smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@](O)(c1ccccc1)[C@H]1[C@H](c2ccccc2)N1Cc1ccccc1 ZINC000004742972 210265950 /nfs/dbraw/zinc/26/59/50/210265950.db2.gz XROUXDULVYPFKP-DVZSQSHLSA-N 0 0 329.443 4.520 40 0 EJABRN Cc1nn(-c2ccc(Cl)cc2)c2oc(=O)cc(-c3ccccc3)c12 ZINC000006796400 201697675 /nfs/dbraw/zinc/69/76/75/201697675.db2.gz VLARWKZIQZJNHE-UHFFFAOYSA-N 0 0 336.778 4.608 40 0 EJABRN Cc1ccc(O[C@H](C)C(=O)N[C@H](C)c2ccc(C)c(C)c2)c(C)c1 ZINC000059351398 214616874 /nfs/dbraw/zinc/61/68/74/214616874.db2.gz GCHCJIDKUSZWDW-QZTJIDSGSA-N 0 0 325.452 4.565 40 0 EJABRN Cc1ccc(C)c([C@@H](C)NC(=O)[C@H](C)Oc2ccc(Cl)c(C)c2)c1 ZINC000059351508 214618041 /nfs/dbraw/zinc/61/80/41/214618041.db2.gz VFKAWBBXAXPGPZ-CVEARBPZSA-N 0 0 345.870 4.910 40 0 EJABRN CC[C@@H](Oc1ccc(C)cc1)C(=O)N[C@@H](C)c1ccc(C)cc1C ZINC000059351647 214618077 /nfs/dbraw/zinc/61/80/77/214618077.db2.gz JJFXYNZMTVTFEL-FXAWDEMLSA-N 0 0 325.452 4.647 40 0 EJABRN O=C(Nc1nc2c(s1)CCCC2)c1c(Cl)cccc1Cl ZINC000004558820 210221148 /nfs/dbraw/zinc/22/11/48/210221148.db2.gz SFJJSVPHHYFZKN-UHFFFAOYSA-N 0 0 327.236 4.581 40 0 EJABRN CCOc1ccc(-c2nc(N)cc(Nc3cccc(Cl)c3)n2)cc1 ZINC000049468046 214010080 /nfs/dbraw/zinc/01/00/80/214010080.db2.gz HBOUXHMXSBPOKU-UHFFFAOYSA-N 0 0 340.814 4.522 40 0 EJABRN O=C1OC(c2ccccc2)=N/C1=C\c1ccc(-c2ccc(Cl)cc2)o1 ZINC000004471449 210194575 /nfs/dbraw/zinc/19/45/75/210194575.db2.gz CLYIHGVZJISACY-ATVHPVEESA-N 0 0 349.773 4.945 40 0 EJABRN O=C(N[C@@H]1C[C@H]2CC[C@@H]1C2)c1ccc(CSc2ccccc2)cc1 ZINC000004363176 210180344 /nfs/dbraw/zinc/18/03/44/210180344.db2.gz RQTSUNXDAHITAQ-ILZDJORESA-N 0 0 337.488 4.897 40 0 EJABRN CCc1nc2sc(C)c(C)c2c(SCC(=O)c2ccccc2)n1 ZINC000004240963 210149742 /nfs/dbraw/zinc/14/97/42/210149742.db2.gz KGHHJAYYKCKXCS-UHFFFAOYSA-N 0 0 342.489 4.846 40 0 EJABRN Cc1cc2nc(-c3ccc(N)c(Cl)c3)oc2c(Br)c1 ZINC000045954140 213768208 /nfs/dbraw/zinc/76/82/08/213768208.db2.gz XFVQWTYKTSDDIZ-UHFFFAOYSA-N 0 0 337.604 4.801 40 0 EJABRN Clc1cc(Cl)c2c(c1)CCc1ccccc1[C@H]2n1ccnc1 ZINC000003783800 210075585 /nfs/dbraw/zinc/07/55/85/210075585.db2.gz MPTJIDOGFUQSQH-GOSISDBHSA-N 0 0 329.230 4.926 40 0 world EJABRN CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1cccc(Cl)c1Cl ZINC000044946400 213683583 /nfs/dbraw/zinc/68/35/83/213683583.db2.gz GEYXMRBIZSZQMP-AWEZNQCLSA-N 0 0 342.197 4.929 40 0 EJABRN CC[C@H](Oc1cccc(C)c1C)C(=O)N[C@@H](C)c1ccc(C)cc1 ZINC000044849556 213651821 /nfs/dbraw/zinc/65/18/21/213651821.db2.gz MODVMAMWKMOTAA-HKUYNNGSSA-N 0 0 325.452 4.647 40 0 EJABRN COc1ccccc1CC(=O)Nc1ccc2[nH]c3ccccc3c2c1 ZINC000044781800 213647582 /nfs/dbraw/zinc/64/75/82/213647582.db2.gz FKPINAQRLMVQIT-UHFFFAOYSA-N 0 0 330.387 4.511 40 0 EJABRN C[C@@H](O)c1cccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1 ZINC000016576750 201975797 /nfs/dbraw/zinc/97/57/97/201975797.db2.gz RDAXXZAPSGSSHR-SECBINFHSA-N 0 0 341.263 4.856 40 0 EJABRN Cc1ccccc1-c1c2nccc(-c3ccc(F)cc3F)c2cc[n+]1[O-] ZINC000068245463 