smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(C(=O)N[C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[n-]c(=O)n3-c2ccc(C)cc2)cc(OC)c1OC ZINC000001815434 551707319 /nfs/dbraw/zinc/70/73/19/551707319.db2.gz BYVYMBSGWAVVPP-QHCPKHFHSA-N -1 3 534.447 2.000 50 0 KDAAHM O=C1Nc2c(c(=O)[nH]c(=O)n2-c2ccccc2)[C@@]1([N-]S(=O)(=O)c1ccc(Cl)cc1)C(F)(F)F ZINC000001859537 551716883 /nfs/dbraw/zinc/71/68/83/551716883.db2.gz ZOWHADDFZZEYNJ-SFHVURJKSA-N -1 3 500.842 1.867 50 0 KDAAHM O=C1Nc2c(c(=O)[nH]c(=O)n2-c2ccccc2)[C@]1([N-]S(=O)(=O)c1ccc(Cl)cc1)C(F)(F)F ZINC000001859538 551716910 /nfs/dbraw/zinc/71/69/10/551716910.db2.gz ZOWHADDFZZEYNJ-GOSISDBHSA-N -1 3 500.842 1.867 50 0 KDAAHM CCOC(=O)c1ccc(NC(=O)CSc2nc3c(cnn3-c3ccc(S(N)(=O)=O)cc3)c(=O)[n-]2)cc1 ZINC000002718472 552163477 /nfs/dbraw/zinc/16/34/77/552163477.db2.gz TVVFGCWLGBDWED-UHFFFAOYSA-N -1 3 528.572 1.664 50 0 KDAAHM NS(=O)(=O)c1ccc(-n2ncc3c2nc(SCC(=O)Nc2ccc4c(c2)OCO4)[n-]c3=O)cc1 ZINC000002718474 552163467 /nfs/dbraw/zinc/16/34/67/552163467.db2.gz SEUYRKGTELVOPG-UHFFFAOYSA-N -1 3 500.518 1.628 50 0 KDAAHM COc1ccc(NC(=O)CSc2nc3c(cnn3-c3ccc(S(N)(=O)=O)cc3)c(=O)[n-]2)c(OC)c1 ZINC000002718477 552163417 /nfs/dbraw/zinc/16/34/17/552163417.db2.gz DOBSYMVSDJDEFT-UHFFFAOYSA-N -1 3 516.561 1.917 50 0 KDAAHM NC(=O)C1(N2CCCCC2)CCN(C(=O)CCCn2c(=O)c3cc4c(cc3[n-]c2=S)OCO4)CC1 ZINC000002975223 552246747 /nfs/dbraw/zinc/24/67/47/552246747.db2.gz DUZWDTJOVVJVEJ-UHFFFAOYSA-N -1 3 501.609 1.900 50 0 KDAAHM CC(C)C[N-]S(=O)(=O)c1cc(C(=O)OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c(Cl)cc1Cl ZINC000003323820 552356373 /nfs/dbraw/zinc/35/63/73/552356373.db2.gz HIMAQQPEHXTZKN-GFCCVEGCSA-N -1 3 515.437 1.730 50 0 KDAAHM COc1ccc(-n2c(=O)c3cc([O-])ccc3nc2SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1OC ZINC000003328180 552357872 /nfs/dbraw/zinc/35/78/72/552357872.db2.gz VMYFQLBIQIITNO-OAHLLOKOSA-N -1 3 519.601 1.846 50 0 KDAAHM COc1cccc(-n2c([S-])c(C(=O)[N-]c3ccc(S(=O)(=O)N4CCOCC4)cc3)[n+]3cc(C(N)=O)ccc23)c1 ZINC000003342730 552363750 /nfs/dbraw/zinc/36/37/50/552363750.db2.gz JODKBRPGLNYBDM-UHFFFAOYSA-O -1 3 568.657 1.885 50 0 KDAAHM CC(C)C[N-]S(=O)(=O)c1cc(C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)c(Cl)cc1Cl ZINC000003355397 552368717 /nfs/dbraw/zinc/36/87/17/552368717.db2.gz AXECFAYKEOQFEV-LLVKDONJSA-N -1 3 501.410 1.388 50 0 KDAAHM O=C(COC(=O)C[N-]S(=O)(=O)c1ccc(Br)cc1Cl)NCc1ccc2c(c1)OCO2 ZINC000003390322 552379198 /nfs/dbraw/zinc/37/91/98/552379198.db2.gz JYLQLLWVRRVVNJ-UHFFFAOYSA-N -1 3 519.757 1.969 50 0 KDAAHM COc1cc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](N)CCC(=O)[O-])cc2ccccc21 ZINC000004545930 552465655 /nfs/dbraw/zinc/46/56/55/552465655.db2.gz PBDYNZJYYRZOFV-FGZHOGPDSA-N -1 3 506.559 1.823 50 0 KDAAHM COc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](N)CCC(=O)[O-])cc2ccccc21 ZINC000004545931 552465795 /nfs/dbraw/zinc/46/57/95/552465795.db2.gz PBDYNZJYYRZOFV-YADHBBJMSA-N -1 3 506.559 1.823 50 0 KDAAHM COc1cc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](N)CCC(=O)[O-])cc2ccccc21 ZINC000004545932 552465694 /nfs/dbraw/zinc/46/56/94/552465694.db2.gz PBDYNZJYYRZOFV-FCHUYYIVSA-N -1 3 506.559 1.823 50 0 KDAAHM COc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](N)CCC(=O)[O-])cc2ccccc21 ZINC000004545933 552465762 /nfs/dbraw/zinc/46/57/62/552465762.db2.gz PBDYNZJYYRZOFV-VXKWHMMOSA-N -1 3 506.559 1.823 50 0 KDAAHM CC(=O)OC[C@@H]1O[C@H](Oc2cc(OC(=O)c3ccccc3)cc([O-])c2C(C)=O)[C@H](O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000004565922 552467660 /nfs/dbraw/zinc/46/76/60/552467660.db2.gz NLPHKCUZRMXOIC-OKVCRBTPSA-N -1 3 560.508 1.705 50 0 KDAAHM CC(=O)OC[C@@H]1O[C@@H](Oc2cc(OC(=O)c3ccccc3)cc([O-])c2C(C)=O)[C@H](O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000004565923 552467667 /nfs/dbraw/zinc/46/76/67/552467667.db2.gz NLPHKCUZRMXOIC-VNXBHDGDSA-N -1 3 560.508 1.705 50 0 KDAAHM CC(=O)OC[C@@H]1O[C@H](Oc2cc(OC(=O)c3ccccc3)cc([O-])c2C(C)=O)[C@@H](O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000004565924 552467728 /nfs/dbraw/zinc/46/77/28/552467728.db2.gz NLPHKCUZRMXOIC-RTUIDXTOSA-N -1 3 560.508 1.705 50 0 KDAAHM CC(=O)OC[C@@H]1O[C@@H](Oc2cc(OC(=O)c3ccccc3)cc([O-])c2C(C)=O)[C@@H](O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000004565926 552467700 /nfs/dbraw/zinc/46/77/00/552467700.db2.gz NLPHKCUZRMXOIC-HHJUPYMQSA-N -1 3 560.508 1.705 50 0 KDAAHM Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[n-]c3=O)CC2)CC1 ZINC000004794122 552485894 /nfs/dbraw/zinc/48/58/94/552485894.db2.gz KIXLTIWJZJVBGX-UHFFFAOYSA-N -1 3 510.016 1.083 50 0 KDAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1 ZINC000004794125 552485883 /nfs/dbraw/zinc/48/58/83/552485883.db2.gz VBQBMJOGDXVJCH-UHFFFAOYSA-N -1 3 529.541 1.140 50 0 KDAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 ZINC000004794270 552486229 /nfs/dbraw/zinc/48/62/29/552486229.db2.gz DDNMXKBTBPHGTI-HNNXBMFYSA-N -1 3 529.541 1.140 50 0 KDAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 ZINC000004794272 552486080 /nfs/dbraw/zinc/48/60/80/552486080.db2.gz DDNMXKBTBPHGTI-OAHLLOKOSA-N -1 3 529.541 1.140 50 0 KDAAHM COc1ccccc1CNC(=O)c1cnc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1[O-] ZINC000006296538 552578987 /nfs/dbraw/zinc/57/89/87/552578987.db2.gz MSPRZVOGSRAXQJ-UHFFFAOYSA-N -1 3 513.572 1.994 50 0 KDAAHM COc1ccc(CCNC(=O)c2cnc3ccc(S(=O)(=O)N4CCOCC4)cc3c2[O-])cc1OC ZINC000006296575 552579118 /nfs/dbraw/zinc/57/91/18/552579118.db2.gz MYTIRNATVYXDGX-UHFFFAOYSA-N -1 3 501.561 1.539 50 0 KDAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@](C)(CS(=O)(=O)c2cccc3c2cccc3S(=O)(=O)C[C@@]2(C)SC(NC(C)=O)=NN2C(C)=O)S1 ZINC000008398708 552999694 /nfs/dbraw/zinc/99/96/94/552999694.db2.gz CQKXRYHAFSVKMJ-CLJLJLNGSA-N -1 3 682.828 1.824 50 0 KDAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@](C)(CS(=O)(=O)c2cccc3c2cccc3S(=O)(=O)C[C@]2(C)SC(NC(C)=O)=NN2C(C)=O)S1 ZINC000008398713 552999659 /nfs/dbraw/zinc/99/96/59/552999659.db2.gz CQKXRYHAFSVKMJ-UIOOFZCWSA-N -1 3 682.828 1.824 50 0 KDAAHM CCOc1ccc(N(CC(=O)Nc2cc(OC)cc(OC)c2)S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)cc1 ZINC000008598053 553094603 /nfs/dbraw/zinc/09/46/03/553094603.db2.gz MHHIUQDBMRHZRB-UHFFFAOYSA-N -1 3 518.548 1.622 50 0 KDAAHM CCOc1ccc(N(CC(=O)NCc2ccc(OC)cc2)S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)cc1 ZINC000008598057 553094657 /nfs/dbraw/zinc/09/46/57/553094657.db2.gz IRUJHPVXBNRRGE-UHFFFAOYSA-N -1 3 502.549 1.291 50 0 KDAAHM COc1cc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)cc(OC)c1 ZINC000008598116 553094705 /nfs/dbraw/zinc/09/47/05/553094705.db2.gz FLQJUHFNJCAFNF-UHFFFAOYSA-N -1 3 502.549 1.840 50 0 KDAAHM C[C@H](OC(=O)C[N-]S(=O)(=O)/C=C/c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000008692899 553118556 /nfs/dbraw/zinc/11/85/56/553118556.db2.gz KDXCANJAXNUASH-QCUIPMNBSA-N -1 3 521.617 1.932 50 0 KDAAHM C[C@@H](OC(=O)C[N-]S(=O)(=O)/C=C/c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000008692902 553118602 /nfs/dbraw/zinc/11/86/02/553118602.db2.gz KDXCANJAXNUASH-IYICPGQYSA-N -1 3 521.617 1.932 50 0 KDAAHM CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)C[N-]S(=O)(=O)/C=C/c2ccccc2)cc1 ZINC000008694011 553119159 /nfs/dbraw/zinc/11/91/59/553119159.db2.gz LDEYASRELOIXJG-CCEZHUSRSA-N -1 3 509.606 1.789 50 0 KDAAHM Cc1cccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCC(=O)N2CCN(c3ccccc3)CC2)c1 ZINC000009382002 553252974 /nfs/dbraw/zinc/25/29/74/553252974.db2.gz OTFSTFWOUXVLLF-UHFFFAOYSA-N -1 3 517.615 1.984 50 0 KDAAHM O=C(c1cnc2ccc(S(=O)(=O)N3CCOCC3)cc2c1[O-])N1CCN(c2ccccc2F)CC1 ZINC000009434341 553263731 /nfs/dbraw/zinc/26/37/31/553263731.db2.gz YBWJZGOCNUWMEI-UHFFFAOYSA-N -1 3 500.552 1.651 50 0 KDAAHM CCOC(=O)C(NC(=O)c1cnc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1[O-])C(=O)OCC ZINC000009490182 553273592 /nfs/dbraw/zinc/27/35/92/553273592.db2.gz WACKZTIKWHCQIW-UHFFFAOYSA-N -1 3 521.592 1.706 50 0 KDAAHM O=C(c1cnc2ccc(S(=O)(=O)N3CCOCC3)cc2c1[O-])N1CCN(c2ccc(F)cc2)CC1 ZINC000009490792 553274052 /nfs/dbraw/zinc/27/40/52/553274052.db2.gz QINWNKBMTUIEKJ-UHFFFAOYSA-N -1 3 500.552 1.651 50 0 KDAAHM O=C(c1cnc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1[O-])N1CCC2(CC1)OCCO2 ZINC000009495357 553274619 /nfs/dbraw/zinc/27/46/19/553274619.db2.gz VLBVLGBWCBOTFU-UHFFFAOYSA-N -1 3 519.576 1.035 50 0 KDAAHM CCOC(=O)N1CCN(C(=O)[C@@H](Cc2ccccc2)[N-]S(=O)(=O)c2cccc3nsnc32)CC1 ZINC000009692422 553297961 /nfs/dbraw/zinc/29/79/61/553297961.db2.gz TZEDBBHWZBUJLY-GOSISDBHSA-N -1 3 503.606 1.882 50 0 KDAAHM CCOC(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)[N-]S(=O)(=O)c2cccc3nsnc32)CC1 ZINC000009692423 553297899 /nfs/dbraw/zinc/29/78/99/553297899.db2.gz TZEDBBHWZBUJLY-SFHVURJKSA-N -1 3 503.606 1.882 50 0 KDAAHM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)CN3CCC(C(N)=O)(N4CCCCC4)CC3)cc2)n1 ZINC000009972211 553323078 /nfs/dbraw/zinc/32/30/78/553323078.db2.gz DLOZAQJZEWWPKL-UHFFFAOYSA-N -1 3 515.640 1.330 50 0 