smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c2nc(SCC(=O)N3CC(=O)Nc4ccccc43)n(Cc3ccc(F)cc3)c2c(=O)n(C)c1=O ZINC000000798912 551543266 /nfs/dbraw/zinc/54/32/66/551543266.db2.gz IWVPITKFMCEYML-UHFFFAOYSA-N 0 0 508.535 1.699 40 0 KDABRN COc1ccc(-c2nnn(CC(=O)N(CCCN3CCOCC3)[C@@H](C)C(=O)NC3CCCC3)n2)cc1OC ZINC000000885931 551558143 /nfs/dbraw/zinc/55/81/43/551558143.db2.gz NJFQGHRGWLQVGK-IBGZPJMESA-N 0 0 529.642 1.356 40 0 KDABRN COc1ccc(-c2nnn(CC(=O)N(CCCN3CCOCC3)[C@H](C)C(=O)NC3CCCC3)n2)cc1OC ZINC000000885933 551558083 /nfs/dbraw/zinc/55/80/83/551558083.db2.gz NJFQGHRGWLQVGK-LJQANCHMSA-N 0 0 529.642 1.356 40 0 KDABRN Cc1ccc(-c2nnn(CC(=O)N(CCN3CCOCC3)[C@H](C(=O)NC3CCCC3)c3ccco3)n2)o1 ZINC000000886076 551558722 /nfs/dbraw/zinc/55/87/22/551558722.db2.gz SULVQMJCXKWZIZ-QHCPKHFHSA-N 0 0 511.583 1.795 40 0 KDABRN Cc1ccc(-c2nnn(CC(=O)N(CCN3CCOCC3)[C@@H](C(=O)NC3CCCC3)c3ccco3)n2)o1 ZINC000000886077 551558645 /nfs/dbraw/zinc/55/86/45/551558645.db2.gz SULVQMJCXKWZIZ-HSZRJFAPSA-N 0 0 511.583 1.795 40 0 KDABRN O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1-c1ccccc1)N1CCOCC1 ZINC000000923609 551577890 /nfs/dbraw/zinc/57/78/90/551577890.db2.gz CFQNAXRPEUBXAJ-UHFFFAOYSA-N 0 0 529.644 1.906 40 0 KDABRN COc1ccc(CCNC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc1OC ZINC000000930461 551581501 /nfs/dbraw/zinc/58/15/01/551581501.db2.gz REMHIRZTTHUGID-UHFFFAOYSA-N 0 0 523.615 1.950 40 0 KDABRN CCOc1cc(C(=S)N2CCOCC2)cc(I)c1OCC(=O)N1CCOCC1 ZINC000001105959 551610088 /nfs/dbraw/zinc/61/00/88/551610088.db2.gz ZVZXKBDMZSZHHL-UHFFFAOYSA-N 0 0 520.389 1.935 40 0 KDABRN COc1cc(C(=O)NC(=S)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc(OC)c1OC ZINC000001311502 551639573 /nfs/dbraw/zinc/63/95/73/551639573.db2.gz RBSFNNMHLQGVOS-UHFFFAOYSA-N 0 0 508.622 1.921 40 0 KDABRN Cn1c2ncn(CC(=O)N(CC(=O)NC3CCCCC3)Cc3ccccc3Cl)c2c(=O)n(C)c1=O ZINC000001329601 551644490 /nfs/dbraw/zinc/64/44/90/551644490.db2.gz PAKNICGIQUUGSR-UHFFFAOYSA-N 0 0 500.987 1.565 40 0 KDABRN COc1ccc(-n2ncc3c2ncn(CC(=O)Nc2ccc(S(=O)(=O)N4CCOCC4)cc2)c3=O)cc1 ZINC000001330825 551644726 /nfs/dbraw/zinc/64/47/26/551644726.db2.gz CXQHWRMGNXUISJ-UHFFFAOYSA-N 0 0 524.559 1.250 40 0 KDABRN Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(S(=O)(=O)N(C)C)cc3)CC2)cc1 ZINC000001368464 551649220 /nfs/dbraw/zinc/64/92/20/551649220.db2.gz YLOABMLUYCPTHS-UHFFFAOYSA-N 0 0 501.652 1.331 40 0 KDABRN Cc1cc(NC(=O)[C@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)[C@H](C(=O)NCc4ccccc4)[C@@]34C=C[C@]2(C)O4)no1 ZINC000001380920 551658284 /nfs/dbraw/zinc/65/82/84/551658284.db2.gz JAHWIZMBXJXWMQ-JOHOXCDKSA-N 0 0 506.559 1.958 40 0 KDABRN COC(=O)C1=c2s/c(=C/c3ccccc3OC)c(=O)n2C(N)=C(C(=O)OC)[C@@H]1c1ccccc1OC ZINC000001436627 551671149 /nfs/dbraw/zinc/67/11/49/551671149.db2.gz OVECOZGWFQYZJK-BIRYMOPTSA-N 0 0 508.552 1.177 40 0 KDABRN COC(=O)C1=c2s/c(=C/c3ccccc3OC)c(=O)n2C(N)=C(C(=O)OC)[C@H]1c1ccccc1OC ZINC000001436629 551671200 /nfs/dbraw/zinc/67/12/00/551671200.db2.gz OVECOZGWFQYZJK-HJDVLLJCSA-N 0 0 508.552 1.177 40 0 KDABRN COc1c(OC)c([C@@]2(O)c3ccccc3N(C)C2=O)c2c(c1[C@@]1(O)c3ccccc3N(C)C1=O)OCO2 ZINC000001612072 551686253 /nfs/dbraw/zinc/68/62/53/551686253.db2.gz FWPKQBNHQLCXLY-SVBPBHIXSA-N 0 0 504.495 1.857 40 0 KDABRN COc1c(OC)c([C@]2(O)c3ccccc3N(C)C2=O)c2c(c1[C@]1(O)c3ccccc3N(C)C1=O)OCO2 ZINC000001612073 551686274 /nfs/dbraw/zinc/68/62/74/551686274.db2.gz FWPKQBNHQLCXLY-KAYWLYCHSA-N 0 0 504.495 1.857 40 0 KDABRN COC(=O)C(O)=C(C(=O)C(=O)Nc1ccccc1C(N)=O)c1nc2ccc(C(=O)c3ccccc3)cc2[nH]c1=O ZINC000001627918 551686779 /nfs/dbraw/zinc/68/67/79/551686779.db2.gz YRFHFYADBWEMCM-HXUWFJFHSA-N 0 0 540.488 1.287 40 0 KDABRN CC1=C(C[C@@H]2C(=O)N(c3ccccc3)S(=O)(=O)N[C@H]2C)C(=O)N(c2ccccc2)S(=O)(=O)N1C ZINC000001628671 551686755 /nfs/dbraw/zinc/68/67/55/551686755.db2.gz QGIHEFHWYZSHNW-KXBFYZLASA-N 0 0 504.590 1.760 40 0 KDABRN Cc1cc(C)c(C(C)(CS(C)(=O)=O)CS(C)(=O)=O)c(C)c1C(C)(CS(C)(=O)=O)CS(C)(=O)=O ZINC000001697533 551689580 /nfs/dbraw/zinc/68/95/80/551689580.db2.gz HVTIGLDPBNNQQK-UHFFFAOYSA-N 0 0 544.779 1.306 40 0 KDABRN COc1cc(NC(=O)c2cc3ccccc3cc2O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(OC)cc1Cl ZINC000002516265 552126797 /nfs/dbraw/zinc/12/67/97/552126797.db2.gz UJPWFVGXQNDAFV-GCSUUFGQSA-N 0 0 519.934 1.941 40 0 KDABRN CNC(=O)[C@@H]1O[C@H](n2cnc3c2nc(Cl)nc3NCc2cccc(I)c2)[C@@H](O)[C@H]1O ZINC000002575697 552130380 /nfs/dbraw/zinc/13/03/80/552130380.db2.gz IPSYPUKKXMNCNQ-ZHRONYKTSA-N 0 0 544.737 1.062 40 0 KDABRN COc1ccc(S(=O)(=O)N[C@@H](C(=O)OCc2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)[C@@H](C)O)cc1 ZINC000002648777 552145922 /nfs/dbraw/zinc/14/59/22/552145922.db2.gz SFTZKTMRGJIBQL-MRRFBWAASA-N 0 0 521.617 1.889 40 0 KDABRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(N)=O)c(OC)c3)c(=O)n2[C@H]1c1ccccc1 ZINC000002697390 552159569 /nfs/dbraw/zinc/15/95/69/552159569.db2.gz QVBZGGOZXMIRMA-BXDIUNCMSA-N 0 0 507.568 1.671 40 0 KDABRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(N)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1 ZINC000002697394 552159553 /nfs/dbraw/zinc/15/95/53/552159553.db2.gz QVBZGGOZXMIRMA-JPFXZVHCSA-N 0 0 507.568 1.671 40 0 KDABRN COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(N)=O)c(OC)c3)c(=O)n2[C@@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000002799803 552194210 /nfs/dbraw/zinc/19/42/10/552194210.db2.gz COZONACNRCJSRL-LTVGTUHNSA-N 0 0 574.011 1.649 40 0 KDABRN COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(N)=O)c(OC)c3)c(=O)n2[C@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000002799805 552194182 /nfs/dbraw/zinc/19/41/82/552194182.db2.gz COZONACNRCJSRL-ALPFBALHSA-N 0 0 574.011 1.649 40 0 KDABRN Cc1cc(N2CCOCC2)nc(SCC(=O)c2sc3nc(N4CCOCC4)cc(C)[n+]3c2[O-])n1 ZINC000003078709 552285289 /nfs/dbraw/zinc/28/52/89/552285289.db2.gz IXQYCVYUDDBNBI-UHFFFAOYSA-O 0 0 503.630 1.642 40 0 KDABRN Cn1c(N)c(C(=O)COC(=O)c2cccc(S(=O)(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c2)c(=O)n(C)c1=O ZINC000003376165 552376568 /nfs/dbraw/zinc/37/65/68/552376568.db2.gz CYWZQBFHPFJLNG-LMKMVOKYSA-N 0 0 532.619 1.295 40 0 KDABRN CCOC(=O)/C=c1\s/c(=C\c2ccsc2)c(=O)n1CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000003402256 552380845 /nfs/dbraw/zinc/38/08/45/552380845.db2.gz CHZHDMOARHFOIS-JPOLKSPQSA-N 0 0 547.680 1.567 40 0 KDABRN Cc1cccc(-n2c3nnc(SCC(=O)c4c(N)n(C)c(=O)n(C)c4=O)n3c3ccccc3c2=O)c1 ZINC000003441797 552387367 /nfs/dbraw/zinc/38/73/67/552387367.db2.gz ZVCHOXKLQUBERM-UHFFFAOYSA-N 0 0 503.544 1.296 40 0 KDABRN COc1cc([C@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@@H]3O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000003830816 552419143 /nfs/dbraw/zinc/41/91/43/552419143.db2.gz VJJPUSNTGOMMGY-AGPSDJBRSA-N 0 0 588.562 1.339 40 0 KDABRN COc1cc([C@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@H](C)O[C@H]5[C@H](O)[C@@H]3O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000003830817 552419110 /nfs/dbraw/zinc/41/91/10/552419110.db2.gz VJJPUSNTGOMMGY-CVDKMNMFSA-N 0 0 588.562 1.339 40 0 KDABRN COc1cc([C@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@@H]3O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000003830818 552419193 /nfs/dbraw/zinc/41/91/93/552419193.db2.gz VJJPUSNTGOMMGY-SMSZSHQGSA-N 0 0 588.562 1.339 40 0 KDABRN COc1cc([C@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@H]5CO[C@H](C)O[C@H]5[C@H](O)[C@@H]3O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000003830819 552419190 /nfs/dbraw/zinc/41/91/90/552419190.db2.gz VJJPUSNTGOMMGY-AMTHCQHFSA-N 0 0 588.562 1.339 40 0 KDABRN COC(=O)COCC(=O)N1CCN2C(=O)c3cc(-c4cc(Cl)ccc4OC)ccc3NC(=O)[C@@H]2C1 ZINC000003838547 552419658 /nfs/dbraw/zinc/41/96/58/552419658.db2.gz UWGYAKCRLSFJLG-IBGZPJMESA-N 0 0 501.923 1.810 40 0 biogenic,in-vitro KDABRN CSCC(=O)N1C[C@@H](NC(=O)Nc2ccc(F)cc2F)C[C@H]1C(=O)N[C@H](Cc1ccccc1)C(N)=O ZINC000003838890 552419716 /nfs/dbraw/zinc/41/97/16/552419716.db2.gz NPEUSYNQYXUOIX-DBVUQKKJSA-N 0 0 519.574 1.632 40 0 biogenic,in-vitro KDABRN CC(=O)N1C[C@@H](NC(=O)Nc2ccc(F)cc2F)C[C@H]1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O ZINC000003838898 552419603 /nfs/dbraw/zinc/41/96/03/552419603.db2.gz LYNQYXQQFVWTNI-USCONSEESA-N 0 0 512.517 1.770 40 0 biogenic,in-vitro KDABRN COc1cccc(NC(=O)N[C@H]2C[C@@H](C(=O)N[C@H](Cc3ccccc3)C(N)=O)N(C(=O)C=C(C)C)C2)c1 ZINC000003839070 291721201 /nfs/dbraw/zinc/72/12/01/291721201.db2.gz PKBSQBMSGSUYOW-WWNPGLIZSA-N 0 0 507.591 1.965 40 0 biogenic,in-vitro KDABRN CC(C)C[C@H](NC(=O)[C@@H]1C[C@H](NC(=O)Nc2ccc(F)cc2F)CN1C(=O)c1cccn1C)C(N)=O ZINC000003839077 1066432938 /nfs/dbraw/zinc/43/29/38/1066432938.db2.gz MBENWKRJQVRYAE-QSFXBCCZSA-N 0 0 504.538 1.724 40 0 biogenic,in-vitro KDABRN CSCC(=O)N1CC[C@H](NC(=O)Nc2ccc(F)cc2F)[C@H]1C(=O)N[C@H](Cc1ccccc1)C(N)=O ZINC000003839150 552419618 /nfs/dbraw/zinc/41/96/18/552419618.db2.gz NELSBIYXDMGJSC-ZVDOUQERSA-N 0 0 519.574 1.632 40 0 biogenic,in-vitro KDABRN COc1cccc(NC(=O)N[C@H]2CCN(C(=O)C=C(C)C)[C@@H]2C(=O)N[C@H](Cc2ccccc2)C(N)=O)c1 ZINC000003839167 291721179 /nfs/dbraw/zinc/72/11/79/291721179.db2.gz HDUZLFWCHVZTTN-ZDXQCDESSA-N 0 0 507.591 1.965 40 0 biogenic,in-vitro KDABRN COC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@H]1CN(C(=O)c2cccnc2)CCN1C(=O)C1CCCCC1 ZINC000003842158 291709610 /nfs/dbraw/zinc/70/96/10/291709610.db2.gz SAPJZRYSUPRHJI-DHIUTWEWSA-N 0 0 507.591 1.610 40 0 biogenic,in-vitro KDABRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@@H]3O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000003925951 552422571 /nfs/dbraw/zinc/42/25/71/552422571.db2.gz VJJPUSNTGOMMGY-QBUITQBFSA-N 0 0 588.562 1.339 40 0 in-vitro KDABRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@H](C)O[C@H]5[C@H](O)[C@@H]3O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000003978071 552424450 /nfs/dbraw/zinc/42/44/50/552424450.db2.gz VJJPUSNTGOMMGY-RNTRQOPHSA-N 0 0 588.562 1.339 40 0 in-vitro KDABRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@@H]3O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000003978072 552424449 /nfs/dbraw/zinc/42/44/49/552424449.db2.gz VJJPUSNTGOMMGY-SMQFAUSTSA-N 0 0 588.562 1.339 40 0 in-vitro KDABRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@H]5CO[C@H](C)O[C@H]5[C@H](O)[C@@H]3O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000003978073 552424494 /nfs/dbraw/zinc/42/44/94/552424494.db2.gz VJJPUSNTGOMMGY-VGPMVMTPSA-N 0 0 588.562 1.339 40 0 in-vitro KDABRN NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@H]1CN(C(=O)Nc2ccccc2)CCN1C(=O)NC1CCCCC1 ZINC000004147134 1066432733 /nfs/dbraw/zinc/43/27/33/1066432733.db2.gz DPDIUSUNJLKUFK-DHIUTWEWSA-N 0 0 521.622 1.855 40 0 biogenic,in-vitro KDABRN CC(=O)Nc1ccc(S(=O)(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2-c2ccc(N(C)C)cc2)cc1 ZINC000004147563 552442883 /nfs/dbraw/zinc/44/28/83/552442883.db2.gz WOGUXLHGUAGGLA-FNAHDJPLSA-N 0 0 513.580 1.050 40 0 biogenic,in-vitro KDABRN CC(=O)Nc1ccc(S(=O)(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2Oc2cccc(N(C)C)c2)cc1 ZINC000004147695 552442959 /nfs/dbraw/zinc/44/29/59/552442959.db2.gz AWYJQKSZPHHBEU-FNAHDJPLSA-N 0 0 529.579 1.176 40 0 biogenic,in-vitro KDABRN COc1cc(NC(=S)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2Oc2ccc3c(c2)OCO3)cc(OC)c1 ZINC000004147754 291715205 /nfs/dbraw/zinc/71/52/05/291715205.db2.gz INTQKRWCBUMVDH-ZCLUNYJNSA-N 0 0 528.547 1.905 40 0 biogenic,in-vitro KDABRN COC(=O)c1cccc(NC(=S)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2Oc2ccc3c(c2)OCO3)c1 ZINC000004147757 291710972 /nfs/dbraw/zinc/71/09/72/291710972.db2.gz BUGPRUZVHLAPEN-XAMWDVODSA-N 0 0 526.531 1.675 40 0 biogenic,in-vitro KDABRN COc1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2Oc2cccc(N3CCOCC3)c2)cc1 ZINC000004147764 552442951 /nfs/dbraw/zinc/44/29/51/552442951.db2.gz MRGJZLBGRJOVMB-MYDTUXCISA-N 0 0 508.535 1.448 40 0 biogenic,in-vitro KDABRN O=C(NCc1ccccc1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1cccc(N2CCOCC2)c1 ZINC000004147786 291728159 /nfs/dbraw/zinc/72/81/59/291728159.db2.gz UGMZIMLRYQBRDP-MYDTUXCISA-N 0 0 507.551 1.509 40 0 biogenic,in-vitro KDABRN Cc1ccc(S(=O)(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2Oc2cccc(N3CCOCC3)c2)cc1 ZINC000004147787 291724603 /nfs/dbraw/zinc/72/46/03/291724603.db2.gz MFAIZJKZUFTBAL-MYDTUXCISA-N 0 0 528.591 1.296 40 0 biogenic,in-vitro KDABRN O=S(=O)(N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1cccc(N2CCOCC2)c1)c1cccs1 ZINC000004147791 552442902 /nfs/dbraw/zinc/44/29/02/552442902.db2.gz OVGAWTLIYAAUCQ-RAUXBKROSA-N 0 0 520.593 1.049 40 0 biogenic,in-vitro KDABRN COC(=O)c1cccc(NC(=S)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2Oc2cccc(N3CCOCC3)c2)c1 ZINC000004147806 291710967 /nfs/dbraw/zinc/71/09/67/291710967.db2.gz NFVWVJYKBUPERN-MYDTUXCISA-N 0 0 567.628 1.783 40 0 biogenic,in-vitro KDABRN S=C(N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1cccc(N2CCOCC2)c1)NC1CCCCC1 ZINC000004147809 291730141 /nfs/dbraw/zinc/73/01/41/291730141.db2.gz YHBVLTMCBZPCGM-FNAHDJPLSA-N 0 0 515.640 1.806 40 0 biogenic,in-vitro KDABRN CN(C)c1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2Oc2ccc(-n3cncn3)cc2)cc1 ZINC000004147813 291703812 /nfs/dbraw/zinc/70/38/12/291703812.db2.gz KQQJNIPZDRUCRQ-FNAHDJPLSA-N 0 0 503.523 1.249 40 0 biogenic,in-vitro KDABRN COc1cc(NC(=S)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2Oc2ccc(-n3cncn3)cc2)cc(OC)c1 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CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@@H](NC(=O)Cc2cccc3ccccc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000013301312 553457857 /nfs/dbraw/zinc/45/78/57/553457857.db2.gz XYWZWQBEWGQXQR-CVCYMHMSSA-N 0 0 515.515 1.582 40 0 KDABRN CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@@H](NC(=O)Cc2cccc3ccccc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000013301316 553457839 /nfs/dbraw/zinc/45/78/39/553457839.db2.gz XYWZWQBEWGQXQR-WONSJQCUSA-N 0 0 515.515 1.582 40 0 KDABRN CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)c2ccc(Cl)cc2Cl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000013302410 553457899 /nfs/dbraw/zinc/45/78/99/553457899.db2.gz JAFHRXBUMPKHBC-WXRGLTTHSA-N 0 0 520.318 1.806 40 0 KDABRN CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)c2ccc(Cl)cc2Cl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000013302414 553457885 /nfs/dbraw/zinc/45/78/85/553457885.db2.gz JAFHRXBUMPKHBC-TWHPPBISSA-N 0 0 520.318 1.806 40 0 KDABRN CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@@H](NC(=O)c2ccc(Cl)cc2Cl)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000013302416 553457904 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/nfs/dbraw/zinc/47/32/12/553473212.db2.gz RBGAVAZZJAQSHO-QHCPKHFHSA-N 0 0 504.584 1.801 40 0 KDABRN CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)[C@@H](Cc3ccc(F)cc3)NC(C)=O)CC2)cc1 ZINC000013565714 553473224 /nfs/dbraw/zinc/47/32/24/553473224.db2.gz RBGAVAZZJAQSHO-HSZRJFAPSA-N 0 0 504.584 1.801 40 0 KDABRN CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)[C@H](Cc3cccc(F)c3)NC(C)=O)CC2)cc1 ZINC000013565731 553473223 /nfs/dbraw/zinc/47/32/23/553473223.db2.gz WOVPQYZTKKXJCF-QHCPKHFHSA-N 0 0 504.584 1.801 40 0 KDABRN CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)[C@@H](Cc3cccc(F)c3)NC(C)=O)CC2)cc1 ZINC000013565732 553473217 /nfs/dbraw/zinc/47/32/17/553473217.db2.gz WOVPQYZTKKXJCF-HSZRJFAPSA-N 0 0 504.584 1.801 40 0 KDABRN COc1cc2c(cc1OC)n(CC(=O)N1CCC(C(N)=O)CC1)c(=O)n(-c1cccc(Cl)c1)c2=O ZINC000013634611 553478862 /nfs/dbraw/zinc/47/88/62/553478862.db2.gz ZWPBKCVOYGHXPG-UHFFFAOYSA-N 0 0 500.939 1.547 40 0 KDABRN CCS(=O)(=O)N(CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1ccc2c(c1)OCO2 ZINC000013646142 553479847 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O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1F)c1cc(S(=O)(=O)N2CCOCC2)cs1 