215292513 /nfs/dbraw/zinc/29/25/13/215292513.db2.gz BSZQSLWNMVTKJT-UHFFFAOYSA-N 0 0 348.352 4.789 40 0 EJABRN CC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2cccs2)N3)C1 ZINC000017085840 201986067 /nfs/dbraw/zinc/98/60/67/201986067.db2.gz ILUKGCHBTXYZLP-BMIGLBTASA-N 0 0 346.521 4.815 40 0 EJABRN O=C(Cc1cccc(-c2nc3ccccc3s2)c1)N1CCCCC1 ZINC000041127635 213421060 /nfs/dbraw/zinc/42/10/60/213421060.db2.gz GTXUJZLBFCKYQH-UHFFFAOYSA-N 0 0 336.460 4.518 40 0 EJABRN Cc1ccc(NC(=O)[C@@H](C)Oc2cc(C)c(Cl)c(C)c2)c(C)c1 ZINC000040913168 213398940 /nfs/dbraw/zinc/39/89/40/213398940.db2.gz ZEFWWPJDWVBEBA-OAHLLOKOSA-N 0 0 331.843 4.980 40 0 EJABRN COc1ccc(OC(=O)CCCOc2ccc(C(C)(C)C)cc2)cc1 ZINC000001904072 209804269 /nfs/dbraw/zinc/80/42/69/209804269.db2.gz YKCYLSYDWWSUPA-UHFFFAOYSA-N 0 0 342.435 4.757 40 0 EJABRN Cc1cc(=O)n([C@H](C)Cc2ccccc2)n1[C@@H](C)Cc1ccccc1 ZINC000001710582 209784560 /nfs/dbraw/zinc/78/45/60/209784560.db2.gz WSNZBSJULJWCGD-ZWKOTPCHSA-N 0 0 334.463 4.566 40 0 EJABRN O[C@@H](c1ccc(Cl)c(Cl)c1)c1ccccc1Br ZINC000040260238 213284780 /nfs/dbraw/zinc/28/47/80/213284780.db2.gz ARKIOCDQBQGVSK-ZDUSSCGKSA-N 0 0 332.024 4.838 40 0 EJABRN COc1cc(Cl)c2c3c(c(C(=O)c4ccccc4)oc31)CCC2 ZINC000001617826 209768709 /nfs/dbraw/zinc/76/87/09/209768709.db2.gz LUSUOFLYFYBVPL-UHFFFAOYSA-N 0 0 326.779 4.815 40 0 EJABRN c1ccc(OCCOCCOc2ccccc2-c2ccccc2)cc1 ZINC000001596195 209764481 /nfs/dbraw/zinc/76/44/81/209764481.db2.gz ZGAZNHIYXMONDK-UHFFFAOYSA-N 0 0 334.415 4.828 40 0 EJABRN CCOc1ccc([C@@H](CC)c2cc3c(cc2OCC)OCO3)cc1 ZINC000001586957 209763093 /nfs/dbraw/zinc/76/30/93/209763093.db2.gz YHWKXFZGLAMVAL-MRXNPFEDSA-N 0 0 328.408 4.755 40 0 EJABRN CC(C)(C)OC(=O)N1CCC(COc2ccc(Cl)cc2F)CC1 ZINC000039954032 213245257 /nfs/dbraw/zinc/24/52/57/213245257.db2.gz JVOOSTXYIUDLHU-UHFFFAOYSA-N 0 0 343.826 4.505 40 0 EJABRN CC[C@@H]1CCCCN1C(=O)c1cc(Br)c(C)c(C)c1C ZINC000001448387 209750403 /nfs/dbraw/zinc/75/04/03/209750403.db2.gz MJDPIJBCDZQBDY-CQSZACIVSA-N 0 0 338.289 4.779 40 0 EJABRN COc1cccc(NC(=O)[C@@H](C)Oc2cc(C)ccc2C(C)C)c1 ZINC000069634215 215512061 /nfs/dbraw/zinc/51/20/61/215512061.db2.gz BNXBUVQSVUJHTI-OAHLLOKOSA-N 0 0 327.424 4.533 40 0 EJABRN Cc1nccn1Cc1ccc(C(=O)Nc2ccccc2C(C)C)cc1 ZINC000038856760 213228541 /nfs/dbraw/zinc/22/85/41/213228541.db2.gz GUQHYZCJKRGPRN-UHFFFAOYSA-N 0 0 333.435 4.616 40 0 EJABRN CC[C@@H](NC(=O)c1ccc(Br)cc1)c1ccc(C)cc1 ZINC000038771179 213225440 /nfs/dbraw/zinc/22/54/40/213225440.db2.gz AFFBOSBAAKJFGF-MRXNPFEDSA-N 0 0 332.241 4.639 40 0 EJABRN CC[C@H](Oc1cccc2ccccc21)C(=O)NCCCc1ccccc1 ZINC000038754155 213223742 /nfs/dbraw/zinc/22/37/42/213223742.db2.gz VXEVDBVCFOMLAT-NRFANRHFSA-N 0 0 347.458 4.746 40 0 EJABRN CC[C@@H](Oc1cccc2ccccc21)C(=O)N1c2ccccc2C[C@@H]1C ZINC000020042030 202030380 /nfs/dbraw/zinc/03/03/80/202030380.db2.gz FAXCCAMVSWEAFN-HRAATJIYSA-N 0 0 345.442 4.975 40 0 EJABRN Cc1ccc([C@@H](C)NC(=O)[C@@H](C)Oc2ccc(C(C)(C)C)cc2)cc1 