smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCN(CCC)c1ccc(NS(=O)(=O)c2cccs2)cc1C(=O)[O-] ZINC000032962089 570542428 /nfs/dbraw/zinc/54/24/28/570542428.db2.gz YKCDSNGGYPTCIB-UHFFFAOYSA-N -1 2 382.507 3.874 50 0 GHAALM Cc1nc(NS(=O)(=O)c2ccc(C)c(C(=O)[O-])c2)c(-c2ccccc2)s1 ZINC000170595638 570853513 /nfs/dbraw/zinc/85/35/13/570853513.db2.gz DKFGHQZAIYZCAN-UHFFFAOYSA-N -1 2 388.470 3.926 50 0 GHAALM Cc1cc(S(=O)(=O)Nc2ccccc2NCC(F)(F)F)sc1C(=O)[O-] ZINC000058377496 205173559 /nfs/dbraw/zinc/17/35/59/205173559.db2.gz LMEDOMMAMUMKRK-UHFFFAOYSA-N -1 2 394.396 3.530 50 0 GHAALM Cc1cc(S(=O)(=O)Nc2ccc(Br)cc2C)sc1C(=O)[O-] ZINC000037225818 570850460 /nfs/dbraw/zinc/85/04/60/570850460.db2.gz ZNLMUDGZWFKQSH-UHFFFAOYSA-N -1 2 390.280 3.626 50 0 GHAALM O=C1[C@H]2ON=C(c3ccccc3Cl)C2=C(O)N1c1cc(Cl)cc(Cl)c1 ZINC000101210690 570817794 /nfs/dbraw/zinc/81/77/94/570817794.db2.gz ILDFWEXBSJJRQS-HIFRSBDPSA-N -1 2 395.629 3.939 50 0 GHAALM Cc1cc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)sc1C(=O)[O-] ZINC000047201576 570947679 /nfs/dbraw/zinc/94/76/79/570947679.db2.gz ZOIALRIHMFMTBC-UHFFFAOYSA-N -1 2 379.431 3.870 50 0 GHAALM CCOc1ccc(NS(=O)(=O)c2cc(C)c(C(=O)[O-])s2)cc1Cl ZINC000048382605 570249988 /nfs/dbraw/zinc/24/99/88/570249988.db2.gz HALNFAJROHCKTG-UHFFFAOYSA-N -1 2 375.855 3.608 50 0 GHAALM COc1ccc(C[N@@H+](C)CC(=O)Nc2cc(-c3ccc(C)cc3)no2)cc1F ZINC000008309163 204270445 /nfs/dbraw/zinc/27/04/45/204270445.db2.gz DAPIIMJIEOJJQR-UHFFFAOYSA-N -1 2 383.423 3.868 50 0 GHAALM COc1ccccc1S(=O)(=O)Nc1cc(C(=O)[O-])ccc1Oc1ccccc1 ZINC000058306948 205172002 /nfs/dbraw/zinc/17/20/02/205172002.db2.gz UGXQNZSKXMRGKJ-UHFFFAOYSA-N -1 2 399.424 3.987 50 0 GHAALM CCCCN(CC)c1ccc(NS(=O)(=O)c2cccs2)cc1C(=O)[O-] ZINC000032962126 570543308 /nfs/dbraw/zinc/54/33/08/570543308.db2.gz MBOQGJVRPXFGLB-UHFFFAOYSA-N -1 2 382.507 3.874 50 0 GHAALM O=C(O)Sc1nnc(-c2cc(Br)cc(Br)c2[O-])o1 ZINC000000639479 570213237 /nfs/dbraw/zinc/21/32/37/570213237.db2.gz FELSOFRDCKRALS-UHFFFAOYSA-N -1 2 396.016 3.737 50 0 GHAALM Cc1cc(S(=O)(=O)Nc2cc(Br)ccc2C)sc1C(=O)[O-] ZINC000037055159 570835159 /nfs/dbraw/zinc/83/51/59/570835159.db2.gz RJXMLYAMOGPZCM-UHFFFAOYSA-N -1 2 390.280 3.626 50 0 GHAALM