smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(F)cc2)nc1C ZINC000001105741 551609929 /nfs/dbraw/zinc/60/99/29/551609929.db2.gz CZDCMHOITSRTFM-IBGZPJMESA-N -1 1 510.499 3.931 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(F)cc2)nc1C ZINC000001105742 551609893 /nfs/dbraw/zinc/60/98/93/551609893.db2.gz CZDCMHOITSRTFM-LJQANCHMSA-N -1 1 510.499 3.931 50 30 KHEAMM O=C(C1=C([O-])C(=O)N(c2nccs2)[C@H]1c1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000001105753 551610078 /nfs/dbraw/zinc/61/00/78/551610078.db2.gz JXEBGAPNFDAKMP-FQEVSTJZSA-N -1 1 513.572 3.850 50 30 KHEAMM O=C(C1=C([O-])C(=O)N(c2nccs2)[C@@H]1c1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000001105754 551610111 /nfs/dbraw/zinc/61/01/11/551610111.db2.gz JXEBGAPNFDAKMP-HXUWFJFHSA-N -1 1 513.572 3.850 50 30 KHEAMM NS(=O)(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccc(Br)cc3)[C@@H]2c2ccccc2)cc1 ZINC000001219757 551627567 /nfs/dbraw/zinc/62/75/67/551627567.db2.gz YTOUZNWDICQZIG-FQEVSTJZSA-N -1 1 513.369 3.879 50 30 KHEAMM NS(=O)(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccc(Br)cc3)[C@H]2c2ccccc2)cc1 ZINC000001219758 551627649 /nfs/dbraw/zinc/62/76/49/551627649.db2.gz YTOUZNWDICQZIG-HXUWFJFHSA-N -1 1 513.369 3.879 50 30 KHEAMM COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)N=C([O-])NC3CCCCC3)cc1)C(=O)C2(C)C ZINC000001482077 551682696 /nfs/dbraw/zinc/68/26/96/551682696.db2.gz LLJFMFZYVVLQKT-UHFFFAOYSA-N -1 1 527.643 3.723 50 30 world KHEAMM COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)[N-]C(=O)NC3CCCCC3)cc1)C(=O)C2(C)C ZINC000001482077 551682693 /nfs/dbraw/zinc/68/26/93/551682693.db2.gz LLJFMFZYVVLQKT-UHFFFAOYSA-N -1 1 527.643 3.723 50 30 world KHEAMM O=C(N=C(Nc1ccccc1)Nc1nc(CSc2nnnn2-c2ccccc2)cc(=O)[n-]1)c1ccccc1 ZINC000001852059 551715650 /nfs/dbraw/zinc/71/56/50/551715650.db2.gz OROMXWMZKFYROH-UHFFFAOYSA-N -1 1 523.582 3.758 50 30 KHEAMM C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc([O-])c(Br)c4)c(=O)n32)cc1 ZINC000002189753 551789354 /nfs/dbraw/zinc/78/93/54/551789354.db2.gz UKMYYFVAPZGWGM-CVGPFBNFSA-N -1 1 555.450 3.831 50 30 KHEAMM C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc([O-])c(Br)c4)c(=O)n32)cc1 ZINC000002189755 551789329 /nfs/dbraw/zinc/78/93/29/551789329.db2.gz UKMYYFVAPZGWGM-LJJBLSSYSA-N -1 1 555.450 3.831 50 30 KHEAMM COC(=O)[C@]([N-]c1nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2s1)(NC(C)=O)C(F)(F)F ZINC000002318595 552093307 /nfs/dbraw/zinc/09/33/07/552093307.db2.gz ISYIXABXAGNFTK-CYBMUJFWSA-N -1 1 513.338 3.588 50 30 KHEAMM COC(=O)[C@@]([N-]c1nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2s1)(NC(C)=O)C(F)(F)F ZINC000002318596 552093291 /nfs/dbraw/zinc/09/32/91/552093291.db2.gz ISYIXABXAGNFTK-ZDUSSCGKSA-N -1 1 513.338 3.588 50 30 KHEAMM C=CCc1ccccc1OCCOc1c(Br)cc(C=C2C(=O)[N-]C(=S)NC2=O)cc1OC ZINC000002947891 552228254 /nfs/dbraw/zinc/22/82/54/552228254.db2.gz MDJYHCOMCYXFAZ-UHFFFAOYSA-N -1 1 517.401 3.558 50 30 KHEAMM O=c1[n-]c(=O)n(-c2ccc(F)cc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1cccc([N+](=O)[O-])c1)N2 ZINC000003641297 552399851 /nfs/dbraw/zinc/39/98/51/552399851.db2.gz QQHRWXVNZJQVNR-UHFFFAOYSA-N -1 1 517.317 3.575 50 30 KHEAMM COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C([O-])C(=O)N2c2ccc(S(N)(=O)=O)cc2)c(OC)c1 ZINC000006023659 552520140 /nfs/dbraw/zinc/52/01/40/552520140.db2.gz CNQXZGGLHRZMEC-QFIPXVFZSA-N -1 1 528.970 3.788 50 30 KHEAMM COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C([O-])C(=O)N2c2ccc(S(N)(=O)=O)cc2)c(OC)c1 ZINC000006023660 552520275 /nfs/dbraw/zinc/52/02/75/552520275.db2.gz CNQXZGGLHRZMEC-JOCHJYFZSA-N -1 1 528.970 3.788 50 30 KHEAMM COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C([O-])C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1OC ZINC000006023802 552520250 /nfs/dbraw/zinc/52/02/50/552520250.db2.gz CUGJISDWXNNYQC-QFIPXVFZSA-N -1 1 528.970 3.788 50 30 KHEAMM COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C([O-])C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1OC ZINC000006023803 552520149 /nfs/dbraw/zinc/52/01/49/552520149.db2.gz CUGJISDWXNNYQC-JOCHJYFZSA-N -1 1 528.970 3.788 50 30 KHEAMM NS(=O)(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000006296790 552579326 /nfs/dbraw/zinc/57/93/26/552579326.db2.gz SKHPIHJEAHNDHC-FQEVSTJZSA-N -1 1 513.915 3.679 50 30 KHEAMM NS(=O)(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000006296791 552579394 /nfs/dbraw/zinc/57/93/94/552579394.db2.gz SKHPIHJEAHNDHC-HXUWFJFHSA-N -1 1 513.915 3.679 50 30 KHEAMM CCOC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2cccnc2)nc1C ZINC000006385894 552582286 /nfs/dbraw/zinc/58/22/86/552582286.db2.gz CPAMOQVMHKGRQT-LJQANCHMSA-N -1 1 507.524 3.577 50 30 KHEAMM CCOC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2cccnc2)nc1C ZINC000006385908 552582206 /nfs/dbraw/zinc/58/22/06/552582206.db2.gz CPAMOQVMHKGRQT-IBGZPJMESA-N -1 1 507.524 3.577 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C ZINC000006459119 552590098 /nfs/dbraw/zinc/59/00/98/552590098.db2.gz USKPTAUGQAEVJB-LJQANCHMSA-N -1 1 537.506 3.700 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C ZINC000006459121 552590046 /nfs/dbraw/zinc/59/00/46/552590046.db2.gz USKPTAUGQAEVJB-IBGZPJMESA-N -1 1 537.506 3.700 50 30 KHEAMM N#Cc1ccccc1COc1c(I)cc(/C=C2/NC(=O)[N-]C2=O)cc1I ZINC000008383863 552987726 /nfs/dbraw/zinc/98/77/26/552987726.db2.gz BXQOQNPUCAIFFQ-VIZOYTHASA-N -1 1 571.112 3.527 50 30 KHEAMM [O-]c1c(I)cc(I)cc1CN=Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1 ZINC000008427472 553019880 /nfs/dbraw/zinc/01/98/80/553019880.db2.gz ZTQBURYMZOHTMG-FSJBWODESA-N -1 1 643.227 3.813 50 30 KHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC ZINC000008895266 553178188 /nfs/dbraw/zinc/17/81/88/553178188.db2.gz LAPFWMYEBWOJTQ-JOCHJYFZSA-N -1 1 510.499 3.809 50 30 KHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC ZINC000008895272 553178143 /nfs/dbraw/zinc/17/81/43/553178143.db2.gz LAPFWMYEBWOJTQ-QFIPXVFZSA-N -1 1 510.499 3.809 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3cccc(OC)c3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C ZINC000008895373 553178103 /nfs/dbraw/zinc/17/81/03/553178103.db2.gz AUDPHPIIFBEYCI-GOSISDBHSA-N -1 1 509.496 3.938 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3cccc(OC)c3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C ZINC000008895378 553178178 /nfs/dbraw/zinc/17/81/78/553178178.db2.gz AUDPHPIIFBEYCI-SFHVURJKSA-N -1 1 509.496 3.938 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000008905322 553183750 /nfs/dbraw/zinc/18/37/50/553183750.db2.gz YPHLCERYWPKNPP-GOSISDBHSA-N -1 1 509.496 3.938 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000008905325 553183694 /nfs/dbraw/zinc/18/36/94/553183694.db2.gz YPHLCERYWPKNPP-SFHVURJKSA-N -1 1 509.496 3.938 50 30 KHEAMM COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nnc(C)s2)cc(OC)c1OC ZINC000009124609 553212776 /nfs/dbraw/zinc/21/27/76/553212776.db2.gz IIMDDJRGZWQURJ-LAJNKCICSA-N -1 1 523.567 3.979 50 30 KHEAMM COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nnc(C)s2)cc(OC)c1OC ZINC000009124610 553212794 /nfs/dbraw/zinc/21/27/94/553212794.db2.gz IIMDDJRGZWQURJ-QKVFXAPYSA-N -1 1 523.567 3.979 50 30 KHEAMM COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nnc(C)s2)cc(OC)c1OC ZINC000009124611 553212895 /nfs/dbraw/zinc/21/28/95/553212895.db2.gz IIMDDJRGZWQURJ-XUSGNXJCSA-N -1 1 523.567 3.979 50 30 KHEAMM COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nnc(C)s2)cc(OC)c1OC ZINC000009124612 553213028 /nfs/dbraw/zinc/21/30/28/553213028.db2.gz IIMDDJRGZWQURJ-GTJPDFRWSA-N -1 1 523.567 3.979 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3cccc(OC)c3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000009185623 553217434 /nfs/dbraw/zinc/21/74/34/553217434.db2.gz FXKNBHZQQYMJGP-GOSISDBHSA-N -1 1 509.496 3.938 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3cccc(OC)c3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000009185624 553217395 /nfs/dbraw/zinc/21/73/95/553217395.db2.gz FXKNBHZQQYMJGP-SFHVURJKSA-N -1 1 509.496 3.938 50 30 KHEAMM NS(=O)(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009242812 553226587 /nfs/dbraw/zinc/22/65/87/553226587.db2.gz YTNWNDDEMNWGEZ-HXUWFJFHSA-N -1 1 513.915 3.679 50 30 KHEAMM NS(=O)(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009242813 553226604 /nfs/dbraw/zinc/22/66/04/553226604.db2.gz YTNWNDDEMNWGEZ-FQEVSTJZSA-N -1 1 513.915 3.679 50 30 KHEAMM COC(=O)[C@@]1(Nc2ccc([N+](=O)[O-])cc2)C(C(=O)c2ccccc2)=C([O-])C(=O)N1c1ccc(OC)cc1 ZINC000009310182 553238738 /nfs/dbraw/zinc/23/87/38/553238738.db2.gz