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)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CC=C4C[C@H](O[P@@](=O)([O-])O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000005528241 556821390 /nfs/dbraw/zinc/82/13/90/556821390.db2.gz FKBKGSILHZSWAK-IQQZFDTGSA-N -1 2 426.490 3.993 50 0 biogenic IHAALM CC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CC=C4C[C@H](O[P@](=O)([O-])O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000005528241 556821393 /nfs/dbraw/zinc/82/13/93/556821393.db2.gz FKBKGSILHZSWAK-IQQZFDTGSA-N -1 2 426.490 3.993 50 0 biogenic IHAALM O=C([O-])c1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)ccc1O ZINC000002270689 562926722 /nfs/dbraw/zinc/92/67/22/562926722.db2.gz XJCFWZTVRCXDDA-UHFFFAOYSA-N -1 2 436.449 3.578 50 0 IHAALM CCc1ccc([C@@H]2CC(c3ccc(OC)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)[O-])S2)cc1 ZINC000252492352 569187875 /nfs/dbraw/zinc/18/78/75/569187875.db2.gz MJQAFDCFWMUFLY-VQTJNVASSA-N -1 2 437.521 3.881 50 0 IHAALM COc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1cc(Cl)ccc1OCC(F)(F)F ZINC000023042586 557059508 /nfs/dbraw/zinc/05/95/08/557059508.db2.gz JDCGFHQJMQMUIT-UHFFFAOYSA-N -1 2 439.795 3.789 50 0 IHAALM CC(C)(C)n1cc(NS(=O)(=O)c2cc(Br)c(Cl)c(C(=O)[O-])c2)cn1 ZINC000096011306 569379742 /nfs/dbraw/zinc/37/97/42/569379742.db2.gz LMHPJLPDDUIEQE-UHFFFAOYSA-N -1 2 436.715 3.553 50 0 IHAALM Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccccc4C(=O)[O-])o3)C2=O)cc1C ZINC000210979377 569587126 /nfs/dbraw/zinc/58/71/26/569587126.db2.gz PNSLVYZQBRGPIT-UNOMPAQXSA-N -1 2 430.416 3.928 50 0 IHAALM O=C([N-]Cc1cccc(CNC(=O)C(Cl)(Cl)Cl)c1)C(Cl)(Cl)Cl ZINC000001111878 555631986 /nfs/dbraw/zinc/63/19/86/555631986.db2.gz WBZJMWMGLPQIPW-UHFFFAOYSA-N -1 2 426.942 3.659 50 0 IHAALM O=C([O-])c1cc(NS(=O)(=O)c2cccs2)ccc1N1CCN(c2ccccc2)CC1 ZINC000032961652 556574978 /nfs/dbraw/zinc/57/49/78/556574978.db2.gz BYZJWPHAZANONL-UHFFFAOYSA-N -1 2 443.550 3.574 50 0 IHAALM COc1ccc2c(c1)Oc1cc(O[P@@](=O)([O-])O)ccc1[C@@]21OC(=O)c2ccccc21 ZINC000015020131 556488121 /nfs/dbraw/zinc/48/81/21/556488121.db2.gz QWBZNOKUBXSLRE-NRFANRHFSA-N -1 2 426.317 3.735 50 0 in-vitro IHAALM COc1ccc2c(c1)Oc1cc(O[P@](=O)([O-])O)ccc1[C@@]21OC(=O)c2ccccc21 ZINC000015020131 556488125 /nfs/dbraw/zinc/48/81/25/556488125.db2.gz QWBZNOKUBXSLRE-NRFANRHFSA-N -1 2 426.317 3.735 50 0 in-vitro IHAALM CCN(Cc1ccccc1)c1ncc(NS(=O)(=O)c2cc(F)ccc2F)cc1C(=O)[O-] ZINC000035397235 521375933 /nfs/dbraw/zinc/37/59/33/521375933.db2.gz WLGMNJYBTJRATQ-UHFFFAOYSA-N -1 2 447.463 3.885 50 0 IHAALM O=C([O-])c1cc(S(=O)(=O)Nc2cccc(Br)c2)c(Br)s1 ZINC000032585463 556405085 /nfs/dbraw/zinc/40/50/85/556405085.db2.gz