smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(/C=C2\SC(=S)N(c3ccccc3[O-])C2=O)c(OC)c1 ZINC000005371034 204205944 /nfs/dbraw/zinc/20/59/44/204205944.db2.gz OIJAETSCANSKJC-SXGWCWSVSA-N -1 3 373.455 3.815 40 10 FHCBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2ccc(-c3ccc(F)c(Cl)c3)o2)S1 ZINC000408605290 570577617 /nfs/dbraw/zinc/57/76/17/570577617.db2.gz YHCZXAUYTMVDTD-VGOFMYFVSA-N -1 3 364.785 3.846 40 10 FHCBHM COc1ccc(N=C(C)c2c(C)[n-]n(-c3ccc([N+](=O)[O-])cc3)c2=O)cc1 ZINC000112117227 570810811 /nfs/dbraw/zinc/81/08/11/570810811.db2.gz GHBVANOOERAIEO-PDGQHHTCSA-N -1 3 366.377 3.712 40 10 FHCBHM COc1cc(C=C2SC(Nc3ccc(F)cc3)=NC2=O)cc(OC)c1[O-] ZINC000214590447 571310140 /nfs/dbraw/zinc/31/01/40/571310140.db2.gz PRHWAVSWBJAOQI-OQLLNIDSSA-N -1 3 374.393 3.631 40 10 FHCBHM CCCOc1c(Cl)cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc1Cl ZINC000409085272 570720346 /nfs/dbraw/zinc/72/03/46/570720346.db2.gz WWTRQAWZPXFKLD-KPKJPENVSA-N -1 3 373.261 3.889 40 10 FHCBHM COc1ccc([N-]S(=O)(=O)c2ccc(-n3c(C)ccc3C)cc2)cc1 ZINC000058850518 571086019 /nfs/dbraw/zinc/08/60/19/571086019.db2.gz INHTWRXFUDEZFK-UHFFFAOYSA-N -1 3 356.447 3.904 40 10 FHCBHM CCCC(=O)N[C@@H](c1ccccc1OC)c1ccc2cccnc2c1[O-] ZINC000003894226 206165785 /nfs/dbraw/zinc/16/57/85/206165785.db2.gz UQCPLKYCEZJXES-FQEVSTJZSA-N -1 3 350.418 3.955 40 10 FHCBHM Cc1ccc(OC(=O)c2ccc3c(c2[O-])C(=O)c2ccccc2C3=O)cc1 ZINC000004891442 206184564 /nfs/dbraw/zinc/18/45/64/206184564.db2.gz ATDLZCXEHJGEAW-UHFFFAOYSA-N -1 3 358.349 3.695 40 10 FHCBHM COC(=O)Cc1[n-]n(-c2ccccc2)c(=O)c1C(C)=Nc1ccc(C)cc1 ZINC000101624336 206228516 /nfs/dbraw/zinc/22/85/16/206228516.db2.gz ZVBBMFLRJMWYCZ-HKWRFOASSA-N -1 3 363.417 3.647 40 10 FHCBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OCc3cccc(F)c3)cc2)S1 ZINC000409026581 570714811 /nfs/dbraw/zinc/71/48/11/570714811.db2.gz SPSHZBSITAUSHE-YVLHZVERSA-N -1 3 370.405 3.511 40 10 FHCBHM O=c1cc([C@@H]2CCC[N@@H+](Cc3ccccc3[O-])C2)nc(-c2cccs2)[n-]1 ZINC000019349001 570886987 /nfs/dbraw/zinc/88/69/87/570886987.db2.gz IWQONFRISGHBRQ-CQSZACIVSA-N -1 3 367.474 3.584 40 10 FHCBHM O=c1cc([C@@H]2CCC[N@H+](Cc3ccccc3[O-])C2)nc(-c2cccs2)[n-]1 ZINC000019349001 570886989 /nfs/dbraw/zinc/88/69/89/570886989.db2.gz IWQONFRISGHBRQ-CQSZACIVSA-N -1 3 367.474 3.584 40 10 FHCBHM O=C1/C(=C/c2ccccc2[O-])SC(=S)N1c1ccc([N+](=O)[O-])cc1 ZINC000059459818 571089650 /nfs/dbraw/zinc/08/96/50/571089650.db2.gz CDJMAVKYEGFQRY-ZROIWOOFSA-N -1 3 358.400 3.706 40 10 FHCBHM [O-]c1ccccc1CN1CCOC[C@H]1c1nc(-c2ccc(F)cc2F)c[nH]1 ZINC000072322020 205030708 /nfs/dbraw/zinc/03/07/08/205030708.db2.gz IEGRVGOWNHVUKZ-SFHVURJKSA-N -1 3 371.387 3.634 40 10 biogenic,in-vitro FHCBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2ccc(OCc3ccc(C)cc3)cc2)S1 ZINC000002812909 204061440 /nfs/dbraw/zinc/06/14/40/204061440.db2.gz GIBGVHOYXBAYPK-WOJGMQOQSA-N -1 3 366.442 3.680 40 10 FHCBHM CCCC(=O)N[C@H](c1ccc([N+](=O)[O-])cc1)c1ccc2cccnc2c1[O-] ZINC000005792113 204226328 /nfs/dbraw/zinc/22/63/28/204226328.db2.gz QEQSPOMSOQXTFX-GOSISDBHSA-N -1 3 365.389 3.854 40 10 FHCBHM COc1cc(/C=C2/SC(=S)N(CC(C)C)C2=O)cc(Cl)c1[O-] ZINC000033306148 571151392 /nfs/dbraw/zinc/15/13/92/571151392.db2.gz BOYDPHFTSCSJLS-WUXMJOGZSA-N -1 3 357.884 3.911 40 10 FHCBHM [O-]c1ccc(Br)cc1[C@@H]1CC(c2ccccc2)=Nc2ncnn21 ZINC000101060318 209220577 /nfs/dbraw/zinc/22/05/77/209220577.db2.gz NNKGLQIZPLMBGA-HNNXBMFYSA-N -1 3 369.222 3.802 40 10 FHCBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccccc2OCc2ccc(F)cc2)S1 ZINC000409025211 570714386 /nfs/dbraw/zinc/71/43/86/570714386.db2.gz NRTIKVKAWAFBOP-YVLHZVERSA-N -1 3 370.405 3.511 40 10 FHCBHM CCCC(=O)N[C@@H](c1ccc(OC)cc1)c1ccc2cccnc2c1[O-] ZINC000000855579 571275386 /nfs/dbraw/zinc/27/53/86/571275386.db2.gz WNXRKLHAOWNKAF-IBGZPJMESA-N -1 3 350.418 3.955 40 10 FHCBHM CC(=O)Nc1ccc(Nc2ccc([O-])c3c2C(=O)c2ccccc2C3=O)cc1 ZINC000005138006 207083471 /nfs/dbraw/zinc/08/34/71/207083471.db2.gz DAPGHBPTUCXSRG-UHFFFAOYSA-N -1 3 372.380 3.870 40 10 FHCBHM Cc1c(C)c([N-]S(=O)(=O)c2ccc(Br)cc2)ccc1O ZINC000003074661 570551118 /nfs/dbraw/zinc/55/11/18/570551118.db2.gz ORPFECJQGXOUMS-UHFFFAOYSA-N -1 3 356.241 3.572 40 10 FHCBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2cccc(OCc3cccc(F)c3)c2)S1 ZINC000409025013 263517998 /nfs/dbraw/zinc/51/79/98/263517998.db2.gz KCTCXWLAACWXOC-YVLHZVERSA-N -1 3 370.405 3.511 40 10 FHCBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2c(OC(C)C)ccc3ccccc32)S1 ZINC000408532125 570514179 /nfs/dbraw/zinc/51/41/79/570514179.db2.gz SKEIPCWXFWZDFW-YVLHZVERSA-N -1 3 354.431 3.733 40 10 FHCBHM CCCC(=O)N[C@H](c1ccc(OC)cc1)c1ccc2cccnc2c1[O-] ZINC000003894229 571352937 /nfs/dbraw/zinc/35/29/37/571352937.db2.gz WNXRKLHAOWNKAF-LJQANCHMSA-N -1 3 350.418 3.955 40 10 FHCBHM [O-]c1ccc(Br)cc1[C@H]1CC(c2ccccc2)=Nc2ncnn21 ZINC000101060317 209220559 /nfs/dbraw/zinc/22/05/59/209220559.db2.gz NNKGLQIZPLMBGA-OAHLLOKOSA-N -1 3 369.222 3.802 40 10 FHCBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2ccccc2OCc2cccc(F)c2)S1 