FONRETHVFFWNIR-AREMUKBSSA-N -1 1 503.467 3.626 50 30 KHEAMM COC(=O)[C@]1(Nc2ccc([N+](=O)[O-])cc2)C(C(=O)c2ccccc2)=C([O-])C(=O)N1c1ccc(OC)cc1 ZINC000009310183 553238683 /nfs/dbraw/zinc/23/86/83/553238683.db2.gz FONRETHVFFWNIR-SANMLTNESA-N -1 1 503.467 3.626 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3cccc(OC)c3)[C@H]2c2ccc(O)c(OC)c2)nc1C ZINC000009329162 553242316 /nfs/dbraw/zinc/24/23/16/553242316.db2.gz NNBSIAFANNKASH-LJQANCHMSA-N -1 1 510.524 3.744 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(OC)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C ZINC000009329346 553242166 /nfs/dbraw/zinc/24/21/66/553242166.db2.gz XKWPQBHSQMKKEJ-GOSISDBHSA-N -1 1 509.496 3.938 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C ZINC000009329347 553242201 /nfs/dbraw/zinc/24/22/01/553242201.db2.gz XKWPQBHSQMKKEJ-SFHVURJKSA-N -1 1 509.496 3.938 50 30 KHEAMM COCc1cc(C)nc(N=NCc2cc(Br)cc(I)c2[O-])c1C#N ZINC000009348342 553244640 /nfs/dbraw/zinc/24/46/40/553244640.db2.gz DVCNOVARLIMJDT-IFRROFPPSA-N -1 1 501.122 3.927 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3cccc(OC)c3)[C@@H]2c2ccc(O)c(OC)c2)nc1C ZINC000009358650 553247754 /nfs/dbraw/zinc/24/77/54/553247754.db2.gz NNBSIAFANNKASH-IBGZPJMESA-N -1 1 510.524 3.744 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2ccccc2F)nc1C ZINC000009359443 553247973 /nfs/dbraw/zinc/24/79/73/553247973.db2.gz OYDPDMTXCRTPIV-LJQANCHMSA-N -1 1 510.499 3.931 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccccc2F)nc1C ZINC000009359444 553247958 /nfs/dbraw/zinc/24/79/58/553247958.db2.gz OYDPDMTXCRTPIV-IBGZPJMESA-N -1 1 510.499 3.931 50 30 KHEAMM COc1ccc(-n2c(=O)[n-]c(=O)c3c2NC(c2ccc(F)cc2)=NC3(C(F)(F)F)C(F)(F)F)cc1 ZINC000012371059 553360280 /nfs/dbraw/zinc/36/02/80/553360280.db2.gz CRSALBOCMFCTER-UHFFFAOYSA-N -1 1 502.346 3.866 50 30 KHEAMM COc1ccc(-n2c(=O)[n-]c(=O)c3c2NC(c2ccccc2F)=NC3(C(F)(F)F)C(F)(F)F)cc1 ZINC000012371060 553360268 /nfs/dbraw/zinc/36/02/68/553360268.db2.gz DJDORZMJHVFRQZ-UHFFFAOYSA-N -1 1 502.346 3.866 50 30 KHEAMM O=C([O-])c1cccc(-c2ccc(C=NN=c3nc(Nc4ccc(F)cc4)[nH]c(N4CCOCC4)n3)o2)c1 ZINC000012428664 553366051 /nfs/dbraw/zinc/36/60/51/553366051.db2.gz VMVCATQONRQMSF-DICXZTSXSA-N -1 1 503.494 3.995 50 30 KHEAMM N#CC(=C([N-]S(=O)(=O)c1cccs1)c1ccccc1)c1nnc(N2CCOCC2)n1-c1ccccc1 ZINC000012559698 1066839394 /nfs/dbraw/zinc/83/93/94/1066839394.db2.gz HMXMSJCUXDFTFY-PDQUCZHJSA-N -1 1 518.624 3.651 50 30 KHEAMM N#CC(=C([N-]S(=O)(=O)c1cccs1)c1ccccc1)c1nnc(N2CCOCC2)n1-c1ccccc1 ZINC000012559700 1066839190 /nfs/dbraw/zinc/83/91/90/1066839190.db2.gz HMXMSJCUXDFTFY-MSTCZHFQSA-N -1 1 518.624 3.651 50 30 KHEAMM O=C1C(=N[N-]c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2cc(Br)ccc2N1CN1CCCCC1 ZINC000015636276 1066857393 /nfs/dbraw/zinc/85/73/93/1066857393.db2.gz BBRZPDWAKAUGDM-NMWGTECJSA-N -1 1 503.313 3.872 50 30 KHEAMM COc1ccc(NS(=O)(=O)c2ccc([N-]N=C3C(=O)Nc4ccc([N+](=O)[O-])cc43)c([N+](=O)[O-])c2)cc1 ZINC000015910700 553540910 /nfs/dbraw/zinc/54/09/10/553540910.db2.gz HUNLYYVYSHSVKC-UHFFFAOYSA-N -1 1 512.460 3.730 50 30 KHEAMM COCc1cc(C)nc(N=NCc2cc(Br)cc(I)c2[O-])c1C#N ZINC000016267714 553558076 /nfs/dbraw/zinc/55/80/76/553558076.db2.gz DVCNOVARLIMJDT-SCDVKCJHSA-N -1 1 501.122 3.927 50 30 KHEAMM CCOC(=O)c1c2cc([O-])c(Br)cc2n(Cc2ccccc2)c1CN1CCN(CC#N)CC1 ZINC000019830808 553622556 /nfs/dbraw/zinc/62/25/56/553622556.db2.gz SHUKUMSOUYJFIY-UHFFFAOYSA-N -1 1 511.420 3.976 50 30 KHEAMM COc1cccc(C2=NC(C(F)(F)F)(C(F)(F)F)c3c(=O)[n-]c(=O)n(-c4ccc(F)cc4)c3N2)c1 ZINC000019848652 553623638 /nfs/dbraw/zinc/62/36/38/553623638.db2.gz CSUDUDQQAODRAZ-UHFFFAOYSA-N -1 1 502.346 3.866 50 30 KHEAMM COc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)c3c(=O)[n-]c(=O)n(-c4ccccc4F)c3N2)cc1 ZINC000020058619 553671587 /nfs/dbraw/zinc/67/15/87/553671587.db2.gz DXRAECSZUPMDPC-UHFFFAOYSA-N -1 1 502.346 3.866 50 30 KHEAMM C=CCn1c(Cc2csc(NC(=O)c3nn(-c4ccccc4Cl)c(C)cc3=O)n2)n[n-]c1=S ZINC000023041887 553768850 /nfs/dbraw/zinc/76/88/50/553768850.db2.gz MWPJFSBBLDZBQJ-UHFFFAOYSA-N -1 1 500.009 3.934 50 30 KHEAMM C=CCn1c(Cc2csc(NC(=O)c3nn(-c4ccc(Cl)cc4)c(C)cc3=O)n2)n[n-]c1=S ZINC000023041893 553768680 /nfs/dbraw/zinc/76/86/80/553768680.db2.gz HUVMLHHSBLCPDJ-UHFFFAOYSA-N -1 1 500.009 3.934 50 30 KHEAMM COc1ccc(/C=N\[N-]S(=O)(=O)c2cc(Cl)ccc2Cl)cc1COc1ccccc1C(N)=O