smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(S(=O)(=O)N(CCS(=O)(=O)N2CC[NH2+]CC2)C2CCCCC2)cc1 ZINC000015868951 556559600 /nfs/dbraw/zinc/55/96/00/556559600.db2.gz DFNLBINDQHNSKE-UHFFFAOYSA-N 1 1 445.607 1.254 10 0 IDAEMO O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)c3cccc(F)c3)C[N@@H+]21)NCc1cccs1 ZINC000015707986 560096470 /nfs/dbraw/zinc/09/64/70/560096470.db2.gz MCLTVFZNPNGIJZ-SCTDSRPQSA-N 1 1 444.532 1.655 10 0 biogenic IDAEMO O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)c3cccc(F)c3)C[N@H+]21)NCc1cccs1 ZINC000015707986 560096471 /nfs/dbraw/zinc/09/64/71/560096471.db2.gz MCLTVFZNPNGIJZ-SCTDSRPQSA-N 1 1 444.532 1.655 10 0 biogenic IDAEMO COC(=O)[C@@]12C[N@@H+](C)C[C@@](C(=O)OC)(C1=O)[C@H](c1ccccn1)N(C)[C@@H]2c1ccccn1 ZINC000013284595 562985633 /nfs/dbraw/zinc/98/56/33/562985633.db2.gz NXOACBKUEYYEQP-SGNKAXLRSA-N 1 1 438.484 1.038 10 0 IDAEMO COC(=O)[C@@]12C[N@H+](C)C[C@@](C(=O)OC)(C1=O)[C@H](c1ccccn1)N(C)[C@@H]2c1ccccn1 ZINC000013284595 562985635 /nfs/dbraw/zinc/98/56/35/562985635.db2.gz NXOACBKUEYYEQP-SGNKAXLRSA-N 1 1 438.484 1.038 10 0 IDAEMO CC[C@]12C=CC[N@H+]3CC[C@]4(c5ccccc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@H]1OC(C)=O)[C@@H]32 ZINC000257538324 568936507 /nfs/dbraw/zinc/93/65/07/568936507.db2.gz SASWULSUPROHRT-LHKCNIACSA-N 1 1 426.513 1.633 10 0 IDAEMO COc1cc(OC)cc(C(=O)N(CCC(=O)N2CCNCC2)CC[N@@H+]2CCCC[C@@H]2C)c1 ZINC000035422037 522845161 /nfs/dbraw/zinc/84/51/61/522845161.db2.gz ZZSLQENNXFIZHG-IBGZPJMESA-N 1 1 446.592 1.842 10 0 IDAEMO COc1cc(OC)cc(C(=O)N(CCC(=O)N2CCNCC2)CC[N@H+]2CCCC[C@@H]2C)c1 ZINC000035422037 522845167 /nfs/dbraw/zinc/84/51/67/522845167.db2.gz ZZSLQENNXFIZHG-IBGZPJMESA-N 1 1 446.592 1.842 10 0 IDAEMO O=S(=O)(CCN(CCc1ccccc1)S(=O)(=O)c1cccs1)N1CC[NH2+]CC1 ZINC000015868868 556559621 /nfs/dbraw/zinc/55/96/21/556559621.db2.gz LUJWLTMWVPYHAD-UHFFFAOYSA-N 1 1 443.616 1.217 10 0 IDAEMO CN1C[C@H](NC(=O)c2ccc(Cl)cc2)CCC[C@@H](C(=O)N2CC[NH+](C)CC2)CC1=O ZINC000096113243 291322402 /nfs/dbraw/zinc/32/24/02/291322402.db2.gz UPBMFUKNZVWMFF-IEBWSBKVSA-N 1 1 434.968 1.861 10 0 IDAEMO CCOc1cc(C[N@H+]2CCC[C@H](n3cc(C(=O)N4CCOCC4)nn3)C2)ccc1OC ZINC000012165749 