smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C(=O)/C=C/c1cccc([N+](=O)[O-])c1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000003932842 561687890 /nfs/dbraw/zinc/68/78/90/561687890.db2.gz WLYCPEOLAKVVFI-DHGWECEMSA-N 1 1 531.609 3.405 1 5 KGBFMO O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CC[N+]([O-])(c2ccccc2)CC1)[C@H]1Cc2ccccc2C[NH2+]1 ZINC000013582305 561720176 /nfs/dbraw/zinc/72/01/76/561720176.db2.gz HLDGGCOHIFITNC-KAYWLYCHSA-N 1 1 519.045 3.429 1 5 KGBFMO CC(C)Oc1ccccc1N1CC[NH+](C[C@@H](O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc([N+](=O)[O-])cc2)C3=O)CC1 ZINC000026275061 561778035 /nfs/dbraw/zinc/77/80/35/561778035.db2.gz UQMPYAUGLXZWSM-DEOSSOPVSA-N 1 1 587.633 3.096 1 5 KGBFMO CC(C)Oc1ccccc1N1CC[NH+](C[C@H](O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc([N+](=O)[O-])cc2)C3=O)CC1 ZINC000026275067 561778023 /nfs/dbraw/zinc/77/80/23/561778023.db2.gz UQMPYAUGLXZWSM-XMMPIXPASA-N 1 1 587.633 3.096 1 5 KGBFMO O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N[C@]12CCC(=O)[C@@H]3Oc4c5c(ccc4O)C[C@H]1[N@H+](CC1CC1)CC[C@]532 ZINC000026940446 561828054 /nfs/dbraw/zinc/82/80/54/561828054.db2.gz USUATCCCIDHRPH-DNIKMYEQSA-N 1 1 515.566 3.271 1 5 KGBFMO COC(=O)C1=C(C)NC(=O)N(C(=O)NCCC[NH+]2CCN(c3ccccc3[N+](=O)[O-])CC2)[C@@H]1c1ccc(F)c(F)c1 ZINC000027548271 561867336 /nfs/dbraw/zinc/86/73/36/561867336.db2.gz QORSFUXHRJFURF-XMMPIXPASA-N 1 1 572.569 3.308 1 5 KGBFMO COC(=O)C1=C(C)NC(=O)N(C(=O)NCCC[NH+]2CCN(c3ccccc3[N+](=O)[O-])CC2)[C@H]1c1ccc(F)c(F)c1 ZINC000027548275 561867311 /nfs/dbraw/zinc/86/73/11/561867311.db2.gz QORSFUXHRJFURF-DEOSSOPVSA-N 1 1 572.569 3.308 1 5 KGBFMO O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1)[C@H]1Cc2ccccc2C[NH2+]1 ZINC000027880421 561889046 /nfs/dbraw/zinc/88/90/46/561889046.db2.gz QOUBFLWPVOUBIQ-JWQCQUIFSA-N 1 1 548.043 3.339 1 5 KGBFMO O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CC[N+]([O-])(c2ccccc2)CC1)[C@@H]1Cc2ccccc2C[NH2+]1 ZINC000028361527 561916877 /nfs/dbraw/zinc/91/68/77/561916877.db2.gz HLDGGCOHIFITNC-RRPNLBNLSA-N 1 1 519.045 3.429 1 5 KGBFMO C[N@H+]1C[C@H](C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC[C@@H](C(N)=O)C2)C=C2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000028655504 561946691 /nfs/dbraw/zinc/94/66/91/561946691.db2.gz SEGYWWXDIPIQNQ-MNVUCGFOSA-N 1 1 735.817 3.264 1 5 KGBFMO C[N@H+]1C[C@H](C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC[C@H](C(N)=O)C2)C=C2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000028655509 561946696 /nfs/dbraw/zinc/94/66/96/561946696.db2.gz SEGYWWXDIPIQNQ-GCARIJOPSA-N 1 1 735.817 3.264 1 5 KGBFMO CC(C)[C@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c43)C[C@H]2[N@H+](C)C1)C(=O)N1c2ccccc2C[C@H]1C(N)=O ZINC000028655516 561946680 /nfs/dbraw/zinc/94/66/80/561946680.db2.gz OSBIAWPZBNFCQQ-ODNYIURZSA-N 1 1 703.800 3.257 1 5 KGBFMO