KDAAHM CC(C)C[N-]S(=O)(=O)c1cc(C(=O)OCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)c(Cl)cc1Cl ZINC000012541429 553389520 /nfs/dbraw/zinc/38/95/20/553389520.db2.gz HIMAQQPEHXTZKN-LBPRGKRZSA-N -1 3 515.437 1.730 50 0 KDAAHM CC(C)C[N-]S(=O)(=O)c1cc(C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)c(Cl)cc1Cl ZINC000012541602 553389712 /nfs/dbraw/zinc/38/97/12/553389712.db2.gz AXECFAYKEOQFEV-NSHDSACASA-N -1 3 501.410 1.388 50 0 KDAAHM CN(C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccccc2)c1)[C@@H]1CCS(=O)(=O)C1 ZINC000012541944 553389867 /nfs/dbraw/zinc/38/98/67/553389867.db2.gz YLURAGSWPKIHGD-QGZVFWFLSA-N -1 3 515.009 1.621 50 0 KDAAHM CN(C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccccc2)c1)[C@H]1CCS(=O)(=O)C1 ZINC000012541945 553389858 /nfs/dbraw/zinc/38/98/58/553389858.db2.gz YLURAGSWPKIHGD-KRWDZBQOSA-N -1 3 515.009 1.621 50 0 KDAAHM COc1ccc(NC(=O)CC[N-]S(=O)(=O)c2ccccc2F)cc1S(=O)(=O)N1CCOCC1 ZINC000012550922 553392905 /nfs/dbraw/zinc/39/29/05/553392905.db2.gz RHUDTTPEGVEURX-UHFFFAOYSA-N -1 3 501.558 1.162 50 0 KDAAHM COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1nc2nc(C)cc(C)c2c(=O)[n-]1 ZINC000012568338 553397689 /nfs/dbraw/zinc/39/76/89/553397689.db2.gz VGJFNCSMHHOXPI-UHFFFAOYSA-N -1 3 519.605 1.695 50 0 KDAAHM O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1[O-])Nc1ccc(N2CCOCC2)cc1 ZINC000012600469 553401355 /nfs/dbraw/zinc/40/13/55/553401355.db2.gz NBTBNPVHPOGMLS-UHFFFAOYSA-N -1 3 505.549 1.045 50 0 KDAAHM O=C(COC(=O)c1ccc([O-])cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 ZINC000012601253 553401807 /nfs/dbraw/zinc/40/18/07/553401807.db2.gz BYPZJJIJOJLHBD-UHFFFAOYSA-N -1 3 505.549 1.045 50 0 KDAAHM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)ccc2C)cc1 ZINC000012627682 553405047 /nfs/dbraw/zinc/40/50/47/553405047.db2.gz PNLVXTUTMBHOGP-UHFFFAOYSA-N -1 3 512.548 1.190 50 0 KDAAHM NS(=O)(=O)c1cccc(NC(=O)COC(=O)CC[N-]S(=O)(=O)c2ccccc2C(F)(F)F)c1 ZINC000012635508 553406750 /nfs/dbraw/zinc/40/67/50/553406750.db2.gz XDLBJASEJMQFEE-UHFFFAOYSA-N -1 3 509.484 1.203 50 0 KDAAHM COCCn1c(N)c(N(Cc2ccccc2)C(=O)CSCC(=O)Nc2ccc(OC)cc2)c(=O)[n-]c1=O ZINC000012908430 553427082 /nfs/dbraw/zinc/42/70/82/553427082.db2.gz PKTLRZMXSNVZLQ-UHFFFAOYSA-N -1 3 527.603 1.679 50 0 KDAAHM COCCn1c(N)c(N(Cc2ccccc2)C(=O)CSCC(=O)Nc2ccc(C)cc2)c(=O)[n-]c1=O ZINC000012996765 553431708 /nfs/dbraw/zinc/43/17/08/553431708.db2.gz ICULGJPBXHBXBT-UHFFFAOYSA-N -1 3 511.604 1.979 50 0 KDAAHM COC(=O)Cn1c(=O)c(C(=O)COC(=O)c2ccc(Cl)cc2[O-])c(N)n(Cc2ccccc2)c1=O ZINC000013068586 553444800 /nfs/dbraw/zinc/44/48/00/553444800.db2.gz JUEWLFYLGBBODQ-UHFFFAOYSA-N -1 3 501.879 1.212 50 0 KDAAHM CCc1nnc(NC(=O)CSc2nnc(Cc3cc(=O)[n-]c(=O)[nH]3)n2-c2ccc(OC)cc2)s1 ZINC000013136952 553453064 /nfs/dbraw/zinc/45/30/64/553453064.db2.gz HBIVGCKDNAHNEI-UHFFFAOYSA-N -1 3 500.566 1.388 50 0 KDAAHM CC[C@](C)(C(=O)NC1CCCC1)N(C(=O)C[C@@H]1NC(=O)[N-]C1=O)c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000013139145 553454028 /nfs/dbraw/zinc/45/40/28/553454028.db2.gz WLVWRBCXBRYPCG-AFMDSPMNSA-N -1 3 510.595 1.643 50 0 KDAAHM CC[C@@](C)(C(=O)NC1CCCC1)N(C(=O)C[C@@H]1NC(=O)[N-]C1=O)c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000013139147 553454071 /nfs/dbraw/zinc/45/40/71/553454071.db2.gz WLVWRBCXBRYPCG-SIBVEZHUSA-N -1 3 510.595 1.643 50 0 KDAAHM CC[C@](C)(C(=O)NC1CCCC1)N(C(=O)C[C@H]1NC(=O)[N-]C1=O)c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000013139148 553454033 /nfs/dbraw/zinc/45/40/33/553454033.db2.gz WLVWRBCXBRYPCG-NIYFSFCBSA-N -1 3 510.595 1.643 50 0 KDAAHM CC[C@@](C)(C(=O)NC1CCCC1)N(C(=O)C[C@H]1NC(=O)[N-]C1=O)c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000013139149 553454064 /nfs/dbraw/zinc/45/40/64/553454064.db2.gz WLVWRBCXBRYPCG-BCHFMIIMSA-N -1 3 510.595 1.643 50 0 KDAAHM CCOc1ccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCC(=O)Nc2nnc(C)s2)cc1 ZINC000013143850 553454559 /nfs/dbraw/zinc/45/45/59/553454559.db2.gz NTJGRJPQZVYHRT-UHFFFAOYSA-N -1 3 500.566 1.524 50 0 KDAAHM CCc1nnc(NC(=O)CSc2nnc(Cc3cc(=O)[n-]c(=O)[nH]3)n2-c2cccc(OC)c2)s1 ZINC000013147129 553455426 /nfs/dbraw/zinc/45/54/26/553455426.db2.gz FYSXOMVDOMKSQP-UHFFFAOYSA-N -1 3 500.566 1.388 50 0 KDAAHM COc1ccc(N(CC(=O)NCCc2ccc(Cl)cc2)S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)cc1 ZINC000013521412 553468302 /nfs/dbraw/zinc/46/83/02/553468302.db2.gz FRJWCEXOTGHDMH-UHFFFAOYSA-N -1 3 506.968 1.588 50 0 KDAAHM CCOc1ccc(N(CC(=O)NCCc2ccc(Cl)cc2)S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)cc1 