520698918 /nfs/dbraw/zinc/69/89/18/520698918.db2.gz XDGFQNZWBCTFEQ-SFHVURJKSA-N 1 1 429.521 1.995 10 0 IDAEMO CC[C@]12C=CC[N@H+]3CC[C@]4(c5ccccc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@H]32 ZINC000257538322 568936485 /nfs/dbraw/zinc/93/64/85/568936485.db2.gz SASWULSUPROHRT-GZALSSPOSA-N 1 1 426.513 1.633 10 0 IDAEMO COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CC[N@H+](Cc1ccoc1)CC2 ZINC000020778733 521778047 /nfs/dbraw/zinc/77/80/47/521778047.db2.gz FGVRUSNMYQPYGZ-UHFFFAOYSA-N 1 1 429.473 1.287 10 0 IDAEMO COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CC[N@@H+](Cc1ccoc1)CC2 ZINC000020778733 521778057 /nfs/dbraw/zinc/77/80/57/521778057.db2.gz FGVRUSNMYQPYGZ-UHFFFAOYSA-N 1 1 429.473 1.287 10 0 IDAEMO O=C(Cc1cccs1)N(CCS(=O)(=O)N1CC[NH2+]CC1)Cc1ccc(F)cc1 ZINC000046140926 556691825 /nfs/dbraw/zinc/69/18/25/556691825.db2.gz VNUSXSLXFMFUGP-UHFFFAOYSA-N 1 1 425.551 1.694 10 0 IDAEMO COC(=O)c1ccc2c(c1)nc(N1CC[NH+](C)CC1)n(-c1cc(OC)cc(OC)c1)c2=O ZINC000033300597 557082514 /nfs/dbraw/zinc/08/25/14/557082514.db2.gz BFVBZGXTBRTAQG-UHFFFAOYSA-N 1 1 438.484 1.941 10 0 IDAEMO COC[C@H]1CCCN1C(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2ccccc2)[N@H+]1C ZINC000035442555 522835391 /nfs/dbraw/zinc/83/53/91/522835391.db2.gz RAUDFLAOLUWBSW-GNXKAVGDSA-N 1 1 428.577 1.477 10 0 biogenic IDAEMO COc1cccc(NC(=O)N[C@@H]2[C@H]3CO[C@H](O3)[C@H]([N@H+](C)CCc3ccccn3)[C@H]2O)c1 ZINC000012490007 526193297 /nfs/dbraw/zinc/19/32/97/526193297.db2.gz SIYNVKRAAHUASS-SSSFQFABSA-N 1 1 428.489 1.239 10 0 biogenic IDAEMO COc1cccc(NC(=O)N[C@@H]2[C@H]3CO[C@H](O3)[C@H]([N@@H+](C)CCc3ccccn3)[C@H]2O)c1 ZINC000012490007 526193311 /nfs/dbraw/zinc/19/33/11/526193311.db2.gz SIYNVKRAAHUASS-SSSFQFABSA-N 1 1 428.489 1.239 10 0 biogenic IDAEMO Nc1nc(N)c2nc(CN3CC[NH+](Cc4ccc(-c5ccccc5)cc4)CC3)nnc2n1 ZINC000022445353 527555242 /nfs/dbraw/zinc/55/52/42/527555242.db2.gz DZEQIAGNCDPNJU-UHFFFAOYSA-N 1 1 427.516 1.964 10 0 IDAEMO COc1cccc(CN2CCNC(=O)[C@H]2CC(=O)NCC2([NH+]3CCOCC3)CCCC2)c1 ZINC000015069996 568635751 /nfs/dbraw/zinc/63/57/51/568635751.db2.gz QKFZKBVFOQLYMX-OAQYLSRUSA-N 1 1 444.576 1.147 10 0 IDAEMO COc1cccc(CN2CCNC(=O)[C@@H]2CC(=O)NCC2([NH+]3CCOCC3)CCCC2)c1 