWGEO-ZDUSSCGKSA-N 1 2 261.321 1.293 50 0 CDAALO COC(=O)[C@H]1C[N@@H+](CCc2ccccc2)CCC1=O ZINC000049786394 357222860 /nfs/dbraw/zinc/22/28/60/357222860.db2.gz URYCIMSKJIWGEO-ZDUSSCGKSA-N 1 2 261.321 1.293 50 0 CDAALO COc1ccc(F)cc1-n1c[nH+]c(CCNC(C)=O)c1 ZINC000065373723 357533440 /nfs/dbraw/zinc/53/34/40/357533440.db2.gz GOMZIZPKBNQOQD-UHFFFAOYSA-N 1 2 277.299 1.699 50 0 CDAALO COC[C@@H]([NH2+]CC(=O)N1CCCCC1)c1ccc(C)o1 ZINC000097110698 357986458 /nfs/dbraw/zinc/98/64/58/357986458.db2.gz PORZJXXNOCELJK-CYBMUJFWSA-N 1 2 280.368 1.878 50 0 CDAALO Cc1ccc(C)c(OC[C@H](O)C[NH+]2CCOCC2)c1 ZINC000019790774 358141997 /nfs/dbraw/zinc/14/19/97/358141997.db2.gz HVMGGHDPXHODHE-CQSZACIVSA-N 1 2 265.353 1.375 50 0 CDAALO Cc1cc(NC(=O)N[C@H]2CCc3ncnn3C2)cc[nH+]1 ZINC000120326453 358748305 /nfs/dbraw/zinc/74/83/05/358748305.db2.gz FZWJRNXVPSGSGO-NSHDSACASA-N 1 2 272.312 1.118 50 0 CDAALO COc1cc(-c2cc(NCCO)nc(N)[nH+]2)c(Cl)cn1 ZINC000097259321 358762498 /nfs/dbraw/zinc/76/24/98/358762498.db2.gz MVJYDPODTNHDBD-UHFFFAOYSA-N 1 2 295.730 1.187 50 0 CDAALO OC[C@H]1C[C@@H](O)C[N@@H+]1Cc1c(Cl)cccc1Cl ZINC000185136380 358776198 /nfs/dbraw/zinc/77/61/98/358776198.db2.gz XDNDKBSSAVWBQN-RKDXNWHRSA-N 1 2 276.163 1.921 50 0 CDAALO OC[C@H]1C[C@@H](O)C[N@H+]1Cc1c(Cl)cccc1Cl ZINC000185136380 358776201 /nfs/dbraw/zinc/77/62/01/358776201.db2.gz XDNDKBSSAVWBQN-RKDXNWHRSA-N 1 2 276.163 1.921 50 0 CDAALO Cc1c[nH]c(CNC(=O)CSc2ccccn2)[nH+]1 ZINC000215787537 358903604 /nfs/dbraw/zinc/90/36/04/358903604.db2.gz AJCUIJPVNCOVPN-UHFFFAOYSA-N 1 2 262.338 1.522 50 0 CDAALO Cn1cc[nH+]c1[C@H](NC(=O)c1cc(CO)ccn1)C1CC1 ZINC000220680268 359189620 /nfs/dbraw/zinc/18/96/20/359189620.db2.gz FIRDLAQBKOFZOG-CYBMUJFWSA-N 1 2 286.335 1.189 50 0 CDAALO CCCOCC[N@@H+]1CCn2nc([C@@H](O)C3CC3)cc2C1 ZINC000219925441 359138892 /nfs/dbraw/zinc/13/88/92/359138892.db2.gz KPOYCOGSKKDRHG-HNNXBMFYSA-N 1 2 279.384 1.569 50 0 CDAALO CCCOCC[N@H+]1CCn2nc([C@@H](O)C3CC3)cc2C1 ZINC000219925441 359138898 /nfs/dbraw/zinc/13/88/98/359138898.db2.gz KPOYCOGSKKDRHG-HNNXBMFYSA-N 1 2 279.384 1.569 50 0 CDAALO Cc1c[nH]c([C@@H](C)NC(=O)c2ccn(C(F)F)n2)[nH+]1 ZINC000220169507 359155005 /nfs/dbraw/zinc/15/50/05/359155005.db2.gz JKRMOUYMXUTRGF-SSDOTTSWSA-N 1 2 269.255 1.801 50 0 CDAALO Cc1[nH+]c2ccccc2n1CC(=O)N[C@@H](C)Cn1cncn1 ZINC000299273655 361602716 /nfs/dbraw/zinc/60/27/16/361602716.db2.gz WAJSZJHKYQSMMO-NSHDSACASA-N 1 2 298.350 1.141 50 0 CDAALO Cc1oncc1C[NH+]1CCN(C(=O)Cc2ccccc2)CC1 ZINC000188836891 365439457 /nfs/dbraw/zinc/43/94/57/365439457.db2.gz SNVROKRRJXTWLA-UHFFFAOYSA-N 1 2 299.374 1.870 50 0 CDAALO O=C(c1ccsc1)N1CC[NH2+][C@@H](c2ccncc2)C1 ZINC000252478560 367551702 /nfs/dbraw/zinc/55/17/02/367551702.db2.gz APJREJRTEUKJBU-CYBMUJFWSA-N 1 2 273.361 1.930 50 0 CDAALO Cc1[nH+]c2cc(F)c(F)cc2n1CC(=O)N(C)[C@@H](C)CO ZINC000283665643 368353258 /nfs/dbraw/zinc/35/32/58/368353258.db2.gz PAWXHCWCVFGPLQ-QMMMGPOBSA-N 1 2 297.305 1.462 50 0 CDAALO COCCc1noc([C@@H]2CCC[N@@H+]2CCn2cccn2)n1 ZINC000299761135 372746944 /nfs/dbraw/zinc/74/69/44/372746944.db2.gz VFJUALAQHAFCGU-LBPRGKRZSA-N 1 2 291.355 1.292 50 0 CDAALO COCCc1noc([C@@H]2CCC[N@H+]2CCn2cccn2)n1 ZINC000299761135 372746949 /nfs/dbraw/zinc/74/69/49/372746949.db2.gz VFJUALAQHAFCGU-LBPRGKRZSA-N 1 2 291.355 1.292 50 0 CDAALO COC(=O)[C@H]1C[N@H+](CCc2scnc2C)C[C@@H](C)O1 ZINC000095414036 374916571 /nfs/dbraw/zinc/91/65/71/374916571.db2.gz LHVICIDQAYPWGR-MWLCHTKSSA-N 1 2 284.381 1.256 50 0 CDAALO COC(=O)[C@H]1C[N@@H+](CCc2scnc2C)C[C@@H](C)O1 ZINC000095414036 374916578 /nfs/dbraw/zinc/91/65/78/374916578.db2.gz LHVICIDQAYPWGR-MWLCHTKSSA-N 1 2 284.381 1.256 50 0 CDAALO CCO[C@@H](CC)C(=O)N[C@@H]1CCc2[nH+]ccn2C1 ZINC000097197400 375152284 /nfs/dbraw/zinc/15/22/84/375152284.db2.gz TYNRPQRAJKLTBG-MNOVXSKESA-N 1 2 251.330 1.129 50 0 CDAALO CC(=O)Nc1nc(CN2CCn3cc[nH+]c3C2)cs1 ZINC000097201739 375155373 /nfs/dbraw/zinc/15/53/73/375155373.db2.gz YEBVAKHEOMRUQH-UHFFFAOYSA-N 1 2 277.353 1.314 50 0 CDAALO CC[C@@H](C(=O)Nc1cc(C)on1)N1CCn2cc[nH+]c2C1 ZINC000097201396 375155546 /nfs/dbraw/zinc/15/55/46/375155546.db2.gz ALUBMZBNHWZYEM-NSHDSACASA-N 1 2 289.339 1.412 50 0 CDAALO C[C@@H]1CCCC[C@H]1NC(=O)C[N@@H+]1CCC[C@H]1C(=O)N(C)C ZINC000242164649 376021460 /nfs/dbraw/zinc/02/14/60/376021460.db2.gz WWSGGFQEDVGKMO-MCIONIFRSA-N 1 2 295.427 1.234 50 0 CDAALO C[C@@H]1CCCC[C@H]1NC(=O)C[N@H+]1CCC[C@H]1C(=O)N(C)C ZINC000242164649 376021465 /nfs/dbraw/zinc/02/14/65/376021465.db2.gz WWSGGFQEDVGKMO-MCIONIFRSA-N 1 2 295.427 1.234 50 0 CDAALO Cn1cc[nH+]c1-c1cccc(NC(=O)[C@H]2CC(=O)N(C)C2)c1 ZINC000065152360 376031732 /nfs/dbraw/zinc/03/17/32/376031732.db2.gz ZWKKSBSYZAQWAO-LBPRGKRZSA-N 1 2 298.346 1.504 50 0 CDAALO Cc1cc(-n2cnnc2[C@H](C)[NH+]2CCCC2)n(C)n1 ZINC000071278820 379560460 /nfs/dbraw/zinc/56/04/60/379560460.db2.gz FKAOPMQRWGIDQM-NSHDSACASA-N 1 2 260.345 1.466 50 0 CDAALO CCS(=O)(=O)CCNc1cc(N2CCCCC2)nc[nH+]1 ZINC000065529020 390551350 /nfs/dbraw/zinc/55/13/50/390551350.db2.gz UNWINQQTMLOVBC-UHFFFAOYSA-N 1 2 298.412 1.314 50 0 CDAALO CCS(=O)(=O)NCc1[nH+]ccn1CCc1ccccc1 ZINC000097052443 390664760 /nfs/dbraw/zinc/66/47/60/390664760.db2.gz DVYUAZCYWJMBMI-UHFFFAOYSA-N 1 2 293.392 1.565 50 0 CDAALO CCc1ccc2c(c1)c1n[nH+]c(NN)nc1n2CC ZINC000000522391 391196025 /nfs/dbraw/zinc/19/60/25/391196025.db2.gz FIQZEOMLFVLAKG-UHFFFAOYSA-N 1 2 256.313 1.847 50 0 aggregator CDAALO C[C@@H]1CN(C(=O)[C@@H]2CCn3cc[nH+]c3C2)C[C@H](C)O1 ZINC000095992232 391722566 /nfs/dbraw/zinc/72/25/66/391722566.db2.gz FDVPKZZOZLWRGS-GRYCIOLGSA-N 1 2 263.341 1.081 50 0 CDAALO CCCc1nnnn1Cc1cn2c(cccc2C)[nH+]1 ZINC000096410888 393181253 /nfs/dbraw/zinc/18/12/53/393181253.db2.gz UHUWARYLCYOHRF-UHFFFAOYSA-N 1 2 256.313 1.630 50 0 CDAALO O=C(C[C@H]1CCCOC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000082315868 135006108 /nfs/dbraw/zinc/00/61/08/135006108.db2.gz CYIATRGLWXGJJE-CQSZACIVSA-N 1 2 289.379 1.547 50 0 CDAALO Cc1nc(N2CCC[C@H](CS(C)(=O)=O)C2)c(C)c(C)[nH+]1 ZINC000091459747 135070567 /nfs/dbraw/zinc/07/05/67/135070567.db2.gz CXPULSVNMMGBMP-ZDUSSCGKSA-N 1 2 297.424 1.663 50 0 