ZINC000032575548 553869308 /nfs/dbraw/zinc/86/93/08/553869308.db2.gz MINHDEOXPXIOEV-ZRGSRPPYSA-N -1 1 508.383 3.992 50 30 KHEAMM CC(=O)[N-]S(=O)(=O)c1ccc(-c2ccc(C=C3C(=O)NN(c4cccc(Br)c4)C3=O)o2)cc1 ZINC000033355640 553935740 /nfs/dbraw/zinc/93/57/40/553935740.db2.gz BIDRLHZIDPNAFX-UNOMPAQXSA-N -1 1 530.356 3.836 50 30 KHEAMM CCOC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(C(=O)OC)cc2)nc1C ZINC000053290417 554331285 /nfs/dbraw/zinc/33/12/85/554331285.db2.gz BDAHZUDDPOPEMJ-NRFANRHFSA-N -1 1 564.572 3.969 50 30 KHEAMM CCOC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(C(=O)OC)cc2)nc1C ZINC000053290421 554331316 /nfs/dbraw/zinc/33/13/16/554331316.db2.gz BDAHZUDDPOPEMJ-OAQYLSRUSA-N -1 1 564.572 3.969 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(OC)cc2)nc1C ZINC000053337150 554342105 /nfs/dbraw/zinc/34/21/05/554342105.db2.gz ZGPRBLITBQBLAD-FQEVSTJZSA-N -1 1 522.535 3.801 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(OC)cc2)nc1C ZINC000053337154 554342016 /nfs/dbraw/zinc/34/20/16/554342016.db2.gz ZGPRBLITBQBLAD-HXUWFJFHSA-N -1 1 522.535 3.801 50 30 KHEAMM CCCCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-])OC(=O)CCCCCCC ZINC000087529240 1066882909 /nfs/dbraw/zinc/88/29/09/1066882909.db2.gz TWOCGGYLNFTSJO-MOPGFXCFSA-N -1 1 511.549 3.708 50 30 in-vitro KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3cccc(OC)c3)[C@H]2c2ccc(C(=O)OC)cc2)nc1C ZINC000097952542 553816691 /nfs/dbraw/zinc/81/66/91/553816691.db2.gz ALKOUDKUZAPSGQ-LJQANCHMSA-N -1 1 522.535 3.816 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3cccc(OC)c3)[C@@H]2c2ccc(C(=O)OC)cc2)nc1C ZINC000097952543 553816667 /nfs/dbraw/zinc/81/66/67/553816667.db2.gz ALKOUDKUZAPSGQ-IBGZPJMESA-N -1 1 522.535 3.816 50 30 KHEAMM COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C([O-])C(=O)N2c2nc(C)c(C(C)=O)s2)cc1 ZINC000097952966 553818186 /nfs/dbraw/zinc/81/81/86/553818186.db2.gz WCNDOUBUVIDJCX-OAQYLSRUSA-N -1 1 534.546 3.995 50 30 KHEAMM COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C([O-])C(=O)N2c2nc(C)c(C(C)=O)s2)cc1 ZINC000097952967 553818192 /nfs/dbraw/zinc/81/81/92/553818192.db2.gz WCNDOUBUVIDJCX-NRFANRHFSA-N -1 1 534.546 3.995 50 30 KHEAMM COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C([O-])C(=O)N2c2nnc(C)s2)cc(Br)c1O ZINC000097968011 553926185 /nfs/dbraw/zinc/92/61/85/553926185.db2.gz JFJBYYJKUDDNLE-GOSISDBHSA-N -1 1 560.382 3.877 50 30 KHEAMM COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C([O-])C(=O)N2c2nnc(C)s2)cc(Br)c1O ZINC000097968012 553926175 /nfs/dbraw/zinc/92/61/75/553926175.db2.gz JFJBYYJKUDDNLE-SFHVURJKSA-N -1 1 560.382 3.877 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(C(=O)OC)cc2)nc1C ZINC000097969731 553944115 /nfs/dbraw/zinc/94/41/15/553944115.db2.gz AAQUXUGRDVNUBC-HXUWFJFHSA-N -1 1 550.545 3.579 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(C(=O)OC)cc2)nc1C ZINC000097969732 553944157 /nfs/dbraw/zinc/94/41/57/553944157.db2.gz AAQUXUGRDVNUBC-FQEVSTJZSA-N -1 1 550.545 3.579 50 30 KHEAMM NC(=S)N/N=C1/c2cc(S(=O)(=O)[N-]c3ccccc3)ccc2-c2ccc(S(=O)(=O)Nc3ccccc3)cc21 ZINC000097986531 554024913 /nfs/dbraw/zinc/02/49/13/554024913.db2.gz MMIHGYJQXUCTAC-UHFFFAOYSA-N -1 1 563.686 3.854 50 30 KHEAMM NC(=S)N/N=C1\c2cc(S(=O)(=O)[N-]c3ccccc3)ccc2-c2ccc(S(=O)(=O)Nc3ccccc3)cc21 ZINC000097986531 554024911 /nfs/dbraw/zinc/02/49/11/554024911.db2.gz MMIHGYJQXUCTAC-UHFFFAOYSA-N -1 1 563.686 3.854 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2cccc(OC)c2OC)nc1C ZINC000098046565 554140731 /nfs/dbraw/zinc/14/07/31/554140731.db2.gz LIBHOQRHXRWPBT-HXUWFJFHSA-N -1 1 552.561 3.809 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2cccc(OC)c2OC)nc1C ZINC000098046566 554140568 /nfs/dbraw/zinc/14/05/68/554140568.db2.gz LIBHOQRHXRWPBT-FQEVSTJZSA-N -1 1 552.561 3.809 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3sc(C)nc3C)[C@H]2c2ccc(C(=O)OC)cc2)nc1C ZINC000098046625 554141491 /nfs/dbraw/zinc/14/14/91/554141491.db2.gz YIRCGCATNXTCFA-MRXNPFEDSA-N -1 1 527.580 3.881 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3sc(C)nc3C)[C@@H]2c2ccc(C(=O)OC)cc2)nc1C ZINC000098046626 554141634 /nfs/dbraw/zinc/14/16/34/554141634.db2.gz YIRCGCATNXTCFA-INIZCTEOSA-N -1 1 527.580 3.881 50 30 KHEAMM C=CCOc1c(I)cc(C=C2SC(=S)[N-]C2=O)cc1I ZINC000100068802 554200586 /nfs/dbraw/zinc/20/05/86/554200586.db2.gz