ZINC000015304016 553530951 /nfs/dbraw/zinc/53/09/51/553530951.db2.gz UHOXATNNMSRKMQ-UHFFFAOYSA-N 0 0 519.598 1.181 40 0 KDABRN O=C(OCCOCCOC(=O)c1ccc(N2C(=O)C=CC2=O)cc1)c1ccc(N2C(=O)C=CC2=O)cc1 ZINC000015321226 553532227 /nfs/dbraw/zinc/53/22/27/553532227.db2.gz CDOATARPCSZGAD-UHFFFAOYSA-N 0 0 504.451 1.576 40 0 KDABRN CC(=O)c1ccc(NC(=O)N2CCN(C(=O)NC3CCCCC3)[C@@H](C(=O)N[C@H]3CCCNC3=O)C2)cc1 ZINC000015709574 553534670 /nfs/dbraw/zinc/53/46/70/553534670.db2.gz XKLJEYVCZQVPQI-FCHUYYIVSA-N 0 0 512.611 1.844 40 0 biogenic,in-vitro KDABRN COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O ZINC000015721523 553534659 /nfs/dbraw/zinc/53/46/59/553534659.db2.gz ZHAGGRWTJXROKV-HJOGWXRNSA-N 0 0 505.575 1.085 40 0 KDABRN CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc2c(c1)OCC=C2C ZINC000015721725 553534941 /nfs/dbraw/zinc/53/49/41/553534941.db2.gz VZNGGRNDYFVBNG-QQMNAOGKSA-N 0 0 508.575 1.883 40 0 KDABRN COCCOC(=O)C1C(C)=NC(=S)N[C@H]1c1ccc(OCC(=O)N2C[C@H](C)O[C@@H](C)C2)c(OC)c1 ZINC000015982160 553548978 /nfs/dbraw/zinc/54/89/78/553548978.db2.gz SCCFHVYGANHZBI-DFFLPILJSA-N 0 0 507.609 1.692 40 0 KDABRN CCC(=O)c1ccc(O[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(OC)c1 ZINC000016029480 553551381 /nfs/dbraw/zinc/55/13/81/553551381.db2.gz PRGWPEPFIYKYJJ-UDIRQSBCSA-N 0 0 510.492 1.750 40 0 KDABRN CCC(=O)c1ccc(O[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(OC)c1 ZINC000016029482 553551404 /nfs/dbraw/zinc/55/14/04/553551404.db2.gz PRGWPEPFIYKYJJ-JTKSJCOOSA-N 0 0 510.492 1.750 40 0 KDABRN CC(=O)OC[C@H]1O[C@H](Oc2ccc3c(C)cc(=O)oc3c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000016032570 553551608 /nfs/dbraw/zinc/55/16/08/553551608.db2.gz GBHHLVBZMNCURY-AZKGINQHSA-N 0 0 506.460 1.563 40 0 in-vitro KDABRN CCCOc1ccc(/C=c2\s/c(=C\C(=O)OCC)n(CC(=O)NC[C@@H]3CCCO3)c2=O)cc1OCC ZINC000016045031 553554416 /nfs/dbraw/zinc/55/44/16/553554416.db2.gz LDYUIIROYKVHHJ-VDRSAFNVSA-N 0 0 518.632 1.565 40 0 KDABRN CCCOc1ccc(/C=c2\s/c(=C\C(=O)OCC)n(CC(=O)NC[C@H]3CCCO3)c2=O)cc1OCC ZINC000016045032 553554371 /nfs/dbraw/zinc/55/43/71/553554371.db2.gz LDYUIIROYKVHHJ-KDOSIMBXSA-N 0 0 518.632 1.565 40 0 KDABRN CCOC(=O)/C=c1\s/c(=C\c2ccc(SC)cc2)c(=O)n1CC(=O)NCc1ccc2c(c1)OCO2 ZINC000016045033 553554374 /nfs/dbraw/zinc/55/43/74/553554374.db2.gz HZLQMCMNHXDNTO-JCGHQQRISA-N 0 0 512.609 1.849 40 0 KDABRN CN1CCN(C(=O)C(Sc2nnc(-c3cccnc3)n2-c2ccccc2)C(=O)N2CCN(C)CC2)CC1 ZINC000016189052 553556103 /nfs/dbraw/zinc/55/61/03/553556103.db2.gz DSHQYGVRBYTOLV-UHFFFAOYSA-N 0 0 520.663 1.338 40 0 KDABRN CC1(C)[C@@H](CNC(=O)Nc2ccc3c(c2)C(=O)NC3=O)C[C@@H]1NC(=O)Nc1ccc2c(c1)C(=O)NC2=O ZINC000016577270 553568665 /nfs/dbraw/zinc/56/86/65/553568665.db2.gz QTJLKUZRKQGTQP-ZMZPIMSZSA-N 0 0 504.503 1.812 40 0 KDABRN CC1(C)[C@H](CNC(=O)Nc2ccc3c(c2)C(=O)NC3=O)C[C@@H]1NC(=O)Nc1ccc2c(c1)C(=O)NC2=O ZINC000016577273 553568716 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553580888 /nfs/dbraw/zinc/58/08/88/553580888.db2.gz CHKVPCYBFAIFEC-PBHICJAKSA-N 0 0 503.583 1.969 40 0 KDABRN NS(=O)(=O)c1ccc(NC(=O)Cn2c(=O)sc3c2SC[C@@H]2C(=O)Oc4ccccc4[C@H]32)cc1 ZINC000016754242 553580884 /nfs/dbraw/zinc/58/08/84/553580884.db2.gz CHKVPCYBFAIFEC-YOEHRIQHSA-N 0 0 503.583 1.969 40 0 KDABRN C[C@H]1CCOCCCOC(=O)CCOCCC(=O)OCCCOCCCOC(=O)CCOCCC(=O)O1 ZINC000016940897 553584080 /nfs/dbraw/zinc/58/40/80/553584080.db2.gz QKMBHZGCGSQACL-NRFANRHFSA-N 0 0 534.599 1.749 40 0 KDABRN COC(=O)C[C@H](C(=O)CSC(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)C(=O)OC ZINC000017125389 553588438 /nfs/dbraw/zinc/58/84/38/553588438.db2.gz YMHKJZFTMARNGG-QGZVFWFLSA-N 0 0 514.599 1.872 40 0 KDABRN COc1c(OC)c([C@@]2(O)c3ccccc3N(C)C2=O)c2c(c1[C@]1(O)c3ccccc3N(C)C1=O)OCO2 ZINC000017175837 553589933 /nfs/dbraw/zinc/58/99/33/553589933.db2.gz FWPKQBNHQLCXLY-MKPDMIMOSA-N 0 0 504.495 1.857 40 0 KDABRN C[C@@H](OC(=O)OCCOCCOC(=O)O[C@@H](C)C(=O)OC[C@@H]1CCCO1)C(=O)OC[C@@H]1CCCO1 ZINC000017328007 553593382 /nfs/dbraw/zinc/59/33/82/553593382.db2.gz IIMHTAVCLBQOLI-MHORFTMASA-N 0 0 506.501 1.531 40 0 KDABRN COc1cccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C[C@@H]2CCCO2)C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1 ZINC000017414138 553595617 /nfs/dbraw/zinc/59/56/17/553595617.db2.gz UAUWJXZXZBNZOI-AOJNWGRGSA-N 0 0 571.652 1.884 40 0 KDABRN COc1cccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C[C@@H]2CCCO2)C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1 ZINC000017414141 553595671 /nfs/dbraw/zinc/59/56/71/553595671.db2.gz UAUWJXZXZBNZOI-MCEYFSPLSA-N 0 0 571.652 1.884 40 0 KDABRN COc1cccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C[C@H]2CCCO2)C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1 ZINC000017414144 553595634 /nfs/dbraw/zinc/59/56/34/553595634.db2.gz UAUWJXZXZBNZOI-VVZHRXSXSA-N 0 0 571.652 1.884 40 0 KDABRN COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1OC ZINC000017433742 553595962 /nfs/dbraw/zinc/59/59/62/553595962.db2.gz XQUFWLDQKXRJBP-HSZRJFAPSA-N 0 0 546.646 1.679 40 0 KDABRN COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1OC ZINC000017433746 553595960 /nfs/dbraw/zinc/59/59/60/553595960.db2.gz XQUFWLDQKXRJBP-QHCPKHFHSA-N 0 0 546.646 1.679 40 0 KDABRN O=C(OC[C@@H]1O[C@@](O)(COC(=O)c2cccnc2)[C@H](OC(=O)c2cccnc2)[C@H]1OC(=O)c1cccnc1)c1cccnc1 ZINC000017654101 553599040 /nfs/dbraw/zinc/59/90/40/553599040.db2.gz FUWFSXZKBMCSKF-INVAMZEASA-N 0 0 600.540 1.819 40 0 biogenic,in-vitro KDABRN COCCN(C(=O)COC(=O)C12C[C@H]3C[C@H](CC(O)(C3)C1)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000018211667 553610771 /nfs/dbraw/zinc/61/07/71/553610771.db2.gz APIKISNMZVPULE-WANOEJIPSA-N 0 0 526.590 1.021 40 0 KDABRN CC(=O)N1CCN(C(=O)NC(C)(C)c2cccc(C(C)(C)NC(=O)N3CCN(C(C)=O)CC3)c2)CC1 ZINC000019075302 553612389 /nfs/dbraw/zinc/61/23/89/553612389.db2.gz JFROKORTSUWPJD-UHFFFAOYSA-N 0 0 500.644 1.904 40 0 KDABRN Cc1ccc(-c2nnn(CC(=O)N(CCN3CCOCC3)[C@@H](C(=O)NC(C)(C)C)c3ccc(C)o3)n2)o1 ZINC000019216779 553612840 /nfs/dbraw/zinc/61/28/40/553612840.db2.gz DMBUDGSGWOORHS-JOCHJYFZSA-N 0 0 513.599 1.960 40 0 KDABRN Cc1ccc(-c2nnn(CC(=O)N(CCN3CCOCC3)[C@H](C(=O)NC(C)(C)C)c3ccc(C)o3)n2)o1 ZINC000019216781 553612845 /nfs/dbraw/zinc/61/28/45/553612845.db2.gz DMBUDGSGWOORHS-QFIPXVFZSA-N 0 0 513.599 1.960 40 0 KDABRN Cc1ccc(-c2nnn(CC(=O)N(CCN3CCOCC3)[C@@H](C(=O)NC(C)(C)C)c3ccncc3)n2)o1 ZINC000019216796 553612723 /nfs/dbraw/zinc/61/27/23/553612723.db2.gz WPRLTQJHZYALAP-JOCHJYFZSA-N 0 0 510.599 1.453 40 0 KDABRN Cc1ccc(-c2nnn(CC(=O)N(CCN3CCOCC3)[C@H](C(=O)NC(C)(C)C)c3ccncc3)n2)o1 ZINC000019216798 553612813 /nfs/dbraw/zinc/61/28/13/553612813.db2.gz WPRLTQJHZYALAP-QFIPXVFZSA-N 0 0 510.599 1.453 40 0 KDABRN Cc1nc(C(N)=O)c(N)n1CCN1CCN(C(=O)CCCCCCCCCCN[C@H]2N=CNc3nc[nH]c32)CC1 ZINC000019329913 553613483 /nfs/dbraw/zinc/61/34/83/553613483.db2.gz KTULRZGHBYYTSL-SANMLTNESA-N 0 0 555.732 1.993 40 0 KDABRN Cc1nc(C(N)=O)c(N)n1CCN1CCN(C(=O)CCCCCCCCCCN[C@@H]2N=CNc3nc[nH]c32)CC1 ZINC000019329916 553613491 /nfs/dbraw/zinc/61/34/91/553613491.db2.gz KTULRZGHBYYTSL-AREMUKBSSA-N 0 0 555.732 1.993 40 0 KDABRN Cc1ccc(S(=O)(=O)NCCCN2CCN(CCCNS(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000019690776 553615398 /nfs/dbraw/zinc/61/53/98/553615398.db2.gz MLQFZSTUNPGXQZ-UHFFFAOYSA-N 0 0 508.710 1.958 40 0 KDABRN CCOC(=O)[C@H]1C([O-])=NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@@H]1c1ccc(OC)cc1OC ZINC000019817878 553618788 /nfs/dbraw/zinc/61/87/88/553618788.db2.gz IYIHBAVTOIHFAV-DNQXCXABSA-N 0 0 524.574 1.957 40 0 KDABRN CCOC(=O)[C@@H]1C([O-])=NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@@H]1c1ccc(OC)cc1OC ZINC000019817881 553619026 /nfs/dbraw/zinc/61/90/26/553619026.db2.gz IYIHBAVTOIHFAV-BJKOFHAPSA-N 0 0 524.574 1.957 40 0 KDABRN CCOC(=O)[C@H]1C([O-])=NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@H]1c1ccc(OC)cc1OC ZINC000019817884 553619128 /nfs/dbraw/zinc/61/91/28/553619128.db2.gz IYIHBAVTOIHFAV-RPWUZVMVSA-N 0 0 524.574 1.957 40 0 KDABRN CCOC(=O)[C@@H]1C([O-])=NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@H]1c1ccc(OC)cc1OC ZINC000019817886 553619192 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ZINC000020032938 553666855 /nfs/dbraw/zinc/66/68/55/553666855.db2.gz CJYZDLICSKSZMO-UHFFFAOYSA-N 0 0 509.650 1.643 40 0 KDABRN CCCNS(=O)(=O)c1ccc(CCC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 ZINC000020033026 553666813 /nfs/dbraw/zinc/66/68/13/553666813.db2.gz PDXVBBCJYZDFAW-UHFFFAOYSA-N 0 0 509.650 1.645 40 0 KDABRN CCN(CC)S(=O)(=O)c1ccc(CCC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 ZINC000020033080 553666862 /nfs/dbraw/zinc/66/68/62/553666862.db2.gz GDYPYWYBOPYNKO-UHFFFAOYSA-N 0 0 523.677 1.987 40 0 KDABRN O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000020033100 553666869 /nfs/dbraw/zinc/66/68/69/553666869.db2.gz TUWLMEORPHCZKZ-UHFFFAOYSA-N 0 0 521.661 1.741 40 0 KDABRN O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000020033132 553667154 /nfs/dbraw/zinc/66/71/54/553667154.db2.gz XJWWAYLKYZYLJA-UHFFFAOYSA-N 0 0 521.661 1.741 40 0 KDABRN O=C(CCc1ccc(S(=O)(=O)NC2CC2)cc1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000020033160 553667161 /nfs/dbraw/zinc/66/71/61/553667161.db2.gz IDXJNWZWNLNCFS-UHFFFAOYSA-N 0 0 507.634 1.397 40 0 KDABRN COc1ccc(C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1S(=O)(=O)NC(C)C ZINC000020033180 553667146 /nfs/dbraw/zinc/66/71/46/553667146.db2.gz MCWMICULDBFHOH-UHFFFAOYSA-N 0 0 511.622 1.333 40 0 KDABRN COc1ccc(C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1S(=O)(=O)N1CCCC1 ZINC000020033210 553667181 /nfs/dbraw/zinc/66/71/81/553667181.db2.gz LTGALHOFEZBYNZ-UHFFFAOYSA-N 0 0 523.633 1.431 40 0 KDABRN COc1ccc(C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1S(=O)(=O)N1CCOCC1 ZINC000020033264 553667140 /nfs/dbraw/zinc/66/71/40/553667140.db2.gz SIJAOEWTMUPLAY-UHFFFAOYSA-N 0 0 523.633 1.431 40 0 KDABRN CCCNS(=O)(=O)c1cc(C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1OC ZINC000020033285 553667171 /nfs/dbraw/zinc/66/71/71/553667171.db2.gz VDJWYRLCARTBBL-UHFFFAOYSA-N 0 0 511.622 1.334 40 0 KDABRN CCN(CC)S(=O)(=O)c1cc(C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1OC ZINC000020033302 553667136 /nfs/dbraw/zinc/66/71/36/553667136.db2.gz SMQPELDLQDNBEA-UHFFFAOYSA-N 0 0 525.649 1.677 40 0 KDABRN COc1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1S(=O)(=O)NCCc1ccccc1 ZINC000020033310 553667192 /nfs/dbraw/zinc/66/71/92/553667192.db2.gz HCGMNDOMNDMTCN-UHFFFAOYSA-N 0 0 503.602 1.794 40 0 KDABRN COc1cc(C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)c(N(C)S(C)(=O)=O)cc1OC ZINC000020033565 553667167 /nfs/dbraw/zinc/66/71/67/553667167.db2.gz CNZATMKRBLVXMO-UHFFFAOYSA-N 0 0 511.622 1.814 40 0 KDABRN COc1cc(C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(N(C)S(C)(=O)=O)cc1OC ZINC000020033569 553667100 /nfs/dbraw/zinc/66/71/00/553667100.db2.gz WIVAFHMQQOSLEJ-UHFFFAOYSA-N 0 0 527.621 1.051 40 0 KDABRN CCN(c1ccc(OCC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1)S(C)(=O)=O ZINC000020033689 553667094 /nfs/dbraw/zinc/66/70/94/553667094.db2.gz OWEAVDPGNSURHN-UHFFFAOYSA-N 0 0 511.622 1.189 40 0 KDABRN CCS(=O)(=O)N(CC(=O)Nc1cc(S(=O)(=O)NC(C)C)ccc1OC)c1ccc2c(c1)OCCO2 ZINC000020037846 553668041 /nfs/dbraw/zinc/66/80/41/553668041.db2.gz BRKHXGYMWPFMGX-UHFFFAOYSA-N 0 0 527.621 1.948 40 0 KDABRN COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C ZINC000020038015 553668058 /nfs/dbraw/zinc/66/80/58/553668058.db2.gz NFSBUVHIKFQMKS-UHFFFAOYSA-N 0 0 502.590 1.773 40 0 KDABRN O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 ZINC000020040387 553668921 /nfs/dbraw/zinc/66/89/21/553668921.db2.gz IZFCBHZXRZVMSQ-UHFFFAOYSA-N 0 0 509.606 1.122 40 0 KDABRN COc1ccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2c1 ZINC000020080166 553678055 /nfs/dbraw/zinc/67/80/55/553678055.db2.gz JLARNDZAFJYIIF-WMZHIEFXSA-N 0 0 519.562 1.843 40 0 KDABRN COc1ccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2c1 ZINC000020080170 553678093 /nfs/dbraw/zinc/67/80/93/553678093.db2.gz JLARNDZAFJYIIF-CVDCTZTESA-N 0 0 519.562 1.843 40 0 KDABRN COc1ccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2c1 ZINC000020080174 553678074 /nfs/dbraw/zinc/67/80/74/553678074.db2.gz JLARNDZAFJYIIF-AUSIDOKSSA-N 0 0 519.562 1.843 40 0 KDABRN COc1ccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2c1 ZINC000020080177 553678118 /nfs/dbraw/zinc/67/81/18/553678118.db2.gz JLARNDZAFJYIIF-XXBNENTESA-N 0 0 519.562 1.843 40 0 KDABRN COc1ccc(Cn2nnnc2[C@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)N2CCN(C)CC2)cc1 ZINC000020080676 553679496 /nfs/dbraw/zinc/67/94/96/553679496.db2.gz SKKPYIDQKRKDHI-DEOSSOPVSA-N 0 0 505.579 1.926 40 0 KDABRN COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(OC)c(OC)cc3[nH]c2=O)N2CCN(C)CC2)cc1 ZINC000020080679 553679516 /nfs/dbraw/zinc/67/95/16/553679516.db2.gz SKKPYIDQKRKDHI-XMMPIXPASA-N 0 0 505.579 1.926 40 0 KDABRN CCOc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)Cc3nnnn3C[C@@H]3CCCO3)cc2c1 ZINC000020081870 553680584 /nfs/dbraw/zinc/68/05/84/553680584.db2.gz AYGBCXMHWYOOGQ-QHCPKHFHSA-N 0 0 511.627 1.817 40 0 KDABRN CCOc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)Cc3nnnn3C[C@H]3CCCO3)cc2c1 ZINC000020081873 553680578 /nfs/dbraw/zinc/68/05/78/553680578.db2.gz AYGBCXMHWYOOGQ-HSZRJFAPSA-N 0 0 511.627 1.817 40 0 KDABRN COCCn1nnnc1[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000020084083 553685341 /nfs/dbraw/zinc/68/53/41/553685341.db2.gz OVINXAUJLHYGKD-QFIPXVFZSA-N 0 0 523.550 1.319 40 0 KDABRN COCCn1nnnc1[C@@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000020084086 553685265 /nfs/dbraw/zinc/68/52/65/553685265.db2.gz OVINXAUJLHYGKD-JOCHJYFZSA-N 0 0 523.550 1.319 40 0 KDABRN COCCn1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(C(=O)c2ccco2)CC1 ZINC000020084209 553685515 /nfs/dbraw/zinc/68/55/15/553685515.db2.gz ZCCHMTWNZSYTSY-NRFANRHFSA-N 0 0 507.507 1.030 40 0 KDABRN COCCn1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(C(=O)c2ccco2)CC1 ZINC000020084212 553685510 /nfs/dbraw/zinc/68/55/10/553685510.db2.gz ZCCHMTWNZSYTSY-OAQYLSRUSA-N 0 0 507.507 1.030 40 0 KDABRN COCCn1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2ccc(O)cc2)CC1 ZINC000020084242 553685822 /nfs/dbraw/zinc/68/58/22/553685822.db2.gz WGCGQLYJJCCTLB-QHCPKHFHSA-N 0 0 505.535 1.507 40 0 KDABRN COCCn1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2ccc(O)cc2)CC1 ZINC000020084245 553685878 /nfs/dbraw/zinc/68/58/78/553685878.db2.gz WGCGQLYJJCCTLB-HSZRJFAPSA-N 0 0 505.535 1.507 40 0 KDABRN COCCn1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2cccc(OC)c2)CC1 ZINC000020084254 553685783 /nfs/dbraw/zinc/68/57/83/553685783.db2.gz ZZEWGGJPIRJUKP-DEOSSOPVSA-N 0 0 519.562 1.810 40 0 KDABRN COCCn1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2cccc(OC)c2)CC1 ZINC000020084257 553685831 /nfs/dbraw/zinc/68/58/31/553685831.db2.gz ZZEWGGJPIRJUKP-XMMPIXPASA-N 0 0 519.562 1.810 40 0 KDABRN O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C[C@@H]1CCCO1)N1CCN(Cc2ccco2)CC1)OCO3 ZINC000020084317 553685826 /nfs/dbraw/zinc/68/58/26/553685826.db2.gz PAWHLWBDRDWWJJ-YADARESESA-N 0 0 519.562 1.923 40 0 KDABRN O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C[C@@H]1CCCO1)N1CCN(Cc2ccco2)CC1)OCO3 ZINC000020084322 553685802 /nfs/dbraw/zinc/68/58/02/553685802.db2.gz PAWHLWBDRDWWJJ-CYFREDJKSA-N 0 0 519.562 1.923 40 0 KDABRN O=c1[nH]c2cc3c(cc2cc1[C@H](c1nnnn1C[C@H]1CCCO1)N1CCN(Cc2ccco2)CC1)OCO3 ZINC000020084325 553685856 /nfs/dbraw/zinc/68/58/56/553685856.db2.gz PAWHLWBDRDWWJJ-NTKDMRAZSA-N 0 0 519.562 1.923 40 0 KDABRN O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C[C@H]1CCCO1)N1CCN(Cc2ccco2)CC1)OCO3 ZINC000020084328 553686079 /nfs/dbraw/zinc/68/60/79/553686079.db2.gz