ZINC000020038261 202030596 /nfs/dbraw/zinc/03/05/96/202030596.db2.gz JUCWGJVGBWPJJS-IAGOWNOFSA-N 0 0 339.479 4.937 40 0 EJABRN CC[C@H](NC(=O)[C@H](C)Oc1cc(C)cc(C)c1C)c1ccccc1 ZINC000020044059 202030894 /nfs/dbraw/zinc/03/08/94/202030894.db2.gz LIDKKVAUYFCNTR-HKUYNNGSSA-N 0 0 325.452 4.647 40 0 EJABRN Cc1cc(C)c(C)c(O[C@@H](C)C(=O)Nc2ccc(OC(C)C)cc2)c1 ZINC000020108414 202032046 /nfs/dbraw/zinc/03/20/46/202032046.db2.gz LCORPCYBKVTJKS-KRWDZBQOSA-N 0 0 341.451 4.805 40 0 EJABRN Cc1cc(NC(=O)c2cccc(Cl)c2)ccc1-c1ccc(CO)o1 ZINC000020138082 202033864 /nfs/dbraw/zinc/03/38/64/202033864.db2.gz IKIIYUUZTWQKKB-UHFFFAOYSA-N 0 0 341.794 4.653 40 0 EJABRN Cc1ccc([C@@H](C)NC(=O)CSCc2ccc(Cl)cc2)cc1 ZINC000020104130 202031236 /nfs/dbraw/zinc/03/12/36/202031236.db2.gz DRWMMVPRPFMATH-CQSZACIVSA-N 0 0 333.884 4.759 40 0 EJABRN CCc1ccccc1O[C@H](C)C(=O)N[C@H](CC)c1ccc(C)cc1 ZINC000020105599 202031819 /nfs/dbraw/zinc/03/18/19/202031819.db2.gz FMWKJSADZCCXAU-VQIMIIECSA-N 0 0 325.452 4.592 40 0 EJABRN Cc1cccc(O[C@@H](C)C(=O)N[C@@H](CC(C)C)c2ccccc2)c1 ZINC000020456449 202042534 /nfs/dbraw/zinc/04/25/34/202042534.db2.gz CMIYMCDKPIVPBG-PXNSSMCTSA-N 0 0 325.452 4.666 40 0 EJABRN CC[C@H](Sc1ccc(Cl)cc1)C(=O)N(C)Cc1ccccc1 ZINC000020458776 202044499 /nfs/dbraw/zinc/04/44/99/202044499.db2.gz QOEROJNLOFCBFF-KRWDZBQOSA-N 0 0 333.884 4.869 40 0 EJABRN CC[C@@H](Oc1cccc2ccccc21)C(=O)NCc1cccc(C)c1 ZINC000020486482 202044985 /nfs/dbraw/zinc/04/49/85/202044985.db2.gz SYYWDNQHLFVMRU-HXUWFJFHSA-N 0 0 333.431 4.622 40 0 EJABRN COc1ccc(Cl)cc1NC(=O)[C@H](C)Oc1cc(C)cc(C)c1C ZINC000020495403 202045955 /nfs/dbraw/zinc/04/59/55/202045955.db2.gz PSXAFLHTBZMMJM-AWEZNQCLSA-N 0 0 347.842 4.680 40 0 EJABRN O=C(Nc1ccc(F)c(Cl)c1)c1cccnc1Nc1ccccc1 ZINC000022072706 202078226 /nfs/dbraw/zinc/07/82/26/202078226.db2.gz OVJRMVUGSNBNIY-UHFFFAOYSA-N 0 0 341.773 4.870 40 0 EJABRN CCOc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1C ZINC000022250608 202082389 /nfs/dbraw/zinc/08/23/89/202082389.db2.gz PZNPETBSYROYRZ-UHFFFAOYSA-N 0 0 338.234 4.631 40 0 EJABRN CC[C@H](Oc1cccc2ccccc21)C(=O)NC1CCCCCC1 ZINC000022517504 202086613 /nfs/dbraw/zinc/08/66/13/202086613.db2.gz WWMSKLXSLQZYRL-IBGZPJMESA-N 0 0 325.452 4.836 40 0 EJABRN CCc1ccccc1O[C@@H](C)C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000022525417 202086818 /nfs/dbraw/zinc/08/68/18/202086818.db2.gz YHVFHSJKVQUHAZ-NSHDSACASA-N 0 0 338.234 4.962 40 0 EJABRN O=C1Nc2ccc(OCc3ccccc3)cc2Sc2ccccc21 ZINC000022051118 202077927 /nfs/dbraw/zinc/07/79/27/202077927.db2.gz ILEHOLFZCSNFEM-UHFFFAOYSA-N 0 0 333.412 4.983 40 0 in-vitro EJABRN COCc1cccc(NC(=O)Cc2ccc(-c3ccccc3)cc2)c1 ZINC000025334877 202129978 /nfs/dbraw/zinc/12/99/78/202129978.db2.gz LVULVOIMBQVGRN-UHFFFAOYSA-N 0 0 331.415 4.681 40 0 EJABRN CC[C@@H](Sc1ccc(Cl)cc1)C(=O)N1CCc2ccccc2C1 ZINC000030854983 202198858 /nfs/dbraw/zinc/19/88/58/202198858.db2.gz BMTROBQBOHUYGR-GOSISDBHSA-N 0 0 345.895 4.796 40 0 EJABRN