CDAALO COc1ccc(C[N@H+](C)[C@H](C)C(N)=O)c(OC)c1 ZINC000007729996 170299272 /nfs/dbraw/zinc/29/92/72/170299272.db2.gz JTBFKBIINCCSMC-SECBINFHSA-N 1 2 252.314 1.009 50 0 CDAALO COc1ccc(C[N@@H+](C)[C@H](C)C(N)=O)c(OC)c1 ZINC000007729996 170299274 /nfs/dbraw/zinc/29/92/74/170299274.db2.gz JTBFKBIINCCSMC-SECBINFHSA-N 1 2 252.314 1.009 50 0 CDAALO C[N@H+](CC(=O)NC(=O)NC1CCCC1)Cc1ccco1 ZINC000008197270 170324040 /nfs/dbraw/zinc/32/40/40/170324040.db2.gz NFFKDNAVDYIXFH-UHFFFAOYSA-N 1 2 279.340 1.480 50 0 CDAALO C[N@@H+](CC(=O)NC(=O)NC1CCCC1)Cc1ccco1 ZINC000008197270 170324042 /nfs/dbraw/zinc/32/40/42/170324042.db2.gz NFFKDNAVDYIXFH-UHFFFAOYSA-N 1 2 279.340 1.480 50 0 CDAALO C[N@H+](CC(=O)NC(=O)NC(C)(C)C)Cc1ccco1 ZINC000008197082 170324121 /nfs/dbraw/zinc/32/41/21/170324121.db2.gz WTXYSRYKXPAXNC-UHFFFAOYSA-N 1 2 267.329 1.336 50 0 CDAALO C[N@@H+](CC(=O)NC(=O)NC(C)(C)C)Cc1ccco1 ZINC000008197082 170324122 /nfs/dbraw/zinc/32/41/22/170324122.db2.gz WTXYSRYKXPAXNC-UHFFFAOYSA-N 1 2 267.329 1.336 50 0 CDAALO CCNC(=O)C[N@H+](CC)CC(=O)Nc1cccc(CC)c1 ZINC000008309412 170330143 /nfs/dbraw/zinc/33/01/43/170330143.db2.gz GTQGYCVKIKISKR-UHFFFAOYSA-N 1 2 291.395 1.646 50 0 CDAALO CCNC(=O)C[N@@H+](CC)CC(=O)Nc1cccc(CC)c1 ZINC000008309412 170330144 /nfs/dbraw/zinc/33/01/44/170330144.db2.gz GTQGYCVKIKISKR-UHFFFAOYSA-N 1 2 291.395 1.646 50 0 CDAALO CCOc1ccccc1C(=O)NCC[NH+]1CCOCC1 ZINC000020190002 171056336 /nfs/dbraw/zinc/05/63/36/171056336.db2.gz NLBNPPMKKOHPBZ-UHFFFAOYSA-N 1 2 278.352 1.147 50 0 CDAALO Cc1ccc2oc(=O)cc(C[NH+]3CCOCC3)c2c1 ZINC000020414174 171182838 /nfs/dbraw/zinc/18/28/38/171182838.db2.gz ICJPSOWZOAYPBH-UHFFFAOYSA-N 1 2 259.305 1.934 50 0 CDAALO Cc1cc(OC[C@H](O)C[NH+]2CCOCC2)ccc1Cl ZINC000022405254 171387132 /nfs/dbraw/zinc/38/71/32/171387132.db2.gz VLVPAAAHSAUNNB-GFCCVEGCSA-N 1 2 285.771 1.720 50 0 CDAALO CNC(=O)[C@@H](C)N(C)C(=O)c1ccccc1-c1[nH]cc[nH+]1 ZINC000067790491 175791927 /nfs/dbraw/zinc/79/19/27/175791927.db2.gz PHURDSBBSDVJTE-SNVBAGLBSA-N 1 2 286.335 1.283 50 0 CDAALO Cn1cc[nH+]c1CN(CCO)C(=O)[C@@H]1CC=CCC1 ZINC000067981947 175805378 /nfs/dbraw/zinc/80/53/78/175805378.db2.gz QJQIQCJXDQQVFH-GFCCVEGCSA-N 1 2 263.341 1.097 50 0 CDAALO CCOC(=O)C[C@H]1CCCC[N@@H+]1Cc1nc(COC)no1 ZINC000072131742 176321713 /nfs/dbraw/zinc/32/17/13/176321713.db2.gz MJLPDQDSZBZOOL-LLVKDONJSA-N 1 2 297.355 1.524 50 0 CDAALO CCOC(=O)C[C@H]1CCCC[N@H+]1Cc1nc(COC)no1 ZINC000072131742 176321714 /nfs/dbraw/zinc/32/17/14/176321714.db2.gz MJLPDQDSZBZOOL-LLVKDONJSA-N 1 2 297.355 1.524 50 0 CDAALO CC(C)(C)OC(=O)N1CCC(c2nc(C[NH3+])n[nH]2)CC1 ZINC000072236514 176345558 /nfs/dbraw/zinc/34/55/58/176345558.db2.gz GJQOUBFXUZYQCM-UHFFFAOYSA-N 1 2 281.360 1.378 50 0 CDAALO CC(C)(C)OC(=O)N[C@@H]1CC[N@H+](CC(=O)NCC2CC2)C1 ZINC000095629443 265305648 /nfs/dbraw/zinc/30/56/48/265305648.db2.gz CCNQHNUQYJLFHF-GFCCVEGCSA-N 1 2 297.399 1.112 50 0 CDAALO CC(C)(C)OC(=O)N[C@@H]1CC[N@@H+](CC(=O)NCC2CC2)C1 ZINC000095629443 265305654 /nfs/dbraw/zinc/30/56/54/265305654.db2.gz CCNQHNUQYJLFHF-GFCCVEGCSA-N 1 2 297.399 1.112 50 0 CDAALO CCC[C@@H](NC(=O)N(C)Cc1cc[nH]n1)c1[nH+]ccn1C ZINC000534668924 328346360 /nfs/dbraw/zinc/34/63/60/328346360.db2.gz QBKPCUQJCLGIMH-GFCCVEGCSA-N 1 2 290.371 1.826 50 0 CDAALO CC(C)n1cc[nH+]c1CNC(=O)C[C@@H]1CCCOC1 ZINC000534673040 328348452 /nfs/dbraw/zinc/34/84/52/328348452.db2.gz AKSLSUJJFCCBRP-LBPRGKRZSA-N 1 2 265.357 1.897 50 0 CDAALO C[NH+](C)Cc1nnc(NCCCC[C@H]2CCCO2)o1 ZINC001772708959 1159442365 /nfs/dbraw/zinc/44/23/65/1159442365.db2.gz DEVDOESLHMRNFL-NSHDSACASA-N 1 2 268.361 1.892 50 0 CDAALO Cc1nc([C@H](C)Nc2cc(C(C)C)[nH+]c(N)n2)n[nH]1 ZINC000091871314 482588303 /nfs/dbraw/zinc/58/83/03/482588303.db2.gz ASKUIHLLPXBSSF-ZETCQYMHSA-N 1 2 261.333 1.782 50 0 CDAALO COc1cccc(N2CC[N@@H+]([C@H]3CCSC3)CC2=O)c1 ZINC000670453921 483024073 /nfs/dbraw/zinc/02/40/73/483024073.db2.gz CIEVGORQRFHZAQ-ZDUSSCGKSA-N 1 2 292.404 1.849 50 0 CDAALO COc1cccc(N2CC[N@H+]([C@H]3CCSC3)CC2=O)c1 ZINC000670453921 483024080 /nfs/dbraw/zinc/02/40/80/483024080.db2.gz CIEVGORQRFHZAQ-ZDUSSCGKSA-N 1 2 292.404 1.849 50 0 CDAALO Cc1csc(C[N@@H+](C)Cc2c(CO)cnc(C)c2O)n1 ZINC000670472069 483077145 /nfs/dbraw/zinc/07/71/45/483077145.db2.gz QOCKWLHRGPUSRN-UHFFFAOYSA-N 1 2 293.392 1.985 50 0 CDAALO Cc1csc(C[N@H+](C)Cc2c(CO)cnc(C)c2O)n1 ZINC000670472069 483077150 /nfs/dbraw/zinc/07/71/50/483077150.db2.gz QOCKWLHRGPUSRN-UHFFFAOYSA-N 1 2 293.392 1.985 50 0 CDAALO Cc1cnc(CN2CCc3c([nH+]c(C4CC4)n3C)C2)cn1 ZINC000084258465 483269442 /nfs/dbraw/zinc/26/94/42/483269442.db2.gz 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/nfs/dbraw/zinc/09/65/04/926096504.db2.gz GQZVPAPTBGCBBK-UHFFFAOYSA-N 1 2 289.364 1.005 50 0 CDAALO C[C@@H]1C[NH+]=C(N2CCN(C(=O)c3cccs3)CC2)S1 ZINC000098013569 230390605 /nfs/dbraw/zinc/39/06/05/230390605.db2.gz FEEWMIOQJPUIMM-SNVBAGLBSA-N 1 2 295.433 1.997 50 0 CDAALO O=C(NC[C@H]1CCC[N@H+](Cc2cnc[nH]2)C1)c1ccco1 ZINC000095513066 185002069 /nfs/dbraw/zinc/00/20/69/185002069.db2.gz FWGTZRBHMIPGCU-GFCCVEGCSA-N 1 2 288.351 1.645 50 0 CDAALO O=C(NC[C@H]1CCC[N@@H+](Cc2cnc[nH]2)C1)c1ccco1 ZINC000095513066 185002070 /nfs/dbraw/zinc/00/20/70/185002070.db2.gz FWGTZRBHMIPGCU-GFCCVEGCSA-N 1 2 288.351 1.645 50 0 CDAALO CC(C)[C@@H](NC(=O)[C@@H]1CCN(C)C(=O)C1)c1[nH+]ccn1C ZINC000095950156 185039416 /nfs/dbraw/zinc/03/94/16/185039416.db2.gz SMTSBZBPPZYSFB-DGCLKSJQSA-N 1 2 292.383 1.102 50 0 CDAALO CSCCN(C)c1cc(N2CCSCC2)nc[nH+]1 ZINC000239653705 361747071 /nfs/dbraw/zinc/74/70/71/361747071.db2.gz BKVBXYAERYUUBF-UHFFFAOYSA-N 1 2 284.454 1.829 50 0 CDAALO CSCCN(C)c1cc(N2CCSCC2)[nH+]cn1 ZINC000239653705 361747073 /nfs/dbraw/zinc/74/70/73/361747073.db2.gz BKVBXYAERYUUBF-UHFFFAOYSA-N 1 2 284.454 1.829 50 0 CDAALO C[C@@H]1OCC[C@H]1S(=O)(=O)Cc1cn2ccccc2[nH+]1 ZINC000097021097 185153752 /nfs/dbraw/zinc/15/37/52/185153752.db2.gz WDWUPISBBZKCFB-CMPLNLGQSA-N 1 2 280.349 1.427 50 0 CDAALO Cn1c[nH+]cc1CCNC(=O)C1Cc2ccccc2C1 ZINC000585079443 539050375 /nfs/dbraw/zinc/05/03/75/539050375.db2.gz SCWZDSYASHPWFF-UHFFFAOYSA-N 1 2 269.348 1.494 50 0 CDAALO