smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)c1cc(F)cc(C[N@@H+]2C[C@H](N3CCOCC3)[C@@H](C)C2)c1O ZINC000177256672 442321132 /nfs/dbraw/zinc/32/11/32/442321132.db2.gz BUZXXFGVOYSVCQ-SJCJKPOMSA-N 1 0 336.407 1.886 10 10 EDCERO COc1cc(O)c(C[N@@H+]2C[C@@H](C)[C@@H](N3CCOCC3)C2)cc1OC ZINC000180655200 442643554 /nfs/dbraw/zinc/64/35/54/442643554.db2.gz YGMRQKWPRURRRM-HIFRSBDPSA-N 1 0 336.432 1.562 10 10 EDCERO Cn1cc([C@H]2[C@H](C[NH2+]Cc3ccc4c(c3)CCO4)CC(=O)N2C)cn1 ZINC000328633019 444404533 /nfs/dbraw/zinc/40/45/33/444404533.db2.gz SGGAMSRJLBARQY-HNAYVOBHSA-N 1 0 340.427 1.664 10 10 EDCERO C[C@H]([NH2+][C@H]1CCc2ncnn2C1)c1ccc(N2CCOCC2)c(F)c1 ZINC000180605729 442632285 /nfs/dbraw/zinc/63/22/85/442632285.db2.gz MTPZMFFPUSTZKR-ZFWWWQNUSA-N 1 0 345.422 1.919 10 10 EDCERO O=C(NCCc1ccc(O)c(O)c1)c1ccn([C@@H]2CCC[NH2+]C2)n1 ZINC000262855933 249324550 /nfs/dbraw/zinc/32/45/50/249324550.db2.gz VUSISWGUEFXXMG-CYBMUJFWSA-N 1 0 330.388 1.191 10 10 EDCERO CC(=O)c1cc(F)cc(C[N@H+]2C[C@@H](C)[C@H](N3CCOCC3)C2)c1O ZINC000246300619 249307832 /nfs/dbraw/zinc/30/78/32/249307832.db2.gz BUZXXFGVOYSVCQ-SJKOYZFVSA-N 1 0 336.407 1.886 10 10 EDCERO O=C(NCCc1ccc(O)c(O)c1)c1ccn([C@H]2CCC[NH2+]C2)n1 ZINC000262855934 249324620 /nfs/dbraw/zinc/32/46/20/249324620.db2.gz VUSISWGUEFXXMG-ZDUSSCGKSA-N 1 0 330.388 1.191 10 10 EDCERO CC[C@H]1CN(C(=O)/C=C/c2ccc(O)c(O)c2)CC[N@@H+]1CCOC ZINC000181096709 442680129 /nfs/dbraw/zinc/68/01/29/442680129.db2.gz CFNUBAYAWQZMBR-ZKKXHLJNSA-N 1 0 334.416 1.680 10 10 EDCERO COc1ccc(O)c(C[NH2+][C@@H]2CCCN(c3cc(C)nn3C)C2=O)c1 ZINC000182483009 442773795 /nfs/dbraw/zinc/77/37/95/442773795.db2.gz QLBUMDOQSYWFIU-OAHLLOKOSA-N 1 0 344.415 1.728 10 10 EDCERO CC[C@H]([NH2+]CCS(N)(=O)=O)c1cc(Br)ccc1O ZINC000036745284 213116045 /nfs/dbraw/zinc/11/60/45/213116045.db2.gz IYZZWQSIXOLLMR-JTQLQIEISA-N 1 0 337.239 1.484 10 10 EDCERO CN(C)c1ccc(CNC(=O)C[N@@H+]2CC[C@]3(O)CCCC[C@H]3C2)cc1 ZINC000247491912 249317220 /nfs/dbraw/zinc/31/72/20/249317220.db2.gz ZPTSVIUIMCNJLQ-FXAWDEMLSA-N 1 0 345.487 1.996 10 10 EDCERO CN(C)c1ccc(C[NH+]2CCN(c3ccc4nncn4n3)CC2)cc1 ZINC000120463591 442077012 /nfs/dbraw/zinc/07/70/12/442077012.db2.gz