smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Oc1ccc(-c2nc3ccnc(Cl)c3[nH]2)cc1O ZINC000096311658 347701424 /nfs/dbraw/zinc/70/14/24/347701424.db2.gz FSEQEHCMTNDYHS-UHFFFAOYSA-N 0 0 261.668 2.690 40 10 CFCBRN CCOc1nc(N)nc(C)c1NN=C1C=CC(=O)C=C1 ZINC000104236200 185939204 /nfs/dbraw/zinc/93/92/04/185939204.db2.gz JSNNXRFXJTZIAZ-ISLYRVAYSA-N 0 0 273.296 2.887 40 10 CFCBRN CC(C)(C)OC(=O)N1CC[C@@H](Nc2ccccc2N)C1 ZINC000091351769 180137824 /nfs/dbraw/zinc/13/78/24/180137824.db2.gz UPRQOXULXDFABD-LLVKDONJSA-N 0 0 277.368 2.690 40 10 CFCBRN Cc1ccc(N(Cc2ccc(N)cc2)S(C)(=O)=O)cc1 ZINC000225403389 189749530 /nfs/dbraw/zinc/74/95/30/189749530.db2.gz HYZKFZOKXBTGJK-UHFFFAOYSA-N 0 0 290.388 2.543 40 10 CFCBRN CCO/C=C1\SC(=S)N(c2ccco2)C1=O ZINC000001564463 371680995 /nfs/dbraw/zinc/68/09/95/371680995.db2.gz YSGHLGQKWYNVBL-SREVYHEPSA-N 0 0 255.320 2.522 40 10 CFCBRN CC1=NN(C(=O)Cc2ccccc2)C(=O)/C1=C\c1ccco1 ZINC000017971568 372137888 /nfs/dbraw/zinc/13/78/88/372137888.db2.gz OMOHSILMBNIQKR-PTNGSMBKSA-N 0 0 294.310 2.650 40 10 CFCBRN CCc1nc(C=S(C)(C)=O)c2cc(Cl)ccc2n1 ZINC000218782386 382790628 /nfs/dbraw/zinc/79/06/28/382790628.db2.gz VIGUMUAJIGKPBE-UHFFFAOYSA-N 0 0 282.796 2.540 40 10 CFCBRN Cc1nonc1/N=N/N(Cc1ccccc1)c1nonc1C ZINC000004852046 170030290 /nfs/dbraw/zinc/03/02/90/170030290.db2.gz CLUGPCDRWJLUJK-XMHGGMMESA-N 0 0 299.294 2.775 40 10 CFCBRN CCOC(=O)c1sc2ncc3c(c2c1N)CCCC3 ZINC000005393416 170093831 /nfs/dbraw/zinc/09/38/31/170093831.db2.gz LYBZTBSZXAGXSB-UHFFFAOYSA-N 0 0 276.361 2.934 40 10 CFCBRN CN(C)c1ccc(/C=C2/N=C(c3ccccc3)NC2=O)cc1 ZINC000022114964 171352960 /nfs/dbraw/zinc/35/29/60/171352960.db2.gz LFTAFBAOCZPNGN-FOWTUZBSSA-N 0 0 291.354 2.670 40 10 CFCBRN CN1C(=O)/C(=C/c2ccc(O)c(Cl)c2)SC1=S ZINC000409346549 276871983 /nfs/dbraw/zinc/87/19/83/276871983.db2.gz NCAHMWZATYRKEX-UITAMQMPSA-N 0 0 285.777 2.877 40 10 CFCBRN COC(=O)C1=C(C)N(C(C)C)C(=O)/C1=C\c1cccs1 ZINC000032125500 277050978 /nfs/dbraw/zinc/05/09/78/277050978.db2.gz FTDVBYNMQSOATI-WQLSENKSSA-N 0 0 291.372 2.829 40 10 CFCBRN CC1(C)Cc2cc(C=C3SC(=S)NC3=O)ccc2O1 ZINC000010299381 278394858 /nfs/dbraw/zinc/39/48/58/278394858.db2.gz VEXWYDYNVTYSRC-IZZDOVSWSA-N 0 0 291.397 2.889 40 10 CFCBRN Cc1cccc(N=Nc2c(N)nn3c2[nH]c(=O)cc3C)c1C ZINC000005728674 281189342 /nfs/dbraw/zinc/18/93/42/281189342.db2.gz CDVRUXUBFWPUIM-VHEBQXMUSA-N 0 0 296.334 2.945 40 10 CFCBRN C[C@H]1CCCCN1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000032500110 290396682 /nfs/dbraw/zinc/39/66/82/290396682.db2.gz XAYSSVFRLFFPMI-VIFPVBQESA-N 0 0 264.281 2.702 40 10 CFCBRN COc1ccc(N2CCCC[C@H]2C)c([N+](=O)[O-])c1 ZINC000045886291 295156092 /nfs/dbraw/zinc/15/60/92/295156092.db2.gz VODKRPNHVFAEMY-SNVBAGLBSA-N 0 0 250.298 2.982 40 10 CFCBRN N#[N+]C=C([O-])[C@]1(c2ccccc2)O[C@H]1c1ccccc1 ZINC000005568088 304849462 /nfs/dbraw/zinc/84/94/62/304849462.db2.gz NOPIJYBBZPUPHE-HOTGVXAUSA-N 0 0 264.284 2.523 40 10 CFCBRN COC(=O)CN1c2ccc(OC)cc2[C@H](C)CC1(C)C ZINC000260725538 328055301 /nfs/dbraw/zinc/05/53/01/328055301.db2.gz XWJHBHQGLDCAQO-LLVKDONJSA-N 0 0 277.364 2.960 40 10 CFCBRN N#[N+]C=C([O-])[C@@]1(c2ccccc2)O[C@@H]1c1ccccc1 ZINC000005568083 534974228 /nfs/dbraw/zinc/97/42/28/534974228.db2.gz NOPIJYBBZPUPHE-HZPDHXFCSA-N 0 0 264.284 2.523 40 10 CFCBRN Oc1ccc(CNc2cccnc2Br)cc1O ZINC000236600613 348234285 /nfs/dbraw/zinc/23/42/85/348234285.db2.gz AWVMGBGGFMDYKD-UHFFFAOYSA-N 0 0 295.136 2.867 40 10 CFCBRN COc1cc(/C=C/c2ccc(N(C)C)cc2)oc(=O)c1 ZINC000001563702 371680958 /nfs/dbraw/zinc/68/09/58/371680958.db2.gz KOKHVJWUVSEDCP-RMKNXTFCSA-N 0 0 271.316 2.885 40 10 CFCBRN O=[N+]([O-])c1ccc([O-])c(C[NH2+]Cc2ccccc2)c1 ZINC000001644060 371692447 /nfs/dbraw/zinc/69/24/47/371692447.db2.gz JHEKRAVDVLZZNI-UHFFFAOYSA-N 0 0 258.277 2.590 40 10 CFCBRN C[C@@H]1C=CC[C@H]2C(=O)c3cccc([N+](=O)[O-])c3C(=O)[C@H]12 ZINC000005664907 371885152 /nfs/dbraw/zinc/88/51/52/371885152.db2.gz IHKNRAXIHBVWCX-KBVBSXBZSA-N 0 0 271.272 2.802 40 10 CFCBRN CCc1ccc(NC(=O)COc2ccc(N)cc2)cc1 ZINC000031895784 372422022 /nfs/dbraw/zinc/42/20/22/372422022.db2.gz YYGYEOLCRZQBAR-UHFFFAOYSA-N 0 0 270.332 2.849 40 10 CFCBRN Nc1nc(=S)n(N)c(N)c1/N=N\c1ccc(Cl)cc1 ZINC000068602462 374033798 /nfs/dbraw/zinc/03/37/98/374033798.db2.gz LFHFCVPACJWBCR-MSUUIHNZSA-N 0 0 295.759 2.560 40 10 CFCBRN CC[C@H](C)n1ccc(NCc2ccc(O)cc2O)n1 ZINC000256053566 190005093 /nfs/dbraw/zinc/00/50/93/190005093.db2.gz RZBOWQJZRDPHTG-JTQLQIEISA-N 0 0 261.325 2.877 40 10 CFCBRN O=C(NC1=NC(=O)/C(=C/c2ccco2)S1)c1ccccc1 ZINC000409146795 380955729 /nfs/dbraw/zinc/95/57/29/380955729.db2.gz KTRPAKUCSMJZMA-XFXZXTDPSA-N 0 0 298.323 2.680 40 10 CFCBRN CC(=O)Nc1ccc(-n2c(C)cc(CO)c2C)cc1 ZINC000223714776 382806519 /nfs/dbraw/zinc/80/65/19/382806519.db2.gz LKNYTSRCPDPYRE-UHFFFAOYSA-N 0 0 258.321 2.545 40 10 CFCBRN O=C1c2ccccc2C(=O)c2c(O)c3c(c(O)c21)CCCC3 ZINC000004995350 285022637 /nfs/dbraw/zinc/02/26/37/285022637.db2.gz ZXLDPCYWZZGRLB-UHFFFAOYSA-N 0 0 294.306 2.752 40 10 CFCBRN C[N@H+](Cc1ccccc1)Cc1cc(C(=O)[O-])ccc1O ZINC000096530270 393839439 /nfs/dbraw/zinc/83/94/39/393839439.db2.gz CVTARWRNXAQNBO-UHFFFAOYSA-N 0 0 271.316 2.722 40 10 CFCBRN O=C(Cc1ccc(Cl)cc1)c1ccc(O)c(O)c1O ZINC000005569646 170114544 /nfs/dbraw/zinc/11/45/44/170114544.db2.gz VHNHVUUGDDIUFW-UHFFFAOYSA-N 0 0 278.691 2.882 40 10 CFCBRN Cc1ccc(N=Nc2c(N)nn3c2[nH]c(=O)cc3C)c(C)c1 ZINC000005728555 170133887 /nfs/dbraw/zinc/13/38/87/170133887.db2.gz QGZJSGPFLHPSKN-VHEBQXMUSA-N 0 0 296.334 2.945 40 10 CFCBRN Nc1ccc(SCC(=O)c2ccc(O)c(O)c2)cc1 ZINC000006548114 170212315 /nfs/dbraw/zinc/21/23/15/170212315.db2.gz QBTGHQAGFVKOBL-UHFFFAOYSA-N 0 0 275.329 2.655 40 10 CFCBRN O=Cc1ccc(Cn2ccnc2)n1Cc1ccccc1 ZINC000078404651 177338456 /nfs/dbraw/zinc/33/84/56/177338456.db2.gz AIYCJFJNKILBDF-UHFFFAOYSA-N 0 0 265.316 2.594 40 10 CFCBRN CC1=C(C)C[C@H]2C(=O)c3c(O)ccc(O)c3C(=O)[C@@H]2C1 ZINC000104154049 276177396 /nfs/dbraw/zinc/17/73/96/276177396.db2.gz BGLKSSVALIQOIC-NXEZZACHSA-N 0 0 272.300 2.839 40 10 CFCBRN CCN1c2ccccc2/C(=C\c2cccnc2)C1=O ZINC000409204812 276254909 /nfs/dbraw/zinc/25/49/09/276254909.db2.gz JTERIWVEYJNRKP-GXDHUFHOSA-N 0 0 250.301 2.989 40 10 CFCBRN O=C1c2ccccc2C(=O)C1Cc1ccc(Cl)nc1 ZINC000408732392 534849157 /nfs/dbraw/zinc/84/91/57/534849157.db2.gz QOAHGWHJELUTOH-UHFFFAOYSA-N 0 0 271.703 2.973 40 10 CFCBRN CC1=NN(c2ccccc2)C(=O)C1=CNc1ccc(N)cc1 ZINC000059366666 346656522 /nfs/dbraw/zinc/65/65/22/346656522.db2.gz BGGOOSLEPDMRKV-WJDWOHSUSA-N 0 0 292.342 2.987 40 10 CFCBRN O=C1NC(=S)S/C1=C/c1cc2ccccc2[nH]1 ZINC000114248742 347771260 /nfs/dbraw/zinc/77/12/60/347771260.db2.gz LLOXLVIPXQGLRK-UXBLZVDNSA-N 0 0 260.343 2.657 40 10 CFCBRN Nc1c2ccccc2c(O)c2c1C(=O)c1ccccc1C2=O ZINC000004522757 283654425 /nfs/dbraw/zinc/65/44/25/283654425.db2.gz CAYVMVBUPLSWPN-UHFFFAOYSA-N 0 0 289.290 2.903 40 10 CFCBRN CCCN(CCC)N=Nc1c(C)[nH]nc1C(=O)OC ZINC000018189272 372143996 /nfs/dbraw/zinc/14/39/96/372143996.db2.gz WAZQYJPTLFCVMM-FOCLMDBBSA-N 0 0 267.333 2.625 40 10 CFCBRN Cc1cc(NCc2ccc(O)cc2O)nn1CC(C)C ZINC000256055037 190005307 /nfs/dbraw/zinc/00/53/07/190005307.db2.gz YWLXWFAWZITZLG-UHFFFAOYSA-N 0 0 275.352 2.871 40 10 CFCBRN CCn1ncc(NCc2ccc(N(C)C)cc2)c1C ZINC000256054923 190005609 /nfs/dbraw/zinc/00/56/09/190005609.db2.gz YJMILVNKBUFMBT-UHFFFAOYSA-N 0 0 258.369 2.890 40 10 CFCBRN O=[N+]([N-]S(=O)(=O)c1ccccc1)c1ccccc1 ZINC000104091090 375767075 /nfs/dbraw/zinc/76/70/75/375767075.db2.gz QRNVWZQBMBXBQN-UHFFFAOYSA-N 0 0 262.290 2.670 40 10 CFCBRN CCCN1C(=O)N/C(=C/c2ccc(N3CCCC3)cc2)C1=O ZINC000409232693 380955566 /nfs/dbraw/zinc/95/55/66/380955566.db2.gz OVOUQWABJQTCIA-NTCAYCPXSA-N 0 0 299.374 2.590 40 10 CFCBRN CCOc1ccc([C@@H]2Oc3ccccc3C(=O)C2=O)cc1 ZINC000575623564 382775837 /nfs/dbraw/zinc/77/58/37/382775837.db2.gz DYHILMYEJUFJRJ-KRWDZBQOSA-N 0 0 282.295 2.971 40 10 CFCBRN Fc1cccc(F)c1NC(=S)NCc1ccccn1 ZINC000225329606 382814271 /nfs/dbraw/zinc/81/42/71/382814271.db2.gz CLTVJHNVXNJUPQ-UHFFFAOYSA-N 0 0 279.315 2.846 40 10 CFCBRN O=C1Cc2nc3ccccc3nc2CC(=O)c2ccccc21 ZINC000001612012 296352346 /nfs/dbraw/zinc/35/23/46/296352346.db2.gz SMBJOBYPGFWSID-UHFFFAOYSA-N 0 0 288.306 2.794 40 10 CFCBRN COc1cc([N+](=O)[O-])c(N2CCCC[C@@H]2C)c([N+](=O)[O-])c1 ZINC000045886744 286248507 /nfs/dbraw/zinc/24/85/07/286248507.db2.gz