smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000000631539 193859855 /nfs/dbraw/zinc/85/98/55/193859855.db2.gz OXUDQCZVXPPOBQ-DKOMQPSQSA-N 0 0 538.578 2.359 10 0 KEAERN COc1ccc(-n2nc(C(=O)NCC(=O)NC[C@H]3COc4ccccc4O3)c3ccccc3c2=O)cc1 ZINC000003660375 552405760 /nfs/dbraw/zinc/40/57/60/552405760.db2.gz PLPZDQDIUYJYPB-IBGZPJMESA-N 0 0 500.511 2.080 10 0 KEAERN COc1ccc(-n2nc(C(=O)NCC(=O)NC[C@@H]3COc4ccccc4O3)c3ccccc3c2=O)cc1 ZINC000003660376 552405791 /nfs/dbraw/zinc/40/57/91/552405791.db2.gz PLPZDQDIUYJYPB-LJQANCHMSA-N 0 0 500.511 2.080 10 0 KEAERN COc1ccccc1N1CCN(NS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)CC1 ZINC000003662171 552407496 /nfs/dbraw/zinc/40/74/96/552407496.db2.gz VDOWQWVTMRDQQN-UHFFFAOYSA-N 0 0 509.426 2.382 10 0 KEAERN COCC(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)NCc1cccnc1 ZINC000003841619 291744011 /nfs/dbraw/zinc/74/40/11/291744011.db2.gz PPEGEISGFOYKRN-LDWUQXNOSA-N 0 0 502.637 2.245 10 0 biogenic KEAERN CSC[C@H](NC(=O)COc1cccc2cnccc21)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C ZINC000003915521 561684780 /nfs/dbraw/zinc/68/47/80/561684780.db2.gz NJBBLOIWMSYVCQ-VZTVMPNDSA-N 0 0 667.854 2.366 10 0 in-vitro KEAERN CC(C)C[C@H](NC(=O)c1ccc(N2CCC([NH2+]C[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1)C(=O)[O-] ZINC000003934238 561688228 /nfs/dbraw/zinc/68/82/28/561688228.db2.gz UCLMKQWLGHPTKX-ZCYQVOJMSA-N 0 0 562.689 2.285 10 0 KEAERN CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CC(=O)N(C)CCOCOCCOC)Cc2ccccc2)OC1=O ZINC000003935276 561688338 /nfs/dbraw/zinc/68/83/38/561688338.db2.gz JZRFAIHFMIECQR-AJISXOSTSA-N 0 0 742.915 2.438 10 0 KEAERN Cc1nnc2nc(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)n(-c3ccc(C)c(C)c3)c(N)c1-2 ZINC000003970642 552424172 /nfs/dbraw/zinc/42/41/72/552424172.db2.gz XUODYIUKGXZTED-UHFFFAOYSA-N 0 0 525.660 2.252 10 0 KEAERN CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(CO)C(=O)C[C@]12C ZINC000004097796 290680791 /nfs/dbraw/zinc/68/07/91/290680791.db2.gz IHTCCHVMPGDDSL-IVNGUWCNSA-N 0 0 574.711 2.472 10 0 biogenic,in-vitro KEAERN CC(C)(O)[C@@H](O)CC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ZINC000004097801 561693810 /nfs/dbraw/zinc/69/38/10/561693810.db2.gz ABNDMUIXCBUBLO-JIRYMGTKSA-N 0 0 534.690 2.123 10 0 in-vitro KEAERN CC(C)(O)[C@H](O)CC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ZINC000004097802 561693782 /nfs/dbraw/zinc/69/37/82/561693782.db2.gz ABNDMUIXCBUBLO-SBGJHBCUSA-N 0 0 534.690 2.123 10 0 in-vitro KEAERN CCC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@@]3(O)C4=CC(=O)[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC(=O)[C@]23C)C1 ZINC000004097811 561693742 /nfs/dbraw/zinc/69/37/42/561693742.db2.gz LLPOMLNTBDOEOC-LYUHEGIFSA-N 0 0 516.631 2.163 10 0 in-vitro KEAERN C/C=C(/C)C(=O)O[C@@H]1C[C@H]2C(=C1C)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)[C@@H](C)CC)C[C@]2(C)OC(C)=O ZINC000004098196 561693883 /nfs/dbraw/zinc/69/38/83/561693883.db2.gz FIAZIVNRHQWTPY-QAAPNFDWSA-N 0 0 522.591 2.292 10 0 in-vitro KEAERN NC(=O)CCNC(=O)C1=C[C@@H](NC(=O)Nc2ccccc2Br)[C@@H](O)[C@H](OC(=O)Nc2ccccc2)C1 ZINC000004200837 291748306 /nfs/dbraw/zinc/74/83/06/291748306.db2.gz YKLKXRHEBHCNLG-SFHLNBCPSA-N 0 0 560.405 2.239 10 0 KEAERN NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1C(=O)c1cccs1 ZINC000004277862 552455876 /nfs/dbraw/zinc/45/58/76/552455876.db2.gz XRRVXCZCKUNOJE-SFTDATJTSA-N 0 0 532.688 2.204 10 0 biogenic KEAERN NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CN(C(=O)c2cccc(F)c2)CCN1S(=O)(=O)c1ccccc1 ZINC000004277985 291748310 /nfs/dbraw/zinc/74/83/10/291748310.db2.gz IPOLJBZXRLUKMB-CLJLJLNGSA-N 0 0 577.638 2.035 10 0 biogenic KEAERN CCOC(=O)N1CCC(NC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)CC1 ZINC000004757945 552476239 /nfs/dbraw/zinc/47/62/39/552476239.db2.gz ZLRXMHKLPPVHCF-UHFFFAOYSA-N 0 0 530.441 2.259 10 0 KEAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCCN3CCC(C)CC3)c21 ZINC000004757989 552476223 /nfs/dbraw/zinc/47/62/23/552476223.db2.gz MJTBONJIWGRXCG-UHFFFAOYSA-N 0 0 500.459 2.370 10 0 KEAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CC(=O)N(CCc4ccccc4)C(=O)C3)c21 ZINC000004758276 552476472 /nfs/dbraw/zinc/47/64/72/552476472.db2.gz AKARRSUBSQYZGB-UHFFFAOYSA-N 0 0 534.432 2.350 10 0 KEAERN O=C(c1ccco1)N1CCN(S(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)CC1 ZINC000004758924 552476421 /nfs/dbraw/zinc/47/64/21/552476421.db2.gz HXBVIWVGLORCJX-UHFFFAOYSA-N 0 0 508.394 