STMCFZIFKICCCG-UHFFFAOYSA-N 1 0 337.431 1.513 10 10 EDCERO CN(C)c1ccc(CNC(=O)CN2CCC(c3cc[nH]n3)CC2)cc1 ZINC000195505819 443025693 /nfs/dbraw/zinc/02/56/93/443025693.db2.gz BFTOJHLDIODGNM-UHFFFAOYSA-N 1 0 341.459 1.972 10 10 EDCERO COc1cc(O)c(C[N@@H+]2C[C@@H](C)[C@H](N3CCOCC3)C2)cc1OC ZINC000246010754 536856490 /nfs/dbraw/zinc/85/64/90/536856490.db2.gz YGMRQKWPRURRRM-UKRRQHHQSA-N 1 0 336.432 1.562 10 10 EDCERO CC[C@@H]([NH2+]CCS(N)(=O)=O)c1cc(Br)ccc1O ZINC000036745285 213116181 /nfs/dbraw/zinc/11/61/81/213116181.db2.gz IYZZWQSIXOLLMR-SNVBAGLBSA-N 1 0 337.239 1.484 10 10 EDCERO Cc1cc(C(=O)N2CCO[C@H](C[NH+](C)C)C2)c(C)n1-c1ccccn1 ZINC000116791730 441846943 /nfs/dbraw/zinc/84/69/43/441846943.db2.gz MCSWIODYIGRZFZ-MRXNPFEDSA-N 1 0 342.443 1.892 10 10 EDCERO COC(=O)/C=C/c1ccc(N2CCO[C@H](C[NH+](C)C)C2)c([N+](=O)[O-])c1 ZINC000105796400 441271313 /nfs/dbraw/zinc/27/13/13/441271313.db2.gz ODPZMRXLVLUWMD-HZRUHFOJSA-N 1 0 349.387 1.548 10 10 EDCERO CN(C)c1ccc(CNC(=O)CN2CC[N@@H+]3CCCC[C@@H]3C2)cc1 ZINC000172802756 442545811 /nfs/dbraw/zinc/54/58/11/442545811.db2.gz NVJPZWYFDYLVSN-GOSISDBHSA-N 1 0 330.476 1.539 10 10 EDCERO C[C@H]([NH2+][C@@H]1CCc2ncnn2C1)c1ccc(N2CCOCC2)c(F)c1 ZINC000180605697 442631852 /nfs/dbraw/zinc/63/18/52/442631852.db2.gz MTPZMFFPUSTZKR-DZGCQCFKSA-N 1 0 345.422 1.919 10 10 EDCERO CN(C)c1ccc(CN(C)C(=O)CN2CC[N@@H+]3CCCC[C@H]3C2)cc1 ZINC000248334912 442887298 /nfs/dbraw/zinc/88/72/98/442887298.db2.gz GITJPJZGKAGKIK-IBGZPJMESA-N 1 0 344.503 1.881 10 10 EDCERO CC[NH+]1CCN(c2ccc(CNC(=O)[C@@H](C)COC)cc2F)CC1 ZINC000106702705 595378856 /nfs/dbraw/zinc/37/88/56/595378856.db2.gz AGGGCSRRDAFJMM-AWEZNQCLSA-N 1 0 337.439 1.866 10 10 EDCERO COc1cccc(C[N@@H+]2CCCN(Cc3noc(C)n3)CC2)c1O ZINC000127921240 442234088 /nfs/dbraw/zinc/23/40/88/442234088.db2.gz CZICRNNIPCZSAG-UHFFFAOYSA-N 1 0 332.404 1.800 10 10 EDCERO C[NH+](C)C[C@@H]1CN(C(=O)NCc2ccc(N3CCCC3)cc2)CCO1 ZINC000172123020 442411098 /nfs/dbraw/zinc/41/10/98/442411098.db2.gz AMJMGVNVMXOCAU-GOSISDBHSA-N 1 0 346.475 1.759 10 10 EDCERO COc1ccc(CC[NH2+][C@H](O)Cc2ccc(O)c(O)c2)cc1OC ZINC000095934542 218451336 /nfs/dbraw/zinc/45/13/36/218451336.db2.gz