PAWHLWBDRDWWJJ-DVECYGJZSA-N 0 0 519.562 1.923 40 0 KDABRN CCOc1cc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(OCC)cc1-n1cnnn1 ZINC000020097902 553686589 /nfs/dbraw/zinc/68/65/89/553686589.db2.gz CHSDJNWHHLXSGP-UHFFFAOYSA-N 0 0 516.580 1.695 40 0 KDABRN COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C ZINC000020104177 553688145 /nfs/dbraw/zinc/68/81/45/553688145.db2.gz PXHNOSUZRJBXRJ-UHFFFAOYSA-N 0 0 514.601 1.870 40 0 KDABRN O=C(C1CCN(S(=O)(=O)Cc2ccccc2F)CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000020109135 553692052 /nfs/dbraw/zinc/69/20/52/553692052.db2.gz AJWGLVMILSDGAW-UHFFFAOYSA-N 0 0 509.625 1.901 40 0 KDABRN COc1cc2cc(CN(CCCN3CCOCC3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2cc1OC ZINC000020109364 553692662 /nfs/dbraw/zinc/69/26/62/553692662.db2.gz DCBKHFLPCHGXLV-UHFFFAOYSA-N 0 0 523.594 1.898 40 0 KDABRN O=c1[nH]c2cc3c(cc2cc1CN(CCCN1CCOCC1)Cc1nnnn1C[C@@H]1CCCO1)OCO3 ZINC000020109427 553692868 /nfs/dbraw/zinc/69/28/68/553692868.db2.gz SSMHBCNOIMBRRF-FQEVSTJZSA-N 0 0 511.583 1.147 40 0 KDABRN O=c1[nH]c2cc3c(cc2cc1CN(CCCN1CCOCC1)Cc1nnnn1C[C@H]1CCCO1)OCO3 ZINC000020109428 553692881 /nfs/dbraw/zinc/69/28/81/553692881.db2.gz SSMHBCNOIMBRRF-HXUWFJFHSA-N 0 0 511.583 1.147 40 0 KDABRN COc1ccc(OC)c(N(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)S(C)(=O)=O)c1 ZINC000020110408 553693476 /nfs/dbraw/zinc/69/34/76/553693476.db2.gz HHULYDWFRONCEB-UHFFFAOYSA-N 0 0 527.621 1.902 40 0 KDABRN COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)c(OC)c1 ZINC000020237101 553623537 /nfs/dbraw/zinc/62/35/37/553623537.db2.gz LKPRZZDUSGPTIY-UHFFFAOYSA-N 0 0 513.594 1.129 40 0 KDABRN COc1ccc(OC)c(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)c1 ZINC000020237180 553623797 /nfs/dbraw/zinc/62/37/97/553623797.db2.gz DYBVOUOPNMLJGW-UHFFFAOYSA-N 0 0 513.594 1.129 40 0 KDABRN COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(C)(=O)=O ZINC000020237332 553624062 /nfs/dbraw/zinc/62/40/62/553624062.db2.gz FHJIZHJJOBIDCE-UHFFFAOYSA-N 0 0 518.013 1.774 40 0 KDABRN COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)cc1Cl ZINC000020237524 553623954 /nfs/dbraw/zinc/62/39/54/553623954.db2.gz BXDRAMTYSPJGPL-UHFFFAOYSA-N 0 0 518.013 1.774 40 0 KDABRN Cn1c2nc(N3CCN(c4ncccn4)CC3)n(Cc3ccc(Br)cc3)c2c(=O)n(C)c1=O ZINC000020427990 553648301 /nfs/dbraw/zinc/64/83/01/553648301.db2.gz VSJAIPBUXOAPHE-UHFFFAOYSA-N 0 0 511.384 1.361 40 0 KDABRN COc1ccc(N(CC(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)S(C)(=O)=O)c(OC)c1 ZINC000020456264 553653325 /nfs/dbraw/zinc/65/33/25/553653325.db2.gz IGUNKDWQEKPIPQ-UHFFFAOYSA-N 0 0 515.610 1.804 40 0 KDABRN COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C ZINC000020456903 553653692 /nfs/dbraw/zinc/65/36/92/553653692.db2.gz DZHGVRHKMWEBJV-UHFFFAOYSA-N 0 0 511.622 1.964 40 0 KDABRN COc1ccc(S(=O)(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1N1CCCC1=O ZINC000020459968 553654943 /nfs/dbraw/zinc/65/49/43/553654943.db2.gz ABOJQVDVDUFWFB-UHFFFAOYSA-N 0 0 525.605 1.652 40 0 KDABRN COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O ZINC000020462276 553656101 /nfs/dbraw/zinc/65/61/01/553656101.db2.gz JQRBTPHFFSDHKO-UHFFFAOYSA-N 0 0 515.610 1.804 40 0 KDABRN COc1ccc(C(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000020465450 553656790 /nfs/dbraw/zinc/65/67/90/553656790.db2.gz IWHDVNNHEDXIMP-WZYRSQIMSA-N 0 0 509.525 1.755 40 0 biogenic,in-vitro KDABRN O=S(=O)(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cccs1 ZINC000020465456 553656638 /nfs/dbraw/zinc/65/66/38/553656638.db2.gz XSFHRUPKBXMDDV-LCLWPZTBSA-N 0 0 521.583 1.357 40 0 biogenic,in-vitro KDABRN O=S(=O)(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1 ZINC000020465459 553656853 /nfs/dbraw/zinc/65/68/53/553656853.db2.gz BIMCYXIFJMOZHB-CLAROIROSA-N 0 0 515.554 1.295 40 0 biogenic,in-vitro KDABRN COc1ccccc1N1CCN([C@H]2[C@@H](CNC(=O)c3ccc(C(F)(F)F)cc3)O[C@@H](CO)[C@H]2O)CC1 ZINC000020465521 553656825 /nfs/dbraw/zinc/65/68/25/553656825.db2.gz APBAOXYHVDAKKB-WZYRSQIMSA-N 0 0 509.525 1.755 40 0 biogenic,in-vitro KDABRN COc1ccc(NC(=O)c2cc(NS(C)(=O)=O)ccc2Cl)cc1S(=O)(=O)N1CCOCC1 ZINC000020486099 553659252 /nfs/dbraw/zinc/65/92/52/553659252.db2.gz QIQRWFMCGWOPQI-UHFFFAOYSA-N 0 0 503.986 1.993 40 0 KDABRN Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(CS(=O)(=O)N4CCOCC4)cc3)CC2)cc1 ZINC000020490468 553660381 /nfs/dbraw/zinc/66/03/81/553660381.db2.gz SEMRWUWVTGKPDZ-UHFFFAOYSA-N 0 0 507.634 1.304 40 0 KDABRN COc1ccc(NC(=O)c2ccc(NS(C)(=O)=O)cc2Cl)cc1S(=O)(=O)N1CCOCC1 ZINC000020492561 553665721 /nfs/dbraw/zinc/66/57/21/553665721.db2.gz BNCZYOWPIOBOIM-UHFFFAOYSA-N 0 0 503.986 1.993 40 0 KDABRN COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C ZINC000020492893 553666058 /nfs/dbraw/zinc/66/60/58/553666058.db2.gz KCACMWSDNGUOLD-UHFFFAOYSA-N 0 0 502.590 1.773 40 0 KDABRN COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O ZINC000020492897 553666000 /nfs/dbraw/zinc/66/60/00/553666000.db2.gz WBGZFPYJYQJYSG-UHFFFAOYSA-N 0 0 511.578 1.613 40 0 KDABRN CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1F ZINC000020493382 553666345 /nfs/dbraw/zinc/66/63/45/553666345.db2.gz ORUVTSXMMKREFU-UHFFFAOYSA-N 0 0 500.574 1.098 40 0 KDABRN Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000020638786 553681492 /nfs/dbraw/zinc/68/14/92/553681492.db2.gz BVIHECXHKWZDLS-QFIPXVFZSA-N 0 0 507.591 1.197 40 0 KDABRN Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000020638791 553681458 /nfs/dbraw/zinc/68/14/58/553681458.db2.gz BVIHECXHKWZDLS-JOCHJYFZSA-N 0 0 507.591 1.197 40 0 KDABRN Cc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000020638955 553681384 /nfs/dbraw/zinc/68/13/84/553681384.db2.gz BTUYHYLZGBPRIX-QFIPXVFZSA-N 0 0 507.591 1.197 40 0 KDABRN Cc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000020638958 553681495 /nfs/dbraw/zinc/68/14/95/553681495.db2.gz BTUYHYLZGBPRIX-JOCHJYFZSA-N 0 0 507.591 1.197 40 0 KDABRN O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccc(Cl)cc1 ZINC000020676542 553687410 /nfs/dbraw/zinc/68/74/10/553687410.db2.gz INBGWBUFMNCIKL-NRFANRHFSA-N 0 0 528.009 1.542 40 0 KDABRN O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccc(Cl)cc1 ZINC000020676548 553687425 /nfs/dbraw/zinc/68/74/25/553687425.db2.gz INBGWBUFMNCIKL-OAQYLSRUSA-N 0 0 528.009 1.542 40 0 KDABRN CCc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000020676796 553687459 /nfs/dbraw/zinc/68/74/59/553687459.db2.gz DUJOILKKLDPXMF-QHCPKHFHSA-N 0 0 521.618 1.451 40 0 KDABRN CCc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000020676801 553687286 /nfs/dbraw/zinc/68/72/86/553687286.db2.gz DUJOILKKLDPXMF-HSZRJFAPSA-N 0 0 521.618 1.451 40 0 KDABRN O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccc2)CC1)Nc1ccc(Br)cc1 ZINC000020676887 553687339 /nfs/dbraw/zinc/68/73/39/553687339.db2.gz GFOVADPGYZJPNX-NRFANRHFSA-N 0 0 514.424 1.927 40 0 KDABRN O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccc2)CC1)Nc1ccc(Br)cc1 ZINC000020676892 553687263 /nfs/dbraw/zinc/68/72/63/553687263.db2.gz GFOVADPGYZJPNX-OAQYLSRUSA-N 0 0 514.424 1.927 40 0 KDABRN O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(Cc2ccccc2)CC1)Nc1ccc(Br)cc1 ZINC000020676907 553687348 /nfs/dbraw/zinc/68/73/48/553687348.db2.gz WDBRCXCBJKFRIU-QFIPXVFZSA-N 0 0 528.451 1.923 40 0 KDABRN O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(Cc2ccccc2)CC1)Nc1ccc(Br)cc1 ZINC000020676913 553687418 /nfs/dbraw/zinc/68/74/18/553687418.db2.gz WDBRCXCBJKFRIU-JOCHJYFZSA-N 0 0 528.451 1.923 40 0 KDABRN O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccn2)CC1)Nc1ccc(Br)cc1 ZINC000020802853 553698549 /nfs/dbraw/zinc/69/85/49/553698549.db2.gz ARPCVUWOZSIANT-IBGZPJMESA-N 0 0 515.412 1.322 40 0 KDABRN O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(c2ccccn2)CC1)Nc1ccc(Br)cc1 ZINC000020802857 553698558 /nfs/dbraw/zinc/69/85/58/553698558.db2.gz ARPCVUWOZSIANT-LJQANCHMSA-N 0 0 515.412 1.322 40 0 KDABRN Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1C ZINC000020802943 553698629 /nfs/dbraw/zinc/69/86/29/553698629.db2.gz FMQYXLJEYNAWBV-QHCPKHFHSA-N 0 0 521.618 1.506 40 0 KDABRN Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1C ZINC000020802947 553698570 /nfs/dbraw/zinc/69/85/70/553698570.db2.gz FMQYXLJEYNAWBV-HSZRJFAPSA-N 0 0 521.618 1.506 40 0 KDABRN O=C(CN1C(=O)c2cccc3cccc(c32)C1=O)N1CCN(CCN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)CC1 ZINC000020842085 553699166 /nfs/dbraw/zinc/69/91/66/553699166.db2.gz XTDHEOGJUOXHII-JHFSOIRNSA-N 0 0 512.566 1.387 40 0 KDABRN CS(=O)(=O)Nc1ccc(S(=O)(=O)NCCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 ZINC000022228023 553727653 /nfs/dbraw/zinc/72/76/53/553727653.db2.gz VDRXVVAHXPPUNK-UHFFFAOYSA-N 0 0 501.652 1.754 40 0 KDABRN COc1ccc(CCNC(=O)C(=O)NCCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC ZINC000022228369 553727637 /nfs/dbraw/zinc/72/76/37/553727637.db2.gz WAEAXMHXRBFTOW-UHFFFAOYSA-N 0 0 503.621 1.896 40 0 KDABRN CCOC(=O)N1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(OC)c2)CC1 ZINC000022246685 553730130 /nfs/dbraw/zinc/73/01/30/553730130.db2.gz LLVPKENMFFOVQJ-HXUWFJFHSA-N 0 0 505.593 1.894 40 0 KDABRN CCOC(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(OC)c2)CC1 ZINC000022246687 553730085 /nfs/dbraw/zinc/73/00/85/553730085.db2.gz LLVPKENMFFOVQJ-FQEVSTJZSA-N 0 0 505.593 1.894 40 0 KDABRN COc1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)c(C)c2)cc1S(=O)(=O)N1CCOCC1 ZINC000022511356 553742979 /nfs/dbraw/zinc/74/29/79/553742979.db2.gz RPTMKBPOQCEEBD-UHFFFAOYSA-N 0 0 509.606 1.952 40 0 KDABRN COc1ccc(NC(=O)c2ccc(NS(C)(=O)=O)c(Cl)c2)cc1S(=O)(=O)N1CCOCC1 ZINC000022519052 553743978 /nfs/dbraw/zinc/74/39/78/553743978.db2.gz CYSYFYSFKFHWEU-UHFFFAOYSA-N 0 0 503.986 1.993 40 0 KDABRN COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O ZINC000022525022 553744875 /nfs/dbraw/zinc/74/48/75/553744875.db2.gz AKRYZVPCXNLEKO-UHFFFAOYSA-N 0 0 513.594 1.558 40 0 KDABRN COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 ZINC000022525712 553744877 /nfs/dbraw/zinc/74/48/77/553744877.db2.gz FPAIXGHTJOAMHL-UHFFFAOYSA-N 0 0 523.633 1.894 40 0 KDABRN CC(=O)Nc1ccc(S(=O)(=O)NCCCN2CCN(CCCNS(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1 ZINC000022585420 553747628 /nfs/dbraw/zinc/74/76/28/553747628.db2.gz ZSGSQSAKYJHOTJ-UHFFFAOYSA-N 0 0 594.760 1.258 40 0 KDABRN Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)c1 ZINC000022609499 553747809 /nfs/dbraw/zinc/74/78/09/553747809.db2.gz WYXCXHHTQYUORS-QHCPKHFHSA-N 0 0 521.618 1.506 40 0 KDABRN Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C)c1 ZINC000022609503 553747947 /nfs/dbraw/zinc/74/79/47/553747947.db2.gz WYXCXHHTQYUORS-HSZRJFAPSA-N 0 0 521.618 1.506 40 0 KDABRN COc1ccc(OC)c(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccc(F)cc3)CC2)c1 ZINC000022609725 553748150 /nfs/dbraw/zinc/74/81/50/553748150.db2.gz RNJFGHRTIJPHLY-QFIPXVFZSA-N 0 0 513.570 1.321 40 0 KDABRN COc1ccc(OC)c(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccc(F)cc3)CC2)c1 ZINC000022609729 553748158 /nfs/dbraw/zinc/74/81/58/553748158.db2.gz RNJFGHRTIJPHLY-JOCHJYFZSA-N 0 0 513.570 1.321 40 0 KDABRN COc1cccc(N2CCN(CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3cc(OC)ccc3OC)CC2)c1 ZINC000022609742 553748213 /nfs/dbraw/zinc/74/82/13/553748213.db2.gz VAVOHOFXYYDXTO-QHCPKHFHSA-N 0 0 525.606 1.190 40 0 KDABRN COc1cccc(N2CCN(CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3cc(OC)ccc3OC)CC2)c1 ZINC000022609747 553748227 /nfs/dbraw/zinc/74/82/27/553748227.db2.gz VAVOHOFXYYDXTO-HSZRJFAPSA-N 0 0 525.606 1.190 40 0 KDABRN COc1ccc(OC)c(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3OC)CC2)c1 ZINC000022609752 553748223 /nfs/dbraw/zinc/74/82/23/553748223.db2.gz JNMJTJAZAHHGAD-QFIPXVFZSA-N 0 0 525.606 1.190 40 0 KDABRN COc1ccc(OC)c(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3OC)CC2)c1 ZINC000022609756 553748161 /nfs/dbraw/zinc/74/81/61/553748161.db2.gz JNMJTJAZAHHGAD-JOCHJYFZSA-N 0 0 525.606 1.190 40 0 KDABRN COc1ccc(OC)c(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(Cc3ccccc3)CC2)c1 ZINC000022609768 553748164 /nfs/dbraw/zinc/74/81/64/553748164.db2.gz FKRGCZICQRPVQW-QHCPKHFHSA-N 0 0 509.607 1.177 40 0 KDABRN COc1ccc(OC)c(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(Cc3ccccc3)CC2)c1 ZINC000022609772 553748190 /nfs/dbraw/zinc/74/81/90/553748190.db2.gz FKRGCZICQRPVQW-HSZRJFAPSA-N 0 0 509.607 1.177 40 0 KDABRN COc1ccc(OC)c(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccc(Cl)cc3)CC2)c1 ZINC000022609785 553748230 /nfs/dbraw/zinc/74/82/30/553748230.db2.gz DRZWPLDVOKMIRR-QFIPXVFZSA-N 0 0 530.025 1.835 40 0 KDABRN COc1ccc(OC)c(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccc(Cl)cc3)CC2)c1 ZINC000022609790 553748209 /nfs/dbraw/zinc/74/82/09/553748209.db2.gz DRZWPLDVOKMIRR-JOCHJYFZSA-N 0 0 530.025 1.835 40 0 KDABRN COc1ccc(OC)c(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3cccc(Cl)c3)CC2)c1 ZINC000022609794 553748215 /nfs/dbraw/zinc/74/82/15/553748215.db2.gz ALCUWCMTXBEAEJ-QFIPXVFZSA-N 0 0 530.025 1.835 40 0 KDABRN COc1ccc(OC)c(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3cccc(Cl)c3)CC2)c1 ZINC000022609798 553748219 /nfs/dbraw/zinc/74/82/19/553748219.db2.gz ALCUWCMTXBEAEJ-JOCHJYFZSA-N 0 0 530.025 1.835 40 0 KDABRN COc1ccc(OC)c(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3F)CC2)c1 ZINC000022609806 553748156 /nfs/dbraw/zinc/74/81/56/553748156.db2.gz YBKUSBUMJYISOK-QFIPXVFZSA-N 0 0 513.570 1.321 40 0 KDABRN COc1ccc(OC)c(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3F)CC2)c1 ZINC000022609810 553748133 /nfs/dbraw/zinc/74/81/33/553748133.db2.gz YBKUSBUMJYISOK-JOCHJYFZSA-N 0 0 513.570 1.321 40 0 KDABRN CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(Cc3ccccc3)CC2)cc1 ZINC000022609881 553748141 /nfs/dbraw/zinc/74/81/41/553748141.db2.gz KJSSOIPWAAPPJS-DEOSSOPVSA-N 0 0 521.618 1.337 40 0 KDABRN CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(Cc3ccccc3)CC2)cc1 ZINC000022609885 553748193 /nfs/dbraw/zinc/74/81/93/553748193.db2.gz KJSSOIPWAAPPJS-XMMPIXPASA-N 0 0 521.618 1.337 40 0 KDABRN CC[C@]1(OC(=O)CN2CCN(CCO)CC2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 ZINC000022796956 553751150 /nfs/dbraw/zinc/75/11/50/553751150.db2.gz JVRWLYWKAJTQFS-MUUNZHRXSA-N 0 0 518.570 1.240 40 0 KDABRN CCOC(=O)N1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000022827153 553753211 /nfs/dbraw/zinc/75/32/11/553753211.db2.gz ZTFZYBWUXDONAY-UHFFFAOYSA-N 0 0 503.577 1.949 40 0 KDABRN CC[C@@]1(OC(=O)CN2CCN(CCO)CC2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 ZINC000022858900 553761941 /nfs/dbraw/zinc/76/19/41/553761941.db2.gz JVRWLYWKAJTQFS-NDEPHWFRSA-N 0 0 518.570 1.240 40 0 KDABRN COCCn1nnnc1[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000022867513 553764164 /nfs/dbraw/zinc/76/41/64/553764164.db2.gz MRFZPKXZAGDHEF-RUZDIDTESA-N 0 0 533.589 1.806 40 0 KDABRN COCCn1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000022867519 553764173 /nfs/dbraw/zinc/76/41/73/553764173.db2.gz MIOONGGUEMOGJO-RUZDIDTESA-N 0 0 547.572 1.526 40 0 KDABRN COCCn1nnnc1[C@H](c1cc2cc(OC)ccc2[nH]c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000022867530 553764141 /nfs/dbraw/zinc/76/41/41/553764141.db2.gz MRFZPKXZAGDHEF-VWLOTQADSA-N 0 0 533.589 1.806 40 0 KDABRN COCCn1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000022867536 553764161 /nfs/dbraw/zinc/76/41/61/553764161.db2.gz MIOONGGUEMOGJO-VWLOTQADSA-N 0 0 547.572 1.526 40 0 KDABRN CN1[C@@H]2CCN(Cc3ccc(S(C)(=O)=O)cc3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CCc2ccccc21 ZINC000022922771 553767078 /nfs/dbraw/zinc/76/70/78/553767078.db2.gz ZGCBYNALIDGGCI-NZJKTDFXSA-N 0 0 510.660 1.833 40 0 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KZFHUILKKFVOMB-UHFFFAOYSA-N 0 0 504.613 