CN(C)c1cc(Cn2c(=O)[nH]c3ccccc3c2=O)cc[nH+]1 ZINC000036397284 362063649 /nfs/dbraw/zinc/06/36/49/362063649.db2.gz RDRHIKLRCFCENR-UHFFFAOYSA-N 1 2 296.330 1.199 50 0 CDAALO CC(C)(C)C(=O)NCCNc1cc(-n2cccc2)nc[nH+]1 ZINC000085472094 179077074 /nfs/dbraw/zinc/07/70/74/179077074.db2.gz FNHADWUQZFJSTJ-UHFFFAOYSA-N 1 2 287.367 1.842 50 0 CDAALO C[NH+]1CCN(c2cc(O)ccc2Br)CC1 ZINC000218753773 348755192 /nfs/dbraw/zinc/75/51/92/348755192.db2.gz GBVJNMFYHQMFLJ-UHFFFAOYSA-N 1 2 271.158 1.907 50 0 CDAALO Cc1cc(CNC(=O)N2CCSCC2)c[nH+]c1C ZINC000584896316 349357653 /nfs/dbraw/zinc/35/76/53/349357653.db2.gz JIKODWUUOABHFJ-UHFFFAOYSA-N 1 2 265.382 1.957 50 0 CDAALO C[C@H](c1nc(C(C)(C)C)no1)[N@@H+]1CCC[C@@H](O)C1 ZINC000106820981 186138199 /nfs/dbraw/zinc/13/81/99/186138199.db2.gz AUCBWFAEZKMZKP-NXEZZACHSA-N 1 2 253.346 1.885 50 0 CDAALO C[C@H](c1nc(C(C)(C)C)no1)[N@H+]1CCC[C@@H](O)C1 ZINC000106820981 186138200 /nfs/dbraw/zinc/13/82/00/186138200.db2.gz AUCBWFAEZKMZKP-NXEZZACHSA-N 1 2 253.346 1.885 50 0 CDAALO COC[C@H](O)C[N@@H+]1CCC[C@@H]1c1noc(C(C)C)n1 ZINC000107049806 186156660 /nfs/dbraw/zinc/15/66/60/186156660.db2.gz QSLIWBVBVGAGTG-GHMZBOCLSA-N 1 2 269.345 1.337 50 0 CDAALO COC[C@H](O)C[N@H+]1CCC[C@@H]1c1noc(C(C)C)n1 ZINC000107049806 186156662 /nfs/dbraw/zinc/15/66/62/186156662.db2.gz QSLIWBVBVGAGTG-GHMZBOCLSA-N 1 2 269.345 1.337 50 0 CDAALO CCOC(=O)[C@H]1CCC[N@H+](Cc2nc(CC3CC3)no2)C1 ZINC000012458824 351146843 /nfs/dbraw/zinc/14/68/43/351146843.db2.gz RXHDNBOPDYZEEB-LBPRGKRZSA-N 1 2 293.367 1.797 50 0 CDAALO CCOC(=O)[C@H]1CCC[N@@H+](Cc2nc(CC3CC3)no2)C1 ZINC000012458824 351146844 /nfs/dbraw/zinc/14/68/44/351146844.db2.gz RXHDNBOPDYZEEB-LBPRGKRZSA-N 1 2 293.367 1.797 50 0 CDAALO O=C1C[C@H]([NH+]2CCSCC2)C(=O)N1c1ccc(F)cc1 ZINC000000063621 355883640 /nfs/dbraw/zinc/88/36/40/355883640.db2.gz LLMKTDQDFYIJMW-LBPRGKRZSA-N 1 2 294.351 1.506 50 0 CDAALO CCOC(=O)C(=C[NH+]=c1cc[nH]cc1)C(=O)OCC ZINC000002399876 355969249 /nfs/dbraw/zinc/96/92/49/355969249.db2.gz CFYQYHJVXJFHPQ-UHFFFAOYSA-N 1 2 264.281 1.504 50 0 CDAALO CCOC(=O)C(=CNc1cc[nH+]cc1)C(=O)OCC ZINC000002399876 355969250 /nfs/dbraw/zinc/96/92/50/355969250.db2.gz CFYQYHJVXJFHPQ-UHFFFAOYSA-N 1 2 264.281 1.504 50 0 CDAALO O=C(Cc1ccc(Cl)cc1)NCCc1c[nH+]c[nH]1 ZINC000013607906 356350433 /nfs/dbraw/zinc/35/04/33/356350433.db2.gz FPWRAEJQCZZCCE-UHFFFAOYSA-N 1 2 263.728 1.965 50 0 CDAALO O=C(Cc1ccc(Cl)cc1)NCCc1c[nH]c[nH+]1 ZINC000013607906 356350435 /nfs/dbraw/zinc/35/04/35/356350435.db2.gz FPWRAEJQCZZCCE-UHFFFAOYSA-N 1 2 263.728 1.965 50 0 CDAALO CN(C)c1ccc(CNS(=O)(=O)c2cccs2)c[nH+]1 ZINC000032825796 356383272 /nfs/dbraw/zinc/38/32/72/356383272.db2.gz UBDXRIHRDLUDFD-UHFFFAOYSA-N 1 2 297.405 1.688 50 0 CDAALO Cc1cc(NC(=O)C[N@@H+]2CCc3ccccc3C2)on1 ZINC000014901460 356400841 /nfs/dbraw/zinc/40/08/41/356400841.db2.gz MJGZMIQIYVJHOI-UHFFFAOYSA-N 1 2 271.320 1.980 50 0 CDAALO Cc1cc(NC(=O)C[N@H+]2CCc3ccccc3C2)on1 ZINC000014901460 356400843 /nfs/dbraw/zinc/40/08/43/356400843.db2.gz MJGZMIQIYVJHOI-UHFFFAOYSA-N 1 2 271.320 1.980 50 0 CDAALO O=C1C[N@H+](CCCOc2ccc(F)cc2)CCN1 ZINC000015479687 356417236 /nfs/dbraw/zinc/41/72/36/356417236.db2.gz QFOJWUBQRWNXSO-UHFFFAOYSA-N 1 2 252.289 1.026 50 0 CDAALO O=C1C[N@@H+](CCCOc2ccc(F)cc2)CCN1 ZINC000015479687 356417239 /nfs/dbraw/zinc/41/72/39/356417239.db2.gz QFOJWUBQRWNXSO-UHFFFAOYSA-N 1 2 252.289 1.026 50 0 CDAALO COc1ccc(/C=C/C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000019973752 356520603 /nfs/dbraw/zinc/52/06/03/356520603.db2.gz BTCIUMLFLWILBM-QPJJXVBHSA-N 1 2 290.363 1.157 50 0 biogenic CDAALO 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/nfs/dbraw/zinc/11/36/38/358113638.db2.gz MDXKIIHOOZCDOK-WZRBSPASSA-N 1 2 263.341 1.602 50 0 CDAALO Cc1cn2c([nH+]1)CC[C@@H](NC(=O)c1occc1C)C2 ZINC000097198457 358187940 /nfs/dbraw/zinc/18/79/40/358187940.db2.gz APBOAYQVNFGULB-LLVKDONJSA-N 1 2 259.309 1.838 50 0 CDAALO O=C1[C@H]2CC[C@H](C[N@H+](Cc3c[nH]cn3)C2)N1CC1CC1 ZINC000095358247 358684733 /nfs/dbraw/zinc/68/47/33/358684733.db2.gz JUCSIEXRLZEDSI-GXTWGEPZSA-N 1 2 274.368 1.243 50 0 CDAALO O=C1[C@H]2CC[C@H](C[N@@H+](Cc3c[nH]cn3)C2)N1CC1CC1 ZINC000095358247 358684736 /nfs/dbraw/zinc/68/47/36/358684736.db2.gz JUCSIEXRLZEDSI-GXTWGEPZSA-N 1 2 274.368 1.243 50 0 CDAALO CC(C)c1nnsc1CNC(=O)[C@H]1CCCC[N@@H+]1C ZINC000097347462 358769691 /nfs/dbraw/zinc/76/96/91/358769691.db2.gz FNGHZGWLDBGKKR-SNVBAGLBSA-N 1 2 282.413 1.762 50 0 CDAALO CC(C)c1nnsc1CNC(=O)[C@H]1CCCC[N@H+]1C ZINC000097347462 358769693 /nfs/dbraw/zinc/76/96/93/358769693.db2.gz FNGHZGWLDBGKKR-SNVBAGLBSA-N 1 2 282.413 1.762 50 0 CDAALO Cn1cc(NC(=O)N[C@H](Cn2cc[nH+]c2)C(C)(C)C)nn1 ZINC000097776151 358799203 /nfs/dbraw/zinc/79/92/03/358799203.db2.gz JFDGLHNKGXJQPA-SNVBAGLBSA-N 1 2 291.359 1.248 50 0 CDAALO Cn1cncc1C(=O)N1CC[N@H+](C)C[C@@H]1c1ccccc1 ZINC000277551649 366518313 /nfs/dbraw/zinc/51/83/13/366518313.db2.gz WGMPHBBYRLOBRC-OAHLLOKOSA-N 1 2 284.363 1.549 50 0 CDAALO Cn1cncc1C(=O)N1CC[N@@H+](C)C[C@@H]1c1ccccc1 ZINC000277551649 366518319 /nfs/dbraw/zinc/51/83/19/366518319.db2.gz WGMPHBBYRLOBRC-OAHLLOKOSA-N 1 2 284.363 1.549 50 0 CDAALO Cc1nnc(C[N@@H+](C)Cc2ccc(-c3nn[nH]n3)cc2)o1 ZINC000215451751 358889325 /nfs/dbraw/zinc/88/93/25/358889325.db2.gz YVLIDXQISLZPMS-UHFFFAOYSA-N 1 2 285.311 1.190 50 0 CDAALO Cc1nnc(C[N@H+](C)Cc2ccc(-c3nn[nH]n3)cc2)o1 ZINC000215451751 358889327 /nfs/dbraw/zinc/88/93/27/358889327.db2.gz YVLIDXQISLZPMS-UHFFFAOYSA-N 1 2 285.311 1.190 50 0 CDAALO CSCC[C@H](O)C(=O)NCc1ccc2[nH]c(C)[nH+]c2c1 ZINC000215926333 358910873 /nfs/dbraw/zinc/91/08/73/358910873.db2.gz XNFLVMSEAPJSTJ-ZDUSSCGKSA-N 1 2 293.392 1.602 50 0 CDAALO CSCC[C@H](O)C(=O)NCc1ccc2[nH+]c(C)[nH]c2c1 ZINC000215926333 358910875 /nfs/dbraw/zinc/91/08/75/358910875.db2.gz XNFLVMSEAPJSTJ-ZDUSSCGKSA-N 1 2 293.392 1.602 50 0 CDAALO O[C@H](c1cc2n(n1)CC[N@H+](Cc1ccncc1)C2)C1CC1 ZINC000221443382 359249525 /nfs/dbraw/zinc/24/95/25/359249525.db2.gz WAVVOGFHKHQZDI-INIZCTEOSA-N 1 2 284.363 1.737 50 0 CDAALO O[C@H](c1cc2n(n1)CC[N@@H+](Cc1ccncc1)C2)C1CC1 ZINC000221443382 359249529 /nfs/dbraw/zinc/24/95/29/359249529.db2.gz