smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)[C@H]2CC[C@]1(C)[C@@H](OC(=O)/C=C/c1cc(O)c(O)c(O)c1)C2 ZINC000029123827 202181498 /nfs/dbraw/zinc/18/14/98/202181498.db2.gz IMMWANKYSKQCQN-FEAYWXOISA-N 0 0 332.396 3.575 1 10 in-vivo EHCFRN C[C@H]1c2cc(O)c(O)cc2CCN1C(C(F)(F)F)C(F)(F)F ZINC000072171083 203180861 /nfs/dbraw/zinc/18/08/61/203180861.db2.gz ZVVTVMLWCDAWAV-LURJTMIESA-N 0 0 329.240 3.510 1 10 EHCFRN Cn1c2c(c3ccc(Br)cc3c1=O)C(=O)c1ccccc1-2 ZINC000095582048 203763481 /nfs/dbraw/zinc/76/34/81/203763481.db2.gz OXNMWWBLBSNMCG-UHFFFAOYSA-N 0 0 340.176 3.512 1 10 EHCFRN CNC1=NC(=O)C(=Cc2cc(C)n(-c3ccc(F)cc3F)c2C)S1 ZINC000073139558 203257988 /nfs/dbraw/zinc/25/79/88/203257988.db2.gz FNQDRWHMTJGGAC-CHHVJCJISA-N 0 0 347.390 3.562 1 10 EHCFRN COC(=O)c1c(C)c(OC)cc(O)c1CNc1ccc(Cl)cc1 ZINC000028950803 202179509 /nfs/dbraw/zinc/17/95/09/202179509.db2.gz QXLGCOYWUQVBHH-UHFFFAOYSA-N 0 0 335.787 3.761 1 10 EHCFRN Cc1c(O)cc2c3c1OC(C)(C)C[C@H]3c1ccc(O)c(O)c1CC2 ZINC000014724872 560225079 /nfs/dbraw/zinc/22/50/79/560225079.db2.gz VKSWXZSFBSSEFC-AWEZNQCLSA-N 0 0 326.392 3.903 1 10 biogenic,in-vitro EHCFRN COc1ccc(/C=C2\SC(=S)N(C)C2=O)cc1OC1CCCC1 ZINC000029126184 202181790 /nfs/dbraw/zinc/18/17/90/202181790.db2.gz KUIMWRVERMTQQW-GDNBJRDFSA-N 0 0 349.477 3.848 1 10 EHCFRN COc1c(O)c(-c2ccc(O)c(O)c2)c(O)cc1-c1ccc(O)cc1 ZINC000072109059 201174384 /nfs/dbraw/zinc/17/43/84/201174384.db2.gz ATMBBZRMOGOHOQ-UHFFFAOYSA-N 0 0 340.331 3.557 1 10 in-vitro EHCFRN O=c1cccc2n1C[C@@H]1C[C@H]2CN(/N=N/c2ccc(Cl)cc2)C1 ZINC000045319661 202549044 /nfs/dbraw/zinc/54/90/44/202549044.db2.gz SWTPPCDXKFQWFH-OCLJEGOKSA-N 0 0 328.803 3.620 1 10 EHCFRN COc1ccc(/C=C2\SC(c3ccc(OC)cc3)=NC2=O)cc1 ZINC000071318096 203092661 /nfs/dbraw/zinc/09/26/61/203092661.db2.gz YLMMKMOIJVMZTL-WJDWOHSUSA-N 0 0 325.389 3.765 1 10 EHCFRN CN1c2cc(Cl)ccc2C(=O)N2CCc3c4ccccc4[nH]c3[C@H]12 ZINC000095555619 203761670 /nfs/dbraw/zinc/76/16/70/203761670.db2.gz CUKWAUDSKSRKGK-GOSISDBHSA-N 0 0 337.810 3.968 1 10 EHCFRN Nc1nn2c([nH]c(=O)cc2-c2ccccc2)c1NN=C1C=CC(=O)C=C1 ZINC000102448917 204039126 /nfs/dbraw/zinc/03/91/26/204039126.db2.gz NLSRKKJKTCDJPW-DQRAZIAOSA-N 0 0 346.350 3.805 1 10 EHCFRN CN1CC[NH+]([C@H]2Cc3ccccc3Sc3ccc([S-])cc32)CC1 ZINC000022939887 202096171 /nfs/dbraw/zinc/09/61/71/202096171.db2.gz FSMMNOOABRVLIP-KRWDZBQOSA-N 0 0 342.533 3.971 1 10 EHCFRN CCC(=O)N[C@H](c1ccco1)c1cc(Cl)c2c(c1O)NCCC2 