smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1cccc2n1C[C@H]1C[C@@H]2C[N@H+](Cc2c(O)ccc3cc(-c4nc5ccccc5s4)c(=O)oc32)C1 ZINC000011867626 555844872 /nfs/dbraw/zinc/84/48/72/555844872.db2.gz FFGRSZWHMCBZIX-FUHWJXTLSA-N 1 2 497.576 4.556 40 10 JJCBLO O=c1cccc2n1C[C@H]1C[C@@H]2C[N@@H+](Cc2c(O)ccc3cc(-c4nc5ccccc5s4)c(=O)oc32)C1 ZINC000011867626 555844875 /nfs/dbraw/zinc/84/48/75/555844875.db2.gz FFGRSZWHMCBZIX-FUHWJXTLSA-N 1 2 497.576 4.556 40 10 JJCBLO Cc1ccc(-c2csc(NS(=O)(=O)c3ccc(NC(=O)C[NH+]4CCCCCC4)cc3)n2)cc1 ZINC000016806092 556162033 /nfs/dbraw/zinc/16/20/33/556162033.db2.gz MRIQJQWSTKCVPZ-UHFFFAOYSA-N 1 2 484.647 4.734 40 10 JJCBLO C[C@@H]1C(=O)[C@@H](C)[C@@H](c2c(O)cccc2Br)[NH2+][C@@H]1c1c(O)cccc1Br ZINC000033909267 569637351 /nfs/dbraw/zinc/63/73/51/569637351.db2.gz XEGCGRZCWIFNHZ-IDFFQHIHSA-N 1 2 469.173 4.850 40 10 JJCBLO Cc1ccc(SCC2=NN(c3nc4ccccc4s3)C(=O)C2=CNCCc2c[nH]c[nH+]2)cc1 ZINC000101771914 569805010 /nfs/dbraw/zinc/80/50/10/569805010.db2.gz QTBRYJPNTSDJFD-CPNJWEJPSA-N 1 2 474.615 4.539 40 10 JJCBLO Cc1ccc(SCC2=NN(c3nc4ccccc4s3)C(=O)C2=CNCCc2c[nH+]c[nH]2)cc1 ZINC000101771914 569805012 /nfs/dbraw/zinc/80/50/12/569805012.db2.gz QTBRYJPNTSDJFD-CPNJWEJPSA-N 1 2 474.615 4.539 40 10 JJCBLO COc1ccc(N2CC[NH+]([C@H](c3ccc(Cl)cc3)[C@@H](O)C(=O)c3c[nH]c4ccccc43)CC2)cc1 ZINC000015017455 555858283 /nfs/dbraw/zinc/85/82/83/555858283.db2.gz HHFJQLQARYXSPS-IXCJQBJRSA-N 1 2 490.003 4.937 40 10 JJCBLO Cc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000408885234 570064192 /nfs/dbraw/zinc/06/41/92/570064192.db2.gz YBMRNGPQXJVBDF-UCQKPKSFSA-N 1 2 492.576 4.974 40 10 JJCBLO Cc1cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000059135869 195390776 /nfs/dbraw/zinc/39/07/76/195390776.db2.gz QINFMDGTJAUGEN-XSFVSMFZSA-N 1 2 462.550 4.971 40 10 JJCBLO COCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(-c2ccc([NH+](C)C)cc2)c1C ZINC000223056957 569898061 /nfs/dbraw/zinc/89/80/61/569898061.db2.gz SATVMWDXNXCMEA-JWQCQUIFSA-N 1 2 463.651 4.564 40 10 JJCBLO Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000223311822 569907018 /nfs/dbraw/zinc/90/70/18/569907018.db2.gz IHQQPKCOELIZOO-DFCKQENNSA-N 1 2 475.662 4.707 40 10 JJCBLO C[NH+](C)c1ccc(-n2cccc2/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)cc1 ZINC000408949679 570083895 /nfs/dbraw/zinc/08/38/95/570083895.db2.gz BSZUBGZBWDOAFX-GHRIWEEISA-N 1 2 469.328 4.517 40 10 JJCBLO C[NH+](C)c1ccc(-n2cccc2/C=C2\C(=O)NC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1 ZINC000408953880 570084622 /nfs/dbraw/zinc/08/46/22/570084622.db2.gz QKQSPNMDRXTLMD-LDADJPATSA-N 1 2 485.396 4.681 40 10 JJCBLO Cc1cc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000409247038 