1.043 40 0 in-vitro KDABRN CCn1c(=O)c2cc3c(cc2nc1N1CCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1)OCCO3 ZINC000028555683 1066433539 /nfs/dbraw/zinc/43/35/39/1066433539.db2.gz VCZQFYZGLRHADW-UHFFFAOYSA-N 0 0 513.576 1.657 40 0 KDABRN CCn1c(=O)c2cc3c(cc2nc1N1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1)OCCO3 ZINC000028555705 1066433891 /nfs/dbraw/zinc/43/38/91/1066433891.db2.gz XOYHETWPAPSIRK-UHFFFAOYSA-N 0 0 516.576 1.716 40 0 KDABRN CC(C)(C)NC(=O)N[C@@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C ZINC000028644284 553843437 /nfs/dbraw/zinc/84/34/37/553843437.db2.gz LHHCSNFAOIFYRV-VKESLTNKSA-N 0 0 519.687 1.711 40 0 KDABRN Cc1cc(O)c2c(=O)cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc-2o1 ZINC000028882432 553844023 /nfs/dbraw/zinc/84/40/23/553844023.db2.gz OUBDJJFZUQGQLU-ZHFYLPRNSA-N 0 0 520.531 1.034 40 0 biogenic,in-vitro KDABRN COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1 ZINC000030849371 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CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C ZINC000034015896 553980345 /nfs/dbraw/zinc/98/03/45/553980345.db2.gz SJDDOCKBXFJEJB-MQKZXWNDSA-N 0 0 509.003 1.852 40 0 in-vitro KDABRN CCOC(=O)c1ccc(NC(=S)N[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1 ZINC000034633323 553981447 /nfs/dbraw/zinc/98/14/47/553981447.db2.gz ARPVHNFYZHWCNQ-POHUPDAJSA-N 0 0 554.574 1.233 40 0 biogenic,in-vitro KDABRN CCOC(=O)c1ccc(NC(=S)N[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1 ZINC000034633324 553981467 /nfs/dbraw/zinc/98/14/67/553981467.db2.gz ARPVHNFYZHWCNQ-ZSYZGHEHSA-N 0 0 554.574 1.233 40 0 biogenic,in-vitro KDABRN CCOC(=O)c1ccc(NC(=S)N[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)cc1 ZINC000034633325 291701819 /nfs/dbraw/zinc/70/18/19/291701819.db2.gz ARPVHNFYZHWCNQ-MNVIUDHYSA-N 0 0 554.574 1.233 40 0 biogenic,in-vitro KDABRN 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KDABRN COc1cccc(C(=O)N2CCN(C(=O)[C@H](NC(=O)c3ccco3)S(=O)(=O)c3ccccc3)CC2)c1 ZINC000036625386 554226611 /nfs/dbraw/zinc/22/66/11/554226611.db2.gz IXFFTNPSGYPXFM-HSZRJFAPSA-N 0 0 511.556 1.803 40 0 KDABRN COc1ccccc1C(=O)N[C@@H](C(=O)N1CCN(C(=O)c2ccco2)CC1)S(=O)(=O)c1ccccc1 ZINC000036625461 554226920 /nfs/dbraw/zinc/22/69/20/554226920.db2.gz PHVYODSIQJWWFA-HSZRJFAPSA-N 0 0 511.556 1.803 40 0 KDABRN COc1ccccc1C(=O)N[C@H](C(=O)N1CCN(C(=O)c2ccco2)CC1)S(=O)(=O)c1ccccc1 ZINC000036625462 554226842 /nfs/dbraw/zinc/22/68/42/554226842.db2.gz PHVYODSIQJWWFA-QHCPKHFHSA-N 0 0 511.556 1.803 40 0 KDABRN COc1ccc(C(=O)N[C@@H](C(=O)N2CCN(C(=O)c3ccco3)CC2)S(=O)(=O)c2ccccc2)cc1 ZINC000036625469 554226905 /nfs/dbraw/zinc/22/69/05/554226905.db2.gz JRRRPRZTDJVXIT-HSZRJFAPSA-N 0 0 511.556 1.803 40 0 KDABRN COc1ccc(C(=O)N[C@H](C(=O)N2CCN(C(=O)c3ccco3)CC2)S(=O)(=O)c2ccccc2)cc1 ZINC000036625470 554226858 /nfs/dbraw/zinc/22/68/58/554226858.db2.gz JRRRPRZTDJVXIT-QHCPKHFHSA-N 0 0 511.556 1.803 40 0 KDABRN 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O=C(COc1ccccc1)N1CCN(C(=O)[C@@H](NC(=O)c2ccco2)S(=O)(=O)c2ccccc2)CC1 ZINC000036625591 554227555 /nfs/dbraw/zinc/22/75/55/554227555.db2.gz PGDSOSAEGUIZKB-DEOSSOPVSA-N 0 0 511.556 1.559 40 0 KDABRN O=C(COc1ccccc1)N1CCN(C(=O)[C@H](NC(=O)c2ccco2)S(=O)(=O)c2ccccc2)CC1 ZINC000036625592 554227629 /nfs/dbraw/zinc/22/76/29/554227629.db2.gz PGDSOSAEGUIZKB-XMMPIXPASA-N 0 0 511.556 1.559 40 0 KDABRN Cc1ccc(OCC(=O)N2CCN(C(=O)[C@@H](NC(=O)c3ccco3)S(=O)(=O)c3ccccc3)CC2)cc1 ZINC000036625593 554227599 /nfs/dbraw/zinc/22/75/99/554227599.db2.gz XXSFZLFOEAMMDR-VWLOTQADSA-N 0 0 525.583 1.868 40 0 KDABRN Cc1ccc(OCC(=O)N2CCN(C(=O)[C@H](NC(=O)c3ccco3)S(=O)(=O)c3ccccc3)CC2)cc1 ZINC000036625594 554227537 /nfs/dbraw/zinc/22/75/37/554227537.db2.gz XXSFZLFOEAMMDR-RUZDIDTESA-N 0 0 525.583 1.868 40 0 KDABRN COc1cc(OC)c(S(=O)(=O)n2nnc3ccccc32)cc1S(=O)(=O)n1nnc2ccccc21 ZINC000036636325 554230201 /nfs/dbraw/zinc/23/02/01/554230201.db2.gz JXHUASSHUWBYKK-UHFFFAOYSA-N 0 0 500.518 1.667 40 0 KDABRN CC/C=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CS[C@H]12)c1csc(N)n1 ZINC000038141987 554265189 /nfs/dbraw/zinc/26/51/89/554265189.db2.gz WVPAABNYMHNFJG-VNSAHOQDSA-N 0 0 567.646 1.358 40 0 KDABRN COc1cc(CCCO)cc2c1O[C@H](c1ccc(O[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)c(OC)c1)[C@@H]2CO ZINC000038143538 554265659 /nfs/dbraw/zinc/26/56/59/554265659.db2.gz FYWCDZKQBWSMDD-GPRMNTLWSA-N 0 0 506.548 1.045 40 0 biogenic,in-vitro KDABRN COc1cc(CCCO)cc2c1O[C@@H](c1ccc(O[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)c(OC)c1)[C@@H]2CO ZINC000038143539 554265642 /nfs/dbraw/zinc/26/56/42/554265642.db2.gz FYWCDZKQBWSMDD-HHLYSPQOSA-N 0 0 506.548 1.045 40 0 biogenic,in-vitro KDABRN COc1cc(CCCO)cc2c1O[C@H](c1ccc(O[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)c(OC)c1)[C@H]2CO ZINC000038143540 554265655 /nfs/dbraw/zinc/26/56/55/554265655.db2.gz FYWCDZKQBWSMDD-DORORPIXSA-N 0 0 506.548 1.045 40 0 biogenic,in-vitro KDABRN COc1cc(CCCO)cc2c1O[C@@H](c1ccc(O[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)c(OC)c1)[C@H]2CO ZINC000038143541 291715864 /nfs/dbraw/zinc/71/58/64/291715864.db2.gz FYWCDZKQBWSMDD-KYDXMLATSA-N 0 0 506.548 1.045 40 0 biogenic,in-vitro KDABRN C[C@H]1OC(=O)[C@@H](C)[C@@H]1C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C ZINC000038143776 290712139 /nfs/dbraw/zinc/71/21/39/290712139.db2.gz NEFYSBQJYCICOG-BADPDMHFSA-N 0 0 520.663 1.891 40 0 biogenic,in-vitro KDABRN O=c1[nH]c(C2CCN(S(=O)(=O)c3ccc(S(=O)(=O)NC4CC4)cc3)CC2)nc2c1nnn2Cc1cccc(F)c1 ZINC000038144985 554266658 /nfs/dbraw/zinc/26/66/58/554266658.db2.gz ZMEFTNXOBMLJFP-UHFFFAOYSA-N 0 0 587.659 1.711 40 0 KDABRN O=c1[nH]c(C2CCN(S(=O)(=O)c3ccc(S(=O)(=O)NC4CC4)cc3)CC2)nc2c1nnn2Cc1ccccc1 ZINC000038144986 554266731 /nfs/dbraw/zinc/26/67/31/554266731.db2.gz DKWCRVDEFICSDZ-UHFFFAOYSA-N 0 0 569.669 1.984 40 0 KDABRN Cc1ccc(C)c(Cn2nnc3c2nc(C2CCN(S(=O)(=O)c4ccc(S(=O)(=O)N(C)C)cc4)CC2)[nH]c3=O)c1 ZINC000038144988 554266725 /nfs/dbraw/zinc/26/67/25/554266725.db2.gz MRHCBNQYVWYKGW-UHFFFAOYSA-N 0 0 585.712 1.998 40 0 KDABRN Cc1ccc(Cn2nnc3c2nc(C2CCN(S(=O)(=O)c4ccc(S(=O)(=O)NC5CC5)cc4)CC2)[nH]c3=O)cc1 ZINC000038144990 554266640 /nfs/dbraw/zinc/26/66/40/554266640.db2.gz CWSURPCMVRAAII-UHFFFAOYSA-N 0 0 583.696 1.880 40 0 KDABRN COc1cc(C[C@@H](NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc(OC)c1 ZINC000038144991 554266748 /nfs/dbraw/zinc/26/67/48/554266748.db2.gz PFAZDXRTDCVISO-RUZDIDTESA-N 0 0 546.646 1.679 40 0 KDABRN COc1cc(C[C@H](NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc(OC)c1 ZINC000038144992 554266675 /nfs/dbraw/zinc/26/66/75/554266675.db2.gz PFAZDXRTDCVISO-VWLOTQADSA-N 0 0 546.646 1.679 40 0 KDABRN COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c(OC)c1 ZINC000038145092 554266929 /nfs/dbraw/zinc/26/69/29/554266929.db2.gz UZDYYQJIAJINFO-XMMPIXPASA-N 0 0 546.646 1.679 40 0 KDABRN COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c(OC)c1 ZINC000038145095 554266934 /nfs/dbraw/zinc/26/69/34/554266934.db2.gz UZDYYQJIAJINFO-DEOSSOPVSA-N 0 0 546.646 1.679 40 0 KDABRN COc1cccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c1OC ZINC000038145099 554267021 /nfs/dbraw/zinc/26/70/21/554267021.db2.gz XRIBCEYIFUHXBO-HSZRJFAPSA-N 0 0 546.646 1.679 40 0 KDABRN COc1cccc(C[C@H](NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c1OC ZINC000038145101 554266959 /nfs/dbraw/zinc/26/69/59/554266959.db2.gz XRIBCEYIFUHXBO-QHCPKHFHSA-N 0 0 546.646 1.679 40 0 KDABRN COc1ccc(OC)c(C[C@@H](NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c1 ZINC000038145102 554266950 /nfs/dbraw/zinc/26/69/50/554266950.db2.gz HWMAARFTNRYYBK-XMMPIXPASA-N 0 0 546.646 1.679 40 0 KDABRN COc1ccc(OC)c(C[C@H](NC(C)=O)C(=O)NC2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c1 ZINC000038145104 554266944 /nfs/dbraw/zinc/26/69/44/554266944.db2.gz HWMAARFTNRYYBK-DEOSSOPVSA-N 0 0 546.646 1.679 40 0 KDABRN COC(=O)c1ccccc1S(=O)(=O)N1CCC(NC(=O)[C@H](Cc2cccc(OC)c2OC)NC(C)=O)CC1 ZINC000038145126 554266970 /nfs/dbraw/zinc/26/69/70/554266970.db2.gz JCDSUZDAXYSGHF-NRFANRHFSA-N 0 0 547.630 1.507 40 0 KDABRN COC(=O)c1ccccc1S(=O)(=O)N1CCC(NC(=O)[C@@H](Cc2cccc(OC)c2OC)NC(C)=O)CC1 ZINC000038145128 554266976 /nfs/dbraw/zinc/26/69/76/554266976.db2.gz JCDSUZDAXYSGHF-OAQYLSRUSA-N 0 0 547.630 1.507 40 0 KDABRN COc1cccc([C@@H](C(=O)NC[C@H]2CCCO2)N(C[C@@H]2CCCO2)C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1 ZINC000038146151 554269491 /nfs/dbraw/zinc/26/94/91/554269491.db2.gz UAUWJXZXZBNZOI-UFPGJGBJSA-N 0 0 571.652 1.884 40 0 KDABRN COc1cccc([C@H](C(=O)NC[C@H]2CCCO2)N(C[C@@H]2CCCO2)C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1 ZINC000038146152 554269614 /nfs/dbraw/zinc/26/96/14/554269614.db2.gz UAUWJXZXZBNZOI-TVZXLZGTSA-N 0 0 571.652 1.884 40 0 KDABRN CC(=O)OC1=C2C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@@H](O)[C@@]3(C)C1=O)C2(C)C ZINC000038152760 554272879 /nfs/dbraw/zinc/27/28/79/554272879.db2.gz OVMSOCFBDVBLFW-QZDKRUOYSA-N 0 0 586.634 1.653 40 0 biogenic,in-vitro KDABRN COc1ccc(OC)c(N(CC(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)S(C)(=O)=O)c1 ZINC000038752150 554275390 /nfs/dbraw/zinc/27/53/90/554275390.db2.gz KHZAQSKNXOPKDF-UHFFFAOYSA-N 0 0 515.610 1.804 40 0 KDABRN CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3)CC2)cc1 ZINC000038784296 554277550 /nfs/dbraw/zinc/27/75/50/554277550.db2.gz ZURJHYBHIRFWAA-HSZRJFAPSA-N 0 0 507.591 1.341 40 0 KDABRN CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3)CC2)cc1 ZINC000038784298 554277562 /nfs/dbraw/zinc/27/75/62/554277562.db2.gz ZURJHYBHIRFWAA-QHCPKHFHSA-N 0 0 507.591 1.341 40 0 KDABRN CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000038784300 554277578 /nfs/dbraw/zinc/27/75/78/554277578.db2.gz IPZYIOLVQQLEDC-HSZRJFAPSA-N 0 0 525.581 1.480 40 0 KDABRN CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000038784302 554277554 /nfs/dbraw/zinc/27/75/54/554277554.db2.gz IPZYIOLVQQLEDC-QHCPKHFHSA-N 0 0 525.581 1.480 40 0 KDABRN CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3F)CC2)cc1 ZINC000038784305 554277630 /nfs/dbraw/zinc/27/76/30/554277630.db2.gz KOLGZFVDQOTLPL-HSZRJFAPSA-N 0 0 525.581 1.480 40 0 KDABRN CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3F)CC2)cc1 ZINC000038784308 554277622 /nfs/dbraw/zinc/27/76/22/554277622.db2.gz KOLGZFVDQOTLPL-QHCPKHFHSA-N 0 0 525.581 1.480 40 0 KDABRN COc1cccc(N2CCN(CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3ccc(C(C)=O)cc3)CC2)c1 ZINC000038784331 554277530 /nfs/dbraw/zinc/27/75/30/554277530.db2.gz MQLDPIBDLDGJIB-XMMPIXPASA-N 0 0 507.591 1.376 40 0 KDABRN COc1cccc(N2CCN(CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3ccc(C(C)=O)cc3)CC2)c1 ZINC000038784334 554277543 /nfs/dbraw/zinc/27/75/43/554277543.db2.gz MQLDPIBDLDGJIB-DEOSSOPVSA-N 0 0 507.591 1.376 40 0 KDABRN COc1ccccc1N1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccc(C(C)=O)cc2)CC1 ZINC000038784336 554277633 /nfs/dbraw/zinc/27/76/33/554277633.db2.gz DYQRJBIPEBWQCF-HSZRJFAPSA-N 0 0 507.591 1.376 40 0 KDABRN COc1ccccc1N1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccc(C(C)=O)cc2)CC1 ZINC000038784339 554277611 /nfs/dbraw/zinc/27/76/11/554277611.db2.gz DYQRJBIPEBWQCF-QHCPKHFHSA-N 0 0 507.591 1.376 40 0 KDABRN CC(=O)Nc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000038784364 554277616 /nfs/dbraw/zinc/27/76/16/554277616.db2.gz NBYHKFCZRZVJDX-HSZRJFAPSA-N 0 0 510.570 1.262 40 0 KDABRN CC(=O)Nc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000038784369 554277520 /nfs/dbraw/zinc/27/75/20/554277520.db2.gz NBYHKFCZRZVJDX-QHCPKHFHSA-N 0 0 510.570 1.262 40 0 KDABRN COc1cccc(N2CCN(CC(=O)N3CCNC(=O)[C@H]3CC(=O)Nc3ccc(NC(C)=O)cc3)CC2)c1 ZINC000038784372 554277539 /nfs/dbraw/zinc/27/75/39/554277539.db2.gz MSPWRBWKFJNDSG-XMMPIXPASA-N 0 0 522.606 1.131 40 0 KDABRN COc1cccc(N2CCN(CC(=O)N3CCNC(=O)[C@@H]3CC(=O)Nc3ccc(NC(C)=O)cc3)CC2)c1 ZINC000038784375 554277624 /nfs/dbraw/zinc/27/76/24/554277624.db2.gz MSPWRBWKFJNDSG-DEOSSOPVSA-N 0 0 522.606 1.131 40 0 KDABRN COc1ccccc1N1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccc(NC(C)=O)cc2)CC1 ZINC000038784379 554277649 /nfs/dbraw/zinc/27/76/49/554277649.db2.gz OZATXXPTICEFLP-HSZRJFAPSA-N 0 0 522.606 1.131 40 0 KDABRN COc1ccccc1N1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccc(NC(C)=O)cc2)CC1 ZINC000038784382 554277917 /nfs/dbraw/zinc/27/79/17/554277917.db2.gz OZATXXPTICEFLP-QHCPKHFHSA-N 0 0 522.606 1.131 40 0 KDABRN CC(=O)Nc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1 ZINC000038784399 554277886 /nfs/dbraw/zinc/27/78/86/554277886.db2.gz KPSNSENMSBKCPP-HSZRJFAPSA-N 0 0 527.025 1.776 40 0 KDABRN CC(=O)Nc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1 ZINC000038784403 554277835 /nfs/dbraw/zinc/27/78/35/554277835.db2.gz KPSNSENMSBKCPP-QHCPKHFHSA-N 0 0 527.025 1.776 40 0 KDABRN CC(=O)Nc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3F)CC2)cc1 ZINC000038784407 554277859 /nfs/dbraw/zinc/27/78/59/554277859.db2.gz IEPGNXGKKLHZCZ-HSZRJFAPSA-N 0 0 510.570 1.262 40 0 KDABRN CC(=O)Nc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3F)CC2)cc1 ZINC000038784410 554277971 /nfs/dbraw/zinc/27/79/71/554277971.db2.gz IEPGNXGKKLHZCZ-QHCPKHFHSA-N 0 0 510.570 1.262 40 0 KDABRN CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)Oc2ccc(Cl)cc21 ZINC000038850522 554278253 /nfs/dbraw/zinc/27/82/53/554278253.db2.gz AWWJBCMCRGSCJL-LJQANCHMSA-N 0 0 515.997 1.527 40 0 KDABRN CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)Oc2ccc(Cl)cc21 ZINC000038850523 554278283 /nfs/dbraw/zinc/27/82/83/554278283.db2.gz AWWJBCMCRGSCJL-IBGZPJMESA-N 0 0 515.997 1.527 40 0 KDABRN Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCOCCOCCOCCOCC2)cc1 ZINC000039988400 554282219 /nfs/dbraw/zinc/28/22/19/554282219.db2.gz OYXBKZBLZBLDGZ-VWLOTQADSA-N 0 0 520.648 1.793 40 0 KDABRN Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCOCCOCCOCCOCC2)cc1 ZINC000039988401 554282191 /nfs/dbraw/zinc/28/21/91/554282191.db2.gz OYXBKZBLZBLDGZ-RUZDIDTESA-N 0 0 520.648 1.793 40 0 KDABRN CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCOCCOCCOCCOCCOCC1 ZINC000039988418 554282177 /nfs/dbraw/zinc/28/21/77/554282177.db2.gz PSONIEVWAMXXKW-VWNXMTODSA-N 0 0 530.684 1.613 40 0 KDABRN CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCOCCOCCOCCOCCOCC1 ZINC000039988419 554282211 /nfs/dbraw/zinc/28/22/11/554282211.db2.gz PSONIEVWAMXXKW-UPVQGACJSA-N 0 0 530.684 1.613 40 0 KDABRN CC[C@@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCOCCOCCOCCOCCOCC1 ZINC000039988420 554282171 /nfs/dbraw/zinc/28/21/71/554282171.db2.gz PSONIEVWAMXXKW-ISKFKSNPSA-N 0 0 530.684 1.613 40 0 KDABRN CC[C@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCOCCOCCOCCOCCOCC1 ZINC000039988421 554282201 /nfs/dbraw/zinc/28/22/01/554282201.db2.gz PSONIEVWAMXXKW-LADGPHEKSA-N 0 0 530.684 1.613 40 0 KDABRN CC[C@@H](C)[C@@H](C(=O)N1CCOCCOCCOCCOCCOCC1)N1C(=O)c2ccccc2C1=O ZINC000039988422 554282217 /nfs/dbraw/zinc/28/22/17/554282217.db2.gz NNTKCANJLUEGJP-OFNKIYASSA-N 0 0 506.596 1.623 40 0 KDABRN CC[C@H](C)[C@@H](C(=O)N1CCOCCOCCOCCOCCOCC1)N1C(=O)c2ccccc2C1=O ZINC000039988423 554282185 /nfs/dbraw/zinc/28/21/85/554282185.db2.gz NNTKCANJLUEGJP-REWPJTCUSA-N 0 0 506.596 1.623 40 0 KDABRN CC[C@@H](C)[C@H](C(=O)N1CCOCCOCCOCCOCCOCC1)N1C(=O)c2ccccc2C1=O ZINC000039988424 554282215 /nfs/dbraw/zinc/28/22/15/554282215.db2.gz NNTKCANJLUEGJP-NFBKMPQASA-N 0 0 506.596 1.623 40 0 KDABRN CC[C@H](C)[C@H](C(=O)N1CCOCCOCCOCCOCCOCC1)N1C(=O)c2ccccc2C1=O ZINC000039988425 554282223 /nfs/dbraw/zinc/28/22/23/554282223.db2.gz NNTKCANJLUEGJP-NZQKXSOJSA-N 0 0 506.596 1.623 40 0 KDABRN Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N2CCOCCOCCOCCOCCOCC2)cc1 ZINC000039988428 554282221 /nfs/dbraw/zinc/28/22/21/554282221.db2.gz CWKOWDQSNWOZLV-DEOSSOPVSA-N 0 0 530.684 1.613 40 0 