ZINC000015069994 568635798 /nfs/dbraw/zinc/63/57/98/568635798.db2.gz QKFZKBVFOQLYMX-NRFANRHFSA-N 1 1 444.576 1.147 10 0 IDAEMO CCn1c2ccccc2nc(N2CCC(C(=O)NCCC[NH+]3CCN(C)CC3)CC2)c1=O ZINC000064873676 568978629 /nfs/dbraw/zinc/97/86/29/568978629.db2.gz UPPRAYYFILLACA-UHFFFAOYSA-N 1 1 440.592 1.387 10 0 IDAEMO CC[NH+]1CCN(C(=O)CCNS(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(=O)C2CC2)CC1 ZINC000020529856 521662695 /nfs/dbraw/zinc/66/26/95/521662695.db2.gz YKRCRNALOYUTCI-MRXNPFEDSA-N 1 1 448.589 1.207 10 0 IDAEMO COc1cc(OC)cc(C(=O)N(CCC(=O)N2CCNCC2)CC[N@@H+]2CCCC[C@H]2C)c1 ZINC000035422036 522843409 /nfs/dbraw/zinc/84/34/09/522843409.db2.gz ZZSLQENNXFIZHG-LJQANCHMSA-N 1 1 446.592 1.842 10 0 IDAEMO COc1cc(OC)cc(C(=O)N(CCC(=O)N2CCNCC2)CC[N@H+]2CCCC[C@H]2C)c1 ZINC000035422036 522843419 /nfs/dbraw/zinc/84/34/19/522843419.db2.gz ZZSLQENNXFIZHG-LJQANCHMSA-N 1 1 446.592 1.842 10 0 IDAEMO C[C@H]1CCCC[N@H+]1CCNC(=O)C1CCN(c2cncnc2N2CCN(C)CC2)CC1 ZINC000065226924 569118001 /nfs/dbraw/zinc/11/80/01/569118001.db2.gz YQKMJCHOHVFLSH-IBGZPJMESA-N 1 1 429.613 1.435 10 0 IDAEMO CN1CCN(c2ncnc3c2cnn3CC(=O)N2CCC([NH+]3CCCCC3)CC2)CC1 ZINC000065295162 569131339 /nfs/dbraw/zinc/13/13/39/569131339.db2.gz FDOGIWOZIYHDDM-UHFFFAOYSA-N 1 1 426.569 1.055 10 0 IDAEMO c1coc(C[NH2+][C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2Oc2ccc(-n3ccnc3)cc2)c1 ZINC000004147896 291329050 /nfs/dbraw/zinc/32/90/50/291329050.db2.gz IGUXXJUWOZYYGQ-VNTMZGSJSA-N 1 1 435.444 1.741 10 0 biogenic IDAEMO CCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)c3ccc(F)c(Cl)c3)C[N@@H+]21 ZINC000012530586 520467190 /nfs/dbraw/zinc/46/71/90/520467190.db2.gz ISENPSXNQSNLBQ-DAYGRLMNSA-N 1 1 438.931 1.799 10 0 biogenic IDAEMO CCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)c3ccc(F)c(Cl)c3)C[N@H+]21 ZINC000012530586 520467193 /nfs/dbraw/zinc/46/71/93/520467193.db2.gz ISENPSXNQSNLBQ-DAYGRLMNSA-N 1 1 438.931 1.799 10 0 biogenic IDAEMO CC[NH+]1CCN(C(=O)CCNS(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(=O)C2CC2)CC1 ZINC000020529853 521662473 /nfs/dbraw/zinc/66/24/73/521662473.db2.gz YKRCRNALOYUTCI-INIZCTEOSA-N 1 1 448.589 1.207 10 0 