CSc1cccc(NC(=O)[C@@H](C)Oc2ccccc2C(C)C)c1 ZINC000030869369 202200383 /nfs/dbraw/zinc/20/03/83/202200383.db2.gz FQEYPTJABRKPCK-CQSZACIVSA-N 0 0 329.465 4.938 40 0 EJABRN CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)NCCCc1ccc(C)cc1 ZINC000030861306 202200822 /nfs/dbraw/zinc/20/08/22/202200822.db2.gz CJRQIVQAUGLSRK-OAQYLSRUSA-N 0 0 339.479 4.518 40 0 EJABRN O=C(c1ccc(Cl)cc1)c1ccc(Br)cc1Cl ZINC000037365556 213141814 /nfs/dbraw/zinc/14/18/14/213141814.db2.gz DAEJGWZRHUCBFS-UHFFFAOYSA-N 0 0 330.008 4.987 40 0 EJABRN O=Cc1ccc(OCc2ccc(F)cc2Cl)c(Br)c1 ZINC000070136047 215676686 /nfs/dbraw/zinc/67/66/86/215676686.db2.gz CHGBGSVLFDYKKD-UHFFFAOYSA-N 0 0 343.579 4.633 40 0 EJABRN Cc1ccc(NC(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1 ZINC000035312968 213020134 /nfs/dbraw/zinc/02/01/34/213020134.db2.gz ZVAILWHLCPHLAK-UHFFFAOYSA-N 0 0 335.407 4.548 40 0 EJABRN Cc1ccc2[nH]c(C3CCN(C(=O)Nc4ccccc4C)CC3)nc2c1 ZINC000035291866 213018312 /nfs/dbraw/zinc/01/83/12/213018312.db2.gz RKNBHDPTQOQPKD-UHFFFAOYSA-N 0 0 348.450 4.591 40 0 EJABRN Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2)n(C2CCCC2)n1 ZINC000032647730 212822234 /nfs/dbraw/zinc/82/22/34/212822234.db2.gz AAOXQUSRRKIMKI-UHFFFAOYSA-N 0 0 337.345 4.578 40 0 EJABRN Cc1cc(C)c(NC(=O)Cc2cccc(Br)c2)c(C)c1 ZINC000072068305 216002337 /nfs/dbraw/zinc/00/23/37/216002337.db2.gz COVQJONIMMERPD-UHFFFAOYSA-N 0 0 332.241 4.556 40 0 EJABRN CC(C)Cc1ccc(C(=O)C(C)(Br)Br)cc1 ZINC000034113278 202272313 /nfs/dbraw/zinc/27/23/13/202272313.db2.gz VJJIRVKFCUIHNX-UHFFFAOYSA-N 0 0 348.078 4.574 40 0 in-vitro EJABRN CC(C)(C)OC(=O)N1CCC(CSc2ccc(F)cc2)CC1 ZINC000072203946 216070041 /nfs/dbraw/zinc/07/00/41/216070041.db2.gz QFYJRBRFABVTTI-UHFFFAOYSA-N 0 0 325.449 4.565 40 0 EJABRN COc1ccc2c(c1)C[C@@H](C)C1=C2CC[C@]2(C)C1=CC[C@@H]2OC(C)=O ZINC000037613788 202347532 /nfs/dbraw/zinc/34/75/32/202347532.db2.gz VNZLWPUSAJFFMR-ZTHZXAOBSA-N 0 0 338.447 4.703 40 0 EJABRN Cc1cc2nc(-c3ccc(I)cc3)oc2cc1C ZINC000073639047 202369628 /nfs/dbraw/zinc/36/96/28/202369628.db2.gz CRMFWHMAGSPDIJ-UHFFFAOYSA-N 0 0 349.171 4.716 40 0 EJABRN Cc1ccsc1C(=O)Nc1ccn(Cc2cccc3ccccc32)n1 ZINC000028303479 212615250 /nfs/dbraw/zinc/61/52/50/212615250.db2.gz JAFQXJXDEKVVMS-UHFFFAOYSA-N 0 0 347.443 4.707 40 0 EJABRN Cc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)n(C2CCCC2)n1 ZINC000028240757 212610075 /nfs/dbraw/zinc/61/00/75/212610075.db2.gz VPMJMGKERWMMMG-UHFFFAOYSA-N 0 0 325.456 4.856 40 0 EJABRN CCCCC(=O)Nc1cccc(-c2noc(-c3ccccc3F)n2)c1 ZINC000028221775 212604410 /nfs/dbraw/zinc/60/44/10/212604410.db2.gz BRJJSXOOQJQDEK-UHFFFAOYSA-N 0 0 339.370 4.671 40 0 EJABRN CCc1ccccc1NC(=O)CSc1ccc(-c2cccnc2)o1 ZINC000027753684 212576872 /nfs/dbraw/zinc/57/68/72/212576872.db2.gz MYHHVDAGUZZFEX-UHFFFAOYSA-N 0 0 338.432 4.635 40 0 EJABRN Fc1cc(Br)ccc1Nc1cc(Cl)nc(C2CC2)n1 ZINC000131532450 223243359 /nfs/dbraw/zinc/24/33/59/223243359.db2.gz PAGRQMSQDXAHSL-UHFFFAOYSA-N 0 0 342.599 