ZINC000036380910 202324052 /nfs/dbraw/zinc/32/40/52/202324052.db2.gz RJLYITMFWGKNQN-HNNXBMFYSA-N 0 0 334.803 3.612 1 10 EHCFRN CC1(C)OC(=O)C(N=Nc2ccc(Br)cc2)C(=O)O1 ZINC000102754188 204048863 /nfs/dbraw/zinc/04/88/63/204048863.db2.gz ACIDLJYMHHRICV-PFONDFGASA-N 0 0 327.134 3.569 1 10 EHCFRN CC(C)=CC[C@@]12COc3cc(O)ccc3[C@@H]1Oc1cc(O)c(O)cc12 ZINC000014819575 560226635 /nfs/dbraw/zinc/22/66/35/560226635.db2.gz UCYCRJCXEHJRDP-PMACEKPBSA-N 0 0 340.375 3.924 1 10 biogenic,in-vitro EHCFRN CCC(=O)N[C@@H](c1cccn1C)c1cc(Cl)c2cccnc2c1O ZINC000036380892 202323856 /nfs/dbraw/zinc/32/38/56/202323856.db2.gz MQDUWUKYYLEYCB-MRXNPFEDSA-N 0 0 343.814 3.548 1 10 EHCFRN CCN(CC)c1ccc(/C=C2\C(=O)N(c3ccccn3)N=C2C)cc1 ZINC000073222283 203260256 /nfs/dbraw/zinc/26/02/56/203260256.db2.gz DJAFNHXNDUJWAI-JXAWBTAJSA-N 0 0 334.423 3.734 1 10 EHCFRN Cc1ccc(S(=O)(=O)N=NC2c3ccccc3NC2=O)cc1C ZINC000101930832 204027030 /nfs/dbraw/zinc/02/70/30/204027030.db2.gz QPVNZLKXUDAYEU-VHEBQXMUSA-N 0 0 329.381 3.963 1 10 EHCFRN CC[C@@]1(C)NC(c2ccc3c(c2)OCO3)=C[C@H](c2ccccc2O)N1 ZINC000102864463 204053170 /nfs/dbraw/zinc/05/31/70/204053170.db2.gz SZHICFXLANQKCX-UZLBHIALSA-N 0 0 338.407 3.522 1 10 EHCFRN Cc1ccc(O)c(C2=NN[C@H](c3cccc(Br)c3)C2)c1 ZINC000006041487 201672221 /nfs/dbraw/zinc/67/22/21/201672221.db2.gz ADMQPIIVPXZPMU-AWEZNQCLSA-N 0 0 331.213 3.902 1 10 EHCFRN C[C@H]1Oc2c(c3oc(-c4ccccc4)cc(=O)c3c(O)c2O)C1(C)C ZINC000071295934 203091200 /nfs/dbraw/zinc/09/12/00/203091200.db2.gz BMQYTTWLJMDLLS-SNVBAGLBSA-N 0 0 338.359 3.930 1 10 EHCFRN O=c1ccc([C@@H]2Nc3ccccc3N[C@H]2c2ccc(Cl)cc2)n[nH]1 ZINC000103295635 204072892 /nfs/dbraw/zinc/07/28/92/204072892.db2.gz QNGXZQIGFZUCFF-ROUUACIJSA-N 0 0 338.798 3.743 1 10 EHCFRN O=c1ccc([C@H]2Nc3ccccc3N[C@@H]2c2ccc(Cl)cc2)n[nH]1 ZINC000103295637 204073450 /nfs/dbraw/zinc/07/34/50/204073450.db2.gz QNGXZQIGFZUCFF-QZTJIDSGSA-N 0 0 338.798 3.743 1 10 EHCFRN CC[C@]1(C)NC(c2ccc3c(c2)OCO3)=C[C@H](c2ccccc2O)N1 ZINC000102864465 204053519 /nfs/dbraw/zinc/05/35/19/204053519.db2.gz SZHICFXLANQKCX-OXQOHEQNSA-N 0 0 338.407 3.522 1 10 EHCFRN COc1cc2c(cc1O)[C@H](c1cc(O)c(O)c(OC)c1)[C@@H](C)[C@@H](C)C2 ZINC000072108563 203162210 /nfs/dbraw/zinc/16/22/10/203162210.db2.gz JXDLWXZAEIQIQO-ADWYPQAOSA-N 0 0 344.407 3.781 1 10 in-vitro EHCFRN CN(C)c1ccc(/C=C/c2ccc(OC[C@@H](CO)C[18F])cc2)cc1 ZINC000101485480 219129130 /nfs/dbraw/zinc/12/91/30/219129130.db2.gz DOBWIGMMBODBND-YKZLAJCTSA-N 