IDAEMO COc1ccc(OC)c(CNc2nc(N3CC[NH+](CCO)CC3)nc3c2cnn3C)c1 ZINC000021930295 524838269 /nfs/dbraw/zinc/83/82/69/524838269.db2.gz MVKFPADANPFBDO-UHFFFAOYSA-N 1 1 427.509 1.107 10 0 IDAEMO COc1ccc(NC(=O)c2coc(CN3CC[NH+](C[C@H](O)COC(C)C)CC3)n2)cc1 ZINC000034678404 555797155 /nfs/dbraw/zinc/79/71/55/555797155.db2.gz PSZKFWWYLXIRKL-SFHVURJKSA-N 1 1 432.521 1.839 10 0 IDAEMO Cc1ccc(C)c(S(=O)(=O)N(CCS(=O)(=O)N2CC[NH2+]CC2)C2CCCC2)c1 ZINC000015868830 556559332 /nfs/dbraw/zinc/55/93/32/556559332.db2.gz WHQWGMTUNZFUSW-UHFFFAOYSA-N 1 1 429.608 1.472 10 0 IDAEMO COc1ccc(CCC(=O)N(CCC(C)C)CCS(=O)(=O)N2CC[NH2+]CC2)cc1 ZINC000046140857 556691806 /nfs/dbraw/zinc/69/18/06/556691806.db2.gz IMGYMZGXSXXMPX-UHFFFAOYSA-N 1 1 425.595 1.738 10 0 IDAEMO CC[C@]12C=CC[N@H+]3CC[C@@]4(c5ccccc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000014829442 557285770 /nfs/dbraw/zinc/28/57/70/557285770.db2.gz SASWULSUPROHRT-MCIGMTSASA-N 1 1 426.513 1.633 10 0 biogenic IDAEMO CC1(C)C(=O)NCCN1C(=O)C[C@H]1C(=O)NCC[N@@H+]1CC(c1ccccc1)c1ccccc1 ZINC000055271038 563142419 /nfs/dbraw/zinc/14/24/19/563142419.db2.gz UHIVXSGLSHBFRV-QFIPXVFZSA-N 1 1 448.567 1.746 10 0 IDAEMO C[NH+]1CCN(C(=O)c2nn(-c3ccc(F)cc3)c(=O)n(Cc3ccccc3F)c2=O)CC1 ZINC000036085508 568948138 /nfs/dbraw/zinc/94/81/38/568948138.db2.gz IFZBWWPZGHVGKJ-UHFFFAOYSA-N 1 1 441.438 1.108 10 0 IDAEMO COC[C@H]1CCCN1C(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2ccc(C)cc2)[N@H+]1C ZINC000035442560 522835148 /nfs/dbraw/zinc/83/51/48/522835148.db2.gz OZBUNSUIKHJBKP-NXYDZRKXSA-N 1 1 442.604 1.786 10 0 biogenic IDAEMO CCN1CC[NH+](CCCNC(=O)Cn2nc(C)n3c(cc4c3cccc4OC)c2=O)CC1 ZINC000020384554 563024604 /nfs/dbraw/zinc/02/46/04/563024604.db2.gz YJFJXGSTIDWDCY-UHFFFAOYSA-N 1 1 440.548 1.110 10 0 IDAEMO CCc1nn(CC(=O)NCCC[NH+]2CCOCC2)c(=O)c2cc3c(cccc3OC)n21 ZINC000020384612 563024647 /nfs/dbraw/zinc/02/46/47/563024647.db2.gz WLHAXTWWWABJIV-UHFFFAOYSA-N 1 1 427.505 1.059 10 0 IDAEMO CS(=O)(=O)NCC[NH+]1CCC(CCC(=O)c2cc(Cl)c(N)c3c2OCCO3)CC1 ZINC000026263147 563030280 /nfs/dbraw/zinc/03/02/80/563030280.db2.gz NBUGBCTWXCXBQD-UHFFFAOYSA-N 1 1 445.969 1.918 10 0 in-man IDAEMO CC1(C)C(=O)NCCN1C(=O)C[C@@H]1C(=O)NCC[N@@H+]1CC(c1ccccc1)c1ccccc1 