4.653 40 0 EJABRN Clc1ccc2nc(-c3cncc(Br)c3)sc2c1 ZINC000073638656 216404829 /nfs/dbraw/zinc/40/48/29/216404829.db2.gz LJZDJOWIHHQGCB-UHFFFAOYSA-N 0 0 325.618 4.774 40 0 EJABRN CCc1ccc2oc(-c3cccc(I)c3)nc2c1 ZINC000073639080 216405175 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202033344 /nfs/dbraw/zinc/03/33/44/202033344.db2.gz NEKYQXJZNLRBQD-NQIIRXRSSA-N 0 0 339.479 4.955 40 0 EJABRN COc1cc2ccccc2cc1C(=O)NCCCc1ccc(C)cc1 ZINC000020106929 202031708 /nfs/dbraw/zinc/03/17/08/202031708.db2.gz AUQLAHVHLMVPNO-UHFFFAOYSA-N 0 0 333.431 4.519 40 0 EJABRN CC[C@@H](Oc1cc(C)ccc1C)C(=O)N[C@@H](C)c1ccc(C)cc1 ZINC000020456716 202043102 /nfs/dbraw/zinc/04/31/02/202043102.db2.gz DARSMMJTHFPYFR-PKOBYXMFSA-N 0 0 325.452 4.647 40 0 EJABRN CC(C)Oc1cccc(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)c1 ZINC000020458182 202044186 /nfs/dbraw/zinc/04/41/86/202044186.db2.gz VPMUFXGROZDVEJ-CYBMUJFWSA-N 0 0 333.815 4.533 40 0 EJABRN Cc1cc(C)cc(C(=O)Nc2cccc(NC(=O)c3ccccc3)c2)c1 ZINC000000512858 209642464 /nfs/dbraw/zinc/64/24/64/209642464.db2.gz GSVIBJVXIJHJGK-UHFFFAOYSA-N 0 0 344.414 4.808 40 0 EJABRN Cc1ccc(Nc2nn(-c3ccc(F)cc3)c3c2C(=O)CCC3)cc1 ZINC000020672119 202052046 /nfs/dbraw/zinc/05/20/46/202052046.db2.gz MGFRFLCOKDYJOS-UHFFFAOYSA-N 0 0 335.382 4.582 40 0 EJABRN CCCn1nc(NC(=O)c2ccccc2)c2cc3cc(C)ccc3nc21 ZINC000021596581 202067097 /nfs/dbraw/zinc/06/70/97/202067097.db2.gz MKIMDGBLBDNCDR-UHFFFAOYSA-N 0 0 344.418 4.555 40 0 EJABRN CSc1cccc(NC(=O)[C@H](C)Oc2ccc(Cl)c(C)c2)c1 ZINC000021381951 202065298 /nfs/dbraw/zinc/06/52/98/202065298.db2.gz NNNRBUPRMZENTA-LBPRGKRZSA-N 0 0 335.856 4.776 40 0 EJABRN Cc1nc(N(C)c2ccccc2)sc1C(=O)NC1CCCCCC1 ZINC000022237624 202081343 /nfs/dbraw/zinc/08/13/43/202081343.db2.gz OJWWXMRUWQESPN-UHFFFAOYSA-N 0 0 343.496 4.672 40 0 EJABRN CCc1nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc2s1 ZINC000022255000 202081863 /nfs/dbraw/zinc/08/18/63/202081863.db2.gz MUQAORYFZWWNTN-UHFFFAOYSA-N 0 0 346.839 4.530 40 0 EJABRN CC[C@H](NC(=O)CCCOc1ccc(Cl)cc1)c1ccccc1 ZINC000022511775 202086288 /nfs/dbraw/zinc/08/62/88/202086288.db2.gz GPGAIMRULAGSFS-SFHVURJKSA-N 0 0 331.843 4.767 40 0 EJABRN CC[C@H](NC(=O)CSCc1ccc(F)cc1)c1ccc(C)cc1 ZINC000024589463 202118360 /nfs/dbraw/zinc/11/83/60/202118360.db2.gz SLIZIVLVKBSXBS-SFHVURJKSA-N 0 0 331.456 4.635 40 0 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337.835 4.835 40 0 EJABRN Clc1cccc(C2=NNC(c3ccccc3)=Nc3ccccc32)c1 ZINC000004161590 210135083 /nfs/dbraw/zinc/13/50/83/210135083.db2.gz YEIOCMNIEMAAEH-UHFFFAOYSA-N 0 0 331.806 4.774 40 0 EJABRN CC(C)(C)CC(=O)Nc1nc(-c2ccco2)c(-c2ccncc2)s1 ZINC000012233043 201834514 /nfs/dbraw/zinc/83/45/14/201834514.db2.gz WQVHUTUMWPWYKN-UHFFFAOYSA-N 0 0 341.436 4.840 40 0 EJABRN COC(=O)C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000004104856 210120096 /nfs/dbraw/zinc/12/00/96/210120096.db2.gz UCSNJCLUEXCBAM-UTUVXGNZSA-N 0 0 348.527 4.569 40 0 biogenic,in-vitro