2.488 10 0 KEAERN O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)N3CC(=O)N(CCc4ccccc4)C(=O)C3)c21 ZINC000004759036 552476374 /nfs/dbraw/zinc/47/63/74/552476374.db2.gz ZYCPHDDZXRAYKK-UHFFFAOYSA-N 0 0 546.443 2.350 10 0 KEAERN CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@@H](COCc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(N)=O ZINC000006134920 552538605 /nfs/dbraw/zinc/53/86/05/552538605.db2.gz YBDANCKCPDPRCD-PWRODBHTSA-N 0 0 506.644 2.254 10 0 KEAERN CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](COCc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(N)=O ZINC000006134944 552538715 /nfs/dbraw/zinc/53/87/15/552538715.db2.gz YBDANCKCPDPRCD-HBMCJLEFSA-N 0 0 506.644 2.254 10 0 KEAERN CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](O)C[C@]43O)C2)O[C@H](C)[C@@H]1O ZINC000008214463 561705144 /nfs/dbraw/zinc/70/51/44/561705144.db2.gz CPFNIKYEDJFRAT-RVPZLBNISA-N 0 0 550.689 2.081 10 0 in-vitro KEAERN C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)C[C@H]3O[C@@H]2O1 ZINC000008234200 561705333 /nfs/dbraw/zinc/70/53/33/561705333.db2.gz OWPWFVVPBYFKBG-SXDHXEJRSA-N 0 0 532.630 2.001 10 0 in-vitro KEAERN C[C@@H]1C[C@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)C[C@H]3O[C@@H]2O1 ZINC000008234201 561705360 /nfs/dbraw/zinc/70/53/60/561705360.db2.gz OWPWFVVPBYFKBG-NYVHBPEFSA-N 0 0 532.630 2.001 10 0 in-vitro KEAERN C[C@@H]1CC(=O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)C[C@H]3O[C@@H]2O1 ZINC000008234216 561705347 /nfs/dbraw/zinc/70/53/47/561705347.db2.gz YOCULAYFPPWLRI-OLEQQPCLSA-N 0 0 530.614 2.209 10 0 in-vitro KEAERN CCOC(=O)[C@H]1C(c2ccc(OC)c(OC)c2)[C@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F ZINC000008648700 553107278 /nfs/dbraw/zinc/10/72/78/553107278.db2.gz OJCRNEDUKACBCC-GVKCAXMISA-N 0 0 533.418 2.251 10 0 KEAERN CCOC(=O)c1nnsc1NC[C@@H](C)n1nnc(C(=O)OCC)c1Sc1snnc1C(=O)OCC ZINC000008750925 553135253 /nfs/dbraw/zinc/13/52/53/553135253.db2.gz KCCKSDUYNGYYNQ-SECBINFHSA-N 0 0 542.625 2.336 10 0 KEAERN CCOC(=O)c1nnsc1NC[C@H](C)n1nnc(C(=O)OCC)c1Sc1snnc1C(=O)OCC ZINC000008750930 553135269 /nfs/dbraw/zinc/13/52/69/553135269.db2.gz KCCKSDUYNGYYNQ-VIFPVBQESA-N 0 0 542.625 2.336 10 0 KEAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(C(=O)N4CCOCC4)CC3)c21 ZINC000009615090 553290264 /nfs/dbraw/zinc/29/02/64/553290264.db2.gz WYYIHNIULXHIOO-UHFFFAOYSA-N 0 0 514.442 2.008 10 0 KEAERN Cc1ccc(Cn2c3nnc(CCC(=O)N4CCN(c5ncccn5)CC4)n3c3ccccc3c2=O)cc1 ZINC000009831415 553309329 /nfs/dbraw/zinc/30/93/29/553309329.db2.gz RXDFSXRJSYLTMG-UHFFFAOYSA-N 0 0 508.586 2.472 10 0 KEAERN CC(C)OCCCn1c2nnc(CCC(=O)N3CCN(C(=O)c4ccco4)CC3)n2c2ccccc2c1=O ZINC000009831628 553309791 /nfs/dbraw/zinc/30/97/91/553309791.db2.gz DOMSUDBUGMJBJS-UHFFFAOYSA-N 0 0 520.590 2.370 10 0 KEAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3CCC4(CC3)OCCO4)c21 ZINC000009841388 553311105 /nfs/dbraw/zinc/31/11/05/553311105.db2.gz VISZXVAZJIYZPA-UHFFFAOYSA-N 0 0 515.426 2.278 10 0 KEAERN CC(C)(C)OC(=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 ZINC000014949662 561745262 /nfs/dbraw/zinc/74/52/62/561745262.db2.gz QOQJFKFSWFUVKP-ZYNAIFEFSA-N 0 0 520.671 2.138 10 0 KEAERN CC(C)(C)OC(=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 ZINC000014949665 561745246 /nfs/dbraw/zinc/74/52/46/561745246.db2.gz QOQJFKFSWFUVKP-MUPNANLLSA-N 0 0 520.671 2.138 10 0 KEAERN COC1=C[C@]23CCC[N@@H+]2CCc2cc4c(cc2[C@@H]3[C@@H]1OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)[O-])OCO4 ZINC000015267585 553530339 /nfs/dbraw/zinc/53/03/39/553530339.db2.gz LRNKGNYRSLLFRU-KSZYUSJVSA-N 0 0 531.602 2.492 10 0 in-vitro KEAERN COc1ccc(S(=O)(=O)N[C@@H](C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)C(C)C)cc1 ZINC000016045331 561753734 /nfs/dbraw/zinc/75/37/34/561753734.db2.gz UBPCOCYFDAIAJN-HSZRJFAPSA-N 0 0 505.593 2.017 10 0 KEAERN CCOC(=O)c1c(N)/c(=C\c2ccc(O)cc2)c2n1C(=O)[C@@H](c1ccc(O)cc1)SC=2C(=O)OCC ZINC000020167912 553600650 /nfs/dbraw/zinc/60/06/50/553600650.db2.gz LXXTXKDADDEWBY-MKRMIXIUSA-N 0 0 508.552 2.287 10 0 KEAERN CCOC(=O)c1c(N)/c(=C\c2ccc(O)cc2)c2n1C(=O)[C@H](c1ccc(O)cc1)SC=2C(=O)OCC ZINC000020167913 553601025 /nfs/dbraw/zinc/60/10/25/553601025.db2.gz LXXTXKDADDEWBY-CAVPUYEOSA-N 0 0 508.552 2.287 10 0 KEAERN COC(=O)C1=c2/c(=C/c3ccco3)c(N)c(S(=O)(=O)c3ccccc3)n2C(=O)[C@@H](c2ccco2)S1 ZINC000020220440 553616110 /nfs/dbraw/zinc/61/61/10/553616110.db2.gz MIYZYILXGJYRSF-MQMQVCBVSA-N 0 0 510.549 2.327 10 0 KEAERN