GMUNFBLJEFLFOD-VIFPVBQESA-N 0 0 295.295 2.890 40 10 CFCBRN Cc1ccc([C@H]2OC23C(=O)c2ccccc2C3=O)cc1 ZINC000000537547 292278519 /nfs/dbraw/zinc/27/85/19/292278519.db2.gz SQUWDTMPSKJTOE-MRXNPFEDSA-N 0 0 264.280 2.884 40 10 CFCBRN CC(C)(C)[C@H]1C[C@H](C(C)(C)C)C([O-])=C([N+]#N)C1=O ZINC000005379755 170091773 /nfs/dbraw/zinc/09/17/73/170091773.db2.gz YJPAXEHZSANGLT-IUCAKERBSA-N 0 0 250.342 2.524 40 10 CFCBRN CC1(C)OC(=O)C(=Cc2cccc(Cl)c2)C(=O)O1 ZINC000001624804 276155177 /nfs/dbraw/zinc/15/51/77/276155177.db2.gz ILXUXOYNLXQPTI-UHFFFAOYSA-N 0 0 266.680 2.560 40 10 CFCBRN CN(C)c1ccc(CNc2ccn(C(F)F)n2)cc1 ZINC000256051890 522214557 /nfs/dbraw/zinc/21/45/57/522214557.db2.gz KYDOPKZLKDVCQV-UHFFFAOYSA-N 0 0 266.295 2.956 40 10 CFCBRN Cc1cc(O)c([C@H](NN)c2ccccc2)cc1Cl ZINC000199534434 525325133 /nfs/dbraw/zinc/32/51/33/525325133.db2.gz GCRCJXCOKKOYPD-CQSZACIVSA-N 0 0 262.740 2.907 40 10 CFCBRN Cc1ccc([C@H]2O[C@@]2(C([O-])=C[N+]#N)c2ccccc2)cc1 ZINC000005568089 539341214 /nfs/dbraw/zinc/34/12/14/539341214.db2.gz ZVOZVRJWLRUPSR-IAGOWNOFSA-N 0 0 278.311 2.832 40 10 CFCBRN CCN1C(=O)[C@H](Cc2ccc(OC)c(C)c2)SC1=S ZINC000006952518 346215945 /nfs/dbraw/zinc/21/59/45/346215945.db2.gz OJWQOYYEKAEPEJ-LBPRGKRZSA-N 0 0 295.429 2.795 40 10 CFCBRN O=C1NC(=O)C(=Cc2ccc(N3CCCC3)cc2)S1 ZINC000168602451 348049331 /nfs/dbraw/zinc/04/93/31/348049331.db2.gz HTZHSSGWNWZFSA-FMIVXFBMSA-N 0 0 274.345 2.611 40 10 CFCBRN Nc1ccc(Cc2noc(-c3ccccc3)n2)cc1 ZINC000217690925 189711243 /nfs/dbraw/zinc/71/12/43/189711243.db2.gz OOIQNWFUQOTMNW-UHFFFAOYSA-N 0 0 251.289 2.910 40 10 CFCBRN Cc1cccc(N2NC(=O)/C(=C/c3cccs3)C2=O)c1 ZINC000004470672 371857295 /nfs/dbraw/zinc/85/72/95/371857295.db2.gz SVDMAVQJNDAOAQ-LCYFTJDESA-N 0 0 284.340 2.518 40 10 CFCBRN Cc1nn(C(N)=S)c(C)c1NN=C1C=CC(=O)C=C1 ZINC000017993327 372138163 /nfs/dbraw/zinc/13/81/63/372138163.db2.gz VNEYTIQDFHRHEH-CCEZHUSRSA-N 0 0 275.337 2.713 40 10 CFCBRN Cc1cccc(NC(=O)COc2ccc(N)cc2)c1 ZINC000019266516 372152957 /nfs/dbraw/zinc/15/29/57/372152957.db2.gz NDCDLDVKMNYPAO-UHFFFAOYSA-N 0 0 256.305 2.595 40 10 CFCBRN Cc1cc(CO)c(C)n1-c1cc([N+](=O)[O-])ccc1C ZINC000223712859 382806857 /nfs/dbraw/zinc/80/68/57/382806857.db2.gz JLSQHAGTMBODSF-UHFFFAOYSA-N 0 0 260.293 2.803 40 10 CFCBRN CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(O)c(O)c1 ZINC000148764772 394248380 /nfs/dbraw/zinc/24/83/80/394248380.db2.gz RPZOWXOHVXNZRB-NTEUORMPSA-N 0 0 294.310 2.904 40 10 CFCBRN COc1ccc(C)cc1NC(=O)Cc1ccc(N)cc1 ZINC000019263713 170763368 /nfs/dbraw/zinc/76/33/68/170763368.db2.gz KSEAVBQJCPZKNA-UHFFFAOYSA-N 0 0 270.332 2.767 40 10 CFCBRN Nc1ccc(OCC(=O)Nc2ccccc2Cl)cc1 ZINC000019281634 170771865 /nfs/dbraw/zinc/77/18/65/170771865.db2.gz ZSDSJFIONBUCCD-UHFFFAOYSA-N 0 0 276.723 2.940 40 10 CFCBRN CCOc1ccccc1NC(=O)COc1ccc(N)cc1 ZINC000031895818 171656197 /nfs/dbraw/zinc/65/61/97/171656197.db2.gz MOQQQLMYSMRJDU-UHFFFAOYSA-N 0 0 286.331 2.685 40 10 CFCBRN CC(C)N1C(=O)/C(=C/c2ccc[nH]2)SC1=S ZINC000003210481 275938562 /nfs/dbraw/zinc/93/85/62/275938562.db2.gz WEYABLLXBJZYIO-TWGQIWQCSA-N 0 0 252.364 2.624 40 10 CFCBRN Cc1cc2c(cc1C)C(=O)c1cc3c(cc1C2=O)OCO3 ZINC000005759654 280671705 /nfs/dbraw/zinc/67/17/05/280671705.db2.gz DJRJCEKUWKBYFX-UHFFFAOYSA-N 0 0 280.279 2.808 40 10 CFCBRN C[C@H]1C=CC[C@@H]2C(=O)c3cccc([N+](=O)[O-])c3C(=O)[C@H]12 ZINC000104214589 290317363 /nfs/dbraw/zinc/31/73/63/290317363.db2.gz IHKNRAXIHBVWCX-HOTUBEGUSA-N 0 0 271.272 2.802 40 10 CFCBRN O=C1c2c([N+](=O)[O-])c3ccccn3c2C(=O)c2ccccc21 ZINC000196805617 570381126 /nfs/dbraw/zinc/38/11/26/570381126.db2.gz WSWRXXYAXBCNQY-UHFFFAOYSA-N 0 0 292.250 2.623 40 10 CFCBRN C[C@H]1CCCN(c2ccc(CNC(=O)C3CC3)cc2)C1 ZINC000225385251 189748281 /nfs/dbraw/zinc/74/82/81/189748281.db2.gz OMGZNXDUMDKLGS-ZDUSSCGKSA-N 0 0 272.392 2.949 40 10 CFCBRN Nc1ccc(COCCOCc2ccc(N)cc2)cc1 ZINC000001598886 371686883 /nfs/dbraw/zinc/68/68/83/371686883.db2.gz YHAZVMSLVUQFGF-UHFFFAOYSA-N 0 0 272.348 2.584 40 10 CFCBRN CCC[C@H](C(=O)c1ccc(O)c(O)c1)N1CCCC1 ZINC000013682135 372041310 /nfs/dbraw/zinc/04/13/10/372041310.db2.gz KKTUFJIEHNEGDF-GFCCVEGCSA-N 0 0 263.337 2.545 40 10 in-vitro CFCBRN Cc1ccc(NC(=O)COc2ccc(N)cc2)cc1C ZINC000031896085 372422516 /nfs/dbraw/zinc/42/25/16/372422516.db2.gz ZELKTJSFAPCWMY-UHFFFAOYSA-N 0 0 270.332 2.903 40 10 CFCBRN CCOC(=O)C(=NNc1ccc(O)cc1)C(C)=O ZINC000104136488 375768942 /nfs/dbraw/zinc/76/89/42/375768942.db2.gz LHCCVJIVDUBHRD-GSDNHOAWSA-N 0 0 250.254 2.829 40 10 CFCBRN CN(C)/N=N\c1ccccc1C(=O)NCC(F)(F)F ZINC000104189317 375772181 /nfs/dbraw/zinc/77/21/81/375772181.db2.gz ZAKDJZOCQSWSQC-MSUUIHNZSA-N 0 0 274.246 2.539 40 10 CFCBRN Cc1cc(/N=N/c2cc(C)[n+]([O-])c(C)c2)cc(C)[n+]1[O-] ZINC000018038188 291631466 /nfs/dbraw/zinc/63/14/66/291631466.db2.gz PDDKFYBAZUFIBF-FOCLMDBBSA-N 0 0 272.308 2.602 40 10 CFCBRN O=C1C(=O)N(c2ccccc2)N=C1/N=N\c1ccccc1 ZINC000104218502 284780228 /nfs/dbraw/zinc/78/02/28/284780228.db2.gz YQTMGNWQPPQXPG-MSUUIHNZSA-N 0 0 278.271 2.700 40 10 CFCBRN Cc1cc(CO)c(C)n1-c1ccc(C)cc1[N+](=O)[O-] ZINC000223712559 382806844 /nfs/dbraw/zinc/80/68/44/382806844.db2.gz ZBEFCEMGCRYHPP-UHFFFAOYSA-N 0 0 260.293 2.803 40 10 CFCBRN Cc1ccc([N+](=O)[N-]N2C(=O)c3ccccc3C2=O)cc1 ZINC000104229972 393859286 /nfs/dbraw/zinc/85/92/86/393859286.db2.gz YILHIFXETPBRJJ-UHFFFAOYSA-N 0 0 281.271 2.800 40 10 CFCBRN Cc1cc(C=O)c(C)n1-c1ccc(F)cc1[N+](=O)[O-] ZINC000008733457 397537015 /nfs/dbraw/zinc/53/70/15/397537015.db2.gz OAUZVRWMOVPQDD-UHFFFAOYSA-N 0 0 262.240 2.954 40 10 CFCBRN CN(C)c1ccc([C@H]2NC(=O)c3ccccc32)cc1 ZINC000006273352 170187541 /nfs/dbraw/zinc/18/75/41/170187541.db2.gz USIGTOKZBCNDGL-OAHLLOKOSA-N 0 0 252.317 2.585 40 10 CFCBRN CCn1cc(NCc2ccc(N(C)C)cc2)c(C)n1 ZINC000020351799 171156292 /nfs/dbraw/zinc/15/62/92/171156292.db2.gz VYWOMHUQJQDORK-UHFFFAOYSA-N 0 0 258.369 2.890 40 10 CFCBRN COc1ccc([C@@H]2COc3c(ccc(O)c3O)C2)cc1 ZINC000001611947 277928488 /nfs/dbraw/zinc/92/84/88/277928488.db2.gz DMKTUGNUTHQWNI-LBPRGKRZSA-N 0 0 272.300 2.825 40 10 CFCBRN COc1cc2c(cc1C)C(=O)c1ccccc1C2=O ZINC000014488656 326816805 /nfs/dbraw/zinc/81/68/05/326816805.db2.gz YJILUWQPXMLLTN-UHFFFAOYSA-N 0 0 252.269 2.779 40 10 CFCBRN CC1=NN(c2ccccc2)C(=O)C1=CNCC(C)C ZINC000075284310 326922224 /nfs/dbraw/zinc/92/22/24/326922224.db2.gz GYQGXVBCYNFFDG-UVTDQMKNSA-N 0 0 257.337 2.539 40 10 CFCBRN N#[N+]C=C([O-])[C@@]1(c2ccccc2)O[C@H]1c1ccccc1 ZINC000005568086 534974001 /nfs/dbraw/zinc/97/40/01/534974001.db2.gz NOPIJYBBZPUPHE-JKSUJKDBSA-N 0 0 264.284 2.523 40 10 CFCBRN CCO/C=C1\SC(=S)N(c2cccc(O)c2)C1=O ZINC000001644646 371692193 /nfs/dbraw/zinc/69/21/93/371692193.db2.gz XSOJOURMWYLYHO-YFHOEESVSA-N 0 0 281.358 2.635 40 10 CFCBRN CCN1C(=O)/C(=C\c2ccccc2O)SC1=S ZINC000004579055 371866046 /nfs/dbraw/zinc/86/60/46/371866046.db2.gz CRSOOYGTUYGUSS-JXMROGBWSA-N 0 0 265.359 2.613 40 10 CFCBRN Oc1ccc(C2=Cc3cc(O)c(O)cc3OC2)cc1 ZINC000014982977 372077345 /nfs/dbraw/zinc/07/73/45/372077345.db2.gz DPGRBFWWYBMPIF-UHFFFAOYSA-N 0 0 256.257 2.736 40 10 CFCBRN CC(=O)OCCC/C(=C/c1ccc(N(C)C)cc1)[N+](=O)[O-] ZINC000017421436 372134776 /nfs/dbraw/zinc/13/47/76/372134776.db2.gz ZVWZKEKGFJNCNL-PTNGSMBKSA-N 0 0 292.335 2.714 40 10 CFCBRN Oc1cc2c(cc1O)[C@@H](c1ccccc1Cl)NCC2 ZINC000019691267 372180711 /nfs/dbraw/zinc/18/07/11/372180711.db2.gz IHZGTTDTUCVMNX-OAHLLOKOSA-N 0 0 275.735 2.986 40 10 CFCBRN C[C@@H]1Cc2ccccc2N1C(=O)Cc1ccc(N)cc1 ZINC000019281539 372155012 /nfs/dbraw/zinc/15/50/12/372155012.db2.gz ZWWWANQOKHREQC-GFCCVEGCSA-N 0 0 266.344 2.789 40 10 CFCBRN Nc1ccc(Cc2nc(COc3ccccc3)no2)cc1 ZINC000054436033 373524644 /nfs/dbraw/zinc/52/46/44/373524644.db2.gz CSOYYXCASBZHER-UHFFFAOYSA-N 0 0 281.315 2.822 40 10 CFCBRN Cc1cc(N2CCCC2)nc(Nc2ccc(N)cc2)n1 ZINC000217504695 382786977 /nfs/dbraw/zinc/78/69/77/382786977.db2.gz CMICVFZNJMVXSK-UHFFFAOYSA-N 0 0 269.352 2.711 40 10 CFCBRN COC(=O)c1cc(C)n(-c2ccccc2OC)c1C ZINC000223709620 382806855 /nfs/dbraw/zinc/80/68/55/382806855.db2.gz YBCGLXGFQQYFHW-UHFFFAOYSA-N 0 0 259.305 2.889 40 10 CFCBRN Cc1ccc(C)n1-c1ccc([C@@H]2CCCN2C=O)cn1 ZINC000072216749 256710890 /nfs/dbraw/zinc/71/08/90/256710890.db2.gz WOIUSUYLNONVHC-HNNXBMFYSA-N 0 0 269.348 2.782 40 10 CFCBRN COC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000004792027 170017900 /nfs/dbraw/zinc/01/79/00/170017900.db2.gz CESNWXSYWZEOEI-UHFFFAOYSA-N 0 0 281.267 2.640 40 10 CFCBRN CC1=NNC(=O)/C1=C/c1ccc(Cl)cc1Cl ZINC000017287882 278511719 /nfs/dbraw/zinc/51/17/19/278511719.db2.gz WPSBOEIHJMVOHH-RUDMXATFSA-N 0 0 255.104 2.883 40 10 CFCBRN CN(C)/N=N\c1c(Cl)cc(Cl)cc1C(N)=O ZINC000100374403 288929866 /nfs/dbraw/zinc/92/98/66/288929866.db2.gz LDIHNYMWLCYIFQ-YPKPFQOOSA-N 0 0 261.112 2.653 40 10 CFCBRN Cc1ccc([C@H]2O[C@]2(C([O-])=C[N+]#N)c2ccccc2)cc1 ZINC000005568094 539341950 /nfs/dbraw/zinc/34/19/50/539341950.db2.gz ZVOZVRJWLRUPSR-SJORKVTESA-N 0 0 278.311 2.832 40 10 CFCBRN CC(C)(C)OC(=O)NCc1ccc2cccnc2c1O ZINC000409443742 348603027 /nfs/dbraw/zinc/60/30/27/348603027.db2.gz SUFQABCQRRWZRG-UHFFFAOYSA-N 0 0 274.320 2.965 40 10 CFCBRN NC(=S)N1N=C(c2ccccc2)C[C@H]1c1ccccc1O ZINC000032598177 372447401 /nfs/dbraw/zinc/44/74/01/372447401.db2.gz YLYXKPTXJCYMDQ-AWEZNQCLSA-N 0 0 297.383 2.787 40 10 CFCBRN O=C1C[C@H](c2ccccc2)Oc2cc(O)c(O)c(O)c21 ZINC000014806959 284846844 /nfs/dbraw/zinc/84/68/44/284846844.db2.gz GPDJGLOROGNHJD-LLVKDONJSA-N 0 0 272.256 2.510 40 10 in-vitro CFCBRN Cc1nn(-c2ccc(C)cc2)c(C)c1/C=C1\C(=O)NN=C1C ZINC000408996292 380952726 /nfs/dbraw/zinc/95/27/26/380952726.db2.gz CVZFBWCREBQOQF-SXGWCWSVSA-N 0 0 294.358 2.687 40 10 CFCBRN CCN(CC)c1ccc(CNC(=O)c2cccnc2)cc1 ZINC000193745262 382724454 /nfs/dbraw/zinc/72/44/54/382724454.db2.gz IMEFAPHXWHBLLQ-UHFFFAOYSA-N 0 0 283.375 2.858 40 10 CFCBRN COc1ccc(-n2c(C)cc(CO)c2C)c([N+](=O)[O-])c1 ZINC000223711777 382806745 /nfs/dbraw/zinc/80/67/45/382806745.db2.gz KOJCMIXYPMURRQ-UHFFFAOYSA-N 0 0 276.292 2.503 40 10 CFCBRN CCOc1ccccc1NC(=S)NCc1ccccn1 ZINC000013838574 170603834 /nfs/dbraw/zinc/60/38/34/170603834.db2.gz IBOCMOMUYFPVKW-UHFFFAOYSA-N 0 0 287.388 2.967 40 10 CFCBRN C[C@H]1Cc2ccccc2N1C(=O)Cc1ccc(N)cc1 ZINC000019281540 170771664 /nfs/dbraw/zinc/77/16/64/170771664.db2.gz ZWWWANQOKHREQC-LBPRGKRZSA-N 0 0 266.344 2.789 40 10 CFCBRN CN(C)c1ccc(NC(=O)Cc2ccc(N)cc2)cc1 ZINC000020185820 171049476 /nfs/dbraw/zinc/04/94/76/171049476.db2.gz FMTKQJISYJNDTR-UHFFFAOYSA-N 0 0 269.348 2.516 40 10 CFCBRN CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccncc1 ZINC000100148322 276187107 /nfs/dbraw/zinc/18/71/07/276187107.db2.gz QRVAUZYSOAQOBD-RVDMUPIBSA-N 0 0 263.300 2.888 40 10 CFCBRN CCOC(=O)[C@H]1Nc2ccc([N+](=O)[O-])cc2[C@H]2C=CC[C@@H]21 ZINC000004140590 276295142 /nfs/dbraw/zinc/29/51/42/276295142.db2.gz JCIUGLPPPINZFD-MJVIPROJSA-N 0 0 288.303 2.612 40 10 CFCBRN Nc1nc2c(c(-c3cncs3)n1)CN(c1ccccc1)C2 ZINC000536558967 330365760 /nfs/dbraw/zinc/36/57/60/330365760.db2.gz OIXFFOKFVFPSHD-UHFFFAOYSA-N 0 0 295.371 2.533 40 10 CFCBRN CC(C)(C)Cc1nnc(COc2ccc(N)cc2)[nH]1 ZINC000062719613 518697368 /nfs/dbraw/zinc/69/73/68/518697368.db2.gz BLZIGOHYIUSNSZ-UHFFFAOYSA-N 0 0 260.341 2.555 40 10 CFCBRN CN(C)c1ccc(CNCc2ccn(C(F)F)n2)cc1 ZINC000256050340 522210372 /nfs/dbraw/zinc/21/03/72/522210372.db2.gz DRHFGYALRSMDGF-UHFFFAOYSA-N 0 0 280.322 2.634 40 10 CFCBRN NN[C@H](c1ccc(Cl)cc1)c1cc(F)ccc1O ZINC000199534144 527269970 /nfs/dbraw/zinc/26/99/70/527269970.db2.gz LFVXNHKWGPVQJW-CYBMUJFWSA-N 0 0 266.703 2.737 40 10 CFCBRN CC1=NN(C(=O)c2ccccc2)C(=O)/C1=C/c1ccco1 ZINC000408941634 528145966 /nfs/dbraw/zinc/14/59/66/528145966.db2.gz XLRVSNKKGZYWIX-GXDHUFHOSA-N 0 0 280.283 2.722 40 10 CFCBRN CCOC(=O)C(=NNc1ccccc1)C(=O)c1ccncc1 ZINC000104369719 185985868 /nfs/dbraw/zinc/98/58/68/185985868.db2.gz VSGWFHRCBLPDBN-HLAUDOPJSA-N 0 0 297.314 2.980 40 10 CFCBRN CN(C)c1ccc([C@@H]2N(C)c3ccccc3C(=O)N2C)cc1 ZINC000000843033 371652879 /nfs/dbraw/zinc/65/28/79/371652879.db2.gz GBOHJUQDELAZTL-QGZVFWFLSA-N 0 0 295.386 2.973 40 10 CFCBRN CCO/C=C1\SC(=S)N(c2ccc(O)cc2)C1=O ZINC000001564464 371681200 /nfs/dbraw/zinc/68/12/00/371681200.db2.gz SRIYULFKTDPKHW-YFHOEESVSA-N 0 0 281.358 2.635 40 10 CFCBRN O=[N+]([O-])c1ccc([O-])c(C[NH2+]C2CCCCC2)c1 ZINC000001644057 371692335 /nfs/dbraw/zinc/69/23/35/371692335.db2.gz HWHMRTDNJFFEIT-UHFFFAOYSA-N 0 0 250.298 2.723 40 10 CFCBRN CCCCN1C(=O)S[C@H](Nc2ccccc2OC)C1=O ZINC000012136843 371945314 /nfs/dbraw/zinc/94/53/14/371945314.db2.gz JVNFIGNKMQCLIQ-LBPRGKRZSA-N 0 0 294.376 2.929 40 10 CFCBRN CN(C)c1ccc(CNC(=O)c2cccc(F)c2)cc1 ZINC000015134388 372080340 /nfs/dbraw/zinc/08/03/40/372080340.db2.gz JYKLCPJPWQCXGI-UHFFFAOYSA-N 0 0 272.323 2.822 40 10 CFCBRN CN(C)Nc1cc(N)c(N=Nc2ccccc2)c(=O)[nH]1 ZINC000017968526 372137673 /nfs/dbraw/zinc/13/76/73/372137673.db2.gz QXHUBMZMKDWMKV-MSUUIHNZSA-N 0 0 272.312 2.673 40 10 CFCBRN CN(C)/N=N/c1c(Cl)cc(Cl)cc1C(N)=O ZINC000018024344 372138323 /nfs/dbraw/zinc/13/83/23/372138323.db2.gz LDIHNYMWLCYIFQ-BUHFOSPRSA-N 0 0 261.112 2.653 40 10 CFCBRN CN(C)c1ccc(CNc2cnn(CC(F)F)c2)cc1 ZINC000090190691 375002671 /nfs/dbraw/zinc/00/26/71/375002671.db2.gz IFVXHDICPDMRNI-UHFFFAOYSA-N 0 0 280.322 2.826 40 10 CFCBRN CN(C(=O)c1cccnc1-c1cncn1C)c1ccccc1 ZINC000257261098 190022771 /nfs/dbraw/zinc/02/27/71/190022771.db2.gz LFRWRGQGXOEUDM-UHFFFAOYSA-N 0 0 292.342 2.759 40 10 CFCBRN COc1cc(N2CCCC2)c(OC)cc1/C=C\[N+](=O)[O-] ZINC000409094776 380953586 /nfs/dbraw/zinc/95/35/86/380953586.db2.gz GCFCDYAXQPZXFX-YVMONPNESA-N 0 0 278.308 2.551 40 10 CFCBRN CC(C)(C)[C@H]1C[C@@H](C(C)(C)C)C([O-])=C([N+]#N)C1=O ZINC000016322765 393481898 /nfs/dbraw/zinc/48/18/98/393481898.db2.gz YJPAXEHZSANGLT-DTORHVGOSA-N 0 0 250.342 2.524 40 10 CFCBRN Cc1ccc2nc(N3C(=O)CSC3=S)sc2c1 ZINC000001766643 292391174 /nfs/dbraw/zinc/39/11/74/292391174.db2.gz JOCLFNGFUXVULE-UHFFFAOYSA-N 0 0 280.399 2.969 40 10 CFCBRN CCCCN1C(=O)S/C(=C\c2ccc(O)c(O)c2)C1=O ZINC000005552376 170112314 /nfs/dbraw/zinc/11/23/14/170112314.db2.gz WJHQPCRASPMJIW-WQLSENKSSA-N 0 0 293.344 2.934 40 10 CFCBRN COc1ccc2ccccc2c1C=C1SC(N)=NC1=O ZINC000006174656 170180182 /nfs/dbraw/zinc/18/01/82/170180182.db2.gz DYLKVZWJUWGIOK-MDWZMJQESA-N 0 0 284.340 2.777 40 10 CFCBRN C[C@H](Cc1ccccc1)[NH2+]CC(=O)c1ccc(O)c(O)c1 ZINC000006494144 170206453 /nfs/dbraw/zinc/20/64/53/170206453.db2.gz XCVZMAGJKSOXDE-GFCCVEGCSA-N 0 0 285.343 2.501 40 10 CFCBRN CCOc1c(C=C2SC(=S)NC2=O)cccc1OC ZINC000006944093 170258089 /nfs/dbraw/zinc/25/80/89/170258089.db2.gz LXMUIZLLTWJBNZ-YFHOEESVSA-N 0 0 295.385 2.994 40 10 CFCBRN COc1ccc(NC(=O)CCc2ccc(N)cc2)cc1 ZINC000020186767 171050608 /nfs/dbraw/zinc/05/06/08/171050608.db2.gz YWEDIHYZZJJIFR-UHFFFAOYSA-N 0 0 270.332 2.849 40 10 CFCBRN CC1(C)CC(=O)C(CC2C(=O)c3ccccc3C2=O)C(=O)C1 ZINC000102978345 278184136 /nfs/dbraw/zinc/18/41/36/278184136.db2.gz MYIHHCUWXKCHDY-UHFFFAOYSA-N 0 0 298.338 2.646 40 10 CFCBRN CC1(C)CC2=NOS3=C2C(=NO3)[C@H]1c1ccccn1 ZINC000017175975 278191442 /nfs/dbraw/zinc/19/14/42/278191442.db2.gz QLFVKGGFKNQVBB-VTZGEWFSSA-N 0 0 275.333 2.639 40 10 CFCBRN COc1ccc(-c2nnc(COc3ccc(N)cc3)[nH]2)cc1 ZINC000062719583 523212085 /nfs/dbraw/zinc/21/20/85/523212085.db2.gz GXSHSDWOZVYFSR-UHFFFAOYSA-N 0 0 296.330 2.642 40 10 CFCBRN Nc1ccc(OCCOc2ccc([N+](=O)[O-])cc2)cc1 ZINC000001710092 371699879 /nfs/dbraw/zinc/69/98/79/371699879.db2.gz DQYOYWNAUXFAHW-UHFFFAOYSA-N 0 0 274.276 2.635 40 10 CFCBRN CN(C)c1ccc(CNCc2ccn(CC(F)F)n2)cc1 ZINC000256053393 190004850 /nfs/dbraw/zinc/00/48/50/190004850.db2.gz RGGYCYCGOKFTFN-UHFFFAOYSA-N 0 0 294.349 2.504 40 10 CFCBRN CCN1C(=O)C(=Cc2cc(C)n(C3CC3)c2C)NC1=S ZINC000409148873 380955151 /nfs/dbraw/zinc/95/51/51/380955151.db2.gz SZZNRGBZVUZKHX-JYRVWZFOSA-N 0 0 289.404 2.517 40 10 CFCBRN C[C@@H]1CCCCN1c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000032500109 296321025 /nfs/dbraw/zinc/32/10/25/296321025.db2.gz XAYSSVFRLFFPMI-SECBINFHSA-N 0 0 264.281 2.702 40 10 CFCBRN CCOC(=O)[C@H]1Nc2ccc(C(C)=O)cc2[C@H]2C=CC[C@H]21 ZINC000005736886 393463005 /nfs/dbraw/zinc/46/30/05/393463005.db2.gz UBWUFNYNGFDLEH-ZENOOKHLSA-N 0 0 285.343 2.906 40 10 CFCBRN O=C1OC2(CCCCC2)OC(=O)C1=Cc1ccc(F)cc1 ZINC000058865777 397590060 /nfs/dbraw/zinc/59/00/60/397590060.db2.gz GWFLTYRCSYLFDF-UHFFFAOYSA-N 0 0 290.290 2.970 40 10 CFCBRN Nc1ccc2c(c1)C1(CCOCC1)C(=O)N2c1ccccc1 ZINC000306130554 295357544 /nfs/dbraw/zinc/35/75/44/295357544.db2.gz JJNRPUWXSUTWCB-UHFFFAOYSA-N 0 0 294.354 2.995 40 10 CFCBRN Nc1ccc(OCc2nc(-c3cccc(F)c3)n[nH]2)cc1 ZINC000062719608 527497460 /nfs/dbraw/zinc/49/74/60/527497460.db2.gz PHRWJGLOFBVXFS-UHFFFAOYSA-N 0 0 284.294 2.772 40 10 CFCBRN