smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)OC/C(C)=N\NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl ZINC000017060696 204648139 /nfs/dbraw/zinc/64/81/39/204648139.db2.gz MKCKOEFDAASALX-UUASQNMZSA-N 0 1 373.645 2.864 40 30 FFEBMN C#C[C@]1(O)CCCC[C@H]1NCc1cc2c(cc1Br)OCO2 ZINC000226097806 206119423 /nfs/dbraw/zinc/11/94/23/206119423.db2.gz UUEZHLQJANLCBX-CVEARBPZSA-N 0 1 352.228 2.574 40 30 FFEBMN COc1cc(C=NNc2ccccc2[N+](=O)[O-])cc(OC)c1OC(C)=O ZINC000005163148 206190479 /nfs/dbraw/zinc/19/04/79/206190479.db2.gz CGFFAWMZYPKVLU-VCHYOVAHSA-N 0 1 359.338 2.983 40 30 FFEBMN C[C@@H]1CN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@@H]32)C[C@H](C)O1 ZINC000020111338 206329117 /nfs/dbraw/zinc/32/91/17/206329117.db2.gz ADDHZWLTSYXUMP-LAXRUJBYSA-N 0 1 363.498 2.621 40 30 FFEBMN N#Cc1ccc2nc(CO[C@H]3CN(C(=O)c4ccccc4)C[C@H]3F)[nH]c2c1 ZINC000096112056 508205837 /nfs/dbraw/zinc/20/58/37/508205837.db2.gz FPTKOIGLYUVOTG-QAPCUYQASA-N 0 1 364.380 2.814 40 30 biogenic,in-vitro FFEBMN Cc1ccc(N2C(=O)C(=CNc3ccccc3F)C(=O)NC2=S)cc1 ZINC000408763770 513093243 /nfs/dbraw/zinc/09/32/43/513093243.db2.gz USJABNUEFQWFSA-RNDVCUHJSA-N 0 1 355.394 2.901 40 30 FFEBMN Cc1ccccc1C(=O)Oc1ccc(C=NNC2=NC(=O)CS2)cc1 ZINC000020418438 507219226 /nfs/dbraw/zinc/21/92/26/507219226.db2.gz LKDMJGKIARPERB-VXLYETTFSA-N 0 1 353.403 2.767 40 30 FFEBMN CN1CC[C@H](COCC2CC2)CC12CN(C(=O)c1cccc(C#N)c1)C2 ZINC000306135644 511760309 /nfs/dbraw/zinc/76/03/09/511760309.db2.gz OWQSNYPXMGWBNZ-SFHVURJKSA-N 0 1 353.466 2.521 40 30 FFEBMN Cc1ccc(N2C(=O)C(=CNc3ccc(F)cc3)C(=O)NC2=S)cc1 ZINC000408756374 513093681 /nfs/dbraw/zinc/09/36/81/513093681.db2.gz UTAHTRDLQACJPB-ANQVYJHKSA-N 0 1 355.394 2.901 40 30 FFEBMN C=CCOc1ccc(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1 ZINC000217036619 519026352 /nfs/dbraw/zinc/02/63/52/519026352.db2.gz AQCIRGQHHNJXFR-UHFFFAOYSA-N 0 1 365.477 2.933 40 30 FFEBMN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1OC ZINC000004992975 263337790 /nfs/dbraw/zinc/33/77/90/263337790.db2.gz CLPKWEPXTYEYSZ-RVDMUPIBSA-N 0 1 370.405 2.664 40 30 FFEBMN COc1cc([N+](=O)[O-])cc(/C=N/c2ccc(N3CCOCC3)cc2)c1O ZINC000004750635 506393899 /nfs/dbraw/zinc/39/38/99/506393899.db2.gz KQHDZRGPASOCHI-XDHOZWIPSA-N 0 1 357.366 2.896 40 30 FFEBMN CC(=O)c1cccc(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)c1 ZINC000408739633 513092307 /nfs/dbraw/zinc/09/23/07/513092307.db2.gz DMHWPPZXRDHNLO-MBTVCVBTSA-N 0 1 365.414 2.656 40 30 FFEBMN CC(=O)c1ccc(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1 ZINC000408741504 513092387 /nfs/dbraw/zinc/09/23/87/513092387.db2.gz QBZZGMHLGWRLCX-MBTVCVBTSA-N 0 1 365.414 2.656 40 30 FFEBMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNNc1ccccc1 ZINC000408742370 513092847 /nfs/dbraw/zinc/09/28/47/513092847.db2.gz QTRBXMIWGMYHJB-FVOVHSBVSA-N 0 1 372.837 2.802 40 30 FFEBMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccn1 ZINC000013121671 206300846 /nfs/dbraw/zinc/30/08/46/206300846.db2.gz QYFOEYSFSMODLM-QGZVFWFLSA-N 0 1 352.390 2.615 40 30 FFEBMN C=CCN1C(=O)NC(=O)/C(=C/c2cccc(OCc3ccccc3)c2)C1=O ZINC000005377252 506439452 /nfs/dbraw/zinc/43/94/52/506439452.db2.gz JDOLHWPLMXBQTH-AQTBWJFISA-N 0 1 362.385 2.913 40 30 FFEBMN C#CCOc1ccc(CN2CCc3nc(-c4cccnc4)[nH]c(=O)c3C2)cc1 ZINC000012122156 506819995 /nfs/dbraw/zinc/81/99/95/506819995.db2.gz HRHWGMKTAAFERH-UHFFFAOYSA-N 0 1 372.428 2.815 40 30 FFEBMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNc1ccc(Cl)c(O)c1 ZINC000408740523 513092347 /nfs/dbraw/zinc/09/23/47/513092347.db2.gz LHJYJZJFANPFBL-BFNDQCEFSA-N 0 1 373.821 2.812 40 30 FFEBMN CN(C)c1ccc(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1 ZINC000408743030 513092887 /nfs/dbraw/zinc/09/28/87/513092887.db2.gz YRVGRBMTXQXQBI-DDLUMYACSA-N 0 1 366.446 2.519 40 30 FFEBMN C=CCO[C@@H]1C=CC=C[C@H]1[C@@H](c1c(C)[nH][nH]c1=O)c1c(C)[nH]n(C)c1=O ZINC000408920902 513095611 /nfs/dbraw/zinc/09/56/11/513095611.db2.gz LOPNJSJKWJYGLS-CPUCHLNUSA-N 0 1 356.426 2.617 40 30 FFEBMN C[C@H](O)CN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccnc1 ZINC000005408876 206195729 /nfs/dbraw/zinc/19/57/29/206195729.db2.gz MQKFSVOZEQUNRN-MEDUHNTESA-N 0 1 372.808 2.694 40 30 FFEBMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNc1ccc(Cl)c(O)c1 ZINC000408740525 513092928 /nfs/dbraw/zinc/09/29/28/513092928.db2.gz LHJYJZJFANPFBL-DKSCHZSNSA-N 0 1 373.821 2.812 40 30 FFEBMN CC(=O)OC/C(C)=N/NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl ZINC000005411850 204208422 /nfs/dbraw/zinc/20/84/22/204208422.db2.gz MKCKOEFDAASALX-GIDUJCDVSA-N 0 1 373.645 2.864 40 30 FFEBMN C[C@@H]1CC[C@H]2[C@H](CN3C[C@H](C)O[C@@H](C)C3)C(=O)O[C@@]23[C@@H]2O[C@]2(C)CC[C@@H]13 ZINC000036496843 205016225 /nfs/dbraw/zinc/01/62/25/205016225.db2.gz RUZUDZSTUUEQRC-OEGXZZOISA-N 0 1 363.498 2.621 40 30 FFEBMN CC/N=C1\SC(=Cc2c(C)[nH]n(-c3ccccc3)c2=O)C(=O)N1CC ZINC000103843014 508322618 /nfs/dbraw/zinc/32/26/18/508322618.db2.gz MFVOQCOOQDBMNY-QFKWWTCRSA-N 0 1 356.451 2.880 40 30 FFEBMN Cc1ccc(N2C(=O)C(=CNc3cccc(F)c3)C(=O)NC2=S)cc1 ZINC000408752789 513093543 /nfs/dbraw/zinc/09/35/43/513093543.db2.gz CFNBTQIRUYWBFO-ANQVYJHKSA-N 0 1 355.394 2.901 40 30 FFEBMN COc1ccccc1/C=N\N=C1\NC(=O)C(Cc2ccc(F)cc2)S1 ZINC000004866431 506401327 /nfs/dbraw/zinc/40/13/27/506401327.db2.gz KRALAFVFXGMXQM-IWEBCOIVSA-N 0 1 357.410 2.999 40 30 FFEBMN C=CCn1cc(CN2CCC(O)(c3ccc4c(c3)OCO4)CC2)c(C)n1 