smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1c2c(c(Br)c(Br)c(Br)c2Br)C(=O)N1c1c[nH]c(=O)[n-]c1=O ZINC000000713493 551533611 /nfs/dbraw/zinc/53/36/11/551533611.db2.gz FYOQZRTVNTVPOB-UHFFFAOYSA-N -1 3 572.789 2.914 50 0 KFAAHM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3[O-])c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000001195567 551622603 /nfs/dbraw/zinc/62/26/03/551622603.db2.gz AAEPTFHTHHQVCA-LYFUXTGPSA-N -1 3 543.395 2.995 50 0 KFAAHM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3[O-])c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 ZINC000001195571 551622695 /nfs/dbraw/zinc/62/26/95/551622695.db2.gz AAEPTFHTHHQVCA-BYHQVZLYSA-N -1 3 543.395 2.995 50 0 KFAAHM COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c([O-])c(OC)c3)c(=O)n2[C@@H]1c1ccccc1 ZINC000001206020 551624413 /nfs/dbraw/zinc/62/44/13/551624413.db2.gz ONFQEAVTZHNONG-DPWKNNTCSA-N -1 3 515.385 2.885 50 0 KFAAHM COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c([O-])c(OC)c3)c(=O)n2[C@H]1c1ccccc1 ZINC000001206023 551624444 /nfs/dbraw/zinc/62/44/44/551624444.db2.gz ONFQEAVTZHNONG-XGHXRCDJSA-N -1 3 515.385 2.885 50 0 KFAAHM COc1cc(S(=O)(=O)NCc2ccccc2)c(S(=O)(=O)[N-]Cc2ccccc2)c(OC)c1OC ZINC000001426090 551669410 /nfs/dbraw/zinc/66/94/10/551669410.db2.gz BZCCVKUQTJNTDG-UHFFFAOYSA-N -1 3 506.602 2.669 50 0 KFAAHM O=C1Nc2c(c(=O)[nH]c(=O)n2-c2ccc(Cl)cc2)[C@@]1([N-]S(=O)(=O)c1ccc(Cl)cc1)C(F)(F)F ZINC000001854197 551716022 /nfs/dbraw/zinc/71/60/22/551716022.db2.gz FIEUJDURIJJHOP-SFHVURJKSA-N -1 3 535.287 2.521 50 0 KFAAHM O=C1Nc2c(c(=O)[nH]c(=O)n2-c2ccc(Cl)cc2)[C@]1([N-]S(=O)(=O)c1ccc(Cl)cc1)C(F)(F)F ZINC000001854199 551716218 /nfs/dbraw/zinc/71/62/18/551716218.db2.gz FIEUJDURIJJHOP-GOSISDBHSA-N -1 3 535.287 2.521 50 0 KFAAHM CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)ccc1OCC)[n-]c2=O ZINC000002126313 551772058 /nfs/dbraw/zinc/77/20/58/551772058.db2.gz STQIWWNMIGLZGK-MSOLQXFVSA-N -1 3 564.668 2.645 50 0 biogenic KFAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c(=O)[nH]c(=O)n(-c2ccc(I)cc2)c1[O-] ZINC000002128847 551772451 /nfs/dbraw/zinc/77/24/51/551772451.db2.gz QHNXHVXFYWIWDC-LJQANCHMSA-N -1 3 530.322 2.561 50 0 biogenic KFAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c(=O)[nH]c(=O)n(-c2ccc(I)cc2)c1[O-] ZINC000002128848 551772440 /nfs/dbraw/zinc/77/24/40/551772440.db2.gz QHNXHVXFYWIWDC-IBGZPJMESA-N -1 3 530.322 2.561 50 0 biogenic KFAAHM O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2Cc1ccco1)c1ccc(Cl)cc1Cl ZINC000002233761 552082461 /nfs/dbraw/zinc/08/24/61/552082461.db2.gz SPMSQIMLZOOLPG-GOSISDBHSA-N -1 3 503.220 2.624 50 0 KFAAHM O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2Cc1ccco1)c1ccc(Cl)cc1Cl ZINC000002594198 552134015 /nfs/dbraw/zinc/13/40/15/552134015.db2.gz SPMSQIMLZOOLPG-SFHVURJKSA-N -1 3 503.220 2.624 50 0 KFAAHM CCOC(=O)c1sc2nc(COC(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)[n-]c(=O)c2c1C ZINC000002615872 552136766 /nfs/dbraw/zinc/13/67/66/552136766.db2.gz UNTJPGXINBLEAC-UHFFFAOYSA-N -1 3 507.590 2.857 50 0 KFAAHM CCOc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)ccc2C)cc1 ZINC000002645905 552144890 /nfs/dbraw/zinc/14/48/90/552144890.db2.gz USLSPPAHEKGXHO-UHFFFAOYSA-N -1 3 517.629 2.814 50 0 KFAAHM NS(=O)(=O)c1ccc(-n2ncc3c2nc(SCC(=O)Nc2ccccc2C(F)(F)F)[n-]c3=O)cc1 ZINC000002718467 552163480 /nfs/dbraw/zinc/16/34/80/552163480.db2.gz BESDJYXWZUXVIW-UHFFFAOYSA-N -1 3 524.506 2.506 50 0 KFAAHM COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(-c3ccc(Cl)s3)o2)cc1 ZINC000002723590 552165861 /nfs/dbraw/zinc/16/58/61/552165861.db2.gz WBOZGIAHBNAZQW-UHFFFAOYSA-N -1 3 500.986 2.987 50 0 KFAAHM COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)[C@]1([N-]S(=O)(=O)c1ccc(NC(C)=O)cc1)C(F)(F)F ZINC000002867222 552206145 /nfs/dbraw/zinc/20/61/45/552206145.db2.gz BNYFWRZXGRHERS-QHCPKHFHSA-N -1 3 539.532 2.756 50 0 KFAAHM COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)[C@@]1([N-]S(=O)(=O)c1ccc(NC(C)=O)cc1)C(F)(F)F ZINC000002867223 552206131 /nfs/dbraw/zinc/20/61/31/552206131.db2.gz BNYFWRZXGRHERS-HSZRJFAPSA-N -1 3 539.532 2.756 50 0 KFAAHM COc1ccc([N-]S(=O)(=O)c2ccc(O)c(C(=O)OCC(=O)Nc3ccc4c(c3)OCO4)c2)cc1 ZINC000003259594 552325567 /nfs/dbraw/zinc/32/55/67/552325567.db2.gz FHPWGWZWRWGWQD-UHFFFAOYSA-N -1 3 500.485 2.726 50 0 KFAAHM C[C@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)OCC(=O)Nc1nc(-c2ccccc2)cs1 ZINC000003278381 552334887 /nfs/dbraw/zinc/33/48/87/552334887.db2.gz QGFXQWIDGNGHMR-LBPRGKRZSA-N -1 3 503.587 2.664 50 0 KFAAHM C[C@@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)OCC(=O)Nc1nc(-c2ccccc2)cs1 ZINC000003278383 552334890 /nfs/dbraw/zinc/33/48/90/552334890.db2.gz QGFXQWIDGNGHMR-GFCCVEGCSA-N -1 3 503.587 2.664 50 0 KFAAHM Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)[N-]Cc4ccco4)c3)CC2)cc1 ZINC000003314535 552353216 /nfs/dbraw/zinc/35/32/16/552353216.db2.gz JEZUICUHNOGAIU-UHFFFAOYSA-N -1 3 538.047 2.867 50 0 KFAAHM COCCN(C(=O)CSc1nnc([N-]c2ccccc2F)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000003333631 552360364 /nfs/dbraw/zinc/36/03/64/552360364.db2.gz RBCNVNKNRNRHIL-UHFFFAOYSA-N -1 3 557.633 2.673 50 0 KFAAHM COCCn1c(N)c(N(Cc2ccccc2)C(=O)CCCOc2ccc(Br)cc2)c(=O)[n-]c1=O ZINC000003348552 552366288 /nfs/dbraw/zinc/36/62/88/552366288.db2.gz WJSXELPOQMCIBE-UHFFFAOYSA-N -1 3 531.407 2.920 50 0 KFAAHM COc1ccc(CCN2C(=O)N[C@]([N-]S(=O)(=O)c3ccc(Cl)cc3)(C(F)(F)F)C2=O)cc1OC ZINC000003626786 552395835 /nfs/dbraw/zinc/39/58/35/552395835.db2.gz JIFMMPVLJWSYQI-LJQANCHMSA-N -1 3 521.901 2.893 50 0 KFAAHM COc1ccc(CCN2C(=O)N[C@@]([N-]S(=O)(=O)c3ccc(Cl)cc3)(C(F)(F)F)C2=O)cc1OC ZINC000003626788 552395796 /nfs/dbraw/zinc/39/57/96/552395796.db2.gz JIFMMPVLJWSYQI-IBGZPJMESA-N -1 3 521.901 2.893 50 0 KFAAHM NC(=O)C1(N2CCCCC2)CCN(C(=O)CCCCCn2c(=O)c3cc(N4CCOCC4)ccc3[n-]c2=S)CC1 ZINC000004019722 552429749 /nfs/dbraw/zinc/42/97/49/552429749.db2.gz HKRYQZDDTTWWSI-UHFFFAOYSA-N -1 3 570.760 2.788 50 0 KFAAHM NC(=O)C1(N2CCCCC2)CCN(C(=O)CCCCCn2c(=O)c3cc4c(cc3[n-]c2=S)OCO4)CC1 ZINC000004019728 552429740 /nfs/dbraw/zinc/42/97/40/552429740.db2.gz YEIJDHPPNIGRTI-UHFFFAOYSA-N -1 3 529.663 2.681 50 0 KFAAHM CCN(Cc1ccccc1)C(=O)c1cnc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1[O-] ZINC000006181050 552561183 /nfs/dbraw/zinc/56/11/83/552561183.db2.gz UQUXQYXNTNUHTK-UHFFFAOYSA-N -1 3 511.600 2.718 50 0 KFAAHM CCOc1ccccc1N(C)S(=O)(=O)c1ccc2ncc(C(=O)N3CCC4(CC3)OCCO4)c([O-])c2c1 ZINC000006181173 552561204 /nfs/dbraw/zinc/56/12/04/552561204.db2.gz COGMQMGOSFFEEJ-UHFFFAOYSA-N -1 3 527.599 2.731 50 0 KFAAHM CCOC(=O)N1CCN(C(=O)c2cnc3ccc(S(=O)(=O)N(C)c4ccc(CC)cc4)cc3c2[O-])CC1 ZINC000006181208 552561265 /nfs/dbraw/zinc/56/12/65/552561265.db2.gz JHHHOPVSAJAPJM-UHFFFAOYSA-N -1 3 526.615 2.830 50 0 KFAAHM COCCN(CCOC)C(=O)c1cnc2ccc(S(=O)(=O)N(C)c3ccc(Cl)cc3)cc2c1[O-] ZINC000006181231 552561135 /nfs/dbraw/zinc/56/11/35/552561135.db2.gz BUVPRAGEAOGNFB-UHFFFAOYSA-N -1 3 507.996 2.742 50 0 KFAAHM COCCN(CCOC)C(=O)c1cnc2ccc(S(=O)(=O)N(C)c3ccc(Br)cc3)cc2c1[O-] ZINC000006181241 552561149 /nfs/dbraw/zinc/56/11/49/552561149.db2.gz XXBWXALMQKTSTP-UHFFFAOYSA-N -1 3 552.447 2.851 50 0 KFAAHM CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc2ncc(C(=O)N3CCC4(CC3)OCCO4)c([O-])c2c1 ZINC000006181249 552561773 /nfs/dbraw/zinc/56/17/73/552561773.db2.gz WTXHYCKTXIFHDQ-UHFFFAOYSA-N -1 3 517.991 2.986 50 0 KFAAHM Cc1ccc(C)c(N(C)S(=O)(=O)c2ccc3ncc(C(=O)N4CCC5(CC4)OCCO5)c([O-])c3c2)c1 ZINC000006181338 552561760 /nfs/dbraw/zinc/56/17/60/552561760.db2.gz DKIWVULNFXHGLU-UHFFFAOYSA-N -1 3 511.600 2.949 50 0 KFAAHM CCOC(=O)N1CCN(C(=O)c2cnc3ccc(S(=O)(=O)N(CC)c4ccc(F)cc4)cc3c2[O-])CC1 ZINC000006181356 552561674 /nfs/dbraw/zinc/56/16/74/552561674.db2.gz REUSUGLWDYTWBN-UHFFFAOYSA-N -1 3 530.578 2.797 50 0 KFAAHM CCOC(=O)N1CCN(C(=O)c2cnc3ccc(S(=O)(=O)N(C)c4ccccc4CC)cc3c2[O-])CC1 ZINC000006296648 552579108 /nfs/dbraw/zinc/57/91/08/552579108.db2.gz XJUCXJNXBFUZCN-UHFFFAOYSA-N -1 3 526.615 2.830 50 0 KFAAHM CCOC(=O)N1CCN(C(=O)c2cnc3ccc(S(=O)(=O)N(C)c4ccc(OCC)cc4)cc3c2[O-])CC1 ZINC000006296670 552579030 /nfs/dbraw/zinc/57/90/30/552579030.db2.gz PUMVFSXCHXKPFR-UHFFFAOYSA-N -1 3 542.614 2.666 50 0 KFAAHM COCCCNC(=O)c1cnc2ccc(S(=O)(=O)N(C)c3ccc(Br)cc3)cc2c1[O-] ZINC000006296747 552579388 /nfs/dbraw/zinc/57/93/88/552579388.db2.gz KYIYVGLQDGVEDC-UHFFFAOYSA-N -1 3 508.394 2.882 50 0 KFAAHM CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc2ncc(C(=O)N3CCOCC3)c([O-])c2c1 ZINC000006296758 552579355 /nfs/dbraw/zinc/57/93/55/552579355.db2.gz HUIJNMGQDDJEJW-UHFFFAOYSA-N -1 3 506.378 2.588 50 0 KFAAHM CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=O)Cc3ccc4ncccc4c3)c([O-])c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000008399556 553001584 /nfs/dbraw/zinc/00/15/84/553001584.db2.gz LZIVYAKKXSTFNT-PXPWAULYSA-N -1 3 609.584 2.828 50 0 KFAAHM CCOC(=O)[N-]C(=O)c1cc2cc(I)cc(I)c2oc1=O ZINC000008431333 553022956 /nfs/dbraw/zinc/02/29/56/553022956.db2.gz RTBPSFSRDGCEBT-UHFFFAOYSA-N -1 3 513.025 2.889 50 0 KFAAHM Cc1cc(C)cc(N(CC(=O)Nc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)c1 ZINC000008598132 553094644 /nfs/dbraw/zinc/09/46/44/553094644.db2.gz JNLTTXGWMOENEG-UHFFFAOYSA-N -1 3 510.494 2.841 50 0 KFAAHM COC(=O)c1ccc(Cn2nnc3c2nc([C@@H]2CCCN(S(=O)(=O)c4cccc(Cl)c4)C2)[n-]c3=O)cc1 ZINC000008611574 553101406 /nfs/dbraw/zinc/10/14/06/553101406.db2.gz VCHWHWUAELGUDH-QGZVFWFLSA-N -1 3 543.005 2.984 50 0 KFAAHM COC(=O)c1ccc(Cn2nnc3c2nc([C@H]2CCCN(S(=O)(=O)c4cccc(Cl)c4)C2)[n-]c3=O)cc1 ZINC000008611576 553101366 /nfs/dbraw/zinc/10/13/66/553101366.db2.gz VCHWHWUAELGUDH-KRWDZBQOSA-N -1 3 543.005 2.984 50 0 KFAAHM COC(=O)c1ccc(Cn2nnc3c2nc([C@@H]2CCCN(S(=O)(=O)c4ccccc4Cl)C2)[n-]c3=O)cc1 ZINC000008612799 553101757 /nfs/dbraw/zinc/10/17/57/553101757.db2.gz VKISDAXOKVIEMS-QGZVFWFLSA-N -1 3 543.005 2.984 50 0 KFAAHM COC(=O)c1ccc(Cn2nnc3c2nc([C@H]2CCCN(S(=O)(=O)c4ccccc4Cl)C2)[n-]c3=O)cc1 ZINC000008612802 553101761 /nfs/dbraw/zinc/10/17/61/553101761.db2.gz VKISDAXOKVIEMS-KRWDZBQOSA-N -1 3 543.005 2.984 50 0 KFAAHM CCN1CCC[C@@H]1CNC(=O)c1ccc(N2CCOCC2)c([N-]S(=O)(=O)c2ccc(OC)cc2)c1 ZINC000008811782 553149357 /nfs/dbraw/zinc/14/93/57/553149357.db2.gz LRBWIOLDBNCLSG-HXUWFJFHSA-N -1 3 502.637 2.547 50 0 KFAAHM CCN1CCC[C@H]1CNC(=O)c1ccc(N2CCOCC2)c([N-]S(=O)(=O)c2ccc(OC)cc2)c1 ZINC000008811784 553149317 /nfs/dbraw/zinc/14/93/17/553149317.db2.gz LRBWIOLDBNCLSG-FQEVSTJZSA-N -1 3 502.637 2.547 50 0 KFAAHM CCOc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)cc2)cc1 ZINC000008815834 553151844 /nfs/dbraw/zinc/15/18/44/553151844.db2.gz NLYSUQCLTTXRLU-UHFFFAOYSA-N -1 3 515.569 2.669 50 0 KFAAHM O=C([N-]c1nnc(CCOCCOCCc2nnc(NC(=O)c3ccco3)s2)s1)c1ccco1 ZINC000008828594 553157196 /nfs/dbraw/zinc/15/71/96/553157196.db2.gz RJCNKATULNIQMM-UHFFFAOYSA-N -1 3 504.550 2.899 50 0 KFAAHM CCOc1ccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCC(=O)Nc2ccc(CC)cc2)cc1 ZINC000009382020 553252946 /nfs/dbraw/zinc/25/29/46/553252946.db2.gz