VINQZLXAPAFMRU-GOSISDBHSA-N 1 0 333.384 1.808 10 10 EDCERO CN1CCc2cc(C[NH2+][C@@H]3CCCN(c4ncc[nH]c4=O)C3)ccc21 ZINC000328646941 444412701 /nfs/dbraw/zinc/41/27/01/444412701.db2.gz SXJDNSOWDSIXSI-MRXNPFEDSA-N 1 0 339.443 1.933 10 10 EDCERO C[C@@H](O)C[NH+]1CCC(CN(C)C(=O)/C=C/c2ccc(O)c(O)c2)CC1 ZINC000181153339 442682205 /nfs/dbraw/zinc/68/22/05/442682205.db2.gz RTMFRCSYOOOJGB-YVARQFDVSA-N 1 0 348.443 1.662 10 10 EDCERO Oc1cc2c(cc1C[NH+]1CCC(Nc3cccnn3)CC1)OCO2 ZINC000156478896 442484701 /nfs/dbraw/zinc/48/47/01/442484701.db2.gz SCMWUIQGQXFRMX-UHFFFAOYSA-N 1 0 328.372 1.987 10 10 EDCERO C[C@@H]([NH2+][C@@H]1CCc2ncnn2C1)c1ccc(N2CCOCC2)c(F)c1 ZINC000180605711 442631783 /nfs/dbraw/zinc/63/17/83/442631783.db2.gz MTPZMFFPUSTZKR-UKRRQHHQSA-N 1 0 345.422 1.919 10 10 EDCERO COc1ccc(N2CCC[N@H+](C[C@H](O)CN3CCCC3=O)CC2)cc1 ZINC000111684638 534002649 /nfs/dbraw/zinc/00/26/49/534002649.db2.gz WWWRUUJWYSWDOX-KRWDZBQOSA-N 1 0 347.459 1.191 10 10 EDCERO NC(=O)C[C@@]1(O)CCC[N@H+](Cc2ccc(N3CCCCC3)cc2)C1 ZINC000818180023 593677892 /nfs/dbraw/zinc/67/78/92/593677892.db2.gz PMFPFKHWTUNWQJ-IBGZPJMESA-N 1 0 331.460 1.879 10 10 EDCERO C[C@H]1C[N@@H+]2CCC[C@@H]2CN1CC(=O)N(C)Cc1ccc(N(C)C)cc1 ZINC000172081279 442407689 /nfs/dbraw/zinc/40/76/89/442407689.db2.gz YITMKBHHDYHNPC-QFBILLFUSA-N 1 0 344.503 1.880 10 10 EDCERO C[C@H](O)C[N@@H+]1CCN(Cc2ccc(N3CCOCC3)cc2)C[C@@H]1C ZINC000245791589 710613107 /nfs/dbraw/zinc/61/31/07/710613107.db2.gz WGACVTZPMINLJM-IRXDYDNUSA-N 1 0 333.476 1.410 10 10 EDCERO Cc1cc(N2CCC[C@H]([NH2+]Cc3cc(F)ccc3O)C2=O)n(C)n1 ZINC000180810813 442661576 /nfs/dbraw/zinc/66/15/76/442661576.db2.gz PIUCODKOZZXTMP-AWEZNQCLSA-N 1 0 332.379 1.858 10 10 EDCERO C[C@H](O)C[N@@H+]1CCN(Cc2ccc(N3CCOCC3)cc2)C[C@H]1C ZINC000245791595 710612969 /nfs/dbraw/zinc/61/29/69/710612969.db2.gz WGACVTZPMINLJM-SJORKVTESA-N 1 0 333.476 1.410 10 10 EDCERO Cc1cc(N2CCC[C@H]([NH2+]Cc3ccc4c(c3)CCO4)C2=O)n(C)n1 ZINC000173849703 237266435 /nfs/dbraw/zinc/26/64/35/237266435.db2.gz HWABERQUWBIZCY-INIZCTEOSA-N 1 0 340.427 1.949 10 10 EDCERO COc1cc(Cl)cc(C[N@@H+]2CC[C@@H](N3CCOCC3)C2)c1O ZINC000184682126 443058575 /nfs/dbraw/zinc/05/85/75/443058575.db2.gz MNMVYWUSOLMSGS-CQSZACIVSA-N 1 0 326.824 1.961 10 10 EDCERO Cn1ccnc1[C@@H]1NC(=O)CC[C@H]1[NH2+]Cc1ccc2c(c1)CCO2 ZINC000888078462 590935488 /nfs/dbraw/zinc/93/54/88/590935488.db2.gz UHVNYNJWLGQWMH-RHSMWYFYSA-N 1 0 326.400 1.465 10 10 EDCERO C[NH+](C)C[C@@H]1CN(C(=O)NCc2ccc(N3CC=CC3)cc2)CCO1 ZINC000155710379 442421362 /nfs/dbraw/zinc/42/13/62/442421362.db2.gz PPDIYNAAOQKOID-GOSISDBHSA-N 1 0 344.459 1.535 10 10 EDCERO COc1ccc(N2CCC[N@H+](C[C@@H](O)CN3CCCC3=O)CC2)cc1 ZINC000247651754 536672978 /nfs/dbraw/zinc/67/29/78/536672978.db2.gz WWWRUUJWYSWDOX-QGZVFWFLSA-N 1 0 347.459 1.191 10 10 EDCERO CC[C@@H](O)C[NH+]1CCN(Cc2ccc(N3CCOCC3)cc2)CC1 ZINC000123528963 596503403 /nfs/dbraw/zinc/50/34/03/596503403.db2.gz OMRPRWKGHPLNCL-LJQANCHMSA-N 1 0 333.476 1.412 10 10 EDCERO CN(C)c1ccc(CNC(=O)N2CCO[C@@H](C[NH+](C)C)C2)cc1F ZINC000117040777 441863449 /nfs/dbraw/zinc/86/34/49/441863449.db2.gz VMLYKYMEHHZCOT-AWEZNQCLSA-N 1 0 338.427 1.364 10 10 EDCERO CC[C@H]1CN(C(=O)NCc2ccc(N(C)C)cc2)CC[N@@H+]1C[C@@H](C)O ZINC000173270152 442637094 /nfs/dbraw/zinc/63/70/94/442637094.db2.gz RJMHPBGBTDQRSV-WBVHZDCISA-N 1 0 348.491 1.739 10 10 EDCERO C[C@@H](O)C[N@@H+]1CCN(Cc2ccc(N3CCOCC3)cc2)C[C@@H]1C ZINC000120610505 596605569 /nfs/dbraw/zinc/60/55/69/596605569.db2.gz WGACVTZPMINLJM-DLBZAZTESA-N 1 0 333.476 1.410 10 10 EDCERO CC[C@H](O)C[NH+]1CCN(Cc2cc(Cl)cc(OC)c2O)CC1 ZINC000184691318 443061142 /nfs/dbraw/zinc/06/11/42/443061142.db2.gz SKQXVHAPLNUJER-AWEZNQCLSA-N 1 0 328.840 1.943 10 10 EDCERO CN1CCc2cc(C[NH2+][C@H]3CCCN(c4ncc[nH]c4=O)C3)ccc21 ZINC000328646940 444413256 /nfs/dbraw/zinc/41/32/56/444413256.db2.gz SXJDNSOWDSIXSI-INIZCTEOSA-N 1 0 339.443 1.933 10 10 EDCERO CN(C)c1ccc(CNC(=O)C[N@@H+]2CC[C@@]3(O)CCCC[C@@H]3C2)cc1 ZINC000140480525 491018057 /nfs/dbraw/zinc/01/80/57/491018057.db2.gz ZPTSVIUIMCNJLQ-XLIONFOSSA-N 1 0 345.487 1.996 10 10 EDCERO CN(C)c1ccc(CNC(=O)C[N@@H+]2CC[C@@]3(O)CCCC[C@H]3C2)cc1 ZINC000247491919 249317200 /nfs/dbraw/zinc/31/72/00/249317200.db2.gz ZPTSVIUIMCNJLQ-PXNSSMCTSA-N 1 0 345.487 1.996 10 10 EDCERO COc1cccc(C[N@@H+]2CCCN(Cc3cnn(C)c3)CC2)c1O ZINC000121582831 441735584 /nfs/dbraw/zinc/73/55/84/441735584.db2.gz VEQIZMBSGCRLLO-UHFFFAOYSA-N 1 0 330.432 1.842 10 10 EDCERO CC(=O)c1cc(F)cc(C[N@H+]2C[C@@H](C)[C@@H](N3CCOCC3)C2)c1O ZINC000177256654 442321148 /nfs/dbraw/zinc/32/11/48/442321148.db2.gz BUZXXFGVOYSVCQ-PXAZEXFGSA-N 1 0 336.407 1.886 10 10 EDCERO C[C@H](O)C[NH+]1CCC(CN(C)C(=O)/C=C/c2ccc(O)c(O)c2)CC1 ZINC000181153322 442682400 /nfs/dbraw/zinc/68/24/00/442682400.db2.gz RTMFRCSYOOOJGB-YVZNUBBCSA-N 1 0 348.443 1.662 10 10 EDCERO Cc1cc(N2CCC[C@@H]([NH2+]Cc3ccc4c(c3)CCO4)C2=O)n(C)n1 ZINC000173849716 237265782 /nfs/dbraw/zinc/26/57/82/237265782.db2.gz HWABERQUWBIZCY-MRXNPFEDSA-N 1 0 340.427 1.949 10 10 EDCERO COc1ccc(N2CC[NH+](CCCNC(=O)N[C@H]3C[C@H]3C)CC2)cc1 ZINC000170806281 442266419 /nfs/dbraw/zinc/26/64/19/442266419.db2.gz HEYGEZGQIHGOAX-QAPCUYQASA-N 1 0 346.475 1.915 10 10 EDCERO COc1ccc(N2CC[NH+](CCCNC(=O)N[C@@H]3C[C@@H]3C)CC2)cc1 ZINC000170806286 442267243 /nfs/dbraw/zinc/26/72/43/442267243.db2.gz HEYGEZGQIHGOAX-MAUKXSAKSA-N 1 0 346.475 1.915 10 10 EDCERO CCOc1ccnc(N2CC[NH+](Cc3cc(OC)ccc3O)CC2)n1 ZINC000180110347 442543585 /nfs/dbraw/zinc/54/35/85/442543585.db2.gz ADDWJDMPJQZPON-UHFFFAOYSA-N 1 0 344.415 1.912 10 10 EDCERO C[C@@H]([NH2+]C[C@H]1CN(C)CCO1)c1ccc(N2CCOCC2)c(F)c1 ZINC000180500182 442612068 /nfs/dbraw/zinc/61/20/68/442612068.db2.gz OIBRNDOXIJZJKV-ZBFHGGJFSA-N 1 0 337.439 1.644 10 10 EDCERO COCC[N@@H+]1CCN(Cc2ccc(N3CCOCC3)cc2)C[C@H]1C ZINC000120808341 596726464 /nfs/dbraw/zinc/72/64/64/596726464.db2.gz AQFWDZYGRFQRFT-QGZVFWFLSA-N 1 0 333.476 1.676 10 10 EDCERO C[C@@H](CCc1ccc(C(N)=O)cc1)[NH2+]C[C@@H](O)c1ccc(O)c(O)c1 ZINC000006020666 210578065 /nfs/dbraw/zinc/57/80/65/210578065.db2.gz MEPKHRALNXMWTH-KPZWWZAWSA-N 1 0 344.411 1.841 10 10 EDCERO C/C=C/C[C@@H](C)[C@@H](O)[C@@H](C(=O)C(=O)[C@@H](C)[NH2+]CCCC)N(C)C ZINC000077286300 441747773 /nfs/dbraw/zinc/74/77/73/441747773.db2.gz KEWIYOGWOCZCJC-KACMLMKHSA-N 1 0 326.481 1.796 10 10 in-vitro EDCERO CN1CCCc2cc(CNC(=O)N3CCO[C@@H](C[NH+](C)C)C3)ccc21 ZINC000117040826 441862783 /nfs/dbraw/zinc/86/27/83/441862783.db2.gz HYDNKCZGDIARSZ-KRWDZBQOSA-N 1 0 346.475 1.541 10 10 EDCERO