570184698 /nfs/dbraw/zinc/18/46/98/570184698.db2.gz FZSAAATUMZZKFB-KGENOOAVSA-N 1 2 476.964 4.788 40 10 JJCBLO CC[NH+](CC)c1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)c2C)cc1 ZINC000408789872 570043848 /nfs/dbraw/zinc/04/38/48/570043848.db2.gz OEQVBLFFPHBHFJ-KOEQRZSOSA-N 1 2 470.573 4.915 40 10 JJCBLO Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(F)c(Cl)c3)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000408965542 570087347 /nfs/dbraw/zinc/08/73/47/570087347.db2.gz INMFBKISTWLOMA-UDWIEESQSA-N 1 2 496.995 4.784 40 10 JJCBLO COc1ccc(N2CC[NH+]([C@H](c3ccc(Cl)cc3)[C@H](O)C(=O)c3c[nH]c4ccccc43)CC2)cc1 ZINC000015017457 555858291 /nfs/dbraw/zinc/85/82/91/555858291.db2.gz HHFJQLQARYXSPS-IAPPQJPRSA-N 1 2 490.003 4.937 40 10 JJCBLO C[C@@H]1C(=O)[C@@H](C)[C@@H](c2c(O)cccc2Br)[NH2+][C@H]1c1c(O)cccc1Br ZINC000033909265 569637377 /nfs/dbraw/zinc/63/73/77/569637377.db2.gz XEGCGRZCWIFNHZ-LXQUVBGXSA-N 1 2 469.173 4.850 40 10 JJCBLO COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(C)n(-c4ccc([NH+](C)C)cc4)c3C)C2=O)o1 ZINC000108183480 569858984 /nfs/dbraw/zinc/85/89/84/569858984.db2.gz LUWOFGYJZMVSPI-LPYMAVHISA-N 1 2 479.558 4.776 40 10 JJCBLO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000223311856 569907022 /nfs/dbraw/zinc/90/70/22/569907022.db2.gz IHQQPKCOELIZOO-UCGXPXSYSA-N 1 2 475.662 4.707 40 10 JJCBLO Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000408740061 570031795 /nfs/dbraw/zinc/03/17/95/570031795.db2.gz ICOIIWLKVONVPM-HYARGMPZSA-N 1 2 479.005 4.645 40 10 JJCBLO Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000408983723 570091465 /nfs/dbraw/zinc/09/14/65/570091465.db2.gz HHXMQKIRPXGKRJ-XKZIYDEJSA-N 1 2 476.964 4.788 40 10 JJCBLO Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000409236464 570180029 /nfs/dbraw/zinc/18/00/29/570180029.db2.gz GRHDMYFCBZLEFP-XSFVSMFZSA-N 1 2 479.005 4.645 40 10 JJCBLO COc1ccc(N2CC[NH+]([C@@H](c3ccc(Cl)cc3)[C@@H](O)C(=O)c3c[nH]c4ccccc43)CC2)cc1 ZINC000015017458 555858327 /nfs/dbraw/zinc/85/83/27/555858327.db2.gz HHFJQLQARYXSPS-XTEPFMGCSA-N 1 2 490.003 4.937 40 10 JJCBLO CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(N(C)C)cc1 ZINC000261362140 570167590 /nfs/dbraw/zinc/16/75/90/570167590.db2.gz CGVKEOIMSPBQMJ-VWLOTQADSA-O 1 2 478.642 4.789 40 10 JJCBLO CCCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(N(C)C)cc1 ZINC000261362137 570167592 /nfs/dbraw/zinc/16/75/92/570167592.db2.gz CGVKEOIMSPBQMJ-RUZDIDTESA-O 1 2 478.642 4.789 40 10 JJCBLO COCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(-c2ccc([NH+](C)C)cc2)c1C ZINC000223056769 569897997 /nfs/dbraw/zinc/89/79/97/569897997.db2.gz SATVMWDXNXCMEA-DQEYMECFSA-N 