Cc1nn(-c2ccc(Nc3ccc(N)cc3)nn2)c(C)c1C ZINC000217506521 282241216 /nfs/dbraw/zinc/24/12/16/282241216.db2.gz HGMFQLGIIMHLTL-UHFFFAOYSA-N 0 0 294.362 2.913 40 10 CFCBRN COc1ccc(N2CCN(c3ccccc3)CC2)c(N)c1 ZINC000211816662 348159413 /nfs/dbraw/zinc/15/94/13/348159413.db2.gz AJEDVGUZKTUHJL-UHFFFAOYSA-N 0 0 283.375 2.604 40 10 CFCBRN COC(=O)CN1c2ccc(OC)cc2[C@@H](C)CC1(C)C ZINC000223828278 283833780 /nfs/dbraw/zinc/83/37/80/283833780.db2.gz XWJHBHQGLDCAQO-NSHDSACASA-N 0 0 277.364 2.960 40 10 CFCBRN COc1cccc(CNc2n[nH]c3nc(C)cc(C)c23)c1O ZINC000012154411 371948506 /nfs/dbraw/zinc/94/85/06/371948506.db2.gz DGEUBPSBEPMAAR-UHFFFAOYSA-N 0 0 298.346 2.901 40 10 CFCBRN CCC[C@@H](C(=O)c1ccc(O)c(O)c1)N1CCCC1 ZINC000013682138 372041932 /nfs/dbraw/zinc/04/19/32/372041932.db2.gz KKTUFJIEHNEGDF-LBPRGKRZSA-N 0 0 263.337 2.545 40 10 in-vitro CFCBRN CCCNC(C)=C1C(=O)N(c2ccc(F)cc2)N=C1C ZINC000017007410 372124545 /nfs/dbraw/zinc/12/45/45/372124545.db2.gz OKRUUOOGQJMQPC-UVTDQMKNSA-N 0 0 275.327 2.822 40 10 CFCBRN O=C1C=CC(=NNc2n[nH]c(C(F)(F)F)n2)C=C1 ZINC000102875652 375697514 /nfs/dbraw/zinc/69/75/14/375697514.db2.gz RBNKFODPVNTZFV-PEZBUJJGSA-N 0 0 257.175 2.945 40 10 CFCBRN Cc1cc(C=C2SC(=O)NC2=O)c(C)n1-c1ccccn1 ZINC000409248727 380955749 /nfs/dbraw/zinc/95/57/49/380955749.db2.gz IFUUCQJRPURQAM-XYOKQWHBSA-N 0 0 299.355 2.813 40 10 CFCBRN Nc1ccc(Nc2n[nH]c(-c3ccccc3)n2)cc1 ZINC000039320600 184545843 /nfs/dbraw/zinc/54/58/43/184545843.db2.gz VIYJGQUNJUTIPJ-UHFFFAOYSA-N 0 0 251.293 2.798 40 10 CFCBRN Cc1cc(C)n(-c2ccc(Nc3ccc(N)cc3)nn2)n1 ZINC000217506632 382786760 /nfs/dbraw/zinc/78/67/60/382786760.db2.gz OPIOSHWOFUPGNH-UHFFFAOYSA-N 0 0 280.335 2.605 40 10 CFCBRN COc1cccc(-c2nc(Cc3ccc(N)cc3)no2)c1 ZINC000217684791 382787349 /nfs/dbraw/zinc/78/73/49/382787349.db2.gz OPUHAMROBVYKOO-UHFFFAOYSA-N 0 0 281.315 2.918 40 10 CFCBRN Cc1ccc(C)n1-c1ccc([C@H]2CCCN2C=O)cn1 ZINC000072216750 393644813 /nfs/dbraw/zinc/64/48/13/393644813.db2.gz WOIUSUYLNONVHC-OAHLLOKOSA-N 0 0 269.348 2.782 40 10 CFCBRN Oc1cc2c(cc1O)[C@H](c1ccccc1Cl)NCC2 ZINC000019691265 296590857 /nfs/dbraw/zinc/59/08/57/296590857.db2.gz IHZGTTDTUCVMNX-HNNXBMFYSA-N 0 0 275.735 2.986 40 10 CFCBRN CC(=O)OCCC/C(=C\c1ccc(N(C)C)cc1)[N+](=O)[O-] ZINC000004823060 170023832 /nfs/dbraw/zinc/02/38/32/170023832.db2.gz ZVWZKEKGFJNCNL-RVDMUPIBSA-N 0 0 292.335 2.714 40 10 CFCBRN COC(=O)c1ccc(-n2c(C)cc(CO)c2C)c(C)c1 ZINC000008701675 170346977 /nfs/dbraw/zinc/34/69/77/170346977.db2.gz HPYNMEXSAFAHLG-UHFFFAOYSA-N 0 0 273.332 2.681 40 10 CFCBRN O=C(OCc1ccccc1)N1CCc2cc(O)c(O)cc21 ZINC000034537699 171843196 /nfs/dbraw/zinc/84/31/96/171843196.db2.gz IOKWTWPEEJJYFC-UHFFFAOYSA-N 0 0 285.299 2.797 40 10 CFCBRN CCN(CC)c1ccc(C[NH2+][C@@H](C(=O)[O-])C(C)C)cc1 ZINC000043430157 175042541 /nfs/dbraw/zinc/04/25/41/175042541.db2.gz GEGVXLYBNBVUPI-OAHLLOKOSA-N 0 0 278.396 2.732 40 10 CFCBRN COC(=O)c1ccc(CCc2ccc(N)cc2)cc1 ZINC000075759780 176777535 /nfs/dbraw/zinc/77/75/35/176777535.db2.gz KBYNQGMMCMCOOA-UHFFFAOYSA-N 0 0 255.317 2.841 40 10 CFCBRN CN1C(=O)/C(=C\C=C\c2ccco2)SC1=S ZINC000012695008 276871986 /nfs/dbraw/zinc/87/19/86/276871986.db2.gz TXSBXVQHBRKRBC-PPVYKKJJSA-N 0 0 251.332 2.667 40 10 CFCBRN CC(C)(C)c1nc2c(o1)C(=O)c1ccccc1C2=O ZINC000001628997 277275058 /nfs/dbraw/zinc/27/50/58/277275058.db2.gz XYJGAIQEWRRGAX-UHFFFAOYSA-N 0 0 255.273 2.748 40 10 CFCBRN Cc1ccc([C@@H]2O[C@@]2(C([O-])=C[N+]#N)c2ccccc2)cc1 ZINC000005568092 539340889 /nfs/dbraw/zinc/34/08/89/539340889.db2.gz ZVOZVRJWLRUPSR-DLBZAZTESA-N 0 0 278.311 2.832 40 10 CFCBRN CCCNC(=O)NCc1ccc(N2CCCCC2)cc1 ZINC000049371615 535094535 /nfs/dbraw/zinc/09/45/35/535094535.db2.gz NKTNGZRFGNPLMB-UHFFFAOYSA-N 0 0 275.396 2.886 40 10 CFCBRN COc1cccc([C@H]2Oc3ccccc3C(=O)C2=O)c1OC ZINC000604250683 351203885 /nfs/dbraw/zinc/20/38/85/351203885.db2.gz SAPKZXLOBODVAB-QGZVFWFLSA-N 0 0 298.294 2.589 40 10 CFCBRN C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC(=O)C2=O ZINC000004655105 371869929 /nfs/dbraw/zinc/86/99/29/371869929.db2.gz ANPHVANSJXDRTP-LLDVTBCESA-N 0 0 284.355 2.996 40 10 endogenous,in-man CFCBRN CCc1cccc(CC)c1NN=C1C(=O)N=C(N)N=C1N ZINC000016952160 372123582 /nfs/dbraw/zinc/12/35/82/372123582.db2.gz PQPYKLBMYWKKBS-FMQUCBEESA-N 0 0 286.339 2.887 40 10 CFCBRN CCN1C(=O)/C(=C\c2cccc(C)n2)SC1=S ZINC000017163040 372129243 /nfs/dbraw/zinc/12/92/43/372129243.db2.gz VYXLEODTIGJFOI-JXMROGBWSA-N 0 0 264.375 2.611 40 10 CFCBRN Oc1ccc(CNc2cccnc2Cl)cc1O ZINC000036982663 372622710 /nfs/dbraw/zinc/62/27/10/372622710.db2.gz ARIHMTNRDGHKQX-UHFFFAOYSA-N 0 0 250.685 2.758 40 10 CFCBRN CC[C@@H](C)N1C(=O)S/C(=C/c2ccc(O)c(O)c2)C1=O ZINC000409011778 380954091 /nfs/dbraw/zinc/95/40/91/380954091.db2.gz HPAZGLIYYMFBKH-LQGZHCLWSA-N 0 0 293.344 2.933 40 10 CFCBRN C[C@@H]1CCCN(c2ccc(CNC(=O)C3CC3)cc2)C1 ZINC000225385220 382814888 /nfs/dbraw/zinc/81/48/88/382814888.db2.gz OMGZNXDUMDKLGS-CYBMUJFWSA-N 0 0 272.392 2.949 40 10 CFCBRN CC1(C)CC2=NOS3=C2C(=NO3)[C@@H]1c1ccccn1 ZINC000016952627 393481225 /nfs/dbraw/zinc/48/12/25/393481225.db2.gz QLFVKGGFKNQVBB-IHBJSSOOSA-N 0 0 275.333 2.639 40 10 CFCBRN O=C1OC2(CCCCC2)OC(=O)C1=Cc1cccc(O)c1 ZINC000058865675 397589999 /nfs/dbraw/zinc/58/99/99/397589999.db2.gz CFTXLCVXASBSSL-UHFFFAOYSA-N 0 0 288.299 2.536 40 10 CFCBRN CCO/C=C1/SC(=S)N(c2cccc(O)c2)C1=O ZINC000005807839 170142158 /nfs/dbraw/zinc/14/21/58/170142158.db2.gz XSOJOURMWYLYHO-JXMROGBWSA-N 0 0 281.358 2.635 40 10 CFCBRN CCOC(=O)c1ccc(-n2c(C)cc(CO)c2C)cc1 ZINC000008701660 170346999 /nfs/dbraw/zinc/34/69/99/170346999.db2.gz FVKFFLVEPLGHCA-UHFFFAOYSA-N 0 0 273.332 2.763 40 10 CFCBRN Cc1ccc(NC(=O)COc2ccc(N)cc2)cc1 ZINC000019270681 170766676 /nfs/dbraw/zinc/76/66/76/170766676.db2.gz ZEMSAIAAJKVQLU-UHFFFAOYSA-N 0 0 256.305 2.595 40 10 CFCBRN CC(=O)c1ccc(NC(=O)Cc2ccc(N)cc2)cc1 ZINC000020185808 171049283 /nfs/dbraw/zinc/04/92/83/171049283.db2.gz TUVUSSHURVEZTD-UHFFFAOYSA-N 0 0 268.316 2.653 40 10 CFCBRN Nc1ccc(CC(=O)Nc2c(F)cccc2F)cc1 ZINC000020185875 171049674 /nfs/dbraw/zinc/04/96/74/171049674.db2.gz IKBXSNBJIRASRQ-UHFFFAOYSA-N 0 0 262.259 2.728 40 10 CFCBRN CC(C)OC(=O)c1sc2nc3c(cc2c1N)CCC3 ZINC000004451130 275658239 /nfs/dbraw/zinc/65/82/39/275658239.db2.gz QUEBRPAKTPPRMY-UHFFFAOYSA-N 0 0 276.361 2.932 40 10 CFCBRN CCOC(=O)[C@H]1Nc2c(cccc2[N+](=O)[O-])[C@H]2C=CC[C@@H]21 ZINC000012404108 276294744 /nfs/dbraw/zinc/29/47/44/276294744.db2.gz SUGWMTABQUGZKF-PUYPPJJSSA-N 0 0 288.303 2.612 40 10 CFCBRN COc1cccc2c1C(=O)c1c(OC)cc(C)cc1C2=O ZINC000004716483 278025407 /nfs/dbraw/zinc/02/54/07/278025407.db2.gz LODCICIWBUFMMY-UHFFFAOYSA-N 0 0 282.295 2.788 40 10 CFCBRN O=C1NC(=S)S/C1=C\c1ccnc2ccccc12 ZINC000013213589 280281965 /nfs/dbraw/zinc/28/19/65/280281965.db2.gz GTYFFRFEABSUHZ-XFFZJAGNSA-N 0 0 272.354 2.724 40 10 CFCBRN CCN1C(=O)N/C(=C/c2cc(C)n(C(C)C)c2C)C1=O ZINC000409231025 528952408 /nfs/dbraw/zinc/95/24/08/528952408.db2.gz HTFJTIZCGWZDFT-MDWZMJQESA-N 0 0 275.352 2.598 40 10 CFCBRN COc1ccc(N2CCN(c3ccc(N)cc3C)CC2)cc1 ZINC000256049801 348305595 /nfs/dbraw/zinc/30/55/95/348305595.db2.gz BLZKUWKKFUZEMU-UHFFFAOYSA-N 0 0 297.402 2.912 40 10 CFCBRN Oc1ccc(Cc2nccc3cc(O)c(O)cc32)cc1O ZINC000022910125 372248428 /nfs/dbraw/zinc/24/84/28/372248428.db2.gz MXQKCNCLQIHHJA-UHFFFAOYSA-N 0 0 283.283 2.648 40 10 in-man CFCBRN Cc1ccc([C@@H]2O[C@]2(C([O-])=C[N+]#N)c2ccccc2)cc1 ZINC000005568095 170114538 /nfs/dbraw/zinc/11/45/38/170114538.db2.gz ZVOZVRJWLRUPSR-IRXDYDNUSA-N 0 0 278.311 2.832 40 10 CFCBRN CCOC(=O)/C(Cl)=C/c1ccc(N(C)C)cc1 ZINC000033948683 171828072 /nfs/dbraw/zinc/82/80/72/171828072.db2.gz WNDNFZAHDSJBKK-XFXZXTDPSA-N 0 0 253.729 2.895 40 10 CFCBRN CCOC(=O)[C@H]1Nc2ccc([N+](=O)[O-])cc2[C@H]2C=CC[C@H]21 ZINC000004140588 279622860 /nfs/dbraw/zinc/62/28/60/279622860.db2.gz JCIUGLPPPINZFD-WDMOLILDSA-N 0 0 288.303 2.612 40 10 CFCBRN O=C1NC(=S)C(=Cc2ccc([N+](=O)[O-])cc2)S1 ZINC000028166566 280281157 /nfs/dbraw/zinc/28/11/57/280281157.db2.gz ADPLROBYTCRDQH-VMPITWQZSA-N 0 0 266.303 2.720 40 10 CFCBRN Cc1ccc2c(c1)C(=O)c1cc3c(cc1C2=O)OCCO3 ZINC000035327169 281050994 /nfs/dbraw/zinc/05/09/94/281050994.db2.gz ONICPGVJAJODNY-UHFFFAOYSA-N 0 0 280.279 2.542 40 10 CFCBRN Cc1cccc(-c2nnc(COc3ccc(N)cc3)[nH]2)c1 ZINC000062719569 524119723 /nfs/dbraw/zinc/11/97/23/524119723.db2.gz JMPCDLXJYLYWDP-UHFFFAOYSA-N 