TXBNKEYDLCKYOO-UXBLZVDNSA-N -1 1 529.162 3.949 50 30 KHEAMM COCc1cc(C)nc(N=NCc2cc(I)cc(I)c2[O-])c1C#N ZINC000100176752 554240844 /nfs/dbraw/zinc/24/08/44/554240844.db2.gz NXLSRXQXEGCPTK-IFRROFPPSA-N -1 1 548.122 3.769 50 30 KHEAMM C=CCc1ccccc1OCCOc1c(Br)cc(C=C2C(=O)[N-]C(=S)NC2=O)cc1OCC ZINC000100630138 554435470 /nfs/dbraw/zinc/43/54/70/554435470.db2.gz YBVBXLHZZGBDAD-UHFFFAOYSA-N -1 1 531.428 3.948 50 30 KHEAMM C=CCOC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(C(=O)OC)cc2)nc1C ZINC000101277637 554703895 /nfs/dbraw/zinc/70/38/95/554703895.db2.gz TUJFAYMIRDJOGA-HOGKFDNTSA-N -1 1 576.583 3.978 50 30 KHEAMM C=CCOC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(C(=O)OC)cc2)nc1C ZINC000101277639 554703873 /nfs/dbraw/zinc/70/38/73/554703873.db2.gz TUJFAYMIRDJOGA-MOBKVPTQSA-N -1 1 576.583 3.978 50 30 KHEAMM N#Cc1ccccc1COc1c(I)cc(/C=C2\NC(=O)[N-]C2=O)cc1I ZINC000101665246 554822405 /nfs/dbraw/zinc/82/24/05/554822405.db2.gz BXQOQNPUCAIFFQ-CHHVJCJISA-N -1 1 571.112 3.527 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(OC)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C ZINC000102552131 554962561 /nfs/dbraw/zinc/96/25/61/554962561.db2.gz QRKCSEFXUHXNCE-SELCWUDQSA-N -1 1 509.496 3.781 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C ZINC000102552141 554962535 /nfs/dbraw/zinc/96/25/35/554962535.db2.gz QRKCSEFXUHXNCE-GHNGSUTGSA-N -1 1 509.496 3.781 50 30 KHEAMM COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nnc(C)s2)cc(OC)c1OC ZINC000102588643 554973563 /nfs/dbraw/zinc/97/35/63/554973563.db2.gz SCOCMPBPLMPDFM-WAUVLBAPSA-N -1 1 523.567 3.822 50 30 KHEAMM COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nnc(C)s2)cc(OC)c1OC ZINC000102588649 554973902 /nfs/dbraw/zinc/97/39/02/554973902.db2.gz SCOCMPBPLMPDFM-NSEAICKMSA-N -1 1 523.567 3.822 50 30 KHEAMM COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C([O-])C(=O)N2c2nnc(C)s2)cc(Br)c1O ZINC000102590194 554973877 /nfs/dbraw/zinc/97/38/77/554973877.db2.gz VQSBYYICLNFOHY-SELCWUDQSA-N -1 1 560.382 3.721 50 30 KHEAMM COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C([O-])C(=O)N2c2nnc(C)s2)cc(Br)c1O ZINC000102590203 554973890 /nfs/dbraw/zinc/97/38/90/554973890.db2.gz VQSBYYICLNFOHY-GHNGSUTGSA-N -1 1 560.382 3.721 50 30 KHEAMM COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C([O-])C(=O)N2c2nc(C)c(C(C)=O)s2)cc1 ZINC000102598132 554977464 /nfs/dbraw/zinc/97/74/64/554977464.db2.gz PEZWQVLDSOKLOD-JBCNATCCSA-N -1 1 534.546 3.838 50 30 KHEAMM COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C([O-])C(=O)N2c2nc(C)c(C(C)=O)s2)cc1 ZINC000102598134 554977454 /nfs/dbraw/zinc/97/74/54/554977454.db2.gz PEZWQVLDSOKLOD-MRJHHRETSA-N -1 1 534.546 3.838 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2ccccc2F)nc1C ZINC000102654156 554997627 /nfs/dbraw/zinc/99/76/27/554997627.db2.gz JLLDFYRMMWFVJV-LFVOPCPISA-N -1 1 510.499 3.775 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccccc2F)nc1C ZINC000102654159 554997616 /nfs/dbraw/zinc/99/76/16/554997616.db2.gz JLLDFYRMMWFVJV-WOOAAIBNSA-N -1 1 510.499 3.775 50 30 KHEAMM COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nnc(C)s2)cc(OC)c1OC ZINC000102665050 555001474 /nfs/dbraw/zinc/00/14/74/555001474.db2.gz SCOCMPBPLMPDFM-HDTBSZCESA-N -1 1 523.567 3.822 50 30 KHEAMM COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2c2nnc(C)s2)cc(OC)c1OC ZINC000102665053 555001493 /nfs/dbraw/zinc/00/14/93/555001493.db2.gz SCOCMPBPLMPDFM-HEWWQJFPSA-N -1 1 523.567 3.822 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3cccc(OC)c3)[C@H]2c2cc(OC)ccc2OC)nc1C ZINC000102691707 555008658 /nfs/dbraw/zinc/00/86/58/555008658.db2.gz NIMINMSPHOFTKG-YDJIHCHBSA-N -1 1 524.551 3.890 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3cccc(OC)c3)[C@@H]2c2cc(OC)ccc2OC)nc1C ZINC000102691712 555008625 /nfs/dbraw/zinc/00/86/25/555008625.db2.gz NIMINMSPHOFTKG-NHFXJNLRSA-N -1 1 524.551 3.890 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(OC)cc3C)[C@@H]2c2ccc(O)c(OC)c2)nc1C ZINC000102699373 555012457 /nfs/dbraw/zinc/01/24/57/555012457.db2.gz AKNRMFWZTKVXEM-NHFXJNLRSA-N -1 1 524.551 3.896 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(OC)cc3C)[C@H]2c2ccc(O)c(OC)c2)nc1C ZINC000102699380 555012476 /nfs/dbraw/zinc/01/24/76/555012476.db2.gz AKNRMFWZTKVXEM-YDJIHCHBSA-N -1 1 