smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([N-]S(=O)(=O)c2ccc(N=NCc3ccc(N4CCOCC4)cc3)c([N+](=O)[O-])c2)cc1 ZINC000008686942 553116127 /nfs/dbraw/zinc/11/61/27/553116127.db2.gz ROIMASVNCNBDNT-KOEQRZSOSA-N -1 1 511.560 3.687 40 30 KHEBMM COc1ccc([N-]S(=O)(=O)c2ccc(N=NCc3cc(OC)c(OC)c(OC)c3)c([N+](=O)[O-])c2)cc1 ZINC000012311737 553357736 /nfs/dbraw/zinc/35/77/36/553357736.db2.gz OTJSNNCCXJCXHF-ZVHZXABRSA-N -1 1 516.532 3.876 40 30 KHEBMM COc1ccc([N-]S(=O)(=O)c2ccc(N=NCc3ccc(OC)c(OC)c3OC)c([N+](=O)[O-])c2)cc1 ZINC000012529325 553385674 /nfs/dbraw/zinc/38/56/74/553385674.db2.gz RGDCECBTFWMFBH-ZVHZXABRSA-N -1 1 516.532 3.876 40 30 KHEBMM COc1ccc([N-]S(=O)(=O)c2ccc(N=NCc3c(OC)cc(OC)cc3OC)c([N+](=O)[O-])c2)cc1 ZINC000012532466 553386546 /nfs/dbraw/zinc/38/65/46/553386546.db2.gz QMTIERNIHMGKDG-ZVHZXABRSA-N -1 1 516.532 3.876 40 30 KHEBMM CC(=O)Nc1cccc(C(C)N=Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)[O-])cc2[N+](=O)[O-])c1 ZINC000012532891 553387015 /nfs/dbraw/zinc/38/70/15/553387015.db2.gz RCPXTMJATMJAEE-AFUMVMLFSA-N -1 1 511.516 3.888 40 30 KHEBMM COc1ccc(CN=Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)[O-])cc2[N+](=O)[O-])c(OC)c1 ZINC000012537994 553388045 /nfs/dbraw/zinc/38/80/45/553388045.db2.gz MKAIYHIDVVZXRJ-YDZHTSKRSA-N -1 1 500.489 3.557 40 30 KHEBMM COc1cccc(CN=Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)[O-])cc2[N+](=O)[O-])c1OC ZINC000012546614 553391570 /nfs/dbraw/zinc/39/15/70/553391570.db2.gz WDRRONCTEQNULD-YDZHTSKRSA-N -1 1 500.489 3.557 40 30 KHEBMM COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1[N-][NH+]=Cc1ccc(N2CCOCC2)cc1 ZINC000012561845 553394756 /nfs/dbraw/zinc/39/47/56/553394756.db2.gz UCYPVHQUCMZBRJ-KOEQRZSOSA-N -1 1 511.560 3.687 40 30 KHEBMM CCOC(=O)C(=N[N-]c1sc(C(=O)OCC)c(C)c1C(=O)OCC)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000012625453 553405033 /nfs/dbraw/zinc/40/50/33/553405033.db2.gz XDVCMEPFBYQOHR-XQNSMLJCSA-N -1 1 505.505 3.532 40 30 KHEBMM CCOc1ccc(CN=Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)[O-])cc2[N+](=O)[O-])cc1OC ZINC000012648583 553409087 /nfs/dbraw/zinc/40/90/87/553409087.db2.gz PTPFJIISVDSMKY-ZVHZXABRSA-N -1 1 514.516 3.947 40 30 KHEBMM CCOc1cccc(CN=Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)[O-])cc2[N+](=O)[O-])c1O ZINC000013527962 553469513 /nfs/dbraw/zinc/46/95/13/553469513.db2.gz YNLSHXXLIGTJNZ-YDZHTSKRSA-N -1 1 500.489 3.644 40 30 KHEBMM COCCn1c(C)cc(CN=Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)[O-])cc2[N+](=O)[O-])c1C ZINC000014359923 553513588 /nfs/dbraw/zinc/51/35/88/553513588.db2.gz SOMHQZVSPLMBJT-ZVHZXABRSA-N -1 1 515.548 3.605 40 30 KHEBMM CCOC(=O)/C(=N\[N-]c1ccccc1)[P@@](=O)(/N=c1\sn(-c2ccccc2)nc1C(=O)OCC)OC