COC(=O)C1=c2/c(=C/c3ccco3)c(N)c(S(=O)(=O)c3ccccc3)n2C(=O)[C@H](c2ccco2)S1 ZINC000020220441 553616085 /nfs/dbraw/zinc/61/60/85/553616085.db2.gz MIYZYILXGJYRSF-YFIXDKARSA-N 0 0 510.549 2.327 10 0 KEAERN COC(=O)c1c(N)/c(=C\c2ccc(OC)cc2)c2n1C(=O)[C@@H](c1ccc(OC)cc1)SC=2C(=O)OC ZINC000020247938 553628789 /nfs/dbraw/zinc/62/87/89/553628789.db2.gz XFDDFQBMCLMXAM-MKRMIXIUSA-N 0 0 508.552 2.112 10 0 KEAERN COC(=O)c1c(N)/c(=C\c2ccc(OC)cc2)c2n1C(=O)[C@H](c1ccc(OC)cc1)SC=2C(=O)OC ZINC000020247941 553628786 /nfs/dbraw/zinc/62/87/86/553628786.db2.gz XFDDFQBMCLMXAM-CAVPUYEOSA-N 0 0 508.552 2.112 10 0 KEAERN COC(=O)c1c(N)/c(=C\c2ccccc2OC)c2n1C(=O)[C@@H](c1ccccc1OC)SC=2C(=O)OC ZINC000020274695 553630726 /nfs/dbraw/zinc/63/07/26/553630726.db2.gz RCWSASRZBKPVLQ-FOYQMUPJSA-N 0 0 508.552 2.112 10 0 KEAERN COC(=O)c1c(N)/c(=C\c2ccccc2OC)c2n1C(=O)[C@H](c1ccccc1OC)SC=2C(=O)OC ZINC000020274697 553630696 /nfs/dbraw/zinc/63/06/96/553630696.db2.gz RCWSASRZBKPVLQ-ANCZKMTESA-N 0 0 508.552 2.112 10 0 KEAERN NC(=O)C1=c2oc(=O)/c(=C\c3c(F)cccc3Cl)n2-c2oc(N)nc2[C@@H]1c1c(F)cccc1Cl ZINC000020428902 553648364 /nfs/dbraw/zinc/64/83/64/553648364.db2.gz DPZSPAFDRAIEPS-MYWXAZLQSA-N 0 0 505.264 2.196 10 0 KEAERN NC(=O)C1=c2oc(=O)/c(=C\c3c(F)cccc3Cl)n2-c2oc(N)nc2[C@H]1c1c(F)cccc1Cl ZINC000020428904 553648306 /nfs/dbraw/zinc/64/83/06/553648306.db2.gz DPZSPAFDRAIEPS-COSNYCCFSA-N 0 0 505.264 2.196 10 0 KEAERN COC(=O)[C@@H](CC(=S)N[C@@H](CC(=S)N1CC[C@H]1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC(C)=O ZINC000022053524 553724792 /nfs/dbraw/zinc/72/47/92/553724792.db2.gz PMPVSDNBRRXKNQ-HRCADAONSA-N 0 0 532.681 2.242 10 0 in-vitro KEAERN C=CC(=O)N1CCN(c2cc(S(=O)(=O)N3CCc4cc(OC)c(OC)cc4C3)ccc2OC)CC1 ZINC000023336294 553774108 /nfs/dbraw/zinc/77/41/08/553774108.db2.gz OJIONJCYEMSHSD-UHFFFAOYSA-N 0 0 501.605 2.294 10 0 KEAERN CC(=O)N[C@H](CS(=O)(=O)c1ccc(F)cc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C ZINC000026733328 561816949 /nfs/dbraw/zinc/81/69/49/561816949.db2.gz UJIMFKSBLFMXCG-CCZNUBNBSA-N 0 0 676.877 2.303 10 0 KEAERN CC(C)CN(C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1 ZINC000028477978 581098036 /nfs/dbraw/zinc/09/80/36/581098036.db2.gz CJBJHOAVZSMMDJ-FMTGGWRCSA-N 0 0 547.674 2.375 10 0 KEAERN Cc1ccn([N-]S(=O)(=O)c2cccc3ccccc32)c(=O)c1CC(=O)NCc1ccc(C(N)=[NH2+])cc1 ZINC000029040395 561990483 /nfs/dbraw/zinc/99/04/83/561990483.db2.gz VLSYIJRUCFHGEI-UHFFFAOYSA-N 0 0 503.584 2.385 10 0 KEAERN CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(N3CC[NH2+]CC3)c([N-]S(=O)(=O)c3cccs3)c2)C1 ZINC000033033279 553891980 /nfs/dbraw/zinc/89/19/80/553891980.db2.gz VIODGJGBPDFUGU-GOSISDBHSA-N 0 0 506.650 2.374 10 0 KEAERN CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(N3CC[NH2+]CC3)c([N-]S(=O)(=O)c3cccs3)c2)C1 ZINC000033033282 553892115 /nfs/dbraw/zinc/89/21/15/553892115.db2.gz VIODGJGBPDFUGU-SFHVURJKSA-N 0 0 506.650 2.374 10 0 KEAERN CCOC(=O)[C@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1 ZINC000034039625 562038133 /nfs/dbraw/zinc/03/81/33/562038133.db2.gz GWEJFLVSOGNLSS-AOHZBQACSA-N 0 0 529.659 2.496 10 0 KEAERN O=C(NCc1ccccc1)N1CCN(c2nc(CN3CCN(c4ccccc4F)CC3)cc(=O)[nH]2)CC1 ZINC000035926787 554100954 /nfs/dbraw/zinc/10/09/54/554100954.db2.gz NKEFJGQGNRCIMH-UHFFFAOYSA-N 0 0 505.598 2.263 10 0 KEAERN COCCNC(=O)[C@@H]1COC2(CCN(C(=O)c3ccc(F)cc3F)CC2)N1C(=O)c1ccc(F)cc1 ZINC000035982004 554118299 /nfs/dbraw/zinc/11/82/99/554118299.db2.gz ZWLQJHWVULQIOR-NRFANRHFSA-N 0 0 505.493 2.340 10 0 KEAERN COCCNC(=O)[C@H]1COC2(CCN(C(=O)c3ccc(F)cc3F)CC2)N1C(=O)c1ccc(F)cc1 ZINC000035982005 554118344 /nfs/dbraw/zinc/11/83/44/554118344.db2.gz ZWLQJHWVULQIOR-OAQYLSRUSA-N 0 0 505.493 2.340 10 0 KEAERN Cc1ccc(C(=O)N2[C@H](C(=O)N3CCOCC3)COC23CCN(C(=O)c2ccc4c(c2)OCO4)CC3)cc1 ZINC000035987776 554121940 /nfs/dbraw/zinc/12/19/40/554121940.db2.gz LKQJKLPVNOFMHG-QFIPXVFZSA-N 0 0 521.570 2.056 10 0 KEAERN Cc1ccc(C(=O)N2[C@@H](C(=O)N3CCOCC3)COC23CCN(C(=O)c2ccc4c(c2)OCO4)CC3)cc1 ZINC000035987777 554122041 /nfs/dbraw/zinc/12/20/41/554122041.db2.gz LKQJKLPVNOFMHG-JOCHJYFZSA-N 0 0 521.570 2.056 10 0 KEAERN CC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C3/C(=O)Nc4ccc(Br)cc43)c(=O)n12 ZINC000036011819 554133005 /nfs/dbraw/zinc/13/30/05/554133005.db2.gz NXXZUVBMMIOJQO-SOBCHONCSA-N 0 0 510.369 2.360 10 0 KEAERN CC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C3/C(=O)Nc4ccc(Br)cc43)c(=O)n12 ZINC000036011820 554133012 /nfs/dbraw/zinc/13/30/12/554133012.db2.gz NXXZUVBMMIOJQO-ZTNCSISISA-N 0 0 510.369 2.360 10 0 KEAERN