524.551 3.896 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3cccc(OC)c3)[C@H]2c2cccc(OC)c2OC)nc1C ZINC000102701757 555013064 /nfs/dbraw/zinc/01/30/64/555013064.db2.gz IBBOQBJBKSIHLZ-LFVOPCPISA-N -1 1 524.551 3.890 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3cccc(OC)c3)[C@@H]2c2cccc(OC)c2OC)nc1C ZINC000102701762 555013163 /nfs/dbraw/zinc/01/31/63/555013163.db2.gz IBBOQBJBKSIHLZ-WOOAAIBNSA-N -1 1 524.551 3.890 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3cccc(OC)c3)[C@H]2c2ccc(OC)c(OC)c2)nc1C ZINC000102707008 555015085 /nfs/dbraw/zinc/01/50/85/555015085.db2.gz RLZNMNJPGBTIBB-YDJIHCHBSA-N -1 1 524.551 3.890 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3cccc(OC)c3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C ZINC000102707013 555015374 /nfs/dbraw/zinc/01/53/74/555015374.db2.gz RLZNMNJPGBTIBB-NHFXJNLRSA-N -1 1 524.551 3.890 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3cccc(OC)c3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000102712546 555016941 /nfs/dbraw/zinc/01/69/41/555016941.db2.gz IZRFCHSZJQMKHF-SELCWUDQSA-N -1 1 509.496 3.781 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3cccc(OC)c3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000102712550 555017043 /nfs/dbraw/zinc/01/70/43/555017043.db2.gz IZRFCHSZJQMKHF-GHNGSUTGSA-N -1 1 509.496 3.781 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3cccc(OC)c3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C ZINC000102713255 555017584 /nfs/dbraw/zinc/01/75/84/555017584.db2.gz GUHXNMANVSENPC-SELCWUDQSA-N -1 1 509.496 3.781 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3cccc(OC)c3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C ZINC000102713256 555017708 /nfs/dbraw/zinc/01/77/08/555017708.db2.gz GUHXNMANVSENPC-GHNGSUTGSA-N -1 1 509.496 3.781 50 30 KHEAMM CCOc1cc([C@@H]2C(C(=O)c3cccc(OC)c3)=C([O-])C(=O)N2c2nc(C)c(C(=O)OC)s2)ccc1O ZINC000102713593 555018057 /nfs/dbraw/zinc/01/80/57/555018057.db2.gz GTRYYARHVZPSTM-YDJIHCHBSA-N -1 1 524.551 3.977 50 30 KHEAMM CCOc1cc([C@H]2C(C(=O)c3cccc(OC)c3)=C([O-])C(=O)N2c2nc(C)c(C(=O)OC)s2)ccc1O ZINC000102713599 555017994 /nfs/dbraw/zinc/01/79/94/555017994.db2.gz GTRYYARHVZPSTM-NHFXJNLRSA-N -1 1 524.551 3.977 50 30 KHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC ZINC000102715297 555018663 /nfs/dbraw/zinc/01/86/63/555018663.db2.gz AABMFUVAHJMZJL-HOGKFDNTSA-N -1 1 510.499 3.652 50 30 KHEAMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC ZINC000102715300 555018494 /nfs/dbraw/zinc/01/84/94/555018494.db2.gz AABMFUVAHJMZJL-MOBKVPTQSA-N -1 1 510.499 3.652 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3cccc(OC)c3)[C@H]2c2ccc(C(=O)OC)cc2)nc1C ZINC000102731128 555023752 /nfs/dbraw/zinc/02/37/52/555023752.db2.gz UGOZAUKPDGRGJK-LFVOPCPISA-N -1 1 522.535 3.660 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3cccc(OC)c3)[C@@H]2c2ccc(C(=O)OC)cc2)nc1C ZINC000102731131 555023842 /nfs/dbraw/zinc/02/38/42/555023842.db2.gz UGOZAUKPDGRGJK-WOOAAIBNSA-N -1 1 522.535 3.660 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(O)c(OC)c2)nc1C ZINC000102876763 555106348 /nfs/dbraw/zinc/10/63/48/555106348.db2.gz RZPRCWXFLXIPFH-NHFXJNLRSA-N -1 1 524.551 3.896 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(O)c(OC)c2)nc1C ZINC000102876766 555106668 /nfs/dbraw/zinc/10/66/68/555106668.db2.gz RZPRCWXFLXIPFH-YDJIHCHBSA-N -1 1 524.551 3.896 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000102880265 555109322 /nfs/dbraw/zinc/10/93/22/555109322.db2.gz OMGGICJFXPFVJP-SELCWUDQSA-N -1 1 509.496 3.781 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000102880268 555109300 /nfs/dbraw/zinc/10/93/00/555109300.db2.gz OMGGICJFXPFVJP-GHNGSUTGSA-N -1 1 509.496 3.781 50 30 KHEAMM COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C([O-])C(=O)N2c2ccc(S(N)(=O)=O)cc2)c(OC)c1 ZINC000102884690 555114180 /nfs/dbraw/zinc/11/41/80/555114180.db2.gz GPJOIJUEJFZFRN-HOGKFDNTSA-N -1 1 528.970 3.631 50 30 KHEAMM COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C([O-])C(=O)N2c2ccc(S(N)(=O)=O)cc2)c(OC)c1 ZINC000102884691 555114168 /nfs/dbraw/zinc/11/41/68/555114168.db2.gz GPJOIJUEJFZFRN-MOBKVPTQSA-N -1 1 528.970 3.631 50 30 KHEAMM NS(=O)(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102885921 555116128 /nfs/dbraw/zinc/11/61/28/555116128.db2.gz