Cc1cc(S(=O)(=O)Nc2ccc(C)c(C(F)(F)F)c2)sc1C(=O)[O-] ZINC000058356077 206100548 /nfs/dbraw/zinc/10/05/48/206100548.db2.gz UKQTVMBVNFMITN-UHFFFAOYSA-N -1 2 379.381 3.883 50 0 GHAALM O=C([O-])c1cc(NS(=O)(=O)c2ccc(Br)s2)ccc1Cl ZINC000037642017 207170610 /nfs/dbraw/zinc/17/06/10/207170610.db2.gz SMXBSNWKOWPSEB-UHFFFAOYSA-N -1 2 396.671 3.663 50 0 GHAALM O=C([O-])c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@H]2c2cccnc2)cc1 ZINC000009009479 570546475 /nfs/dbraw/zinc/54/64/75/570546475.db2.gz PFGHSRCQERYJBN-OAQYLSRUSA-N -1 2 396.406 3.920 50 0 GHAALM O=C(CC(c1ccccc1)c1ccccc1)Oc1ccccc1[P@](=O)([O-])O ZINC000013628039 570763703 /nfs/dbraw/zinc/76/37/03/570763703.db2.gz ZHCZMWASTHUREB-UHFFFAOYSA-N -1 2 382.352 3.617 50 0 GHAALM O=C(CC(c1ccccc1)c1ccccc1)Oc1ccccc1[P@@](=O)([O-])O ZINC000013628039 570763705 /nfs/dbraw/zinc/76/37/05/570763705.db2.gz ZHCZMWASTHUREB-UHFFFAOYSA-N -1 2 382.352 3.617 50 0 GHAALM O=C1[C@H]2ON=C(c3ccccc3Cl)C2=C(O)N1c1ccc(Cl)cc1Cl ZINC000101359500 208391945 /nfs/dbraw/zinc/39/19/45/208391945.db2.gz WSMQNLKUIRGZOC-ZFWWWQNUSA-N -1 2 395.629 3.939 50 0 GHAALM O=C([O-])c1cc2ccccc2cc1NS(=O)(=O)c1ccc(F)c(F)c1F ZINC000013263018 570752049 /nfs/dbraw/zinc/75/20/49/570752049.db2.gz IAGAWABWXFZVMI-UHFFFAOYSA-N -1 2 381.331 3.756 50 0 GHAALM CC(C)Oc1ccc(NS(=O)(=O)c2cc(C(=O)[O-])cs2)cc1Cl ZINC000031721496 862667797 /nfs/dbraw/zinc/66/77/97/862667797.db2.gz OGEZGZLWCZEAKZ-UHFFFAOYSA-N -1 2 375.855 3.688 50 0 GHAALM CCc1cc2c(cc1O)oc(CCC(=O)[O-])c(-c1nc3ccccc3n1C)c2=O ZINC000019703209 206297158 /nfs/dbraw/zinc/29/71/58/206297158.db2.gz LCTAXJLHFSHXLM-UHFFFAOYSA-N -1 2 392.411 3.632 50 0 biogenic GHAALM O=C([O-])c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1C(F)(F)F ZINC000120320375 534546485 /nfs/dbraw/zinc/54/64/85/534546485.db2.gz RTABYNBAFZNAPM-UHFFFAOYSA-N -1 2 385.772 3.919 50 0 GHAALM O=C([O-])c1ccc(NS(=O)(=O)c2sccc2Br)cc1Cl ZINC000049060864 570262356 /nfs/dbraw/zinc/26/23/56/570262356.db2.gz OGXXOTXFGNYYPZ-UHFFFAOYSA-N -1 2 396.671 3.663 50 0 GHAALM CC(C)Cn1ccc2cc(NS(=O)(=O)c3cc(C(=O)[O-])cs3)ccc21 ZINC000065069780 570675226 /nfs/dbraw/zinc/67/52/26/570675226.db2.gz QAUGUSRGALYUQX-UHFFFAOYSA-N -1 2 378.475 3.858 50 0 GHAALM C[C@H]1CCCC[N@@H+]1Cc1cc(=O)n2nc(-c3ccc(C(C)(C)C)cc3)[nH]c2n1 