EJABRN C/C=C/[C@@H]1OC[C@@]2(COC(=O)NCCCCC)[C@H](C)[C@@H]1C(C)=C[C@@H]2C ZINC000004025605 210101886 /nfs/dbraw/zinc/10/18/86/210101886.db2.gz CSSJDGXKUUQMTC-DUPRLEAXSA-N 0 0 349.515 4.712 40 0 EJABRN CCOc1ccccc1NC(=S)Nc1cccc(C(F)(F)F)c1 ZINC000013791942 201915495 /nfs/dbraw/zinc/91/54/95/201915495.db2.gz XZWBBGWDKVFJEG-UHFFFAOYSA-N 0 0 340.370 4.913 40 0 EJABRN COC(=O)C[C@@H](C)CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C 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EJABRN CC(=C\c1ccccc1)/C=C1/SC(=O)N(CCc2ccccc2)C1=O ZINC000409210137 564011094 /nfs/dbraw/zinc/01/10/94/564011094.db2.gz DYMUPWRRILPLFB-BIASGTOTSA-N 0 0 349.455 4.912 40 0 EJABRN c1ccc(Cc2nnc(SCc3cccc4ccccc43)[nH]2)cc1 ZINC000409384697 564011948 /nfs/dbraw/zinc/01/19/48/564011948.db2.gz CTDXEXHWQTUQIB-UHFFFAOYSA-N 0 0 331.444 4.841 40 0 EJABRN COc1ccc(-c2cc(C)nc(SCc3ccc(F)cc3)n2)cc1 ZINC000409386287 564011981 /nfs/dbraw/zinc/01/19/81/564011981.db2.gz RYFLDISJDDHLBX-UHFFFAOYSA-N 0 0 340.423 4.892 40 0 EJABRN COc1ccc(OCCn2cc(C(=O)C(C)C)c3ccccc32)cc1 ZINC000000560885 564012730 /nfs/dbraw/zinc/01/27/30/564012730.db2.gz AFTCSRYQLTVLFE-UHFFFAOYSA-N 0 0 337.419 4.568 40 0 EJABRN CC1C(=O)C2=CCC=C[C@@H]2[C@](O)(c2ccccc2)[C@@H]1c1ccccc1 ZINC000101020195 564013009 /nfs/dbraw/zinc/01/30/09/564013009.db2.gz ZCHJZBGEFBTBLF-VVSUKSJXSA-N 0 0 330.427 4.862 40 0 EJABRN COc1ccc(Cl)cc1NC(=O)[C@H](C)SCc1ccccc1 ZINC000003532191 564013677 /nfs/dbraw/zinc/01/36/77/564013677.db2.gz UCHQZPLMEVIEPR-LBPRGKRZSA-N 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338.632 4.972 40 0 EJABRN O=C(Nc1nc(-c2cccc3ccccc32)cs1)c1cccnc1 ZINC000006342623 564014642 /nfs/dbraw/zinc/01/46/42/564014642.db2.gz NXKUGBRRNCTJCU-UHFFFAOYSA-N 0 0 331.400 4.611 40 0 EJABRN COc1cccc(C(=O)N[C@H](C)c2ccc(-c3ccccc3)cc2)c1 ZINC000006343292 564014657 /nfs/dbraw/zinc/01/46/57/564014657.db2.gz SQBOCSLRPHOTFY-MRXNPFEDSA-N 0 0 331.415 4.853 40 0 EJABRN CCCCOc1cccc(C(=O)NC23CC4CC(CC(C4)C2)C3)c1 ZINC000006397797 564014839 /nfs/dbraw/zinc/01/48/39/564014839.db2.gz GKZMEBZTHLEOHC-UHFFFAOYSA-N 0 0 327.468 4.564 40 0 EJABRN Cc1ccc(-c2nc3cc(NC(=O)C(F)(F)F)ccc3o2)cc1C ZINC000008071086 564015939 /nfs/dbraw/zinc/01/59/39/564015939.db2.gz XVYBSHORJOYRFD-UHFFFAOYSA-N 0 0 334.297 4.612 40 0 EJABRN Cc1ccc2c(cccc2NC(=O)COc2ccc(Cl)c(C)c2)n1 ZINC000008072073 564015944 /nfs/dbraw/zinc/01/59/44/564015944.db2.gz SWHLTZZXEQJKRR-UHFFFAOYSA-N 0 0 340.810 4.523 40 0 EJABRN Cc1cc2nc(-c3ccc(NC(=O)C(F)(F)F)cc3)oc2cc1C ZINC000008053943 564015956 /nfs/dbraw/zinc/01/59/56/564015956.db2.gz 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/nfs/dbraw/zinc/01/74/76/564017476.db2.gz CIUJMKWWMGPWPI-MRXNPFEDSA-N 0 0 325.477 4.851 40 0 EJABRN Cc1cc(C)cc(O[C@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000011637064 564017770 /nfs/dbraw/zinc/01/77/70/564017770.db2.gz ZRKBJRCIEFICME-CYBMUJFWSA-N 0 0 337.341 4.728 40 0 EJABRN CC1(C)C(C(=O)c2cn(CCC[C@@H](O)CF)c3ccccc23)C1(C)C