0 0 328.418 3.880 1 10 EHCFRN CCC(=O)N[C@H](c1cccn1C)c1cc(Cl)c2cccnc2c1O ZINC000038142069 213202676 /nfs/dbraw/zinc/20/26/76/213202676.db2.gz MQDUWUKYYLEYCB-INIZCTEOSA-N 0 0 343.814 3.548 1 10 EHCFRN CCOC(=O)[C@H]1Nc2ccc(OC(F)(F)F)cc2[C@@H]2C=CC[C@@H]21 ZINC000169299739 528096675 /nfs/dbraw/zinc/09/66/75/528096675.db2.gz YEOCARBJULMLJM-SUNKGSAMSA-N 0 0 327.302 3.602 1 10 EHCFRN O=C1c2ccccc2C(=O)c2c3nc(-c4ccccc4O)[nH]c3ccc21 ZINC000066073782 215006191 /nfs/dbraw/zinc/00/61/91/215006191.db2.gz PXQACXGBBNTXJM-UHFFFAOYSA-N 0 0 340.338 3.711 1 10 EHCFRN O=c1ccc([C@@H]2Nc3ccccc3N[C@@H]2c2ccc(Cl)cc2)n[nH]1 ZINC000103295633 219285203 /nfs/dbraw/zinc/28/52/03/219285203.db2.gz QNGXZQIGFZUCFF-MSOLQXFVSA-N 0 0 338.798 3.743 1 10 EHCFRN COc1ccccc1C(=O)N=NC1C(=O)Nc2ccc([N+](=O)[O-])cc21 ZINC000101854634 219166867 /nfs/dbraw/zinc/16/68/67/219166867.db2.gz UHLDAQBFRZVHJW-VHEBQXMUSA-N 0 0 340.295 3.714 1 10 EHCFRN COc1cc(C=O)cc2c(C)c(-c3cc(O)c(O)c(OC)c3)oc21 ZINC000014649994 291002027 /nfs/dbraw/zinc/00/20/27/291002027.db2.gz OCUCABXDCOOETO-UHFFFAOYSA-N 0 0 328.320 3.649 1 10 biogenic,in-vitro EHCFRN CN(C(=O)c1ccccc1)c1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000005843976 210547427 /nfs/dbraw/zinc/54/74/27/210547427.db2.gz LNOQVWKCKYDUIJ-UHFFFAOYSA-N 0 0 341.366 3.739 1 10 EHCFRN C[C@@H]1c2cc(O)c(O)cc2CCN1C(C(F)(F)F)C(F)(F)F ZINC000072171082 216062787 /nfs/dbraw/zinc/06/27/87/216062787.db2.gz ZVVTVMLWCDAWAV-ZCFIWIBFSA-N 0 0 329.240 3.510 1 10 EHCFRN O=C1c2ccccc2C(=O)c2c3nc(-c4ccc(O)cc4)[nH]c3ccc21 ZINC000066073784 215007025 /nfs/dbraw/zinc/00/70/25/215007025.db2.gz QNKQRHGAMGCRIT-UHFFFAOYSA-N 0 0 340.338 3.711 1 10 EHCFRN CC[C@]1(C)NC(c2ccc3c(c2)OCO3)=C[C@@H](c2ccccc2O)N1 ZINC000102864461 219236943 /nfs/dbraw/zinc/23/69/43/219236943.db2.gz SZHICFXLANQKCX-OXJNMPFZSA-N 0 0 338.407 3.522 1 10 EHCFRN CCOC(=O)[C@@H]1Nc2ccc(OC(F)(F)F)cc2[C@@H]2C=CC[C@H]21 ZINC000013109228 211521542 /nfs/dbraw/zinc/52/15/42/211521542.db2.gz YEOCARBJULMLJM-JTNHKYCSSA-N 0 0 327.302 3.602 3 10 EHCFRN CC(C)[C@H]1N=C(c2ccc3c(c2)OCO3)C[C@H](c2ccccc2O)N1 ZINC000004729607 210263370 /nfs/dbraw/zinc/26/33/70/210263370.db2.gz ONXPZFWAQCUISZ-UZLBHIALSA-N 0 0 338.407 3.627 3 10 EHCFRN CCOC(=O)c1sc2nc(-c3cccc(OC)c3)ccc2c1N ZINC000095605861 218445647 /nfs/dbraw/zinc/44/56/47/218445647.db2.gz JPCLGXJDFJCDNY-UHFFFAOYSA-N 0 0 328.393 3.731 1 10 EHCFRN