CC(=O)N1CCN(C(=O)[C@@H](C2CCCC2)N2CCN(C(=O)c3cccc(Br)c3)CC2)CC1 ZINC000036250378 554210206 /nfs/dbraw/zinc/21/02/06/554210206.db2.gz ZDHMVIWNTDRRRV-JOCHJYFZSA-N 0 0 505.457 2.456 10 0 KEAERN CC(=O)N1CCN(C(=O)[C@H](C2CCCC2)N2CCN(C(=O)c3cccc(Br)c3)CC2)CC1 ZINC000036250379 554210186 /nfs/dbraw/zinc/21/01/86/554210186.db2.gz ZDHMVIWNTDRRRV-QFIPXVFZSA-N 0 0 505.457 2.456 10 0 KEAERN CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)N3CCN(C(C)C)CC3)ccc1OCC)[nH]c2=O ZINC000043219434 554298435 /nfs/dbraw/zinc/29/84/35/554298435.db2.gz OJECJYBJIYAQBH-UHFFFAOYSA-N 0 0 502.641 2.390 10 0 KEAERN CO[C@H]1[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@@H](O)[C@@H]1OC ZINC000044307124 562653954 /nfs/dbraw/zinc/65/39/54/562653954.db2.gz BGGIZHKHJBQRTI-VTYGAKHASA-N 0 0 578.699 2.058 10 0 KEAERN COc1cc2c(cc1OC)c(-c1ccc3c(c1)OCO3)c1c(c2O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)COC1=O ZINC000044362261 562655848 /nfs/dbraw/zinc/65/58/48/562655848.db2.gz NLWUWPJUIJTHAN-ZWQUELFCSA-N 0 0 526.494 2.129 10 0 KEAERN CCOC(=O)C1=C(NNC2=C(C(=O)OCC)CN(C3CCCCC3)C2=O)C(=O)N(C2CCCCC2)C1 ZINC000048524060 554322009 /nfs/dbraw/zinc/32/20/09/554322009.db2.gz JBGKVJLCEOZRID-UHFFFAOYSA-N 0 0 502.612 2.065 10 0 KEAERN CC(=O)O[C@@H]1/C=C\C(C)=C/C[C@H](O)/C=C\C(C)=C/[C@@H](NC(=O)C(C)=O)[C@]2(C)C(=O)O[C@H](C1)[C@@H](C)C2=O ZINC000056897707 562697895 /nfs/dbraw/zinc/69/78/95/562697895.db2.gz LSNBAGMWJRMBEO-VGBMZARNSA-N 0 0 501.576 2.289 10 0 in-man KEAERN CC(C)CN(C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]12)S(=O)(=O)c1ccc(N)cc1 ZINC000059239450 581097931 /nfs/dbraw/zinc/09/79/31/581097931.db2.gz CJBJHOAVZSMMDJ-LFEPYJTBSA-N 0 0 547.674 2.375 10 0 KEAERN Cc1ccc(Cl)cc1N1CCN(CCNC(=O)CCc2nnc3n2c2ccccc2c(=O)n3C)CC1 ZINC000063494740 554509728 /nfs/dbraw/zinc/50/97/28/554509728.db2.gz PBDFSLFQLDREFT-UHFFFAOYSA-N 0 0 508.026 2.414 10 0 KEAERN C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O)[C@H](O)[C@H]1O ZINC000066101269 562711324 /nfs/dbraw/zinc/71/13/24/562711324.db2.gz WQMLFJWIKARBFW-BKKMTDGVSA-N 0 0 520.663 2.456 10 0 in-vitro KEAERN CCn1cc(C(=O)N2CCC3(CC2)OCCO3)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 ZINC000067338348 554532464 /nfs/dbraw/zinc/53/24/64/554532464.db2.gz XZAKSHIFJHHIMA-UHFFFAOYSA-N 0 0 517.652 2.010 10 0 KEAERN COC(=O)CCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000071788397 553638860 /nfs/dbraw/zinc/63/88/60/553638860.db2.gz PJTZARMTBFHXDV-DQEYMECFSA-N 0 0 606.676 2.368 10 0 KEAERN O=C(OC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)[C@H](F)[C@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000072131179 553642583 /nfs/dbraw/zinc/64/25/83/553642583.db2.gz FBENGCVQLDKVAT-FTEYMNFISA-N 0 0 580.306 2.459 10 0 in-vitro KEAERN O=C(OC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)[C@H](F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000072131180 553642561 /nfs/dbraw/zinc/64/25/61/553642561.db2.gz FBENGCVQLDKVAT-SOAMZJECSA-N 0 0 580.306 2.459 10 0 in-vitro KEAERN C[C@H](C(=O)O[C@@H]1O[C@@H](C(=O)OCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O)c1cccc(C(=O)c2ccccc2)c1 ZINC000072131475 553643196 /nfs/dbraw/zinc/64/31/96/553643196.db2.gz RUJZHOUGFRSTHY-ZHCNYJBJSA-N 0 0 520.534 2.115 10 0 in-vitro KEAERN C[C@@H](C(=O)O[C@@H]1O[C@@H](C(=O)OCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O)c1cccc(C(=O)c2ccccc2)c1 ZINC000072131476 553643181 /nfs/dbraw/zinc/64/31/81/553643181.db2.gz RUJZHOUGFRSTHY-ZIYNBZMBSA-N 0 0 520.534 2.115 10 0 in-vitro KEAERN C[C@H](C(=O)O[C@@H]1O[C@@H](C(=O)OCc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O)c1cccc(C(=O)c2ccccc2)c1 ZINC000072131477 553643132 /nfs/dbraw/zinc/64/31/32/553643132.db2.gz RUJZHOUGFRSTHY-HFQQPODTSA-N 0 0 520.534 2.115 10 0 in-vitro KEAERN C[C@@H](C(=O)O[C@@H]1O[C@@H](C(=O)OCc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O)c1cccc(C(=O)c2ccccc2)c1 ZINC000072131478 553643146 /nfs/dbraw/zinc/64/31/46/553643146.db2.gz RUJZHOUGFRSTHY-NSZVTIOOSA-N 0 0 520.534 2.115 10 0 in-vitro KEAERN NS(=O)(=O)c1ccc(N[C@@H](CSc2ccccc2)CC(=O)N2CCOCC2)c(S(=O)(=O)C(F)(F)F)c1 ZINC000072132267 553643443 /nfs/dbraw/zinc/64/34/43/553643443.db2.gz FVVGOJKXBWLQFS-OAHLLOKOSA-N 0 0 567.633 2.449 10 0 in-vitro KEAERN CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCN(C)CC2)ccc1C ZINC000072138239 562728696 /nfs/dbraw/zinc/72/86/96/562728696.db2.gz JETFNOOYDYKIBY-UHFFFAOYSA-N 0 0 593.772 2.051 10 0 KEAERN Cc1ccc(NC(=O)CN2CCN(C(=O)CN3N=C(c4nc(-c5ccccc5)no4)CCC3=O)CC2)cc1 ZINC000072329677 553649045 /nfs/dbraw/zinc/64/90/45/553649045.db2.gz CJGOAVAHXIELGD-UHFFFAOYSA-N 0 0 515.574 2.154 10 0 KEAERN CCS[C@@]1(C(=O)OC)O[C@@H]([C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@H]1Sc1ccccc1 ZINC000077269903 553655551 /nfs/dbraw/zinc/65/55/51/553655551.db2.gz CBZNDOIJCAZHDR-QQBXDICGSA-N 0 0 643.733 2.031 10 0 in-vitro KEAERN CCS[C@@]1(C(=O)OC)O[C@@H]([C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@@H]1Sc1ccccc1 ZINC000077269907 553655835 /nfs/dbraw/zinc/65/58/35/553655835.db2.gz CBZNDOIJCAZHDR-XQWFISCJSA-N 0 0 643.733 2.031 10 0 in-vitro KEAERN CCS[C@@]1(C(=O)OC)O[C@H]([C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@H]1Sc1ccccc1 ZINC000077269910 553655757 /nfs/dbraw/zinc/65/57/57/553655757.db2.gz CBZNDOIJCAZHDR-OCUZPNAASA-N 0 0 643.733 2.031 10 0 in-vitro KEAERN CCS[C@@]1(C(=O)OC)O[C@H]([C@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@@H]1Sc1ccccc1 ZINC000077269914 553655813 /nfs/dbraw/zinc/65/58/13/553655813.db2.gz CBZNDOIJCAZHDR-PJBRJBDISA-N 0 0 643.733 2.031 10 0 in-vitro KEAERN COC(=O)[C@H]1O[C@@H](Oc2ccc3c(c2)c(CCNC(C)=O)cn3C(=O)OC(C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000077270043 553655754 /nfs/dbraw/zinc/65/57/54/553655754.db2.gz RSLJLPFHYCLDBE-YYDZWWTMSA-N 0 0 634.635 2.175 10 0 in-vitro KEAERN COC(=O)[C@H]1O[C@@H](Oc2cc(OC(C)=O)c3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000077270154 553655738 /nfs/dbraw/zinc/65/57/38/553655738.db2.gz BTSLGHUBFWIRFS-RKBVRRORSA-N 0 0 628.539 2.163 10 0 in-vitro KEAERN CC(=O)OC[C@H]1O[C@@H](n2cnc3c2nc(N)nc3Sc2ccc(C)cc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000077271330 553656334 /nfs/dbraw/zinc/65/63/34/553656334.db2.gz VJKAWCGXGIQVPS-WGQQHEPDSA-N 0 0 515.548 2.192 10 0 in-vitro KEAERN CC(=O)OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000077272716 553656969 /nfs/dbraw/zinc/65/69/69/553656969.db2.gz ZBWDFGPGCXFUBR-XMPCBSOPSA-N 0 0 525.510 2.019 10 0 in-vitro KEAERN COC(=O)c1ccc(OCc2ccccc2)c(O[C@@H]2O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c1 ZINC000077272786 553657237 /nfs/dbraw/zinc/65/72/37/553657237.db2.gz QWFJRTPAALCIAJ-XOJGLMOTSA-N 0 0 574.535 2.124 10 0 in-vitro KEAERN CCCOc1ccc(S(=O)(=O)N2C[C@@H](C)N[C@@H](C)C2)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1 ZINC000077287103 553658727 /nfs/dbraw/zinc/65/87/27/553658727.db2.gz PRMZQGGEMZGWDP-IYBDPMFKSA-N 0 0 502.641 2.436 10 0 in-vitro KEAERN COC(=O)[C@H]1O[C@@H](Oc2cc(OC(C)=O)c3c(c2)occ(-c2ccc(OC(C)=O)cc2)c3=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000077291274 553659102 /nfs/dbraw/zinc/65/91/02/553659102.db2.gz SPWUTVAQEVERCJ-SIKAAIQYSA-N 0 0 670.576 2.382 10 0 in-vitro KEAERN COC(=O)[C@H]1O[C@@H](Oc2cc(OC(C)=O)c3c(c2)O[C@H](c2ccc(OC)c(OC(C)=O)c2)CC3=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000077293266 553660195 /nfs/dbraw/zinc/66/01/95/553660195.db2.gz MUFIVTAGNPDRNA-LKPGWUNWSA-N 0 0 702.618 2.324 10 0 in-vitro KEAERN CC(C)[NH+](CC[C@H](c1ccccc1)c1cc(CO)ccc1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)C(C)C ZINC000077300722 553660630 /nfs/dbraw/zinc/66/06/30/553660630.db2.gz NTDPQHVAFNCNKD-GYQAOLNFSA-N 0 0 517.619 2.091 10 0 in-vitro KEAERN COC(=O)[C@@H]1O[C@H](Oc2ccccc2C(=O)OCc2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000077302651 553661706 /nfs/dbraw/zinc/66/17/06/553661706.db2.gz GSTDLQNCIWASGN-AHPXAKOISA-N 0 0 544.509 2.115 10 0 in-vitro KEAERN COC(=O)CCC(C)=CCc1c(O[C@@H]2O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c2c(c(C)c1OC)COC2=O ZINC000077303124 553662008 /nfs/dbraw/zinc/66/20/08/553662008.db2.gz CASHVQZBXMURJN-VUCNFRLOSA-N 0 0 650.630 2.188 10 0 in-vitro KEAERN COC(=O)[C@H]1O[C@@H]2O[C@](C)(O[C@H](COc3ccccc3OC)CN3CCN(CC(=O)Nc4c(C)cccc4C)CC3)O[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000077312814 553664032 /nfs/dbraw/zinc/66/40/32/553664032.db2.gz OOXIQHKUKCCHGJ-SAFGPVFTSA-N 0 0 743.807 2.183 10 0 in-vitro KEAERN COC(=O)[C@H]1O[C@@H]2O[C@](C)(O[C@@H](COc3ccccc3OC)CN3CCN(CC(=O)Nc4c(C)cccc4C)CC3)O[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000077312817 553663992 /nfs/dbraw/zinc/66/39/92/553663992.db2.gz OOXIQHKUKCCHGJ-KRNJULNDSA-N 0 0 743.807 2.183 10 0 in-vitro KEAERN COC(=O)[C@H]1O[C@@H]2O[C@@](C)(O[C@H](COc3ccccc3OC)CN3CCN(CC(=O)Nc4c(C)cccc4C)CC3)O[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000077312822 553664025 /nfs/dbraw/zinc/66/40/25/553664025.db2.gz OOXIQHKUKCCHGJ-KMSNYXIVSA-N 0 0 743.807 2.183 10 0 in-vitro KEAERN