O=[N+]([O-])c1cc2c3nc(CN4CCOCC4)nc(N4CC[NH+](CCc5ccc(F)c(F)c5)CC4)c3[nH]c2c([N+](=O)[O-])c1 ZINC000028763107 561958603 /nfs/dbraw/zinc/95/86/03/561958603.db2.gz NOYHLVPSJIKFBF-UHFFFAOYSA-N 1 1 582.568 3.403 1 5 KGBFMO O=[N+]([O-])c1ccc2[nH]c3c(nc(CN4CCOCC4)nc3N3CC[NH+](CCc4ccc(F)c(F)c4)CC3)c2c1 ZINC000028763933 561958878 /nfs/dbraw/zinc/95/88/78/561958878.db2.gz BEQXWFPRVYMACF-UHFFFAOYSA-N 1 1 537.571 3.494 1 5 KGBFMO O=C1NCc2c1c1c3cc(C[NH+]4CCOCC4)ccc3n3c1c1c2c2cc(CN4CCOCC4)ccc2n1C[C@@H](CO)C3 ZINC000028819570 561965631 /nfs/dbraw/zinc/96/56/31/561965631.db2.gz RVKDLVRXEBRJLF-HSZRJFAPSA-N 1 1 579.701 3.432 1 5 KGBFMO O=C1NCc2c1c1c3cc(CN4CCOCC4)ccc3n3c1c1c2c2cc(C[NH+]4CCOCC4)ccc2n1C[C@@H](CO)C3 ZINC000028819570 561965630 /nfs/dbraw/zinc/96/56/30/561965630.db2.gz RVKDLVRXEBRJLF-HSZRJFAPSA-N 1 1 579.701 3.432 1 5 KGBFMO O=C1NCc2c1c1c3cc(C[NH+]4CCOCC4)ccc3n3c1c1c2c2cc(CN4CCOCC4)ccc2n1C[C@H](CO)C3 ZINC000028819572 561965662 /nfs/dbraw/zinc/96/56/62/561965662.db2.gz RVKDLVRXEBRJLF-QHCPKHFHSA-N 1 1 579.701 3.432 1 5 KGBFMO O=C1NCc2c1c1c3cc(CN4CCOCC4)ccc3n3c1c1c2c2cc(C[NH+]4CCOCC4)ccc2n1C[C@H](CO)C3 ZINC000028819572 561965660 /nfs/dbraw/zinc/96/56/60/561965660.db2.gz RVKDLVRXEBRJLF-QHCPKHFHSA-N 1 1 579.701 3.432 1 5 KGBFMO O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000029413339 562022278 /nfs/dbraw/zinc/02/22/78/562022278.db2.gz XSKHBVUTYWENGE-ZVQIVUKFSA-N 1 1 517.582 3.063 1 5 KGBFMO COc1ccc2c3c1O[C@@]1(C)C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)[C@@H](C2)[N@@H+](C)CC[C@]314 ZINC000036311371 562055186 /nfs/dbraw/zinc/05/51/86/562055186.db2.gz NCKYLAKJHDNXGI-IXKJBNIFSA-N 1 1 503.555 3.184 1 5 KGBFMO O=C(/C=C/c1ccccc1[N+](=O)[O-])N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000044306823 562653838 /nfs/dbraw/zinc/65/38/38/562653838.db2.gz YFRQNHKADBUSLI-YEEFEOCISA-N 1 1 517.582 3.063 1 5 KGBFMO O=C(/C=C/c1cccc([N+](=O)[O-])c1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000044359059 562655444 /nfs/dbraw/zinc/65/54/44/562655444.db2.gz JVTNCAMTSNWREU-OKDLIUTPSA-N 1 1 517.582 3.063 1 5 KGBFMO COc1c(I)ccc(C(=O)NCCCC[N@H+]2CCc3ccc([N+](=O)[O-])cc3C2)c1O ZINC000082155763 562740595 /nfs/dbraw/zinc/74/05/95/562740595.db2.gz UGZUMEIUUYGBKW-UHFFFAOYSA-N 1 1 525.343 3.482 1 5 KGBFMO O=[N+]([O-])c1ccc([C@H]2NC(=S)N=C3C(=Cc4cccc([N+](=O)[O-])c4)C[N@H+](CCN4CCOCC4)CC32)cc1 ZINC000096282910 562794708 /nfs/dbraw/zinc/79/47/08/562794708.db2.gz IMROSJFJTFKOFI-FTAOIEMSSA-N 1 1 536.614 3.007 1 5 KGBFMO O=[N+]([O-])c1ccc([C@H]2NC(=S)N=C3C(=Cc4cccc([N+](=O)[O-])c4)C[N@@H+](CCN4CCOCC4)CC32)cc1 ZINC000096282910 562794707 /nfs/dbraw/zinc/79/47/07/562794707.db2.gz IMROSJFJTFKOFI-FTAOIEMSSA-N 1 1 536.614 3.007 1 5 KGBFMO O=[N+]([O-])c1ccc([C@@H]2NC(=S)N=C3C(=Cc4cccc([N+](=O)[O-])c4)C[N@H+](CCN4CCOCC4)CC32)cc1 ZINC000096282911 562794692 /nfs/dbraw/zinc/79/46/92/562794692.db2.gz IMROSJFJTFKOFI-VEWQMQJVSA-N 1 1 536.614 3.007 