ZINC000016682974 553572675 /nfs/dbraw/zinc/57/26/75/553572675.db2.gz MCMAXHCDTOTOAB-AKHAHJDJSA-N -1 1 517.504 3.839 40 30 KHEBMM C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)[N-]C1=S ZINC000059565732 554407388 /nfs/dbraw/zinc/40/73/88/554407388.db2.gz LQNBAUMAZSURNV-GZTJUZNOSA-N -1 1 502.346 3.749 40 30 KHEBMM CC(=O)OC[C@H](C)c1c([O-])c2c(c(OC(C)=O)c1OC(C)=O)[C@@]1(C)CC[C@@H](OC(C)=O)C(C)(C)C1=C(OC(C)=O)C2=O ZINC000068601913 553592314 /nfs/dbraw/zinc/59/23/14/553592314.db2.gz PKHTUSZDBVVOLR-IVEGNSNUSA-N -1 1 588.606 3.932 40 30 KHEBMM CC(=O)OC[C@@H](C)c1c([O-])c2c(c(OC(C)=O)c1OC(C)=O)[C@@]1(C)CC[C@@H](OC(C)=O)C(C)(C)C1=C(OC(C)=O)C2=O ZINC000068601918 553592343 /nfs/dbraw/zinc/59/23/43/553592343.db2.gz PKHTUSZDBVVOLR-WUKOICJASA-N -1 1 588.606 3.932 40 30 KHEBMM NC1=C(c2nc3ccccc3s2)C(=O)CN1N=Cc1ccc(-c2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)o1 ZINC000097982665 554004784 /nfs/dbraw/zinc/00/47/84/554004784.db2.gz BCJNDOIKCMLPNI-AMVVHIIESA-N -1 1 557.617 3.693 40 30 KHEBMM CCOC(=O)C(=N[N-]c1sc(C(=O)OCC)c(C)c1C(=O)OCC)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000100844868 554490833 /nfs/dbraw/zinc/49/08/33/554490833.db2.gz XDVCMEPFBYQOHR-KQWNVCNZSA-N -1 1 505.505 3.532 40 30 KHEBMM CCOC(=O)/C(=N\[N-]c1ccccc1)[P@](=O)(/N=c1\sn(-c2ccccc2)nc1C(=O)OCC)OC ZINC000101462351 554779286 /nfs/dbraw/zinc/77/92/86/554779286.db2.gz MCMAXHCDTOTOAB-XMOYEQNFSA-N -1 1 517.504 3.839 40 30 KHEBMM COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC(C(=O)c1ccccn1)c1ccccn1 ZINC000102934875 555162036 /nfs/dbraw/zinc/16/20/36/555162036.db2.gz NQXFEQJVYICJSH-RMLRFSFXSA-N -1 1 532.538 3.893 40 30 KHEBMM COc1ccc(OC)c(-c2[n-]c(=N)sc2N=Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)c1 ZINC000102949402 555172478 /nfs/dbraw/zinc/17/24/78/555172478.db2.gz PNICOYDFCQFXJI-YGXVNBIISA-N -1 1 517.633 3.783 40 30 KHEBMM CCOC(=O)C(N=Nc1cc(S(=O)(=O)[N-]c2ccc(OC)cc2)ccc1Cl)C(=O)c1cccnc1 ZINC000102949587 555172692 /nfs/dbraw/zinc/17/26/92/555172692.db2.gz KZQOXOBCVSCCEX-MEFGMAGPSA-N -1 1 516.963 3.758 40 30 KHEBMM COCC/N=c1\scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1c(C)nn(Cc2ccc(F)cc2)c1Cl ZINC000102959806 555175077 /nfs/dbraw/zinc/17/50/77/555175077.db2.gz SYLQEBXCTCZZBX-ROPJYYIKSA-N -1 1 543.024 3.796 40 30 KHEBMM COCC/N=c1/scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1c(C)nn(Cc2ccc(F)cc2)c1Cl ZINC000102959810 555175176 /nfs/dbraw/zinc/17/51/76/555175176.db2.gz SYLQEBXCTCZZBX-KZJFBPRGSA-N -1 1 543.024 3.796 40 30 KHEBMM COc1ccc(CC/N=c2\scc(-c3ccc([O-])c(C(N)=O)c3)n2/N=C/c2ccc3c(c2)OCCO3)cc1OC ZINC000102960861 555176110 /nfs/dbraw/zinc/17/61/10/555176110.db2.gz