COC(=O)[C@H]1O[C@@H]2O[C@@](C)(O[C@@H](COc3ccccc3OC)CN3CCN(CC(=O)Nc4c(C)cccc4C)CC3)O[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000077312825 553664259 /nfs/dbraw/zinc/66/42/59/553664259.db2.gz OOXIQHKUKCCHGJ-QDZCDZFWSA-N 0 0 743.807 2.183 10 0 in-vitro KEAERN COC(=O)[C@@H]1O[C@H](O[C@H]2N=C(c3ccccc3)c3cc(Cl)ccc3N(C)C2=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000077313298 553664551 /nfs/dbraw/zinc/66/45/51/553664551.db2.gz ZAADSIOQVRYIEN-ZIAJNPBGSA-N 0 0 617.007 2.190 10 0 in-vitro KEAERN COC(=O)[C@@H]1O[C@H](O[C@@H]2N=C(c3ccccc3)c3cc(Cl)ccc3N(C)C2=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000077313301 553664517 /nfs/dbraw/zinc/66/45/17/553664517.db2.gz ZAADSIOQVRYIEN-RZMMOFBXSA-N 0 0 617.007 2.190 10 0 in-vitro KEAERN CSC[C@H](NC(=O)COc1cccc2cnccc21)C(=O)N[C@H](Cc1ccccc1)[C@@H](O)C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C ZINC000082195469 562742734 /nfs/dbraw/zinc/74/27/34/562742734.db2.gz NJBBLOIWMSYVCQ-DAMQTCOWSA-N 0 0 667.854 2.366 10 0 KEAERN CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(C)C)C(=O)[O-] ZINC000084603101 562744158 /nfs/dbraw/zinc/74/41/58/562744158.db2.gz DZULWABHLAOJOY-ZIUUJSQJSA-N 0 0 655.862 2.278 10 0 KEAERN OC[C@H]1O[C@@H](n2cnc3c2nc(Cl)nc3NCc2cccc(I)c2)[C@H](O)[C@@H]1F ZINC000095575770 562770438 /nfs/dbraw/zinc/77/04/38/562770438.db2.gz BFUXSXWTXVGUOA-QQHRNGFRSA-N 0 0 519.702 2.285 10 0 KEAERN CCOC(=O)[C@@H]1C(c2ccc(OC)c(OC)c2)[C@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F ZINC000095660836 553706616 /nfs/dbraw/zinc/70/66/16/553706616.db2.gz OJCRNEDUKACBCC-BMQXKUDNSA-N 0 0 533.418 2.251 10 0 KEAERN CCOC(=O)[C@@H]1C(c2ccc(OC)c(OC)c2)[C@@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F ZINC000095660837 553706565 /nfs/dbraw/zinc/70/65/65/553706565.db2.gz OJCRNEDUKACBCC-RRQMUBCJSA-N 0 0 533.418 2.251 10 0 KEAERN CCOC(=O)[C@@H]1C(c2ccc(OC)c(OC)c2)[C@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F ZINC000095660838 553706556 /nfs/dbraw/zinc/70/65/56/553706556.db2.gz OJCRNEDUKACBCC-AJHJJNCFSA-N 0 0 533.418 2.251 10 0 KEAERN CC(=O)O[C@@H]1C(C)=C2[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(C)[C@H]([C@H](O)[C@](O)([C@H]1OC(=O)c1ccccc1)C2(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]3OC(C)=O ZINC000096023619 290686585 /nfs/dbraw/zinc/68/65/85/290686585.db2.gz ZZJVBWJAVYPFDJ-PRWXGGKJSA-N 0 0 730.760 2.128 10 0 biogenic KEAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCN3CCN(c4ccccc4)CC3)c21 ZINC000096287656 553738938 /nfs/dbraw/zinc/73/89/38/553738938.db2.gz JSYYDUOBYODNKX-UHFFFAOYSA-N 0 0 507.454 2.459 10 0 KEAERN CC(=O)N1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2CCCOc2ccccc2CN(C(=O)C2CC2)CC3=O)CC1 ZINC000096296073 553748394 /nfs/dbraw/zinc/74/83/94/553748394.db2.gz KBMMOIXSKSUERL-ZEQRLZLVSA-N 0 0 524.662 2.143 10 0 KEAERN CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](c4ccccc4)N4C(=O)OC(C)(C)[C@H]4O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C ZINC000097943217 562805121 /nfs/dbraw/zinc/80/51/21/562805121.db2.gz MZGHWPNTSVYFCV-SMTGUGMOSA-N 0 0 821.873 2.284 10 0 KEAERN CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](c4ccccc4)N4C(=O)OC(C)(C)[C@@H]4O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C ZINC000097943219 562805119 /nfs/dbraw/zinc/80/51/19/562805119.db2.gz MZGHWPNTSVYFCV-HHQOYREHSA-N 0 0 821.873 2.284 10 0 KEAERN CC(C)CN(C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]12)S(=O)(=O)c1ccc(N)cc1 ZINC000097957589 581097990 /nfs/dbraw/zinc/09/79/90/581097990.db2.gz CJBJHOAVZSMMDJ-PUHDZGQXSA-N 0 0 547.674 2.375 10 0 KEAERN CC(=O)N1CCN(C(=O)[C@@H]2COC3(CCN(C(=O)c4ccc(F)cc4)CC3)N2C(=O)c2ccc(F)cc2)CC1 ZINC000098014619 554091532 /nfs/dbraw/zinc/09/15/32/554091532.db2.gz UHOHYYIGLYVDSH-DEOSSOPVSA-N 0 0 540.567 2.129 10 0 KEAERN CC(=O)N1CCN(C(=O)[C@H]2COC3(CCN(C(=O)c4ccc(F)cc4)CC3)N2C(=O)c2ccc(F)cc2)CC1 ZINC000098014620 554091452 /nfs/dbraw/zinc/09/14/52/554091452.db2.gz UHOHYYIGLYVDSH-XMMPIXPASA-N 0 0 540.567 2.129 10 0 KEAERN COc1cccc(OC)c1C(=O)N1CCC2(CC1)OC[C@@H](C(=O)N1CCOCC1)N2C(=O)c1ccc(F)cc1 ZINC000098014653 554091814 /nfs/dbraw/zinc/09/18/14/554091814.db2.gz SYHZGCBIWADHEU-NRFANRHFSA-N 0 0 541.576 2.175 10 0 KEAERN COc1cccc(OC)c1C(=O)N1CCC2(CC1)OC[C@H](C(=O)N1CCOCC1)N2C(=O)c1ccc(F)cc1 ZINC000098014654 554091805 /nfs/dbraw/zinc/09/18/05/554091805.db2.gz SYHZGCBIWADHEU-OAQYLSRUSA-N 0 0 541.576 2.175 10 0 KEAERN COC(=O)C[C@H]1C(C)(C)[C@@H]2O[C@@]34C[C@@H]2C(=O)[C@]1(C)[C@@]3(O)CC[C@@]1(C)[C@H](c2ccoc2)OC(=O)C[C@@]41O ZINC000098214466 554177487 /nfs/dbraw/zinc/17/74/87/554177487.db2.gz