WAVVOGFHKHQZDI-INIZCTEOSA-N 1 2 284.363 1.737 50 0 CDAALO C[C@@H]([NH2+][C@H](c1ccccc1)c1ccccn1)C(N)=O ZINC000026878164 359457159 /nfs/dbraw/zinc/45/71/59/359457159.db2.gz QOMATRZGSPXYKI-BXUZGUMPSA-N 1 2 255.321 1.634 50 0 CDAALO CNC(=O)NC[C@H](c1ccc(C)s1)[NH+]1CCOCC1 ZINC000176925620 189014854 /nfs/dbraw/zinc/01/48/54/189014854.db2.gz OALUEFQGXQTDPA-LLVKDONJSA-N 1 2 283.397 1.359 50 0 CDAALO COCc1n[nH]c(-c2cccc(C[NH+]3CCOCC3)c2)n1 ZINC000426387748 360662692 /nfs/dbraw/zinc/66/26/92/360662692.db2.gz QYQZCIWRAWEMFM-UHFFFAOYSA-N 1 2 288.351 1.450 50 0 CDAALO COCc1nnc(-c2cccc(C[NH+]3CCOCC3)c2)[nH]1 ZINC000426387748 360662696 /nfs/dbraw/zinc/66/26/96/360662696.db2.gz QYQZCIWRAWEMFM-UHFFFAOYSA-N 1 2 288.351 1.450 50 0 CDAALO CC(C)(C)NC(=O)Cn1c[nH+]c2cc3c(cc21)OCCO3 ZINC000064794859 361049824 /nfs/dbraw/zinc/04/98/24/361049824.db2.gz CJDKQBNVADAVKC-UHFFFAOYSA-N 1 2 289.335 1.722 50 0 CDAALO C[C@H](C(=O)N1C[C@H]2OCC[N@H+](C)[C@H]2C1)c1ccccc1 ZINC000129725292 364008358 /nfs/dbraw/zinc/00/83/58/364008358.db2.gz WNPDSRXJHDZNPR-AEGPPILISA-N 1 2 274.364 1.332 50 0 CDAALO C[C@H](C(=O)N1C[C@H]2OCC[N@@H+](C)[C@H]2C1)c1ccccc1 ZINC000129725292 364008361 /nfs/dbraw/zinc/00/83/61/364008361.db2.gz WNPDSRXJHDZNPR-AEGPPILISA-N 1 2 274.364 1.332 50 0 CDAALO Fc1c[nH+]ccc1N1CCN(CC(F)(F)F)CC1 ZINC000641271882 365286046 /nfs/dbraw/zinc/28/60/46/365286046.db2.gz IMPKUUNUGXVZHD-UHFFFAOYSA-N 1 2 263.238 1.905 50 0 CDAALO COCC[N@H+](Cc1ccc(C)o1)Cc1cc(=O)c(O)co1 ZINC000089656069 366900378 /nfs/dbraw/zinc/90/03/78/366900378.db2.gz 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OCCNc1nc(N2CCCC2)[nH+]c2ccccc21 ZINC000029078377 356729727 /nfs/dbraw/zinc/72/97/27/356729727.db2.gz AYKWMWPWLRMEFA-UHFFFAOYSA-N 1 2 258.325 1.634 50 0 CDAALO C[C@H]1C[C@@H]1C(=O)NCc1ccc[nH+]c1N1CCOCC1 ZINC000030312796 356748632 /nfs/dbraw/zinc/74/86/32/356748632.db2.gz HNWZZJWWIISFIM-AAEUAGOBSA-N 1 2 275.352 1.190 50 0 CDAALO CCn1cc(-n2c[nH+]c(CCNC(C)=O)c2)c(C)n1 ZINC000065386193 357534165 /nfs/dbraw/zinc/53/41/65/357534165.db2.gz WYVCUNKKJSGYAJ-UHFFFAOYSA-N 1 2 261.329 1.076 50 0 CDAALO Cc1oc(-c2ccco2)nc1C[N@@H+]1CC[C@H](O)[C@@H](O)C1 ZINC000067654736 357616258 /nfs/dbraw/zinc/61/62/58/357616258.db2.gz BBFPKGNEHOISTJ-RYUDHWBXSA-N 1 2 278.308 1.171 50 0 CDAALO Cc1oc(-c2ccco2)nc1C[N@H+]1CC[C@H](O)[C@@H](O)C1 ZINC000067654736 357616264 /nfs/dbraw/zinc/61/62/64/357616264.db2.gz BBFPKGNEHOISTJ-RYUDHWBXSA-N 1 2 278.308 1.171 50 0 CDAALO CCOC(=O)[C@@H](NC(=O)[C@@H]1CCn2c[nH+]cc2C1)C(C)C ZINC000095434772 357791155 /nfs/dbraw/zinc/79/11/55/357791155.db2.gz AAFFMDZZSHAVCL-YPMHNXCESA-N 1 2 293.367 1.149 50 0 CDAALO Cc1nnc(CN2CCN(c3cccc(C)[nH+]3)CC2)[nH]1 ZINC000097163413 358004883 /nfs/dbraw/zinc/00/48/83/358004883.db2.gz MCPWHUVVRIGTIQ-UHFFFAOYSA-N 1 2 272.356 1.139 50 0 CDAALO Cc1cn2c([nH+]1)CC[C@@H](NC(=O)Cc1ccc(C)nc1)C2 ZINC000097199253 358188006 /nfs/dbraw/zinc/18/80/06/358188006.db2.gz KYOAICGPLQQNGD-CQSZACIVSA-N 1 2 284.363 1.569 50 0 CDAALO CCN1C(=O)C[C@H](n2c(C)[nH+]c3ccccc32)C1=O ZINC000084459979 358235162 /nfs/dbraw/zinc/23/51/62/358235162.db2.gz CWBRWMQQJPAGKT-LBPRGKRZSA-N 1 2 257.293 1.665 50 0 CDAALO Cc1cnc(C)c(NC[C@@H](C)[N@@H+]2CCOC[C@@H]2C)n1 ZINC000195563826 358565573 /nfs/dbraw/zinc/56/55/73/358565573.db2.gz GYDXJPMAWSCGMD-NEPJUHHUSA-N 1 2 264.373 1.615 50 0 CDAALO Cc1cnc(C)c(NC[C@@H](C)[N@H+]2CCOC[C@@H]2C)n1 ZINC000195563826 358565577 /nfs/dbraw/zinc/56/55/77/358565577.db2.gz GYDXJPMAWSCGMD-NEPJUHHUSA-N 1 2 264.373 1.615 50 0 CDAALO COc1cccc2c1OC[C@@H](Cc1cc(N)nc[nH+]1)C2 ZINC000095355736 358683535 /nfs/dbraw/zinc/68/35/35/358683535.db2.gz FROPDHJFVRZWNI-SNVBAGLBSA-N 1 2 271.320 1.861 50 0 CDAALO CCc1noc(-c2coc(C[NH+]3CCOCC3)c2)n1 ZINC000095387633 358691509 /nfs/dbraw/zinc/69/15/09/358691509.db2.gz ZMSQLCNKSMUMPX-UHFFFAOYSA-N 1 2 263.297 1.724 50 0 CDAALO COCCn1c[nH+]cc1Cn1ccc2ncccc2c1=O ZINC000095392070 358692943 /nfs/dbraw/zinc/69/29/43/358692943.db2.gz GQNMPVVLUDTPMJ-UHFFFAOYSA-N 1 2 284.319 1.288 50 0 CDAALO O=C(Cn1cc[nH+]c1)Nc1ccc2nsnc2c1 ZINC000012323842 358991476 /nfs/dbraw/zinc/99/14/76/358991476.db2.gz RNQQDTHYVRPXRD-UHFFFAOYSA-N 1 2 259.294 1.527 50 0 CDAALO NC1=[NH+]n2c(nnc2-c2ccc(Cl)cc2)SC1 ZINC000008400940 283411484 /nfs/dbraw/zinc/41/14/84/283411484.db2.gz DNVVLXUQDNYWOX-UHFFFAOYSA-N 1 2 265.729 1.825 50 0 CDAALO CC(C)[C@H](NC(=O)c1ccncc1)c1[nH+]ccn1C ZINC000223780932 359456044 /nfs/dbraw/zinc/45/60/44/359456044.db2.gz JAUQHPLHCHKHGL-LBPRGKRZSA-N 1 2 258.325 1.942 50 0 CDAALO C[C@H](C(=O)NC1CCCC1)[N@@H+]1CCc2n[nH]cc2C1 ZINC000118854702 359818529 /nfs/dbraw/zinc/81/85/29/359818529.db2.gz YJCXQJWELPLYJB-SNVBAGLBSA-N 1 2 262.357 1.215 50 0 CDAALO C[C@H](C(=O)NC1CCCC1)[N@H+]1CCc2n[nH]cc2C1 ZINC000118854702 359818534 /nfs/dbraw/zinc/81/85/34/359818534.db2.gz YJCXQJWELPLYJB-SNVBAGLBSA-N 1 2 262.357 1.215 50 0 CDAALO COc1c([C@@H]2CCC[N@@H+]2[C@H]2CCOC2=O)c(C)nn1C ZINC000257365311 359944088 /nfs/dbraw/zinc/94/40/88/359944088.db2.gz IMTZCDWODAKUEZ-QWRGUYRKSA-N 1 2 279.340 1.190 50 0 CDAALO COc1c([C@@H]2CCC[N@H+]2[C@H]2CCOC2=O)c(C)nn1C ZINC000257365311 359944089 /nfs/dbraw/zinc/94/40/89/359944089.db2.gz IMTZCDWODAKUEZ-QWRGUYRKSA-N 1 2 279.340 1.190 50 0 CDAALO Cn1cc[nH+]c1-c1ccc(C(=O)NCC(C)(C)CO)cc1 ZINC000426378214 360661385 /nfs/dbraw/zinc/66/13/85/360661385.db2.gz PNRYUYOYEDJURN-UHFFFAOYSA-N 1 2 287.363 1.835 50 0 CDAALO COC(=O)[C@@H]1[C@@H]2CCC[C@@H]2C[N@@H+]1Cc1cncs1 ZINC000191678305 361258277 /nfs/dbraw/zinc/25/82/77/361258277.db2.gz BBNFLKYSXAEYTC-JLLWLGSASA-N 1 2 266.366 1.917 50 0 CDAALO COC(=O)[C@@H]1[C@@H]2CCC[C@@H]2C[N@H+]1Cc1cncs1 ZINC000191678305 361258278 /nfs/dbraw/zinc/25/82/78/361258278.db2.gz BBNFLKYSXAEYTC-JLLWLGSASA-N 1 2 266.366 1.917 50 0 CDAALO C[C@@H](c1ccccn1)[N@H+](CC(=O)NC1CC1)C1CC1 ZINC000089909893 366966200 /nfs/dbraw/zinc/96/62/00/366966200.db2.gz NJYYJUYGSSJMND-NSHDSACASA-N 1 2 259.353 1.886 50 0 CDAALO C[C@@H](c1ccccn1)[N@@H+](CC(=O)NC1CC1)C1CC1 ZINC000089909893 366966204 /nfs/dbraw/zinc/96/62/04/366966204.db2.gz NJYYJUYGSSJMND-NSHDSACASA-N 1 2 259.353 1.886 50 0 CDAALO