0 0 280.331 2.941 40 10 CFCBRN Cc1c(O)c([C@@H](C)NN)ccc1OCc1ccccc1 ZINC000199536683 525879052 /nfs/dbraw/zinc/87/90/52/525879052.db2.gz KATOWSZJBACDPO-GFCCVEGCSA-N 0 0 272.348 2.804 40 10 CFCBRN CCCN1C(=O)/C(=C\c2ccccc2)C(C(=O)OC)=C1C ZINC000000574561 346205444 /nfs/dbraw/zinc/20/54/44/346205444.db2.gz BDYCNOQRTCNVFJ-KAMYIIQDSA-N 0 0 285.343 2.769 40 10 CFCBRN COc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1 ZINC000003547539 136553171 /nfs/dbraw/zinc/55/31/71/136553171.db2.gz LLSAWDKDTBCCSO-UHFFFAOYSA-N 0 0 296.370 2.658 40 10 CFCBRN Cc1cc(O)ccc1NS(=O)(=O)c1ccccc1 ZINC000000383573 371600765 /nfs/dbraw/zinc/60/07/65/371600765.db2.gz MFXQIOMFXXIRQI-UHFFFAOYSA-N 0 0 263.318 2.501 40 10 CFCBRN C[NH2+]Cc1c([O-])ccc2c(-c3ccccc3)cc(=O)oc21 ZINC000001588008 371684448 /nfs/dbraw/zinc/68/44/48/371684448.db2.gz MUJOHBILDJQHEF-UHFFFAOYSA-N 0 0 281.311 2.885 40 10 CFCBRN CC(=O)c1ccc(NCc2cc(O)ccc2O)cc1 ZINC000001651674 371692576 /nfs/dbraw/zinc/69/25/76/371692576.db2.gz XOGKCEFOHLEFQU-UHFFFAOYSA-N 0 0 257.289 2.913 40 10 CFCBRN Nc1cccc2c1C(=O)c1ccc(Cl)cc1C2=O ZINC000004365519 371853027 /nfs/dbraw/zinc/85/30/27/371853027.db2.gz CCEGIXWXBRNFOS-UHFFFAOYSA-N 0 0 257.676 2.698 40 10 CFCBRN Nc1ccc(Cc2nc(Cc3ccccc3)no2)cc1 ZINC000019772073 372183490 /nfs/dbraw/zinc/18/34/90/372183490.db2.gz FEPBMKZFPLXLNF-UHFFFAOYSA-N 0 0 265.316 2.833 40 10 CFCBRN COc1ccccc1-c1noc(Cc2ccc(N)cc2)n1 ZINC000019771977 372183898 /nfs/dbraw/zinc/18/38/98/372183898.db2.gz NTMQNWIIUYTMSF-UHFFFAOYSA-N 0 0 281.315 2.918 40 10 CFCBRN Cc1ccc(NC(=O)COc2ccc(N)cc2)c(C)c1 ZINC000031895791 372422670 /nfs/dbraw/zinc/42/26/70/372422670.db2.gz RMBLCVAVKZCTKY-UHFFFAOYSA-N 0 0 270.332 2.903 40 10 CFCBRN CN(C)c1ccc(CNc2cc(C3CC3)nn2C)cc1 ZINC000256053211 190004453 /nfs/dbraw/zinc/00/44/53/190004453.db2.gz QNFLEKSNWZGLSU-UHFFFAOYSA-N 0 0 270.380 2.976 40 10 CFCBRN CCn1cccc1/C=C1\SC(=S)N(CC)C1=O ZINC000409375013 380957765 /nfs/dbraw/zinc/95/77/65/380957765.db2.gz DCXAUFLOGMNWHZ-NTMALXAHSA-N 0 0 266.391 2.729 40 10 CFCBRN COC(=O)c1cc(C)n(-c2cccc(OC)c2)c1C ZINC000223709778 382806893 /nfs/dbraw/zinc/80/68/93/382806893.db2.gz PZEZIKODSHQOBU-UHFFFAOYSA-N 0 0 259.305 2.889 40 10 CFCBRN Cc1cc2c(c3nocc31)C(=O)c1ccccc1C2=O ZINC000005883241 393462838 /nfs/dbraw/zinc/46/28/38/393462838.db2.gz CSLKMYOHINILJD-UHFFFAOYSA-N 0 0 263.252 2.912 40 10 CFCBRN Cc1ccc(C=C2C(=O)OC3(CCCC3)OC2=O)cc1 ZINC000058866151 397590029 /nfs/dbraw/zinc/59/00/29/397590029.db2.gz USPJDXZYSXCEMC-UHFFFAOYSA-N 0 0 272.300 2.749 40 10 CFCBRN CCOC(=O)/C(=C\c1ccc(N(C)C)cc1)N(CC)CC ZINC000005499348 170104665 /nfs/dbraw/zinc/10/46/65/170104665.db2.gz XVPXRVPMLURFFP-DTQAZKPQSA-N 0 0 290.407 2.998 40 10 CFCBRN COc1ccc([C@@H]2COc3cc(O)c(O)cc3C2)cc1 ZINC000001607536 277928335 /nfs/dbraw/zinc/92/83/35/277928335.db2.gz HEMAEFVLALEJDS-LBPRGKRZSA-N 0 0 272.300 2.825 40 10 CFCBRN Cc1cc2c(c(C)c1O)C(=O)c1ccccc1C2=O ZINC000225769848 280671686 /nfs/dbraw/zinc/67/16/86/280671686.db2.gz WVGIWASPAIGKMZ-UHFFFAOYSA-N 0 0 252.269 2.784 40 10 CFCBRN COc1ccc2c(c1C)C(=O)c1ccccc1C2=O ZINC000225782481 333182337 /nfs/dbraw/zinc/18/23/37/333182337.db2.gz AMNYMQBRASXKOX-UHFFFAOYSA-N 0 0 252.269 2.779 40 10 CFCBRN Cc1cc(CN2CCOCC2)c(C)n1-c1ccccc1 ZINC000196077207 524699047 /nfs/dbraw/zinc/69/90/47/524699047.db2.gz BHEBNOYXOZAOJU-UHFFFAOYSA-N 0 0 270.376 2.926 40 10 CFCBRN Cc1c(NCc2ccc(N(C)C)cc2)cnn1CCF ZINC000256050559 525870760 /nfs/dbraw/zinc/87/07/60/525870760.db2.gz FNBYQBABTWSIMF-UHFFFAOYSA-N 0 0 276.359 2.839 40 10 CFCBRN C/C(NCC(C)C)=C1\C(C)=NN(c2ccccc2)C1=O ZINC000103916177 527538949 /nfs/dbraw/zinc/53/89/49/527538949.db2.gz OHCQFIKBTRCELD-QINSGFPZSA-N 0 0 271.364 2.929 40 10 CFCBRN CCN1C(=O)/C(=C\c2cccc(C)c2)C(C(=O)OC)=C1C ZINC000000573218 371641945 /nfs/dbraw/zinc/64/19/45/371641945.db2.gz ASHFHQPLWKUBQD-UVTDQMKNSA-N 0 0 285.343 2.688 40 10 CFCBRN O=C(/C=C/c1ccc(O)c(O)c1)OCc1ccccc1 ZINC000001642250 371689904 /nfs/dbraw/zinc/68/99/04/371689904.db2.gz WWVKQTNONPWVEL-VQHVLOKHSA-N 0 0 270.284 2.854 40 10 in-vitro CFCBRN CCCC1=NN(c2ccc(F)cc2)C(=O)C1=CNC1CC1 ZINC000012410843 371961147 /nfs/dbraw/zinc/96/11/47/371961147.db2.gz ULAABAFEHXIGCM-UVTDQMKNSA-N 0 0 287.338 2.964 40 10 CFCBRN COc1cc(OC)c(N2CCC(=O)CC2)cc1Cl ZINC000019511419 372172017 /nfs/dbraw/zinc/17/20/17/372172017.db2.gz YBERZWFCQPHSOK-UHFFFAOYSA-N 0 0 269.728 2.527 40 10 CFCBRN Nc1ccc(Cc2nnc(-c3ccccc3)o2)cc1 ZINC000019771740 372184264 /nfs/dbraw/zinc/18/42/64/372184264.db2.gz LPWMNQNUDPPLBY-UHFFFAOYSA-N 0 0 251.289 2.910 40 10 CFCBRN Cc1cc(C)cc(NC(=O)COc2ccc(N)cc2)c1 ZINC000031896038 372422344 /nfs/dbraw/zinc/42/23/44/372422344.db2.gz QFLSHZLBADRUMQ-UHFFFAOYSA-N 0 0 270.332 2.903 40 10 CFCBRN CC1=C[C@H]2CC[C@@H]1[C@]13O[C@]21C(=O)c1ccccc1C3=O ZINC000045070949 373014886 /nfs/dbraw/zinc/01/48/86/373014886.db2.gz JGKPUBSSOANYGS-NGDYIBGOSA-N 0 0 266.296 2.560 40 10 CFCBRN Cc1nn(CC(C)C)cc1NCc1ccc(O)cc1O ZINC000256053041 190004207 /nfs/dbraw/zinc/00/42/07/190004207.db2.gz PTCUPLPWTFLZBO-UHFFFAOYSA-N 0 0 275.352 2.871 40 10 CFCBRN O=C1C=CC(=O)N1c1c2ccccc2nc2ccccc21 ZINC000004513996 296313962 /nfs/dbraw/zinc/31/39/62/296313962.db2.gz NCFIKBMPEOEIED-UHFFFAOYSA-N 0 0 274.279 2.817 40 10 in-vitro CFCBRN CCOc1ccccc1/C=C1\SC(=S)N(C)C1=O ZINC000409349651 380956944 /nfs/dbraw/zinc/95/69/44/380956944.db2.gz VSKJCCDFZQKAHG-FLIBITNWSA-N 0 0 279.386 2.916 40 10 CFCBRN 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280858606 /nfs/dbraw/zinc/85/86/06/280858606.db2.gz BEPJRBYEIDAIND-JXMROGBWSA-N 0 0 264.375 2.738 40 10 CFCBRN Nc1ccc(OCc2nnc(-c3ccc(F)cc3)[nH]2)cc1 ZINC000062719606 527496686 /nfs/dbraw/zinc/49/66/86/527496686.db2.gz VMLHYSMVPUFEEB-UHFFFAOYSA-N 0 0 284.294 2.772 40 10 CFCBRN CCc1ccc(/C=C2\C(=O)N(CC)C(C)=C2C(=O)OC)cc1 ZINC000409065186 529584562 /nfs/dbraw/zinc/58/45/62/529584562.db2.gz DWXDEMQLDGXDMZ-PTNGSMBKSA-N 0 0 299.370 2.942 40 10 CFCBRN Cc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)s1 ZINC000208687769 348157450 /nfs/dbraw/zinc/15/74/50/348157450.db2.gz BZMXDVWVZHZVNW-LCYFTJDESA-N 0 0 284.340 2.518 40 10 CFCBRN COc1ccc([C@H]2Oc3ccccc3C(=O)C2=O)cc1 ZINC000218571619 348167190 /nfs/dbraw/zinc/16/71/90/348167190.db2.gz XNOITWUHMSDBAL-MRXNPFEDSA-N 0 0 268.268 2.581 40 10 CFCBRN CCN1C(=O)C(=C2C=C(C)OC(C)=C2)SC1=S ZINC000584906229 348733785 /nfs/dbraw/zinc/73/37/85/348733785.db2.gz HHWWPZDXSBVCTF-UHFFFAOYSA-N 0 0 267.375 2.959 40 10 CFCBRN CCOc1cccc(NC(=S)NCc2ccccn2)c1 ZINC000225329864 189746551 /nfs/dbraw/zinc/74/65/51/189746551.db2.gz GIAHDOPTSSFZLX-UHFFFAOYSA-N 0 0 287.388 2.967 40 10 CFCBRN O=C1NC(=S)S/C1=C\C=C\c1ccccc1[N+](=O)[O-] ZINC000002045563 371715789 /nfs/dbraw/zinc/71/57/89/371715789.db2.gz YJHOWNVOZSVMOV-JEFLAVHQSA-N 0 0 292.341 2.640 40 10 CFCBRN C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC(=O)C2=O ZINC000004655107 371869822 /nfs/dbraw/zinc/86/98/22/371869822.db2.gz ANPHVANSJXDRTP-XSWJXKHESA-N 0 0 284.355 2.996 40 10 endogenous,in-man CFCBRN Oc1ccc(OCc2ccccc2)cc1CN1CCOCC1 ZINC000031961998 372423937 /nfs/dbraw/zinc/42/39/37/372423937.db2.gz ISVXNHIOWVMNSM-UHFFFAOYSA-N 0 0 299.370 2.803 40 10 CFCBRN O=[N+]([O-])c1ccc([O-])c(C[n+]2ccc3ccccc3c2)c1 ZINC000033500116 372496797 /nfs/dbraw/zinc/49/67/97/372496797.db2.gz IUZCNOBRIPRICP-UHFFFAOYSA-O 0 0 281.291 2.789 40 10 CFCBRN COc1ccccc1-c1nc(Cc2ccc(N)cc2)no1 ZINC000217694905 382787412 /nfs/dbraw/zinc/78/74/12/382787412.db2.gz ZXSHOYYMBCGWSO-UHFFFAOYSA-N 0 0 281.315 2.918 40 10 CFCBRN COC(=O)c1cc(C)n(-c2ccc(OC)cc2OC)c1C ZINC000223713509 382806695 /nfs/dbraw/zinc/80/66/95/382806695.db2.gz KLOLNYLKIQQVGH-UHFFFAOYSA-N 0 0 289.331 2.898 40 10 CFCBRN COC(=O)c1cc(C)n(-c2cc(OC)ccc2OC)c1C ZINC000223713655 382806712 /nfs/dbraw/zinc/80/67/12/382806712.db2.gz UIJLYIOQJTYAFA-UHFFFAOYSA-N 0 0 289.331 2.898 40 10 CFCBRN O=c1cc(N=Nc2ccc(Cl)cc2)[nH]c(=O)[nH]1 ZINC000017970262 285216737 /nfs/dbraw/zinc/21/67/37/285216737.db2.gz VTVWKVYGAZNCRN-CCEZHUSRSA-N 0 0 250.645 2.544 40 10 CFCBRN Nc1ccc(Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 ZINC000001556470 169713418 /nfs/dbraw/zinc/71/34/18/169713418.db2.gz JAAGLGATFVKFMM-UHFFFAOYSA-N 0 0 273.248 2.676 40 10 CFCBRN COC(=O)c1sc2ncc3c(c2c1N)C[C@@H](C)CC3 ZINC000005394077 170094358 /nfs/dbraw/zinc/09/43/58/170094358.db2.gz