ZINC000101747746 570832125 /nfs/dbraw/zinc/83/21/25/570832125.db2.gz UOAXNJYLCYNQRC-HNNXBMFYSA-N -1 2 379.508 3.757 50 0 GHAALM COc1ccc(C(C)(C)C)cc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1OC ZINC000023744577 570330918 /nfs/dbraw/zinc/33/09/18/570330918.db2.gz NTVFBELZVALFRY-UHFFFAOYSA-N -1 2 393.461 3.500 50 0 GHAALM Cc1ccc(S(=O)(=O)Nc2nc3ccc(Cl)cc3s2)cc1C(=O)[O-] ZINC000028248358 570463289 /nfs/dbraw/zinc/46/32/89/570463289.db2.gz IIJDMOHCLREYCY-UHFFFAOYSA-N -1 2 382.850 3.757 50 0 GHAALM CCN(CC)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1C(=O)[O-] ZINC000032962204 570542894 /nfs/dbraw/zinc/54/28/94/570542894.db2.gz MULZKTHMRMZREU-UHFFFAOYSA-N -1 2 388.898 3.747 50 0 GHAALM Cc1cc(S(=O)(=O)Nc2ccn([C@H](C)c3ccccc3)n2)cc(C(=O)[O-])c1C ZINC000170664803 571007146 /nfs/dbraw/zinc/00/71/46/571007146.db2.gz WNRHTNWKDZWVTM-OAHLLOKOSA-N -1 2 399.472 3.608 50 0 GHAALM Cc1cc(Br)cc(C)c1NS(=O)(=O)c1cc(C(=O)[O-])cs1 ZINC000084086501 570742181 /nfs/dbraw/zinc/74/21/81/570742181.db2.gz NJFOHKLWKFGINY-UHFFFAOYSA-N -1 2 390.280 3.626 50 0 GHAALM COc1ccc(NS(=O)(=O)c2cc(C)c(C(=O)[O-])s2)c(C(F)(F)F)c1 ZINC000042792722 570893247 /nfs/dbraw/zinc/89/32/47/570893247.db2.gz KYDOFOMGLBZHAW-UHFFFAOYSA-N -1 2 395.380 3.583 50 0 GHAALM CCc1cc2c(cc1O)oc(C(=O)[O-])c(-c1ccc3c(c1)OCCCO3)c2=O ZINC000019702950 860326409 /nfs/dbraw/zinc/32/64/09/860326409.db2.gz JYKAHHLZKIYWRN-UHFFFAOYSA-N -1 2 382.368 3.588 50 0 biogenic GHAALM C[NH+](C)[C@H](CNS(=O)(=O)c1c(F)cccc1F)c1csc2ccccc21 ZINC000575620911 570370065 /nfs/dbraw/zinc/37/00/65/570370065.db2.gz MUDUEQGIKRNBOX-MRXNPFEDSA-N -1 2 396.484 3.761 50 0 GHAALM COc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1cccs1 ZINC000010512283 601319380 /nfs/dbraw/zinc/31/93/80/601319380.db2.gz ICFRSYLNKBPJDT-UHFFFAOYSA-N -1 2 389.454 3.923 50 0 GHAALM O=C([O-])c1cc(NS(=O)(=O)c2ccc(Cl)nc2Cl)ccc1Cl ZINC000058391315 570730157 /nfs/dbraw/zinc/73/01/57/570730157.db2.gz YZHTWKRDKPQZQP-UHFFFAOYSA-N -1 2 381.624 3.541 50 0 GHAALM O=C1[C@H]2ON=C(c3ccccc3Cl)C2=C(O)N1c1cc(Cl)cc(Cl)c1 ZINC000101359165 208392044 /nfs/dbraw/zinc/39/20/44/208392044.db2.gz ILDFWEXBSJJRQS-ZFWWWQNUSA-N -1 2 395.629 3.939 50 0 GHAALM O=C([O-])c1cc(NS(=O)(=O)c2ccc(Cl)s2)cc(C(F)(F)F)c1 