KDABRN Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)N2CCOCCOCCOCCOCCOCC2)cc1 ZINC000039988429 554282193 /nfs/dbraw/zinc/28/21/93/554282193.db2.gz CWKOWDQSNWOZLV-XMMPIXPASA-N 0 0 530.684 1.613 40 0 KDABRN Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCOCCOCCOCCOCCOCC2)cc1 ZINC000039988440 554282225 /nfs/dbraw/zinc/28/22/25/554282225.db2.gz LQXXIAJXXAGNLT-HSZRJFAPSA-N 0 0 514.641 1.073 40 0 KDABRN Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCOCCOCCOCCOCCOCC2)cc1 ZINC000039988441 554282178 /nfs/dbraw/zinc/28/21/78/554282178.db2.gz LQXXIAJXXAGNLT-QHCPKHFHSA-N 0 0 514.641 1.073 40 0 KDABRN CC(=O)Nc1ccc(NC(=O)Cn2c3c(c(=O)n(Cc4ccccc4)c2=O)CC[C@@H]3N2CCOCC2)cc1 ZINC000041105030 1066433668 /nfs/dbraw/zinc/43/36/68/1066433668.db2.gz HMVUADKKDPFPCX-DEOSSOPVSA-N 0 0 517.586 1.975 40 0 KDABRN CC(=O)Nc1ccc(NC(=O)Cn2c3c(c(=O)n(Cc4ccccc4)c2=O)CC[C@H]3N2CCOCC2)cc1 ZINC000041105031 1066434032 /nfs/dbraw/zinc/43/40/32/1066434032.db2.gz HMVUADKKDPFPCX-XMMPIXPASA-N 0 0 517.586 1.975 40 0 KDABRN CN1CCN(C(=O)Cc2nnc3sc(-c4ccc(CC(=O)N5CCN(C)CC5)c(Cl)c4)nn23)CC1 ZINC000041126988 554295620 /nfs/dbraw/zinc/29/56/20/554295620.db2.gz PZEQBRCMNVJPID-UHFFFAOYSA-N 0 0 517.059 1.139 40 0 KDABRN O=C(CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@H]1/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1)NC(CO)CO ZINC000043772543 554299933 /nfs/dbraw/zinc/29/99/33/554299933.db2.gz ORCZFZVTIVYUMI-GYPZBJEKSA-N 0 0 531.568 1.945 40 0 in-vitro KDABRN CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O ZINC000044280384 554301606 /nfs/dbraw/zinc/30/16/06/554301606.db2.gz GNBHVMBELHWUIF-VTSYCQLTSA-N 0 0 593.766 1.316 40 0 biogenic,in-vitro KDABRN C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 ZINC000044350969 554301873 /nfs/dbraw/zinc/30/18/73/554301873.db2.gz CMHWMOGWFZWDMR-UEVATAMWSA-N 0 0 536.662 1.429 40 0 biogenic,in-vitro KDABRN COc1ccc(N(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)S(C)(=O)=O)c(OC)c1 ZINC000044845585 554304395 /nfs/dbraw/zinc/30/43/95/554304395.db2.gz AXMJBSXVBYXDSF-UHFFFAOYSA-N 0 0 527.621 1.902 40 0 KDABRN CCS(=O)(=O)N(CC(=O)Nc1cc(S(=O)(=O)NC(C)C)ccc1OC)c1ccc2c(c1)OCO2 ZINC000044849744 554305251 /nfs/dbraw/zinc/30/52/51/554305251.db2.gz CVNARBBPLYGQFX-UHFFFAOYSA-N 0 0 513.594 1.905 40 0 KDABRN COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1 ZINC000044900198 554308478 /nfs/dbraw/zinc/30/84/78/554308478.db2.gz JZNDEKITVJIIDZ-UHFFFAOYSA-N 0 0 503.986 1.993 40 0 KDABRN COc1ccc(NC(=O)c2ccc(CS(=O)(=O)N3CCCC3)cc2)cc1S(=O)(=O)N1CCOCC1 ZINC000044901650 554309109 /nfs/dbraw/zinc/30/91/09/554309109.db2.gz JGIIDNULZXJKTG-UHFFFAOYSA-N 0 0 523.633 1.894 40 0 KDABRN COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1OC ZINC000044902695 554309457 /nfs/dbraw/zinc/30/94/57/554309457.db2.gz PBYAJQNQRMFFLV-UHFFFAOYSA-N 0 0 527.621 1.664 40 0 KDABRN COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)COc1ccc(CN(C)S(C)(=O)=O)cc1 ZINC000044946255 554310026 /nfs/dbraw/zinc/31/00/26/554310026.db2.gz XZVFJJYEMKYMHL-UHFFFAOYSA-N 0 0 511.622 1.889 40 0 KDABRN CC[C@H]1OC(=O)[C@@H](C)[C@@H](O[C@@H]2C[C@@](C)(O)[C@H](O)[C@H](C)O2)[C@@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@@H](C)[C@@H](O)[C@H]1C ZINC000052429262 554329747 /nfs/dbraw/zinc/32/97/47/554329747.db2.gz WWWXDCNRNMZGEN-DMVOQBHISA-N 0 0 546.698 1.566 40 0 KDABRN CC[C@@H]1OC(=O)[C@@H](C)[C@@H](O[C@@H]2C[C@@](C)(O)[C@H](O)[C@H](C)O2)[C@@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@@H](C)[C@@H](O)[C@H]1C ZINC000052429263 554329717 /nfs/dbraw/zinc/32/97/17/554329717.db2.gz WWWXDCNRNMZGEN-HLPXUDCQSA-N 0 0 546.698 1.566 40 0 KDABRN CC[C@H]1OC(=O)[C@@H](C)[C@@H](O[C@@H]2C[C@@](C)(O)[C@H](O)[C@H](C)O2)[C@@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@@H](C)[C@@H](O)[C@@H]1C ZINC000052429265 554329681 /nfs/dbraw/zinc/32/96/81/554329681.db2.gz WWWXDCNRNMZGEN-BKASZLNYSA-N 0 0 546.698 1.566 40 0 KDABRN CC[C@@H]1OC(=O)[C@@H](C)[C@@H](O[C@@H]2C[C@@](C)(O)[C@H](O)[C@H](C)O2)[C@@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)C(=O)[C@@H](C)[C@@H](O)[C@@H]1C ZINC000052429266 554329814 /nfs/dbraw/zinc/32/98/14/554329814.db2.gz WWWXDCNRNMZGEN-NUTKFHBRSA-N 0 0 546.698 1.566 40 0 KDABRN CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C(=O)OCC)C3)cc2)C1 ZINC000054363084 554349997 /nfs/dbraw/zinc/34/99/97/554349997.db2.gz JKCSFEGZYVDADH-HDICACEKSA-N 0 0 516.638 1.614 40 0 KDABRN CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C(=O)OCC)C3)cc2)C1 ZINC000054363085 554349951 /nfs/dbraw/zinc/34/99/51/554349951.db2.gz JKCSFEGZYVDADH-ROUUACIJSA-N 0 0 516.638 1.614 40 0 KDABRN CCOC(=O)C1CCN([C@H](c2nnnn2C[C@@H]2CCCO2)c2cc3cc4c(cc3[nH]c2=O)OCO4)CC1 ZINC000057595136 554358552 /nfs/dbraw/zinc/35/85/52/554358552.db2.gz NOXDGLXDDQEGSR-JTSKRJEESA-N 0 0 510.551 1.787 40 0 KDABRN CCOC(=O)C1CCN([C@@H](c2nnnn2C[C@@H]2CCCO2)c2cc3cc4c(cc3[nH]c2=O)OCO4)CC1 ZINC000057595140 554358485 /nfs/dbraw/zinc/35/84/85/554358485.db2.gz NOXDGLXDDQEGSR-HTAPYJJXSA-N 0 0 510.551 1.787 40 0 KDABRN CCOC(=O)C1CCN([C@H](c2nnnn2C[C@H]2CCCO2)c2cc3cc4c(cc3[nH]c2=O)OCO4)CC1 ZINC000057595143 554358681 /nfs/dbraw/zinc/35/86/81/554358681.db2.gz NOXDGLXDDQEGSR-VGSWGCGISA-N 0 0 510.551 1.787 40 0 KDABRN CCOC(=O)C1CCN([C@@H](c2nnnn2C[C@H]2CCCO2)c2cc3cc4c(cc3[nH]c2=O)OCO4)CC1 ZINC000057595150 554358596 /nfs/dbraw/zinc/35/85/96/554358596.db2.gz NOXDGLXDDQEGSR-VGOFRKELSA-N 0 0 510.551 1.787 40 0 KDABRN CCOC(=O)C1CCN([C@H](c2nnnn2CCOC)c2cc3cc(OC)c(OC)cc3[nH]c2=O)CC1 ZINC000057608874 554360538 /nfs/dbraw/zinc/36/05/38/554360538.db2.gz RKAFCVMSVZFLQA-NRFANRHFSA-N 0 0 500.556 1.543 40 0 KDABRN CCOC(=O)C1CCN([C@@H](c2nnnn2CCOC)c2cc3cc(OC)c(OC)cc3[nH]c2=O)CC1 ZINC000057608878 554360498 /nfs/dbraw/zinc/36/04/98/554360498.db2.gz RKAFCVMSVZFLQA-OAQYLSRUSA-N 0 0 500.556 1.543 40 0 KDABRN COCCn1nnnc1CN(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 ZINC000057640551 554360690 /nfs/dbraw/zinc/36/06/90/554360690.db2.gz MOIHDJZBHXNETN-UHFFFAOYSA-N 0 0 506.519 1.863 40 0 KDABRN CCOC(=O)Cn1nnnc1CN(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000057642731 554363975 /nfs/dbraw/zinc/36/39/75/554363975.db2.gz GOYTUYMYLIFCHJ-UHFFFAOYSA-N 0 0 520.502 1.738 40 0 KDABRN CC/C=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CS[C@H]12)c1csc(N)n1 ZINC000059223553 554385794 /nfs/dbraw/zinc/38/57/94/554385794.db2.gz WVPAABNYMHNFJG-ROJQATHQSA-N 0 0 567.646 1.358 40 0 KDABRN CC(=O)N[C@H]1[C@@H](OC(=O)COc2ccc(Cl)cc2C)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000059603622 554410193 /nfs/dbraw/zinc/41/01/93/554410193.db2.gz RWHQILFVSQZCFE-PBZQEHOFSA-N 0 0 529.926 1.227 40 0 KDABRN CC(=O)N[C@H]1[C@H](OC(=O)COc2ccc(Cl)cc2C)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000059603623 554410266 /nfs/dbraw/zinc/41/02/66/554410266.db2.gz RWHQILFVSQZCFE-QZUCXDRTSA-N 0 0 529.926 1.227 40 0 KDABRN CC(=O)N[C@@H]1[C@@H](OC(=O)COc2ccc(Cl)cc2C)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000059603625 554410256 /nfs/dbraw/zinc/41/02/56/554410256.db2.gz RWHQILFVSQZCFE-LKZJFHPWSA-N 0 0 529.926 1.227 40 0 KDABRN CC(=O)N[C@@H]1[C@H](OC(=O)COc2ccc(Cl)cc2C)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000059603627 554410253 /nfs/dbraw/zinc/41/02/53/554410253.db2.gz RWHQILFVSQZCFE-LCNLMQJVSA-N 0 0 529.926 1.227 40 0 KDABRN CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc(Br)c1 ZINC000059647081 554417727 /nfs/dbraw/zinc/41/77/27/554417727.db2.gz MLLQPXNMYIRHGO-UHFFFAOYSA-N 0 0 532.438 1.875 40 0 KDABRN CC/C(C)=C1\OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O ZINC000059727542 503476971 /nfs/dbraw/zinc/47/69/71/503476971.db2.gz WHIKSLGSXKIHCA-IGCCMALHSA-N 0 0 540.573 1.178 40 0 in-vitro KDABRN Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1Cl ZINC000059781902 554430249 /nfs/dbraw/zinc/43/02/49/554430249.db2.gz BHQHXVHXQRJSCC-JOCHJYFZSA-N 0 0 542.036 1.851 40 0 KDABRN Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1Cl ZINC000059781906 554430266 /nfs/dbraw/zinc/43/02/66/554430266.db2.gz BHQHXVHXQRJSCC-QFIPXVFZSA-N 0 0 542.036 1.851 40 0 KDABRN CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1 ZINC000059816404 554430540 /nfs/dbraw/zinc/43/05/40/554430540.db2.gz VVNIVZCOTFBJOA-HSZRJFAPSA-N 0 0 542.036 1.995 40 0 KDABRN CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1 ZINC000059816411 554430739 /nfs/dbraw/zinc/43/07/39/554430739.db2.gz VVNIVZCOTFBJOA-QHCPKHFHSA-N 0 0 542.036 1.995 40 0 KDABRN CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3cccc(OC)c3)CC2)cc1 ZINC000059816435 554430925 /nfs/dbraw/zinc/43/09/25/554430925.db2.gz PBBNPWBYHQWMHJ-XMMPIXPASA-N 0 0 537.617 1.350 40 0 KDABRN CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3cccc(OC)c3)CC2)cc1 ZINC000059816442 554430973 /nfs/dbraw/zinc/43/09/73/554430973.db2.gz PBBNPWBYHQWMHJ-DEOSSOPVSA-N 0 0 537.617 1.350 40 0 KDABRN CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000059816448 554431055 /nfs/dbraw/zinc/43/10/55/554431055.db2.gz HFDOMMKSHGSQSH-HSZRJFAPSA-N 0 0 542.036 1.995 40 0 KDABRN CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000059816455 554430922 /nfs/dbraw/zinc/43/09/22/554430922.db2.gz HFDOMMKSHGSQSH-QHCPKHFHSA-N 0 0 542.036 1.995 40 0 KDABRN CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3OC)CC2)cc1 ZINC000059816485 554430964 /nfs/dbraw/zinc/43/09/64/554430964.db2.gz DDFIKKKUBMMKEL-HSZRJFAPSA-N 0 0 537.617 1.350 40 0 KDABRN CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(c3ccccc3OC)CC2)cc1 ZINC000059816491 554431022 /nfs/dbraw/zinc/43/10/22/554431022.db2.gz DDFIKKKUBMMKEL-QHCPKHFHSA-N 0 0 537.617 1.350 40 0 KDABRN COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(S(N)(=O)=O)cc2)Cc2ccccc2)cc1OC ZINC000059837529 554443413 /nfs/dbraw/zinc/44/34/13/554443413.db2.gz AIMOGYKSVIWSTG-UHFFFAOYSA-N 0 0 533.628 1.859 40 0 KDABRN COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1OC ZINC000059837542 554443392 /nfs/dbraw/zinc/44/33/92/554443392.db2.gz HJTSMYPCKMNQCE-UHFFFAOYSA-N 0 0 547.655 1.901 40 0 KDABRN COc1ccc(N(CC(=O)NCc2ccc(S(N)(=O)=O)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 ZINC000059837555 554443578 /nfs/dbraw/zinc/44/35/78/554443578.db2.gz QCSCZMCNFIDKPL-UHFFFAOYSA-N 0 0 549.627 1.872 40 0 KDABRN CN(CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccc(Br)cc1 ZINC000059837702 554444163 /nfs/dbraw/zinc/44/41/63/554444163.db2.gz WJOMGKVHDLONPC-UHFFFAOYSA-N 0 0 546.465 1.407 40 0 KDABRN CN(CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000059837869 554444674 /nfs/dbraw/zinc/44/46/74/554444674.db2.gz AYKNPYIFWNJKEQ-UHFFFAOYSA-N 0 0 536.459 1.951 40 0 KDABRN COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1Cl ZINC000059837932 554444811 /nfs/dbraw/zinc/44/48/11/554444811.db2.gz NMMPWGPJZLPMSN-UHFFFAOYSA-N 0 0 532.040 1.306 40 0 KDABRN CCN(CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccc(Br)cc1 ZINC000059838003 554445212 /nfs/dbraw/zinc/44/52/12/554445212.db2.gz YMGFUFBFRKCABW-UHFFFAOYSA-N 0 0 560.492 1.797 40 0 KDABRN CCOc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1Cl ZINC000059838087 554445412 /nfs/dbraw/zinc/44/54/12/554445412.db2.gz DLULUVGDXMOCGV-UHFFFAOYSA-N 0 0 546.067 1.697 40 0 KDABRN CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C ZINC000059838118 554445650 /nfs/dbraw/zinc/44/56/50/554445650.db2.gz GEKXIKMDHQRVMV-UHFFFAOYSA-N 0 0 539.676 1.742 40 0 KDABRN COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000059838121 554445638 /nfs/dbraw/zinc/44/56/38/554445638.db2.gz QSPGMDZVDFJXKZ-UHFFFAOYSA-N 0 0 532.040 1.306 40 0 KDABRN CCN(CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(=O)(=O)c1cc(F)ccc1OC ZINC000059838157 554445643 /nfs/dbraw/zinc/44/56/43/554445643.db2.gz NLGIXOUGYLGVCV-UHFFFAOYSA-N 0 0 529.612 1.182 40 0 KDABRN CCN(CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccc(OC)c(Cl)c1 ZINC000059838162 554445624 /nfs/dbraw/zinc/44/56/24/554445624.db2.gz ZWQMUVANZMDJFS-UHFFFAOYSA-N 0 0 546.067 1.697 40 0 KDABRN COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1Cl ZINC000059838166 554445658 /nfs/dbraw/zinc/44/56/58/554445658.db2.gz OAHDFOJKUMQXCM-HNNXBMFYSA-N 0 0 532.040 1.353 40 0 KDABRN COc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1Cl ZINC000059838170 554445632 /nfs/dbraw/zinc/44/56/32/554445632.db2.gz OAHDFOJKUMQXCM-OAHLLOKOSA-N 0 0 532.040 1.353 40 0 KDABRN CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1Cl ZINC000059838182 554445652 /nfs/dbraw/zinc/44/56/52/554445652.db2.gz HTLIJOSNPDGNLS-INIZCTEOSA-N 0 0 546.067 1.743 40 0 KDABRN CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1Cl ZINC000059838184 554445738 /nfs/dbraw/zinc/44/57/38/554445738.db2.gz HTLIJOSNPDGNLS-MRXNPFEDSA-N 0 0 546.067 1.743 40 0 KDABRN COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](C)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000059838189 554445759 /nfs/dbraw/zinc/44/57/59/554445759.db2.gz SOSJVYQSJDJRRI-HNNXBMFYSA-N 0 0 532.040 1.353 40 0 KDABRN COc1ccc(Cl)cc1S(=O)(=O)N[C@H](C)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000059838192 554445774 /nfs/dbraw/zinc/44/57/74/554445774.db2.gz SOSJVYQSJDJRRI-OAHLLOKOSA-N 0 0 532.040 1.353 40 0 KDABRN O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 ZINC000059838270 554446178 /nfs/dbraw/zinc/44/61/78/554446178.db2.gz VHTPCCBWYGECHO-VWLOTQADSA-N 0 0 543.667 1.914 40 0 KDABRN O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 ZINC000059838273 554446131 /nfs/dbraw/zinc/44/61/31/554446131.db2.gz VHTPCCBWYGECHO-RUZDIDTESA-N 0 0 543.667 1.914 40 0 KDABRN COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1OC ZINC000059838297 554446193 /nfs/dbraw/zinc/44/61/93/554446193.db2.gz YMDGRADUCXGSFR-NRFANRHFSA-N 0 0 533.628 1.557 40 0 KDABRN COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1OC ZINC000059838300 554446118 /nfs/dbraw/zinc/44/61/18/554446118.db2.gz YMDGRADUCXGSFR-OAQYLSRUSA-N 0 0 533.628 1.557 40 0 KDABRN COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC ZINC000059838319 554446183 /nfs/dbraw/zinc/44/61/83/554446183.db2.gz KIVUKKSLCYBOCI-VWLOTQADSA-N 0 0 603.719 1.931 40 0 KDABRN COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC ZINC000059838321 554446106 /nfs/dbraw/zinc/44/61/06/554446106.db2.gz KIVUKKSLCYBOCI-RUZDIDTESA-N 0 0 603.719 1.931 40 0 KDABRN COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)cc1OC ZINC000059838463 554446639 /nfs/dbraw/zinc/44/66/39/554446639.db2.gz CKNXLSIHSFUJIT-UHFFFAOYSA-N 0 0 567.686 1.442 40 0 KDABRN COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)cc1 ZINC000059838471 554446605 /nfs/dbraw/zinc/44/66/05/554446605.db2.gz IHBFALGAWNMEQY-UHFFFAOYSA-N 0 0 537.660 1.433 40 0 KDABRN COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)c1 ZINC000059838512 554446611 /nfs/dbraw/zinc/44/66/11/554446611.db2.gz WCQSSFZGQHFILP-UHFFFAOYSA-N 0 0 567.686 1.442 40 0 KDABRN 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Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000224407061 571539558 /nfs/dbraw/zinc/53/95/58/571539558.db2.gz HQZFSDLBQYIYSV-UHFFFAOYSA-N 0 0 564.730 1.915 40 0 KDABRN CS(=O)(=O)c1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 ZINC000224418271 571542076 /nfs/dbraw/zinc/54/20/76/571542076.db2.gz ICIOKMRZHVJJBL-UHFFFAOYSA-N 0 0 502.636 1.622 40 0 KDABRN CN(c1ccc(OCC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1)S(C)(=O)=O ZINC000224420847 571542636 /nfs/dbraw/zinc/54/26/36/571542636.db2.gz HQFDIFIGEMJOJD-UHFFFAOYSA-N 0 0 525.649 1.831 40 0 KDABRN CN([C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1)S(C)(=O)=O ZINC000224421903 571542787 /nfs/dbraw/zinc/54/27/87/571542787.db2.gz VHUFZJSOULIFPH-JOCHJYFZSA-N 0 0 509.650 1.989 40 0 KDABRN CS(=O)(=O)N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)Cc1ccccc1 ZINC000224421979 571542772 /nfs/dbraw/zinc/54/27/72/571542772.db2.gz KTBHHSKGJRZZIV-UHFFFAOYSA-N 