LROWIGWAHRLIPG-JKZYOJLFSA-N -1 1 560.632 3.835 40 30 KHEBMM COc1ccc(CC/N=c2/scc(-c3ccc([O-])c(C(N)=O)c3)n2/N=C/c2ccc3c(c2)OCCO3)cc1OC ZINC000102960864 555176154 /nfs/dbraw/zinc/17/61/54/555176154.db2.gz LROWIGWAHRLIPG-SYNAIYEKSA-N -1 1 560.632 3.835 40 30 KHEBMM COc1ccc(CN=Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)[O-])cc2[N+](=O)[O-])c(OC)c1OC ZINC000102982380 555188634 /nfs/dbraw/zinc/18/86/34/555188634.db2.gz XAUHXNNARKWGMV-ZMOGYAJESA-N -1 1 530.515 3.566 40 30 KHEBMM NS(=O)(=O)c1ccc(-c2ccc(CN=Nc3ccc(S(=O)(=O)[N-]c4ccccc4)cc3[N+](=O)[O-])o2)cc1 ZINC000102983484 555189231 /nfs/dbraw/zinc/18/92/31/555189231.db2.gz OBHQGABQDHWLME-MFKUBSTISA-N -1 1 541.567 3.749 40 30 KHEBMM COc1ccc([N-]S(=O)(=O)c2ccc(N=NCc3cc(OC)c(OC(C)=O)c(OC)c3)c([N+](=O)[O-])c2)cc1 ZINC000102985359 555190488 /nfs/dbraw/zinc/19/04/88/555190488.db2.gz VKGDANHSSKUXOU-QFEZKATASA-N -1 1 544.542 3.793 40 30 KHEBMM COc1ccc([N-]S(=O)(=O)c2ccc(N=NCc3cc(OC)c(OC(C)=O)c(OC)c3)c([N+](=O)[O-])c2)cc1 ZINC000102985363 555190429 /nfs/dbraw/zinc/19/04/29/555190429.db2.gz VKGDANHSSKUXOU-AFUMVMLFSA-N -1 1 544.542 3.793 40 30 KHEBMM C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000103852962 571365733 /nfs/dbraw/zinc/36/57/33/571365733.db2.gz PHBLDOSPBSAWOZ-NTEUORMPSA-N -1 1 519.348 3.611 40 30 KHEBMM O=[N+]([O-])c1ccc(N=NCc2cc(I)cc(I)c2[O-])c([N+](=O)[O-])c1 ZINC000105509219 571406749 /nfs/dbraw/zinc/40/67/49/571406749.db2.gz WEFMDRYHVKVHFA-OMCISZLKSA-N -1 1 554.038 3.864 40 30 KHEBMM C=CCN1C(=O)/C(=C\c2cc(I)cc(I)c2[O-])SC1=S ZINC000105639180 571408060 /nfs/dbraw/zinc/40/80/60/571408060.db2.gz WGUWAJCKLSAREK-BJMVGYQFSA-N -1 1 529.162 3.989 40 30 KHEBMM C=CCN1C(=O)/C(=C\c2ccc(OCc3ccc(C(=O)N4CCCCC4)cc3)c(OC)c2)C(=O)[N-]C1=S ZINC000408544822 572216788 /nfs/dbraw/zinc/21/67/88/572216788.db2.gz VKJQPSVQXZBYHR-JWGURIENSA-N -1 1 519.623 3.713 40 30 KHEBMM Cn1c2ccccc2nc1NN=Cc1cc(I)cc(I)c1[O-] ZINC000408667314 572312649 /nfs/dbraw/zinc/31/26/49/572312649.db2.gz VINOLDYKDZGPDE-QGMBQPNBSA-N -1 1 518.096 3.934 40 30 KHEBMM Cc1ccc(NN=c2[n-]c3nonc3nc2N=NCc2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)cc1 ZINC000408720838 1066558208 /nfs/dbraw/zinc/55/82/08/1066558208.db2.gz FJLRDUSTSIJXPQ-MYKKPKGFSA-N -1 1 505.882 3.872 40 30 KHEBMM Cc1ccc(NN=c2[n-]c3nonc3nc2N=NCc2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)cc1 ZINC000408721311 1066557450 /nfs/dbraw/zinc/55/74/50/1066557450.db2.gz OLWCMWQRRQSQRB-MYKKPKGFSA-N -1 1 505.882 3.872 40 30 KHEBMM Cc1cc([N+](=O)[O-])ccc1-c1ccc(C=N[N-]c2nc(Nc3ccccc3)nc(N3CCOCC3)n2)o1 ZINC000408725875 1066556329 /nfs/dbraw/zinc/55/63/29/1066556329.db2.gz JAKVIMHPTLNKRP-WGOQTCKBSA-N -1 1 500.519 3.796 40 30 KHEBMM [O-]c1c(I)cc(I)cc1C=NNc1nc2ccccc2[nH]1 ZINC000408726126 1066556128 /nfs/dbraw/zinc/55/61/28/1066556128.db2.gz PZQNHJRICIKPRW-IDUWFGFVSA-N -1 1 504.069 3.924 40 30 KHEBMM Cc1cc(-c2ccc(C=N[N-]c3nc(Nc4ccccc4)nc(N4CCOCC4)n3)o2)ccc1[N+](=O)[O-] ZINC000408726270 1066555638 /nfs/dbraw/zinc/55/56/38/1066555638.db2.gz KUBQNNPHXDCDDA-WGOQTCKBSA-N -1 1 500.519 3.796 40 30 KHEBMM C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3C)C2=O)cc(OC)c1OCC(=O)[O-] ZINC000408843551 1066220500 /nfs/dbraw/zinc/22/05/00/1066220500.db2.gz FZFJAXWJIYUMNI-LICLKQGHSA-N -1 1 545.411 3.789 40 30 KHEBMM CC/N=C1\S/C(=C\c2cc(I)cc(I)c2[O-])C(=O)N1CC ZINC000408853555 1066594520 /nfs/dbraw/zinc/59/45/20/1066594520.db2.gz PKHKPZZAYDMESG-AJEADFGNSA-N -1 1 528.153 3.914 40 30 KHEBMM C=CCN1C(=O)/C(=C\c2cc(Br)ccc2OCc2cccc([N+](=O)[O-])c2)C(=O)[N-]C1=S ZINC000408900937 1066604866 /nfs/dbraw/zinc/60/48/66/1066604866.db2.gz AHOMKNNXANILNT-GZTJUZNOSA-N -1 1 502.346 3.749 40 30 KHEBMM C=CCN1C(=O)/C(=C/c2cc(OCC)c(OCC(=O)Nc3ccc(C)cc3)cc2Br)C(=O)[N-]C1=S ZINC000408900944 1066226595 /nfs/dbraw/zinc/22/65/95/1066226595.db2.gz AKDWZAOFKDUZFY-WOJGMQOQSA-N -1 1 558.454 3.986 40 30 KHEBMM C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(Br)c2)C(=O)[N-]C1=S ZINC000408901635 1066604064 /nfs/dbraw/zinc/60/40/64/1066604064.db2.gz GXWCAGGBUHZMBL-GZTJUZNOSA-N -1 1 514.401 3.588 40 30 KHEBMM C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3cccc(F)c3)c(OC)c2)C(=O)[N-]C1=S ZINC000408901649 1066604126 /nfs/dbraw/zinc/60/41/26/1066604126.db2.gz AAQKURKPZKZUJI-CXUHLZMHSA-N -1 1 552.365 3.831 40 30 KHEBMM C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc(F)c3)c(I)c2)C(=O)[N-]C1=S ZINC000408901724 1066604179 /nfs/dbraw/zinc/60/41/79/1066604179.db2.gz AZBRVBZIJFRHDJ-MHWRWJLKSA-N -1 1 522.339 3.822 40 30 KHEBMM C=CCN1C(=O)/C(=C/c2cc(OC)c(OCc3ccccc3F)cc2Br)C(=O)[N-]C1=S ZINC000408901739 1066226465 /nfs/dbraw/zinc/22/64/65/1066226465.db2.gz BMMDOVYAIVWTLQ-OQLLNIDSSA-N -1 1 505.365 3.989 40 30 KHEBMM C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)c(I)c2)C(=O)[N-]C1=S ZINC000408901742 1066604053 /nfs/dbraw/zinc/60/40/53/1066604053.db2.gz BNMVHCIIKXDKAR-MHWRWJLKSA-N -1 1 522.339 3.822 40 30 KHEBMM C=CCN1C(=O)/C(=C/c2cc(OC)c(OCc3cccc([N+](=O)[O-])c3)cc2Br)C(=O)[N-]C1=S ZINC000408901779 1066604088 /nfs/dbraw/zinc/60/40/88/1066604088.db2.gz BZMSKIRYNBDXJY-CXUHLZMHSA-N -1 1 532.372 3.758 40 30 KHEBMM C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccc(F)cc3)c(OC)c2)C(=O)[N-]C1=S ZINC000408901807 1066604143 /nfs/dbraw/zinc/60/41/43/1066604143.db2.gz CQZXMJVCMVZDCY-CXUHLZMHSA-N -1 1 552.365 3.831 40 30 KHEBMM C=CCN1C(=O)/C(=C/c2cc(I)c(OCC(=O)Nc3ccc(C)cc3)c(OCC)c2)C(=O)[N-]C1=S