O=c1ccc([C@H]2Nc3ccccc3N[C@H]2c2ccc(Cl)cc2)n[nH]1 ZINC000103295640 219285674 /nfs/dbraw/zinc/28/56/74/219285674.db2.gz QNGXZQIGFZUCFF-ZWKOTPCHSA-N 0 0 338.798 3.743 1 10 EHCFRN CC(C)CNC(=O)[C@@H]1Nc2ccc(C(F)(F)F)cc2[C@@H]2C=CC[C@@H]21 ZINC000169301981 528055086 /nfs/dbraw/zinc/05/50/86/528055086.db2.gz LBADWXJWSCBMAL-DVOMOZLQSA-N 0 0 338.373 3.931 3 10 EHCFRN CN1CCc2cc(OCCCF)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3 ZINC000066074308 215006596 /nfs/dbraw/zinc/00/65/96/215006596.db2.gz SMRWXTZCUTYMQO-MRXNPFEDSA-N 0 0 343.398 3.588 1 10 EHCFRN c1cc2n(c1CCc1ccccc1)Cc1cnnn1-c1ccccc1-2 ZINC000061942383 214688418 /nfs/dbraw/zinc/68/84/18/214688418.db2.gz IXTFEBNLJGEKPC-UHFFFAOYSA-N 0 0 326.403 3.883 3 10 EHCFRN Oc1ccc(O)c(-c2cnc3[nH]cc(-c4ccc(O)c(O)c4)c3c2)c1 ZINC000103225158 219272673 /nfs/dbraw/zinc/27/26/73/219272673.db2.gz BIAXUZOPKUTHPY-UHFFFAOYSA-N 0 0 334.331 3.719 1 10 EHCFRN Cc1ccc(S(=O)(=O)N=NC2c3ccccc3NC2=O)cc1C ZINC000013130498 211525687 /nfs/dbraw/zinc/52/56/87/211525687.db2.gz QPVNZLKXUDAYEU-HNENSFHCSA-N 0 0 329.381 3.963 1 10 EHCFRN CN1c2ccc(Cl)cc2C(=O)N2CCc3c4ccccc4[nH]c3[C@@H]12 ZINC000095555950 218436268 /nfs/dbraw/zinc/43/62/68/218436268.db2.gz YPANHQUQZMGGSB-SFHVURJKSA-N 0 0 337.810 3.968 1 10 EHCFRN NC(=O)NCc1ccc(Nc2ccnc3cc(Cl)ccc32)cc1O ZINC000103215250 219271951 /nfs/dbraw/zinc/27/19/51/219271951.db2.gz IQYIAJRMJBFLAC-UHFFFAOYSA-N 0 0 342.786 3.506 1 10 EHCFRN CN1CC[NH+]([C@@H]2Cc3ccccc3Sc3ccc([S-])cc32)CC1 ZINC000022939885 212337953 /nfs/dbraw/zinc/33/79/53/212337953.db2.gz FSMMNOOABRVLIP-QGZVFWFLSA-N 0 0 342.533 3.971 1 10 EHCFRN CN(C)/C=C/c1c2ccccc2nc2c1C(=O)c1ccccc1C2=O ZINC000049769770 214031667 /nfs/dbraw/zinc/03/16/67/214031667.db2.gz UYOCJURIBHUERU-VAWYXSNFSA-N 0 0 328.371 3.543 1 10 EHCFRN NC(=O)N[C@H](c1c[nH]c2ccccc21)c1c(O)ccc2ccccc21 ZINC000098082293 219081155 /nfs/dbraw/zinc/08/11/55/219081155.db2.gz UPEUMLVXHCJAEY-LJQANCHMSA-N 0 0 331.375 3.784 1 10 EHCFRN O=C1c2ccccc2-c2c1c1c(n2Cc2ccccn2)CCCC1=O ZINC000073312049 216376391 /nfs/dbraw/zinc/37/63/91/216376391.db2.gz QQAGNKOXTYBSNU-UHFFFAOYSA-N 0 0 328.371 3.662 1 10 EHCFRN Cc1c(C=O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1 ZINC000096928416 218900891 /nfs/dbraw/zinc/90/08/91/218900891.db2.gz LMHQKZVIOJYAMI-UHFFFAOYSA-N 0 0 339.416 3.669 1 10 EHCFRN CC(C)[C@@H]1N=C(c2ccc3c(c2)OCO3)C[C@@H](c2ccccc2O)N1 ZINC000004729605 210262373 /nfs/dbraw/zinc/26/23/73/210262373.db2.gz