FXDZZXMBNYAFPG-UHFFFAOYSA-N -1 3 506.588 2.927 50 0 KFAAHM COc1ccc(-c2nnc([N-]C(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)o2)c(OC)c1 ZINC000009412816 553257859 /nfs/dbraw/zinc/25/78/59/553257859.db2.gz YTDWMLBHSXUVAI-GJZGRUSLSA-N -1 3 502.549 2.804 50 0 KFAAHM COc1ccc(-c2nnc([N-]C(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)o2)c(OC)c1 ZINC000009412820 553257877 /nfs/dbraw/zinc/25/78/77/553257877.db2.gz YTDWMLBHSXUVAI-HUUCEWRRSA-N -1 3 502.549 2.804 50 0 KFAAHM COC(=O)c1cc(NC(=O)CSc2nc3n[n-]cc3c(=O)n2-c2ccccc2C)cc(C(=O)OC)c1 ZINC000009490048 553273571 /nfs/dbraw/zinc/27/35/71/553273571.db2.gz CRZGMVBAHXLLEJ-UHFFFAOYSA-N -1 3 507.528 2.721 50 0 KFAAHM COC(=O)c1cc(NC(=O)CSc2nc3[n-]ncc3c(=O)n2-c2ccccc2C)cc(C(=O)OC)c1 ZINC000009490048 553273569 /nfs/dbraw/zinc/27/35/69/553273569.db2.gz CRZGMVBAHXLLEJ-UHFFFAOYSA-N -1 3 507.528 2.721 50 0 KFAAHM CCOC(=O)N1CCN(C(=O)c2cnc3ccc(S(=O)(=O)N(C)c4ccc(C)c(C)c4)cc3c2[O-])CC1 ZINC000009490551 553273910 /nfs/dbraw/zinc/27/39/10/553273910.db2.gz RGNMFUCOCLCMIX-UHFFFAOYSA-N -1 3 526.615 2.884 50 0 KFAAHM CCOC(=O)N1CCN(C(=O)c2cnc3ccc(S(=O)(=O)N(C)c4cc(C)ccc4C)cc3c2[O-])CC1 ZINC000009490569 553273915 /nfs/dbraw/zinc/27/39/15/553273915.db2.gz XSSVICMZGAWONK-UHFFFAOYSA-N -1 3 526.615 2.884 50 0 KFAAHM CCOC(=O)N1CCN(C(=O)c2cnc3ccc(S(=O)(=O)N(C)c4ccccc4C)cc3c2[O-])CC1 ZINC000009490573 553273931 /nfs/dbraw/zinc/27/39/31/553273931.db2.gz ZGWCVHQEYQORDV-UHFFFAOYSA-N -1 3 512.588 2.576 50 0 KFAAHM CCOC(=O)N1CCN(C(=O)c2cnc3ccc(S(=O)(=O)N(C)c4cccc(C)c4)cc3c2[O-])CC1 ZINC000009543264 553277968 /nfs/dbraw/zinc/27/79/68/553277968.db2.gz SUEOLPHUAOSAAP-UHFFFAOYSA-N -1 3 512.588 2.576 50 0 KFAAHM O=C(C1CCC(C[N-]S(=O)(=O)c2ccc(Br)s2)CC1)N1CCC2(CC1)OCCO2 ZINC000009559557 553280078 /nfs/dbraw/zinc/28/00/78/553280078.db2.gz MEZZNKCIYWFLKS-UHFFFAOYSA-N -1 3 507.472 2.961 50 0 KFAAHM COc1ccc(NC(=O)[C@@H](c2ccc(OC)cc2)N(Cc2ccco2)C(=O)C[C@H]2NC(=O)[N-]C2=O)cc1 ZINC000009601422 553286576 /nfs/dbraw/zinc/28/65/76/553286576.db2.gz QYOLBTBPLYDETO-FYYLOGMGSA-N -1 3 506.515 2.604 50 0 KFAAHM CCOC(=O)c1oc2ccc(S(=O)(=O)[N-]c3cc4c(cc3Cl)n(C)c(=O)c(=O)n4C)cc2c1C ZINC000009689045 553297432 /nfs/dbraw/zinc/29/74/32/553297432.db2.gz WPOJOOFBWFPPIV-UHFFFAOYSA-N -1 3 505.936 2.923 50 0 KFAAHM 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O=C(COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)Nc1ccccc1[O-] ZINC000032925313 553876461 /nfs/dbraw/zinc/87/64/61/553876461.db2.gz LNDZTRACLDBZMW-UHFFFAOYSA-N -1 3 513.547 2.838 50 0 KFAAHM COc1ccc([C@@H](CNC(=O)CC[N-]S(=O)(=O)c2ccccc2C(F)(F)F)N2CCOCC2)cc1 ZINC000032969186 553882904 /nfs/dbraw/zinc/88/29/04/553882904.db2.gz PVCCCORJEFPTFT-HXUWFJFHSA-N -1 3 515.554 2.572 50 0 KFAAHM COc1ccc([C@H](CNC(=O)CC[N-]S(=O)(=O)c2ccccc2C(F)(F)F)N2CCOCC2)cc1 ZINC000032969188 553882946 /nfs/dbraw/zinc/88/29/46/553882946.db2.gz PVCCCORJEFPTFT-FQEVSTJZSA-N -1 3 515.554 2.572 50 0 KFAAHM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)CN3C(=O)NC4(CCCCC4)C3=O)ccc2C)cc1 ZINC000032999843 553887801 /nfs/dbraw/zinc/88/78/01/553887801.db2.gz GQYDWPZPCJWYEM-UHFFFAOYSA-N -1 3 500.577 2.998 50 0 KFAAHM O=C(c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccccc2)c1)N1CCN(c2ccccc2)CC1 ZINC000033033027 553891866 /nfs/dbraw/zinc/89/18/66/553891866.db2.gz AISYMZGOBBYYMB-UHFFFAOYSA-N -1 3 505.644 2.859 50 0 KFAAHM COc1ccc(OC)c(S(=O)(=O)[N-]c2cc(C(=O)N3CCC(C)CC3)ccc2N2CCNCC2)c1 ZINC000033033233 553892098 /nfs/dbraw/zinc/89/20/98/553892098.db2.gz YDYLHOULPDQSES-UHFFFAOYSA-N -1 3 502.637 2.786 50 0 KFAAHM COc1ccc(OC)c(S(=O)(=O)[N-]c2cc(C(=O)N3CCC[C@@H](C)C3)ccc2N2CCNCC2)c1 ZINC000033033241 553892084 /nfs/dbraw/zinc/89/20/84/553892084.db2.gz SFTRUFCCCAXZLI-GOSISDBHSA-N -1 3 502.637 2.786 50 0 KFAAHM COc1ccc(OC)c(S(=O)(=O)[N-]c2cc(C(=O)N3CCC[C@H](C)C3)ccc2N2CCNCC2)c1 ZINC000033033242 553892070 /nfs/dbraw/zinc/89/20/70/553892070.db2.gz SFTRUFCCCAXZLI-SFHVURJKSA-N -1 3 502.637 2.786 50 0 KFAAHM COc1ccc(S(=O)(=O)[N-]c2cc(C(=O)N3CCC(C)CC3)ccc2N2CCNCC2)cc1OC ZINC000033033252 553892180 /nfs/dbraw/zinc/89/21/80/553892180.db2.gz HBQQKPHHECDYEL-UHFFFAOYSA-N -1 3 502.637 2.786 50 0 KFAAHM COc1ccc(S(=O)(=O)[N-]c2cc(C(=O)N3CCCCCC3)ccc2N2CCNCC2)cc1OC ZINC000033033255 553892028 /nfs/dbraw/zinc/89/20/28/553892028.db2.gz YRRRWNQYJBCXIK-UHFFFAOYSA-N -1 3 502.637 2.930 50 0 KFAAHM COc1ccc(S(=O)(=O)[N-]c2cc(C(=O)N3CCC[C@@H](C)C3)ccc2N2CCNCC2)cc1OC ZINC000033033266 553892156 /nfs/dbraw/zinc/89/21/56/553892156.db2.gz MZKRUCOHTFQWTQ-GOSISDBHSA-N -1 3 502.637 2.786 50 0 KFAAHM COc1ccc(S(=O)(=O)[N-]c2cc(C(=O)N3CCC[C@H](C)C3)ccc2N2CCNCC2)cc1OC ZINC000033033268 553892302 /nfs/dbraw/zinc/89/23/02/553892302.db2.gz MZKRUCOHTFQWTQ-SFHVURJKSA-N -1 3 502.637 2.786 50 0 KFAAHM CCOC(=O)CN(C)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(C(C)C)cc2)c1 ZINC000033033397 553892567 /nfs/dbraw/zinc/89/25/67/553892567.db2.gz APMKWYIKHSWOAZ-UHFFFAOYSA-N -1 3 502.637 2.656 50 0 KFAAHM CCCNC(=O)CN(C)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(C(C)C)cc2)c1 ZINC000033033399 553892738 /nfs/dbraw/zinc/89/27/38/553892738.db2.gz WHRINEZLBFZIFU-UHFFFAOYSA-N -1 3 515.680 2.619 50 0 KFAAHM CCN1CCN(C(=O)c2ccc(N3CCNCC3)c([N-]S(=O)(=O)c3ccc(CC(C)C)cc3)c2)CC1 ZINC000033033424 553892611 /nfs/dbraw/zinc/89/26/11/553892611.db2.gz WMLSCNGZAUVOKC-UHFFFAOYSA-N -1 3 513.708 2.873 50 0 KFAAHM O=C(OC[C@@H]1O[C@H](n2cc(F)c(=O)[n-]c2=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000033355132 553933263 /nfs/dbraw/zinc/93/32/63/553933263.db2.gz