ZINC000095705050 564018042 /nfs/dbraw/zinc/01/80/42/564018042.db2.gz MDPXVRYUGDTVIS-CQSZACIVSA-N 0 0 345.458 4.617 40 0 in-vitro EJABRN CC1(C)C(C(=O)c2cn(CCC[C@H](O)CF)c3ccccc23)C1(C)C ZINC000095705049 564018060 /nfs/dbraw/zinc/01/80/60/564018060.db2.gz MDPXVRYUGDTVIS-AWEZNQCLSA-N 0 0 345.458 4.617 40 0 in-vitro EJABRN CCCCNC(=O)OC[C@]12CO[C@@H](CCC)[C@H](C(C)=C[C@@H]1C)[C@H]2C ZINC000012655184 564018802 /nfs/dbraw/zinc/01/88/02/564018802.db2.gz FGCOUMUUNRBVMZ-NMDDUFOESA-N 0 0 337.504 4.546 40 0 EJABRN CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccccc1Br ZINC000014013455 564021313 /nfs/dbraw/zinc/02/13/13/564021313.db2.gz YVCJNSMZVMPHEZ-INIZCTEOSA-N 0 0 348.240 4.554 40 0 EJABRN CCn1c(SCc2ccc(F)cc2)nnc1-c1cccc(C)c1 ZINC000014082025 564021339 /nfs/dbraw/zinc/02/13/39/564021339.db2.gz DPBPRDOAMWMQTH-UHFFFAOYSA-N 0 0 327.428 4.705 40 0 EJABRN O=C(NCc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(F)cc1 ZINC000014257930 564021780 /nfs/dbraw/zinc/02/17/80/564021780.db2.gz WCFOXSBHTAZZOA-UHFFFAOYSA-N 0 0 346.361 4.564 40 0 EJABRN Cc1ccc(OCC(=O)Nc2nc3c(s2)c(C)ccc3C)c(C)c1 ZINC000014258021 564021786 /nfs/dbraw/zinc/02/17/86/564021786.db2.gz SANOKRDYCDDKQX-UHFFFAOYSA-N 0 0 340.448 4.547 40 0 EJABRN Cc1cc(C)cc(-c2nc3cc(NC(=O)c4cccnc4)ccc3o2)c1 ZINC000014258050 564021811 /nfs/dbraw/zinc/02/18/11/564021811.db2.gz FXPCBWCKPXNSJR-UHFFFAOYSA-N 0 0 343.386 4.759 40 0 EJABRN CCC(=O)Nc1ccc(Cl)c(NC(=O)c2cccc(Cl)c2)c1 ZINC000014258456 564021925 /nfs/dbraw/zinc/02/19/25/564021925.db2.gz MEFZXNZABLTRJD-UHFFFAOYSA-N 0 0 337.206 4.594 40 0 EJABRN CCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc(C)c(C)c2)c1 ZINC000014258465 564021930 /nfs/dbraw/zinc/02/19/30/564021930.db2.gz ALNITQLXPUKUFF-UHFFFAOYSA-N 0 0 330.815 4.558 40 0 EJABRN COc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1C ZINC000014292019 564022190 /nfs/dbraw/zinc/02/21/90/564022190.db2.gz JRRLTACSYBZEQU-UHFFFAOYSA-N 0 0 345.442 4.846 40 0 EJABRN Cc1cc(O[C@H](C)C(=O)NCCC2=CCCCC2)cc(C)c1Cl ZINC000014397627 564022281 /nfs/dbraw/zinc/02/22/81/564022281.db2.gz WMHSRIWSIVYYHB-OAHLLOKOSA-N 0 0 335.875 4.731 40 0 EJABRN CCc1cccc(CC)c1NC(=O)[C@H](C)Oc1ccc(Cl)cc1 ZINC000014398848 564022335 /nfs/dbraw/zinc/02/23/35/564022335.db2.gz FJURNDHYQMORGL-ZDUSSCGKSA-N 0 0 331.843 4.871 40 0 EJABRN CCc1nn2c(c1-c1ccc(OC)cc1)N=C(C)C[C@H]2c1ccco1 ZINC000014607655 564023609 /nfs/dbraw/zinc/02/36/09/564023609.db2.gz CJQRYWZFDXGVDF-KRWDZBQOSA-N 0 0 335.407 4.800 40 0 EJABRN CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3ccc(CO)o3)c2)cc1 ZINC000020137679 564025251 /nfs/dbraw/zinc/02/52/51/564025251.db2.gz CVSCQYGGFFEAET-UHFFFAOYSA-N 0 0 349.430 4.989 40 0 EJABRN Cc1ccc(C(=O)Nc2ccc(-c3ccc(CO)o3)cc2)cc1Cl ZINC000020139373 564025266 /nfs/dbraw/zinc/02/52/66/564025266.db2.gz PCFAHQZINUFKQH-UHFFFAOYSA-N 0 0 341.794 4.653 40 0 EJABRN C[C@@H](Sc1ccccc1)C(=O)Nc1ccccc1C(F)(F)F ZINC000020238479 564025806 /nfs/dbraw/zinc/02/58/06/564025806.db2.gz RKUHVBYHHHTKJY-LLVKDONJSA-N 0 0 325.355 4.825 40 0 EJABRN Cc1ccc(C)c(OCC(=O)Nc2ccc3[nH]c4ccccc4c3c2)c1 ZINC000044781851 564027159 /nfs/dbraw/zinc/02/71/59/564027159.db2.gz QACJYMUZMPUUOY-UHFFFAOYSA-N 0 0 344.414 4.955 40 0 EJABRN CCc1ccc(C(=O)NC(=S)Nc2ccc3ccccc3c2)cc1 ZINC000021596444 564033967 /nfs/dbraw/zinc/03/39/67/564033967.db2.gz QGUACWLJZOTPCY-UHFFFAOYSA-N 0 0 334.444 4.529 40 0 EJABRN CCOc1ccccc1CCCNC(=O)c1ccccc1SCC ZINC000219646887 564035174 /nfs/dbraw/zinc/03/51/74/564035174.db2.gz DZKJTELYSKIAGC-UHFFFAOYSA-N 0 0 343.492 4.560 40 0 EJABRN CC[C@H](NC(=O)c1ccccc1OC(C)C)c1ccc(C)cc1C ZINC000219745655 564035383 /nfs/dbraw/zinc/03/53/83/564035383.db2.gz KBYUEBCIFUKSIO-IBGZPJMESA-N 0 0 325.452 4.972 40 0 EJABRN CC(C)C[C@H](NC(=O)c1ccccc1OC(C)C)c1ccccc1 ZINC000219743037 564035393 /nfs/dbraw/zinc/03/53/93/564035393.db2.gz KCDGNMRVNJIZCP-IBGZPJMESA-N 0 0 325.452 4.991 40 0 EJABRN C[Si](C)(C)c1c(Br)c2ccccc2nc1C(F)(F)F ZINC000219792030 564035407 /nfs/dbraw/zinc/03/54/07/564035407.db2.gz YKPILTNUNXWXRB-UHFFFAOYSA-N 0 0 348.238 4.561 40 0 EJABRN Cc1ccc(N2CCC(C(=O)Nc3ccc(Cl)cc3)CC2)cc1 ZINC000219849019 564035486 /nfs/dbraw/zinc/03/54/86/564035486.db2.gz PMRNUSUZGHAVSF-UHFFFAOYSA-N 0 0 328.843 4.504 40 0 EJABRN CCCOc1ccccc1CCCNC(=O)c1cc2ccccc2o1 ZINC000219947724 564035619 /nfs/dbraw/zinc/03/56/19/564035619.db2.gz OWYJALLFDCTHAG-UHFFFAOYSA-N 0 0 337.419 4.584 40 0 EJABRN CC1(C)C[C@@H](NC(=O)CCc2ccccc2Cl)c2ccccc2O1 ZINC000220016739 564035764 /nfs/dbraw/zinc/03/57/64/564035764.db2.gz SIGSWICQHOYJND-QGZVFWFLSA-N 0 0 343.854 4.691 40 0 EJABRN Cc1nc(C(C)C)ncc1C(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000222572255 564037017 /nfs/dbraw/zinc/03/70/17/564037017.db2.gz MMDSNJKXBVKQMK-UHFFFAOYSA-N 0 0 347.418 4.953 40 0 EJABRN CCC[C@H](C)NC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc21 ZINC000222630347 564037238 /nfs/dbraw/zinc/03/72/38/564037238.db2.gz KOEVWONKJBXIBU-HNNXBMFYSA-N 0 0 348.446 4.829 40 0 EJABRN CCOc1ccc(C(=O)NCCCc2ccc(C(C)C)cc2)cc1C ZINC000222647038 564037328 /nfs/dbraw/zinc/03/73/28/564037328.db2.gz JQQWQOIIJKQGMH-UHFFFAOYSA-N 0 0 339.479 4.880 40 0 EJABRN CCOc1ccc(C(=O)N[C@H](C)c2ccc(CC)cc2)cc1Cl ZINC000222675556 564037436 /nfs/dbraw/zinc/03/74/36/564037436.db2.gz MHFCOEQZYOUAJJ-CYBMUJFWSA-N 0 0 331.843 4.792 40 0 EJABRN Cc1ccc([C@@H](C)NC(=O)CSCc2ccccc2F)c(C)c1 ZINC000222709523 564037523 /nfs/dbraw/zinc/03/75/23/564037523.db2.gz LZHOKZNJGKZBRX-OAHLLOKOSA-N 0 0 331.456 4.553 40 0 EJABRN Cc1ccc(C(C)C)c(O[C@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)c1 ZINC000222769506 564037730 /nfs/dbraw/zinc/03/77/30/564037730.db2.gz LDGNQYMJWGFWJL-HZPDHXFCSA-N 0 0 343.442 4.902 40 0 EJABRN CC(C)c1ccc(CCCNC(=O)COc2cccc(Cl)c2)cc1 ZINC000222773300 564037742 /nfs/dbraw/zinc/03/77/42/564037742.db2.gz GADMARNXGMKGMA-UHFFFAOYSA-N 0 0 345.870 4.591 40 0 EJABRN 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