XNDUOACYUAOEHX-YDJIHCHBSA-N -1 1 513.915 3.522 50 30 KHEAMM NS(=O)(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102885923 555116040 /nfs/dbraw/zinc/11/60/40/555116040.db2.gz XNDUOACYUAOEHX-NHFXJNLRSA-N -1 1 513.915 3.522 50 30 KHEAMM CCOC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(C(=O)OC)cc2)nc1C ZINC000102887990 555120428 /nfs/dbraw/zinc/12/04/28/555120428.db2.gz SJKQZRABJSVNBU-JBCNATCCSA-N -1 1 564.572 3.812 50 30 KHEAMM CCOC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(C(=O)OC)cc2)nc1C ZINC000102887992 555120437 /nfs/dbraw/zinc/12/04/37/555120437.db2.gz SJKQZRABJSVNBU-MRJHHRETSA-N -1 1 564.572 3.812 50 30 KHEAMM COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C([O-])C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1OC ZINC000102888655 555121824 /nfs/dbraw/zinc/12/18/24/555121824.db2.gz MNPCYYGYULXGOJ-HOGKFDNTSA-N -1 1 528.970 3.631 50 30 KHEAMM COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C([O-])C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1OC ZINC000102888657 555121740 /nfs/dbraw/zinc/12/17/40/555121740.db2.gz MNPCYYGYULXGOJ-MOBKVPTQSA-N -1 1 528.970 3.631 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccc(C(=O)OC)cc2)nc1C ZINC000102891177 555126905 /nfs/dbraw/zinc/12/69/05/555126905.db2.gz PWRVPXHKKHTDKJ-HJFSGKHBSA-N -1 1 548.573 3.974 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccc(C(=O)OC)cc2)nc1C ZINC000102891180 555126899 /nfs/dbraw/zinc/12/68/99/555126899.db2.gz PWRVPXHKKHTDKJ-RQBWANKVSA-N -1 1 548.573 3.974 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(C(=O)OC)cc2)nc1C ZINC000102891182 555126819 /nfs/dbraw/zinc/12/68/19/555126819.db2.gz PWRVPXHKKHTDKJ-IWUDECAASA-N -1 1 548.573 3.974 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@@H]2c2ccc(C(=O)OC)cc2)nc1C ZINC000102891184 555126854 /nfs/dbraw/zinc/12/68/54/555126854.db2.gz PWRVPXHKKHTDKJ-CGOGNACUSA-N -1 1 548.573 3.974 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(OC)cc2)nc1C ZINC000102894790 555132942 /nfs/dbraw/zinc/13/29/42/555132942.db2.gz JPJYKEIPYNLWRM-YDJIHCHBSA-N -1 1 522.535 3.644 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(OC)cc2)nc1C ZINC000102894792 555132848 /nfs/dbraw/zinc/13/28/48/555132848.db2.gz JPJYKEIPYNLWRM-NHFXJNLRSA-N -1 1 522.535 3.644 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3cccc(OC)c3)[C@H]2c2ccc(O)c(OC)c2)nc1C ZINC000102896098 555135786 /nfs/dbraw/zinc/13/57/86/555135786.db2.gz WOXSEPRDQPKXMR-LFVOPCPISA-N -1 1 510.524 3.587 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3cccc(OC)c3)[C@@H]2c2ccc(O)c(OC)c2)nc1C ZINC000102896100 555135738 /nfs/dbraw/zinc/13/57/38/555135738.db2.gz WOXSEPRDQPKXMR-WOOAAIBNSA-N -1 1 510.524 3.587 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@H]2c2ccc(OC)c(OC)c2)nc1C ZINC000102929112 555154851 /nfs/dbraw/zinc/15/48/51/555154851.db2.gz BUQVBYMFXDADEU-GROYHEBESA-N -1 1 500.554 3.943 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C ZINC000102929113 555154858 /nfs/dbraw/zinc/15/48/58/555154858.db2.gz BUQVBYMFXDADEU-HVESIFNPSA-N -1 1 500.554 3.943 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@H]2c2cccc(OC)c2OC)nc1C ZINC000102931669 555159252 /nfs/dbraw/zinc/15/92/52/555159252.db2.gz LWIJWYMJJFJDDF-IBOXJLQUSA-N -1 1 500.554 3.943 50 30 KHEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@@H]2c2cccc(OC)c2OC)nc1C ZINC000102931671 555159226 /nfs/dbraw/zinc/15/92/26/555159226.db2.gz LWIJWYMJJFJDDF-UYTDBDHRSA-N -1 1 500.554 3.943 50 30 KHEAMM N#CC(=C([N-]S(=O)(=O)c1cccs1)c1ccccc1)c1nnc(N2CCOCC2)n1-c1ccccc1 ZINC000102941010 555169892 /nfs/dbraw/zinc/16/98/92/555169892.db2.gz HMXMSJCUXDFTFY-HUXMSJMZSA-N -1 1 518.624 3.651 50 30 KHEAMM N#CC(=C([N-]S(=O)(=O)c1cccs1)c1ccccc1)c1nnc(N2CCOCC2)n1-c1ccccc1 ZINC000102941014 555169906 /nfs/dbraw/zinc/16/99/06/555169906.db2.gz HMXMSJCUXDFTFY-GCRDSSSXSA-N -1 1 518.624 3.651 50 30 KHEAMM O=C1Nc2ccc(Br)cc2C1=NNc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1[N+](=O)[O-] ZINC000102983536 555189527 /nfs/dbraw/zinc/18/95/27/555189527.db2.gz JPFDXBOHKKDJNS-UHFFFAOYSA-N -1 1 516.333 3.926 50 30 KHEAMM O=[N+]([O-])c1cccc(Nc2nc(N=NCc3cc(I)cc(I)c3[O-])nc(N3CCOCC3)n2)c1 ZINC000150350232 571461716 /nfs/dbraw/zinc/46/17/16/571461716.db2.gz XOBJJGALAWKAHM-FOKLQQMPSA-N -1 1 688.224 3.721 50 30 