ZINC000052471792 570751656 /nfs/dbraw/zinc/75/16/56/570751656.db2.gz HRYAEWFGWFGWMO-UHFFFAOYSA-N -1 2 385.772 3.919 50 0 GHAALM Cc1ccc(S(=O)(=O)Nc2ccc(-n3cccc3C(=O)[O-])c(C)c2)s1 ZINC000058377744 570729678 /nfs/dbraw/zinc/72/96/78/570729678.db2.gz NGGWTQIIQCLCMO-UHFFFAOYSA-N -1 2 376.459 3.655 50 0 GHAALM C[C@@H]1CCCC[N@@H+]1Cc1cc(=O)n2nc(-c3ccc(C(C)(C)C)cc3)[nH]c2n1 ZINC000101747742 570832032 /nfs/dbraw/zinc/83/20/32/570832032.db2.gz UOAXNJYLCYNQRC-OAHLLOKOSA-N -1 2 379.508 3.757 50 0 GHAALM CCC[N@H+](Cc1nnc(-c2ccco2)o1)Cc1cc(=O)oc2c(C)c(O)ccc12 ZINC000057703771 862222253 /nfs/dbraw/zinc/22/22/53/862222253.db2.gz VKQWTCXKRBAGGW-UHFFFAOYSA-N -1 2 395.415 3.862 50 0 GHAALM O=C([O-])c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@@H]2c2ccccn2)cc1 ZINC000005027026 570424572 /nfs/dbraw/zinc/42/45/72/570424572.db2.gz XBJRLQVACSHZRE-NRFANRHFSA-N -1 2 396.406 3.920 50 0 GHAALM O=C([O-])c1csc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1 ZINC000013300090 570838701 /nfs/dbraw/zinc/83/87/01/570838701.db2.gz IKWMGRDSDUBUCA-UHFFFAOYSA-N -1 2 385.772 3.919 50 0 GHAALM Cc1cc(S(=O)(=O)Nc2ccccc2N2CCCCC2)sc1C(=O)[O-] ZINC000045946733 571003121 /nfs/dbraw/zinc/00/31/21/571003121.db2.gz VUUFEQAUCWRXEI-UHFFFAOYSA-N -1 2 380.491 3.546 50 0 GHAALM Cc1cccc2sc(NS(=O)(=O)c3cc(C(=O)[O-])ccc3Cl)nc21 ZINC000012525769 570830216 /nfs/dbraw/zinc/83/02/16/570830216.db2.gz JQAQVWUYXIUZOM-UHFFFAOYSA-N -1 2 382.850 3.757 50 0 GHAALM COc1ccccc1NS(=O)(=O)c1cc(C(=O)[O-])c(Cl)cc1Cl ZINC000001152493 209307893 /nfs/dbraw/zinc/30/78/93/209307893.db2.gz RSDVFDFGJSGSEX-UHFFFAOYSA-N -1 2 376.217 3.501 50 0 GHAALM C[NH+](C)[C@@H](CNS(=O)(=O)c1c(F)cccc1F)c1csc2ccccc21 ZINC000575620910 570369996 /nfs/dbraw/zinc/36/99/96/570369996.db2.gz MUDUEQGIKRNBOX-INIZCTEOSA-N -1 2 396.484 3.761 50 0 GHAALM COc1ccc(Cl)cc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1Cl ZINC000013340234 570838388 /nfs/dbraw/zinc/83/83/88/570838388.db2.gz BXUUWJCJTYDDCY-UHFFFAOYSA-N -1 2 376.217 3.501 50 0 GHAALM COc1ccc(-c2nc(Nc3nc(C)cc(C)n3)sc2CCC(=O)[O-])cc1 ZINC000003202625 862250714 /nfs/dbraw/zinc/25/07/14/862250714.db2.gz JBCMDBZSQHPRQK-UHFFFAOYSA-N -1 2 384.461 3.986 50 0 GHAALM