1 5 KGBFMO O=[N+]([O-])c1ccc([C@@H]2NC(=S)N=C3C(=Cc4cccc([N+](=O)[O-])c4)C[N@@H+](CCN4CCOCC4)CC32)cc1 ZINC000096282911 562794691 /nfs/dbraw/zinc/79/46/91/562794691.db2.gz IMROSJFJTFKOFI-VEWQMQJVSA-N 1 1 536.614 3.007 1 5 KGBFMO O=C1[C@H]2[C@@H]3CCCN3[C@@H](c3cc(-c4ccc(Cl)s4)on3)[C@H]2C(=O)N1CCC[N+]1(CCO)CCCC1 ZINC000098209622 717141914 /nfs/dbraw/zinc/14/19/14/717141914.db2.gz NGWQPUFWVMNLQW-ZMVGRULKSA-N 1 1 520.075 3.170 1 5 in-vitro KGBFMO Cc1cccc2cc3cccc(C(=O)NCCC[N@H+](C)CCCNc4n[n+]([O-])c5ccccc5[n+]4[O-])c3nc12 ZINC000101321347 562810307 /nfs/dbraw/zinc/81/03/07/562810307.db2.gz PQWKHZISVDBPMM-UHFFFAOYSA-N 1 1 525.613 3.065 1 5 KGBFMO O=[N+]([O-])c1ccccc1-c1nnc(SCCC[NH+]2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)o1 ZINC000103237384 562819007 /nfs/dbraw/zinc/81/90/07/562819007.db2.gz SAHZJXVJHURJMC-AREMUKBSSA-N 1 1 586.625 3.202 1 5 KGBFMO O=[N+]([O-])c1ccccc1-c1nnc(SCCC[NH+]2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)o1 ZINC000103237386 562818960 /nfs/dbraw/zinc/81/89/60/562818960.db2.gz SAHZJXVJHURJMC-SANMLTNESA-N 1 1 586.625 3.202 1 5 KGBFMO O=[N+]([O-])c1ccc(-c2nnc(SCCC[NH+]3CCN(C[C@@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)o2)cc1 ZINC000103237389 562819069 /nfs/dbraw/zinc/81/90/69/562819069.db2.gz COWYKEHFRLCLNA-AREMUKBSSA-N 1 1 586.625 3.202 1 5 KGBFMO O=[N+]([O-])c1ccc(-c2nnc(SCCC[NH+]3CCN(C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)o2)cc1 ZINC000103237392 562819015 /nfs/dbraw/zinc/81/90/15/562819015.db2.gz COWYKEHFRLCLNA-SANMLTNESA-N 1 1 586.625 3.202 1 5 KGBFMO O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5)c1cc2ccc([N+](=O)[O-])cc2cn1 ZINC000299870065 562895427 /nfs/dbraw/zinc/89/54/27/562895427.db2.gz VUELFNPAXFTJBB-YSAQZOOCSA-N 1 1 542.592 3.211 1 5 KGBFMO O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5)c1cc2cc([N+](=O)[O-])ccc2cn1 ZINC000299870973 562895601 /nfs/dbraw/zinc/89/56/01/562895601.db2.gz XIIVDDDMNYXPRO-YSAQZOOCSA-N 1 1 542.592 3.211 1 5 KGBFMO O=C(NCc1ccc2c(c1)OCO2)[C@]12C[N@@H+](Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 ZINC000013478401 561714813 /nfs/dbraw/zinc/71/48/13/561714813.db2.gz YIOGSGKJDQQJDL-AMGIVPHBSA-N 1 1 500.511 3.245 3 5 KGBFMO O=C(NCc1ccc2c(c1)OCO2)[C@@]12C[N@@H+](Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 ZINC000059796512 562702346 /nfs/dbraw/zinc/70/23/46/562702346.db2.gz YIOGSGKJDQQJDL-AJTFRIOCSA-N 1 1 500.511 3.245 3 5 KGBFMO O=C(NCc1ccc2c(c1)OCO2)[C@@]12C[N@@H+](Cc3ccccc3)C[C@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 ZINC000059796513 562702374 /nfs/dbraw/zinc/70/23/74/562702374.db2.gz YIOGSGKJDQQJDL-WXVAWEFUSA-N 1 1 500.511 3.245 3 5 KGBFMO O=C(NCc1ccc2c(c1)OCO2)[C@]12C[N@@H+](Cc3ccccc3)C[C@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 ZINC000103765509 562825057 /nfs/dbraw/zinc/82/50/57/562825057.db2.gz YIOGSGKJDQQJDL-CUNXSJBXSA-N 1 1 500.511 3.245 3 5 KGBFMO