ZINC000013521432 553468325 /nfs/dbraw/zinc/46/83/25/553468325.db2.gz ZTUAYJMLISRZBT-UHFFFAOYSA-N -1 3 520.995 1.978 50 0 KDAAHM CCOc1ccc(N(CC(=O)Nc2ccc(OC)cc2OC)S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)cc1 ZINC000015944076 553543703 /nfs/dbraw/zinc/54/37/03/553543703.db2.gz LYAVOXUZZATDQV-UHFFFAOYSA-N -1 3 518.548 1.622 50 0 KDAAHM COc1ccc(N(CC(=O)Nc2cc(Cl)ccc2OC)S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)cc1 ZINC000015944082 553543694 /nfs/dbraw/zinc/54/36/94/553543694.db2.gz CFKQAQIARRVLRY-UHFFFAOYSA-N -1 3 508.940 1.876 50 0 KDAAHM COc1ccc(-n2c(=O)c3cc([O-])ccc3nc2SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1OC ZINC000016044843 553554308 /nfs/dbraw/zinc/55/43/08/553554308.db2.gz VMYFQLBIQIITNO-HNNXBMFYSA-N -1 3 519.601 1.846 50 0 KDAAHM O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1[O-])Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000017466058 553596611 /nfs/dbraw/zinc/59/66/11/553596611.db2.gz RQJKSTXMPJXFRY-UHFFFAOYSA-N -1 3 588.060 1.647 50 0 KDAAHM CCC(=O)Nc1ccc2c(c1)CC1(C(=O)[N-]C(=O)NC1=O)[C@H]1CN(Cc3ccc4c(c3)OCO4)CCN21 ZINC000018117678 553605028 /nfs/dbraw/zinc/60/50/28/553605028.db2.gz CRLPJMFLPBWYCX-OAQYLSRUSA-N -1 3 505.531 1.363 50 0 KDAAHM CCC(=O)Nc1ccc2c(c1)CC1(C(=O)[N-]C(=O)NC1=O)[C@@H]1CN(Cc3ccc4c(c3)OCO4)CCN21 ZINC000018190465 553608084 /nfs/dbraw/zinc/60/80/84/553608084.db2.gz CRLPJMFLPBWYCX-NRFANRHFSA-N -1 3 505.531 1.363 50 0 KDAAHM COc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[n-]c(=O)n3-c2ccc(C)cc2)cc1OC ZINC000020069715 553676054 /nfs/dbraw/zinc/67/60/54/553676054.db2.gz BIJJDQPWMVNQHI-JOCHJYFZSA-N -1 3 504.421 1.991 50 0 KDAAHM COc1ccc(C(=O)N[C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[n-]c(=O)n3-c2ccc(C)cc2)cc1OC ZINC000020069717 553676154 /nfs/dbraw/zinc/67/61/54/553676154.db2.gz BIJJDQPWMVNQHI-QFIPXVFZSA-N -1 3 504.421 1.991 50 0 KDAAHM COc1ccc(N(CC(=O)Nc2ccc(OC)c(Cl)c2)S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)cc1 ZINC000020280478 553630940 /nfs/dbraw/zinc/63/09/40/553630940.db2.gz MRAOKEGTESFDLD-UHFFFAOYSA-N -1 3 508.940 1.876 50 0 KDAAHM CCOc1ccc(N(CC(=O)Nc2ccc(OC)c(OC)c2)S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)cc1 ZINC000020280483 553631048 /nfs/dbraw/zinc/63/10/48/553631048.db2.gz STPQLMNVWZXEJV-UHFFFAOYSA-N -1 3 518.548 1.622 50 0 KDAAHM CCOc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)cc1 ZINC000020280498 553631068 /nfs/dbraw/zinc/63/10/68/553631068.db2.gz AUSUMPNSYPEVDH-UHFFFAOYSA-N -1 3 516.532 1.011 50 0 KDAAHM CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2ncc(C(=O)NCCCN3CCOCC3)c([O-])c2c1 ZINC000020677710 553687718 /nfs/dbraw/zinc/68/77/18/553687718.db2.gz YPMBAKBKSXHCFX-UHFFFAOYSA-N -1 3 502.568 1.944 50 0 KDAAHM CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2[n-]cc(C(=O)NCCCN3CCOCC3)c(=O)c2c1 ZINC000020677710 553687717 /nfs/dbraw/zinc/68/77/17/553687717.db2.gz YPMBAKBKSXHCFX-UHFFFAOYSA-N -1 3 502.568 1.944 50 0 KDAAHM CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)C[N-]S(=O)(=O)/C=C/c2ccccc2)ccc1Cl ZINC000025422360 553808579 /nfs/dbraw/zinc/80/85/79/553808579.db2.gz UJHRZZBDSIJNKB-ZHACJKMWSA-N -1 3 515.997 1.662 50 0 KDAAHM O=C([N-]N1C(=O)c2ccc(C(=O)c3ccc4c(c3)C(=O)N(NC(=O)c3ccncc3)C4=O)cc2C1=O)c1ccncc1 ZINC000029061329 553844314 /nfs/dbraw/zinc/84/43/14/553844314.db2.gz DMCJSIXXDXXWHD-UHFFFAOYSA-N -1 3 560.482 1.590 50 0 KDAAHM NS(=O)(=O)c1ccc(CCNC(=O)[C@@H](Cc2ccccc2)[N-]S(=O)(=O)c2cccc3nsnc32)cc1 ZINC000029748731 553849801 /nfs/dbraw/zinc/84/98/01/553849801.db2.gz JWSUXYYWBYXPLG-HXUWFJFHSA-N -1 3 545.668 1.587 50 0 KDAAHM NS(=O)(=O)c1ccc(CCNC(=O)[C@H](Cc2ccccc2)[N-]S(=O)(=O)c2cccc3nsnc32)cc1 ZINC000029748733 553850212 /nfs/dbraw/zinc/85/02/12/553850212.db2.gz JWSUXYYWBYXPLG-FQEVSTJZSA-N -1 3 545.668 1.587 50 0 KDAAHM COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)COc1cc(=O)c2c([O-])c(-c3ccc4c(c3)OCCO4)coc-2c1 ZINC000032109459 553863282 /nfs/dbraw/zinc/86/32/82/553863282.db2.gz BWLXGEBYZZYXMK-GOSISDBHSA-N -1 3 521.482 1.939 50 0 biogenic KDAAHM COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)COc1cc([O-])c2c(c1)occ(-c1ccc3c(c1)OCCO3)c2=O ZINC000032109459 553863279 /nfs/dbraw/zinc/86/32/79/553863279.db2.gz BWLXGEBYZZYXMK-GOSISDBHSA-N -1 3 521.482 1.939 50 0 biogenic KDAAHM COCCn1c(N)c(N(Cc2ccccc2)C(=O)CSCC(=O)Nc2cccc(C)c2)c(=O)[n-]c1=O ZINC000032981924 553884760 /nfs/dbraw/zinc/88/47/60/553884760.db2.gz ILEIQRHUHSQHAW-UHFFFAOYSA-N -1 3 511.604 