1 2 463.651 4.564 40 10 JJCBLO Cc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3C)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000409108903 570131389 /nfs/dbraw/zinc/13/13/89/570131389.db2.gz WWKVETXNNPJNBE-KGENOOAVSA-N 1 2 493.032 4.953 40 10 JJCBLO Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000260916280 570163881 /nfs/dbraw/zinc/16/38/81/570163881.db2.gz IHQQPKCOELIZOO-ZSQFBXSQSA-N 1 2 475.662 4.707 40 10 JJCBLO Cc1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)ccc3C)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000409244040 570183360 /nfs/dbraw/zinc/18/33/60/570183360.db2.gz WQDAWFQWZLGNJY-HZHRSRAPSA-N 1 2 472.614 4.608 40 10 JJCBLO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc([N+](=O)[O-])cc2[nH+]c2c(C)cccc12 ZINC000005008926 554485452 /nfs/dbraw/zinc/48/54/52/554485452.db2.gz JXHWUWXVCXQWKK-UHFFFAOYSA-N 1 2 452.492 4.728 40 10 JJCBLO COCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(-c2ccc([NH+](C)C)cc2)c1C ZINC000223056841 569898033 /nfs/dbraw/zinc/89/80/33/569898033.db2.gz SATVMWDXNXCMEA-RPBOFIJWSA-N 1 2 463.651 4.564 40 10 JJCBLO Cc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000409229393 570177116 /nfs/dbraw/zinc/17/71/16/570177116.db2.gz OLLWQTGFLMLEOT-YDZHTSKRSA-N 1 2 492.576 4.974 40 10 JJCBLO COc1cccc(CN2CCC[N@@H+](Cc3cccc(OC)c3O)C2c2ccc(N(C)C)cc2)c1O ZINC000019325058 556341359 /nfs/dbraw/zinc/34/13/59/556341359.db2.gz CHQKSQWRCAPRJA-UHFFFAOYSA-N 1 2 477.605 4.588 40 10 JJCBLO COc1cccc(CN2CCC[N@H+](Cc3cccc(OC)c3O)C2c2ccc(N(C)C)cc2)c1O ZINC000019325058 556341361 /nfs/dbraw/zinc/34/13/61/556341361.db2.gz CHQKSQWRCAPRJA-UHFFFAOYSA-N 1 2 477.605 4.588 40 10 JJCBLO COCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(-c2ccc([NH+](C)C)cc2)c1C ZINC000223056908 569898051 /nfs/dbraw/zinc/89/80/51/569898051.db2.gz SATVMWDXNXCMEA-LOSJGSFVSA-N 1 2 463.651 4.564 40 10 JJCBLO Cc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000408739428 570031482 /nfs/dbraw/zinc/03/14/82/570031482.db2.gz BVAKDXSLTBUHQF-LPYMAVHISA-N 1 2 479.005 4.645 40 10 JJCBLO C[NH+](C)c1ccc(-n2cccc2/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1 ZINC000408952575 570084321 /nfs/dbraw/zinc/08/43/21/570084321.db2.gz LWCVONTTWJRHRO-GHRIWEEISA-N 1 2 485.396 4.681 40 10 JJCBLO CCN1C(=O)/C(=C\c2cccn2-c2ccc([NH+](C)C)cc2)C(=O)N(c2ccc(Cl)cc2)C1=S ZINC000409010438 570099276 /nfs/dbraw/zinc/09/92/76/570099276.db2.gz KMDGMRNKFIJNEC-CJLVFECKSA-N 1 2 479.005 4.760 40 10 JJCBLO Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3C)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000409124680 570137382 /nfs/dbraw/zinc/13/73/82/570137382.db2.gz CASZBSIDOLJJIG-HZHRSRAPSA-N 