UPENDRABDYEGNB-ZETCQYMHSA-N 0 0 276.361 2.790 40 10 CFCBRN COc1ccccc1-c1nnc(Cc2ccc(N)cc2)o1 ZINC000019771866 170856795 /nfs/dbraw/zinc/85/67/95/170856795.db2.gz KGHZOXHXPCTSMI-UHFFFAOYSA-N 0 0 281.315 2.918 40 10 CFCBRN CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C\N(C)C ZINC000033910358 278510977 /nfs/dbraw/zinc/51/09/77/278510977.db2.gz RLKJCMBUYFGIAP-WQLSENKSSA-N 0 0 263.728 2.508 40 10 CFCBRN CN(C)c1ccc(/C=C2/SC(=S)N(C)C2=O)s1 ZINC000036621780 282279929 /nfs/dbraw/zinc/27/99/29/282279929.db2.gz ZQJKSDYZGVLQCC-SOFGYWHQSA-N 0 0 284.431 2.645 40 10 CFCBRN N#CCn1cc(C=C2SC(=S)NC2=O)c2ccccc21 ZINC000006616426 346215334 /nfs/dbraw/zinc/21/53/34/346215334.db2.gz HBAJGKWAAFZOFR-KPKJPENVSA-N 0 0 299.380 2.654 40 10 CFCBRN CN1c2ccccc2/C(=C2\c3ccccc3NC2=O)C1=O ZINC000038162618 346338066 /nfs/dbraw/zinc/33/80/66/346338066.db2.gz QNOCRUSVMMAKSC-PFONDFGASA-N 0 0 276.295 2.526 40 10 CFCBRN COc1ccc([C@@H]2Oc3ccccc3C(=O)C2=O)cc1 ZINC000218571659 348167450 /nfs/dbraw/zinc/16/74/50/348167450.db2.gz XNOITWUHMSDBAL-INIZCTEOSA-N 0 0 268.268 2.581 40 10 CFCBRN O=C1C[C@H](c2ccc(O)c(O)c2)Oc2cc(O)ccc21 ZINC000000898768 371654189 /nfs/dbraw/zinc/65/41/89/371654189.db2.gz MJBPUQUGJNAPAZ-CQSZACIVSA-N 0 0 272.256 2.510 40 10 biogenic,in-vitro CFCBRN Cc1c(/C=C2/C(=O)N(c3ccccc3)N=C2C)cnn1C ZINC000006527478 371891268 /nfs/dbraw/zinc/89/12/68/371891268.db2.gz JQCBKEXSQGVFOQ-OQLLNIDSSA-N 0 0 280.331 2.535 40 10 CFCBRN CC(=O)OC(C)(C)/N=N/c1ccc([N+](=O)[O-])cc1 ZINC000018120402 372141792 /nfs/dbraw/zinc/14/17/92/372141792.db2.gz NAQUFFAJIDGGHJ-OUKQBFOZSA-N 0 0 251.242 2.978 40 10 CFCBRN Cc1nn(C(C)C)cc1NCc1ccc(O)cc1O ZINC000256054392 190005394 /nfs/dbraw/zinc/00/53/94/190005394.db2.gz WBVPUHQNIJYYJY-UHFFFAOYSA-N 0 0 261.325 2.796 40 10 CFCBRN COc1cc(C)c(C=C2SC(=S)NC2=O)cc1OC ZINC000408547912 380941584 /nfs/dbraw/zinc/94/15/84/380941584.db2.gz ASQDTHVKALDQAT-IZZDOVSWSA-N 0 0 295.385 2.501 40 10 CFCBRN COc1cc(N2CCCCC2)ccc1/C=C\[N+](=O)[O-] ZINC000409252439 532954376 /nfs/dbraw/zinc/95/43/76/532954376.db2.gz XUWCOTMZXALYAM-YFHOEESVSA-N 0 0 262.309 2.933 40 10 CFCBRN O=[N+]([O-])c1cccc(C[NH2+]Cc2ccccc2)c1[O-] ZINC000001644062 169732428 /nfs/dbraw/zinc/73/24/28/169732428.db2.gz QJTWEGNECFCKDX-UHFFFAOYSA-N 0 0 258.277 2.590 40 10 CFCBRN O=C1c2ccccc2C(=O)C1(CO)c1ccc(Cl)cc1 ZINC000059488879 393624824 /nfs/dbraw/zinc/62/48/24/393624824.db2.gz DXHAYPJQDZHWFU-UHFFFAOYSA-N 0 0 286.714 2.649 40 10 CFCBRN [N-]=[N+]=NC1(N=[N+]=[N-])C(=O)Nc2ccc(Cl)cc2C1=O ZINC000095670623 393812876 /nfs/dbraw/zinc/81/28/76/393812876.db2.gz MAQDEOOPFDBWKI-UHFFFAOYSA-N 0 0 277.631 2.792 40 10 CFCBRN CC1=NN(c2ccccc2)C(=O)/C1=C\c1cccn1C ZINC000408963104 397565434 /nfs/dbraw/zinc/56/54/34/397565434.db2.gz AATKXFFURPGABL-PTNGSMBKSA-N 0 0 265.316 2.831 40 10 CFCBRN COc1cc(/C=C\c2ccc(N(C)C)cc2)oc(=O)c1 ZINC000005389536 170094002 /nfs/dbraw/zinc/09/40/02/170094002.db2.gz KOKHVJWUVSEDCP-TWGQIWQCSA-N 0 0 271.316 2.885 40 10 CFCBRN CC/C=C(\C(=O)OCC)C1=NC(=O)/C(=C/CC)S1 ZINC000005414756 170096453 /nfs/dbraw/zinc/09/64/53/170096453.db2.gz VHDVVCOFRDJKEO-XOHWUJONSA-N 0 0 267.350 2.852 40 10 CFCBRN CCCc1n[nH]c(=S)n1NCc1ccc(N(C)C)cc1 ZINC000007365447 170279359 /nfs/dbraw/zinc/27/93/59/170279359.db2.gz JMEYSXFDSRUABX-UHFFFAOYSA-N 0 0 291.424 2.703 40 10 CFCBRN Nc1ccc(CCC(=O)N2CCc3ccccc3C2)cc1 ZINC000020186590 171050642 /nfs/dbraw/zinc/05/06/42/171050642.db2.gz DLAIJANBBMFDFY-UHFFFAOYSA-N 0 0 280.371 2.786 40 10 CFCBRN CC1=C[C@@H]2CC[C@H]1[C@]13O[C@]21C(=O)c1ccccc1C3=O ZINC000045070951 260649304 /nfs/dbraw/zinc/64/93/04/260649304.db2.gz JGKPUBSSOANYGS-VYQVILLPSA-N 0 0 266.296 2.560 40 10 CFCBRN CCCNC(C)=C1C(C)=NN(c2ccccc2)C1=O ZINC000016989661 528161472 /nfs/dbraw/zinc/16/14/72/528161472.db2.gz LBJYJHHJHSDGLV-KAMYIIQDSA-N 0 0 257.337 2.683 40 10 CFCBRN CCOC(=O)/C(=C/c1ccc(N(C)C)cc1)N(CC)CC ZINC000005732668 371886694 /nfs/dbraw/zinc/88/66/94/371886694.db2.gz XVPXRVPMLURFFP-SSZFMOIBSA-N 0 0 290.407 2.998 40 10 CFCBRN Cc1nc(N)nc(C)c1/N=N\c1ccccc1[N+](=O)[O-] ZINC000016930778 372121380 /nfs/dbraw/zinc/12/13/80/372121380.db2.gz ZLNYIKQXDFBPKR-MSUUIHNZSA-N 0 0 272.268 2.999 40 10 CFCBRN CN(C)/N=N/c1ccccc1I ZINC000017003072 372124713 /nfs/dbraw/zinc/12/47/13/372124713.db2.gz VNMWUXQJDRUOFI-ZHACJKMWSA-N 0 0 275.093 2.852 40 10 CFCBRN O=C1C(=O)N(c2ccccc2)N=C1/N=N/c1ccccc1 ZINC000104218508 284780144 /nfs/dbraw/zinc/78/01/44/284780144.db2.gz YQTMGNWQPPQXPG-WUKNDPDISA-N 0 0 278.271 2.700 40 10 CFCBRN CC[C@H](C)N1C(=O)S/C(=C/c2ccc(O)c(O)c2)C1=O ZINC000409011779 380952653 /nfs/dbraw/zinc/95/26/53/380952653.db2.gz HPAZGLIYYMFBKH-OTIXFSKASA-N 0 0 293.344 2.933 40 10 CFCBRN Cc1nccn1-c1cc(Nc2ccc(N)cc2)nc(C)n1 ZINC000217508629 382786870 /nfs/dbraw/zinc/78/68/70/382786870.db2.gz ZZUYRBDITGBARM-UHFFFAOYSA-N 0 0 280.335 2.605 40 10 CFCBRN COCCc1ccc(CO)n1Cc1ccc(Cl)cc1 ZINC000226030961 382824423 /nfs/dbraw/zinc/82/44/23/382824423.db2.gz DDMPKFQNBLKZEZ-UHFFFAOYSA-N 0 0 279.767 2.871 40 10 CFCBRN CC(C)Cc1nc(C=S(C)(C)=O)c2ccccc2n1 ZINC000218782067 130770512 /nfs/dbraw/zinc/77/05/12/130770512.db2.gz VMEJJKWEQGFUKL-UHFFFAOYSA-N 0 0 276.405 2.523 40 10 CFCBRN COc1cc(N)c(N2CCCC2)c(Br)c1 ZINC000045886241 286227528 /nfs/dbraw/zinc/22/75/28/286227528.db2.gz JMGPNORSXBWMCH-UHFFFAOYSA-N 0 0 271.158 2.640 40 10 CFCBRN O=C1C(=O)c2cc([N+](=O)[O-])ccc2-c2ccc([N+](=O)[O-])cc21 ZINC000001665750 275016488 /nfs/dbraw/zinc/01/64/88/275016488.db2.gz NLYJKDKBQGPHLE-UHFFFAOYSA-N 0 0 298.210 2.549 40 10 CFCBRN CC1=C(C)C[C@@H]2C(=O)c3c(O)ccc(O)c3C(=O)[C@H]2C1 ZINC000017005645 276177301 /nfs/dbraw/zinc/17/73/01/276177301.db2.gz BGLKSSVALIQOIC-UWVGGRQHSA-N 0 0 272.300 2.839 40 10 CFCBRN COc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1C ZINC000009310646 277366678 /nfs/dbraw/zinc/36/66/78/277366678.db2.gz PVTFLNASMGJPBX-YRNVUSSQSA-N 0 0 279.386 2.835 40 10 CFCBRN CC(C)n1ccc(CNCc2ccc(N(C)C)cc2)n1 ZINC000256052552 520002748 /nfs/dbraw/zinc/00/27/48/520002748.db2.gz NUHYYYLLAUMTHI-UHFFFAOYSA-N 0 0 272.396 2.820 40 10 CFCBRN Nc1ccc(Cc2noc(Cc3ccccc3)n2)cc1 ZINC000217684673 189711572 /nfs/dbraw/zinc/71/15/72/189711572.db2.gz RYHFTZGYAPGDEF-UHFFFAOYSA-N 0 0 265.316 2.833 40 10 CFCBRN O=C1C[C@H](c2ccccc2)Oc2c(O)c(O)ccc21 ZINC000002573892 371737455 /nfs/dbraw/zinc/73/74/55/371737455.db2.gz OXEDXEXEXGPMOG-CYBMUJFWSA-N 0 0 256.257 2.804 40 10 in-vitro CFCBRN O=c1cc(O)cc2oc(-c3ccc(O)c(O)c3)c(O)cc1-2 ZINC000003775158 371818004 /nfs/dbraw/zinc/81/80/04/371818004.db2.gz VEVZSMAEJFVWIL-UHFFFAOYSA-O 0 0 287.247 2.909 40 10 in-man,metabolite CFCBRN O=C1C[C@@H](c2ccccc2)Oc2cc(O)c(O)c(O)c21 ZINC000014806962 372074507 /nfs/dbraw/zinc/07/45/07/372074507.db2.gz GPDJGLOROGNHJD-NSHDSACASA-N 0 0 272.256 2.510 40 10 in-vitro CFCBRN NC(=S)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1O ZINC000032598174 372448170 /nfs/dbraw/zinc/44/81/70/372448170.db2.gz YLYXKPTXJCYMDQ-CQSZACIVSA-N 0 0 297.383 2.787 40 10 CFCBRN CN(C)c1ccc(C=C2N[C@@H](c3ccccc3)OC2=O)cc1 ZINC000033939652 372501723 /nfs/dbraw/zinc/50/17/23/372501723.db2.gz JJMSAEGJRJITRO-NWNNTGRJSA-N 0 0 294.354 2.939 40 10 CFCBRN CC(C)N1C(=O)/C(=C/c2ccc(O)cc2O)SC1=S ZINC000036617126 372582223 /nfs/dbraw/zinc/58/22/23/372582223.db2.gz WFJAYXTXUURBJZ-WZUFQYTHSA-N 0 0 295.385 2.707 40 10 CFCBRN Cc1nn(C(F)F)cc1NCc1ccccc1O ZINC000256054918 190005547 /nfs/dbraw/zinc/00/55/47/190005547.db2.gz 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Cc1cn(C(C)C)nc1NCc1ccc(O)cc1O ZINC000256051420 525907020 /nfs/dbraw/zinc/90/70/20/525907020.db2.gz JCOWTSHFHLOYNV-UHFFFAOYSA-N 0 0 261.325 2.796 40 10 CFCBRN NN[C@@H](c1ccccc1)c1cc(Br)ccc1O ZINC000199534404 527270029 /nfs/dbraw/zinc/27/00/29/527270029.db2.gz VDTKWEYBSQSJPK-ZDUSSCGKSA-N 0 0 293.164 2.707 40 10 CFCBRN COC(=O)c1cccc(-n2c(C)cc(CO)c2C)c1C ZINC000008701627 346224926 /nfs/dbraw/zinc/22/49/26/346224926.db2.gz JVJAAVGLKCCMEO-UHFFFAOYSA-N 0 0 273.332 2.681 40 10 CFCBRN CCOC(=O)C(=NNc1ccc(O)cc1)C(C)=O ZINC000104136497 185905292 /nfs/dbraw/zinc/90/52/92/185905292.db2.gz LHCCVJIVDUBHRD-KBABRGLLSA-N 0 0 250.254 2.829 40 10 CFCBRN [N-]=[N+]=NC1CN(CC(=O)c2ccc(Cl)cc2)C1 ZINC000575617898 348670294 /nfs/dbraw/zinc/67/02/94/348670294.db2.gz TZJGTQGWTJLONI-UHFFFAOYSA-N 0 0 250.689 2.517 40 10 CFCBRN