ONXPZFWAQCUISZ-OXJNMPFZSA-N 0 0 338.407 3.627 3 10 EHCFRN CC[C@@]1(C)N=C(c2ccc3c(c2)OCO3)C[C@H](c2ccccc2O)N1 ZINC000004729733 210263062 /nfs/dbraw/zinc/26/30/62/210263062.db2.gz WZZIWDXHFLCAFY-UZLBHIALSA-N 0 0 338.407 3.771 3 10 aggregator EHCFRN Cc1cc(C2=NN(C(=O)c3ccncc3)[C@@H](c3ccco3)C2)ccc1O ZINC000035013080 213004313 /nfs/dbraw/zinc/00/43/13/213004313.db2.gz PLLXGIICUJSWCR-QGZVFWFLSA-N 0 0 347.374 3.680 1 10 EHCFRN CCCOCc1cc(O)c(O)c(Br)c1Br ZINC000013450402 211559055 /nfs/dbraw/zinc/55/90/55/211559055.db2.gz QHXQEXISFHGPRE-UHFFFAOYSA-N 0 0 340.011 3.549 1 10 EHCFRN CCOC(=O)[C@H]1Nc2ccc(OC(F)(F)F)cc2[C@@H]2C=CC[C@H]21 ZINC000013109230 211520701 /nfs/dbraw/zinc/52/07/01/211520701.db2.gz YEOCARBJULMLJM-GYSYKLTISA-N 0 0 327.302 3.602 1 10 EHCFRN O=C1c2ccc3ccccc3c2C(=O)[C@@H]1c1cc(=O)c2ccccc2[nH]1 ZINC000004115372 210122939 /nfs/dbraw/zinc/12/29/39/210122939.db2.gz USLSQKYMBMSUSM-HXUWFJFHSA-N 0 0 339.350 3.844 1 10 EHCFRN C[C@H](CO)c1cc2c(c(O)c1O)[C@@]1(C)CCCC(C)(C)[C@H]1CC2=O ZINC000095910291 291003540 /nfs/dbraw/zinc/00/35/40/291003540.db2.gz YNCLENYSOZNFFY-PLTJGGDTSA-N 0 0 332.440 3.864 1 10 biogenic,in-vitro EHCFRN Oc1cc2c(cc1O)CCC(c1cc(O)c(O)c3c(O)cccc13)=C2 ZINC000085569228 291004044 /nfs/dbraw/zinc/00/40/44/291004044.db2.gz BQWLISRQRJLFLR-UHFFFAOYSA-N 0 0 336.343 3.855 1 10 biogenic,in-vitro EHCFRN COc1ccc(C=C2SC(c3cccc(C(C)=O)c3)=NC2=O)cc1 ZINC000071329903 215762901 /nfs/dbraw/zinc/76/29/01/215762901.db2.gz YEZORZFUHQGQBP-YVLHZVERSA-N 0 0 337.400 3.959 1 10 EHCFRN CC1(C)C=Cc2c(ccc(C(=O)CCc3ccc(O)c(O)c3)c2O)O1 ZINC000014557864 211744241 /nfs/dbraw/zinc/74/42/41/211744241.db2.gz VPFUWHKTPYPNGT-UHFFFAOYSA-N 0 0 340.375 3.803 1 10 EHCFRN CN1c2ccccc2C(=O)N2CCc3c4cc(Cl)ccc4[nH]c3[C@@H]12 ZINC000038493459 213211131 /nfs/dbraw/zinc/21/11/31/213211131.db2.gz JRFFOXJCEIYNGB-SFHVURJKSA-N 0 0 337.810 3.968 1 10 EHCFRN Nc1nn2c([nH]c(=O)cc2C(F)(F)F)c1N=Nc1cccc(F)c1 ZINC000102642273 219217514 /nfs/dbraw/zinc/21/75/14/219217514.db2.gz FDBJTLYIYOVPFQ-MRCUWXFGSA-N 0 0 340.240 3.590 1 10 EHCFRN CC(C)c1cc2c(c(O)c1O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@@H](O)C2=O ZINC000103212071 219270122 /nfs/dbraw/zinc/27/01/22/219270122.db2.gz DLFBGJCOHIZRGA-CMKODMSKSA-N 0 0 332.440 3.862 1 10 EHCFRN COc1cc2c(c3oc4cc(O)c(O)cc4c(=O)c13)C=CC(C)(C)O2 ZINC000014780249 560226209 /nfs/dbraw/zinc/22/62/09/560226209.db2.gz CSVZNKKSWFXPMC-UHFFFAOYSA-N 0 