CCc1cc2c(cc1O)oc(CCC(=O)[O-])c(-c1nc3ccccc3[nH]1)c2=O ZINC000019905315 860429527 /nfs/dbraw/zinc/42/95/27/860429527.db2.gz HBZZNXRSIWQJQQ-UHFFFAOYSA-N -1 2 378.384 3.622 50 0 GHAALM CCCCN(C)c1ccc(C(=O)[O-])cc1NS(=O)(=O)c1cc(F)ccc1F ZINC000021883434 210398664 /nfs/dbraw/zinc/39/86/64/210398664.db2.gz PVMRPJXTDQZOAI-UHFFFAOYSA-N -1 2 398.431 3.700 50 0 GHAALM CCCN(CCC)c1ccc(C(=O)[O-])cc1NS(=O)(=O)c1cccs1 ZINC000032971118 570555423 /nfs/dbraw/zinc/55/54/23/570555423.db2.gz IKFURWUWPCGLJL-UHFFFAOYSA-N -1 2 382.507 3.874 50 0 GHAALM O=C([O-])c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@H]2c2ccccn2)cc1 ZINC000005027025 570424576 /nfs/dbraw/zinc/42/45/76/570424576.db2.gz XBJRLQVACSHZRE-OAQYLSRUSA-N -1 2 396.406 3.920 50 0 GHAALM CC(Nc1ccc(C(=O)[O-])cc1)=C1C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000008970508 856680258 /nfs/dbraw/zinc/68/02/58/856680258.db2.gz BUIYVFYCEVWJED-FOWTUZBSSA-N -1 2 379.372 3.502 50 0 GHAALM Cc1cc(S(=O)(=O)Nc2ccc(Br)c(C)c2)sc1C(=O)[O-] ZINC000037225807 210091485 /nfs/dbraw/zinc/09/14/85/210091485.db2.gz YQUKKVLALYTUSO-UHFFFAOYSA-N -1 2 390.280 3.626 50 0 GHAALM O=C([O-])c1csc(S(=O)(=O)Nc2cccc(/C=C\c3ccccn3)c2)c1 ZINC000096924816 211351808 /nfs/dbraw/zinc/35/18/08/211351808.db2.gz KWYKIKPQYFDSGI-FPLPWBNLSA-N -1 2 386.454 3.813 50 0 GHAALM CCOc1ccc(Cl)cc1NS(=O)(=O)c1cc(C)c(C(=O)[O-])s1 ZINC000048382867 570249885 /nfs/dbraw/zinc/24/98/85/570249885.db2.gz CNJAYVIFWPDSNM-UHFFFAOYSA-N -1 2 375.855 3.608 50 0 GHAALM Cc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC000078949501 570318247 /nfs/dbraw/zinc/31/82/47/570318247.db2.gz VQPHRKKIJAIUQD-UHFFFAOYSA-N -1 2 377.315 3.652 50 0 GHAALM CC(C)c1ccc(-n2c(O)c([C@H]3[NH2+]CCc4ccccc43)c(=O)[nH]c2=S)cc1 ZINC000017197988 221380491 /nfs/dbraw/zinc/38/04/91/221380491.db2.gz CAQLXFCGKVKQHU-IBGZPJMESA-N -1 2 393.512 3.959 50 0 GHAALM Cc1cc(S(=O)(=O)Nc2ccn([C@@H](C)c3ccccc3)n2)cc(C(=O)[O-])c1C ZINC000170664802 571007020 /nfs/dbraw/zinc/00/70/20/571007020.db2.gz WNRHTNWKDZWVTM-HNNXBMFYSA-N -1 2 399.472 3.608 50 0 GHAALM COc1cc(Cl)c(C)cc1NS(=O)(=O)c1cc(C)c(C(=O)[O-])s1 ZINC000045946102 571003023 /nfs/dbraw/zinc/00/30/23/571003023.db2.gz UURSZBAVZOCPRF-UHFFFAOYSA-N -1 2 375.855 3.526 50 0 GHAALM