ZINC000055271036 563142397 /nfs/dbraw/zinc/14/23/97/563142397.db2.gz UHIVXSGLSHBFRV-JOCHJYFZSA-N 1 1 448.567 1.746 10 0 IDAEMO COc1cc2c(cc1OC(=O)C[C@H](C)O)[C@H]1[C@H]3C(=C[C@H](OC(C)=O)[C@H]1OC2=O)CC[N@@H+]3C ZINC000056871390 563142712 /nfs/dbraw/zinc/14/27/12/563142712.db2.gz FBWQZJWDTGIERI-XHUNILTQSA-N 1 1 445.468 1.570 10 0 in-vitro IDAEMO C[C@@H]1CCCC[N@H+]1CCNC(=O)C1CCN(c2cncnc2N2CCN(C)CC2)CC1 ZINC000065226922 569118035 /nfs/dbraw/zinc/11/80/35/569118035.db2.gz YQKMJCHOHVFLSH-LJQANCHMSA-N 1 1 429.613 1.435 10 0 IDAEMO COc1ccc(NC(=O)c2coc(CN3CC[NH+](C[C@@H](O)COC(C)C)CC3)n2)cc1 ZINC000034678403 555797178 /nfs/dbraw/zinc/79/71/78/555797178.db2.gz PSZKFWWYLXIRKL-GOSISDBHSA-N 1 1 432.521 1.839 10 0 IDAEMO Cn1c2ccc([C@@H](O)COc3ccc(CNCCC[NH2+]CCO)cc3)cc2n(C)c1=O ZINC000013733197 556296743 /nfs/dbraw/zinc/29/67/43/556296743.db2.gz KJQXGRPIZCSAKF-QFIPXVFZSA-N 1 1 428.533 1.051 10 0 IDAEMO CC[NH+](CC)CCNC(=O)c1cnn2c1n(C)c1c(c2=O)CN(Cc2ccccc2)CC1 ZINC000064836101 568969199 /nfs/dbraw/zinc/96/91/99/568969199.db2.gz VBOAFJXVIWIFFB-UHFFFAOYSA-N 1 1 436.560 1.663 10 0 IDAEMO C[N@@H+]1CCc2cc3c(cc2[C@@]12Cc1ccc4c(c1[C@@H]2C1=C(N)C(=O)NC1=O)OCO4)OCO3 ZINC000085916780 291322418 /nfs/dbraw/zinc/32/24/18/291322418.db2.gz SPJFMVFHRMKUFD-NTKDMRAZSA-N 1 1 447.447 1.036 10 0 biogenic,in-vitro IDAEMO C[N@H+]1CCc2cc3c(cc2[C@@]12Cc1ccc4c(c1[C@@H]2C1=C(N)C(=O)NC1=O)OCO4)OCO3 ZINC000085916780 291322419 /nfs/dbraw/zinc/32/24/19/291322419.db2.gz SPJFMVFHRMKUFD-NTKDMRAZSA-N 1 1 447.447 1.036 10 0 biogenic,in-vitro IDAEMO Cc1noc(C)c1NC(=O)N[C@@H]1CCC[C@@H](C(=O)N2CC[NH+](C)CC2)CC(=O)N(C)C1 ZINC000225406066 291326683 /nfs/dbraw/zinc/32/66/83/291326683.db2.gz DTRASTGLKYDNMN-IAGOWNOFSA-N 1 1 434.541 1.204 10 0 IDAEMO CCOc1cc(C[N@H+]2CCC[C@@H](n3cc(C(=O)N4CCOCC4)nn3)C2)ccc1OC ZINC000012165742 520696664 /nfs/dbraw/zinc/69/66/64/520696664.db2.gz XDGFQNZWBCTFEQ-GOSISDBHSA-N 1 1 429.521 1.995 10 0 IDAEMO CC[N@H+]1CCC[C@H]1CN(CCS(=O)(=O)N1CCNCC1)C(=O)c1cccc(Cl)c1 ZINC000046140963 569586941 /nfs/dbraw/zinc/58/69/41/569586941.db2.gz HESJUASGNLXTPR-IBGZPJMESA-N 1 1 443.013 1.502 10 0 IDAEMO Cc1ccc(CN2CCCn3nc(C(=O)NCCC[NH+]4CCOCC4)cc3C2=O)cc1 