CSc1cncc(NC[C@@H](C)[N@@H+]2CCOC[C@H]2C)n1 ZINC000253369429 373676972 /nfs/dbraw/zinc/67/69/72/373676972.db2.gz CKHAOSWUNREVLH-GHMZBOCLSA-N 1 2 282.413 1.720 50 0 CDAALO CSc1cncc(NC[C@@H](C)[N@H+]2CCOC[C@H]2C)n1 ZINC000253369429 373676985 /nfs/dbraw/zinc/67/69/85/373676985.db2.gz CKHAOSWUNREVLH-GHMZBOCLSA-N 1 2 282.413 1.720 50 0 CDAALO Cc1nsc(N2CC[NH+](Cc3ncccc3C)CC2)n1 ZINC000093194133 374734523 /nfs/dbraw/zinc/73/45/23/374734523.db2.gz JRXZBRJQNZSSNX-UHFFFAOYSA-N 1 2 289.408 1.872 50 0 CDAALO O=C(Nc1ccon1)N1CCN(c2cccc[nH+]2)CC1 ZINC000095460682 374957119 /nfs/dbraw/zinc/95/71/19/374957119.db2.gz SMUSLEVSRJVBRZ-UHFFFAOYSA-N 1 2 273.296 1.424 50 0 CDAALO Cc1cc(-c2cccc(C[NH+]3CCOCC3)c2)c(=O)[nH]n1 ZINC000096152480 375060258 /nfs/dbraw/zinc/06/02/58/375060258.db2.gz UIDCQYYIBAQHBE-UHFFFAOYSA-N 1 2 285.347 1.578 50 0 CDAALO FC(F)(F)c1ccnc(N2CCn3cc[nH+]c3C2)n1 ZINC000097201506 375154649 /nfs/dbraw/zinc/15/46/49/375154649.db2.gz XVYKZSTXYGYIJT-UHFFFAOYSA-N 1 2 269.230 1.712 50 0 CDAALO COC[C@@H]1CCC[N@H+](CC(=O)Nc2nnc(C)s2)C1 ZINC000056908360 375385713 /nfs/dbraw/zinc/38/57/13/375385713.db2.gz FXYINSMGYKRJMT-SNVBAGLBSA-N 1 2 284.385 1.143 50 0 CDAALO COC[C@@H]1CCC[N@@H+](CC(=O)Nc2nnc(C)s2)C1 ZINC000056908360 375385715 /nfs/dbraw/zinc/38/57/15/375385715.db2.gz FXYINSMGYKRJMT-SNVBAGLBSA-N 1 2 284.385 1.143 50 0 CDAALO O=C(NC[C@@]1([NH+]2CCOCC2)CCSC1)c1ccoc1 ZINC000031938806 375855179 /nfs/dbraw/zinc/85/51/79/375855179.db2.gz WLJCJUCDUUAWHG-AWEZNQCLSA-N 1 2 296.392 1.217 50 0 CDAALO COc1c2c(cc3c1[C@H](CC(C)=O)[N@H+](C)CC3)OCO2 ZINC000019701720 390228721 /nfs/dbraw/zinc/22/87/21/390228721.db2.gz NUSQKVCQWJLSEH-NSHDSACASA-N 1 2 277.320 1.932 50 0 biogenic CDAALO COc1c2c(cc3c1[C@H](CC(C)=O)[N@@H+](C)CC3)OCO2 ZINC000019701720 390228727 /nfs/dbraw/zinc/22/87/27/390228727.db2.gz NUSQKVCQWJLSEH-NSHDSACASA-N 1 2 277.320 1.932 50 0 biogenic CDAALO CCc1[nH]c(C)c(-c2nc3cc(-n4cnnn4)ccc3[nH]2)[nH+]1 ZINC000055245095 390489862 /nfs/dbraw/zinc/48/98/62/390489862.db2.gz DGWMBMIKKBAWCQ-UHFFFAOYSA-N 1 2 294.322 1.800 50 0 CDAALO CC(C)C[C@H]1C(=O)NCCN1Cc1c[nH+]c2ccccn12 ZINC000189793574 391799234 /nfs/dbraw/zinc/79/92/34/391799234.db2.gz WHWQBIOEUQARAE-AWEZNQCLSA-N 1 2 286.379 1.681 50 0 CDAALO CC(C)C[C@H]1C(=O)NCC[N@H+]1Cc1cnc2ccccn12 ZINC000189793574 391799237 /nfs/dbraw/zinc/79/92/37/391799237.db2.gz WHWQBIOEUQARAE-AWEZNQCLSA-N 1 2 286.379 1.681 50 0 CDAALO CC(C)C[C@H]1C(=O)NCC[N@@H+]1Cc1cnc2ccccn12 ZINC000189793574 391799241 /nfs/dbraw/zinc/79/92/41/391799241.db2.gz WHWQBIOEUQARAE-AWEZNQCLSA-N 1 2 286.379 1.681 50 0 CDAALO CC(C)([NH3+])C(=O)N=c1cc(CCc2ccccc2)[nH][nH]1 ZINC000646062589 391962451 /nfs/dbraw/zinc/96/24/51/391962451.db2.gz SDQULOSLGHWEEP-UHFFFAOYSA-N 1 2 272.352 1.293 50 0 CDAALO CCc1ccccc1N1C(=[NH2+])S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000005478508 170103468 /nfs/dbraw/zinc/10/34/68/170103468.db2.gz FZTCXFXPLXJFEK-NEPJUHHUSA-N 1 2 296.417 1.903 50 0 CDAALO Cn1cnc2c1CC[N@H+](C[C@H](O)c1ccc(F)cc1)C2 ZINC000005818785 170143286 /nfs/dbraw/zinc/14/32/86/170143286.db2.gz FOSBYDKWRXHEIS-HNNXBMFYSA-N 1 2 275.327 1.651 50 0 CDAALO Cn1cnc2c1CC[N@@H+](C[C@H](O)c1ccc(F)cc1)C2 ZINC000005818785 170143287 /nfs/dbraw/zinc/14/32/87/170143287.db2.gz FOSBYDKWRXHEIS-HNNXBMFYSA-N 1 2 275.327 1.651 50 0 CDAALO Cn1c[nH+]c2c1CCN(C[C@H](O)c1ccc(F)cc1)C2 ZINC000005818785 170143288 /nfs/dbraw/zinc/14/32/88/170143288.db2.gz FOSBYDKWRXHEIS-HNNXBMFYSA-N 1 2 275.327 1.651 50 0 CDAALO CSCCCNC(=S)NCCCn1cc[nH+]c1 ZINC000006112240 170176492 /nfs/dbraw/zinc/17/64/92/170176492.db2.gz AHBKNXXRHYDQLZ-UHFFFAOYSA-N 1 2 272.443 1.490 50 0 CDAALO O=C(NCCc1c[nH+]c[nH]1)c1c(F)cccc1F ZINC000006694511 170227015 /nfs/dbraw/zinc/22/70/15/170227015.db2.gz ICFGWZNTXQEYDN-UHFFFAOYSA-N 1 2 251.236 1.660 50 0 CDAALO O=C(NCCc1c[nH]c[nH+]1)c1c(F)cccc1F ZINC000006694511 170227017 /nfs/dbraw/zinc/22/70/17/170227017.db2.gz ICFGWZNTXQEYDN-UHFFFAOYSA-N 1 2 251.236 1.660 50 0 CDAALO COc1cc(C(=O)Cc2[nH+]ccn2C)cc(OC)c1OC ZINC000007718609 170299297 /nfs/dbraw/zinc/29/92/97/170299297.db2.gz UZZNZJHPASGIIK-UHFFFAOYSA-N 1 2 290.319 1.871 50 0 CDAALO CCOC(=O)C(CC)(CC[NH+](C)C)C(=O)OCC ZINC000044124893 175143970 /nfs/dbraw/zinc/14/39/70/175143970.db2.gz VSWDWRALYYVEPM-UHFFFAOYSA-N 1 2 259.346 1.461 50 0 CDAALO CC(C)[C@@H](Cn1cc[nH+]c1)NC(=O)CCN1CCCCO1 ZINC000055074757 175568307 /nfs/dbraw/zinc/56/83/07/175568307.db2.gz QPRIVOZMUMECMP-CQSZACIVSA-N 1 2 294.399 1.441 50 0 CDAALO CCn1c(CCc2[nH]c3ccccc3[nH+]2)n[nH]c1=O ZINC000067692428 175784626 /nfs/dbraw/zinc/78/46/26/175784626.db2.gz VAAZYYKFOXBCBI-UHFFFAOYSA-N 1 2 257.297 1.253 50 0 CDAALO Cc1cccn2cc(CNC(=O)[C@@H]3CCCO3)[nH+]c12 ZINC000071435397 176167818 /nfs/dbraw/zinc/16/78/18/176167818.db2.gz UDNCQKFWMONYLI-LBPRGKRZSA-N 1 2 259.309 1.438 50 0 CDAALO c1c[nH]c(C[NH+]2CCC(OCc3cccnc3)CC2)n1 ZINC000072121565 176320111 /nfs/dbraw/zinc/32/01/11/176320111.db2.gz ZURARZOHSDHNCD-UHFFFAOYSA-N 1 2 272.352 1.986 50 0 CDAALO Cc1nc(-n2cccn2)cc(N2CC(c3ccccn3)C2)[nH+]1 ZINC000072166161 176331421 /nfs/dbraw/zinc/33/14/21/176331421.db2.gz QROOHOIIEQUQKF-UHFFFAOYSA-N 1 2 292.346 1.970 50 0 CDAALO Cc1cn2c([nH+]1)CC[C@H](NC(=O)c1cc(C3CC3)n[nH]1)C2 ZINC000072279141 176357855 /nfs/dbraw/zinc/35/78/55/176357855.db2.gz ARTQHZZNSZSNGI-NSHDSACASA-N 1 2 285.351 1.537 50 0 CDAALO Nc1ccc2c(c1)[C@H](c1ccccc1)[NH2+]CC(=O)N2 ZINC000014987530 260084927 /nfs/dbraw/zinc/08/49/27/260084927.db2.gz HSEOUVJQONSBDC-HNNXBMFYSA-N 1 2 253.305 1.900 50 0 CDAALO C[N@@H+]1CCc2c(sc3ncn4c(=S)[nH]nc4c23)C1 ZINC000004785935 277187141 /nfs/dbraw/zinc/18/71/41/277187141.db2.gz ICFVADQJKAJATG-UHFFFAOYSA-N 1 2 277.378 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JGMSPEBADWJYMD-MELADBBJSA-N 1 2 277.368 1.677 50 0 CDAALO CCn1cc(C[N@H+]2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)OC)cn1 ZINC000191679049 391531017 /nfs/dbraw/zinc/53/10/17/391531017.db2.gz JGMSPEBADWJYMD-MELADBBJSA-N 1 2 277.368 1.677 50 0 CDAALO CC[C@H](C)C(=O)NCc1ccc[nH+]c1N1CCOCC1 ZINC000030309739 134757021 /nfs/dbraw/zinc/75/70/21/134757021.db2.gz