DRIQPOSLYIEZJT-DDBLWRNZSA-N 0 0 502.560 2.482 10 0 KEAERN CC(=O)C[C@]12CCC(C)=CC[C@]13CC[C@@]2(C)[C@@](C)(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC3=O ZINC000100038290 554191537 /nfs/dbraw/zinc/19/15/37/554191537.db2.gz PONQZACKSXPFBQ-WDLQANHASA-N 0 0 562.656 2.030 10 0 KEAERN CC(=O)OC[C@H](OC(C)=O)[C@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC[C@@]3(C)[C@@H]2CC1 ZINC000100058836 554197551 /nfs/dbraw/zinc/19/75/51/554197551.db2.gz AALUKTCMUIGJEG-PECRXMDHSA-N 0 0 568.704 2.245 10 0 biogenic KEAERN CCOC(=O)/C=c1/s/c(=C/c2ccc3cc(OC)ccc3c2)c(=O)n1CC(=O)NCc1ccc2c(c1)OCO2 ZINC000100596389 562807160 /nfs/dbraw/zinc/80/71/60/562807160.db2.gz MUBLPUKJJKBVGY-BSJLCCIXSA-N 0 0 546.601 2.289 10 0 KEAERN CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(N)=O ZINC000101121125 554643878 /nfs/dbraw/zinc/64/38/78/554643878.db2.gz YBDANCKCPDPRCD-PCCBWWKXSA-N 0 0 506.644 2.254 10 0 KEAERN CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(N)=O ZINC000101121131 554643868 /nfs/dbraw/zinc/64/38/68/554643868.db2.gz YBDANCKCPDPRCD-ACRUOGEOSA-N 0 0 506.644 2.254 10 0 KEAERN COc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OCc3ccccc3)[C@H]2N2C(=O)c3ccccc3C2=O)cc1 ZINC000101166454 554661057 /nfs/dbraw/zinc/66/10/57/554661057.db2.gz ZWFNEOGZZUQQDV-JWJHGQTKSA-N 0 0 505.523 2.402 10 0 KEAERN CCOC(=O)N1CCN(C(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(=O)CC)CC3)CC1 ZINC000101265558 554698319 /nfs/dbraw/zinc/69/83/19/554698319.db2.gz SDYXUEJGTKPAHD-UHFFFAOYSA-N 0 0 530.441 2.213 10 0 KEAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3CCN(C(=O)c4ccco4)CC3)c21 ZINC000101265736 554698381 /nfs/dbraw/zinc/69/83/81/554698381.db2.gz HOXGXCRNJRDWHV-UHFFFAOYSA-N 0 0 552.447 2.490 10 0 KEAERN CCOC(=O)N1CCN(C(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)CC1 ZINC000101354678 554739413 /nfs/dbraw/zinc/73/94/13/554739413.db2.gz JUQNVBVRJMSIBC-UHFFFAOYSA-N 0 0 542.452 2.213 10 0 KEAERN Cc1cc(-c2c(C)nc3scc(CC(=O)NCCN4CCOCC4)n3c2=O)nn1-c1cc(F)ccc1F ZINC000102168255 554890598 /nfs/dbraw/zinc/89/05/98/554890598.db2.gz NAOLBYIEMLWIFJ-UHFFFAOYSA-N 0 0 528.585 2.495 10 0 KEAERN CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O[C@@H]2O[C@H](C(=O)OCc3ccccc3)[C@@H](O)[C@H](O)[C@@H]2O)CC1 ZINC000103586549 555451852 /nfs/dbraw/zinc/45/18/52/555451852.db2.gz FETBIPXTQOAEAM-DALXSDHESA-N 0 0 583.678 2.271 10 0 in-vitro KEAERN CC(C)[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O[C@@H]2O[C@H](C(=O)OCc3ccccc3)[C@@H](O)[C@H](O)[C@@H]2O)CC1 ZINC000103586553 555451903 /nfs/dbraw/zinc/45/19/03/555451903.db2.gz FETBIPXTQOAEAM-JQRKGUAPSA-N 0 0 583.678 2.271 10 0 in-vitro KEAERN CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O[C@@H]2O[C@@H](C(=O)OCc3ccccc3)[C@@H](O)[C@H](O)[C@@H]2O)CC1 ZINC000103586557 555451847 /nfs/dbraw/zinc/45/18/47/555451847.db2.gz FETBIPXTQOAEAM-WXJRORKCSA-N 0 0 583.678 2.271 10 0 in-vitro KEAERN CC(C)[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O[C@@H]2O[C@@H](C(=O)OCc3ccccc3)[C@@H](O)[C@H](O)[C@@H]2O)CC1 ZINC000103586560 555451890 /nfs/dbraw/zinc/45/18/90/555451890.db2.gz FETBIPXTQOAEAM-NZAYTRQGSA-N 0 0 583.678 2.271 10 0 in-vitro KEAERN CC(C)[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O[C@@H]2O[C@H](C(=O)OCc3ccccc3)[C@@H](O)[C@@H](O)[C@@H]2O)CC1 ZINC000103586568 555451850 /nfs/dbraw/zinc/45/18/50/555451850.db2.gz FETBIPXTQOAEAM-AWLOCHTQSA-N 0 0 583.678 2.271 10 0 in-vitro KEAERN CC(C)[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O[C@@H]2O[C@@H](C(=O)OCc3ccccc3)[C@@H](O)[C@@H](O)[C@@H]2O)CC1 ZINC000103586569 555451821 /nfs/dbraw/zinc/45/18/21/555451821.db2.gz FETBIPXTQOAEAM-FFZPTKQRSA-N 0 0 583.678 2.271 10 0 in-vitro KEAERN CCOC(=O)CN(c1ccc(Oc2ccc(N(CC(=O)OCC)S(C)(=O)=O)cc2)cc1)S(C)(=O)=O ZINC000103607094 555454881 /nfs/dbraw/zinc/45/48/81/555454881.db2.gz RBOHIMKDUNAHDU-UHFFFAOYSA-N 0 0 528.605 2.137 10 0 KEAERN COC(=O)c1c(N)/c(=C\c2ccc(OC)c(OC)c2)c2n1C(=O)[C@@H](c1ccc(OC)c(OC)c1)SC=2C(=O)OC ZINC000103976195 571370541 /nfs/dbraw/zinc/37/05/41/571370541.db2.gz NFCDRAMILDRVNY-JOPVOSQUSA-N 0 0 568.604 2.130 10 0 KEAERN COC(=O)c1c(N)/c(=C\c2ccc(OC)c(OC)c2)c2n1C(=O)[C@H](c1ccc(OC)c(OC)c1)SC=2C(=O)OC ZINC000103976202 571370517 /nfs/dbraw/zinc/37/05/17/571370517.db2.gz NFCDRAMILDRVNY-VLSFKVKESA-N 0 0 568.604 2.130 10 0 KEAERN CCOC(=O)c1c(N)/c(=C\c2ccc(O)c(OC)c2)c2n1C(=O)[C@@H](c1ccc(O)c(OC)c1)SC=2C(=O)OCC ZINC000103976253 571370613 /nfs/dbraw/zinc/37/06/13/571370613.db2.gz CKLSFOYYWREZQD-JOPVOSQUSA-N 