ZINC000004471024 570794341 /nfs/dbraw/zinc/79/43/41/570794341.db2.gz TTWJUASOWFXVNN-LICLKQGHSA-N -1 3 370.405 3.511 40 10 FHCBHM O=c1oc2ccccc2n1[C@@H]1CCCN(Cc2cc(Cl)ccc2[O-])C1 ZINC000012119196 207339070 /nfs/dbraw/zinc/33/90/70/207339070.db2.gz MBGNLSLTVXEMKP-OAHLLOKOSA-N -1 3 358.825 3.791 40 10 FHCBHM Cc1[n-]n(-c2nc(C)cc(C)n2)c(=O)c1C=Nc1ccc(C)c(Cl)c1 ZINC000017073546 570869353 /nfs/dbraw/zinc/86/93/53/570869353.db2.gz RPZHYXUJXQZHPE-DHDCSXOGSA-N -1 3 355.829 3.774 40 10 FHCBHM O=c1cc([C@H]2CCC[N@@H+](Cc3ccccc3[O-])C2)nc(-c2cccs2)[n-]1 ZINC000019349003 570886784 /nfs/dbraw/zinc/88/67/84/570886784.db2.gz IWQONFRISGHBRQ-AWEZNQCLSA-N -1 3 367.474 3.584 40 10 FHCBHM O=c1cc([C@H]2CCC[N@H+](Cc3ccccc3[O-])C2)nc(-c2cccs2)[n-]1 ZINC000019349003 570886788 /nfs/dbraw/zinc/88/67/88/570886788.db2.gz IWQONFRISGHBRQ-AWEZNQCLSA-N -1 3 367.474 3.584 40 10 FHCBHM O=C1/C(=C\c2cccc([N+](=O)[O-])c2)SC(=S)N1c1cccc([O-])c1 ZINC000001297963 209388527 /nfs/dbraw/zinc/38/85/27/209388527.db2.gz NQTYPFHQRJYVFH-RIYZIHGNSA-N -1 3 358.400 3.706 40 10 FHCBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2ccccc2OCc2ccccc2F)S1 ZINC000004471026 570794210 /nfs/dbraw/zinc/79/42/10/570794210.db2.gz SRXOYZWOJDWGFR-LICLKQGHSA-N -1 3 370.405 3.511 40 10 FHCBHM O=C(COC(=O)c1cc(O)c([O-])c(O)c1)c1ccc(-c2ccccc2)cc1 ZINC000001599485 210362030 /nfs/dbraw/zinc/36/20/30/210362030.db2.gz ZAOXERVEFZACND-UHFFFAOYSA-N -1 3 364.353 3.510 40 10 FHCBHM COc1cc(C)c(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1C(C)C ZINC000225204668 571021552 /nfs/dbraw/zinc/02/15/52/571021552.db2.gz BGSUCYNCWAMCCG-UHFFFAOYSA-N -1 3 363.435 3.657 40 10 FHCBHM COc1ccc(OC)c(CN(Cc2ccccc2[O-])C[C@@H]2CCCO2)c1 ZINC000013994855 220101791 /nfs/dbraw/zinc/10/17/91/220101791.db2.gz JWPFBYFQYATONK-IBGZPJMESA-N -1 3 357.450 3.591 40 10 FHCBHM O=C1c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)[n-]c3c2C(=O)[C@H]2C=CCC=C12 ZINC000219034910 568263065 /nfs/dbraw/zinc/26/30/65/568263065.db2.gz FUWHSUBEUWFXTG-KGLIPLIRSA-N -1 3 371.352 3.876 40 10 FHCBHM O=C(Nc1ccc([O-])c2c1C(=O)c1ccccc1C2=O)Oc1ccccc1 ZINC000004792019 570606557 /nfs/dbraw/zinc/60/65/57/570606557.db2.gz SBRVAJYGPXKZGQ-UHFFFAOYSA-N -1 3 359.337 3.779 40 10 FHCBHM CCCC(=O)N[C@@H](c1ccc([N+](=O)[O-])cc1)c1ccc2cccnc2c1[O-] ZINC000005792112 570636080 /nfs/dbraw/zinc/63/60/80/570636080.db2.gz QEQSPOMSOQXTFX-SFHVURJKSA-N -1 3 365.389 3.854 40 10 FHCBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2cccc(OCc3ccccc3F)c2)S1 ZINC000409024542 