YPJRKQLSGQZGHF-LBPRGKRZSA-N 1 2 277.368 1.581 50 0 CDAALO Cc1ccc(N2C(=[NH2+])S[C@H]3CS(=O)(=O)C[C@@H]32)cc1C ZINC000005516064 292126624 /nfs/dbraw/zinc/12/66/24/292126624.db2.gz ASGGTJFQLVODKB-RYUDHWBXSA-N 1 2 296.417 1.957 50 0 CDAALO COc1ccc(N2C(=[NH2+])S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000007275615 286323570 /nfs/dbraw/zinc/32/35/70/286323570.db2.gz STBFNDCPFSLQQU-QWRGUYRKSA-N 1 2 298.389 1.349 50 0 CDAALO C[C@@H]1C[C@H]1N1C[C@H](Nc2nc[nH+]c(N)c2Cl)CC1=O ZINC000372967594 160161588 /nfs/dbraw/zinc/16/15/88/160161588.db2.gz OASGNRZBMIGLEO-BWZBUEFSSA-N 1 2 281.747 1.133 50 0 CDAALO C[C@@H]1C[C@H]1N1C[C@H](Nc2[nH+]cnc(N)c2Cl)CC1=O ZINC000372967594 160161590 /nfs/dbraw/zinc/16/15/90/160161590.db2.gz OASGNRZBMIGLEO-BWZBUEFSSA-N 1 2 281.747 1.133 50 0 CDAALO CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)[NH2+]C1(C)C ZINC000060285701 175636767 /nfs/dbraw/zinc/63/67/67/175636767.db2.gz LNFZLZSNGMJITN-CYBMUJFWSA-N 1 2 257.337 1.877 50 0 CDAALO Cc1cn2c([nH+]1)CC[C@H](NC(=O)[C@H]1Cc3ccccc3O1)C2 ZINC000072278943 176357522 /nfs/dbraw/zinc/35/75/22/176357522.db2.gz DIPTVUYQWQOZJB-DZGCQCFKSA-N 1 2 297.358 1.626 50 0 CDAALO C[NH+](C)CC(=O)N1C[C@@H]2CCC(=O)c3cccc1c32 ZINC000188869383 276777138 /nfs/dbraw/zinc/77/71/38/276777138.db2.gz JCKCBHGCPFGWGX-JTQLQIEISA-N 1 2 258.321 1.655 50 0 CDAALO CCn1cc[nH+]c1CN(C)c1nc2c(cc1C(N)=O)CCC2 ZINC000032587230 288716848 /nfs/dbraw/zinc/71/68/48/288716848.db2.gz DADFIYCKABTROM-UHFFFAOYSA-N 1 2 299.378 1.522 50 0 CDAALO [NH2+]=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 ZINC000005516357 303232855 /nfs/dbraw/zinc/23/28/55/303232855.db2.gz WMYBOGBCMHRPAO-ZJUUUORDSA-N 1 2 286.353 1.479 50 0 CDAALO CC(C)[C@H](NC(=O)Cn1cccn1)c1[nH+]ccn1C ZINC000534589973 328317661 /nfs/dbraw/zinc/31/76/61/328317661.db2.gz IOICYKSWMPUDKX-LBPRGKRZSA-N 1 2 261.329 1.130 50 0 CDAALO Cn1cc[nH+]c1CCNC(=O)Cc1cccc(F)c1 ZINC000534666241 328345431 /nfs/dbraw/zinc/34/54/31/328345431.db2.gz GDQOIQSZTBHCRW-UHFFFAOYSA-N 1 2 261.300 1.461 50 0 CDAALO CCCn1cc[nH+]c1CNC(=O)C1(COC)CCC1 ZINC000534662171 328350153 /nfs/dbraw/zinc/35/01/53/328350153.db2.gz ORDZUSZBLWYCOM-UHFFFAOYSA-N 1 2 265.357 1.726 50 0 CDAALO CCc1nsc(NC2CC[NH+](C3CCOCC3)CC2)n1 ZINC000585092493 482827466 /nfs/dbraw/zinc/82/74/66/482827466.db2.gz ALSODBJZOVKCSW-UHFFFAOYSA-N 1 2 296.440 1.578 50 0 CDAALO CC(C)c1noc([C@H](C)NC(=O)Cn2cc[nH+]c2)n1 ZINC000223800018 545542785 /nfs/dbraw/zinc/54/27/85/545542785.db2.gz XJKPVGKDJODSTR-VIFPVBQESA-N 1 2 263.301 1.267 50 0 CDAALO CNCc1nnc(NC[C@H]2Cc3ccccc3C[N@@H+]2C)o1 ZINC001772707000 1159441096 /nfs/dbraw/zinc/44/10/96/1159441096.db2.gz VUVPWIBSNIENNK-CYBMUJFWSA-N 1 2 287.367 1.258 50 0 CDAALO CNCc1nnc(NC[C@H]2Cc3ccccc3C[N@H+]2C)o1 ZINC001772707000 1159441097 /nfs/dbraw/zinc/44/10/97/1159441097.db2.gz VUVPWIBSNIENNK-CYBMUJFWSA-N 1 2 287.367 1.258 50 0 CDAALO Cc1nnc([C@@H](C)[NH2+]Cc2ccc(N(C)C)nc2)[nH]1 ZINC000952979726 709857296 /nfs/dbraw/zinc/85/72/96/709857296.db2.gz FQDBGZNPEDHVIK-SECBINFHSA-N 1 2 260.345 1.425 50 0 CDAALO C[N@H+](CCCn1cccn1)Cc1nc(C(F)(F)F)no1 ZINC000823719811 925722865 /nfs/dbraw/zinc/72/28/65/925722865.db2.gz GEEZYWWXODAPQR-UHFFFAOYSA-N 1 2 289.261 1.807 50 0 CDAALO C[N@@H+](CCCn1cccn1)Cc1nc(C(F)(F)F)no1 ZINC000823719811 925722875 /nfs/dbraw/zinc/72/28/75/925722875.db2.gz GEEZYWWXODAPQR-UHFFFAOYSA-N 1 2 289.261 1.807 50 0 CDAALO O=C(NCc1[nH]cc[nH+]1)[C@@H]1CCOc2ccccc2C1 ZINC000095520624 185002538 /nfs/dbraw/zinc/00/25/38/185002538.db2.gz CXVKSDBLWIAOLM-GFCCVEGCSA-N 1 2 271.320 1.667 50 0 CDAALO CC(C)c1nc(N(C)C)nc(N[C@H]2CCC[C@H]2C(N)=O)[nH+]1 ZINC000095981608 185053876 /nfs/dbraw/zinc/05/38/76/185053876.db2.gz YFUPKJIKIRTLDN-ZJUUUORDSA-N 1 2 292.387 1.127 50 0 CDAALO CC(C)c1nc(N[C@H]2CCC[C@H]2C(N)=O)nc(N(C)C)[nH+]1 ZINC000095981608 185053877 /nfs/dbraw/zinc/05/38/77/185053877.db2.gz YFUPKJIKIRTLDN-ZJUUUORDSA-N 1 2 292.387 1.127 50 0 CDAALO C[N@H+](CC(=O)NCCC1(O)CCCC1)Cc1ccncc1 ZINC000244626861 361854988 /nfs/dbraw/zinc/85/49/88/361854988.db2.gz FTYTVRUVTKZVSM-UHFFFAOYSA-N 1 2 291.395 1.325 50 0 CDAALO C[N@@H+](CC(=O)NCCC1(O)CCCC1)Cc1ccncc1 ZINC000244626861 361854990 /nfs/dbraw/zinc/85/49/90/361854990.db2.gz FTYTVRUVTKZVSM-UHFFFAOYSA-N 1 2 291.395 1.325 50 0 CDAALO CCc1nnc(C[N@H+]2CCC[C@H](C(=O)N(CC)CC)C2)[nH]1 ZINC000244673825 361855297 /nfs/dbraw/zinc/85/52/97/361855297.db2.gz HWHYYTVVBOACBR-LBPRGKRZSA-N 1 2 293.415 1.448 50 0 CDAALO CCc1nnc(C[N@@H+]2CCC[C@H](C(=O)N(CC)CC)C2)[nH]1 ZINC000244673825 361855305 /nfs/dbraw/zinc/85/53/05/361855305.db2.gz HWHYYTVVBOACBR-LBPRGKRZSA-N 1 2 293.415 1.448 50 0 CDAALO CCc1nnc(C[N@H+]2CCC[C@@H](C(=O)N(CC)CC)C2)[nH]1 ZINC000244673824 361855783 /nfs/dbraw/zinc/85/57/83/361855783.db2.gz HWHYYTVVBOACBR-GFCCVEGCSA-N 1 2 293.415 1.448 50 0 CDAALO CCc1nnc(C[N@@H+]2CCC[C@@H](C(=O)N(CC)CC)C2)[nH]1 ZINC000244673824 361855787 /nfs/dbraw/zinc/85/57/87/361855787.db2.gz HWHYYTVVBOACBR-GFCCVEGCSA-N 1 2 293.415 1.448 50 0 CDAALO COCCN1C[C@H](Cc2cc(OC)cc[nH+]2)CC1=O ZINC000244724425 361860475 /nfs/dbraw/zinc/86/04/75/361860475.db2.gz MTQZOPWKSLESKX-LLVKDONJSA-N 1 2 264.325 1.128 50 0 CDAALO CC(C)Cn1c[nH+]cc1CNC(=O)[C@H](C)Cn1cncn1 ZINC000244858576 361866667 /nfs/dbraw/zinc/86/66/67/361866667.db2.gz VNQXPEJHUITTOT-GFCCVEGCSA-N 1 2 290.371 1.083 50 0 CDAALO O=C(Nc1cc[nH+]cc1O)[C@H]1CCCN1c1nccs1 ZINC000119446883 342260322 /nfs/dbraw/zinc/26/03/22/342260322.db2.gz BWNBERRHZCEEDS-SNVBAGLBSA-N 1 2 290.348 1.851 50 0 CDAALO Fc1cccc(C[N@@H+]2CCO[C@H](Cn3ccnn3)C2)c1 ZINC000585116370 362044742 /nfs/dbraw/zinc/04/47/42/362044742.db2.gz SCYJIFCIJKCACV-AWEZNQCLSA-N 1 2 276.315 1.318 50 0 CDAALO Fc1cccc(C[N@H+]2CCO[C@H](Cn3ccnn3)C2)c1 ZINC000585116370 362044747 /nfs/dbraw/zinc/04/47/47/362044747.db2.gz SCYJIFCIJKCACV-AWEZNQCLSA-N 1 2 276.315 1.318 50 0 CDAALO COc1cc(C(=O)N2CC[N@H+](C)[C@@H](C(C)(C)C)C2)sn1 ZINC000585130532 362055826 /nfs/dbraw/zinc/05/58/26/362055826.db2.gz SXLMUTJFAWNAGQ-LLVKDONJSA-N 1 2 297.424 1.954 50 0 CDAALO COc1cc(C(=O)N2CC[N@@H+](C)[C@@H](C(C)(C)C)C2)sn1 ZINC000585130532 362055835 /nfs/dbraw/zinc/05/58/35/362055835.db2.gz SXLMUTJFAWNAGQ-LLVKDONJSA-N 1 2 297.424 1.954 50 0 CDAALO Cc1cc(CNc2cc(N3CCC[C@@H]3CO)nc[nH+]2)on1 ZINC000112076751 349233785 /nfs/dbraw/zinc/23/37/85/349233785.db2.gz UUNORTXZAOHQBQ-LLVKDONJSA-N 1 2 289.339 1.346 50 0 CDAALO Cc1cc(CNc2cc(N3CCC[C@@H]3CO)[nH+]cn2)on1 ZINC000112076751 349233789 /nfs/dbraw/zinc/23/37/89/349233789.db2.gz UUNORTXZAOHQBQ-LLVKDONJSA-N 1 2 289.339 1.346 50 0 CDAALO CCc1[nH+]ccn1CCC(=O)NCc1cc(C2CC2)[nH]n1 ZINC000584887575 349345622 /nfs/dbraw/zinc/34/56/22/349345622.db2.gz ANTXRYOVKYVXIK-UHFFFAOYSA-N 1 2 287.367 1.753 50 0 CDAALO c1[nH]cc(CCn2cc(COCc3ccccc3)nn2)[nH+]1 ZINC000091441510 180156954 /nfs/dbraw/zinc/15/69/54/180156954.db2.gz FAXCWLOOHMCTEN-UHFFFAOYSA-N 1 2 283.335 1.961 50 0 CDAALO c1[nH]c(CCn2cc(COCc3ccccc3)nn2)c[nH+]1 ZINC000091441510 180156955 /nfs/dbraw/zinc/15/69/55/180156955.db2.gz FAXCWLOOHMCTEN-UHFFFAOYSA-N 1 2 283.335 1.961 50 0 CDAALO CC[C@@H]1C[N@@H+]([C@H](C)c2nc(N)nc(N(C)C)n2)CCS1 ZINC000110646403 350229003 /nfs/dbraw/zinc/22/90/03/350229003.db2.gz YEBKQWUTSHQSQV-NXEZZACHSA-N 1 2 296.444 1.408 50 0 CDAALO CC[C@@H]1C[N@H+]([C@H](C)c2nc(N)nc(N(C)C)n2)CCS1 ZINC000110646403 350229004 /nfs/dbraw/zinc/22/90/04/350229004.db2.gz YEBKQWUTSHQSQV-NXEZZACHSA-N 1 2 296.444 1.408 50 0 CDAALO Cc1cn2c([nH+]1)CC[C@H](NC(=O)c1c(O)cccc1F)C2 ZINC000122363971 187028457 /nfs/dbraw/zinc/02/84/57/187028457.db2.gz CBRVUHCADAPCEG-JTQLQIEISA-N 1 2 289.310 1.781 50 0 CDAALO O=C(c1ccco1)N1CC[C@H](Oc2cc[nH+]cc2)C1 ZINC000239593117 363314783 /nfs/dbraw/zinc/31/47/83/363314783.db2.gz DQAPNMGINQHJJJ-LBPRGKRZSA-N 1 2 258.277 1.968 50 0 CDAALO CCOC(=O)C1=C(c2ccccc2)N[C@H](C)[NH2+][C@@H]1C ZINC000000389144 355908502 /nfs/dbraw/zinc/90/85/02/355908502.db2.gz OSDWYIKPKUWHGZ-GHMZBOCLSA-N 1 2 260.337 1.888 50 0 CDAALO C[C@@H](NC(=O)C[N@H+]1C[C@@H](C)O[C@@H](C)C1)c1ccccc1 ZINC000013119503 356337625 /nfs/dbraw/zinc/33/76/25/356337625.db2.gz YSPFGNHRGXHSCG-HZSPNIEDSA-N 1 2 276.380 1.973 50 0 CDAALO C[C@@H](NC(=O)C[N@@H+]1C[C@@H](C)O[C@@H](C)C1)c1ccccc1 ZINC000013119503 356337628 /nfs/dbraw/zinc/33/76/28/356337628.db2.gz YSPFGNHRGXHSCG-HZSPNIEDSA-N 1 2 276.380 1.973 50 0 CDAALO COc1ccccc1-c1noc(C[NH+]2CCC(O)CC2)n1 ZINC000015306955 356412247 /nfs/dbraw/zinc/41/22/47/356412247.db2.gz WODJKOBAKNGRGB-UHFFFAOYSA-N 1 2 289.335 1.702 50 0 CDAALO CC(=O)c1ccc(NC(=O)[C@@H](C)[N@H+](C)C2CC(O)C2)cc1 ZINC000097135255 538437331 /nfs/dbraw/zinc/43/73/31/538437331.db2.gz GQEQSNJXDAZABC-SFNBMPIDSA-N 1 2 290.363 1.671 50 0 CDAALO CC(=O)c1ccc(NC(=O)[C@@H](C)[N@@H+](C)C2CC(O)C2)cc1 ZINC000097135255 538437333 /nfs/dbraw/zinc/43/73/33/538437333.db2.gz 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C[C@H](CNC(=O)c1cnc2ccccc2n1)n1cc[nH+]c1 ZINC000219522645 359103342 /nfs/dbraw/zinc/10/33/42/359103342.db2.gz OJMLAPDRORBQBK-LLVKDONJSA-N 1 2 281.319 1.817 50 0 CDAALO CC[C@@H](Cn1cc[nH+]c1)NC(=O)c1ccc2nccn2c1 ZINC000223225797 359408853 /nfs/dbraw/zinc/40/88/53/359408853.db2.gz IPMSVLYTZYSEGQ-ZDUSSCGKSA-N 1 2 283.335 1.739 50 0 CDAALO COC(=O)[C@H]1CN(Cc2c(C)[nH+]c3ccccn32)CCO1 ZINC000089547714 360400316 /nfs/dbraw/zinc/40/03/16/360400316.db2.gz DULWIXMUGUPDFI-CYBMUJFWSA-N 1 2 289.335 1.017 50 0 CDAALO Cc1[nH+]c2ccccn2c1CC(=O)NCCc1cnn(C)c1 ZINC000426431917 360669434 /nfs/dbraw/zinc/66/94/34/360669434.db2.gz NCDHEISZGWWICI-UHFFFAOYSA-N 1 2 297.362 1.278 50 0 CDAALO O=C(NCCCn1cc[nH+]c1)c1cc2ccccc2oc1=O ZINC000017440240 364060307 /nfs/dbraw/zinc/06/03/07/364060307.db2.gz SCEWFLIAMZCARX-UHFFFAOYSA-N 1 2 297.314 1.810 50 0 CDAALO CCOC(=O)C1CCN(C(=O)CCn2cc[nH+]c2)CC1 ZINC000012546376 368740129 /nfs/dbraw/zinc/74/01/29/368740129.db2.gz GQHFMKVPPZFUGG-UHFFFAOYSA-N 1 2 279.340 1.075 50 0 CDAALO CN(C)c1[nH+]cccc1O[C@H]1CCN(c2cnccn2)C1 ZINC000292974701 370467342 /nfs/dbraw/zinc/46/73/42/370467342.db2.gz FBTJBSBRURWYOW-LBPRGKRZSA-N 1 2 285.351 1.595 50 0 CDAALO CC(C)N(C(=O)C[N@@H+]1CC[S@](=O)C[C@@H](C)C1)C(C)C ZINC000253394512 373683598 /nfs/dbraw/zinc/68/35/98/373683598.db2.gz ZUVDQIQPDOSGKP-DJJJIMSYSA-N 1 2 288.457 1.332 50 0 CDAALO CC(C)N(C(=O)C[N@H+]1CC[S@](=O)C[C@@H](C)C1)C(C)C ZINC000253394512 373683605 /nfs/dbraw/zinc/68/36/05/373683605.db2.gz ZUVDQIQPDOSGKP-DJJJIMSYSA-N 1 2 288.457 1.332 50 0 CDAALO CC(=O)NC[C@@H](c1ccco1)[NH+]1CCSCC1 ZINC000253401977 373690769 /nfs/dbraw/zinc/69/07/69/373690769.db2.gz NUVBSKNDVLAYPU-NSHDSACASA-N 1 2 254.355 1.506 50 0 CDAALO Cc1cc(C(=O)NCC(C)(C)[NH+]2CCOCC2)c(C)o1 ZINC000012976463 373786145 /nfs/dbraw/zinc/78/61/45/373786145.db2.gz IJFRBJJJCARSRH-UHFFFAOYSA-N 1 2 280.368 1.737 50 0 CDAALO Oc1ccccc1N1CC[NH+](CN2CCOC2=S)CC1 ZINC000012637739 373875762 /nfs/dbraw/zinc/87/57/62/373875762.db2.gz FLSOWAFFDZQUAK-UHFFFAOYSA-N 1 2 293.392 1.089 50 0 CDAALO CCCCS(=O)(=O)N1CC[C@@H](Oc2cc[nH+]cc2)C1 ZINC000151126079 374133927 /nfs/dbraw/zinc/13/39/27/374133927.db2.gz CJGNOOIAXKWKMF-CYBMUJFWSA-N 1 2 284.381 1.665 50 0 CDAALO CCn1ccnc1CNc1ccc[nH+]c1N1CCOCC1 ZINC000095436138 374935946 /nfs/dbraw/zinc/93/59/46/374935946.db2.gz KFBBHASUDNXJNA-UHFFFAOYSA-N 1 2 287.367 1.747 50 0 CDAALO Cc1ccccc1N1CC[NH+]([C@H](C)C(=O)NC2CC2)CC1 ZINC000096318390 375084298 /nfs/dbraw/zinc/08/42/98/375084298.db2.gz ZTTZRRAJWLZRKQ-CQSZACIVSA-N 1 2 287.407 1.784 50 0 CDAALO CCS(=O)(=O)c1ccc2oc(Cn3cc[nH+]c3)nc2c1 ZINC000089274632 376010889 /nfs/dbraw/zinc/01/08/89/376010889.db2.gz QLGJADALPYWTGO-UHFFFAOYSA-N 1 2 291.332 1.866 50 0 CDAALO Cc1cc(NCC[NH+]2CCOCC2)nc(=S)[nH]1 ZINC000071775415 379635843 /nfs/dbraw/zinc/63/58/43/379635843.db2.gz UPIMEYSOWYJLIC-UHFFFAOYSA-N 1 2 254.359 1.192 50 0 CDAALO CCOc1cccc(OCCOCC[NH+]2CCOCC2)c1 ZINC000022309511 390239150 /nfs/dbraw/zinc/23/91/50/390239150.db2.gz SUEGFBGOTIMUQY-UHFFFAOYSA-N 1 2 295.379 1.813 50 0 CDAALO O=c1[nH]n(-c2ccc(Cl)c(C(F)(F)F)c2)n[o+]1 ZINC000035681937 285398575 /nfs/dbraw/zinc/39/85/75/285398575.db2.gz WLZGUXARHKGWLM-UHFFFAOYSA-O 1 2 266.586 1.724 50 0 CDAALO COC(=O)c1sccc1C[N@H+](C)C1(C(N)=O)CCCC1 ZINC000093212924 393117304 /nfs/dbraw/zinc/11/73/04/393117304.db2.gz IPUNUZTZFHFKEO-UHFFFAOYSA-N 1 2 296.392 1.765 50 0 