0 340.331 3.550 1 10 biogenic,in-vitro EHCFRN CCOC(=O)/C=C\c1ccc(O)c2c1C=Cc1cc(O)c(O)cc1O2 ZINC000095919070 291000147 /nfs/dbraw/zinc/00/01/47/291000147.db2.gz WIXDFLWXLUYIGH-YVMONPNESA-N 0 0 340.331 3.656 1 10 biogenic,in-vitro EHCFRN CC(C)=CCOc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O ZINC000005940186 560203799 /nfs/dbraw/zinc/20/37/99/560203799.db2.gz AIEGEPAELPMAPY-UHFFFAOYSA-N 0 0 338.359 3.527 1 10 biogenic,in-vitro EHCFRN CC(C)CNC(=O)[C@H]1Nc2ccc(C(F)(F)F)cc2[C@@H]2C=CC[C@@H]21 ZINC000169301983 528059474 /nfs/dbraw/zinc/05/94/74/528059474.db2.gz LBADWXJWSCBMAL-WWGRRREGSA-N 0 0 338.373 3.931 1 10 EHCFRN CC[C@]1(C)N=C(c2ccc3c(c2)OCO3)C[C@H](c2ccccc2O)N1 ZINC000004729734 210262619 /nfs/dbraw/zinc/26/26/19/210262619.db2.gz WZZIWDXHFLCAFY-OXQOHEQNSA-N 0 0 338.407 3.771 3 10 aggregator EHCFRN Cc1c(/N=N\c2ccc(N(C)C)cc2)c(=O)n(-c2ccccc2)n1C ZINC000102589393 219211867 /nfs/dbraw/zinc/21/18/67/219211867.db2.gz RYZZYWRGQJBHQF-MRCUWXFGSA-N 0 0 335.411 3.966 1 10 EHCFRN CC(C)=CCc1cc2c(cc1O)O[C@H]1c3ccc(O)c(O)c3OC[C@@H]21 ZINC000036375372 213092046 /nfs/dbraw/zinc/09/20/46/213092046.db2.gz SZNSHIQLQZDXHP-LIRRHRJNSA-N 0 0 340.375 3.922 1 10 EHCFRN CCNC1=NC(=O)C(=Cc2cc(C)n(-c3ccccc3F)c2C)S1 ZINC000073245005 216367768 /nfs/dbraw/zinc/36/77/68/216367768.db2.gz AOCWIBMEFNWUKL-YBEGLDIGSA-N 0 0 343.427 3.813 1 10 EHCFRN CCOC(=O)c1c2c(nnc1-c1ccccc1)-c1ccccc1C2=O ZINC000013743544 211628016 /nfs/dbraw/zinc/62/80/16/211628016.db2.gz JYUVJMYEGXFLJW-UHFFFAOYSA-N 0 0 330.343 3.532 1 10 EHCFRN CN(C)c1ccc(/C=C/c2ccc(OC[C@H](CO)C[18F])cc2)cc1 ZINC000101485486 219129020 /nfs/dbraw/zinc/12/90/20/219129020.db2.gz DOBWIGMMBODBND-YAVROFFDSA-N 0 0 328.418 3.880 1 10 EHCFRN O=C(c1n[nH]c2ccccc21)c1ccccc1NCc1ccncc1 ZINC000040395272 213297480 /nfs/dbraw/zinc/29/74/80/213297480.db2.gz DRRAMGVRTONFNA-UHFFFAOYSA-N 0 0 328.375 3.801 1 10 EHCFRN CC1=CC(=NNc2ccc(S(=O)(=O)N3CCCC3)cc2)C(=O)C=C1 ZINC000013123973 211524140 /nfs/dbraw/zinc/52/41/40/211524140.db2.gz QPHMQXKZHXWDTK-HNENSFHCSA-N 0 0 345.424 3.901 1 10 EHCFRN CN(C)C(=O)c1ccc(NN=C2C(=O)Nc3ccccc3C2=O)cc1 ZINC000254071294 244042398 /nfs/dbraw/zinc/04/23/98/244042398.db2.gz SPTQSDYRXKGNOC-UHFFFAOYSA-N 0 0 336.351 3.763 1 10 EHCFRN CC(C)[C@H]1N=C(c2ccc3c(c2)OCO3)C[C@@H](c2ccccc2O)N1 ZINC000004729602 210262398 /nfs/dbraw/zinc/26/23/98/210262398.db2.gz ONXPZFWAQCUISZ-JXFKEZNVSA-N 0 0 338.407 3.627 3 10 EHCFRN