0 0 568.604 2.304 10 0 KEAERN CCOC(=O)c1c(N)/c(=C\c2ccc(O)c(OC)c2)c2n1C(=O)[C@H](c1ccc(O)c(OC)c1)SC=2C(=O)OCC ZINC000103976262 571370552 /nfs/dbraw/zinc/37/05/52/571370552.db2.gz CKLSFOYYWREZQD-VLSFKVKESA-N 0 0 568.604 2.304 10 0 KEAERN C[N+]1([C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]2O)CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000106038008 717147691 /nfs/dbraw/zinc/14/76/91/717147691.db2.gz AFYPHWNGUDUHIW-KFEALIJWSA-O 0 0 584.637 2.353 10 0 KEAERN CC(=O)OC[C@H]1O[C@@H](OC(=N)C(Cl)(Cl)Cl)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000106385706 571412348 /nfs/dbraw/zinc/41/23/48/571412348.db2.gz QFMXBNNTESGIBS-RXFYRGCNSA-N 0 0 579.773 2.167 10 0 KEAERN C[C@H]1COCCN1c1cc(C2(S(=O)(=O)C3CC3)CC2)nc(-c2ccc(NC(=S)NCCO)cc2)n1 ZINC000147632641 562839469 /nfs/dbraw/zinc/83/94/69/562839469.db2.gz JWGVUDPAMQEIJU-INIZCTEOSA-N 0 0 517.677 2.214 10 0 KEAERN COC(=O)[C@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c1c(C)cc(OCCC(=O)NCCNC(=O)OCc2ccccc2)cc1C ZINC000150339573 571457576 /nfs/dbraw/zinc/45/75/76/571457576.db2.gz UBGQNXHMNPOUJT-DEOSSOPVSA-N 0 0 650.751 2.460 10 0 KEAERN CC1(C)SCCCSC(C)(C)[C@H](C(=O)[O-])NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000150340347 571457850 /nfs/dbraw/zinc/45/78/50/571457850.db2.gz CBEXYCFIWCLTCY-DROSFRCNSA-N 0 0 722.330 2.241 10 0 KEAERN CC(=O)OC[C@@H](CN(C)C(=O)c1c(I)c(N)c(I)c(C(=O)N(C)C[C@@H](COC(C)=O)OC(C)=O)c1I)OC(C)=O ZINC000150342729 571458684 /nfs/dbraw/zinc/45/86/84/571458684.db2.gz SOIDLTXGVBBTRF-IYBDPMFKSA-N 0 0 901.227 2.216 10 0 in-vitro KEAERN CC(=O)OC[C@H](CN(C)C(=O)c1c(I)c(N)c(I)c(C(=O)N(C)C[C@@H](COC(C)=O)OC(C)=O)c1I)OC(C)=O ZINC000150342731 571458761 /nfs/dbraw/zinc/45/87/61/571458761.db2.gz SOIDLTXGVBBTRF-HOTGVXAUSA-N 0 0 901.227 2.216 10 0 in-vitro KEAERN CC(=O)OC[C@@H](CN(C)C(=O)c1c(I)c(N)c(I)c(C(=O)N(C)C[C@H](COC(C)=O)OC(C)=O)c1I)OC(C)=O ZINC000150342733 571458741 /nfs/dbraw/zinc/45/87/41/571458741.db2.gz SOIDLTXGVBBTRF-HZPDHXFCSA-N 0 0 901.227 2.216 10 0 in-vitro KEAERN CCC[C@H](NC(=O)[C@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 ZINC000161711977 562849206 /nfs/dbraw/zinc/84/92/06/562849206.db2.gz BBAWEDCPNXPBQM-WRWQEFDNSA-N 0 0 679.863 2.446 10 0 KEAERN CC(=O)O[C@@H]1C[C@]2(O)[C@H](OC(=O)c3ccccc3)[C@H]3[C@@]4(OC(C)=O)CO[C@H]4C[C@@H](O)[C@]3(C)[C@H](O)[C@@H](OC(C)=O)C(=C1C)C2(C)C ZINC000169670785 571554592 /nfs/dbraw/zinc/55/45/92/571554592.db2.gz WPPPFZJNKLMYBW-GQSBJNLDSA-N 0 0 630.687 2.015 10 0 KEAERN COC(=O)[C@H](Cc1[nH]c(I)nc1I)NC(=O)OC(C)(C)C ZINC000221986765 562879481 /nfs/dbraw/zinc/87/94/81/562879481.db2.gz BLJGRKKJSKVSJK-ZETCQYMHSA-N 0 0 521.093 2.228 10 0 KEAERN O=S(=O)(NCCNS(=O)(=O)c1ccc(I)cc1)c1ccc(I)cc1 ZINC000226855489 572144147 /nfs/dbraw/zinc/14/41/47/572144147.db2.gz PMRPSBDQSISHSC-UHFFFAOYSA-N 0 0 592.218 2.153 10 0 KEAERN C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@H]3C[C@@H](O)[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)C[C@H](O)[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1 ZINC000257362209 572322291 /nfs/dbraw/zinc/32/22/91/572322291.db2.gz NTSBMKIZRSBFTA-FNQLLMIMSA-N 0 0 650.806 2.337 10 0 KEAERN C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@H]4[C@H]3C[C@@H](O)[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)C[C@H](O)[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1 ZINC000257362210 572322284 /nfs/dbraw/zinc/32/22/84/572322284.db2.gz NTSBMKIZRSBFTA-SYAQNULHSA-N 0 0 650.806 2.337 10 0 KEAERN C[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@H]5[C@H]4C[C@@H](O)[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)C3)C[C@@H]2O)C[C@H](O)[C@@H]1O ZINC000257362211 572322297 /nfs/dbraw/zinc/32/22/97/572322297.db2.gz NTSBMKIZRSBFTA-XRIQNUSMSA-N 0 0 650.806 2.337 10 0 KEAERN C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@H]3C[C@@H](O)[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1 ZINC000257362212 572322299 /nfs/dbraw/zinc/32/22/99/572322299.db2.gz NTSBMKIZRSBFTA-YAMNWARWSA-N 0 0 650.806 2.337 10 0 KEAERN Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])cc1NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 ZINC000299863925 562894000 /nfs/dbraw/zinc/89/40/00/562894000.db2.gz QHWIGVDBCGDSQD-URXFXBBRSA-N 0 0 501.543 2.390 10 0 KEAERN CC(C)CN(C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)O[C@@H]1CO[C@@H]2OCC[C@H]12)S(=O)(=O)c1ccc(N)cc1 ZINC000669678981 581097936 /nfs/dbraw/zinc/09/79/36/581097936.db2.gz CJBJHOAVZSMMDJ-RTJMFUJLSA-N 0 0 547.674 2.375 10 0 KEAERN