Cc1cc(N2CCC[C@@H]([NH2+]Cc3cc(F)ccc3O)C2=O)n(C)n1 ZINC000180810834 442661478 /nfs/dbraw/zinc/66/14/78/442661478.db2.gz PIUCODKOZZXTMP-CQSZACIVSA-N 1 0 332.379 1.858 10 10 EDCERO COc1ccc(O)c(C[N@@H+]2CCCN(Cc3noc(C)n3)CC2)c1 ZINC000183395078 442927717 /nfs/dbraw/zinc/92/77/17/442927717.db2.gz FCMXYBLMSVIAQY-UHFFFAOYSA-N 1 0 332.404 1.800 10 10 EDCERO C[C@@H]1C[C@@H](C)C[C@H](C)[N@@H+]1C[C@@H]1SC(=S)N(C2=NCCN2)C1=O ZINC000255973375 244054803 /nfs/dbraw/zinc/05/48/03/244054803.db2.gz GBGCKHIHKBAUFI-YFKTTZPYSA-N 1 0 340.518 1.683 10 10 EDCERO COc1ccc(CC[NH2+][C@@H](O)Cc2ccc(O)c(O)c2)cc1OC ZINC000095934543 441953366 /nfs/dbraw/zinc/95/33/66/441953366.db2.gz VINQZLXAPAFMRU-SFHVURJKSA-N 1 0 333.384 1.808 10 10 EDCERO C[N@@H+](Cc1ccccc1O)C[C@H](O)CN1C(=O)c2ccccc2C1=O ZINC000171937232 442391709 /nfs/dbraw/zinc/39/17/09/442391709.db2.gz FLDLXVMOCJZEAH-AWEZNQCLSA-N 1 0 340.379 1.481 10 10 EDCERO CCn1ncc(/C=C2\SC(N3CC[N@@H+]4CCC[C@H]4C3)=NC2=O)c1C ZINC000254837992 443077294 /nfs/dbraw/zinc/07/72/94/443077294.db2.gz BALSVSAAXAKYOL-BUYRESAOSA-N 1 0 345.472 1.962 10 10 EDCERO C[C@H](CCc1ccc(C(N)=O)cc1)[NH2+]C[C@@H](O)c1ccc(O)c(O)c1 ZINC000000005978 208548819 /nfs/dbraw/zinc/54/88/19/208548819.db2.gz MEPKHRALNXMWTH-KZULUSFZSA-N 1 0 344.411 1.841 10 10 EDCERO C[NH+](C)C[C@@H]1CN(Cc2cc(Br)ccc2O)CCO1 ZINC000128223373 442253232 /nfs/dbraw/zinc/25/32/32/442253232.db2.gz PKYLPJHUBSEHLD-CYBMUJFWSA-N 1 0 329.238 1.917 10 10 EDCERO COc1cc(Cl)cc(CN2CC[N@H+](C[C@@H](C)O)[C@@H](C)C2)c1O ZINC000184690034 443059388 /nfs/dbraw/zinc/05/93/88/443059388.db2.gz JYUFPIQRIUGBFT-NWDGAFQWSA-N 1 0 328.840 1.941 10 10 EDCERO C[C@@H](CCc1ccc(C(N)=O)cc1)[NH2+]C[C@H](O)c1ccc(O)c(O)c1 ZINC000006020665 440977487 /nfs/dbraw/zinc/97/74/87/440977487.db2.gz MEPKHRALNXMWTH-SGTLLEGYSA-N 1 0 344.411 1.841 10 10 EDCERO C[NH+](C)C[C@H]1CN(C(=O)NCc2ccc(N3CCCC3)cc2)CCO1 ZINC000172123023 442411064 /nfs/dbraw/zinc/41/10/64/442411064.db2.gz AMJMGVNVMXOCAU-SFHVURJKSA-N 1 0 346.475 1.759 10 10 EDCERO COc1ccc(N2CCCN(Cc3nnnn3C(C)C)CC2)cc1 ZINC000195097022 442982165 /nfs/dbraw/zinc/98/21/65/442982165.db2.gz CKWLUYKZWUUTSX-UHFFFAOYSA-N 1 0 330.436 1.975 10 10 EDCERO