570714332 /nfs/dbraw/zinc/71/43/32/570714332.db2.gz DGJGNNIIIVCETJ-YVLHZVERSA-N -1 3 370.405 3.511 40 10 FHCBHM COc1ccc(OC)c(CN(Cc2ccccc2[O-])C[C@H]2CCCO2)c1 ZINC000013994858 220101866 /nfs/dbraw/zinc/10/18/66/220101866.db2.gz JWPFBYFQYATONK-LJQANCHMSA-N -1 3 357.450 3.591 40 10 FHCBHM CC(=Nc1ccc(F)cc1)c1c(C)[n-]n(-c2ccc([N+](=O)[O-])cc2)c1=O ZINC000112114867 570810491 /nfs/dbraw/zinc/81/04/91/570810491.db2.gz HZIMUGLARBCMTF-BOPFTXTBSA-N -1 3 354.341 3.843 40 10 FHCBHM CCCC(=O)N[C@H](c1ccccc1OC)c1ccc2cccnc2c1[O-] ZINC000000855578 219331810 /nfs/dbraw/zinc/33/18/10/219331810.db2.gz UQCPLKYCEZJXES-HXUWFJFHSA-N -1 3 350.418 3.955 40 10 FHCBHM O=C1c2nc([N-]c3ccc([N+](=O)[O-])cc3)sc2C(=O)c2ccccc21 ZINC000005593836 570631612 /nfs/dbraw/zinc/63/16/12/570631612.db2.gz RBLIDVKXHWJBGL-UHFFFAOYSA-N -1 3 351.343 3.570 40 10 FHCBHM O=C1c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)[n-]c3c2C(=O)[C@H]2C=CCC=C12 ZINC000219034773 571310128 /nfs/dbraw/zinc/31/01/28/571310128.db2.gz FUWHSUBEUWFXTG-KBPBESRZSA-N -1 3 371.352 3.876 40 10 FHCBHM CC1=NN(c2ccccc2)C(=O)/C1=C/c1cc(Br)ccc1[O-] ZINC000101057253 570764241 /nfs/dbraw/zinc/76/42/41/570764241.db2.gz XVJNEJUCZZDGBD-XNTDXEJSSA-N -1 3 357.207 3.961 40 10 FHCBHM O=[N+]([O-])c1ccccc1[C@@H](c1ccc2ccccc2c1[O-])N1CCOCC1 ZINC000031638199 571054985 /nfs/dbraw/zinc/05/49/85/571054985.db2.gz DWKPLCIMDLWBSB-FQEVSTJZSA-N -1 3 364.401 3.875 40 10 FHCBHM COC(=O)C=c1[n-]n(-c2ccccc2)c(=O)c1=C(C)NC1CCCCCC1 ZINC000017075744 263372344 /nfs/dbraw/zinc/37/23/44/263372344.db2.gz JKFYLEKMHOBDBC-HKWRFOASSA-N -1 3 369.465 3.539 40 10 FHCBHM COC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1c([O-])ccc2ccccc21 ZINC000408893310 570696246 /nfs/dbraw/zinc/69/62/46/570696246.db2.gz LZDCFAXVERTAKE-WQRHYEAKSA-N -1 3 365.429 3.874 40 10 FHCBHM CCCOc1ccc2ccccc2c1/C=C1\SC([N-]C(C)=O)=NC1=O ZINC000409025661 570714369 /nfs/dbraw/zinc/71/43/69/570714369.db2.gz XOUUJVVPHRUFGJ-BOPFTXTBSA-N -1 3 354.431 3.735 40 10 FHCBHM O=C1N[C@H](c2ccccc2[O-])Nc2c1sc(=S)n2-c1ccccc1 ZINC000408735972 570686120 /nfs/dbraw/zinc/68/61/20/570686120.db2.gz ZAQLHDUQKNLCKY-CQSZACIVSA-N -1 3 355.444 3.828 40 10 FHCBHM CC(C)N1C(=O)/C(=C/c2cc(Br)ccc2[O-])SC1=S ZINC000033809101 571151556 /nfs/dbraw/zinc/15/15/56/571151556.db2.gz DZEVTAUBNBCSSC-WDZFZDKYSA-N -1 3 358.282 3.764 40 10 FHCBHM O=C1N[C@@H](c2ccccc2[O-])Nc2c1sc(=S)n2-c1ccccc1 ZINC000408735971 263493292 /nfs/dbraw/zinc/49/32/92/263493292.db2.gz ZAQLHDUQKNLCKY-AWEZNQCLSA-N -1 3 355.444 3.828 40 10 