JJFICUPIRKNFIU-UHCVVMIDSA-N -1 3 574.517 2.881 50 0 biogenic KFAAHM CC(=O)O[C@@H]1[C@H](OC(=O)c2ccc(C)cc2)[C@@H](COC(=O)c2ccc(C)cc2)O[C@@H]1n1cc(I)c(=O)[n-]c1=O ZINC000033355336 553934246 /nfs/dbraw/zinc/93/42/46/553934246.db2.gz NRUPRHFQGBCWJJ-AZKZNFPZSA-N -1 3 648.406 2.670 50 0 biogenic,in-vitro KFAAHM O=c1[n-]c([C@@H]2CCCN(S(=O)(=O)c3cccc(Cl)c3)C2)nc2c1nnn2Cc1ccc2c(c1)OCCO2 ZINC000033355661 553936077 /nfs/dbraw/zinc/93/60/77/553936077.db2.gz PKIKIRVUEMAEKH-MRXNPFEDSA-N -1 3 543.005 2.968 50 0 KFAAHM O=c1[n-]c([C@H]2CCCN(S(=O)(=O)c3cccc(Cl)c3)C2)nc2c1nnn2Cc1ccc2c(c1)OCCO2 ZINC000033355662 553936167 /nfs/dbraw/zinc/93/61/67/553936167.db2.gz PKIKIRVUEMAEKH-INIZCTEOSA-N -1 3 543.005 2.968 50 0 KFAAHM O=C([C@H]([N-]S(=O)(=O)c1ccc(Br)s1)c1ccccc1)N1CCN(c2ncccn2)CC1 ZINC000033356095 553938979 /nfs/dbraw/zinc/93/89/79/553938979.db2.gz AXBDVNKSVAJCJW-GOSISDBHSA-N -1 3 522.450 2.669 50 0 KFAAHM O=C([C@@H]([N-]S(=O)(=O)c1ccc(Br)s1)c1ccccc1)N1CCN(c2ncccn2)CC1 ZINC000033356096 553938945 /nfs/dbraw/zinc/93/89/45/553938945.db2.gz AXBDVNKSVAJCJW-SFHVURJKSA-N -1 3 522.450 2.669 50 0 KFAAHM O=C([C@H]([N-]S(=O)(=O)c1ccc(Br)s1)c1ccccc1)N1CC(=O)N(CCc2ccccc2)C(=O)C1 ZINC000033356097 553938925 /nfs/dbraw/zinc/93/89/25/553938925.db2.gz YUQBWGBZWJFETF-HSZRJFAPSA-N -1 3 576.494 2.970 50 0 KFAAHM O=C([C@@H]([N-]S(=O)(=O)c1ccc(Br)s1)c1ccccc1)N1CC(=O)N(CCc2ccccc2)C(=O)C1 ZINC000033356098 553938953 /nfs/dbraw/zinc/93/89/53/553938953.db2.gz YUQBWGBZWJFETF-QHCPKHFHSA-N -1 3 576.494 2.970 50 0 KFAAHM COC(=O)c1cc(NC(=O)[C@@H](Cc2ccccc2)[N-]S(=O)(=O)c2cccc3nsnc32)cc(C(=O)OC)c1 ZINC000033356357 553940974 /nfs/dbraw/zinc/94/09/74/553940974.db2.gz KKKCRTZJTQQTMC-HXUWFJFHSA-N -1 3 554.606 2.793 50 0 KFAAHM COC(=O)c1cc(NC(=O)[C@H](Cc2ccccc2)[N-]S(=O)(=O)c2cccc3nsnc32)cc(C(=O)OC)c1 ZINC000033356358 553940935 /nfs/dbraw/zinc/94/09/35/553940935.db2.gz KKKCRTZJTQQTMC-FQEVSTJZSA-N -1 3 554.606 2.793 50 0 KFAAHM Cc1ccc(N(CC(=O)Nc2ccc(Br)c(C)c2)S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)cc1 ZINC000033356453 553941776 /nfs/dbraw/zinc/94/17/76/553941776.db2.gz IYEFTRXXYOYBCA-UHFFFAOYSA-N -1 3 521.393 2.585 50 0 KFAAHM Cc1cc(C)cc(N(CC(=O)Nc2ccc(Br)cc2)S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)c1 ZINC000033356454 553941751 /nfs/dbraw/zinc/94/17/51/553941751.db2.gz MPJJHBVULKIDFK-UHFFFAOYSA-N -1 3 521.393 2.585 50 0 KFAAHM CCN(C[C@H](O)COc1ccc(C(C)(C)C)cc1)C[C@H](O)CN(CCc1ccccc1)S(=O)(=O)[O-] ZINC000034805107 554009190 /nfs/dbraw/zinc/00/91/90/554009190.db2.gz HJVDSESDCWSWKY-ZEQRLZLVSA-N -1 3 508.681 2.754 50 0 KFAAHM COc1ccc(CN2CCCN(c3nc(CN4CCN(Cc5ccccc5)CC4)cc(=O)[n-]3)CC2)cc1 ZINC000035564783 554060998 /nfs/dbraw/zinc/06/09/98/554060998.db2.gz DOVDMMIAXNXXIH-UHFFFAOYSA-N -1 3 502.663 2.809 50 0 KFAAHM O=C(CSc1ccccc1)N1CCN(c2nc(CN3CCN(c4ccccc4)CC3)cc(=O)[n-]2)CC1 ZINC000035925329 554097673 /nfs/dbraw/zinc/09/76/73/554097673.db2.gz FXGKSQLDTFNHLX-UHFFFAOYSA-N -1 3 504.660 2.533 50 0 KFAAHM CCCC[C@@H](CC)C(=O)N1CCN(c2nc(CN3CCN(c4ccccc4OC)CC3)cc(=O)[n-]2)CC1 ZINC000035926255 554098706 /nfs/dbraw/zinc/09/87/06/554098706.db2.gz FNYICDZWCJJXFC-JOCHJYFZSA-N -1 3 510.683 2.966 50 0 KFAAHM CCCC[C@H](CC)C(=O)N1CCN(c2nc(CN3CCN(c4ccccc4OC)CC3)cc(=O)[n-]2)CC1 ZINC000035926256 554098767 /nfs/dbraw/zinc/09/87/67/554098767.db2.gz FNYICDZWCJJXFC-QFIPXVFZSA-N -1 3 510.683 2.966 50 0 KFAAHM CCc1ccc(C(=O)N2CCN(c3nc(CN4CCN(c5ccccc5OC)CC4)cc(=O)[n-]3)CC2)cc1 ZINC000035926263 554098662 /nfs/dbraw/zinc/09/86/62/554098662.db2.gz UVEVWSSYFDDOKM-UHFFFAOYSA-N -1 3 516.646 2.626 50 0 KFAAHM O=C(CCc1ccccc1)N1CCN(c2nc(CN3CCN(c4ccccc4F)CC3)cc(=O)[n-]2)CC1 ZINC000035926283 554098799 /nfs/dbraw/zinc/09/87/99/554098799.db2.gz CJDNWBKCNSJNFI-UHFFFAOYSA-N -1 3 504.610 2.513 50 0 KFAAHM CCc1ccc(C(=O)N2CCN(c3nc(CN4CCN(c5ccccc5F)CC4)cc(=O)[n-]3)CC2)cc1 ZINC000035926291 554099138 /nfs/dbraw/zinc/09/91/38/554099138.db2.gz DZDNFSLUIQEGHS-UHFFFAOYSA-N -1 3 504.610 2.756 50 0 KFAAHM O=C(c1cccc(Cl)c1)N1CCN(c2nc(CN3CCN(c4ccccc4F)CC3)cc(=O)[n-]2)CC1 ZINC000035926296 554099311 /nfs/dbraw/zinc/09/93/11/554099311.db2.gz ZMLCRSNFKJUHMH-UHFFFAOYSA-N -1 3 511.001 2.847 50 0 KFAAHM O=C(c1ccc(F)cc1)N1CCCN(c2nc(CN3CCN(c4ccccc4F)CC3)cc(=O)[n-]2)CC1 ZINC000035926299 554099292 /nfs/dbraw/zinc/09/92/92/554099292.db2.gz KFLORBBOFPMRPB-UHFFFAOYSA-N -1 3 508.573 2.723 50 0 KFAAHM CC[C@H](C(=O)N1CCN(c2nc(CN3CCN(Cc4ccccc4)CC3)cc(=O)[n-]2)CC1)c1ccccc1 ZINC000035926332 554099031 /nfs/dbraw/zinc/09/90/31/554099031.db2.gz GILKYJSVLSJEEB-MHZLTWQESA-N -1 3 514.674 2.930 50 0 KFAAHM CC[C@@H](C(=O)N1CCN(c2nc(CN3CCN(Cc4ccccc4)CC3)cc(=O)[n-]2)CC1)c1ccccc1 ZINC000035926333 554099097 /nfs/dbraw/zinc/09/90/97/554099097.db2.gz GILKYJSVLSJEEB-HHHXNRCGSA-N -1 3 514.674 2.930 50 0 KFAAHM O=C(c1cccc(Cl)c1)N1CCN(c2nc(CN3CCN(Cc4ccccc4)CC3)cc(=O)[n-]2)CC1 ZINC000035926343 554099128 /nfs/dbraw/zinc/09/91/28/554099128.db2.gz ZZKZPCCAGKMTCD-UHFFFAOYSA-N -1 3 507.038 2.704 50 0 KFAAHM O=C(c1ccc(F)cc1)N1CCN(c2nc(CN3CCN(c4ccccc4Cl)CC3)cc(=O)[n-]2)CC1 ZINC000035926387 554099181 /nfs/dbraw/zinc/09/91/81/554099181.db2.gz WUWLXSWEUUQQJQ-UHFFFAOYSA-N -1 3 511.001 2.847 50 0 KFAAHM COc1ccc(C(=O)N2CCN(c3nc(CN4CCN(c5ccccc5Cl)CC4)cc(=O)[n-]3)CC2)cc1 ZINC000035926388 554099696 /nfs/dbraw/zinc/09/96/96/554099696.db2.gz VCBNOCKQYNBHSR-UHFFFAOYSA-N -1 3 523.037 2.717 50 0 KFAAHM O=C(Cc1ccccc1)N1CCN(c2nc(CN3CCN(c4ccccc4Cl)CC3)cc(=O)[n-]2)CC1 ZINC000035926389 554099757 /nfs/dbraw/zinc/09/97/57/554099757.db2.gz ZCCYPWKAFKQXTA-UHFFFAOYSA-N -1 3 