O=C1c2ccc3ccccc3c2C(=O)[C@H]1c1cc(=O)c2ccccc2[nH]1 ZINC000004123889 210126764 /nfs/dbraw/zinc/12/67/64/210126764.db2.gz USLSQKYMBMSUSM-FQEVSTJZSA-N 0 0 339.350 3.844 1 10 EHCFRN CC(C)c1c(O)c(O)c2c(c1O)C(=O)C[C@H]1C(C)(C)C(=O)CC[C@]21C ZINC000014774104 290999078 /nfs/dbraw/zinc/99/90/78/290999078.db2.gz CZIBUABEIQOGMV-YBTHPKLGSA-N 0 0 346.423 3.776 1 10 biogenic,in-vitro EHCFRN COc1ccc([C@H]2O[C@H](c3ccc(O)c(O)c3)[C@@H](C)[C@@H]2C)cc1O ZINC000014727701 291002548 /nfs/dbraw/zinc/00/25/48/291002548.db2.gz XEYABMSDSCEFHX-GTXVLXIYSA-N 0 0 330.380 3.897 1 10 biogenic,in-vitro EHCFRN CC1(C)OC(=O)C(N=Nc2ccc(Br)cc2)C(=O)O1 ZINC000101742052 219160982 /nfs/dbraw/zinc/16/09/82/219160982.db2.gz ACIDLJYMHHRICV-CCEZHUSRSA-N 0 0 327.134 3.569 1 10 EHCFRN CN1c2ccccc2C(=O)N2CCc3c4cc(Cl)ccc4[nH]c3[C@H]12 ZINC000038493458 213211499 /nfs/dbraw/zinc/21/14/99/213211499.db2.gz JRFFOXJCEIYNGB-GOSISDBHSA-N 0 0 337.810 3.968 1 10 EHCFRN C[C@H](CO)c1cc2c(c(O)c1O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2=O ZINC000086004593 217688542 /nfs/dbraw/zinc/68/85/42/217688542.db2.gz YNCLENYSOZNFFY-SZELWCTASA-N 0 0 332.440 3.864 1 10 EHCFRN COc1ccc2c(c1O)CN(C)c1c-2ccc2cc3c(cc21)OCO3 ZINC000040950509 537024285 /nfs/dbraw/zinc/02/42/85/537024285.db2.gz XOZGXSFWTIOAHY-UHFFFAOYSA-N 0 0 335.359 3.900 1 10 EHCFRN CC(C)CNC(=O)[C@H]1Nc2ccc(C(F)(F)F)cc2[C@H]2C=CC[C@@H]21 ZINC000059932945 214625470 /nfs/dbraw/zinc/62/54/70/214625470.db2.gz LBADWXJWSCBMAL-XEZPLFJOSA-N 0 0 338.373 3.931 1 10 EHCFRN CCN(CC)C(=S)N=NC1c2ccccc2N(CN(C)C)C1=O ZINC000101030297 219114601 /nfs/dbraw/zinc/11/46/01/219114601.db2.gz RPSBGUOAJWDQNX-ISLYRVAYSA-N 0 0 333.461 3.576 1 10 EHCFRN CCOc1ccc2[nH]c(C3C(=O)c4ccccc4C3=O)cc(=O)c2c1 ZINC000101916050 219172670 /nfs/dbraw/zinc/17/26/70/219172670.db2.gz PGSAWODWTFKUEG-UHFFFAOYSA-N 0 0 333.343 3.502 1 10 EHCFRN Cc1cc(C2=NN(C(=O)c3ccncc3)[C@H](c3ccco3)C2)ccc1O ZINC000035013082 213004196 /nfs/dbraw/zinc/00/41/96/213004196.db2.gz PLLXGIICUJSWCR-KRWDZBQOSA-N 0 0 347.374 3.680 1 10 EHCFRN CCN(CC)C(=S)N=NC1c2ccccc2N(CN(C)C)C1=O ZINC000028526499 212622522 /nfs/dbraw/zinc/62/25/22/212622522.db2.gz RPSBGUOAJWDQNX-ZCXUNETKSA-N 0 0 333.461 3.576 1 10 EHCFRN NC(=S)N=NC1c2ccccc2N(Cc2ccc(F)cc2)C1=O ZINC000101702698 219157701 /nfs/dbraw/zinc/15/77/01/219157701.db2.gz JLJNYCOTJDVCSB-FMQUCBEESA-N 0 0 328.372 3.862 1 10 EHCFRN CC1(C)CCC[C@]2(C)c3c(oc4c3cc(O)c(O)c4C(N)=O)CC[C@@H]12 