0 0 509.650 1.818 40 0 KDABRN 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COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)NCc1ccc(OC)c(OC)c1OC ZINC000224428543 571543984 /nfs/dbraw/zinc/54/39/84/571543984.db2.gz DBWMRIVALMWOOI-UHFFFAOYSA-N 0 0 508.593 1.991 40 0 KDABRN COc1ccc(/C=C/C(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(OC)c1OC ZINC000224434233 571545089 /nfs/dbraw/zinc/54/50/89/571545089.db2.gz WOIAEAQEIFIEHS-VZUCSPMQSA-N 0 0 506.577 1.942 40 0 KDABRN Cc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)c(C)c1 ZINC000224440951 571546597 /nfs/dbraw/zinc/54/65/97/571546597.db2.gz NACHVAGBWDKLFY-UHFFFAOYSA-N 0 0 525.649 1.286 40 0 KDABRN Cc1ccc(C)c(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)c1 ZINC000224441034 571546577 /nfs/dbraw/zinc/54/65/77/571546577.db2.gz RTNHRDLRVICKHY-UHFFFAOYSA-N 0 0 525.649 1.286 40 0 KDABRN Cc1cc(C)cc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(C)(=O)=O)c1 ZINC000224441123 571546591 /nfs/dbraw/zinc/54/65/91/571546591.db2.gz QEUXGAPHEFJNTJ-UHFFFAOYSA-N 0 0 525.649 1.286 40 0 KDABRN 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CS(=O)(=O)N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc(C(F)(F)F)c1 ZINC000224442417 571546878 /nfs/dbraw/zinc/54/68/78/571546878.db2.gz PFLLERGZHLTKIP-UHFFFAOYSA-N 0 0 565.592 1.688 40 0 KDABRN CS(=O)(=O)N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(Cl)cc(Cl)c1 ZINC000224442496 571546871 /nfs/dbraw/zinc/54/68/71/571546871.db2.gz KKHZHEKWLNCVLZ-UHFFFAOYSA-N 0 0 566.485 1.976 40 0 KDABRN COc1ccc(Cl)cc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(C)(=O)=O ZINC000224442745 571547093 /nfs/dbraw/zinc/54/70/93/571547093.db2.gz GZKSHTVGCQKLFC-UHFFFAOYSA-N 0 0 562.066 1.331 40 0 KDABRN Cc1cc(Cl)ccc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(C)(=O)=O ZINC000224442902 571547086 /nfs/dbraw/zinc/54/70/86/571547086.db2.gz MHWJTMVGCVYREW-UHFFFAOYSA-N 0 0 546.067 1.631 40 0 KDABRN Cc1ccc(Cl)cc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(C)(=O)=O ZINC000224442981 571547105 /nfs/dbraw/zinc/54/71/05/571547105.db2.gz IFTTUNUFNGLTEF-UHFFFAOYSA-N 0 0 546.067 1.631 40 0 KDABRN 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CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)OCc1ccccc1)NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(N)=O ZINC000252394534 572260204 /nfs/dbraw/zinc/26/02/04/572260204.db2.gz POXCHDLYCJFKBU-BCOJKNMUSA-N 0 0 577.679 1.039 40 0 KDABRN CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)OCc1ccccc1)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(N)=O ZINC000252394535 572260206 /nfs/dbraw/zinc/26/02/06/572260206.db2.gz POXCHDLYCJFKBU-BTZPKTIDSA-N 0 0 577.679 1.039 40 0 KDABRN CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(N)=O ZINC000252394536 572260258 /nfs/dbraw/zinc/26/02/58/572260258.db2.gz POXCHDLYCJFKBU-CSLRNZCASA-N 0 0 577.679 1.039 40 0 KDABRN CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(N)=O ZINC000252394537 572260249 /nfs/dbraw/zinc/26/02/49/572260249.db2.gz POXCHDLYCJFKBU-DCIOMXRHSA-N 0 0 577.679 1.039 40 0 KDABRN CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(C)=O)[C@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)NC1=O ZINC000252463615 572261367 /nfs/dbraw/zinc/26/13/67/572261367.db2.gz JEQWQKAKFXGXKA-IKRWWCRQSA-N 0 0 740.899 1.168 40 0 biogenic,in-vitro KDABRN CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(C)=O)[C@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O ZINC000252463616 572261374 /nfs/dbraw/zinc/26/13/74/572261374.db2.gz JEQWQKAKFXGXKA-UAYBKDQDSA-N 0 0 740.899 1.168 40 0 biogenic,in-vitro KDABRN CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(C)=O)[C@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O ZINC000252463617 572261366 /nfs/dbraw/zinc/26/13/66/572261366.db2.gz JEQWQKAKFXGXKA-ULANDLHCSA-N 0 0 740.899 1.168 40 0 biogenic,in-vitro KDABRN CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(C)=O)[C@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@@H](C(C)C)NC1=O ZINC000252463618 572261380 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0 0 572.747 1.817 40 0 biogenic,in-vitro KDABRN CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)c2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)CCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O ZINC000253389914 572283560 /nfs/dbraw/zinc/28/35/60/572283560.db2.gz NZNSTOHSZZLSNP-JTVKQIRFSA-N 0 0 772.948 1.685 40 0 biogenic,in-vitro KDABRN CC(C)[C@H]1NC(=O)[C@H](C)NC(=O)CCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)c2ccccc2)NC1=O ZINC000253389915 517481092 /nfs/dbraw/zinc/48/10/92/517481092.db2.gz NZNSTOHSZZLSNP-VRSRDAJWSA-N 0 0 772.948 1.685 40 0 biogenic,in-vitro KDABRN CC(C)[C@H]1NC(=O)[C@H](C)NC(=O)CCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@H](C)c2ccccc2)NC1=O ZINC000253389916 291452497 /nfs/dbraw/zinc/45/24/97/291452497.db2.gz NZNSTOHSZZLSNP-YCOSKWHFSA-N 0 0 772.948 1.685 40 0 biogenic,in-vitro KDABRN CC(=O)O[C@@H]1C[C@H](O)[C@]2(C)[C@@H]1[C@H](C)C[C@@H]1OC(=O)[C@@H](CN3CCN(C(=O)c4ccccc4)CC3)[C@H]1[C@H]2OC(C)=O ZINC000253393392 560039752 /nfs/dbraw/zinc/03/97/52/560039752.db2.gz POYYGIAOXNFMAN-KMARWIFPSA-N 0 0 556.656 1.893 40 0 biogenic,in-vitro KDABRN CC(=O)O[C@@H]1C[C@H](O)[C@]2(C)[C@@H]1[C@H](C)C[C@@H]1OC(=O)[C@@H](CN3CCN(C(=O)c4ccccc4)CC3)[C@H]1[C@@H]2OC(C)=O ZINC000253393393 291451163 /nfs/dbraw/zinc/45/11/63/291451163.db2.gz POYYGIAOXNFMAN-SCGXBWATSA-N 0 0 556.656 1.893 40 0 biogenic,in-vitro KDABRN CC(=O)O[C@@H]1C[C@H](O)[C@]2(C)[C@@H]1[C@H](C)C[C@@H]1OC(=O)[C@H](CN3CCN(C(=O)c4ccccc4)CC3)[C@H]1[C@H]2OC(C)=O ZINC000253393394 560039775 /nfs/dbraw/zinc/03/97/75/560039775.db2.gz POYYGIAOXNFMAN-WTVNJUOVSA-N 0 0 556.656 1.893 40 0 biogenic,in-vitro KDABRN CC(=O)O[C@@H]1C[C@H](O)[C@]2(C)[C@@H]1[C@H](C)C[C@@H]1OC(=O)[C@H](CN3CCN(C(=O)c4ccccc4)CC3)[C@H]1[C@@H]2OC(C)=O ZINC000253393395 291451184 /nfs/dbraw/zinc/45/11/84/291451184.db2.gz POYYGIAOXNFMAN-YAXSKAOUSA-N 0 0 556.656 1.893 40 0 biogenic,in-vitro KDABRN CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C[C@@]56OC/C(=C\C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)C[C@@H]5O[C@@H](O)[C@@H]6O ZINC000253394134 560040249 /nfs/dbraw/zinc/04/02/49/560040249.db2.gz AJNHZNGIYWGSEM-KTTQCXRFSA-N 0 0 542.581 1.404 40 0 biogenic,in-vitro KDABRN CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C[C@@]56OC/C(=C\C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)C[C@@H]5O[C@H](O)[C@@H]6O ZINC000253394135 291454113 /nfs/dbraw/zinc/45/41/13/291454113.db2.gz AJNHZNGIYWGSEM-PHKFRLGRSA-N 0 0 542.581 1.404 40 0 biogenic,in-vitro KDABRN CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C[C@@]56OC/C(=C\C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1)C[C@@H]5O[C@H](O)[C@H]6O ZINC000253394136 560040268 /nfs/dbraw/zinc/04/02/68/560040268.db2.gz AJNHZNGIYWGSEM-QBTMEOLISA-N 0 0 542.581 1.404 40 0 biogenic,in-vitro KDABRN COc1cccc(CN2CCN3C(=O)c4ccccc4OCC[C@@H]4CC[C@H](O)[C@@H](CNC(=O)[C@@H]3C2)O4)c1 ZINC000253394335 572283728 /nfs/dbraw/zinc/28/37/28/572283728.db2.gz AZCYPHINHDBRJI-OAFYVUHTSA-N 0 0 509.603 1.829 40 0 KDABRN 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ZINC000253396871 572284286 /nfs/dbraw/zinc/28/42/86/572284286.db2.gz FCTNLVIBFKETRZ-FEVSWUGISA-N 0 0 553.664 1.259 40 0 KDABRN Cn1cc(-c2ccc3c(c2)OCC[C@@H]2CC[C@H](O)[C@@H](CNC(=O)[C@@H]4CN(Cc5ccc(S(C)(=O)=O)cc5)CCN4C3=O)O2)cn1 ZINC000253396883 572284247 /nfs/dbraw/zinc/28/42/47/572284247.db2.gz FDDACASJJNCPHR-CGQUYWBPSA-N 0 0 637.759 1.624 40 0 KDABRN O=CN1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2/C=C\COc2ccccc2CN(C(=O)c2cnccn2)CC3=O)CC1 ZINC000253397313 572284298 /nfs/dbraw/zinc/28/42/98/572284298.db2.gz FNMKULIBLAUONG-MCTKTUQPSA-N 0 0 546.628 1.223 40 0 KDABRN CS(=O)(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccc5c(c4)OCO5)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253397814 572284352 /nfs/dbraw/zinc/28/43/52/572284352.db2.gz FZUMUQICFVEBDS-ONLLFZDPSA-N 0 0 600.694 1.106 40 0 KDABRN CC(C)N1CCN2C(=O)c3ccccc3OCC[C@@H]3CC[C@@H](NC(=O)C4CCOCC4)[C@@H](CNC(=O)[C@@H]2C1)O3 ZINC000253397817 572284331 /nfs/dbraw/zinc/28/43/31/572284331.db2.gz FZXLKTMALOPZOB-GEMTWJNPSA-N 0 0 542.677 1.579 40 0 KDABRN 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ZINC000253399118 572284600 /nfs/dbraw/zinc/28/46/00/572284600.db2.gz ILIRERYXTAZEHK-AYEXWZOKSA-N 0 0 562.714 1.439 40 0 KDABRN CN1C[C@@H](O)CNS(=O)(=O)c2ccc(-c3cccc(C(F)(F)F)c3)cc2OC[C@@]2(C[C@@H](O)[C@@H](O)C2)C1 ZINC000253399298 1066410648 /nfs/dbraw/zinc/41/06/48/1066410648.db2.gz IWBTUIVEXFIMRD-GJPOJAMWSA-N 0 0 530.565 1.838 40 0 KDABRN COCC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4cccc(OC)c4)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253399386 572284671 /nfs/dbraw/zinc/28/46/71/572284671.db2.gz IZVROPRSUGHLDX-RBYFDUNASA-N 0 0 580.682 1.599 40 0 KDABRN CS(=O)(=O)c1ccc(CN2CCN3C(=O)c4ccccc4OCC[C@@H]4CC[C@@H](n5cc(CN6CCOCC6)nn5)[C@@H](CNC(=O)[C@@H]3C2)O4)cc1 ZINC000253399442 572284899 /nfs/dbraw/zinc/28/48/99/572284899.db2.gz JIJYPLGTYYZZFR-RCDAXMBGSA-N 0 0 707.854 1.528 40 0 KDABRN O=S1(=O)NC[C@H](O)CN(Cc2nccs2)C[C@]2(C[C@@H](O)[C@@H](O)C2)COc2cc(-c3ccccc3F)ccc21 ZINC000253399526 572284888 /nfs/dbraw/zinc/28/48/88/572284888.db2.gz JQODWOAEGKAZEL-VNWDASSNSA-N 0 0 563.673 1.985 40 0 KDABRN CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccc5c(c4)OCO5)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253399717 572284806 /nfs/dbraw/zinc/28/48/06/572284806.db2.gz JVGBZLZULBCETB-DSZDGCDSSA-N 0 0 564.639 1.693 40 0 KDABRN COCCNC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(C(=O)c1cnccn1)CC2=O ZINC000253399793 572284828 /nfs/dbraw/zinc/28/48/28/572284828.db2.gz JYRRJQOMPFOWDW-RUKUNBKWSA-N 0 0 507.591 1.685 40 0 KDABRN CS(=O)(=O)c1ccc(CN2C[C@@H](O)CNS(=O)(=O)c3ccc(-c4ccccc4F)cc3OC[C@@]3(C[C@@H](O)[C@@H](O)C3)C2)cc1 ZINC000253399940 572284887 /nfs/dbraw/zinc/28/48/87/572284887.db2.gz KDAAEKRGWJPJFI-TXMFPYTGSA-N 0 0 634.748 1.932 40 0 KDABRN CN1CCN2C(=O)c3ccccc3OCC[C@@H]3CC[C@@H](NC(=O)CC(C)(C)C)[C@@H](CNC(=O)[C@@H]2C1)O3 ZINC000253400099 572284965 /nfs/dbraw/zinc/28/49/65/572284965.db2.gz KMUBZMOKSSPCCE-DEXHYYOUSA-N 0 0 500.640 1.810 40 0 KDABRN COc1cccc(CN2CCN3C(=O)c4ccccc4OCC[C@@H]4CC[C@@H](NS(C)(=O)=O)[C@@H](CNC(=O)[C@@H]3C2)O4)c1 ZINC000253400276 572284948 /nfs/dbraw/zinc/28/49/48/572284948.db2.gz KYZIGVAJEBDSPJ-SDBGCZOPSA-N 0 0 586.711 1.386 40 0 KDABRN CS(=O)(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccccc4)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253400278 572285030 /nfs/dbraw/zinc/28/50/30/572285030.db2.gz KZKCKKNOFCLTCI-GEMTWJNPSA-N 0 0 556.685 1.377 40 0 KDABRN COCC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccccc4)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253400396 572285056 /nfs/dbraw/zinc/28/50/56/572285056.db2.gz LFHVGQPPRNCRHC-CFJXPYFLSA-N 0 0 550.656 1.591 40 0 KDABRN CS(=O)(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccc(F)c(F)c4)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253400441 572285006 /nfs/dbraw/zinc/28/50/06/572285006.db2.gz LGCWEKXHNMBCHF-CEKSUIHGSA-N 0 0 592.665 1.656 40 0 KDABRN COCC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccsc4)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253400457 572285042 /nfs/dbraw/zinc/28/50/42/572285042.db2.gz LGZXKETXACWAFE-FEVSWUGISA-N 0 0 556.685 1.652 40 0 KDABRN COCc1cn([C@@H]2CC[C@H]3CCOc4ccccc4C(=O)N4CCN(Cc5c[nH]cn5)C[C@H]4C(=O)NC[C@H]2O3)nn1 ZINC000253400595 572285045 /nfs/dbraw/zinc/28/50/45/572285045.db2.gz LKLDYOHFSKMWEI-GEMTWJNPSA-N 0 0 564.647 1.162 40 0 KDABRN Cn1cc(CN2C[C@@H](O)CNS(=O)(=O)c3ccc(-c4ccccc4F)cc3OC[C@@]3(C[C@@H](O)[C@@H](O)C3)C2)cn1 ZINC000253400748 572285185 /nfs/dbraw/zinc/28/51/85/572285185.db2.gz LREXPESBYZUKFJ-BUQBWPEYSA-N 0 0 560.648 1.262 40 0 KDABRN CC(=O)Nc1ccc(CN2CCN3C(=O)c4ccccc4OCC[C@@H]4CC[C@H](O)[C@@H](CNC(=O)[C@@H]3C2)O4)cc1 ZINC000253400822 572285162 /nfs/dbraw/zinc/28/51/62/572285162.db2.gz LYPXOBZYMNGFNM-WVAUJHLCSA-N 0 0 536.629 1.779 40 0 KDABRN O=C1NC[C@H]2O[C@@H](CC[C@H]2n2cc(CN3CCOCC3)nn2)CCOc2ccccc2C(=O)N2CCN(Cc3ccc4c(c3)OCO4)C[C@@H]12 ZINC000253400869 572285202 /nfs/dbraw/zinc/28/52/02/572285202.db2.gz MBSCVOBEYHYKMU-MKJAEOQWSA-N 0 0 673.771 1.853 40 0 KDABRN CC(=O)Nc1ccc(CN2CCN3C(=O)c4ccccc4OCC[C@@H]4CC[C@@H](NS(C)(=O)=O)[C@@H](CNC(=O)[C@@H]3C2)O4)cc1 ZINC000253401030 572285209 /nfs/dbraw/zinc/28/52/09/572285209.db2.gz MHRFEXLDIHLNOC-JGDRUYDSSA-N 0 0 613.737 1.336 40 0 KDABRN CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)/C=C\CC[C@@]5([C@H](C)O)OCC[C@@]6(O[C@@H]6C(=O)OC[C@]2(CC1)[C@@]4(C)[C@@]31CO1)[C@@H]5O ZINC000253401513 291453949 /nfs/dbraw/zinc/45/39/49/291453949.db2.gz NCIFOYWXXVLKQO-JNMZWAGRSA-N 0 0 546.613 1.503 40 0 biogenic,in-vitro KDABRN CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)/C=C\CC[C@@]5([C@H](C)O)OCC[C@@]6(O[C@@H]6C(=O)OC[C@]2(CC1)[C@@]4(C)[C@]31CO1)[C@H]5O ZINC000253401515 291454118 /nfs/dbraw/zinc/45/41/18/291454118.db2.gz NCIFOYWXXVLKQO-MJRRFWPDSA-N 0 0 546.613 1.503 40 0 biogenic,in-vitro KDABRN CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)/C=C\CC[C@@]5([C@H](C)O)OCC[C@@]6(O[C@@H]6C(=O)OC[C@]2(CC1)[C@@]4(C)[C@@]31CO1)[C@H]5O ZINC000253401518 291453947 /nfs/dbraw/zinc/45/39/47/291453947.db2.gz NCIFOYWXXVLKQO-QOVZCNDHSA-N 0 0 546.613 1.503 40 0 biogenic,in-vitro KDABRN CC1=C[C@@H]2O[C@H]3C[C@@H]4OC(=O)/C=C\CC[C@@]5([C@H](C)O)OCC[C@@]6(O[C@@H]6C(=O)OC[C@]2(CC1)[C@@]4(C)[C@]31CO1)[C@@H]5O ZINC000253401519 291453948 /nfs/dbraw/zinc/45/39/48/291453948.db2.gz NCIFOYWXXVLKQO-ZYJMQLENSA-N 0 0 546.613 1.503 40 0 biogenic,in-vitro KDABRN CC(C)(C)CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(C4COC4)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253401548 572285316 /nfs/dbraw/zinc/28/53/16/572285316.db2.gz NGEZAVIBCNFGHM-FEVSWUGISA-N 0 0 542.677 1.579 40 0 KDABRN CS(=O)(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccc(F)cc4)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253401778 572285355 /nfs/dbraw/zinc/28/53/55/572285355.db2.gz NMMMMZDJBYLBCM-GEMTWJNPSA-N 0 0 574.675 1.516 40 0 KDABRN O=CN1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2/C=C\COc2ccccc2CN(C(=O)C2CCC2)CC3=O)CC1 ZINC000253402093 572285591 /nfs/dbraw/zinc/28/55/91/572285591.db2.gz NXVMJAJHUNOBCQ-ODZHZFGHSA-N 0 0 522.646 1.919 40 0 KDABRN COCc1cn([C@@H]2CC[C@H]3CCOc4ccccc4C(=O)N4CCN(C5CCC5)C[C@H]4C(=O)NC[C@H]2O3)nn1 ZINC000253402251 572285578 /nfs/dbraw/zinc/28/55/78/572285578.db2.gz OBXLKJVYHYTZDJ-GEMTWJNPSA-N 0 0 538.649 1.791 40 0 KDABRN O=C1NC[C@H]2O[C@@H](CC[C@H]2n2cc(CN3CCOCC3)nn2)CCOc2ccccc2C(=O)N2CCN(Cc3cccnc3)C[C@@H]12 ZINC000253402347 572285596 /nfs/dbraw/zinc/28/55/96/572285596.db2.gz ODPVUCCLAUERGT-CLWAWUJFSA-N 0 0 630.750 1.520 40 0 KDABRN CC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@]2(C)[C@@H]1[C@H](C)C[C@@H]1OC(=O)[C@@H](CN3CCN(C(=O)c4ccccc4)CC3)[C@H]1[C@H]2O ZINC000253402687 560040415 /nfs/dbraw/zinc/04/04/15/560040415.db2.gz OODLPYNTTOEQHX-KMARWIFPSA-N 0 0 556.656 1.893 40 0 biogenic,in-vitro KDABRN CC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@]2(C)[C@@H]1[C@H](C)C[C@@H]1OC(=O)[C@@H](CN3CCN(C(=O)c4ccccc4)CC3)[C@H]1[C@@H]2O ZINC000253402690 560040338 /nfs/dbraw/zinc/04/03/38/560040338.db2.gz OODLPYNTTOEQHX-SCGXBWATSA-N 0 0 556.656 1.893 40 0 biogenic,in-vitro KDABRN CC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@]2(C)[C@@H]1[C@H](C)C[C@@H]1OC(=O)[C@H](CN3CCN(C(=O)c4ccccc4)CC3)[C@H]1[C@H]2O ZINC000253402693 560040403 /nfs/dbraw/zinc/04/04/03/560040403.db2.gz OODLPYNTTOEQHX-WTVNJUOVSA-N 0 0 556.656 1.893 40 0 biogenic,in-vitro KDABRN CC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@]2(C)[C@@H]1[C@H](C)C[C@@H]1OC(=O)[C@H](CN3CCN(C(=O)c4ccccc4)CC3)[C@H]1[C@@H]2O