HROKBIMPIVYMJX-UHFFFAOYSA-N -1 2 441.122 3.772 50 0 IHAALM CC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CC=C4C[C@@H](O[P@@](=O)([O-])O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000012655230 562982895 /nfs/dbraw/zinc/98/28/95/562982895.db2.gz FKBKGSILHZSWAK-ROBAUEJRSA-N -1 2 426.490 3.993 50 0 biogenic IHAALM CC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CC=C4C[C@@H](O[P@](=O)([O-])O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000012655230 562982896 /nfs/dbraw/zinc/98/28/96/562982896.db2.gz FKBKGSILHZSWAK-ROBAUEJRSA-N -1 2 426.490 3.993 50 0 biogenic IHAALM COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)Nc2ccccc2OC(F)(F)F)c1OC ZINC000021759742 521933724 /nfs/dbraw/zinc/93/37/24/521933724.db2.gz SUCDCLSPDWSNRD-BQYQJAHWSA-N -1 2 447.387 3.501 50 0 IHAALM O=C([O-])c1ccc(S(=O)(=O)Nc2ccn(-c3ccc(Cl)cc3Cl)n2)cc1F ZINC000170591519 569140806 /nfs/dbraw/zinc/14/08/06/569140806.db2.gz NTHFNMVVHCYPDR-UHFFFAOYSA-N -1 2 430.244 3.817 50 0 IHAALM O=C([O-])c1cc(NS(=O)(=O)c2cc(F)ccc2F)cnc1N1CCCCCCC1 ZINC000035397612 526352030 /nfs/dbraw/zinc/35/20/30/526352030.db2.gz RKUQOQAZIKQZHQ-UHFFFAOYSA-N -1 2 425.457 3.629 50 0 IHAALM CC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CC=C4C[C@H](O[P@@](=O)([O-])O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253499348 569283315 /nfs/dbraw/zinc/28/33/15/569283315.db2.gz FKBKGSILHZSWAK-KNPSMPPGSA-N -1 2 426.490 3.993 50 0 biogenic IHAALM CC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CC=C4C[C@H](O[P@](=O)([O-])O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253499348 569283316 /nfs/dbraw/zinc/28/33/16/569283316.db2.gz FKBKGSILHZSWAK-KNPSMPPGSA-N -1 2 426.490 3.993 50 0 biogenic IHAALM CCCCN(CC)c1ncc(NS(=O)(=O)c2cc(Cl)ccc2OC)cc1C(=O)[O-] ZINC000035397495 520485167 /nfs/dbraw/zinc/48/51/67/520485167.db2.gz KSBCUCFPDBBWOF-UHFFFAOYSA-N -1 2 441.937 3.869 50 0 IHAALM COc1ccc(Cl)cc1S(=O)(=O)Nc1cnc(N2CCCCCC2)c(C(=O)[O-])c1 ZINC000035397431 524251186 /nfs/dbraw/zinc/25/11/86/524251186.db2.gz HXFJQHNRCKGGHY-UHFFFAOYSA-N -1 2 439.921 3.623 50 0 IHAALM O=C([O-])C[C@H](NC(=O)c1cccc(NS(=O)(=O)c2cccs2)c1)c1cccs1 ZINC000095356864 569362183 /nfs/dbraw/zinc/36/21/83/569362183.db2.gz QCMDKIXDCZJWMK-AWEZNQCLSA-N -1 2 436.536 3.556 50 0 IHAALM O=C([O-])c1c[nH]c2cc(NS(=O)(=O)c3c(F)cc(F)cc3Br)ccc21 ZINC000095957306 569376828 /nfs/dbraw/zinc/37/68/28/569376828.db2.gz GYBSFALDKLHKSO-UHFFFAOYSA-N -1 2 431.214 3.708 50 0 IHAALM CCc1ccc(NC(=O)CSc2[nH]c3cc(C(=O)[O-])ccc3c(=O)c2C(=O)OC)cc1 ZINC000009941753 569573988 /nfs/dbraw/zinc/57/39/88/569573988.db2.gz WSFAUMMJDJUKTF-UHFFFAOYSA-N -1 2 440.477 3.718 50 0 IHAALM