Oc1ccccc1CN1c2ccccc2[C@@H]2C[C@H]1[C@H](O)CO2 ZINC000585261328 348737709 /nfs/dbraw/zinc/73/77/09/348737709.db2.gz GOXULNTWDFXCMZ-JQHSSLGASA-N 0 0 297.354 2.603 40 10 CFCBRN CCN(CC)c1ccc(/C=C/C(N)=O)cc1Br ZINC000216884582 189706758 /nfs/dbraw/zinc/70/67/58/189706758.db2.gz LJKGOIIJKSGNSR-SOFGYWHQSA-N 0 0 297.196 2.794 40 10 CFCBRN COc1ccc(C2=NN[C@H](c3ccccc3O)C2)cc1 ZINC000000568217 371640542 /nfs/dbraw/zinc/64/05/42/371640542.db2.gz BSDMXYPLVTZYAU-HNNXBMFYSA-N 0 0 268.316 2.840 40 10 CFCBRN COc1ccc(-n2c(C)cc(CO)c2C)c(OC)c1 ZINC000032111826 372429097 /nfs/dbraw/zinc/42/90/97/372429097.db2.gz GBGZLJQZUXORNR-UHFFFAOYSA-N 0 0 261.321 2.604 40 10 CFCBRN CCCn1cc(NCc2ccc(N(C)C)cc2)cn1 ZINC000090191898 375002643 /nfs/dbraw/zinc/00/26/43/375002643.db2.gz NZNYUJHENRWUCD-UHFFFAOYSA-N 0 0 258.369 2.971 40 10 CFCBRN Cc1nn(C(F)F)cc1NCc1ccc(O)cc1O ZINC000256054600 190005531 /nfs/dbraw/zinc/00/55/31/190005531.db2.gz WYTGQIWAMQYHPV-UHFFFAOYSA-N 0 0 269.251 2.610 40 10 CFCBRN CCCN1C(=O)N/C(=C/C=C/c2ccc(N(C)C)cc2)C1=O ZINC000409242236 380955259 /nfs/dbraw/zinc/95/52/59/380955259.db2.gz VZPDCDXIAJALMD-CSNJMMPQSA-N 0 0 299.374 2.612 40 10 CFCBRN COc1ccc(-n2c(C)cc(CO)c2C)cc1[N+](=O)[O-] ZINC000223716220 382806821 /nfs/dbraw/zinc/80/68/21/382806821.db2.gz XATQGYVDGFARRM-UHFFFAOYSA-N 0 0 276.292 2.503 40 10 CFCBRN O=C1OC2(CCCCC2)OC(=O)C1=Cc1ccc(O)cc1 ZINC000058865669 256796759 /nfs/dbraw/zinc/79/67/59/256796759.db2.gz ADELBEPIMXPKAA-UHFFFAOYSA-N 0 0 288.299 2.536 40 10 CFCBRN O=C1NC(=S)S/C1=C\C=C/c1ccccc1[N+](=O)[O-] ZINC000006097514 170176314 /nfs/dbraw/zinc/17/63/14/170176314.db2.gz YJHOWNVOZSVMOV-TYWVWOHTSA-N 0 0 292.341 2.640 40 10 CFCBRN COc1cccc(NC(=O)CCc2ccc(N)cc2)c1 ZINC000020186765 171050786 /nfs/dbraw/zinc/05/07/86/171050786.db2.gz GWHXFRHWJJUCDO-UHFFFAOYSA-N 0 0 270.332 2.849 40 10 CFCBRN Nc1ccc(CCC(=O)NCc2ccccc2)cc1 ZINC000020186550 171051176 /nfs/dbraw/zinc/05/11/76/171051176.db2.gz JZHIGNMWSSMZGR-UHFFFAOYSA-N 0 0 254.333 2.518 40 10 CFCBRN COc1ccc(OC)c(-n2c(C)cc(CO)c2C)c1 ZINC000032111825 171704641 /nfs/dbraw/zinc/70/46/41/171704641.db2.gz CZJZVJTTWCXKDO-UHFFFAOYSA-N 0 0 261.321 2.604 40 10 CFCBRN CN(C)c1ccc(C=C2N[C@H](c3ccccc3)OC2=O)cc1 ZINC000033939654 171827561 /nfs/dbraw/zinc/82/75/61/171827561.db2.gz JJMSAEGJRJITRO-MOKGIYGOSA-N 0 0 294.354 2.939 40 10 CFCBRN CC(C)c1noc(-c2cn(Cc3ccc(N)cc3)cn2)n1 ZINC000072221254 176342647 /nfs/dbraw/zinc/34/26/47/176342647.db2.gz FXGRAHJOALGBKU-UHFFFAOYSA-N 0 0 283.335 2.687 40 10 CFCBRN Nc1ccc(CSc2n[nH]c(C(F)(F)F)n2)cc1 ZINC000078406769 177339127 /nfs/dbraw/zinc/33/91/27/177339127.db2.gz RBLHKLDXMPUUNT-UHFFFAOYSA-N 0 0 274.271 2.698 40 10 CFCBRN CC1=NNC(=O)/C1=C\c1ccc(Cl)cc1Cl ZINC000104343395 276187057 /nfs/dbraw/zinc/18/70/57/276187057.db2.gz WPSBOEIHJMVOHH-WTKPLQERSA-N 0 0 255.104 2.883 40 10 CFCBRN COc1ccc([C@H]2COc3c(ccc(O)c3O)C2)cc1 ZINC000005766291 277935474 /nfs/dbraw/zinc/93/54/74/277935474.db2.gz DMKTUGNUTHQWNI-GFCCVEGCSA-N 0 0 272.300 2.825 40 10 CFCBRN COc1ccc([C@H]2COc3cc(O)c(O)cc3C2)cc1 ZINC000005758746 277935484 /nfs/dbraw/zinc/93/54/84/277935484.db2.gz HEMAEFVLALEJDS-GFCCVEGCSA-N 0 0 272.300 2.825 40 10 CFCBRN C[C@H]1C=CC[C@H]2C(=O)c3cccc([N+](=O)[O-])c3C(=O)[C@@H]21 ZINC000005664909 278321103 /nfs/dbraw/zinc/32/11/03/278321103.db2.gz IHKNRAXIHBVWCX-YGOYTEALSA-N 0 0 271.272 2.802 40 10 CFCBRN CN(C)c1ccc(CNc2cnn(CCF)c2)cc1 ZINC000256051877 522214056 /nfs/dbraw/zinc/21/40/56/522214056.db2.gz KVQMLCCZGUWDEJ-UHFFFAOYSA-N 0 0 262.332 2.531 40 10 CFCBRN Cc1ccc(-c2nnc(COc3ccc(N)cc3)[nH]2)cc1 ZINC000062719572 525813949 /nfs/dbraw/zinc/81/39/49/525813949.db2.gz JWYDLBBXBQNAHQ-UHFFFAOYSA-N 0 0 280.331 2.941 40 10 CFCBRN NN[C@H](c1ccccc1)c1cc(Br)ccc1O ZINC000199534418 527270698 /nfs/dbraw/zinc/27/06/98/527270698.db2.gz VDTKWEYBSQSJPK-CYBMUJFWSA-N 0 0 293.164 2.707 40 10 CFCBRN CCCN1C(=O)N/C(=C/c2cc(C)n(C(C)C)c2C)C1=O ZINC000409244472 528173995 /nfs/dbraw/zinc/17/39/95/528173995.db2.gz DBVRURDHPUQIQD-NTEUORMPSA-N 0 0 289.379 2.989 40 10 CFCBRN Oc1ccc(CNc2cnccc2Cl)cc1O ZINC000083383869 178386914 /nfs/dbraw/zinc/38/69/14/178386914.db2.gz MWRXDUNWECVBJX-UHFFFAOYSA-N 0 0 250.685 2.758 40 10 CFCBRN CC[C@@H](C)NC=C1C(=O)N(c2ccccc2)N=C1C ZINC000000109024 371532904 /nfs/dbraw/zinc/53/29/04/371532904.db2.gz MQGYNDXHDIXZLI-UXEDPAHQSA-N 0 0 257.337 2.681 40 10 CFCBRN CN(C)c1ccc([C@H]2N(C)c3ccccc3C(=O)N2C)cc1 ZINC000000843031 371653036 /nfs/dbraw/zinc/65/30/36/371653036.db2.gz GBOHJUQDELAZTL-KRWDZBQOSA-N 0 0 295.386 2.973 40 10 CFCBRN CCN(CC)c1ccc(/C=C2\N=C(C)OC2=O)cc1 ZINC000003101567 371771917 /nfs/dbraw/zinc/77/19/17/371771917.db2.gz KVAHOZURDWMYJP-UVTDQMKNSA-N 0 0 258.321 2.849 40 10 CFCBRN CCOC(=O)c1sc(Nc2ccc(N)cc2)nc1C ZINC000003881156 371822709 /nfs/dbraw/zinc/82/27/09/371822709.db2.gz UAPBZXHPTKDDPT-UHFFFAOYSA-N 0 0 277.349 2.954 40 10 CFCBRN COC(=O)c1sc2ncc3c(c2c1N)C[C@H](C)CC3 ZINC000013208390 372019732 /nfs/dbraw/zinc/01/97/32/372019732.db2.gz UPENDRABDYEGNB-SSDOTTSWSA-N 0 0 276.361 2.790 40 10 CFCBRN O=C1/C(=C/c2ccccc2O)SC(=S)N1C1CC1 ZINC000016923499 372120710 /nfs/dbraw/zinc/12/07/10/372120710.db2.gz HHRAYWOPISCVDU-XFFZJAGNSA-N 0 0 277.370 2.756 40 10 CFCBRN CCCN(CCC)N=Nc1c(C)[nH]nc1C(=O)OC ZINC000104106127 375766630 /nfs/dbraw/zinc/76/66/30/375766630.db2.gz WAZQYJPTLFCVMM-NXVVXOECSA-N 0 0 267.333 2.625 40 10 CFCBRN CC(=O)c1ccc2c(c1)-c1ccccc1C(=O)C2=O ZINC000001593462 393451917 /nfs/dbraw/zinc/45/19/17/393451917.db2.gz PWIQTGILSVGIFX-UHFFFAOYSA-N 0 0 250.253 2.935 40 10 CFCBRN C[C@@H]1C=CC[C@@H]2C(=O)c3cccc([N+](=O)[O-])c3C(=O)[C@H]12 ZINC000104214584 287191308 /nfs/dbraw/zinc/19/13/08/287191308.db2.gz IHKNRAXIHBVWCX-VDDIYKPWSA-N 0 0 271.272 2.802 40 10 CFCBRN N#[N+][N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000004921639 170041351 /nfs/dbraw/zinc/04/13/51/170041351.db2.gz QACOICIODXWXQP-UHFFFAOYSA-N 0 0 252.082 2.992 40 10 CFCBRN Cn1cccc1C=C1SC(Nc2ccccn2)=NC1=O ZINC000005374462 170090376 /nfs/dbraw/zinc/09/03/76/170090376.db2.gz LXDUAIQEMGLWCY-PKNBQFBNSA-N 0 0 284.344 2.503 40 10 CFCBRN CN(C)/N=N/c1ccccc1C(=O)NCC(F)(F)F ZINC000018068678 170741841 /nfs/dbraw/zinc/74/18/41/170741841.db2.gz ZAKDJZOCQSWSQC-WUKNDPDISA-N 0 0 274.246 2.539 40 10 CFCBRN CCN(CC)c1ccc(C[NH2+][C@H](C(=O)[O-])C(C)C)cc1 ZINC000043430156 175042511 /nfs/dbraw/zinc/04/25/11/175042511.db2.gz GEGVXLYBNBVUPI-HNNXBMFYSA-N 0 0 278.396 2.732 40 10 CFCBRN CC(C)c1ccc(O)c(C2(O)C(=O)c3ccccc3C2=O)c1 ZINC000033865897 275743454 /nfs/dbraw/zinc/74/34/54/275743454.db2.gz OXPCQWNHEDPTOK-UHFFFAOYSA-N 0 0 296.322 2.782 40 10 CFCBRN CCNC=C1C(=O)N(c2ccc(Cl)cc2)N=C1C ZINC000006754773 279247155 /nfs/dbraw/zinc/24/71/55/279247155.db2.gz QKVYRGCKLNPGKQ-WQLSENKSSA-N 0 0 263.728 2.556 40 10 CFCBRN Nc1cccc2c1C(=O)c1c(Cl)cccc1C2=O ZINC000004366268 283677355 /nfs/dbraw/zinc/67/73/55/283677355.db2.gz JMNNJCADZZBEOW-UHFFFAOYSA-N 0 0 257.676 2.698 40 10 CFCBRN Oc1ccc([C@H]2COc3c(ccc(O)c3O)C2)cc1 ZINC000000002824 371508359 /nfs/dbraw/zinc/50/83/59/371508359.db2.gz JYTKPSXFNOBXQJ-LLVKDONJSA-N 0 0 258.273 2.522 40 10 CFCBRN CN/C=C(\OCc1ccccc1)c1ccc(O)c(O)c1 ZINC000001593517 371684797 /nfs/dbraw/zinc/68/47/97/371684797.db2.gz UOWCXJSQSYQWSP-YBEGLDIGSA-N 0 0 271.316 2.832 40 10 CFCBRN CC(=O)OCc1cc2c(s1)C(=O)c1sccc1C2=O ZINC000001635068 371689580 /nfs/dbraw/zinc/68/95/80/371689580.db2.gz XMLWMBFZLBAVFQ-UHFFFAOYSA-N 0 0 292.337 2.648 40 10 CFCBRN CCOc1ccc(NC(=O)Cc2ccc(N)cc2)cc1 ZINC000019386119 372158405 /nfs/dbraw/zinc/15/84/05/372158405.db2.gz IRCDTCNBZYKHAX-UHFFFAOYSA-N 0 0 270.332 2.849 40 10 CFCBRN Cc1cn(CCF)nc1NCc1ccc(N(C)C)cc1 ZINC000256053675 190004800 /nfs/dbraw/zinc/00/48/00/190004800.db2.gz SJBFXLIVXUNTHO-UHFFFAOYSA-N 0 0 276.359 2.839 40 10 CFCBRN O=C1c2ccccc2C(=O)C1Cc1ccc([N+](=O)[O-])cc1 ZINC000100497122 375623002 /nfs/dbraw/zinc/62/30/02/375623002.db2.gz URTYSQFMSKPDEQ-UHFFFAOYSA-N 0 0 281.267 2.833 40 10 CFCBRN Nc1nc(=S)n(N)c(N)c1/N=N/c1ccc(Cl)cc1 ZINC000100643951 375625806 /nfs/dbraw/zinc/62/58/06/375625806.db2.gz LFHFCVPACJWBCR-WUKNDPDISA-N 0 0 295.759 2.560 40 10 CFCBRN CCc1cccc(CC)c1NN=C1C(=O)N=C(N)N=C1N ZINC000104125345 375768814 /nfs/dbraw/zinc/76/88/14/375768814.db2.gz PQPYKLBMYWKKBS-VXPUYCOJSA-N 0 0 286.339 2.887 40 10 CFCBRN CCCN1C(=O)N/C(=C/c2c(C)[nH]c3ccccc23)C1=O ZINC000409242536 