ZINC000253402701 560040442 /nfs/dbraw/zinc/04/04/42/560040442.db2.gz OODLPYNTTOEQHX-YAXSKAOUSA-N 0 0 556.656 1.893 40 0 biogenic,in-vitro KDABRN CC(C)NC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccc(S(C)(=O)=O)cc4)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253402773 572285560 /nfs/dbraw/zinc/28/55/60/572285560.db2.gz OREOKCJHSVHSOZ-USCUKXROSA-N 0 0 641.791 1.939 40 0 KDABRN O=C1NC[C@H]2O[C@@H](CC[C@@H]2O)CCOc2ccccc2C(=O)N2CCN(Cc3ccc4c(c3)OCO4)C[C@@H]12 ZINC000253403162 572285754 /nfs/dbraw/zinc/28/57/54/572285754.db2.gz PKIYATACLGRNFB-QOAPGFADSA-N 0 0 523.586 1.549 40 0 KDABRN COCC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccc(F)c(F)c4)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253403510 572285741 /nfs/dbraw/zinc/28/57/41/572285741.db2.gz QAKSRPNJGJUYOF-IUWRHVCYSA-N 0 0 586.636 1.869 40 0 KDABRN O=C(N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(Cc4ccccn4)C[C@H]3C(=O)NC[C@H]1O2)C1CCOCC1 ZINC000253403665 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/nfs/dbraw/zinc/34/38/53/1066343853.db2.gz CYQMMRNLTIBWQL-DNQXCXABSA-N 0 0 504.674 1.934 40 0 KDABRN O=C(CN(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1)CN(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000575420626 1066344261 /nfs/dbraw/zinc/34/42/61/1066344261.db2.gz CYQMMRNLTIBWQL-PSWAGMNNSA-N 0 0 504.674 1.934 40 0 KDABRN O=C(CN(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1)CN(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000575420627 1066343964 /nfs/dbraw/zinc/34/39/64/1066343964.db2.gz CYQMMRNLTIBWQL-ZEQRLZLVSA-N 0 0 504.674 1.934 40 0 KDABRN O=S(=O)(NCCN([C@@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000575420849 1066343195 /nfs/dbraw/zinc/34/31/95/1066343195.db2.gz FSDQXHXYUMPUOL-MSOLQXFVSA-N 0 0 632.374 1.339 40 0 KDABRN O=S(=O)(NCCN([C@@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000575420854 1066343137 /nfs/dbraw/zinc/34/31/37/1066343137.db2.gz FSDQXHXYUMPUOL-QZTJIDSGSA-N 0 0 632.374 1.339 40 0 KDABRN O=S(=O)(NCCN([C@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000575420855 1066343275 /nfs/dbraw/zinc/34/32/75/1066343275.db2.gz FSDQXHXYUMPUOL-ROUUACIJSA-N 0 0 632.374 1.339 40 0 KDABRN O=S(=O)(NCCN([C@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000575420856 1066343290 /nfs/dbraw/zinc/34/32/90/1066343290.db2.gz FSDQXHXYUMPUOL-ZWKOTPCHSA-N 0 0 632.374 1.339 40 0 KDABRN Cc1cc(C)c(S(=O)(=O)NCCN([C@H]2CS(=O)(=O)C[C@H]2O)S(=O)(=O)c2cc(C)c(C)cc2C)cc1C ZINC000575421194 1066343233 /nfs/dbraw/zinc/34/32/33/1066343233.db2.gz HIEUBBLMDRKDBH-FCHUYYIVSA-N 0 0 558.744 1.664 40 0 KDABRN Cc1cc(C)c(S(=O)(=O)NCCN([C@@H]2CS(=O)(=O)C[C@H]2O)S(=O)(=O)c2cc(C)c(C)cc2C)cc1C ZINC000575421205 1066343423 /nfs/dbraw/zinc/34/34/23/1066343423.db2.gz HIEUBBLMDRKDBH-FGZHOGPDSA-N 0 0 558.744 1.664 40 0 KDABRN Cc1cc(C)c(S(=O)(=O)NCCN([C@H]2CS(=O)(=O)C[C@@H]2O)S(=O)(=O)c2cc(C)c(C)cc2C)cc1C ZINC000575421206 1066343550 /nfs/dbraw/zinc/34/35/50/1066343550.db2.gz HIEUBBLMDRKDBH-VXKWHMMOSA-N 0 0 558.744 1.664 40 0 KDABRN Cc1cc(C)c(S(=O)(=O)NCCN([C@@H]2CS(=O)(=O)C[C@@H]2O)S(=O)(=O)c2cc(C)c(C)cc2C)cc1C ZINC000575421210 1066343564 /nfs/dbraw/zinc/34/35/64/1066343564.db2.gz HIEUBBLMDRKDBH-YADHBBJMSA-N 0 0 558.744 1.664 40 0 KDABRN CC(C)c1ccc(S(=O)(=O)N2[C@H]3CS(=O)(=O)C[C@@H]3N(S(=O)(=O)c3ccc(C(C)C)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000575421266 1066343480 /nfs/dbraw/zinc/34/34/80/1066343480.db2.gz OATYZJWKZSTSQS-ASDGIDEWSA-N 0 0 630.832 1.960 40 0 KDABRN CC(C)c1ccc(S(=O)(=O)N2[C@H]3CS(=O)(=O)C[C@H]3N(S(=O)(=O)c3ccc(C(C)C)cc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000575421279 1066343609 /nfs/dbraw/zinc/34/36/09/1066343609.db2.gz OATYZJWKZSTSQS-FATVKVNYSA-N 0 0 630.832 1.960 40 0 KDABRN CC(C)c1ccc(S(=O)(=O)N2[C@H]3CS(=O)(=O)C[C@H]3N(S(=O)(=O)c3ccc(C(C)C)cc3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000575421280 1066343669 /nfs/dbraw/zinc/34/36/69/1066343669.db2.gz OATYZJWKZSTSQS-POTDNYQPSA-N 0 0 630.832 1.960 40 0 KDABRN CC(C)c1ccc(S(=O)(=O)N2[C@H]3CS(=O)(=O)C[C@H]3N(S(=O)(=O)c3ccc(C(C)C)cc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000575421282 1066343461 /nfs/dbraw/zinc/34/34/61/1066343461.db2.gz OATYZJWKZSTSQS-YOXCBORPSA-N 0 0 630.832 1.960 40 0 KDABRN C[C@]1(N(CCNS(=O)(=O)c2ccc(F)cc2)S(=O)(=O)c2ccc(F)cc2)CCS(=O)(=O)C1 ZINC000575421454 1066343653 /nfs/dbraw/zinc/34/36/53/1066343653.db2.gz IMOXAFBUPBKFDS-IBGZPJMESA-N 0 0 508.590 1.511 40 0 KDABRN C[C@@]1(N(CCNS(=O)(=O)c2ccc(F)cc2)S(=O)(=O)c2ccc(F)cc2)CCS(=O)(=O)C1 ZINC000575421456 1066343517 /nfs/dbraw/zinc/34/35/17/1066343517.db2.gz IMOXAFBUPBKFDS-LJQANCHMSA-N 0 0 508.590 1.511 40 0 KDABRN O=S(=O)(c1ccc(Br)cc1)N1[C@H]2CS(=O)(=O)C[C@H]2N(S(=O)(=O)c2ccc(Br)cc2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000575421479 1066343443 /nfs/dbraw/zinc/34/34/43/1066343443.db2.gz JMKKUVQINGMCLO-JVSBHGNQSA-N 0 0 704.462 1.238 40 0 KDABRN O=S(=O)(c1ccc(Br)cc1)N1[C@H]2CS(=O)(=O)C[C@@H]2N(S(=O)(=O)c2ccc(Br)cc2)[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000575421488 1066343623 /nfs/dbraw/zinc/34/36/23/1066343623.db2.gz JMKKUVQINGMCLO-LWYYNNOASA-N 0 0 704.462 1.238 40 0 KDABRN O=S(=O)(c1ccc(Br)cc1)N1[C@H]2CS(=O)(=O)C[C@H]2N(S(=O)(=O)c2ccc(Br)cc2)[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000575421491 1066343594 /nfs/dbraw/zinc/34/35/94/1066343594.db2.gz JMKKUVQINGMCLO-WTGUMLROSA-N 0 0 704.462 1.238 40 0 KDABRN O=S(=O)(c1ccc(Br)cc1)N1[C@H]2CS(=O)(=O)C[C@H]2N(S(=O)(=O)c2ccc(Br)cc2)[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000575421492 1066343685 /nfs/dbraw/zinc/34/36/85/1066343685.db2.gz JMKKUVQINGMCLO-XLLXOSNRSA-N 0 0 704.462 1.238 40 0 KDABRN O=S(=O)(c1cc(Br)ccc1Br)N([C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 ZINC000575421590 1066342461 /nfs/dbraw/zinc/34/24/61/1066342461.db2.gz JDGUUYMFXMGLCA-RYUDHWBXSA-N 0 0 551.300 1.577 40 0 KDABRN O=S(=O)(c1cc(Br)ccc1Br)N([C@@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 ZINC000575421595 1066343835 /nfs/dbraw/zinc/34/38/35/1066343835.db2.gz JDGUUYMFXMGLCA-TXEJJXNPSA-N 0 0 551.300 1.577 40 0 KDABRN O=S(=O)(c1cc(Br)ccc1Br)N([C@@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 ZINC000575421597 1066344246 /nfs/dbraw/zinc/34/42/46/1066344246.db2.gz JDGUUYMFXMGLCA-VXGBXAGGSA-N 0 0 551.300 1.577 40 0 KDABRN O=C1NC[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(-c2ccc(N3C(=O)NC[C@H]4CS(=O)(=O)C[C@H]43)cc2)cc1 ZINC000575421600 1066344214 /nfs/dbraw/zinc/34/42/14/1066344214.db2.gz JEWKXYCENAKGCH-MTIDIVMFSA-N 0 0 530.628 1.239 40 0 KDABRN O=C1NC[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(-c2ccc(N3C(=O)NC[C@@H]4CS(=O)(=O)C[C@@H]43)cc2)cc1 ZINC000575421602 1066343877 /nfs/dbraw/zinc/34/38/77/1066343877.db2.gz JEWKXYCENAKGCH-UBBRYJJRSA-N 0 0 530.628 1.239 40 0 KDABRN O=C1NC[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(-c2ccc(N3C(=O)NC[C@@H]4CS(=O)(=O)C[C@@H]43)cc2)cc1 ZINC000575421603 1066342489 /nfs/dbraw/zinc/34/24/89/1066342489.db2.gz JEWKXYCENAKGCH-UDKICSLYSA-N 0 0 530.628 1.239 40 0 KDABRN O=C1NC[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(-c2ccc(N3C(=O)NC[C@@H]4CS(=O)(=O)C[C@H]43)cc2)cc1 ZINC000575421604 1066344090 /nfs/dbraw/zinc/34/40/90/1066344090.db2.gz JEWKXYCENAKGCH-YHBROIRLSA-N 0 0 530.628 1.239 40 0 KDABRN O=S(=O)(c1ccc(Cl)cc1)N([C@@H]1CCS(=O)(=O)C1)N([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000575422378 1066344275 /nfs/dbraw/zinc/34/42/75/1066344275.db2.gz BPPJQDCMIOJAQP-HDICACEKSA-N 0 0 617.576 1.964 40 0 KDABRN O=S(=O)(c1ccc(Cl)cc1)N([C@@H]1CCS(=O)(=O)C1)N([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000575422388 1066344231 /nfs/dbraw/zinc/34/42/31/1066344231.db2.gz BPPJQDCMIOJAQP-QZTJIDSGSA-N 0 0 617.576 1.964 40 0 KDABRN O=S(=O)(c1ccc(Cl)cc1)N([C@H]1CCS(=O)(=O)C1)N([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000575422389 1066343997 /nfs/dbraw/zinc/34/39/97/1066343997.db2.gz BPPJQDCMIOJAQP-ROUUACIJSA-N 0 0 617.576 1.964 40 0 KDABRN CCc1ccc(S(=O)(=O)NCCN([C@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(CC)cc2)cc1 ZINC000575422884 1066344747 /nfs/dbraw/zinc/34/47/47/1066344747.db2.gz XLMXXLGWKVMZEV-FQEVSTJZSA-N 0 0 514.691 1.968 40 0 KDABRN CCc1ccc(S(=O)(=O)NCCN([C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(CC)cc2)cc1 ZINC000575422887 1066344855 /nfs/dbraw/zinc/34/48/55/1066344855.db2.gz XLMXXLGWKVMZEV-HXUWFJFHSA-N 0 0 514.691 1.968 40 0 KDABRN O=S(=O)(c1ccc(Cl)cc1)N1[C@H]2CS(=O)(=O)C[C@H]2N(S(=O)(=O)c2ccc(Cl)cc2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000575422934 1066344638 /nfs/dbraw/zinc/34/46/38/1066344638.db2.gz DNNKDIYNYRDEEW-JVSBHGNQSA-N 0 0 615.560 1.020 40 0 KDABRN O=S(=O)(c1ccc(Cl)cc1)N1[C@H]2CS(=O)(=O)C[C@@H]2N(S(=O)(=O)c2ccc(Cl)cc2)[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000575422937 1066344501 /nfs/dbraw/zinc/34/45/01/1066344501.db2.gz DNNKDIYNYRDEEW-LWYYNNOASA-N 0 0 615.560 1.020 40 0 KDABRN O=S(=O)(c1ccc(Cl)cc1)N1[C@H]2CS(=O)(=O)C[C@H]2N(S(=O)(=O)c2ccc(Cl)cc2)[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000575422938 1066344800 /nfs/dbraw/zinc/34/48/00/1066344800.db2.gz DNNKDIYNYRDEEW-WTGUMLROSA-N 0 0 615.560 1.020 40 0 KDABRN O=S(=O)(c1ccc(Cl)cc1)N1[C@H]2CS(=O)(=O)C[C@H]2N(S(=O)(=O)c2ccc(Cl)cc2)[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000575422939 1066344621 /nfs/dbraw/zinc/34/46/21/1066344621.db2.gz DNNKDIYNYRDEEW-XLLXOSNRSA-N 0 0 615.560 1.020 40 0 KDABRN COc1ccc(NC(C)=O)cc1S(=O)(=O)NCCN([C@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1cc(NC(C)=O)ccc1OC ZINC000575423490 1066344456 /nfs/dbraw/zinc/34/44/56/1066344456.db2.gz FOOPVKYQXVIMDW-RUZDIDTESA-N 0 0 646.766 1.167 40 0 KDABRN COc1ccc(NC(C)=O)cc1S(=O)(=O)NCCN([C@@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1cc(NC(C)=O)ccc1OC ZINC000575423494 1066344668 /nfs/dbraw/zinc/34/46/68/1066344668.db2.gz FOOPVKYQXVIMDW-VWLOTQADSA-N 0 0 646.766 1.167 40 0 KDABRN O=S(=O)(NCCN([C@@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000575423583 1066344550 /nfs/dbraw/zinc/34/45/50/1066344550.db2.gz GOEDFBBNTFJLNM-MSOLQXFVSA-N 0 0 543.472 1.121 40 0 KDABRN O=S(=O)(NCCN([C@@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000575423591 1066344680 /nfs/dbraw/zinc/34/46/80/1066344680.db2.gz GOEDFBBNTFJLNM-QZTJIDSGSA-N 0 0 543.472 1.121 40 0 KDABRN O=S(=O)(NCCN([C@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000575423593 1066344653 /nfs/dbraw/zinc/34/46/53/1066344653.db2.gz GOEDFBBNTFJLNM-ROUUACIJSA-N 0 0 543.472 1.121 40 0 KDABRN O=S(=O)(NCCN([C@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000575423594 1066344606 /nfs/dbraw/zinc/34/46/06/1066344606.db2.gz GOEDFBBNTFJLNM-ZWKOTPCHSA-N 0 0 543.472 1.121 40 0 KDABRN CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1NS(=O)(=O)c1cc(Br)ccc1Br ZINC000575424522 1066345163 /nfs/dbraw/zinc/34/51/63/1066345163.db2.gz TVSKRCLRIQTBSZ-GHMZBOCLSA-N 0 0 520.221 1.402 40 0 KDABRN CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1NS(=O)(=O)c1cc(Br)ccc1Br ZINC000575424523 1066345367 /nfs/dbraw/zinc/34/53/67/1066345367.db2.gz TVSKRCLRIQTBSZ-MNOVXSKESA-N 0 0 520.221 1.402 40 0 KDABRN CCOC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1NS(=O)(=O)c1cc(Br)ccc1Br ZINC000575424524 1066345405 /nfs/dbraw/zinc/34/54/05/1066345405.db2.gz TVSKRCLRIQTBSZ-QWRGUYRKSA-N 0 0 520.221 1.402 40 0 KDABRN CCOC(=O)N[C@H]1CS(=O)(=O)C[C@H]1NS(=O)(=O)c1cc(Br)ccc1Br ZINC000575424525 1066345122 /nfs/dbraw/zinc/34/51/22/1066345122.db2.gz TVSKRCLRIQTBSZ-WDEREUQCSA-N 0 0 520.221 1.402 40 0 KDABRN Cc1cc(C)c(S(=O)(=O)N2[C@H]3CS(=O)(=O)C[C@@H]3N(S(=O)(=O)c3cc(C)c(C)cc3C)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C ZINC000575424691 1066345236 /nfs/dbraw/zinc/34/52/36/1066345236.db2.gz VLMUEQPUKCAXET-NEWJYFPISA-N 0 0 630.832 1.564 40 0 KDABRN Cc1ccc(S(=O)(=O)N([C@@H]2CCS(=O)(=O)C2)N([C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(C)cc2C)c(C)c1 ZINC000575424770 1066345196 /nfs/dbraw/zinc/34/51/96/1066345196.db2.gz MQARTLCGKZEZDI-FGZHOGPDSA-N 0 0 604.794 1.891 40 0 KDABRN Cc1ccc(S(=O)(=O)N([C@@H]2CCS(=O)(=O)C2)N([C@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(C)cc2C)c(C)c1 ZINC000575424771 1066345327 /nfs/dbraw/zinc/34/53/27/1066345327.db2.gz MQARTLCGKZEZDI-SZPZYZBQSA-N 0 0 604.794 1.891 40 0 KDABRN Cc1ccc(S(=O)(=O)N([C@H]2CCS(=O)(=O)C2)N([C@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(C)cc2C)c(C)c1 ZINC000575424772 1066345220 /nfs/dbraw/zinc/34/52/20/1066345220.db2.gz MQARTLCGKZEZDI-VXKWHMMOSA-N 0 0 604.794 1.891 40 0 KDABRN Cc1cc(C)c(S(=O)(=O)N2[C@H]3CS(=O)(=O)C[C@H]3N(S(=O)(=O)c3cc(C)c(C)cc3C)[C@H]3CS(=O)(=O)C[C@H]32)cc1C ZINC000575424870 1066345290 /nfs/dbraw/zinc/34/52/90/1066345290.db2.gz VLMUEQPUKCAXET-NVPYSNMXSA-N 0 0 630.832 1.564 40 0 KDABRN Cc1cc(C)c(S(=O)(=O)N2[C@H]3CS(=O)(=O)C[C@H]3N(S(=O)(=O)c3cc(C)c(C)cc3C)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C ZINC000575424871 1066345045 /nfs/dbraw/zinc/34/50/45/1066345045.db2.gz VLMUEQPUKCAXET-SWIJEOLNSA-N 0 0 630.832 1.564 40 0 KDABRN Cc1cc(C)c(S(=O)(=O)N2[C@H]3CS(=O)(=O)C[C@H]3N(S(=O)(=O)c3cc(C)c(C)cc3C)[C@@H]3CS(=O)(=O)C[C@H]32)cc1C ZINC000575424874 1066345347 /nfs/dbraw/zinc/34/53/47/1066345347.db2.gz VLMUEQPUKCAXET-YCAMKHIRSA-N 0 0 630.832 1.564 40 0 KDABRN COc1ccc(S(=O)(=O)Nc2ccc(N([C@H]3CS(=O)(=O)C[C@H]3O)S(=O)(=O)c3ccc(OC)cc3OC)cc2)c(OC)c1 ZINC000575424988 1066345072 /nfs/dbraw/zinc/34/50/72/1066345072.db2.gz DEZOFRHEYUFNSD-FCHUYYIVSA-N 0 0 642.730 1.875 40 0 KDABRN COc1ccc(S(=O)(=O)Nc2ccc(N([C@@H]3CS(=O)(=O)C[C@H]3O)S(=O)(=O)c3ccc(OC)cc3OC)cc2)c(OC)c1 ZINC000575424990 1066345971 /nfs/dbraw/zinc/34/59/71/1066345971.db2.gz DEZOFRHEYUFNSD-FGZHOGPDSA-N 0 0 642.730 1.875 40 0 KDABRN COc1ccc(S(=O)(=O)Nc2ccc(N([C@H]3CS(=O)(=O)C[C@@H]3O)S(=O)(=O)c3ccc(OC)cc3OC)cc2)c(OC)c1 ZINC000575424991 1066345766 /nfs/dbraw/zinc/34/57/66/1066345766.db2.gz DEZOFRHEYUFNSD-VXKWHMMOSA-N 0 0 642.730 1.875 40 0 KDABRN COc1ccc(S(=O)(=O)Nc2ccc(N([C@@H]3CS(=O)(=O)C[C@@H]3O)S(=O)(=O)c3ccc(OC)cc3OC)cc2)c(OC)c1 ZINC000575424992 1066345673 /nfs/dbraw/zinc/34/56/73/1066345673.db2.gz DEZOFRHEYUFNSD-YADHBBJMSA-N 0 0 642.730 1.875 40 0 KDABRN Cc1ccc(Cl)cc1S(=O)(=O)N1[C@H]2CS(=O)(=O)C[C@H]2N(S(=O)(=O)c2cc(Cl)ccc2C)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000575424993 1066345852 /nfs/dbraw/zinc/34/58/52/1066345852.db2.gz DFTZJXQYMDPTHN-JVSBHGNQSA-N 0 0 643.614 1.637 40 0 KDABRN Cc1ccc(Cl)cc1S(=O)(=O)N1[C@H]2CS(=O)(=O)C[C@@H]2N(S(=O)(=O)c2cc(Cl)ccc2C)[C@@H]2CS(=O)(=O)C[C@@H]21 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Cc1ccc(S(=O)(=O)NCCN([C@@H]2CS(=O)(=O)C[C@@H]2O)S(=O)(=O)c2ccc(C)cc2C)c(C)c1 ZINC000575425233 1066345057 /nfs/dbraw/zinc/34/50/57/1066345057.db2.gz ROPRTGGPFKWAIE-UXHICEINSA-N 0 0 530.690 1.047 40 0 KDABRN Cc1ccc(S(=O)(=O)NCCN([C@H]2CS(=O)(=O)C[C@H]2O)S(=O)(=O)c2ccc(C)cc2C)c(C)c1 ZINC000575425234 1066345024 /nfs/dbraw/zinc/34/50/24/1066345024.db2.gz ROPRTGGPFKWAIE-VQTJNVASSA-N 0 0 530.690 1.047 40 0 KDABRN Cc1ccc(S(=O)(=O)NCCN([C@@H]2CS(=O)(=O)C[C@H]2O)S(=O)(=O)c2ccc(C)cc2C)c(C)c1 ZINC000575425235 1066345272 /nfs/dbraw/zinc/34/52/72/1066345272.db2.gz ROPRTGGPFKWAIE-WOJBJXKFSA-N 0 0 530.690 1.047 40 0 KDABRN O=S(=O)(c1cc(Br)ccc1Br)N(N[C@@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 ZINC000575425374 1066345959 /nfs/dbraw/zinc/34/59/59/1066345959.db2.gz YQTMFZOYXQAMSW-NEPJUHHUSA-N 0 0 566.315 1.081 40 0 KDABRN O=S(=O)(c1cc(Br)ccc1Br)N(N[C@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 ZINC000575425386 1066345719 /nfs/dbraw/zinc/34/57/19/1066345719.db2.gz YQTMFZOYXQAMSW-NWDGAFQWSA-N 0 0 566.315 1.081 40 0 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ZINC001534613177 1066424874 /nfs/dbraw/zinc/42/48/74/1066424874.db2.gz QFFQYBHCEMEPNN-FJIJXJHWSA-N 0 0 515.611 1.443 40 0 KDABRN Cn1cc(-c2ccc3c(c2)O[C@H]2CN(CCC(F)(F)F)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)cn1 