Cc1cc(S(=O)(=O)Nc2cnn(-c3ccccc3)c2C(F)(F)F)sc1C(=O)[O-] ZINC000096005696 569379363 /nfs/dbraw/zinc/37/93/63/569379363.db2.gz SWBJHUYCYAVXFT-UHFFFAOYSA-N -1 2 431.417 3.760 50 0 IHAALM CCc1ccc([C@@H]2CC(c3ccc(OC)cc3)=NN2C2=NC(=O)[C@H](CC(=O)[O-])S2)cc1 ZINC000252492350 569187851 /nfs/dbraw/zinc/18/78/51/569187851.db2.gz MJQAFDCFWMUFLY-PMACEKPBSA-N -1 2 437.521 3.881 50 0 IHAALM CCN(CC)c1ccc(C(=O)[O-])cc1NS(=O)(=O)c1ccc(Br)s1 ZINC000032971206 556588601 /nfs/dbraw/zinc/58/86/01/556588601.db2.gz ZSMQRRBJAGESGQ-UHFFFAOYSA-N -1 2 433.349 3.856 50 0 IHAALM O=C([O-])c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1O ZINC000002314818 569272321 /nfs/dbraw/zinc/27/23/21/569272321.db2.gz HBRCKKRDKWTFFP-UHFFFAOYSA-N -1 2 436.449 3.578 50 0 IHAALM CCCCN(C)c1ncc(NS(=O)(=O)c2ccc(Br)s2)cc1C(=O)[O-] ZINC000035397257 520438776 /nfs/dbraw/zinc/43/87/76/520438776.db2.gz NQBVGMGCCFRKIA-UHFFFAOYSA-N -1 2 448.364 3.641 50 0 IHAALM Cc1c(NS(=O)(=O)c2ccc(C(=O)[O-])c(C(F)(F)F)c2)cnn1-c1ccccc1 ZINC000170690605 569195715 /nfs/dbraw/zinc/19/57/15/569195715.db2.gz VWXIFHIFQPWPHF-UHFFFAOYSA-N -1 2 425.388 3.699 50 0 IHAALM O=C([O-])C[C@@H](NC(=O)c1cccc(NS(=O)(=O)c2cccs2)c1)c1cccs1 ZINC000095356865 569362169 /nfs/dbraw/zinc/36/21/69/569362169.db2.gz QCMDKIXDCZJWMK-CQSZACIVSA-N -1 2 436.536 3.556 50 0 IHAALM Cc1c(Cl)cccc1N=C1SC(CC(=O)Nc2ccc(C(=O)[O-])cc2)C(=O)N1C ZINC000252621337 568926273 /nfs/dbraw/zinc/92/62/73/568926273.db2.gz MVXCNZLHEHYNCU-MRXNPFEDSA-N -1 2 431.901 3.937 50 0 IHAALM Cc1c(Cl)cccc1N=C1S[C@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)C(=O)N1C ZINC000252621337 568926274 /nfs/dbraw/zinc/92/62/74/568926274.db2.gz MVXCNZLHEHYNCU-MRXNPFEDSA-N -1 2 431.901 3.937 50 0 IHAALM COc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C(=O)[O-])cnc1N1CCCCCC1 ZINC000064843789 568971831 /nfs/dbraw/zinc/97/18/31/568971831.db2.gz DVTIEDYOYWCIGT-UHFFFAOYSA-N -1 2 439.921 3.623 50 0 IHAALM CCc1ccc([C@H]2CC(c3ccc(OC)cc3)=NN2C2=NC(=O)[C@H](CC(=O)[O-])S2)cc1 ZINC000252492351 569187889 /nfs/dbraw/zinc/18/78/89/569187889.db2.gz MJQAFDCFWMUFLY-UXHICEINSA-N -1 2 437.521 3.881 50 0 IHAALM Cc1ccccc1-c1cc(NS(=O)(=O)c2ccc(Br)c(C(=O)[O-])c2)[nH]n1 ZINC000170658275 569192523 /nfs/dbraw/zinc/19/25/23/569192523.db2.gz QPUVGNQIRANJMR-UHFFFAOYSA-N -1 2 436.287 3.647 50 0 IHAALM COc1ccc2c(c1)Oc1cc(O[P@@](=O)([O-])O)ccc1[C@]21OC(=O)c2ccccc21 ZINC000015020133 556488211 /nfs/dbraw/zinc/48/82/11/556488211.db2.gz QWBZNOKUBXSLRE-OAQYLSRUSA-N -1 2 426.317 3.735 50 0 in-vitro IHAALM COc1ccc2c(c1)Oc1cc(O[P@](=O)([O-])O)ccc1[C@]21OC(=O)c2ccccc21 ZINC000015020133 556488214 /nfs/dbraw/zinc/48/82/14/556488214.db2.gz QWBZNOKUBXSLRE-OAQYLSRUSA-N -1 2 