380955518 /nfs/dbraw/zinc/95/55/18/380955518.db2.gz OHKPBUWXRXXPEC-NTEUORMPSA-N 0 0 283.331 2.779 40 10 CFCBRN Cc1cc(Nc2ccc(N)cc2)nc(N2CCCC2)n1 ZINC000217508002 382786806 /nfs/dbraw/zinc/78/68/06/382786806.db2.gz HSKACNVOWFZPOZ-UHFFFAOYSA-N 0 0 269.352 2.711 40 10 CFCBRN COCC(=O)N[C@@H](C)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000224006047 382808474 /nfs/dbraw/zinc/80/84/74/382808474.db2.gz VQMOYHJRDDBSAH-KGLIPLIRSA-N 0 0 290.407 2.747 40 10 CFCBRN Cc1ccc(C)n1-c1ncccc1[C@H]1CCCN1C=O ZINC000072216810 393645040 /nfs/dbraw/zinc/64/50/40/393645040.db2.gz DHBNHRZPKIEJQI-OAHLLOKOSA-N 0 0 269.348 2.782 40 10 CFCBRN Cc1ccc(NC(=O)[C@]23CC[C@H](C(=O)C2=O)C3(C)C)c(C)c1 ZINC000100281916 292159012 /nfs/dbraw/zinc/15/90/12/292159012.db2.gz RWFMODFYTWMMBT-XIKOKIGWSA-N 0 0 299.370 2.816 40 10 CFCBRN CC(=O)c1cccc(NC(=O)Cc2ccc(N)cc2)c1 ZINC000020185806 171049410 /nfs/dbraw/zinc/04/94/10/171049410.db2.gz USMRJVSJLXJDMI-UHFFFAOYSA-N 0 0 268.316 2.653 40 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CCn1nc(C)cc1NCc1ccc(N(C)C)cc1 ZINC000256052217 523673893 /nfs/dbraw/zinc/67/38/93/523673893.db2.gz MKSJVPNXVAFQOM-UHFFFAOYSA-N 0 0 258.369 2.890 40 10 CFCBRN COc1cc2ncnc(Nc3ccc(N)cc3)c2cc1OC ZINC000095589255 185014577 /nfs/dbraw/zinc/01/45/77/185014577.db2.gz FCQHLBNBKHUZIB-UHFFFAOYSA-N 0 0 296.330 2.973 40 10 CFCBRN CCN1C(=O)/C(=C\c2cccc(F)c2)C(C(=O)OC)=C1C ZINC000000573214 371641988 /nfs/dbraw/zinc/64/19/88/371641988.db2.gz ZPKUJLCPCDATAO-LCYFTJDESA-N 0 0 289.306 2.518 40 10 CFCBRN Oc1ccc([C@@H]2COc3c(ccc(O)c3O)C2)cc1 ZINC000001611946 371686808 /nfs/dbraw/zinc/68/68/08/371686808.db2.gz JYTKPSXFNOBXQJ-NSHDSACASA-N 0 0 258.273 2.522 40 10 CFCBRN Cc1nn(-c2ccc(N)cc2)c(C)c1Br ZINC000011920539 371937127 /nfs/dbraw/zinc/93/71/27/371937127.db2.gz LQGXOTIQMCKHSZ-UHFFFAOYSA-N 0 0 266.142 2.834 40 10 CFCBRN CCCCN1C(=O)S[C@@H](Nc2ccccc2OC)C1=O ZINC000012136842 371945235 /nfs/dbraw/zinc/94/52/35/371945235.db2.gz JVNFIGNKMQCLIQ-GFCCVEGCSA-N 0 0 294.376 2.929 40 10 CFCBRN CCN(CC)c1ccc(N=Nc2nc[nH]n2)c(O)c1 ZINC000017045319 372126502 /nfs/dbraw/zinc/12/65/02/372126502.db2.gz SJMIGTIGCFRHSP-BMRADRMJSA-N 0 0 260.301 2.772 40 10 CFCBRN COC(=O)C1=C(C)N(C(C)C)C(=O)/C1=C\c1ccccc1 ZINC000058884110 373675252 /nfs/dbraw/zinc/67/52/52/373675252.db2.gz UZFORVFJSZPTFT-UVTDQMKNSA-N 0 0 285.343 2.768 40 10 CFCBRN O=C1C[C@@H](c2ccccc2)Oc2c(O)c(O)ccc21 ZINC000013322115 284836347 /nfs/dbraw/zinc/83/63/47/284836347.db2.gz OXEDXEXEXGPMOG-ZDUSSCGKSA-N 0 0 256.257 2.804 40 10 in-vitro CFCBRN COCC(=O)N[C@@H](C)c1ccc(N2CCC(C)CC2)cc1 ZINC000223964365 382808517 /nfs/dbraw/zinc/80/85/17/382808517.db2.gz WRHRXOUFSNIWFP-AWEZNQCLSA-N 0 0 290.407 2.747 40 10 CFCBRN Oc1cc2ccc3c(c2cc1O)CCc1c[nH]nc1-3 ZINC000004772255 285382764 /nfs/dbraw/zinc/38/27/64/285382764.db2.gz XPEHQRXYXFVTQI-UHFFFAOYSA-N 0 0 252.273 2.740 40 10 CFCBRN COc1cc(C=O)cc(C[NH+]2CCCCCC2)c1[O-] ZINC000216831461 393756114 /nfs/dbraw/zinc/75/61/14/393756114.db2.gz ALKXPWIUGMRZHP-UHFFFAOYSA-N 0 0 263.337 2.589 40 10 CFCBRN Cc1cc(N2CCCC2)nc(Cc2ccc(N)cc2)n1 ZINC000226104472 393770798 /nfs/dbraw/zinc/77/07/98/393770798.db2.gz PPZWAZDLZBUGRT-UHFFFAOYSA-N 0 0 268.364 2.558 40 10 CFCBRN O[C@@H]1CCN(c2ccc(OCc3ccccc3)cc2)C1 ZINC000096528302 393837739 /nfs/dbraw/zinc/83/77/39/393837739.db2.gz WNEROAUXERBIGQ-MRXNPFEDSA-N 0 0 269.344 2.837 40 10 CFCBRN CN/C=C(/OCc1ccccc1)c1ccc(O)c(O)c1 ZINC000008655885 170344397 /nfs/dbraw/zinc/34/43/97/170344397.db2.gz UOWCXJSQSYQWSP-MHWRWJLKSA-N 0 0 271.316 2.832 40 10 CFCBRN Oc1ccc([C@@H]2NN=C(c3ccccc3O)S2)cc1 ZINC000408723512 260029207 /nfs/dbraw/zinc/02/92/07/260029207.db2.gz XOZJWPDGIWNOAA-CYBMUJFWSA-N 0 0 272.329 2.795 40 10 CFCBRN Nc1ccc(OCc2nnc(-c3ccccc3)[nH]2)cc1 ZINC000062719551 527496906 /nfs/dbraw/zinc/49/69/06/527496906.db2.gz UUKHEWYWZWIRLN-UHFFFAOYSA-N 0 0 266.304 2.633 40 10 CFCBRN CCc1ccc(/C=C2\C(=O)N(C)C(C)=C2C(=O)OC)cc1 ZINC000409059438 529584737 /nfs/dbraw/zinc/58/47/37/529584737.db2.gz NIHWHETYSUVICH-UVTDQMKNSA-N 0 0 285.343 2.551 40 10 CFCBRN CN(C)c1ccc([C@@H]2NC(=O)c3ccccc32)cc1 ZINC000006273526 282294902 /nfs/dbraw/zinc/29/49/02/282294902.db2.gz USIGTOKZBCNDGL-HNNXBMFYSA-N 0 0 252.317 2.585 40 10 CFCBRN COc1cccc([C@@H]2Oc3ccccc3C(=O)C2=O)c1OC ZINC000604250682 351203836 /nfs/dbraw/zinc/20/38/36/351203836.db2.gz SAPKZXLOBODVAB-KRWDZBQOSA-N 0 0 298.294 2.589 40 10 CFCBRN CN(C)c1ccc(C=CC=C2SC(=O)NC2=O)cc1 ZINC000003044238 371770238 /nfs/dbraw/zinc/77/02/38/371770238.db2.gz DWEIFYSAMGRMQR-ZDHPXMGNSA-N 0 0 274.345 2.633 40 10 CFCBRN CCc1ccc2c(c1N)C(=O)c1ccccc1C2=O ZINC000004522780 371862131 /nfs/dbraw/zinc/86/21/31/371862131.db2.gz FXXOWMASCSSPPJ-UHFFFAOYSA-N 0 0 251.285 2.607 40 10 CFCBRN Cc1ccc(C)c(NC(=O)COc2ccc(N)cc2)c1 ZINC000031895997 372421947 /nfs/dbraw/zinc/42/19/47/372421947.db2.gz PVVCIDIFCSZQHC-UHFFFAOYSA-N 0 0 270.332 2.903 40 10 CFCBRN O=C(NCc1c(O)ccc2ccccc21)c1cccnc1 ZINC000039379108 372777214 /nfs/dbraw/zinc/77/72/14/372777214.db2.gz OTJFMLZNPAIGLI-UHFFFAOYSA-N 0 0 278.311 2.870 40 10 CFCBRN 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CC(C)(C)[C@@H]1C[C@@H](C(C)(C)C)C([O-])=C([N+]#N)C1=O ZINC000005379744 170091490 /nfs/dbraw/zinc/09/14/90/170091490.db2.gz YJPAXEHZSANGLT-RKDXNWHRSA-N 0 0 250.342 2.524 40 10 CFCBRN Cc1ccccc1N=Nc1c(N)nn2c1[nH]c(=O)cc2C ZINC000005728682 170134194 /nfs/dbraw/zinc/13/41/94/170134194.db2.gz MYYFMYJJKNFGDX-ISLYRVAYSA-N 0 0 282.307 2.637 40 10 CFCBRN CN(C(=O)CCc1ccc(N)cc1)c1ccccc1 ZINC000020186696 171050808 /nfs/dbraw/zinc/05/08/08/171050808.db2.gz CLWSEADDXHGHND-UHFFFAOYSA-N 0 0 254.333 2.864 40 10 CFCBRN COc1ccc(-c2noc(Cc3ccc(N)cc3)n2)cc1 ZINC000035660424 172337257 /nfs/dbraw/zinc/33/72/57/172337257.db2.gz HLCGXIFWEZVLCS-UHFFFAOYSA-N 0 0 281.315 2.918 40 10 CFCBRN Nc1ccc(OCc2noc(-c3ccccc3)n2)cc1 ZINC000038055580 174067094 /nfs/dbraw/zinc/06/70/94/174067094.db2.gz NQNPIRPIEUKKBR-UHFFFAOYSA-N 0 0 267.288 2.898 40 10 CFCBRN CC(=O)C1=C(O)C(=O)C2(C1)c1ccccc1-c1ccccc12 ZINC000104279738 277099855 /nfs/dbraw/zinc/09/98/55/277099855.db2.gz QCQJQKMIUJOPQF-CQSZACIVSA-N 0 0 290.318 2.700 40 10 CFCBRN Cc1nc(N)nc(C)c1/N=N/c1ccccc1[N+](=O)[O-] ZINC000100458940 302597651 /nfs/dbraw/zinc/59/76/51/302597651.db2.gz ZLNYIKQXDFBPKR-WUKNDPDISA-N 0 0 272.268 2.999 40 10 CFCBRN Cc1nn(CCF)cc1NCc1ccc(N(C)C)cc1 ZINC000256051642 526280014 /nfs/dbraw/zinc/28/00/14/526280014.db2.gz JZMOVSGELSGVFK-UHFFFAOYSA-N 0 0 276.359 2.839 40 10 CFCBRN CCCN1C(=O)/C(=C/c2ccc(O)c(O)c2)SC1=S ZINC000006204419 346214521 /nfs/dbraw/zinc/21/45/21/346214521.db2.gz SSFCVHPYHLEFLB-XFFZJAGNSA-N 0 0 295.385 2.709 40 10 CFCBRN O=C1N=C(N2CCCCC2)S/C1=C/c1ccccc1O ZINC000000039153 371513926 /nfs/dbraw/zinc/51/39/26/371513926.db2.gz KTPHYICBZVGNPX-JLHYYAGUSA-N 0 0 288.372 2.848 40 10 CFCBRN CCc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1 ZINC000000446836 371616581 /nfs/dbraw/zinc/61/65/81/371616581.db2.gz IAHPLNHUKFXLIG-VBKFSLOCSA-N 0 0 292.338 2.710 40 10 CFCBRN COc1ccc(C2=NN[C@@H](c3ccccc3O)C2)cc1 ZINC000000568216 371640067 /nfs/dbraw/zinc/64/00/67/371640067.db2.gz BSDMXYPLVTZYAU-OAHLLOKOSA-N 0 0 268.316 2.840 40 10 CFCBRN 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C[C@@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC(=O)C2=O ZINC000004655106 289228359 /nfs/dbraw/zinc/22/83/59/289228359.db2.gz ANPHVANSJXDRTP-YRBFXIGRSA-N 0 0 284.355 2.996 40 10 CFCBRN S=C(NNc1ccccc1)Nc1ccc2nccnc2c1 ZINC000408734635 534458824 /nfs/dbraw/zinc/45/88/24/534458824.db2.gz APKUGPKLQKZXDE-UHFFFAOYSA-N 0 0 295.371 2.943 40 10 CFCBRN O=C1NC(=S)SC1=CNc1ccc(Cl)cc1 ZINC000584906296 348733463 /nfs/dbraw/zinc/73/34/63/348733463.db2.gz WTCSAICRBJKKME-YVMONPNESA-N 0 0 270.766 2.741 40 10 CFCBRN O=C1c2ccccc2-c2nnc(-c3ccccn3)cc21 ZINC000000049435 371516866 /nfs/dbraw/zinc/51/68/66/371516866.db2.gz RYKZFLNYPLAFIE-UHFFFAOYSA-N 0 0 259.268 2.750 40 10 CFCBRN Nc1ccc(OCC(=O)Nc2cccc(Cl)c2)cc1 ZINC000019281386 372154807 /nfs/dbraw/zinc/15/48/07/372154807.db2.gz MMNGSWVVFYFZBB-UHFFFAOYSA-N 0 0 276.723 2.940 40 10 CFCBRN CCc1ccccc1NC(=O)COc1ccc(N)cc1 ZINC000031895847 372422753 /nfs/dbraw/zinc/42/27/53/372422753.db2.gz USZALNWIJAMRIJ-UHFFFAOYSA-N 0 0 270.332 2.849 40 10 CFCBRN 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