ZINC001534613208 1066424271 /nfs/dbraw/zinc/42/42/71/1066424271.db2.gz QKARVVYWZLMDRE-SCTDSRPQSA-N 0 0 503.547 1.056 40 0 KDABRN COc1cccc(CN2C[C@@H]3[C@H](C2)Oc2cc(-c4cnn(C)c4)ccc2S(=O)(=O)NC[C@H](O)CN3C)c1 ZINC001534613272 1066424381 /nfs/dbraw/zinc/42/43/81/1066424381.db2.gz RDYNXWILBQNIPK-PWWKTKHKSA-N 0 0 527.647 1.312 40 0 KDABRN CC(=O)N1CCC(c2ccc3c(c2)O[C@H]2CN(C(=O)Nc4ccccc4)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)CC1 ZINC001534613388 1066424485 /nfs/dbraw/zinc/42/44/85/1066424485.db2.gz TWOYENSYNTUMNI-GSLIJJQTSA-N 0 0 571.700 1.661 40 0 KDABRN COc1cccc(-c2ccc3c(c2)O[C@H]2CN(C(=O)NC(C)C)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)c1 ZINC001534613403 1066424346 /nfs/dbraw/zinc/42/43/46/1066424346.db2.gz TZFOQJSVNBUOKR-WPYKKVEZSA-N 0 0 518.636 1.496 40 0 KDABRN CN1C[C@@H](O)CNS(=O)(=O)c2ccc(C3CCOCC3)cc2O[C@H]2CN(Cc3ccccn3)C[C@H]21 ZINC001534613407 1066424708 /nfs/dbraw/zinc/42/47/08/1066424708.db2.gz TZFPHBONHYVJGO-ZDXQCDESSA-N 0 0 502.637 1.192 40 0 KDABRN COc1cccc(-c2ccc3c(c2)O[C@H]2CN(CC4=CCCOC4)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)c1 ZINC001534613457 1066424979 /nfs/dbraw/zinc/42/49/79/1066424979.db2.gz UJKHOQDGIRRUHU-FBILRYNDSA-N 0 0 529.659 1.725 40 0 KDABRN CN1C[C@@H](O)CNS(=O)(=O)c2ccc(-c3cccnc3)cc2O[C@H]2CN(CCC(F)(F)F)C[C@H]21 ZINC001534613475 1066424831 /nfs/dbraw/zinc/42/48/31/1066424831.db2.gz UMSHMBNAGQONTG-NSHGMRRFSA-N 0 0 500.543 1.717 40 0 KDABRN COc1cccc(-c2ccc3c(c2)O[C@H]2CN(Cc4nccn4C)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)c1 ZINC001534613482 1066424792 /nfs/dbraw/zinc/42/47/92/1066424792.db2.gz USNHUNJFKVQKKH-FJIJXJHWSA-N 0 0 527.647 1.312 40 0 KDABRN CC(=O)N1CCC(c2ccc3c(c2)O[C@H]2CN(Cc4ccc(C)cc4)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)CC1 ZINC001534613785 1066425034 /nfs/dbraw/zinc/42/50/34/1066425034.db2.gz YDOWQMAXYJCGEN-REUBFRLUSA-N 0 0 556.729 1.937 40 0 KDABRN COc1cccc(-c2ccc3c(c2)O[C@H]2CN(Cc4cncnc4)C[C@H]2N(C)C[C@@H](O)CNS3(=O)=O)c1 ZINC001534613788 1066425478 /nfs/dbraw/zinc/42/54/78/1066425478.db2.gz YFSCODFDXQZRKH-PWWKTKHKSA-N 0 0 525.631 1.369 40 0 KDABRN CCCNC(=O)N1C[C@@H]2[C@H](C1)Oc1cc(-c3cccc(OC)c3)ccc1S(=O)(=O)NC[C@H](O)CN2C ZINC001534613853 1066425522 /nfs/dbraw/zinc/42/55/22/1066425522.db2.gz ZIGIIJMLPVWJKB-WPYKKVEZSA-N 0 0 518.636 1.498 40 0 KDABRN Cc1cc(=O)c(O)c(C2(CC(=O)NCCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)CCOCC2)o1 ZINC001547139001 1066426593 /nfs/dbraw/zinc/42/65/93/1066426593.db2.gz YIBYUMDLSWQFBQ-MOPGFXCFSA-N 0 0 511.575 1.406 40 0 KDABRN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)c2cc3c(=O)n(CC(C)=O)c(=O)n(C)c3nc2C[C@H]1C ZINC001547139561 1066426435 /nfs/dbraw/zinc/42/64/35/1066426435.db2.gz SZZGFMSMCHERJR-JUTIIYIPSA-N 0 0 527.917 1.744 40 0 KDABRN COc1cc2nc(C)n(CCNC(=O)CC3(c4oc(C)cc(=O)c4O)CCOCC3)c(=O)c2cc1OC ZINC001547139599 1066426651 /nfs/dbraw/zinc/42/66/51/1066426651.db2.gz VGBMAGCCDVXNAJ-UHFFFAOYSA-N 0 0 513.547 1.944 40 0 KDABRN COc1cc(OC)c(Cl)c2c1C(=O)[C@]1(O2)C(=O)c2cc3c(=O)n(CC4=CCS(=O)(=O)C4)c(=O)n(C)c3nc2C[C@@H]1C ZINC001547211050 1066426540 /nfs/dbraw/zinc/42/65/40/1066426540.db2.gz LQLYYUGVKWNEAS-BIXPNRAVSA-N 0 0 602.021 1.510 40 0 KDABRN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)c2cc3c(=O)n(CC4=CCS(=O)(=O)C4)c(=O)n(C)c3nc2C[C@@H]1C ZINC001547211055 1066426610 /nfs/dbraw/zinc/42/66/10/1066426610.db2.gz LQLYYUGVKWNEAS-JWNZJDHWSA-N 0 0 602.021 1.510 40 0 KDABRN COc1cc(OC)c(Cl)c2c1C(=O)[C@]1(O2)C(=O)c2cc3c(=O)n(CC4=CCS(=O)(=O)C4)c(=O)n(C)c3nc2C[C@H]1C ZINC001547211058 1066426561 /nfs/dbraw/zinc/42/65/61/1066426561.db2.gz LQLYYUGVKWNEAS-KHXSAUHESA-N 0 0 602.021 1.510 40 0 KDABRN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)c2cc3c(=O)n(CC4=CCS(=O)(=O)C4)c(=O)n(C)c3nc2C[C@H]1C ZINC001547211060 1066426573 /nfs/dbraw/zinc/42/65/73/1066426573.db2.gz LQLYYUGVKWNEAS-MUDIAHQHSA-N 0 0 602.021 1.510 40 0 KDABRN COc1ncccc1CN1CCC2(CC1)CCOc1ccccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548888921 1066427176 /nfs/dbraw/zinc/42/71/76/1066427176.db2.gz CVMOMYMPYJSKTQ-UXHICEINSA-N 0 0 516.620 1.148 40 0 KDABRN Cn1cc(-c2ccc3c(c2)OCCC2(CCN(Cc4ccncc4F)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2S3(=O)=O)cn1 ZINC001548888923 1066427350 /nfs/dbraw/zinc/42/73/50/1066427350.db2.gz CWUMRZIFNHFKQV-VWNXMTODSA-N 0 0 584.674 1.679 40 0 KDABRN O=C(NCc1ccccc1)N1CCC2(CC1)CCOc1ccccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548888932 1066427223 /nfs/dbraw/zinc/42/72/23/1066427223.db2.gz CXSWKRGCKGPISX-RTWAWAEBSA-N 0 0 528.631 1.454 40 0 KDABRN O=C1NC2(CCN(Cc3ccc(F)c(F)c3)CC2)CCOc2cc(N3CCOCC3)ccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548888996 1066427363 /nfs/dbraw/zinc/42/73/63/1066427363.db2.gz DRSXUIKWVDHTJA-RDGATRHJSA-N 0 0 606.692 1.859 40 0 KDABRN O=C(Nc1cccc(F)c1)N1CCC2(CC1)CCOc1cc(N3CCOCC3)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548889000 1066427255 /nfs/dbraw/zinc/42/72/55/1066427255.db2.gz DSFXDSADPAAREZ-RPWUZVMVSA-N 0 0 617.700 1.752 40 0 KDABRN Cn1ncnc1-c1ccc2c(c1)OCCC1(CCN(C(=O)Nc3cccc(F)c3)CC1)NC(=O)[C@@H]1C[C@@H](O)CN1S2(=O)=O ZINC001548889012 1066427337 /nfs/dbraw/zinc/42/73/37/1066427337.db2.gz DTYPZTLXODNYDZ-YADHBBJMSA-N 0 0 613.672 1.711 40 0 KDABRN O=C(Nc1cccnc1)N1CCC2(CC1)CCOc1ccccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548889040 1066428012 /nfs/dbraw/zinc/42/80/12/1066428012.db2.gz FEEWUSDJBJWTOL-MOPGFXCFSA-N 0 0 515.592 1.171 40 0 KDABRN CCCNC(=O)N1CCC2(CC1)CCOc1cc(C3CCOCC3)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548889055 1066427825 /nfs/dbraw/zinc/42/78/25/1066427825.db2.gz FMGYXNDZFNYCDF-YADHBBJMSA-N 0 0 564.705 1.557 40 0 KDABRN CC(C)NC(=O)N1CCC2(CC1)CCOc1cc(C(C)C)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548889065 1066428095 /nfs/dbraw/zinc/42/80/95/1066428095.db2.gz FVYZCGGKSICIDU-UXHICEINSA-N 0 0 522.668 1.785 40 0 KDABRN CC(C)c1ccc2c(c1)OCCC1(CCN(Cc3csnn3)CC1)NC(=O)[C@@H]1C[C@@H](O)CN1S2(=O)=O ZINC001548889066 1066428059 /nfs/dbraw/zinc/42/80/59/1066428059.db2.gz FXYXWHSIXHQNHS-UXHICEINSA-N 0 0 535.692 1.719 40 0 KDABRN Cn1cc(-c2ccc3c(c2)OCCC2(CCN(Cc4nccs4)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2S3(=O)=O)cn1 ZINC001548889068 1066428086 /nfs/dbraw/zinc/42/80/86/1066428086.db2.gz FZHRWCQEZJYIMD-RTWAWAEBSA-N 0 0 572.713 1.601 40 0 KDABRN CCCNC(=O)N1CCC2(CC1)CCOc1cc(-c3cccnc3)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548889071 1066428081 /nfs/dbraw/zinc/42/80/81/1066428081.db2.gz GDSNBBJMBGNIRB-YADHBBJMSA-N 0 0 557.673 1.725 40 0 KDABRN O=C1NC2(CCN(Cc3csnn3)CC2)CCOc2cc(C3CCOCC3)ccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548889083 1066427854 /nfs/dbraw/zinc/42/78/54/1066427854.db2.gz GFKPUNUFQMXTEA-YADHBBJMSA-N 0 0 577.729 1.490 40 0 KDABRN O=C1NC2(CCN(Cc3ccncc3F)CC2)CCOc2cc(N3CCOCC3)ccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548889326 1066427864 /nfs/dbraw/zinc/42/78/64/1066427864.db2.gz GKWMAJQHAZAJLK-VWNXMTODSA-N 0 0 589.690 1.115 40 0 KDABRN COc1cccc(NC(=O)N2CCC3(CC2)CCOc2cc(-c4ncnn4C)ccc2S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)N3)c1 ZINC001548889464 1066428048 /nfs/dbraw/zinc/42/80/48/1066428048.db2.gz HADWQHKPBXWXQX-GGAORHGYSA-N 0 0 625.708 1.580 40 0 KDABRN Cn1ncnc1-c1ccc2c(c1)OCCC1(CCN(Cc3ccncc3F)CC1)NC(=O)[C@@H]1C[C@@H](O)CN1S2(=O)=O ZINC001548889606 1066427933 /nfs/dbraw/zinc/42/79/33/1066427933.db2.gz ICZZZLKNYNPAHT-IRLDBZIGSA-N 0 0 585.662 1.074 40 0 KDABRN O=C(Nc1ccccc1)N1CCC2(CC1)CCOc1cc(N3CCOCC3)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548889608 1066427912 /nfs/dbraw/zinc/42/79/12/1066427912.db2.gz IFMYOJXIEDCKBI-RPWUZVMVSA-N 0 0 599.710 1.613 40 0 KDABRN O=C1NC2(CCN(Cc3cncnc3)CC2)CCOc2cc(-c3cccnc3)ccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548889609 1066428728 /nfs/dbraw/zinc/42/87/28/1066428728.db2.gz IGRFRIZUTMSTRC-RPWUZVMVSA-N 0 0 564.668 1.596 40 0 KDABRN O=C1NC2(CCN(Cc3nccs3)CC2)CCOc2cc(N3CCOCC3)ccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548889611 1066428842 /nfs/dbraw/zinc/42/88/42/1066428842.db2.gz IHQQWKZSWWUAAG-RTWAWAEBSA-N 0 0 577.729 1.037 40 0 KDABRN Cn1ncnc1-c1ccc2c(c1)OCCC1(CCN(Cc3ccncc3Cl)CC1)NC(=O)[C@@H]1C[C@@H](O)CN1S2(=O)=O ZINC001548889612 1066428768 /nfs/dbraw/zinc/42/87/68/1066428768.db2.gz IJHVBCFMTKWERB-IRLDBZIGSA-N 0 0 602.117 1.588 40 0 KDABRN CCCNC(=O)N1CCC2(CC1)CCOc1cc(C(C)C)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548889618 1066428760 /nfs/dbraw/zinc/42/87/60/1066428760.db2.gz JAOWMVRCRPOMAB-UXHICEINSA-N 0 0 522.668 1.787 40 0 KDABRN Cn1cc(-c2ccc3c(c2)OCCC2(CCN(C(=O)NCc4ccccc4)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2S3(=O)=O)cn1 ZINC001548889631 1066428747 /nfs/dbraw/zinc/42/87/47/1066428747.db2.gz JPUYBPBNIFLWMM-RPBOFIJWSA-N 0 0 608.721 1.854 40 0 KDABRN COc1cccc(NC(=O)N2CCC3(CC2)CCOc2cc(N4CCOCC4)ccc2S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)N3)c1 ZINC001548889661 1066428879 /nfs/dbraw/zinc/42/88/79/1066428879.db2.gz JWNLWMKSZRLEIE-NOZRDPDXSA-N 0 0 629.736 1.621 40 0 KDABRN O=C1NC2(CCN(Cc3ccncc3Cl)CC2)CCOc2ccccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548889694 1066428644 /nfs/dbraw/zinc/42/86/44/1066428644.db2.gz JYVPELRCSVYBGS-QUCCMNQESA-N 0 0 521.039 1.792 40 0 KDABRN O=C1NC2(CCN(Cc3ccncc3Cl)CC2)CCOc2cc(N3CCOCC3)ccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548889792 1066428818 /nfs/dbraw/zinc/42/88/18/1066428818.db2.gz KHBBKGZWBYIQAF-VWNXMTODSA-N 0 0 606.145 1.629 40 0 KDABRN CC(C)NC(=O)N1CCC2(CC1)CCOc1cc(C3CCOCC3)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548889813 1066428835 /nfs/dbraw/zinc/42/88/35/1066428835.db2.gz KKRZGBJQNKERFQ-YADHBBJMSA-N 0 0 564.705 1.556 40 0 KDABRN O=C(Nc1cccc(F)c1)N1CCC2(CC1)CCOc1ccccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548889825 1066428806 /nfs/dbraw/zinc/42/88/06/1066428806.db2.gz KWHYKWLHVQPQIJ-UXHICEINSA-N 0 0 532.594 1.915 40 0 KDABRN COc1cccc(NC(=O)N2CCC3(CC2)CCOc2ccccc2S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)N3)c1 ZINC001548889902 1066428658 /nfs/dbraw/zinc/42/86/58/1066428658.db2.gz LSAUIBLKABVEOI-CTNGQTDRSA-N 0 0 544.630 1.785 40 0 KDABRN O=C1NC2(CCN(Cc3ccncc3F)CC2)CCOc2ccccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548889924 1066428666 /nfs/dbraw/zinc/42/86/66/1066428666.db2.gz MGIHLCOAFQETPJ-QUCCMNQESA-N 0 0 504.584 1.278 40 0 KDABRN Cn1ncnc1-c1ccc2c(c1)OCCC1(CCN(C(=O)NCc3ccccc3)CC1)NC(=O)[C@@H]1C[C@@H](O)CN1S2(=O)=O ZINC001548890482 1066429558 /nfs/dbraw/zinc/42/95/58/1066429558.db2.gz QEDUFOQZNYHOEI-PKTZIBPZSA-N 0 0 609.709 1.249 40 0 KDABRN O=C(NC1CCCCC1)N1CCC2(CC1)CCOc1cc(N3CCOCC3)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548890507 1066429677 /nfs/dbraw/zinc/42/96/77/1066429677.db2.gz QZGBGMRIIGKDLX-RPWUZVMVSA-N 0 0 605.758 1.423 40 0 KDABRN CC(C)NC(=O)N1CCC2(CC1)CCOc1cc(-c3cnn(C)c3)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548890523 1066429572 /nfs/dbraw/zinc/42/95/72/1066429572.db2.gz RPBISTXZUIBYGK-RTWAWAEBSA-N 0 0 560.677 1.062 40 0 KDABRN O=C(NCc1ccccc1)N1CCC2(CC1)CCOc1cc(N3CCOCC3)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548890551 1066429645 /nfs/dbraw/zinc/42/96/45/1066429645.db2.gz SSRDGESAMKOFDW-RPBOFIJWSA-N 0 0 613.737 1.290 40 0 KDABRN 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/nfs/dbraw/zinc/42/97/12/1066429712.db2.gz VWYGAAHASTYARD-YADHBBJMSA-N 0 0 595.682 1.571 40 0 KDABRN CC(C)NC(=O)N1CCC2(CC1)CCOc1cc(-c3cccnc3)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548891083 1066429453 /nfs/dbraw/zinc/42/94/53/1066429453.db2.gz WBFZLNLBWWVYCU-YADHBBJMSA-N 0 0 557.673 1.724 40 0 KDABRN O=C(Nc1ccc(F)cc1F)N1CCC2(CC1)CCOc1cc(N3CCOCC3)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548891115 1066430101 /nfs/dbraw/zinc/43/01/01/1066430101.db2.gz WZPMEAFFKVJBGZ-QPPBQGQZSA-N 0 0 635.690 1.891 40 0 KDABRN O=C(NC1CCCCC1)N1CCC2(CC1)CCOc1ccccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548891118 1066430141 /nfs/dbraw/zinc/43/01/41/1066430141.db2.gz XHDIYVTUXBDIFS-UXHICEINSA-N 0 0 520.652 1.586 40 0 KDABRN Cn1ncnc1-c1ccc2c(c1)OCCC1(CCN(C(=O)NC3CCCCC3)CC1)NC(=O)[C@@H]1C[C@@H](O)CN1S2(=O)=O ZINC001548891181 1066430129 /nfs/dbraw/zinc/43/01/29/1066430129.db2.gz YJJLBHCANCEADP-YADHBBJMSA-N 0 0 601.730 1.382 40 0 KDABRN O=C1NC2(CCN(Cc3csnn3)CC2)CCOc2cc(-c3cccnc3)ccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548891216 1066430119 /nfs/dbraw/zinc/43/01/19/1066430119.db2.gz YQSFZNJTFOQCQW-YADHBBJMSA-N 0 0 570.697 1.658 40 0 KDABRN O=C(Nc1ccccc1)N1CCC2(CC1)CCOc1ccccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548891277 1066430187 /nfs/dbraw/zinc/43/01/87/1066430187.db2.gz ZFUFLCOUBZYEIA-UXHICEINSA-N 0 0 514.604 1.776 40 0 KDABRN COc1cc(C)c2c(=O)cc(C[C@@H](C)O)oc2c1[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1OC(=O)/C=C/c1ccc(O)cc1 ZINC001549184270 1066430909 /nfs/dbraw/zinc/43/09/09/1066430909.db2.gz OUGNWRCWQLUXHX-JAGFJADHSA-N 0 0 556.564 1.518 40 0 KDABRN CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@H]5C(=O)C[C@H]6[C@@H](C)O[C@@](O)(C(=O)[C@H]43)[C@]65C)[C@@H]2O)O[C@H](C)[C@H]1O ZINC001549184473 1066430948 /nfs/dbraw/zinc/43/09/48/1066430948.db2.gz WLWHYPVJXFHEAG-JHHLPUSCSA-N 0 0 520.619 1.507 40 0 KDABRN CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@H]5C(=O)C[C@H]6[C@@H](C)O[C@@](O)(C(=O)[C@H]43)[C@]65C)[C@@H]2O)O[C@@H](C)[C@H]1O ZINC001549184479 1066430940 /nfs/dbraw/zinc/43/09/40/1066430940.db2.gz WLWHYPVJXFHEAG-OIJBSSDOSA-N 0 0 520.619 1.507 40 0 KDABRN CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@H]5C(=O)C[C@H]6[C@@H](C)O[C@@](O)(C(=O)[C@H]43)[C@]65C)[C@@H]2O)O[C@H](C)[C@@H]1O ZINC001549184482 1066430837 /nfs/dbraw/zinc/43/08/37/1066430837.db2.gz WLWHYPVJXFHEAG-OMVLQQAYSA-N 0 0 520.619 1.507 40 0 KDABRN CO[C@H]1C[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@H]5C(=O)C[C@H]6[C@@H](C)O[C@@](O)(C(=O)[C@H]43)[C@]65C)[C@@H]2O)O[C@@H](C)[C@@H]1O ZINC001549184486 1066430863 /nfs/dbraw/zinc/43/08/63/1066430863.db2.gz WLWHYPVJXFHEAG-YBBMHYMASA-N 0 0 520.619 1.507 40 0 KDABRN COc1cc(C)c2c(=O)cc(C[C@@H](C)O)oc2c1[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1OC(=O)/C=C/c1ccccc1 ZINC001549184522 1066430955 /nfs/dbraw/zinc/43/09/55/1066430955.db2.gz YDJIHVUNYBLYLF-MACMJBFXSA-N 0 0 540.565 1.813 40 0 KDABRN COC(=O)c1ccc(C=c2sc3n(c2=O)[C@@H](c2ccc(C(=O)OC)cc2)C(C(=O)OC)=C(C)N=3)cc1 ZINC001559593902 1066430874 /nfs/dbraw/zinc/43/08/74/1066430874.db2.gz RPYOQSQAINUUEA-NRFANRHFSA-N 0 0 506.536 1.981 40 0 KDABRN COC(=O)c1ccc(C=c2sc3n(c2=O)[C@H](c2ccc(C(=O)OC)cc2)C(C(=O)OC)=C(C)N=3)cc1 ZINC001559593903 1066430970 /nfs/dbraw/zinc/43/09/70/1066430970.db2.gz RPYOQSQAINUUEA-OAQYLSRUSA-N 0 0 506.536 1.981 40 0 KDABRN CN(C)C(=O)[C@H]1CCC(NC(=O)C(=O)Nc2ccc(Cl)cn2)=C(NC(=O)c2nc3c(s2)CN(C)CC3)C1 ZINC001560410680 1066431568 /nfs/dbraw/zinc/43/15/68/1066431568.db2.gz FJFNUPSRKJURKH-ZDUSSCGKSA-N 0 0 546.053 1.764 40 0 KDABRN CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](O)C[C@@](O)(C(OC(=O)c4ccccc4)[C@H]21)C3(C)C ZINC001560411672 1066431465 /nfs/dbraw/zinc/43/14/65/1066431465.db2.gz NOVUMBJJYVIVIT-WILTZHQSSA-N 0 0 543.589 1.245 40 0 KDABRN CNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(Cl)nc3NCc2cccc(I)c2)C(O)[C@@H]1O ZINC001560411688 1066431557 /nfs/dbraw/zinc/43/15/57/1066431557.db2.gz SWYBEMXFCLYZNW-PLQHRBFRSA-N 0 0 543.729 1.605 40 0 KDABRN CNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(Cl)nc3N(C)c2cccc(I)c2)[C@H](O)[C@@H]1O ZINC001570003516 1066432883 /nfs/dbraw/zinc/43/28/83/1066432883.db2.gz HZASUSQFONTRAT-PFHKOEEOSA-N 0 0 544.737 1.217 40 0 KDABRN CC(=O)O[C@]12CO[C@@H]1C[C@H](O)[C@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](O)C[C@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]21)C3(C)C ZINC001570007908 1066432971 /nfs/dbraw/zinc/43/29/71/1066432971.db2.gz YWLXLRUDGLRYDR-BFNYPRFGSA-N 0 0 544.597 1.082 40 0 KDABRN