C[C@H]([NH2+]C[C@H]1CN(C)CCO1)c1ccc(N2CCOCC2)c(F)c1 ZINC000180500168 442612179 /nfs/dbraw/zinc/61/21/79/442612179.db2.gz OIBRNDOXIJZJKV-HOCLYGCPSA-N 1 0 337.439 1.644 10 10 EDCERO CC[C@@H]1CN(C(=O)/C=C/c2ccc(O)c(O)c2)CC[N@@H+]1CCOC ZINC000181096692 442680260 /nfs/dbraw/zinc/68/02/60/442680260.db2.gz CFNUBAYAWQZMBR-KEDPEKRHSA-N 1 0 334.416 1.680 10 10 EDCERO COc1cc(Cl)cc(C[N@@H+]2CC[C@H](N3CCOCC3)C2)c1O ZINC000184682111 443058520 /nfs/dbraw/zinc/05/85/20/443058520.db2.gz MNMVYWUSOLMSGS-AWEZNQCLSA-N 1 0 326.824 1.961 10 10 EDCERO COc1ccc2ccc(O)c(C[N@@H+]3C[C@@H](C)O[C@H](C(N)=O)C3)c2c1 ZINC000120220488 596345200 /nfs/dbraw/zinc/34/52/00/596345200.db2.gz IXBSASHKJAKCBH-DIFFPNOSSA-N 1 0 330.384 1.629 10 10 EDCERO CC[C@H]1CN(Cc2cc(OC)c(OC)cc2O)CC[N@@H+]1C[C@@H](C)O ZINC000180085422 442539423 /nfs/dbraw/zinc/53/94/23/442539423.db2.gz ZBNMGAOLZJWZKZ-HIFRSBDPSA-N 1 0 338.448 1.686 10 10 EDCERO CC[C@](C)(O)C[NH+]1CCN(c2cc(OC)c(OC)c(OC)c2)CC1 ZINC000189203303 442896838 /nfs/dbraw/zinc/89/68/38/442896838.db2.gz VPNPWZVZUGZKAI-SFHVURJKSA-N 1 0 338.448 1.995 10 10 EDCERO C[C@@H]1C[N@H+](Cc2ccc(N3CCOCC3)cc2)C[C@H]1N1CCOCC1 ZINC000245759711 443248351 /nfs/dbraw/zinc/24/83/51/443248351.db2.gz PJPBBIRPWMPIIM-YLJYHZDGSA-N 1 0 345.487 1.676 10 10 EDCERO COC[C@H](C)C(=O)NCCC[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000103428408 532958058 /nfs/dbraw/zinc/95/80/58/532958058.db2.gz ZSIHYTCQJLHJBH-INIZCTEOSA-N 1 0 349.475 1.606 10 10 EDCERO Oc1ccccc1C[NH+]1CCN(C[C@@H](O)COc2ccccc2)CC1 ZINC000179572611 442476890 /nfs/dbraw/zinc/47/68/90/442476890.db2.gz QFKNLWWHEGEKIL-GOSISDBHSA-N 1 0 342.439 1.950 10 10 EDCERO C[C@H]1C[N@H+](Cc2ccc(N3CCOCC3)cc2)C[C@H]1N1CCOCC1 ZINC000245759705 443248213 /nfs/dbraw/zinc/24/82/13/443248213.db2.gz PJPBBIRPWMPIIM-FXAWDEMLSA-N 1 0 345.487 1.676 10 10 EDCERO COc1cccc(C[NH+]2CCN(c3ccc4nncn4n3)CC2)c1O ZINC000120497370 442083675 /nfs/dbraw/zinc/08/36/75/442083675.db2.gz GLWMHLMDPNAFPJ-UHFFFAOYSA-N 1 0 340.387 1.161 10 10 EDCERO C[NH+](C)C[C@@H]1CN(C(=O)NCCCSc2nccs2)CCO1 ZINC000154596146 697118185 /nfs/dbraw/zinc/11/81/85/697118185.db2.gz FPCOELRHHGRBCB-GFCCVEGCSA-N 1 0 344.506 1.597 10 10 EDCERO