ZINC000408901865 1066604083 /nfs/dbraw/zinc/60/40/83/1066604083.db2.gz ICAHAETUQBOKFD-WOJGMQOQSA-N -1 1 605.454 3.829 40 30 KHEBMM C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc4c(c3)OCO4)c(OCC)c2)C(=O)[N-]C1=S ZINC000408901866 1066604057 /nfs/dbraw/zinc/60/40/57/1066604057.db2.gz ICVAMVAHKVVSKV-LZYBPNLTSA-N -1 1 545.411 3.968 40 30 KHEBMM C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccc(F)cc3)c(OCC)c2)C(=O)[N-]C1=S ZINC000408901913 1066604155 /nfs/dbraw/zinc/60/41/55/1066604155.db2.gz IURAPHVIWWPDBI-LICLKQGHSA-N -1 1 517.966 3.708 40 30 KHEBMM C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccccc3F)c(OC)c2)C(=O)[N-]C1=S ZINC000408901989 1066604112 /nfs/dbraw/zinc/60/41/12/1066604112.db2.gz DHGXDPLNMSVATM-OQLLNIDSSA-N -1 1 552.365 3.831 40 30 KHEBMM C=CCN1C(=O)/C(=C/c2cc(I)c(O[C@@H](C)CC)c(OCC)c2)C(=O)[N-]C1=S ZINC000408902188 1066226661 /nfs/dbraw/zinc/22/66/61/1066226661.db2.gz LPENWZBTABNUTL-IGVUGNCQSA-N -1 1 514.385 3.680 40 30 KHEBMM C=CCN1C(=O)/C(=C/c2cc(I)c(O[C@H](C)CC)c(OCC)c2)C(=O)[N-]C1=S ZINC000408902189 1066226309 /nfs/dbraw/zinc/22/63/09/1066226309.db2.gz LPENWZBTABNUTL-ZMTLZGASSA-N -1 1 514.385 3.680 40 30 KHEBMM C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3cccc(F)c3)c(OC)c2)C(=O)[N-]C1=S ZINC000408902307 1066604136 /nfs/dbraw/zinc/60/41/36/1066604136.db2.gz HGMYUXBTTKKLIG-CXUHLZMHSA-N -1 1 505.365 3.989 40 30 KHEBMM C=CCN1C(=O)/C(=C/c2cc(OC)c(OCc3ccccc3C#N)cc2Br)C(=O)[N-]C1=S ZINC000408902384 1066227078 /nfs/dbraw/zinc/22/70/78/1066227078.db2.gz IDOKWWMZDXMUFG-RQZCQDPDSA-N -1 1 512.385 3.721 40 30 KHEBMM C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3C#N)c(I)c2)C(=O)[N-]C1=S ZINC000408902399 1066604190 /nfs/dbraw/zinc/60/41/90/1066604190.db2.gz ILUACAAXULKHRH-LICLKQGHSA-N -1 1 529.359 3.555 40 30 KHEBMM C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(Br)c2)C(=O)[N-]C1=S ZINC000408902516 1066227187 /nfs/dbraw/zinc/22/71/87/1066227187.db2.gz IWGVUGIXHAIVPR-MHWRWJLKSA-N -1 1 502.346 3.749 40 30 KHEBMM C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3F)c(I)c2)C(=O)[N-]C1=S ZINC000408902523 1066604102 /nfs/dbraw/zinc/60/41/02/1066604102.db2.gz IZSDWQPRVOBVLB-XNTDXEJSSA-N -1 1 522.339 3.822 40 30 KHEBMM C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(I)cc3)c(OC)c2)C(=O)[N-]C1=S ZINC000408902540 1066603546 /nfs/dbraw/zinc/60/35/46/1066603546.db2.gz JJNVTRJRGZKGDL-GZTJUZNOSA-N -1 1 534.375 3.692 40 30 KHEBMM C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C(=O)[N-]C1=S ZINC000408902589 1066227341 /nfs/dbraw/zinc/22/73/41/1066227341.db2.gz KRVUFJHTEPYKNA-MHWRWJLKSA-N -1 1 502.346 3.749 40 30 KHEBMM 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