FHCBHM COc1ccc(N=C(C)c2c(C)[n-]n(-c3ccc(OC)cc3)c2=O)cc1 ZINC000112114533 570810495 /nfs/dbraw/zinc/81/04/95/570810495.db2.gz XYORYDYMMGKTPD-UYRXBGFRSA-N -1 3 351.406 3.812 40 10 FHCBHM CCCOc1c(Cl)cc(Cl)cc1/C=C1/SC([N-]C(C)=O)=NC1=O ZINC000409086421 263523776 /nfs/dbraw/zinc/52/37/76/263523776.db2.gz ZNNBXNVVLHMLBB-WUXMJOGZSA-N -1 3 373.261 3.889 40 10 FHCBHM O=[N+]([O-])c1ccccc1[C@H](c1ccc2ccccc2c1[O-])N1CCOCC1 ZINC000031638203 571055202 /nfs/dbraw/zinc/05/52/02/571055202.db2.gz DWKPLCIMDLWBSB-HXUWFJFHSA-N -1 3 364.401 3.875 40 10 FHCBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2ccccc2OCc2ccc(C)cc2)S1 ZINC000032110019 571057012 /nfs/dbraw/zinc/05/70/12/571057012.db2.gz ZZFGLLCNUCCLFZ-WOJGMQOQSA-N -1 3 366.442 3.680 40 10 FHCBHM COC(=O)C1=C(C)N(C(C)C)C(=O)/C1=C\c1c([O-])ccc2ccccc21 ZINC000059959484 571092220 /nfs/dbraw/zinc/09/22/20/571092220.db2.gz MVMAMQCPJPMRSV-BOPFTXTBSA-N -1 3 351.402 3.626 40 10 FHCBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2ccc(OCc3ccccc3F)cc2)S1 ZINC000005851013 571166851 /nfs/dbraw/zinc/16/68/51/571166851.db2.gz JEDKGJQLWCGUCN-LICLKQGHSA-N -1 3 370.405 3.511 40 10 FHCBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2cccc(OCc3ccc(F)cc3)c2)S1 ZINC000005851040 571166911 /nfs/dbraw/zinc/16/69/11/571166911.db2.gz SXJWSZYQUKCWPS-LICLKQGHSA-N -1 3 370.405 3.511 40 10 FHCBHM O=C1c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)[n-]c3c2C(=O)[C@@H]2C=CCC=C12 ZINC000219034697 571310138 /nfs/dbraw/zinc/31/01/38/571310138.db2.gz FUWHSUBEUWFXTG-UONOGXRCSA-N -1 3 371.352 3.876 40 10 FHCBHM COc1cccc([N-]S(=O)(=O)c2ccc(-n3c(C)ccc3C)cc2)c1 ZINC000058850511 263415643 /nfs/dbraw/zinc/41/56/43/263415643.db2.gz JBXHUXXJJTYLRG-UHFFFAOYSA-N -1 3 356.447 3.904 40 10 FHCBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2cccc(OCc3ccc(C)cc3)c2)S1 ZINC000409025721 570714233 /nfs/dbraw/zinc/71/42/33/570714233.db2.gz ZQBVHQXZIXJMFI-WQRHYEAKSA-N -1 3 366.442 3.680 40 10 FHCBHM O=c1oc2ccccc2n1[C@H]1CCCN(Cc2cc(Cl)ccc2[O-])C1 ZINC000012119199 570720339 /nfs/dbraw/zinc/72/03/39/570720339.db2.gz MBGNLSLTVXEMKP-HNNXBMFYSA-N -1 3 358.825 3.791 40 10 FHCBHM Cc1cc([N-]S(=O)(=O)c2ccc(Br)cc2)cc(C)c1O ZINC000003471739 570565365 /nfs/dbraw/zinc/56/53/65/570565365.db2.gz BSYHHOUJAURCQY-UHFFFAOYSA-N -1 3 356.241 3.572 40 10 FHCBHM O=C1c2ccc3nc(-c4ccc([N+](=O)[O-])cc4)[n-]c3c2C(=O)[C@@H]2C=CCC=C12 ZINC000219034832 571310113 /nfs/dbraw/zinc/31/01/13/571310113.db2.gz FUWHSUBEUWFXTG-ZIAGYGMSSA-N -1 3 371.352 3.876 40 10 FHCBHM