Cc1nc(CN2CCC[N@H+](Cc3cc4c(cc3O)OCO4)CC2)no1 ZINC000127970061 442237062 /nfs/dbraw/zinc/23/70/62/442237062.db2.gz VQAOZBPLHPLDTL-UHFFFAOYSA-N 1 0 346.387 1.520 10 10 EDCERO CC[NH+]1CCN(c2ccc(CNC(=O)[C@H](C)COC)cc2F)CC1 ZINC000106702708 595378670 /nfs/dbraw/zinc/37/86/70/595378670.db2.gz AGGGCSRRDAFJMM-CQSZACIVSA-N 1 0 337.439 1.866 10 10 EDCERO C[C@H]([NH3+])c1ccc(N2CCS(=O)(=O)CC2)c(Br)c1 ZINC000061695441 132805332 /nfs/dbraw/zinc/80/53/32/132805332.db2.gz XGTZZAYKMQNRBN-VIFPVBQESA-N 1 0 333.251 1.704 10 10 EDCERO C[NH+](C)C[C@H]1CN(C(=O)NCc2ccc(N3CC=CC3)cc2)CCO1 ZINC000155710493 442421117 /nfs/dbraw/zinc/42/11/17/442421117.db2.gz PPDIYNAAOQKOID-SFHVURJKSA-N 1 0 344.459 1.535 10 10 EDCERO COc1cc(O)c(C[N@@H+]2C[C@H](C)[C@H](N3CCOCC3)C2)cc1OC ZINC000246010748 536856996 /nfs/dbraw/zinc/85/69/96/536856996.db2.gz YGMRQKWPRURRRM-DZGCQCFKSA-N 1 0 336.432 1.562 10 10 EDCERO CC[C@H]1CN(Cc2ccc(N3CCOCC3)cc2)CC[N@@H+]1C[C@@H](C)O ZINC000120714097 596659149 /nfs/dbraw/zinc/65/91/49/596659149.db2.gz GHSMJZACNAKIOD-MJGOQNOKSA-N 1 0 347.503 1.800 10 10 EDCERO CN(C)c1ccc(CNC(=O)C[N@@H+]2CC[C@@H](c3cnn(C)c3)C2)cc1 ZINC000116312900 441811134 /nfs/dbraw/zinc/81/11/34/441811134.db2.gz JZDGKTIPXCNAFD-MRXNPFEDSA-N 1 0 341.459 1.592 10 10 EDCERO CN1C(=O)/C(=C\c2ccc(C(=O)NCC[NH+](C)C)cc2)SC1=S ZINC000027532992 441404679 /nfs/dbraw/zinc/40/46/79/441404679.db2.gz XXPGQULOAIRXBR-JLHYYAGUSA-N 1 0 349.481 1.809 10 10 EDCERO COc1cc(O)c(C[N@@H+]2CCC[C@H](Cn3cncn3)C2)cc1OC ZINC000183405798 442928178 /nfs/dbraw/zinc/92/81/78/442928178.db2.gz PBXOSCKCEWJVCZ-ZDUSSCGKSA-N 1 0 332.404 1.913 10 10 EDCERO CN(C)c1ccc(CNC(=O)C[N@@H+]2CC[C@]3(O)CCCC[C@@H]3C2)cc1 ZINC000140480353 441840397 /nfs/dbraw/zinc/84/03/97/441840397.db2.gz ZPTSVIUIMCNJLQ-YLJYHZDGSA-N 1 0 345.487 1.996 10 10 EDCERO CC[C@H]1CN(Cc2cc(OC)c(OC)cc2O)CC[N@@H+]1CCOC ZINC000160212848 441866594 /nfs/dbraw/zinc/86/65/94/441866594.db2.gz PXVSGOSAERMUHO-HNNXBMFYSA-N 1 0 338.448 1.952 10 10 EDCERO CN1CCCc2cc(CNC(=O)N3CCO[C@H](C[NH+](C)C)C3)ccc21 ZINC000117040823 441863105 /nfs/dbraw/zinc/86/31/05/441863105.db2.gz HYDNKCZGDIARSZ-QGZVFWFLSA-N 1 0 346.475 1.541 10 10 EDCERO