ZINC000021933561 524452310 /nfs/dbraw/zinc/45/23/10/524452310.db2.gz NLOXAEMROBVOIG-UHFFFAOYSA-N 1 1 425.533 1.690 10 0 IDAEMO COc1ccc(NC(=O)c2coc(CN3CCN(C[C@@H](O)C[N@@H+](C)C(C)C)CC3)n2)cc1 ZINC000034678425 555797036 /nfs/dbraw/zinc/79/70/36/555797036.db2.gz AGOHABHUCYEGRL-IBGZPJMESA-N 1 1 445.564 1.754 10 0 IDAEMO COc1ccc(NC(=O)c2coc(CN3CCN(C[C@H](O)C[N@@H+](C)C(C)C)CC3)n2)cc1 ZINC000034678426 555797045 /nfs/dbraw/zinc/79/70/45/555797045.db2.gz AGOHABHUCYEGRL-LJQANCHMSA-N 1 1 445.564 1.754 10 0 IDAEMO Cn1c2ccc([C@H](O)COc3ccc(CNCCC[NH2+]CCO)cc3)cc2n(C)c1=O ZINC000013733200 556296849 /nfs/dbraw/zinc/29/68/49/556296849.db2.gz KJQXGRPIZCSAKF-JOCHJYFZSA-N 1 1 428.533 1.051 10 0 IDAEMO O=C(Cc1cccs1)N(CCCc1ccccc1)CCS(=O)(=O)N1CC[NH2+]CC1 ZINC000046141013 556692092 /nfs/dbraw/zinc/69/20/92/556692092.db2.gz KYQGDZPSRCANPK-UHFFFAOYSA-N 1 1 435.615 1.987 10 0 IDAEMO COc1ccc(C(=O)N[C@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)Nc4ccccc4)[N@H+]3C2)cc1 ZINC000015708069 560096485 /nfs/dbraw/zinc/09/64/85/560096485.db2.gz OUIQALAEZKUFCA-ZVDOUQERSA-N 1 1 436.512 1.785 10 0 IDAEMO COc1ccc(C(=O)N[C@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)Nc4ccccc4)[N@@H+]3C2)cc1 ZINC000015708069 560096487 /nfs/dbraw/zinc/09/64/87/560096487.db2.gz OUIQALAEZKUFCA-ZVDOUQERSA-N 1 1 436.512 1.785 10 0 IDAEMO C[N@@H+]1CCc2cc3c(cc2[C@]12Cc1ccc4c(c1[C@@H]2C1=C(N)C(=O)NC1=O)OCO4)OCO3 ZINC000085916784 291322399 /nfs/dbraw/zinc/32/23/99/291322399.db2.gz SPJFMVFHRMKUFD-DVECYGJZSA-N 1 1 447.447 1.036 10 0 biogenic IDAEMO C[N@H+]1CCc2cc3c(cc2[C@]12Cc1ccc4c(c1[C@@H]2C1=C(N)C(=O)NC1=O)OCO4)OCO3 ZINC000085916784 291322400 /nfs/dbraw/zinc/32/24/00/291322400.db2.gz SPJFMVFHRMKUFD-DVECYGJZSA-N 1 1 447.447 1.036 10 0 biogenic IDAEMO COc1ccc(C(=O)N(CCCOC(C)C)CCS(=O)(=O)N2CC[NH2+]CC2)cc1 ZINC000046141006 556692188 /nfs/dbraw/zinc/69/21/88/556692188.db2.gz FNMZZKHFOMGPQW-UHFFFAOYSA-N 1 1 427.567 1.188 10 0 IDAEMO CC[N@H+]1CCC[C@@H]1CN(CCS(=O)(=O)N1CCNCC1)C(=O)c1cccc(Cl)c1 ZINC000046140962 569586919 /nfs/dbraw/zinc/58/69/19/569586919.db2.gz HESJUASGNLXTPR-LJQANCHMSA-N 1 1 443.013 1.502 10 0 IDAEMO 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