507.038 2.637 50 0 KFAAHM O=C(Cc1cccs1)N1CCN(c2nc(CN3CCN(c4ccccc4Cl)CC3)cc(=O)[n-]2)CC1 ZINC000035926396 554099445 /nfs/dbraw/zinc/09/94/45/554099445.db2.gz NCCSKJWXCAFGSM-UHFFFAOYSA-N -1 3 513.067 2.698 50 0 KFAAHM CCc1ccc(C(=O)N2CCN(c3nc(CN4CCN(c5ccccc5C)CC4)cc(=O)[n-]3)CC2)cc1 ZINC000035926432 554099707 /nfs/dbraw/zinc/09/97/07/554099707.db2.gz XBKLCPSMAZFYKH-UHFFFAOYSA-N -1 3 500.647 2.925 50 0 KFAAHM CCCC[C@@H](CC)C(=O)N1CCN(c2nc(CN3CCN(c4cccc(OC)c4)CC3)cc(=O)[n-]2)CC1 ZINC000035926540 554099766 /nfs/dbraw/zinc/09/97/66/554099766.db2.gz LAYLHECJMXAXSU-JOCHJYFZSA-N -1 3 510.683 2.966 50 0 KFAAHM CCCC[C@H](CC)C(=O)N1CCN(c2nc(CN3CCN(c4cccc(OC)c4)CC3)cc(=O)[n-]2)CC1 ZINC000035926541 554099666 /nfs/dbraw/zinc/09/96/66/554099666.db2.gz LAYLHECJMXAXSU-QFIPXVFZSA-N -1 3 510.683 2.966 50 0 KFAAHM Cc1cccc(N2CCN(Cc3cc(=O)[n-]c(N4CCN(C(=O)c5ccccc5C)CC4)n3)CC2)c1C ZINC000035926556 554099434 /nfs/dbraw/zinc/09/94/34/554099434.db2.gz OUEDUASQYSHGEQ-UHFFFAOYSA-N -1 3 500.647 2.980 50 0 KFAAHM Cc1cccc(N2CCN(Cc3cc(=O)[n-]c(N4CCN(C(=O)CCc5ccccc5)CC4)n3)CC2)c1C ZINC000035926559 554100128 /nfs/dbraw/zinc/10/01/28/554100128.db2.gz UMYMPRCRWZKVHK-UHFFFAOYSA-N -1 3 514.674 2.990 50 0 KFAAHM CCCC[C@@H](CC)C(=O)N1CCN(c2nc(CN3CCN(CCc4ccccc4)CC3)cc(=O)[n-]2)CC1 ZINC000035926578 554099893 /nfs/dbraw/zinc/09/98/93/554099893.db2.gz PZHGWIURKKKLOQ-RUZDIDTESA-N -1 3 508.711 2.995 50 0 KFAAHM CCCC[C@H](CC)C(=O)N1CCN(c2nc(CN3CCN(CCc4ccccc4)CC3)cc(=O)[n-]2)CC1 ZINC000035926579 554099966 /nfs/dbraw/zinc/09/99/66/554099966.db2.gz PZHGWIURKKKLOQ-VWLOTQADSA-N -1 3 508.711 2.995 50 0 KFAAHM O=C(c1ccc(F)cc1)N1CCCN(c2nc(CN3CCN(CCc4ccccc4)CC3)cc(=O)[n-]2)CC1 ZINC000035926591 554099927 /nfs/dbraw/zinc/09/99/27/554099927.db2.gz NJTPKTLYKYYQNK-UHFFFAOYSA-N -1 3 518.637 2.622 50 0 KFAAHM O=C(C1CCCCC1)N1CCCN(c2nc(CN3CCN(CCc4ccccc4)CC3)cc(=O)[n-]2)CC1 ZINC000035926595 554100052 /nfs/dbraw/zinc/10/00/52/554100052.db2.gz GHVOYMHBCQUWSQ-UHFFFAOYSA-N -1 3 506.695 2.749 50 0 KFAAHM COc1ccc(C(=O)N2CCN(c3nc(CN4CCN(c5ccc(C)c(C)c5)CC4)cc(=O)[n-]3)CC2)cc1 ZINC000035926629 554099920 /nfs/dbraw/zinc/09/99/20/554099920.db2.gz QLRRTDAFJIDNJH-UHFFFAOYSA-N -1 3 516.646 2.680 50 0 KFAAHM Cc1ccc(N2CCN(Cc3cc(=O)[n-]c(N4CCN(C(=O)Cc5ccccc5)CC4)n3)CC2)cc1C ZINC000035926630 554099993 /nfs/dbraw/zinc/09/99/93/554099993.db2.gz AUZXWVWHOFOILB-UHFFFAOYSA-N -1 3 500.647 2.600 50 0 KFAAHM Cc1ccc(N2CCN(Cc3cc(=O)[n-]c(N4CCN(C(=O)Cc5cccs5)CC4)n3)CC2)cc1C ZINC000035926639 554099877 /nfs/dbraw/zinc/09/98/77/554099877.db2.gz TUPQLRJFMDCMLN-UHFFFAOYSA-N -1 3 506.676 2.662 50 0 KFAAHM Cc1ccc(N2CCN(Cc3cc(=O)[n-]c(N4CCN(C(=O)CCc5ccccc5)CC4)n3)CC2)cc1C ZINC000035926645 554100002 /nfs/dbraw/zinc/10/00/02/554100002.db2.gz BLNYYZDKWFOCGK-UHFFFAOYSA-N -1 3 514.674 2.990 50 0 KFAAHM COc1cccc(C(=O)N2CCN(c3nc(CN4CCN(c5ccc(C)c(C)c5)CC4)cc(=O)[n-]3)CC2)c1 ZINC000035926649 554100011 /nfs/dbraw/zinc/10/00/11/554100011.db2.gz MLNGSBVKEPFLNV-UHFFFAOYSA-N -1 3 516.646 2.680 50 0 KFAAHM Cc1ccc(N2CCN(Cc3cc(=O)[n-]c(N4CCN(C(=O)COCc5ccccc5)CC4)n3)CC2)cc1C ZINC000035926654 554100046 /nfs/dbraw/zinc/10/00/46/554100046.db2.gz YNOBMOAUOCIPNW-UHFFFAOYSA-N -1 3 530.673 2.574 50 0 KFAAHM COc1ccccc1C(=O)N1CCN(c2nc(CN3CCN(c4ccc(C)c(C)c4)CC3)cc(=O)[n-]2)CC1 ZINC000035926656 554100094 /nfs/dbraw/zinc/10/00/94/554100094.db2.gz GAFKDAHNDREURA-UHFFFAOYSA-N -1 3 516.646 2.680 50 0 KFAAHM CCCCC(=O)N1CCN(c2nc(CN3CCN(c4cc(Cl)ccc4OC)CC3)cc(=O)[n-]2)CC1 ZINC000035926658 554100118 /nfs/dbraw/zinc/10/01/18/554100118.db2.gz RYCNDRPDMCPMNK-UHFFFAOYSA-N -1 3 503.047 2.593 50 0 KFAAHM COc1ccc(Cl)cc1N1CCN(Cc2cc(=O)[n-]c(N3CCN(C(=O)C4CCCCC4)CC3)n2)CC1 ZINC000035926661 554100555 /nfs/dbraw/zinc/10/05/55/554100555.db2.gz UJZGZYWQLNHVEJ-UHFFFAOYSA-N -1 3 529.085 2.983 50 0 KFAAHM CCCCCC(=O)N1CCN(c2nc(CN3CCN(c4cc(Cl)ccc4OC)CC3)cc(=O)[n-]2)CC1 ZINC000035926662 554100401 /nfs/dbraw/zinc/10/04/01/554100401.db2.gz TXBDKKKVJYOXFI-UHFFFAOYSA-N -1 3 517.074 2.983 50 0 KFAAHM COc1ccc(Cl)cc1N1CCN(Cc2cc(=O)[n-]c(N3CCN(C(=O)CC(C)(C)C)CC3)n2)CC1 ZINC000035926663 554100570 /nfs/dbraw/zinc/10/05/70/554100570.db2.gz SEQXQVFLIMXWOR-UHFFFAOYSA-N -1 3 517.074 2.839 50 0 KFAAHM COc1ccc(C(=O)N2CCN(c3nc(CN4CCN(c5cc(C)ccc5C)CC4)cc(=O)[n-]3)CC2)cc1 ZINC000035926709 554100507 /nfs/dbraw/zinc/10/05/07/554100507.db2.gz QNEOLVZMSHHORP-UHFFFAOYSA-N -1 3 516.646 2.680 50 0 KFAAHM Cc1ccc(C)c(N2CCN(Cc3cc(=O)[n-]c(N4CCN(C(=O)CCc5ccccc5)CC4)n3)CC2)c1 ZINC000035926716 554100499 /nfs/dbraw/zinc/10/04/99/554100499.db2.gz UYOUJNSNJQBZRL-UHFFFAOYSA-N -1 3 514.674 2.990 50 0 KFAAHM CCc1ccc(C(=O)N2CCN(c3nc(CN4CCN(c5cccc(C)c5)CC4)cc(=O)[n-]3)CC2)cc1 ZINC000035926741 554100445 /nfs/dbraw/zinc/10/04/45/554100445.db2.gz JDGSJHCALDWUNO-UHFFFAOYSA-N -1 3 500.647 2.925 50 0 KFAAHM Cc1ccc(N2CCN(Cc3cc(=O)[n-]c(N4CCN(C(=O)CCc5ccccc5)CC4)n3)CC2)cc1 ZINC000035926756 554100384 /nfs/dbraw/zinc/10/03/84/554100384.db2.gz NYVIOWULTSRGNS-UHFFFAOYSA-N -1 3 500.647 2.682 50 0 KFAAHM Cc1ccc(NC(=O)N2CCN(c3nc(CN4CCN(CCc5ccccc5)CC4)cc(=O)[n-]3)CC2)cc1 ZINC000035926767 554100431 /nfs/dbraw/zinc/10/04/31/554100431.db2.gz QMMHDDJGUIIFDF-UHFFFAOYSA-N -1 3 515.662 2.793 50 0 KFAAHM Cc1ccc(NC(=O)N2CCN(c3nc(CN4CCN(Cc5ccc(F)cc5)CC4)cc(=O)[n-]3)CC2)cc1 ZINC000035926774 554100533 /nfs/dbraw/zinc/10/05/33/554100533.db2.gz VBWCROZRHWCYEJ-UHFFFAOYSA-N -1 3 519.625 2.889 50 0 KFAAHM COc1ccccc1N1CCN(Cc2cc(=O)[n-]c(N3CCN(C(=O)Nc4ccc(C)cc4)CC3)n2)CC1 ZINC000035926781 554100455 /nfs/dbraw/zinc/10/04/55/554100455.db2.gz LHWKOZRXFNCQAQ-UHFFFAOYSA-N -1 3 517.634 2.763 50 0 KFAAHM Cc1ccc(NC(=O)N2CCN(c3nc(CN4CCN(c5ccccc5F)CC4)cc(=O)[n-]3)CC2)cc1 ZINC000035926786 554100862 /nfs/dbraw/zinc/10/08/62/554100862.db2.gz YDNZJEPHDGBRPH-UHFFFAOYSA-N -1 3 505.598 2.894 50 0 KFAAHM COc1ccc(CN2CCCN(c3nc(CN4CCN(CCc5ccccc5)CC4)cc(=O)[n-]3)CC2)cc1 ZINC000035926832 554100914 /nfs/dbraw/zinc/10/09/14/554100914.db2.gz PGNZVRFXUNOXIE-UHFFFAOYSA-N -1 3 516.690 2.851 50 0 KFAAHM O=c1cc(CN2CCN(CCc3ccccc3)CC2)nc(N2CCCN(Cc3ccc(F)cc3)CC2)[n-]1 ZINC000035926835 554100806 /nfs/dbraw/zinc/10/08/06/554100806.db2.gz XUFRFOQZERIETJ-UHFFFAOYSA-N -1 3 504.654 2.982 50 0 KFAAHM COc1cccc(CN2CCN(c3nc(CN4CCN(Cc5ccc(F)cc5)CC4)cc(=O)[n-]3)CC2)c1 ZINC000035926844 554100924 /nfs/dbraw/zinc/10/09/24/554100924.db2.gz VOPDIEHQPAJWMG-UHFFFAOYSA-N -1 3 506.626 2.558 50 0 KFAAHM CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc2ncc(C(=O)NCCCN3CCOCC3)c([O-])c2c1 ZINC000035973841 554114868 /nfs/dbraw/zinc/11/48/68/554114868.db2.gz DHKRJYDTIROBHL-UHFFFAOYSA-N -1 3 563.474 2.568 50 0 KFAAHM CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc2[n-]cc(C(=O)NCCCN3CCOCC3)c(=O)c2c1 ZINC000035973841 554114866 /nfs/dbraw/zinc/11/48/66/554114866.db2.gz DHKRJYDTIROBHL-UHFFFAOYSA-N -1 3 563.474 2.568 50 0 KFAAHM COC(=O)c1ccc(Cn2nnc3c2nc(C2CCN(S(=O)(=O)c4cc(C)ccc4C)CC2)[n-]c3=O)cc1 ZINC000038139250 554259902 /nfs/dbraw/zinc/25/99/02/554259902.db2.gz CZAZYPUTLSHAMP-UHFFFAOYSA-N -1 3 536.614 2.947 50 0 KFAAHM Cc1ccc(C)c(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4ccc5c(c4)OCCO5)c(=O)[n-]3)CC2)c1 ZINC000038139251 554259970 /nfs/dbraw/zinc/25/99/70/554259970.db2.gz ZHPRUXODMBNNFB-UHFFFAOYSA-N -1 3 536.614 2.932 50 0 KFAAHM CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)C[N-]S(=O)(=O)c2ccc(Br)cc2Cl)cc1 ZINC000038150092 554271425 /nfs/dbraw/zinc/27/14/25/554271425.db2.gz UDUPNBIDQUQUOQ-NSHDSACASA-N -1 3 532.800 2.910 50 0 KFAAHM CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)C[N-]S(=O)(=O)c2ccc(Br)cc2Cl)cc1 ZINC000038150093 554271500 /nfs/dbraw/zinc/27/15/00/554271500.db2.gz UDUPNBIDQUQUOQ-LLVKDONJSA-N -1 3 532.800 2.910 50 0 KFAAHM O=C(CC[N-]S(=O)(=O)c1ccccc1C(F)(F)F)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 ZINC000038152770 554273039 /nfs/dbraw/zinc/27/30/39/554273039.db2.gz CXDIHBSCTRWOGU-UHFFFAOYSA-N -1 3 539.985 2.560 50 0 KFAAHM CC(=O)N1c2cc(S(=O)(=O)[N-]CCN3CCN(c4ccccc4)CC3)c(Br)cc2C[C@H]1C ZINC000040450740 554285630 /nfs/dbraw/zinc/28/56/30/554285630.db2.gz IDLINWQCDIUYLF-QGZVFWFLSA-N -1 3 521.481 2.847 50 0 KFAAHM CC(=O)N1c2cc(S(=O)(=O)[N-]CCN3CCN(c4ccccc4)CC3)c(Br)cc2C[C@@H]1C ZINC000040450741 554285782 /nfs/dbraw/zinc/28/57/82/554285782.db2.gz IDLINWQCDIUYLF-KRWDZBQOSA-N -1 3 521.481 2.847 50 0 KFAAHM CC(=O)N1CCc2cc(Br)c(S(=O)(=O)[N-]CCN3CCN(c4ccccc4F)CC3)cc21 ZINC000040454591 554286314 /nfs/dbraw/zinc/28/63/14/554286314.db2.gz GVVXKZVHNMKONN-UHFFFAOYSA-N -1 3 525.444 2.598 50 0 KFAAHM CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)[N-]CCN3CCN(c4ccccc4)CC3)cc21 ZINC000044139549 554301216 /nfs/dbraw/zinc/30/12/16/554301216.db2.gz NHWOHEKUHNATDK-UHFFFAOYSA-N -1 3 521.481 2.849 50 0 KFAAHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)cc1 ZINC000059612423 554412756 /nfs/dbraw/zinc/41/27/56/554412756.db2.gz JHBOGDZCOFPDNW-UHFFFAOYSA-N -1 3 539.610 2.948 50 0 KFAAHM COc1ccc(CCNC(=O)[C@@H](Cc2ccccc2)[N-]S(=O)(=O)c2cccc3nsnc32)cc1OC ZINC000066252486 554529663 /nfs/dbraw/zinc/52/96/63/554529663.db2.gz LFENNKJXXBJKPB-HXUWFJFHSA-N -1 3 526.640 2.957 50 0 KFAAHM COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)[N-]S(=O)(=O)c2cccc3nsnc32)cc1OC ZINC000066252487 554529889 /nfs/dbraw/zinc/52/98/89/554529889.db2.gz LFENNKJXXBJKPB-FQEVSTJZSA-N -1 3 526.640 2.957 50 0 KFAAHM CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C(=O)Cc3ccc(Cl)cc3)c([O-])c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000070664694 553594935 /nfs/dbraw/zinc/59/49/35/553594935.db2.gz JWTWVAVUQMMSIC-IEAFHPEVSA-N -1 3 592.981 2.933 50 0 biogenic KFAAHM CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C(=O)Cc3ccc(Cl)cc3)c([O-])c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000070664698 553595022 /nfs/dbraw/zinc/59/50/22/553595022.db2.gz JWTWVAVUQMMSIC-RKJAVHAZSA-N -1 3 592.981 2.933 50 0 biogenic KFAAHM O=C(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000070670013 553599791 /nfs/dbraw/zinc/59/97/91/553599791.db2.gz JJFICUPIRKNFIU-PMHJDTQVSA-N -1 3 574.517 2.881 50 0 biogenic KFAAHM CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)C[N-]S(=O)(=O)c1ccc(Br)cc1Cl ZINC000072104814 553640348 /nfs/dbraw/zinc/64/03/48/553640348.db2.gz IOURROLIBNMLJF-UHFFFAOYSA-N -1 3 544.811 2.688 50 0 KFAAHM O=C(OC[C@@H]1O[C@H](n2cc(F)c(=O)[n-]c2=O)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000079418568 553672442 /nfs/dbraw/zinc/67/24/42/553672442.db2.gz JJFICUPIRKNFIU-IGRGDXOOSA-N -1 3 574.517 2.881 50 0 biogenic KFAAHM O=C(OC[C@@H]1O[C@H](n2cc(F)c(=O)[n-]c2=O)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000079418573 553672493 /nfs/dbraw/zinc/67/24/93/553672493.db2.gz JJFICUPIRKNFIU-SRNFOCHHSA-N -1 3 574.517 2.881 50 0 biogenic KFAAHM O=C(OC[C@@H]1O[C@H](n2cc(F)c(=O)[n-]c2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000079418578 553672398 /nfs/dbraw/zinc/67/23/98/553672398.db2.gz JJFICUPIRKNFIU-WSKLTFMVSA-N -1 3 574.517 2.881 50 0 biogenic KFAAHM O=C(COC(=O)C[N-]S(=O)(=O)/C=C/c1ccccc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000097980065 553984859 /nfs/dbraw/zinc/98/48/59/553984859.db2.gz FSUNIVJTKKWXAQ-MDWZMJQESA-N -1 3 527.521 2.614 50 0 KFAAHM CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C(=O)Cc3ccc(Cl)cc3)c([O-])c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000100072497 554202203 /nfs/dbraw/zinc/20/22/03/554202203.db2.gz JWTWVAVUQMMSIC-UZINISAASA-N -1 3 592.981 2.933 50 0 biogenic KFAAHM O=C1C2=C(C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@H]3C2=C([O-])N1c1ccc2c(c1)OCO2 ZINC000100832148 554482645 /nfs/dbraw/zinc/48/26/45/554482645.db2.gz JFXOONUROAUNGA-WAABAYLZSA-N -1 3 505.490 2.890 50 0 KFAAHM O=C1C2=C(C(O)n3nnc4ccccc43)N3c4ccccc4C=C[C@H]3C2=C([O-])N1c1ccc2c(c1)OCCO2 ZINC000100888178 554509411 /nfs/dbraw/zinc/50/94/11/554509411.db2.gz LCBFJLLDKQSLQC-CPPMQADQSA-N -1 3 519.517 2.933 50 0 KFAAHM NS(=O)(=O)c1ccc(CCNC(=O)[C@@H]([N-]S(=O)(=O)c2ccc(Br)s2)c2ccccc2)cc1 ZINC000101090136 554581653 /nfs/dbraw/zinc/58/16/53/554581653.db2.gz UEYKFICUDQITNB-IBGZPJMESA-N -1 3 558.501 2.537 50 0 KFAAHM NS(=O)(=O)c1ccc(CCNC(=O)[C@H]([N-]S(=O)(=O)c2ccc(Br)s2)c2ccccc2)cc1 ZINC000101090137 554581621 /nfs/dbraw/zinc/58/16/21/554581621.db2.gz UEYKFICUDQITNB-LJQANCHMSA-N -1 3 558.501 2.537 50 0 KFAAHM O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccc(Cl)cc1)c1ccccc1I ZINC000101176310 554664218 /nfs/dbraw/zinc/66/42/18/554664218.db2.gz VYBDFRMVPDMCAZ-LJQANCHMSA-N -1 3 590.683 2.924 50 0 KFAAHM O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccc(Cl)cc1)c1ccccc1I ZINC000101176315 554664190 /nfs/dbraw/zinc/66/41/90/554664190.db2.gz VYBDFRMVPDMCAZ-IBGZPJMESA-N -1 3 590.683 2.924 50 0 KFAAHM Cc1ccc(N2CCN(Cc3cc(=O)[n-]c(N4CCN(C(=O)COc5ccc(Cl)cc5)CC4)n3)CC2)cc1 ZINC000101209927 554678513 /nfs/dbraw/zinc/67/85/13/554678513.db2.gz GBWZVNJXJYNSRX-UHFFFAOYSA-N -1 3 537.064 2.782 50 0 KFAAHM COc1ccc(Cl)cc1N1CCN(Cc2cc(=O)[n-]c(N3CCN(C(=O)c4ccccc4F)CC3)n2)CC1 ZINC000101210435 554679001 /nfs/dbraw/zinc/67/90/01/554679001.db2.gz MTYWYBPXCGUCDT-UHFFFAOYSA-N -1 3 541.027 2.856 50 0 KFAAHM COc1ccccc1N1CCN(Cc2cc(=O)[n-]c(N3CCN(C(=O)c4ccccc4Br)CC3)n2)CC1 ZINC000101210787 554679361 /nfs/dbraw/zinc/67/93/61/554679361.db2.gz ODCSKTZHLNWLNQ-UHFFFAOYSA-N -1 3 567.488 2.826 50 0 KFAAHM COc1ccc(Cl)cc1N1CCN(Cc2cc(=O)[n-]c(N3CCN(C(=O)Cc4cccs4)CC3)n2)CC1 ZINC000101210957 554679469 /nfs/dbraw/zinc/67/94/69/554679469.db2.gz VBJFDIMAYFIIOS-UHFFFAOYSA-N -1 3 543.093 2.707 50 0 KFAAHM O=C(COc1ccccc1)N1CCCN(c2nc(CN3CCN(c4ccccc4Cl)CC3)cc(=O)[n-]2)CC1 ZINC000101212272 554679512 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/nfs/dbraw/zinc/82/84/82/554828482.db2.gz ZUTRAVUUHPXNBC-UHFFFAOYSA-N -1 3 528.566 2.700 50 0 KFAAHM O=C(c1ccccc1Br)N1CCN(c2nc(CN3CCN(c4ccccc4F)CC3)cc(=O)[n-]2)CC1 ZINC000101743722 554834293 /nfs/dbraw/zinc/83/42/93/554834293.db2.gz HVOVGMPRMPBOBA-UHFFFAOYSA-N -1 3 555.452 2.956 50 0 KFAAHM O=C(c1ccccc1Br)N1CCN(c2nc(CN3CCN(Cc4ccccc4)CC3)cc(=O)[n-]2)CC1 ZINC000101744301 554834297 /nfs/dbraw/zinc/83/42/97/554834297.db2.gz OIBRALFFVLUDNL-UHFFFAOYSA-N -1 3 551.489 2.813 50 0 KFAAHM CN(Cc1cc2ccccc2s1)Cc1ccc(OCCN2CCN(C(=O)c3c[nH]c(=O)[n-]c3=O)CC2)cc1 ZINC000102497198 554941010 /nfs/dbraw/zinc/94/10/10/554941010.db2.gz CTIWMYMFZIHZLF-UHFFFAOYSA-N -1 3 533.654 2.747 50 0 KFAAHM O=C(COc1ccccc1Br)[N-]n1c(=O)c2sccc2nc1SCC(=O)NC[C@@H]1CCCO1 ZINC000102752211 555044715 /nfs/dbraw/zinc/04/47/15/555044715.db2.gz BASNYHYFOJBZNE-ZDUSSCGKSA-N -1 3 553.460 2.757 50 0 KFAAHM O=C(COc1ccccc1Br)[N-]n1c(=O)c2sccc2nc1SCC(=O)NC[C@H]1CCCO1 ZINC000102752215 555044776 /nfs/dbraw/zinc/04/47/76/555044776.db2.gz BASNYHYFOJBZNE-CYBMUJFWSA-N -1 3 553.460 2.757 50 0 KFAAHM CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)[N-]CCN3CCN(c4ccccc4F)CC3)cc21 ZINC000102793325 555071012 /nfs/dbraw/zinc/07/10/12/555071012.db2.gz NTBIHMPUHBGPJC-UHFFFAOYSA-N -1 3 539.471 2.988 50 0 KFAAHM CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C(=O)Cc3ccc(Cl)cc3)c([O-])c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000102804371 555072849 /nfs/dbraw/zinc/07/28/49/555072849.db2.gz JWTWVAVUQMMSIC-DJOAIXOZSA-N -1 3 592.981 2.933 50 0 biogenic KFAAHM O=C(C1CC1)N1CCc2cc(Br)c(S(=O)(=O)[N-]CCN3CCN(c4ccccc4)CC3)cc21 ZINC000102840140 555081329 /nfs/dbraw/zinc/08/13/29/555081329.db2.gz HRQUDUDLFRELNF-UHFFFAOYSA-N -1 3 533.492 2.849 50 0 KFAAHM COc1ccc([N-]S(=O)(=O)c2ccc(O)c(C(=O)OCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c2)cc1 ZINC000102921944 555147227 /nfs/dbraw/zinc/14/72/27/555147227.db2.gz CKJFWGHOHDVVGA-UHFFFAOYSA-N -1 3 589.648 2.782 50 0 KFAAHM Cc1c([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)O[C@@H](C)C(=O)NC[C@@H]3CCCO3)c2)c(=O)n(-c2ccccc2)n1C ZINC000102923672 555148280 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COc1ccc([N-]S(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c2)cc1 ZINC000102996709 555196444 /nfs/dbraw/zinc/19/64/44/555196444.db2.gz SJUTXSZLWYNMNR-UHFFFAOYSA-N -1 3 616.718 2.606 50 0 KFAAHM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)[C@H]3C[C@@H](O)CN3S(=O)(=O)c3ccc(C)cc3)ccc2C)cc1 ZINC000102999370 555199001 /nfs/dbraw/zinc/19/90/01/555199001.db2.gz CVOVVFDHILIZOV-ZJSXRUAMSA-N -1 3 559.666 2.875 50 0 KFAAHM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)[C@H]3C[C@H](O)CN3S(=O)(=O)c3ccc(C)cc3)ccc2C)cc1 ZINC000102999373 555198987 /nfs/dbraw/zinc/19/89/87/555198987.db2.gz CVOVVFDHILIZOV-XUZZJYLKSA-N -1 3 559.666 2.875 50 0 KFAAHM CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)CC[N-]S(=O)(=O)c2ccccc2C(F)(F)F)c1 ZINC000103048537 555230270 /nfs/dbraw/zinc/23/02/70/555230270.db2.gz NVOXJJDETCPQOS-UHFFFAOYSA-N -1 3 592.662 2.880 50 0 KFAAHM CCOC(=O)c1[n-]c(COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c(C(=O)OCC)c1C ZINC000103114479 555287348 /nfs/dbraw/zinc/28/73/48/555287348.db2.gz WWJMWOLAMVOMIZ-UHFFFAOYSA-N -1 3 542.994 2.708 50 0 KFAAHM O=C(COc1ccc(Cl)cc1)N1CCCN(c2nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)cc(=O)[n-]2)CC1 ZINC000103127184 555295279 /nfs/dbraw/zinc/29/52/79/555295279.db2.gz GFXZWEDJKDDNQZ-UHFFFAOYSA-N -1 3 595.100 2.588 50 0 KFAAHM COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)COC(=O)Cn2[n-]c(=O)c3ccccc3c2=O)cc1OC ZINC000103129087 555297468 /nfs/dbraw/zinc/29/74/68/555297468.db2.gz DHSSHPRZFZIQQJ-FQEVSTJZSA-N -1 3 548.577 2.690 50 0 KFAAHM COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)COC(=O)Cn2[n-]c(=O)c3ccccc3c2=O)cc1OC ZINC000103129090 555297500 /nfs/dbraw/zinc/29/75/00/555297500.db2.gz DHSSHPRZFZIQQJ-HXUWFJFHSA-N -1 3 548.577 2.690 50 0 KFAAHM C[C@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccccc2)c1)C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000103136342 555306534 /nfs/dbraw/zinc/30/65/34/555306534.db2.gz KDCOLHLDAXKFEQ-SFHVURJKSA-N -1 3 560.028 2.941 50 0 KFAAHM C[C@@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccccc2)c1)C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000103136343 555306590 /nfs/dbraw/zinc/30/65/90/555306590.db2.gz KDCOLHLDAXKFEQ-GOSISDBHSA-N -1 3 560.028 2.941 50 0 KFAAHM Cc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)[n-]2)CCCC4)cc1S(=O)(=O)N1CCOCC1 ZINC000103141636 555311357 /nfs/dbraw/zinc/31/13/57/555311357.db2.gz PZJLWWKAWDBBBU-UHFFFAOYSA-N -1 3 534.685 2.924 50 0 KFAAHM Cc1cc(C)c(S(=O)(=O)N2CCN(c3nc(CN4CCN(c5ccccc5F)CC4)cc(=O)[n-]3)CC2)c(C)c1 ZINC000103208187 555339418 /nfs/dbraw/zinc/33/94/18/555339418.db2.gz WPAPUWKCRMJVRX-UHFFFAOYSA-N -1 3 554.692 2.667 50 0 KFAAHM COc1ccc(C(=O)N2CCN(c3nc(CN4CCN(c5cc(Cl)ccc5OC)CC4)cc(=O)[n-]3)CC2)cc1 ZINC000103297874 555355199 /nfs/dbraw/zinc/35/51/99/555355199.db2.gz QMRMCJKJXGQXLW-UHFFFAOYSA-N -1 3 553.063 2.725 50 0 KFAAHM COc1ccc(CC(=O)N2CCN(c3nc(CN4CCN(c5cc(Cl)ccc5OC)CC4)cc(=O)[n-]3)CC2)cc1 ZINC000103297899 555355044 /nfs/dbraw/zinc/35/50/44/555355044.db2.gz MYELYFHWUVLLKD-UHFFFAOYSA-N -1 3 567.090 2.654 50 0 KFAAHM O=c1cc(CN2CCN(Cc3ccc(F)cc3)CC2)nc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)[n-]1 ZINC000103307469 555356723 /nfs/dbraw/zinc/35/67/23/555356723.db2.gz OPGGLXGLARHZMW-UHFFFAOYSA-N -1 3 576.698 2.891 50 0 KFAAHM Cc1cc(C)c(S(=O)(=O)N2CCN(c3nc(CN4CCN(Cc5ccccc5)CC4)cc(=O)[n-]3)CC2)c(C)c1 ZINC000103307519 555356761 /nfs/dbraw/zinc/35/67/61/555356761.db2.gz IILKNAMURPBFPI-UHFFFAOYSA-N -1 3 550.729 2.524 50 0 KFAAHM COc1cccc(OC)c1C(=O)N1CCN(c2nc(CN3CCN(c4ccc(C)c(C)c4)CC3)cc(=O)[n-]2)CC1 ZINC000103307876 555356972 /nfs/dbraw/zinc/35/69/72/555356972.db2.gz NOAYNVFKHMRKBV-UHFFFAOYSA-N -1 3 546.672 2.689 50 0 KFAAHM Cc1cc(C)c(S(=O)(=O)N2CCN(c3nc(CN4CCN(c5ccccc5C)CC4)cc(=O)[n-]3)CC2)c(C)c1 ZINC000103330683 555359392 /nfs/dbraw/zinc/35/93/92/555359392.db2.gz ARDKRDDVAVVWMY-UHFFFAOYSA-N -1 3 550.729 2.837 50 0 KFAAHM COC(=O)c1ccc2c(c1)[n-]c(=S)n(CC(=O)NCCCN1CCN(c3cccc(C)c3)[C@H](C)C1)c2=O ZINC000105477955 571405089 /nfs/dbraw/zinc/40/50/89/571405089.db2.gz JDLMCKKQKWFIDY-LJQANCHMSA-N -1 3 523.659 2.871 50 0 KFAAHM C[C@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000105859986 571409056 /nfs/dbraw/zinc/40/90/56/571409056.db2.gz XFGKYYOQMIJYBA-URNNUDQISA-N -1 3 532.446 2.998 50 0 KFAAHM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)[C@@H]3C[C@H](O)CN3S(=O)(=O)c3ccc(C)cc3)ccc2C)cc1 ZINC000108924719 571427630 /nfs/dbraw/zinc/42/76/30/571427630.db2.gz CVOVVFDHILIZOV-URXFXBBRSA-N -1 3 559.666 2.875 50 0 KFAAHM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)[C@@H]3C[C@@H](O)CN3S(=O)(=O)c3ccc(C)cc3)ccc2C)cc1 ZINC000108924721 571427614 /nfs/dbraw/zinc/42/76/14/571427614.db2.gz CVOVVFDHILIZOV-QPPBQGQZSA-N -1 3 559.666 2.875 50 0 KFAAHM CC(=O)O[C@@H]1[C@H](OC(=O)c2ccc(C)cc2)[C@H](COC(=O)c2ccc(C)cc2)O[C@@H]1n1cc(I)c(=O)[n-]c1=O ZINC000150659486 565204127 /nfs/dbraw/zinc/20/41/27/565204127.db2.gz NRUPRHFQGBCWJJ-NXYDZRKXSA-N -1 3 648.406 2.670 50 0 biogenic,in-vitro KFAAHM CC(=O)O[C@@H]1[C@H](OC(=O)c2ccc(C)cc2)[C@H](COC(=O)c2ccc(C)cc2)O[C@H]1n1cc(I)c(=O)[n-]c1=O ZINC000150659488 565204193 /nfs/dbraw/zinc/20/41/93/565204193.db2.gz NRUPRHFQGBCWJJ-JVNMPXIPSA-N -1 3 648.406 2.670 50 0 biogenic,in-vitro KFAAHM CC(=O)O[C@@H]1[C@H](OC(=O)c2ccc(C)cc2)[C@@H](COC(=O)c2ccc(C)cc2)O[C@H]1n1cc(I)c(=O)[n-]c1=O ZINC000150659489 565204844 /nfs/dbraw/zinc/20/48/44/565204844.db2.gz NRUPRHFQGBCWJJ-GBEXAXCTSA-N -1 3 648.406 2.670 50 0 biogenic,in-vitro KFAAHM COCCNC(=O)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N-]S(=O)(=O)C[C@@]23CC[C@@H](CC2=O)C3(C)C)c1 ZINC000169683286 571558066 /nfs/dbraw/zinc/55/80/66/571558066.db2.gz XTSMHIRXICEYQX-GMPVAZGLSA-N -1 3 596.750 2.985 50 0 KFAAHM COC(=O)C[C@H](c1cc(OC)c(OC(C)=O)c(OC)c1)c1oc(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c1[O-] ZINC000225415038 571782206 /nfs/dbraw/zinc/78/22/06/571782206.db2.gz KGVVIKQKTALVIT-KAGYGMCKSA-N -1 3 594.617 2.764 50 0 KFAAHM COC(=O)C[C@@H](c1cc(OC)c(OC(C)=O)c(OC)c1)c1oc(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c1[O-] ZINC000225415079 571782138 /nfs/dbraw/zinc/78/21/38/571782138.db2.gz KGVVIKQKTALVIT-CBQOVEMMSA-N -1 3 594.617 2.764 50 0 KFAAHM 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