426.317 3.735 50 0 in-vitro IHAALM Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CC3(C(=O)[O-])CCCCCC3)cc2)no1 ZINC000013253757 556501169 /nfs/dbraw/zinc/50/11/69/556501169.db2.gz PQJHBEAJERMVOA-UHFFFAOYSA-N -1 2 435.502 3.538 50 0 IHAALM Cc1c(Cl)cccc1N=C1SC(CC(=O)Nc2ccc(C(=O)[O-])cc2)C(=O)N1C ZINC000252621336 568926163 /nfs/dbraw/zinc/92/61/63/568926163.db2.gz MVXCNZLHEHYNCU-INIZCTEOSA-N -1 2 431.901 3.937 50 0 IHAALM Cc1c(Cl)cccc1N=C1S[C@@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)C(=O)N1C ZINC000252621336 568926166 /nfs/dbraw/zinc/92/61/66/568926166.db2.gz MVXCNZLHEHYNCU-INIZCTEOSA-N -1 2 431.901 3.937 50 0 IHAALM COc1cc(Cl)c(C)cc1N1C(=O)[C@H]2ON=C(c3ccc(Br)cc3)C2=C1O ZINC000101278442 557266387 /nfs/dbraw/zinc/26/63/87/557266387.db2.gz SECGSVQQLYOHTO-WBVHZDCISA-N -1 2 449.688 3.712 50 0 IHAALM Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(C)c(C(=O)[O-])c4)o3)C2=O)cc1 ZINC000105037765 569587019 /nfs/dbraw/zinc/58/70/19/569587019.db2.gz ZLOKXVIDHXNMJU-UNOMPAQXSA-N -1 2 430.416 3.928 50 0 IHAALM COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)Nc2ccc3nc(C)sc3c2)c1OC ZINC000006143036 562946351 /nfs/dbraw/zinc/94/63/51/562946351.db2.gz WGDZQYOLOAWVTA-QPJJXVBHSA-N -1 2 434.495 3.521 50 0 IHAALM Cc1cc(S(=O)(=O)Nc2cc(Br)cc(C(=O)[O-])c2N)sc1Cl ZINC000253630095 569284399 /nfs/dbraw/zinc/28/43/99/569284399.db2.gz BDPLIAWNKDOYIM-UHFFFAOYSA-N -1 2 425.713 3.554 50 0 IHAALM CCCN(CCC)c1ncc(NS(=O)(=O)c2cc(Cl)ccc2OC)cc1C(=O)[O-] ZINC000035397385 521651340 /nfs/dbraw/zinc/65/13/40/521651340.db2.gz OGHSLPKIQOOIQX-UHFFFAOYSA-N -1 2 441.937 3.869 50 0 IHAALM CC[N@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2ccc(OCC(=O)[O-])c(OC)c2)C1 ZINC000009317488 556280428 /nfs/dbraw/zinc/28/04/28/556280428.db2.gz VKTSVWOGJRPLQK-MHWRWJLKSA-N -1 2 448.475 3.781 50 0 IHAALM CC[N@@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2ccc(OCC(=O)[O-])c(OC)c2)C1 ZINC000009317488 556280432 /nfs/dbraw/zinc/28/04/32/556280432.db2.gz VKTSVWOGJRPLQK-MHWRWJLKSA-N -1 2 448.475 3.781 50 0 IHAALM CCN(CC)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1C(=O)[O-] ZINC000032962203 556580692 /nfs/dbraw/zinc/58/06/92/556580692.db2.gz BDUKGILGVNFVFR-UHFFFAOYSA-N -1 2 433.349 3.856 50 0 IHAALM CCc1ccc([C@H]2CC(c3ccc(OC)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)[O-])S2)cc1 ZINC000252492353 569187869 /nfs/dbraw/zinc/18/78/69/569187869.db2.gz MJQAFDCFWMUFLY-WOJBJXKFSA-N -1 2 437.521 3.881 50 0 IHAALM CC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CC=C4C[C@@H](O[P@@](=O)([O-])O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253499349 569283289 /nfs/dbraw/zinc/28/32/89/569283289.db2.gz