1.979 50 0 KDAAHM CCOC(=O)N1CCN(C(=O)c2ccc(N3CCNCC3)c([N-]S(=O)(=O)c3ccc(F)cc3)c2)CC1 ZINC000033032951 553891848 /nfs/dbraw/zinc/89/18/48/553891848.db2.gz FAMFLKVSELSVEL-UHFFFAOYSA-N -1 3 519.599 1.950 50 0 KDAAHM CN(CC(=O)N1CCCC1)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000033032965 553891840 /nfs/dbraw/zinc/89/18/40/553891840.db2.gz LNQHKBTWJNMZJK-UHFFFAOYSA-N -1 3 503.600 1.731 50 0 KDAAHM CCN(CC)C(=O)CN(C)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000033032967 553891667 /nfs/dbraw/zinc/89/16/67/553891667.db2.gz OFFPPOPYJKYYBW-UHFFFAOYSA-N -1 3 505.616 1.977 50 0 KDAAHM COc1ccc(S(=O)(=O)[N-]c2cc(C(=O)N(C)CC(=O)N3CCCC3)ccc2N2CCNCC2)cc1 ZINC000033032997 553891595 /nfs/dbraw/zinc/89/15/95/553891595.db2.gz KBKLLANJJXTFCO-UHFFFAOYSA-N -1 3 515.636 1.600 50 0 KDAAHM CCN(CC)C(=O)CN(C)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(OC)cc2)c1 ZINC000033033000 553891810 /nfs/dbraw/zinc/89/18/10/553891810.db2.gz FLGNXVGJJKSJJV-UHFFFAOYSA-N -1 3 517.652 1.846 50 0 KDAAHM CCCNC(=O)CN(C)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(OC)cc2)c1 ZINC000033033002 553891711 /nfs/dbraw/zinc/89/17/11/553891711.db2.gz JWXPTJUWSUAXCP-UHFFFAOYSA-N -1 3 503.625 1.504 50 0 KDAAHM Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)N(C)CC(=O)N3CCOCC3)ccc2N2CCNCC2)cc1 ZINC000033033192 553892247 /nfs/dbraw/zinc/89/22/47/553892247.db2.gz WVRQKKXCPPGJKG-UHFFFAOYSA-N -1 3 515.636 1.136 50 0 KDAAHM COCCNC(=O)CN(C)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(C)cc2)c1 ZINC000033033196 553892146 /nfs/dbraw/zinc/89/21/46/553892146.db2.gz XFBUAJMCLCZELG-UHFFFAOYSA-N -1 3 503.625 1.040 50 0 KDAAHM COc1ccc(OC)c(S(=O)(=O)[N-]c2cc(C(=O)N3CCN(C)CC3)ccc2N2CCNCC2)c1 ZINC000033033230 553892239 /nfs/dbraw/zinc/89/22/39/553892239.db2.gz YJBCHMDSYIBXOB-UHFFFAOYSA-N -1 3 503.625 1.302 50 0 KDAAHM COc1ccc(S(=O)(=O)[N-]c2cc(C(=O)N3CCN(C)CC3)ccc2N2CCNCC2)cc1OC ZINC000033033246 553892220 /nfs/dbraw/zinc/89/22/20/553892220.db2.gz WBRNIRYQLHVUMN-UHFFFAOYSA-N -1 3 503.625 1.302 50 0 KDAAHM CCN1CCN(C(=O)c2ccc(N3CCNCC3)c([N-]S(=O)(=O)c3ccc(OC)c(OC)c3)c2)CC1 ZINC000033033250 553892136 /nfs/dbraw/zinc/89/21/36/553892136.db2.gz XMGCJBKBNURYBT-UHFFFAOYSA-N -1 3 517.652 1.692 50 0 KDAAHM CCOC(=O)N1CCN(C(=O)c2ccc(N3CCNCC3)c([N-]S(=O)(=O)c3cccs3)c2)CC1 ZINC000033033287 553892002 /nfs/dbraw/zinc/89/20/02/553892002.db2.gz HLGSNDUBDVPXBF-UHFFFAOYSA-N -1 3 507.638 1.873 50 0 KDAAHM COCCNC(=O)CN(C)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(C)cc2C)c1 ZINC000033033338 553892700 /nfs/dbraw/zinc/89/27/00/553892700.db2.gz SIHWHDAAFAHHQQ-UHFFFAOYSA-N -1 3 517.652 1.348 50 0 KDAAHM COCCNC(=O)CN(C)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(C)c(C)c2)c1 ZINC000033033369 553892626 /nfs/dbraw/zinc/89/26/26/553892626.db2.gz MRWOKFIWXBSQAD-UHFFFAOYSA-N -1 3 517.652 1.348 50 0 KDAAHM COc1ccc(Cl)cc1S(=O)(=O)[N-]c1cc(C(=O)N2CCN(C)CC2)ccc1N1CCNCC1 ZINC000033033403 553892677 /nfs/dbraw/zinc/89/26/77/553892677.db2.gz FJDLSAWDLWUTER-UHFFFAOYSA-N -1 3 508.044 1.947 50 0 KDAAHM CNC(=O)CN(C)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2cc(Cl)ccc2OC)c1 ZINC000033033417 553892753 /nfs/dbraw/zinc/89/27/53/553892753.db2.gz HSGKOJDIECJRLU-UHFFFAOYSA-N -1 3 510.016 1.377 50 0 KDAAHM CNC(=O)CN(C)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(CC(C)C)cc2)c1 ZINC000033033445 553892731 /nfs/dbraw/zinc/89/27/31/553892731.db2.gz HEBCOFLPYIOJQM-UHFFFAOYSA-N -1 3 501.653 1.914 50 0 KDAAHM Cc1ccccc1S(=O)(=O)[N-]c1cc(C(=O)N(C)CC(=O)N2CCOCC2)ccc1N1CCNCC1 ZINC000033033525 553892576 /nfs/dbraw/zinc/89/25/76/553892576.db2.gz KDOIDBLUJSNBFV-UHFFFAOYSA-N -1 3 515.636 1.136 50 0 KDAAHM COCCNC(=O)CN(C)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccccc2C)c1 ZINC000033033530 553892723 /nfs/dbraw/zinc/89/27/23/553892723.db2.gz KZFYSYQEDTWHMY-UHFFFAOYSA-N -1 3 503.625 1.040 50 0 KDAAHM CCCNC(=O)CN(C)C(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(OCC)cc2)c1 ZINC000033033557 553892957 /nfs/dbraw/zinc/89/29/57/553892957.db2.gz RKATXOWIUFGBMP-UHFFFAOYSA-N -1 3 517.652 1.894 50 0 KDAAHM CC(=O)Nc1ccc(C)cc1S(=O)(=O)[N-]c1cc(C(=O)N2CCN(C)CC2)ccc1N1CCNCC1 ZINC000033033561 553893067 /nfs/dbraw/zinc/89/30/67/553893067.db2.gz WGSWUFYVGFFTDB-UHFFFAOYSA-N -1 3 514.652 1.551 50 0 KDAAHM CC(=O)Nc1ccc(C)cc1S(=O)(=O)[N-]c1cc(C(=O)N2CCOCC2)ccc1N1CCNCC1 ZINC000033033575 553892919 /nfs/dbraw/zinc/89/29/19/553892919.db2.gz VZZFUDARGGMACZ-UHFFFAOYSA-N -1 3 501.609 1.636 50 0 KDAAHM O=C(COc1ccccc1)N1CCN(c2nc(CN3CCN(c4ccccc4F)CC3)cc(=O)[n-]2)CC1 