KHEAMM Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1O)C(=CNNC(N)=S)C(=O)C(=O)C3C(C)C)C(=CNNC(N)=S)C(=O)C(=O)C2C(C)C ZINC000150478338 571511453 /nfs/dbraw/zinc/51/14/53/571511453.db2.gz CKQIZCVFSXMOME-XFQWXJFMSA-N -1 1 664.810 3.755 50 30 KHEAMM C#CCOc1cc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)ccc1OC ZINC000217881994 1066515005 /nfs/dbraw/zinc/51/50/05/1066515005.db2.gz QCQLRLDENDSITF-HNNXBMFYSA-N -1 1 516.458 3.744 50 30 KHEAMM C#CCOc1cc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)ccc1OC ZINC000217882074 1066514960 /nfs/dbraw/zinc/51/49/60/1066514960.db2.gz QCQLRLDENDSITF-OAHLLOKOSA-N -1 1 516.458 3.744 50 30 KHEAMM C=C(C)COc1ccc([C@@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c([O-])nc3ccccn3c2=O)cc1 ZINC000230469725 572186599 /nfs/dbraw/zinc/18/65/99/572186599.db2.gz DPDHWSSLKFVVCA-JOCHJYFZSA-N -1 1 515.566 3.647 50 30 KHEAMM C=C(C)COc1ccc([C@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c([O-])nc3ccccn3c2=O)cc1 ZINC000230469763 572186517 /nfs/dbraw/zinc/18/65/17/572186517.db2.gz DPDHWSSLKFVVCA-QFIPXVFZSA-N -1 1 515.566 3.647 50 30 KHEAMM [O-]c1c(I)cc(I)cc1CN=Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1 ZINC000252643254 572272484 /nfs/dbraw/zinc/27/24/84/572272484.db2.gz ZTQBURYMZOHTMG-UHFFFAOYSA-N -1 1 643.227 3.813 50 30 KHEAMM C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc([O-])c(Br)c4)c(=O)n32)cc1 ZINC000252675577 572279295 /nfs/dbraw/zinc/27/92/95/572279295.db2.gz UKMYYFVAPZGWGM-HSZRJFAPSA-N -1 1 555.450 3.831 50 30 KHEAMM C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc([O-])c(Br)c4)c(=O)n32)cc1 ZINC000252675578 572279318 /nfs/dbraw/zinc/27/93/18/572279318.db2.gz UKMYYFVAPZGWGM-QHCPKHFHSA-N -1 1 555.450 3.831 50 30 KHEAMM CCOc1ccc(CN=Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)[O-])cc2[N+](=O)[O-])cc1OC ZINC000253986939 1066843015 /nfs/dbraw/zinc/84/30/15/1066843015.db2.gz PTPFJIISVDSMKY-UHFFFAOYSA-N -1 1 514.516 3.947 50 30 KHEAMM CCOc1cccc(CN=Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)[O-])cc2[N+](=O)[O-])c1O ZINC000254036095 1066843055 /nfs/dbraw/zinc/84/30/55/1066843055.db2.gz YNLSHXXLIGTJNZ-UHFFFAOYSA-N -1 1 500.489 3.644 50 30 KHEAMM COc1ccc([N-]S(=O)(=O)c2ccc(N=NCc3cc(OC)c(OC(C)=O)c(OC)c3)c([N+](=O)[O-])c2)cc1 ZINC000254303553 1066843520 /nfs/dbraw/zinc/84/35/20/1066843520.db2.gz VKGDANHSSKUXOU-UHFFFAOYSA-N -1 1 544.542 3.793 50 30 KHEAMM COc1ccc([N-]S(=O)(=O)c2ccc(N=NCc3c(OC)cc(OC)cc3OC)c([N+](=O)[O-])c2)cc1 ZINC000254380992 1066844745 /nfs/dbraw/zinc/84/47/45/1066844745.db2.gz QMTIERNIHMGKDG-UHFFFAOYSA-N -1 1 516.532 3.876 50 30 KHEAMM CC(=O)Nc1cccc(C(C)N=Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)[O-])cc2[N+](=O)[O-])c1 ZINC000254432587 1066845866 /nfs/dbraw/zinc/84/58/66/1066845866.db2.gz RCPXTMJATMJAEE-UHFFFAOYSA-N -1 1 511.516 3.888 50 30 KHEAMM COc1ccc(CCN=c2scc(-c3ccc([O-])c(C(N)=O)c3)n2N=Cc2ccc3c(c2)OCCO3)cc1OC ZINC000254443354 1066845810 /nfs/dbraw/zinc/84/58/10/1066845810.db2.gz LROWIGWAHRLIPG-UHFFFAOYSA-N -1 1 560.632 3.835 50 30 KHEAMM COc1ccc(CN=Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)[O-])cc2[N+](=O)[O-])c(OC)c1OC ZINC000254489516 1066847024 /nfs/dbraw/zinc/84/70/24/1066847024.db2.gz XAUHXNNARKWGMV-UHFFFAOYSA-N -1 1 530.515 3.566 50 30 KHEAMM NS(=O)(=O)c1ccc(-c2ccc(CN=Nc3ccc(S(=O)(=O)[N-]c4ccccc4)cc3[N+](=O)[O-])o2)cc1 ZINC000254491819 1066847316 /nfs/dbraw/zinc/84/73/16/1066847316.db2.gz OBHQGABQDHWLME-UHFFFAOYSA-N -1 1 541.567 3.749 50 30 KHEAMM COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1[N-][NH+]=Cc1ccc(N2CCOCC2)cc1 ZINC000254493966 1066847468 /nfs/dbraw/zinc/84/74/68/1066847468.db2.gz UCYPVHQUCMZBRJ-UHFFFAOYSA-N -1 1 511.560 3.687 50 30 KHEAMM COCCn1c(C)cc(CN=Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)[O-])cc2[N+](=O)[O-])c1C ZINC000254546380 1066848104 /nfs/dbraw/zinc/84/81/04/1066848104.db2.gz SOMHQZVSPLMBJT-UHFFFAOYSA-N -1 1 515.548 3.605 50 30 KHEAMM COc1ccc([N-]S(=O)(=O)c2ccc(N=NCc3ccc(OC)c(OC)c3OC)c([N+](=O)[O-])c2)cc1 ZINC000254557752 1066848036 /nfs/dbraw/zinc/84/80/36/1066848036.db2.gz RGDCECBTFWMFBH-UHFFFAOYSA-N -1 1 516.532 3.876 50 30 KHEAMM CCOC(=O)C(=N[N-]c1sc(C(=O)OCC)c(C)c1C(=O)OCC)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000254614748 1066849133 /nfs/dbraw/zinc/84/91/33/1066849133.db2.gz 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