ZINC000012188187 506832574 /nfs/dbraw/zinc/83/25/74/506832574.db2.gz BAGZUCYHWCCASZ-UHFFFAOYSA-N 0 1 355.438 2.590 40 30 FFEBMN C[C@@H]1CN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@@H]32)C[C@H](C)O1 ZINC000035361379 207135726 /nfs/dbraw/zinc/13/57/26/207135726.db2.gz ZHQRYBIJOKTXQH-OCBTYMEDSA-N 0 1 363.498 2.623 40 30 FFEBMN C#CCC(C)(C)OC[C@@H](O)CN1CCN(c2cc(Cl)ccc2C)CC1 ZINC000028295214 532996007 /nfs/dbraw/zinc/99/60/07/532996007.db2.gz RQAGBSXMOXATRH-SFHVURJKSA-N 0 1 364.917 2.950 40 30 FFEBMN C#CCOc1ccccc1CN1CCc2nc(-c3cccnc3)[nH]c(=O)c2C1 ZINC000012122211 263368738 /nfs/dbraw/zinc/36/87/38/263368738.db2.gz BNIMUVYOEBERRF-UHFFFAOYSA-N 0 1 372.428 2.815 40 30 FFEBMN COc1ccc(C(=O)C2C(=O)C(=O)N(C)[C@H]2c2ccccc2)cc1OC ZINC000005408736 506441063 /nfs/dbraw/zinc/44/10/63/506441063.db2.gz ADWUYKVYPVYGOD-KRWDZBQOSA-N 0 1 353.374 2.912 40 30 FFEBMN COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(CC#N)cc2)c1 ZINC000026542411 507595911 /nfs/dbraw/zinc/59/59/11/507595911.db2.gz XVFLMISRGYYIEH-UHFFFAOYSA-N 0 1 364.810 2.993 40 30 FFEBMN COc1cc(OC)c([N+](=O)[O-])cc1C=NNc1nc2ccccc2n1C ZINC000408658394 513090637 /nfs/dbraw/zinc/09/06/37/513090637.db2.gz OBHDMNXOXXFZID-VCHYOVAHSA-N 0 1 355.354 2.945 40 30 FFEBMN COc1cccc(NC=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)c1 ZINC000408752269 513093230 /nfs/dbraw/zinc/09/32/30/513093230.db2.gz CSNOPZCNCSSKPB-VBNMEBLOSA-N 0 1 367.430 2.770 40 30 FFEBMN C=CCN1C(=O)NC(=O)/C(=C/c2ccccc2OCc2ccccc2)C1=O ZINC000059514544 507502413 /nfs/dbraw/zinc/50/24/13/507502413.db2.gz GXORCSWQGRARBH-LGMDPLHJSA-N 0 1 362.385 2.913 40 30 FFEBMN C=C1[C@@H](O)[C@]23CC[C@H]1C[C@H]2[C@@]12CCC[C@@]4(C)CN(CCO)[C@@H]1O[C@@H]3C[C@H]42 ZINC000004097733 506358767 /nfs/dbraw/zinc/35/87/67/506358767.db2.gz RLXRCZIALRMBJR-QSRLNDOYSA-N 0 1 359.510 2.549 40 30 biogenic,in-vitro FFEBMN COc1ccc(C(=O)C2C(=O)C(=O)N(C)[C@@H]2c2ccccc2)cc1OC ZINC000005408723 506441015 /nfs/dbraw/zinc/44/10/15/506441015.db2.gz ADWUYKVYPVYGOD-QGZVFWFLSA-N 0 1 353.374 2.912 40 30 FFEBMN C[C@H]1CN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@@H]32)C[C@H](C)O1 ZINC000217379651 509270026 /nfs/dbraw/zinc/27/00/26/509270026.db2.gz ADDHZWLTSYXUMP-MJCJPCEJSA-N 0 1 363.498 2.621 40 30 FFEBMN CC(=O)c1cccc(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)c1 ZINC000408739634 513092294 /nfs/dbraw/zinc/09/22/94/513092294.db2.gz DMHWPPZXRDHNLO-YODDIOPGSA-N 0 1 365.414 2.656 40 30 FFEBMN C#C[C@]1(O)CCCC[C@@H]1NCc1cc2c(cc1Br)OCO2 ZINC000226097787 209365870 /nfs/dbraw/zinc/36/58/70/209365870.db2.gz UUEZHLQJANLCBX-HOTGVXAUSA-N 0 1 352.228 2.574 40 30 FFEBMN CCOC(=O)C(N=Nc1cccc(C(=O)Nc2ccccc2)c1)C(C)=O ZINC000005315190 207092657 /nfs/dbraw/zinc/09/26/57/207092657.db2.gz BOEKGOZIHIDHSI-OQKWZONESA-N 0 1 353.378 2.859 40 30 FFEBMN CC(C)c1nc(NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)cc(N(C)C)n1 ZINC000005849608 207118992 /nfs/dbraw/zinc/11/89/92/207118992.db2.gz DUTFOVGXXSUZMB-QGMBQPNBSA-N 0 1 372.385 2.749 40 30 FFEBMN C=CCN1CC[C@@]2(CN(Cc3nccs3)C[C@@H]2c2nccs2)C1=O ZINC000306142172 511761482 /nfs/dbraw/zinc/76/14/82/511761482.db2.gz WSAFXIUIIGREFT-DYVFJYSZSA-N 0 1 360.508 2.604 40 30 FFEBMN C[C@H](O)CN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccn1 ZINC000005408875 207099153 /nfs/dbraw/zinc/09/91/53/207099153.db2.gz LLSZTKOMAXZZBA-MEDUHNTESA-N 0 1 372.808 2.694 40 30 FFEBMN O=C(Cc1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)c1cccc([N+](=O)[O-])c1 ZINC000008651795 207240664 /nfs/dbraw/zinc/24/06/64/207240664.db2.gz BIMBMWKDNPTBOR-RIYZIHGNSA-N 0 1 354.278 2.634 40 30 FFEBMN C#CC1(OC[C@@H](O)CN2CCN(c3ccccc3OC)CC2)CCCCC1 ZINC000023118509 532988525 /nfs/dbraw/zinc/98/85/25/532988525.db2.gz UWDDRCRFIZGSCD-IBGZPJMESA-N 0 1 372.509 2.531 40 30 in-man FFEBMN COc1ccc(C(=O)C2C(=O)C(=O)N(C)[C@@H]2c2ccc(O)cc2)cc1OC ZINC000005408719 263340981 /nfs/dbraw/zinc/34/09/81/263340981.db2.gz NYVHCEPZFQQZTI-QGZVFWFLSA-N 0 1 369.373 2.618 40 30 FFEBMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(C)cc2)[C@@H]1c1cccnc1 ZINC000019138763 507157817 /nfs/dbraw/zinc/15/78/17/507157817.db2.gz WLPOCMLYEXBSEZ-KRWDZBQOSA-N 0 1 352.390 2.615 40 30 FFEBMN CSC(=N)NN=Cc1cc(Br)cc(Br)c1O ZINC000073173776 208188858 /nfs/dbraw/zinc/18/88/58/208188858.db2.gz XQMJSDXMUFHKER-PQMHYQBVSA-N 0 1 367.066 2.929 40 30 FFEBMN Cc1ccc(NN=c2[n-]c3nonc3nc2N=NCc2cc[nH+]cc2)cc1 ZINC000033784253 506363275 /nfs/dbraw/zinc/36/32/75/506363275.db2.gz VRLKLQVNCJVDNV-GRSHGNNSSA-N 0 1 361.369 2.601 40 30 FFEBMN Cn1c2ccccc2[nH]c1=NN=Cc1cn(CCC(N)=O)c2ccccc12 ZINC000007343396 506553816 /nfs/dbraw/zinc/55/38/16/506553816.db2.gz ZAOQBPZOXWXACV-WSDLNYQXSA-N 0 1 360.421 2.849 40 30 FFEBMN C=CCN1CCC[C@]12CCCN(S(=O)(=O)c1ccc(C)c(F)c1)C2 ZINC000096214835 508210217 /nfs/dbraw/zinc/21/02/17/508210217.db2.gz WSOCGGHDMUSXNZ-GOSISDBHSA-N 0 1 352.475 2.939 40 30 FFEBMN C[C@@H]1C[C@H]2O[C@H]2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 ZINC000033838895 211612146 /nfs/dbraw/zinc/61/21/46/211612146.db2.gz WYZWZEOGROVVHK-NJLYAAENSA-N 0 1 364.781 2.692 40 30 in-vitro FFEBMN O=[N+]([O-])c1ccc([N-][NH+]=Cc2ccc(N3CCOCC3)cc2)c([N+](=O)[O-])c1 ZINC000006367883 506478580 /nfs/dbraw/zinc/47/85/80/506478580.db2.gz IIMSJIMYWZECAS-LDADJPATSA-N 0 1 371.353 2.786 40 30 FFEBMN C=CCN1CCC[C@]12CCCN(S(=O)(=O)c1cccc(OC)c1)C2 ZINC000096214831 508210303 /nfs/dbraw/zinc/21/03/03/508210303.db2.gz QTMBYJRVCWBPCQ-GOSISDBHSA-N 