1 2 472.614 4.608 40 10 JJCBLO Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000223311899 569907016 /nfs/dbraw/zinc/90/70/16/569907016.db2.gz IHQQPKCOELIZOO-HRNNMHKYSA-N 1 2 475.662 4.707 40 10 JJCBLO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000223311774 569907004 /nfs/dbraw/zinc/90/70/04/569907004.db2.gz IHQQPKCOELIZOO-HDYLNDSGSA-N 1 2 475.662 4.707 40 10 JJCBLO CN(C)c1ccc(CN2Cc3[nH]c[nH+]c3C[C@H]2c2nc(-c3ccc4ccccc4c3)no2)cc1 ZINC000015675654 555934263 /nfs/dbraw/zinc/93/42/63/555934263.db2.gz GKZAEQBRIKWDCR-VWLOTQADSA-N 1 2 450.546 4.979 40 10 biogenic,in-vitro JJCBLO COc1ccc(CN2CCC[N@H+](Cc3ccc(OC)c(OC)c3)C2c2ccccc2O)cc1OC ZINC000019325983 556341610 /nfs/dbraw/zinc/34/16/10/556341610.db2.gz QMSQMZBUJZMJQD-UHFFFAOYSA-N 1 2 478.589 4.833 40 10 JJCBLO COc1ccc(CN2CCC[N@@H+](Cc3ccc(OC)c(OC)c3)C2c2ccccc2O)cc1OC ZINC000019325983 556341614 /nfs/dbraw/zinc/34/16/14/556341614.db2.gz QMSQMZBUJZMJQD-UHFFFAOYSA-N 1 2 478.589 4.833 40 10 JJCBLO COc1ccc(N2CC[NH+]([C@@H](c3ccc(Cl)cc3)[C@H](O)C(=O)c3c[nH]c4ccccc43)CC2)cc1 ZINC000101016771 569779550 /nfs/dbraw/zinc/77/95/50/569779550.db2.gz HHFJQLQARYXSPS-XCZPVHLTSA-N 1 2 490.003 4.937 40 10 JJCBLO C[NH+](C)c1ccc(-n2cccc2/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1 ZINC000408856155 570056539 /nfs/dbraw/zinc/05/65/39/570056539.db2.gz IRPGTGRFNGHLOV-LDADJPATSA-N 1 2 469.328 4.517 40 10 JJCBLO Cc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3C)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000409148210 570148057 /nfs/dbraw/zinc/14/80/57/570148057.db2.gz PABXCEQEHYGCCE-HZHRSRAPSA-N 1 2 472.614 4.608 40 10 JJCBLO O=C1N=C(N2CC[NH+](Cc3ccccc3)CC2)S/C1=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000013370387 555391632 /nfs/dbraw/zinc/39/16/32/555391632.db2.gz XJBGCHNSONJBGB-XQNSMLJCSA-N 1 2 474.542 4.643 40 10 JJCBLO CC(NCCSCc1[nH]c[nH+]c1C)=C1C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1 ZINC000020288214 555757008 /nfs/dbraw/zinc/75/70/08/555757008.db2.gz COTNXVCZUAXPDP-XLNRJJMWSA-N 1 2 488.642 4.876 40 10 JJCBLO CCCC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)NCCSCc1[nH]c[nH+]c1C ZINC000012651851 195076413 /nfs/dbraw/zinc/07/64/13/195076413.db2.gz UWKKNWPKLKMVTQ-HMMYKYKNSA-N 1 2 454.625 4.628 40 10 JJCBLO Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000260916277 570163847 /nfs/dbraw/zinc/16/38/47/570163847.db2.gz IHQQPKCOELIZOO-DNRSQYFGSA-N 1 2 475.662 4.707 40 10 JJCBLO Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(Cl)c3)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000409235716 570179655 /nfs/dbraw/zinc/17/96/55/570179655.db2.gz PZODTBSSRNNKPI-LPYMAVHISA-N 1 2 493.032 4.953 40 10 JJCBLO