Cc1nn(C(C)C)c(C)c1NS(=O)(=O)c1cc(C(=O)[O-])ccc1C(C)C ZINC000055648997 222024680 /nfs/dbraw/zinc/02/46/80/222024680.db2.gz BZDZIPABRBBSEA-UHFFFAOYSA-N -1 2 379.482 3.703 50 0 GHAALM CC(Nc1cccc(C(=O)[O-])c1)=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000009009536 856697807 /nfs/dbraw/zinc/69/78/07/856697807.db2.gz RCKBKCZNFNPFKY-VBKFSLOCSA-N -1 2 379.372 3.502 50 0 GHAALM Cc1cc(S(=O)(=O)Nc2ccc3oc(C(C)(C)C)nc3c2)sc1C(=O)[O-] ZINC000055586245 222024888 /nfs/dbraw/zinc/02/48/88/222024888.db2.gz ZVFBCEYGELAJDI-UHFFFAOYSA-N -1 2 394.474 3.994 50 0 GHAALM CCCCN(CC)c1ccc(C(=O)[O-])cc1NS(=O)(=O)c1cccs1 ZINC000032971187 570554094 /nfs/dbraw/zinc/55/40/94/570554094.db2.gz QKGPFGZCYLNKLK-UHFFFAOYSA-N -1 2 382.507 3.874 50 0 GHAALM Cc1cc(S(=O)(=O)Nc2ccc(NC(=O)CC(C)C)cc2)sc1C(=O)[O-] ZINC000045946698 571003153 /nfs/dbraw/zinc/00/31/53/571003153.db2.gz OCCPFGHVDIMBNX-UHFFFAOYSA-N -1 2 396.490 3.540 50 0 GHAALM CC(C)c1ccc(-n2c(O)c([C@@H]3[NH2+]CCc4ccccc43)c(=O)[nH]c2=S)cc1 ZINC000017197985 221381260 /nfs/dbraw/zinc/38/12/60/221381260.db2.gz CAQLXFCGKVKQHU-LJQANCHMSA-N -1 2 393.512 3.959 50 0 GHAALM Cc1cc(S(=O)(=O)Nc2ccc(F)c(C(F)(F)F)c2)sc1C(=O)[O-] ZINC000058368556 222051373 /nfs/dbraw/zinc/05/13/73/222051373.db2.gz LXIRWQLLDTXERG-UHFFFAOYSA-N -1 2 383.344 3.713 50 0 GHAALM Cc1cc(NS(=O)(=O)c2ccc(Cl)s2)ccc1-n1cccc1C(=O)[O-] ZINC000065474409 222131285 /nfs/dbraw/zinc/13/12/85/222131285.db2.gz CGVWEQVVTOZSTO-UHFFFAOYSA-N -1 2 396.877 4.000 50 0 GHAALM COc1cc(Cl)c(C)cc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1Cl ZINC000028498378 570567654 /nfs/dbraw/zinc/56/76/54/570567654.db2.gz WUQGPDDGWYMCTC-UHFFFAOYSA-N -1 2 390.244 3.809 50 0 GHAALM O=C([O-])c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@@H]2c2cccnc2)cc1 ZINC000009009480 570546412 /nfs/dbraw/zinc/54/64/12/570546412.db2.gz PFGHSRCQERYJBN-NRFANRHFSA-N -1 2 396.406 3.920 50 0 GHAALM Cc1cc(S(=O)(=O)Nc2ccc3nc(Cl)sc3c2)sc1C(=O)[O-] ZINC000253424392 855099197 /nfs/dbraw/zinc/09/91/97/855099197.db2.gz FKGSBQVLIXEYDB-UHFFFAOYSA-N -1 2 388.879 3.819 50 0 GHAALM CCOc1c(Cl)cccc1NS(=O)(=O)c1cc(C)c(C(=O)[O-])s1 ZINC000057122136 222028149 /nfs/dbraw/zinc/02/81/49/222028149.db2.gz AVBLFXKEXARKOQ-UHFFFAOYSA-N -1 2 375.855 3.608 50 0 GHAALM