CDAALO COC(=O)c1sccc1C[N@@H+](C)C1(C(N)=O)CCCC1 ZINC000093212924 393117311 /nfs/dbraw/zinc/11/73/11/393117311.db2.gz IPUNUZTZFHFKEO-UHFFFAOYSA-N 1 2 296.392 1.765 50 0 CDAALO O=C([C@H]1CCCO1)N1CCC[N@H+](Cc2cncs2)CC1 ZINC000372435706 160120639 /nfs/dbraw/zinc/12/06/39/160120639.db2.gz MWNJZHHHHBIORW-CYBMUJFWSA-N 1 2 295.408 1.356 50 0 CDAALO O=C([C@H]1CCCO1)N1CCC[N@@H+](Cc2cncs2)CC1 ZINC000372435706 160120640 /nfs/dbraw/zinc/12/06/40/160120640.db2.gz MWNJZHHHHBIORW-CYBMUJFWSA-N 1 2 295.408 1.356 50 0 CDAALO Cc1ccc(NC(=O)C[N@@H+]2CCCC[C@H]2C(N)=O)cc1 ZINC000008718272 170349133 /nfs/dbraw/zinc/34/91/33/170349133.db2.gz NTBDNIKUJDUWNT-ZDUSSCGKSA-N 1 2 275.352 1.273 50 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1.174 50 0 CDAALO CCS(=O)(=O)N1CC[NH+](CCc2ccccc2)CC1 ZINC000020190331 171056768 /nfs/dbraw/zinc/05/67/68/171056768.db2.gz JRLGRYAGOCAUMN-UHFFFAOYSA-N 1 2 282.409 1.196 50 0 CDAALO Cc1cccc(O[C@H](C)C(=O)N2CC[NH+](C)CC2)c1 ZINC000020482256 171222810 /nfs/dbraw/zinc/22/28/10/171222810.db2.gz DSOBIVPGJSAZET-CYBMUJFWSA-N 1 2 262.353 1.536 50 0 CDAALO O=C(Cn1ccc2ccc(F)cc21)NCCc1c[nH+]c[nH]1 ZINC000020738278 171271445 /nfs/dbraw/zinc/27/14/45/171271445.db2.gz GNSOSIXSNKSACR-UHFFFAOYSA-N 1 2 286.310 1.862 50 0 CDAALO O=C(Cn1ccc2ccc(F)cc21)NCCc1c[nH]c[nH+]1 ZINC000020738278 171271447 /nfs/dbraw/zinc/27/14/47/171271447.db2.gz GNSOSIXSNKSACR-UHFFFAOYSA-N 1 2 286.310 1.862 50 0 CDAALO C[C@H](C(=O)NC(=O)NC1CCCC1)[N@H+](C)Cc1ccco1 ZINC000021671771 171319130 /nfs/dbraw/zinc/31/91/30/171319130.db2.gz LPCDVLYBBVTAFW-LLVKDONJSA-N 1 2 293.367 1.868 50 0 CDAALO C[C@H](C(=O)NC(=O)NC1CCCC1)[N@@H+](C)Cc1ccco1 ZINC000021671771 171319132 /nfs/dbraw/zinc/31/91/32/171319132.db2.gz LPCDVLYBBVTAFW-LLVKDONJSA-N 1 2 293.367 1.868 50 0 CDAALO Nc1nc(C[NH+]2CCC(O)CC2)nc2ccccc12 ZINC000022011114 171349207 /nfs/dbraw/zinc/34/92/07/171349207.db2.gz MOFLXDJOEHKFBD-UHFFFAOYSA-N 1 2 258.325 1.169 50 0 CDAALO O=C([O-])[C@@H]1CCC[N@@H+]1Cc1ccc(-n2cc[nH+]c2)cc1 ZINC000035303166 172117590 /nfs/dbraw/zinc/11/75/90/172117590.db2.gz HXVZKXCNLKVWGQ-AWEZNQCLSA-N 1 2 271.320 1.921 50 0 CDAALO O=C([O-])[C@@H]1CCC[N@H+]1Cc1ccc(-n2cc[nH+]c2)cc1 ZINC000035303166 172117592 /nfs/dbraw/zinc/11/75/92/172117592.db2.gz HXVZKXCNLKVWGQ-AWEZNQCLSA-N 1 2 271.320 1.921 50 0 CDAALO Cc1ccc(NC(=O)CC(=O)NCc2[nH]cc[nH+]2)c(C)c1 ZINC000055168576 175572925 /nfs/dbraw/zinc/57/29/25/175572925.db2.gz MIWVUEBRMJHRLY-UHFFFAOYSA-N 1 2 286.335 1.672 50 0 CDAALO Cc1cn(CCn2cc[nH+]c2-c2cccnc2)nn1 ZINC000077387368 177262283 /nfs/dbraw/zinc/26/22/83/177262283.db2.gz BLIGKRVGCFAPNP-UHFFFAOYSA-N 1 2 254.297 1.545 50 0 CDAALO CCCn1nc2c(c1C)[C@H](c1[nH]cc[nH+]1)CC(=O)N2 ZINC000065489951 276297616 /nfs/dbraw/zinc/29/76/16/276297616.db2.gz OQMJXRLLTSAOSY-SECBINFHSA-N 1 2 259.313 1.799 50 0 CDAALO Cc1nc(N)ncc1C(=O)Nc1c[nH+]c2n1CCCC2 ZINC000067642298 279088751 /nfs/dbraw/zinc/08/87/51/279088751.db2.gz LPTDCKBBCOEJAE-UHFFFAOYSA-N 1 2 272.312 1.152 50 0 CDAALO Cc1cn2c([nH+]1)CC[C@H](NC(=O)c1ccc(C)nc1)C2 ZINC000097199174 281536884 /nfs/dbraw/zinc/53/68/84/281536884.db2.gz AFAJJIXYBSEDEJ-ZDUSSCGKSA-N 1 2 270.336 1.640 50 0 CDAALO [NH3+]C[C@@H](c1ccccc1Cl)[N@@H+]1CC[C@@H](C(=O)[O-])C1 ZINC000242728105 303393863 /nfs/dbraw/zinc/39/38/63/303393863.db2.gz YTGVQIOLIBQSHG-SKDRFNHKSA-N 1 2 268.744 1.746 50 0 CDAALO [NH3+]C[C@@H](c1ccccc1Cl)[N@H+]1CC[C@@H](C(=O)[O-])C1 ZINC000242728105 303393865 /nfs/dbraw/zinc/39/38/65/303393865.db2.gz YTGVQIOLIBQSHG-SKDRFNHKSA-N 1 2 268.744 1.746 50 0 CDAALO COCC1(C(=O)N[C@H](C)c2[nH]cc(C)[nH+]2)CCC1 ZINC000534651830 328337612 /nfs/dbraw/zinc/33/76/12/328337612.db2.gz RIJPNTLKLCNVDU-SNVBAGLBSA-N 1 2 251.330 1.712 50 0 CDAALO c1cc(-c2nc(C[NH2+][C@@H]3CCOC3)no2)cc2c1OCO2 ZINC000534673898 328349000 /nfs/dbraw/zinc/34/90/00/328349000.db2.gz YUBQFOYFQDMDMH-SNVBAGLBSA-N 1 2 289.291 1.344 50 0 CDAALO Clc1ccc2c(c1)C[N@@H+](CCn1cnnc1)CCO2 ZINC000670442823 482989819 /nfs/dbraw/zinc/98/98/19/482989819.db2.gz SVTPYVOXYIJBJU-UHFFFAOYSA-N 1 2 278.743 1.826 50 0 CDAALO Clc1ccc2c(c1)C[N@H+](CCn1cnnc1)CCO2 ZINC000670442823 482989822 /nfs/dbraw/zinc/98/98/22/482989822.db2.gz SVTPYVOXYIJBJU-UHFFFAOYSA-N 1 2 278.743 1.826 50 0 CDAALO Cn1nccc1C[N@@H+]1CCOc2ccc(CO)cc2C1 ZINC000670447716 483002316 /nfs/dbraw/zinc/00/23/16/483002316.db2.gz DJXHJGLXXSSQBG-UHFFFAOYSA-N 1 2 273.336 1.307 50 0 CDAALO Cn1nccc1C[N@H+]1CCOc2ccc(CO)cc2C1 ZINC000670447716 483002321 /nfs/dbraw/zinc/00/23/21/483002321.db2.gz DJXHJGLXXSSQBG-UHFFFAOYSA-N 1 2 273.336 1.307 50 0 CDAALO COCCn1c[nH+]cc1CNC(=O)[C@@H]1CCOC(C)(C)C1 ZINC000670458339 483039920 /nfs/dbraw/zinc/03/99/20/483039920.db2.gz ZXMOFLBLQORONQ-GFCCVEGCSA-N 1 2 295.383 1.351 50 0 CDAALO Cc1n[nH]c(C[NH+]2CCC(c3nnc[nH]3)CC2)c1Cl ZINC000670463036 483053714 /nfs/dbraw/zinc/05/37/14/483053714.db2.gz DYGRWKCXTZEAJG-UHFFFAOYSA-N 1 2 280.763 1.869 50 0 CDAALO CC[C@]1(CO)CCCN(c2cc(OC)nc(N)[nH+]2)C1 ZINC000091691307 535950397 /nfs/dbraw/zinc/95/03/97/535950397.db2.gz JUBHPVZSGCIYPS-ZDUSSCGKSA-N 1 2 266.345 1.056 50 0 CDAALO CC[N@H+](CCS(C)(=O)=O)[C@H](C)c1cccc(O)c1 ZINC000096455330 528583587 /nfs/dbraw/zinc/58/35/87/528583587.db2.gz ORMMTSWKGAIRKG-LLVKDONJSA-N 1 2 271.382 1.820 50 0 CDAALO CC[N@@H+](CCS(C)(=O)=O)[C@H](C)c1cccc(O)c1 ZINC000096455330 528583592 /nfs/dbraw/zinc/58/35/92/528583592.db2.gz ORMMTSWKGAIRKG-LLVKDONJSA-N 1 2 271.382 1.820 50 0 CDAALO CC[C@]1(CO)CCCN(c2cc(OC)[nH+]c(N)n2)C1 ZINC000091691307 535950393 /nfs/dbraw/zinc/95/03/93/535950393.db2.gz JUBHPVZSGCIYPS-ZDUSSCGKSA-N 1 2 266.345 1.056 50 0 CDAALO COc1ccc(-n2cccn2)c(C[N@@H+]2C[C@@H](O)[C@H](F)C2)c1 ZINC000952966507 617220696 /nfs/dbraw/zinc/22/06/96/617220696.db2.gz VHVZEKGUXSAZRQ-UKRRQHHQSA-N 1 2 291.326 1.396 50 0 CDAALO COc1ccc(-n2cccn2)c(C[N@H+]2C[C@@H](O)[C@H](F)C2)c1 ZINC000952966507 617220698 /nfs/dbraw/zinc/22/06/98/617220698.db2.gz VHVZEKGUXSAZRQ-UKRRQHHQSA-N 1 2 291.326 1.396 50 0 CDAALO Cc1nc2sccc2c(NCC[NH+]2CCOCC2)n1 ZINC001704336797 1177692519 /nfs/dbraw/zinc/69/25/19/1177692519.db2.gz PGNLBPYACCEOKG-UHFFFAOYSA-N 1 2 278.381 1.744 50 0 CDAALO