FKBKGSILHZSWAK-KTGOOZEISA-N -1 2 426.490 3.993 50 0 biogenic IHAALM CC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CC=C4C[C@@H](O[P@](=O)([O-])O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253499349 569283290 /nfs/dbraw/zinc/28/32/90/569283290.db2.gz FKBKGSILHZSWAK-KTGOOZEISA-N -1 2 426.490 3.993 50 0 biogenic IHAALM CCCn1nc(C)cc1CN(C)c1ccc(NS(=O)(=O)c2cccs2)cc1C(=O)[O-] ZINC000032971080 521669379 /nfs/dbraw/zinc/66/93/79/521669379.db2.gz GJXKJUUOESSXSN-UHFFFAOYSA-N -1 2 448.570 3.798 50 0 IHAALM COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)[O-])cc1SC ZINC000013278940 556501333 /nfs/dbraw/zinc/50/13/33/556501333.db2.gz BVGUQOCVDIJYIV-UHFFFAOYSA-N -1 2 432.317 3.679 50 0 IHAALM O=C([O-])c1ccccc1-c1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)o1 ZINC000000665249 568740099 /nfs/dbraw/zinc/74/00/99/568740099.db2.gz MFYTZUHJUPEELC-BOPFTXTBSA-N -1 2 436.807 3.965 50 0 IHAALM CCCCN(C)c1ncc(C(=O)[O-])cc1NS(=O)(=O)c1ccc(Br)s1 ZINC000064843602 568971504 /nfs/dbraw/zinc/97/15/04/568971504.db2.gz CZRISSVCCOMRKF-UHFFFAOYSA-N -1 2 448.364 3.641 50 0 IHAALM Cc1ccc(-c2ccc(/C=C3/C(=O)NC(=O)N(c4ccccc4F)C3=O)o2)cc1C(=O)[O-] ZINC000210977310 569587082 /nfs/dbraw/zinc/58/70/82/569587082.db2.gz FKAKXBHRGMNFJR-WJDWOHSUSA-N -1 2 434.379 3.759 50 0 IHAALM O=C([O-])c1ccc(N2CCCC2)c(NS(=O)(=O)c2ccc(Br)s2)c1 ZINC000032971156 556589024 /nfs/dbraw/zinc/58/90/24/556589024.db2.gz VXZLVVXYBHMDAA-UHFFFAOYSA-N -1 2 431.333 3.610 50 0 IHAALM COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1c(-c2cccs2)[nH+]c2cc(C)ccn21 ZINC000023409411 557090978 /nfs/dbraw/zinc/09/09/78/557090978.db2.gz PCLKJRKWQOKGBN-UHFFFAOYSA-N -1 2 443.506 3.879 50 0 IHAALM CC(C)CN(CC(C)C)c1ncc(NS(=O)(=O)c2cc(F)ccc2F)cc1C(=O)[O-] ZINC000035397526 519713765 /nfs/dbraw/zinc/71/37/65/519713765.db2.gz CGQYBFOWEYMAHD-UHFFFAOYSA-N -1 2 441.500 3.977 50 0 IHAALM CN(Cc1ccccc1)c1ncc(NS(=O)(=O)c2ccc(Cl)s2)cc1C(=O)[O-] ZINC000035397355 523355485 /nfs/dbraw/zinc/35/54/85/523355485.db2.gz OAEXDNVHUYJSCM-UHFFFAOYSA-N -1 2 437.930 3.932 50 0 IHAALM CC[N@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2ccc(OCC(=O)[O-])c(OC)c2)C1 ZINC000033499188 557336555 /nfs/dbraw/zinc/33/65/55/557336555.db2.gz VKTSVWOGJRPLQK-YBEGLDIGSA-N -1 2 448.475 3.781 50 0 IHAALM CC[N@@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2ccc(OCC(=O)[O-])c(OC)c2)C1 ZINC000033499188 557336559 /nfs/dbraw/zinc/33/65/59/557336559.db2.gz VKTSVWOGJRPLQK-YBEGLDIGSA-N -1 2 448.475 3.781 50 0 IHAALM CCCCN(CC)c1ncc(C(=O)[O-])cc1NS(=O)(=O)c1cc(Cl)ccc1OC ZINC000064843956 568971787 /nfs/dbraw/zinc/97/17/87/568971787.db2.gz FDYFTVXPRWVLMC-UHFFFAOYSA-N -1 2 441.937 3.869 50 0 IHAALM