ZINC000066251495 215026416 /nfs/dbraw/zinc/02/64/16/215026416.db2.gz DMLBHPHELLAETA-RBZFPXEDSA-N 0 0 343.423 3.973 1 10 EHCFRN Oc1ccc(-c2c[nH]c3ncc(-c4ccc(O)c(O)c4)cc23)cc1O ZINC000103225161 219272418 /nfs/dbraw/zinc/27/24/18/219272418.db2.gz CJTAMMDFIMBFDQ-UHFFFAOYSA-N 0 0 334.331 3.719 1 10 EHCFRN COC(=O)c1c(C)c(OC)cc(O)c1CNc1cccc(Cl)c1 ZINC000028950804 212644967 /nfs/dbraw/zinc/64/49/67/212644967.db2.gz DSKPODLDFXLTPF-UHFFFAOYSA-N 0 0 335.787 3.761 1 10 EHCFRN O=C1c2ccccc2C(=O)c2c3nc(-c4cccc(O)c4)[nH]c3ccc21 ZINC000066073783 215007086 /nfs/dbraw/zinc/00/70/86/215007086.db2.gz JXSAPDKRKSXFLK-UHFFFAOYSA-N 0 0 340.338 3.711 1 10 EHCFRN O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccccc1Br ZINC000049802853 214032416 /nfs/dbraw/zinc/03/24/16/214032416.db2.gz BLBIAYPHFDTXAX-SOFGYWHQSA-N 0 0 334.169 3.512 1 10 EHCFRN Cc1ccc(C(=O)Nc2cccc(C(=O)C(=O)c3ccccn3)c2)cc1 ZINC000066258283 215028305 /nfs/dbraw/zinc/02/83/05/215028305.db2.gz QIDANWKMRYXCIJ-UHFFFAOYSA-N 0 0 344.370 3.708 1 10 EHCFRN CCCOCc1cc(Br)c(O)c(O)c1Br ZINC000040845245 213393803 /nfs/dbraw/zinc/39/38/03/213393803.db2.gz KTJLBYXJBGMZCY-UHFFFAOYSA-N 0 0 340.011 3.549 1 10 EHCFRN CCOC(=O)[C@@H]1Nc2ccc(OC(F)(F)F)cc2[C@@H]2C=CC[C@@H]21 ZINC000169299738 527915353 /nfs/dbraw/zinc/91/53/53/527915353.db2.gz YEOCARBJULMLJM-UHIISALHSA-N 0 0 327.302 3.602 3 10 EHCFRN CC[C@@]1(C)NC(c2ccc3c(c2)OCO3)=C[C@@H](c2ccccc2O)N1 ZINC000102864457 219236798 /nfs/dbraw/zinc/23/67/98/219236798.db2.gz SZHICFXLANQKCX-JXFKEZNVSA-N 0 0 338.407 3.522 1 10 EHCFRN Nc1ccc(CN2C(=O)c3cccc4c(Cl)ccc(c43)C2=O)cc1 ZINC000103254215 219276492 /nfs/dbraw/zinc/27/64/92/219276492.db2.gz QWKVHCPYFCKAQQ-UHFFFAOYSA-N 0 0 336.778 3.872 1 10 EHCFRN O=C(Nc1cccc(C(=O)C(=O)c2ccccn2)c1)c1ccc(F)cc1 ZINC000066251920 215026221 /nfs/dbraw/zinc/02/62/21/215026221.db2.gz BSDRZEMIISFQSU-UHFFFAOYSA-N 0 0 348.333 3.539 1 10 EHCFRN CCC(=O)N[C@@H](c1ccco1)c1cc(Cl)c2c(c1O)NCCC2 ZINC000038142073 213202919 /nfs/dbraw/zinc/20/29/19/213202919.db2.gz RJLYITMFWGKNQN-OAHLLOKOSA-N 0 0 334.803 3.612 1 10 EHCFRN Oc1ccc(-c2cnc3[nH]cc(-c4ccc(O)c(O)c4)c3c2)c(O)c1 ZINC000103225155 219272926 /nfs/dbraw/zinc/27/29/26/219272926.db2.gz DCIOFUJXGPQSRS-UHFFFAOYSA-N 0 0 334.331 3.719 1 10 EHCFRN CCn1c2ccccc2c2c1[C@H]1N(C)c3ccccc3C(=O)N1CC2 ZINC000064235786 132806343 /nfs/dbraw/zinc/80/63/43/132806343.db2.gz VLWAGBKSSXYAAU-FQEVSTJZSA-N 0 0 331.419 3.808 1 10 EHCFRN