ZINC000035926282 554098682 /nfs/dbraw/zinc/09/86/82/554098682.db2.gz AJIAMXPFPYPSLC-UHFFFAOYSA-N -1 3 506.582 1.959 50 0 KDAAHM O=C(COc1ccccc1)N1CCN(c2nc(CN3CCN(Cc4ccccc4)CC3)cc(=O)[n-]2)CC1 ZINC000035926329 554099063 /nfs/dbraw/zinc/09/90/63/554099063.db2.gz BCZXPCJDJMCYNE-UHFFFAOYSA-N -1 3 502.619 1.815 50 0 KDAAHM COc1ccc(CC(=O)N2CCN(c3nc(CN4CCN(Cc5ccccc5)CC4)cc(=O)[n-]3)CC2)cc1 ZINC000035926331 554099169 /nfs/dbraw/zinc/09/91/69/554099169.db2.gz ITVZISIJYOBPFY-UHFFFAOYSA-N -1 3 516.646 1.988 50 0 KDAAHM O=C(COCc1ccccc1)N1CCN(c2nc(CN3CCN(Cc4ccccc4)CC3)cc(=O)[n-]2)CC1 ZINC000035926341 554099074 /nfs/dbraw/zinc/09/90/74/554099074.db2.gz DBPVKHJYITYIGM-UHFFFAOYSA-N -1 3 516.646 1.953 50 0 KDAAHM CC(C)(C)C(=O)N1CCCN(c2nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)cc(=O)[n-]2)CC1 ZINC000035926370 554099322 /nfs/dbraw/zinc/09/93/22/554099322.db2.gz ZZNULJFALPXEFH-UHFFFAOYSA-N -1 3 510.639 1.901 50 0 KDAAHM CCOC(=O)CCC(=O)N1CCN(c2nc(CN3CCN(c4cc(C)ccc4C)CC3)cc(=O)[n-]2)CC1 ZINC000035926722 554100407 /nfs/dbraw/zinc/10/04/07/554100407.db2.gz ZYNWWFCOBJNZCX-UHFFFAOYSA-N -1 3 510.639 1.701 50 0 KDAAHM Cc1ccc(S(=O)(=O)N2CCN(c3nc(CN4CCN(Cc5ccccc5)CC4)cc(=O)[n-]3)CC2)cc1 ZINC000035926807 554100949 /nfs/dbraw/zinc/10/09/49/554100949.db2.gz LRVIWYYDYSQDTO-UHFFFAOYSA-N -1 3 522.675 1.907 50 0 KDAAHM CC(=O)N1CCc2cc(Br)c(S(=O)(=O)[N-]CCc3ccc(S(N)(=O)=O)cc3)cc21 ZINC000040450191 554284986 /nfs/dbraw/zinc/28/49/86/554284986.db2.gz HCZJTWTYJRXDDH-UHFFFAOYSA-N -1 3 502.412 1.527 50 0 KDAAHM CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)[N-]CCc3ccc(S(N)(=O)=O)cc3)cc21 ZINC000044139547 554301283 /nfs/dbraw/zinc/30/12/83/554301283.db2.gz PSTFWQXIDWFMRV-UHFFFAOYSA-N -1 3 516.439 1.917 50 0 KDAAHM NS(=O)(=O)c1ccc(CCNC(=O)[C@@H]([N-]S(=O)(=O)c2cccc3nsnc32)c2ccccc2)cc1 ZINC000066252317 554529836 /nfs/dbraw/zinc/52/98/36/554529836.db2.gz WRHVNPFKUJFQOY-FQEVSTJZSA-N -1 3 531.641 1.717 50 0 KDAAHM NS(=O)(=O)c1ccc(CCNC(=O)[C@H]([N-]S(=O)(=O)c2cccc3nsnc32)c2ccccc2)cc1 ZINC000066252318 554529844 /nfs/dbraw/zinc/52/98/44/554529844.db2.gz WRHVNPFKUJFQOY-HXUWFJFHSA-N -1 3 531.641 1.717 50 0 KDAAHM C/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCCc3ccc([O-])c(c3)Oc3ccc(cc3)CCOC(=O)C[C@H]21 ZINC000067911218 554536667 /nfs/dbraw/zinc/53/66/67/554536667.db2.gz YRQNFHSTTZXQBU-HTVHDVGDSA-N -1 3 628.627 1.379 50 0 biogenic,in-vitro KDAAHM CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=O)Cc3cscn3)c([O-])c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000070664795 553595308 /nfs/dbraw/zinc/59/53/08/553595308.db2.gz WAEKSZJQJUDRCQ-GIDFYXQGSA-N -1 3 565.553 1.736 50 0 biogenic KDAAHM CC(C)C[C@@H](NC(=O)COc1cc(=O)c2c([O-])c(-c3ccc4c(c3)OCCO4)coc-2c1)C(=O)NCC(N)=O ZINC000070665556 553596638 /nfs/dbraw/zinc/59/66/38/553596638.db2.gz WUHOEYOFJCYKLD-GOSISDBHSA-N -1 3 539.541 1.448 50 0 biogenic KDAAHM CC(C)C[C@@H](NC(=O)COc1cc([O-])c2c(c1)occ(-c1ccc3c(c1)OCCO3)c2=O)C(=O)NCC(N)=O ZINC000070665556 553596637 /nfs/dbraw/zinc/59/66/37/553596637.db2.gz WUHOEYOFJCYKLD-GOSISDBHSA-N -1 3 539.541 1.448 50 0 biogenic KDAAHM CC(C)(C)OC(=O)CN1CCN(CC(=O)[O-])CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1 ZINC000071788591 553639901 /nfs/dbraw/zinc/63/99/01/553639901.db2.gz RVUXZXMKYMSWOM-UHFFFAOYSA-N -1 3 572.744 1.318 50 0 KDAAHM CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000085545908 553683500 /nfs/dbraw/zinc/68/35/00/553683500.db2.gz QSBGWDDCOJYQGY-KOQODJNWSA-N -1 3 774.920 1.187 50 0 aggregator,endogenous,in-man KDAAHM CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000085545908 553683496 /nfs/dbraw/zinc/68/34/96/553683496.db2.gz QSBGWDDCOJYQGY-KOQODJNWSA-N -1 3 774.920 1.187 50 0 aggregator,endogenous,in-man KDAAHM Cc1ccc(/C=C/S(=O)(=O)[N-]CC(=O)OCC(=O)Nc2cc3[nH]c(=O)[nH]c3cc2Br)cc1 ZINC000097981019 553991702 /nfs/dbraw/zinc/99/17/02/553991702.db2.gz WPGGTLXOOSJELG-VOTSOKGWSA-N -1 3 523.365 1.999 50 0 KDAAHM Cn1nnnc1SCC(=O)Nc1ccc(C(C)(C)c2ccc(NC(=O)CSc3nnnn3C)c(O)c2)cc1[O-] ZINC000097994891 554033024 /nfs/dbraw/zinc/03/30/24/554033024.db2.gz WMNQBUGGPYCKBR-UHFFFAOYSA-N -1 3 570.661 1.932 50 0 KDAAHM COC(=O)[C@]([O-])(c1ccc2c(c1)CCN2[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O)C(F)(F)F ZINC000098005949 554059927 /nfs/dbraw/zinc/05/99/27/554059927.db2.gz IJOAIKTXOURHMD-ZNMAMXLYSA-N -1 3 605.515 1.055 50 0 KDAAHM O=C1c2ccc(Oc3cccc(Oc4ccc5c(c4)C(=O)N(c4c[nH]c(=O)[nH]c4=O)C5=O)c3)cc2C(=O)N1c1c[nH]c(=O)[n-]c1=O ZINC000098043414 554127111 /nfs/dbraw/zinc/12/71/11/554127111.db2.gz LGBOKHARKPVCNG-UHFFFAOYSA-N -1 3 620.490 1.626 50 0 KDAAHM COCCNC(=O)c1cnc2ccc(S(=O)(=O)N(CCCN3CCOCC3)Cc3ccco3)cc2c1[O-] ZINC000098049780 554169119 /nfs/dbraw/zinc/16/91/19/554169119.db2.gz AYHGOYHWDXGVPN-UHFFFAOYSA-N -1 3 532.619 1.411 50 0 KDAAHM CC(=O)Nc1ccc(S(=O)(=O)[N-][C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)cc1 ZINC000100229793 554255041 /nfs/dbraw/zinc/25/50/41/554255041.db2.gz KJCMZQXFFDGQSO-OAQYLSRUSA-N -1 3 537.476 1.232 50 0 KDAAHM CC(=O)Nc1ccc(S(=O)(=O)[N-][C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)cc1 ZINC000100229797 554255010 /nfs/dbraw/zinc/25/50/10/554255010.db2.gz KJCMZQXFFDGQSO-NRFANRHFSA-N -1 3 537.476 1.232 50 0 KDAAHM CC(=O)Nc1ccc(S(=O)(=O)[N-][C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3CCc2ccccc2)cc1 ZINC000100229799 554255032 /nfs/dbraw/zinc/25/50/32/554255032.db2.gz BXDRWSPIFYOJCJ-JOCHJYFZSA-N -1 3 551.503 1.426 50 0 KDAAHM CC(=O)Nc1ccc(S(=O)(=O)[N-][C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3CCc2ccccc2)cc1 ZINC000100229801 554255191 /nfs/dbraw/zinc/25/51/91/554255191.db2.gz BXDRWSPIFYOJCJ-QFIPXVFZSA-N -1 3 551.503 1.426 50 0 KDAAHM COc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@]([N-]S(=O)(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N3)cc1 ZINC000100868989 554497525 /nfs/dbraw/zinc/49/75/25/554497525.db2.gz UHJBMHGOKUQDBE-LJQANCHMSA-N -1 3 530.868 1.876 50 0 KDAAHM COc1ccc(-n2c3c(c(=O)[nH]c2=O)[C@@]([N-]S(=O)(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N3)cc1 ZINC000100868992 554497467 /nfs/dbraw/zinc/49/74/67/554497467.db2.gz UHJBMHGOKUQDBE-IBGZPJMESA-N -1 3 530.868 1.876 50 0 KDAAHM COc1cc(C(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[n-]c(=O)n3-c2ccc(C)cc2)cc(OC)c1OC ZINC000100934243 554528615 /nfs/dbraw/zinc/52/86/15/554528615.db2.gz BYVYMBSGWAVVPP-HSZRJFAPSA-N -1 3 534.447 2.000 50 0 KDAAHM COc1cc(C(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[n-]c(=O)n3-c2ccc(F)cc2)cc(OC)c1OC ZINC000100934246 554528660 /nfs/dbraw/zinc/52/86/60/554528660.db2.gz XUBPLUNHHFDFLS-JOCHJYFZSA-N -1 3 538.410 1.830 50 0 KDAAHM COc1cc(C(=O)N[C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[n-]c(=O)n3-c2ccc(F)cc2)cc(OC)c1OC ZINC000100934249 554528587 /nfs/dbraw/zinc/52/85/87/554528587.db2.gz XUBPLUNHHFDFLS-QFIPXVFZSA-N -1 3 538.410 1.830 50 0 KDAAHM COc1cc(C(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[n-]c(=O)n3-c2ccccc2)cc(OC)c1OC ZINC000100934650 554528862 /nfs/dbraw/zinc/52/88/62/554528862.db2.gz FXNXTNSJQPJGIN-JOCHJYFZSA-N -1 3 520.420 1.691 50 0 KDAAHM COc1cc(C(=O)N[C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[n-]c(=O)n3-c2ccccc2)cc(OC)c1OC ZINC000100934654 554528877 /nfs/dbraw/zinc/52/88/77/554528877.db2.gz FXNXTNSJQPJGIN-QFIPXVFZSA-N -1 3 520.420 1.691 50 0 KDAAHM C[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000102778263 555064350 /nfs/dbraw/zinc/06/43/50/555064350.db2.gz JLPVRIOGPLZFDF-HNNXBMFYSA-N -1 3 548.014 1.222 50 0 KDAAHM NC(=O)c1cc(NC(=O)CC[N-]S(=O)(=O)c2cc(Br)ccc2Br)cc(C(N)=O)c1 ZINC000102993255 555193437 /nfs/dbraw/zinc/19/34/37/555193437.db2.gz YWBKZNDWHDVPFN-UHFFFAOYSA-N -1 3 548.213 1.717 50 0 KDAAHM CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N(Cc2ccccc2)c2c(N)n(CCOC)c(=O)[n-]c2=O)C1=O ZINC000103028723 555218059 /nfs/dbraw/zinc/21/80/59/555218059.db2.gz RBFUYHINZIRMDS-MHZLTWQESA-N -1 3 534.573 1.156 50 0 KDAAHM CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N(Cc2ccccc2)c2c(N)n(CCOC)c(=O)[n-]c2=O)C1=O ZINC000103028726 555218043 /nfs/dbraw/zinc/21/80/43/555218043.db2.gz RBFUYHINZIRMDS-HHHXNRCGSA-N -1 3 534.573 1.156 50 0 KDAAHM C[N-]S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)ccc1Cl ZINC000103070688 555251387 /nfs/dbraw/zinc/25/13/87/555251387.db2.gz NOVMGNXUAKMPOQ-UHFFFAOYSA-N -1 3 566.441 1.718 50 0 KDAAHM O=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000103138333 555308271 /nfs/dbraw/zinc/30/82/71/555308271.db2.gz RGNWBUUSPLBRLQ-UHFFFAOYSA-N -1 3 526.600 1.861 50 0 KDAAHM CCN(CC)S(=O)(=O)c1cccc([N-]C(=O)c2c([S-])n(-c3cccc(S(=O)(=O)N(C)C)c3)c3cc(C(=O)NCCO)cc[n+]32)c1 ZINC000150386713 571469540 /nfs/dbraw/zinc/46/95/40/571469540.db2.gz CIJNGUUCLSFWAJ-UHFFFAOYSA-O -1 3 675.835 1.760 50 0 KDAAHM COC(=O)[C@]([O-])(c1ccc2c(c1)CCN2[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)C(F)(F)F ZINC000245255458 572221907 /nfs/dbraw/zinc/22/19/07/572221907.db2.gz IJOAIKTXOURHMD-MYSWHGEBSA-N -1 3 605.515 1.055 50 0 KDAAHM COC(=O)[C@]([O-])(c1ccc2c(c1)CCN2[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)C(F)(F)F ZINC000245255459 572222117 /nfs/dbraw/zinc/22/21/17/572222117.db2.gz IJOAIKTXOURHMD-QKFZZVSKSA-N -1 3 605.515 1.055 50 0 KDAAHM COC(=O)[C@]([O-])(c1ccc2c(c1)CCN2[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)C(F)(F)F ZINC000245255460 572222124 /nfs/dbraw/zinc/22/21/24/572222124.db2.gz IJOAIKTXOURHMD-ZMKNDQDQSA-N -1 3 605.515 1.055 50 0 KDAAHM [O-]c1ccc(I)cc1C=NN=c1nc(N2CCOCC2)[nH]c(N2CCOCC2)n1 ZINC000252623217 572270012 /nfs/dbraw/zinc/27/00/12/572270012.db2.gz OMOZVLHKWZXUCX-UHFFFAOYSA-N -1 3 511.324 1.301 50 0 KDAAHM [O-]c1ccc(I)cc1CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000252623217 572270011 /nfs/dbraw/zinc/27/00/11/572270011.db2.gz OMOZVLHKWZXUCX-UHFFFAOYSA-N -1 3 511.324 1.301 50 0 KDAAHM CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C(=O)Cc3cscn3)c([O-])c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000253500753 572294426 /nfs/dbraw/zinc/29/44/26/572294426.db2.gz WAEKSZJQJUDRCQ-ARXROMJUSA-N -1 3 565.553 1.736 50 0 KDAAHM [NH3+]CCCCCC(=O)OC[C@@H]1O[C@H](Oc2ccc(-c3coc4cc([O-])cc([O-])c4c3=O)cc2)[C@@H](O)[C@H](O)[C@H]1O ZINC000253531134 572298630 /nfs/dbraw/zinc/29/86/30/572298630.db2.gz FYZDYCPLLSEHER-NBBGBEJASA-N -1 3 545.541 1.120 50 0 KDAAHM [NH3+]CCCCCC(=O)OC[C@@H]1O[C@@H](Oc2ccc(-c3coc4cc([O-])cc([O-])c4c3=O)cc2)[C@@H](O)[C@H](O)[C@H]1O ZINC000253531135 572298600 /nfs/dbraw/zinc/29/86/00/572298600.db2.gz FYZDYCPLLSEHER-XZBVMJHXSA-N -1 3 545.541 1.120 50 0 KDAAHM C[C@@H]1CN(S(=O)(=O)c2ccc(C3(c4ccc(S(=O)(=O)N5C[C@@H](C)O[C@@H](C)C5)cc4)NC(=O)[N-]C3=O)cc2)C[C@H](C)O1 ZINC000253603905 572300790 /nfs/dbraw/zinc/30/07/90/572300790.db2.gz OSDQAXNIGKQTPQ-FGYAAKKASA-N -1 3 606.723 1.365 50 0 KDAAHM C[C@@H]1CN(S(=O)(=O)c2ccc([C@@]3(c4ccc(S(=O)(=O)N5C[C@H](C)O[C@@H](C)C5)cc4)NC(=O)[N-]C3=O)cc2)C[C@@H](C)O1 ZINC000253603907 572300785 /nfs/dbraw/zinc/30/07/85/572300785.db2.gz OSDQAXNIGKQTPQ-IGKIHSSHSA-N -1 3 606.723 1.365 50 0 KDAAHM C[C@@H]1CN(S(=O)(=O)c2ccc([C@@]3(c4ccc(S(=O)(=O)N5C[C@@H](C)O[C@@H](C)C5)cc4)NC(=O)[N-]C3=O)cc2)C[C@@H](C)O1 ZINC000253603911 572300818 /nfs/dbraw/zinc/30/08/18/572300818.db2.gz OSDQAXNIGKQTPQ-NXUVSVOWSA-N -1 3 606.723 1.365 50 0 KDAAHM C[C@@H]1CN(S(=O)(=O)c2ccc([C@@]3(c4ccc(S(=O)(=O)N5C[C@H](C)O[C@@H](C)C5)cc4)NC(=O)[N-]C3=O)cc2)C[C@H](C)O1 ZINC000253603916 572300814 /nfs/dbraw/zinc/30/08/14/572300814.db2.gz OSDQAXNIGKQTPQ-VOZIDXOZSA-N -1 3 606.723 1.365 50 0 KDAAHM O=c1[n-]c(=O)c(S(=O)(=O)N2CCC(N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)CC2)c[nH]1 ZINC000618256878 1066354968 /nfs/dbraw/zinc/35/49/68/1066354968.db2.gz NBDZCWHXDFGVIY-UHFFFAOYSA-N -1 3 522.937 1.930 50 0 KDAAHM Cc1nc(C)c(CC(=O)N2CCC3(Cc4cn(nn4)CCCOc4ccc(cc4)CCNC3=O)CC2)c(=O)[n-]1 ZINC000952856679 1066362604 /nfs/dbraw/zinc/36/26/04/1066362604.db2.gz KYUNFXBGTHTBLZ-UHFFFAOYSA-N -1 3 533.633 1.926 50 0 KDAAHM COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(CCC(=O)[O-])C[C@@H]1NC(=O)CN(CCCO)C2=O ZINC000952857301 1066365785 /nfs/dbraw/zinc/36/57/85/1066365785.db2.gz VOYKQVVVWDMFIL-GOTSBHOMSA-N -1 3 541.601 1.876 50 0 KDAAHM COc1cccc(CCNC(=O)[C@@H]2Cc3ccc(cc3)Oc3ccc([O-])c(c3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N2)c1 ZINC000952858968 1066370247 /nfs/dbraw/zinc/37/02/47/1066370247.db2.gz KOBOUYZVLPDDTM-SVSIVRFYSA-N -1 3 604.660 1.577 50 0 KDAAHM C[C@@H](O)[C@@H]1NC(=O)c2cc(ccc2[O-])Oc2ccc(cc2)C[C@@H](C(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)NC(=O)[C@H](C)NC1=O ZINC000952861620 1066371753 /nfs/dbraw/zinc/37/17/53/1066371753.db2.gz COAUXEHYKIOFKR-KNAYWRKHSA-N -1 3 643.697 1.017 50 0 KDAAHM Cc1nc(C)c(CC(=O)N2CCNC(=O)[C@@H](CC(C)C)NC(=O)c3cc(F)ccc3OCCn3cc(nn3)CC2)c(=O)[n-]1 ZINC000952861834 1066372644 /nfs/dbraw/zinc/37/26/44/1066372644.db2.gz IBEHGFXMRAXVPJ-XMMPIXPASA-N -1 3 596.664 1.497 50 0 KDAAHM COc1cccc2c1OCCCn1cc(nn1)CCN(C(=O)Cc1c(C)nc(C)[n-]c1=O)CCNC(=O)[C@H](Cc1ccccc1)NC2=O ZINC000952862997 1066376555 /nfs/dbraw/zinc/37/65/55/1066376555.db2.gz QAAUGSMRDIMELC-NDEPHWFRSA-N -1 3 656.744 1.953 50 0 KDAAHM COc1ccc(C(=O)N2CCC3(CC2)Cc2cn(nn2)CCCNC(=O)[C@H](Cc2ccccc2)NC3=O)c([O-])c1 ZINC000952864779 1066385662 /nfs/dbraw/zinc/38/56/62/1066385662.db2.gz ZUICRXFQOGYPTH-DEOSSOPVSA-N -1 3 546.628 1.705 50 0 KDAAHM CC(C)C[C@H]1NC(=O)Cc2cccc(c2)OCC(=O)NCCCN(C(=O)c2ccccc2[O-])CCCCNC(=O)[C@H]([C@@H](C)O)NC1=O ZINC000952975419 1066393071 /nfs/dbraw/zinc/39/30/71/1066393071.db2.gz NKHITUKDSHIWNK-VDALTMKYSA-N -1 3 653.777 1.269 50 0 KDAAHM