0 1 350.484 2.500 40 30 FFEBMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccccc1O ZINC000408744188 513092370 /nfs/dbraw/zinc/09/23/70/513092370.db2.gz ZBFPVURVDWDCJZ-BFNDQCEFSA-N 0 1 373.821 2.812 40 30 FFEBMN COc1ccccc1/C=N\N=C1\NC(=O)C(Cc2ccc(F)cc2)S1 ZINC000004866430 506400871 /nfs/dbraw/zinc/40/08/71/506400871.db2.gz KRALAFVFXGMXQM-VBNMEBLOSA-N 0 1 357.410 2.999 40 30 FFEBMN CCc1n[nH]c(=S)n1N=Cc1cc2c(cc1Br)OCO2 ZINC000008182903 506629698 /nfs/dbraw/zinc/62/96/98/506629698.db2.gz YSMLRPGTPCGASV-LHHJGKSTSA-N 0 1 355.217 2.876 40 30 FFEBMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1cccnc1 ZINC000408741039 513092693 /nfs/dbraw/zinc/09/26/93/513092693.db2.gz JNTFFYPUBLOQSI-PFHXIJNMSA-N 0 1 358.810 2.501 40 30 FFEBMN C=CCO[C@@H]1C=CC=C[C@@H]1[C@H](c1c(C)[nH][nH]c1=O)c1c(C)[nH]n(C)c1=O ZINC000408920903 513095990 /nfs/dbraw/zinc/09/59/90/513095990.db2.gz LOPNJSJKWJYGLS-JJRVBVJISA-N 0 1 356.426 2.617 40 30 FFEBMN C#CCC(C)(C)OC[C@H](O)CN1CCN(c2cc(Cl)ccc2C)CC1 ZINC000028295212 518247275 /nfs/dbraw/zinc/24/72/75/518247275.db2.gz RQAGBSXMOXATRH-GOSISDBHSA-N 0 1 364.917 2.950 40 30 FFEBMN C#CCOc1ccccc1CN1CCc2nc(-c3ccncc3)[nH]c(=O)c2C1 ZINC000072339834 210066073 /nfs/dbraw/zinc/06/60/73/210066073.db2.gz IWWZLVROOZWPDK-UHFFFAOYSA-N 0 1 372.428 2.815 40 30 FFEBMN CN(C)c1ccc(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1 ZINC000408743031 513092524 /nfs/dbraw/zinc/09/25/24/513092524.db2.gz YRVGRBMTXQXQBI-DORSJAEJSA-N 0 1 366.446 2.519 40 30 FFEBMN C#CCC(C)(C)OC[C@H](O)CN1CCN(c2cccc(Cl)c2)CC1 ZINC000028295197 532995646 /nfs/dbraw/zinc/99/56/46/532995646.db2.gz SVBOUFDETPSLIL-GOSISDBHSA-N 0 1 350.890 2.641 40 30 FFEBMN C=CCN1CCC[C@@]12CCCN(S(=O)(=O)c1ccc(OC)cc1)C2 ZINC000096214830 508210226 /nfs/dbraw/zinc/21/02/26/508210226.db2.gz BGUGOLNNWJYQPQ-SFHVURJKSA-N 0 1 350.484 2.500 40 30 FFEBMN COCCN1C(=O)C(=O)C(C(=O)c2cccs2)[C@H]1c1ccc(O)cc1 ZINC000066088075 523796485 /nfs/dbraw/zinc/79/64/85/523796485.db2.gz KFYPEPHDHSOIPQ-OAHLLOKOSA-N 0 1 359.403 2.678 40 30 FFEBMN COc1ccc(NC=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1 ZINC000408751591 513093251 /nfs/dbraw/zinc/09/32/51/513093251.db2.gz AEGOMJHFNLOCKI-YODDIOPGSA-N 0 1 367.430 2.770 40 30 FFEBMN C[C@@H](O)CN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccnc1 ZINC000005408904 506441315 /nfs/dbraw/zinc/44/13/15/506441315.db2.gz MQKFSVOZEQUNRN-BDJLRTHQSA-N 0 1 372.808 2.694 40 30 FFEBMN C#CCN(C)Cc1nc(C2(O)CCN(Cc3ccccc3)CC2)cs1 ZINC000225469430 509372858 /nfs/dbraw/zinc/37/28/58/509372858.db2.gz 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FFEBMN O=C1Oc2ccccc2C(=O)C1=CNC[C@@H](c1ccco1)N1CCCC1 ZINC001547200762 1071931402 /nfs/dbraw/zinc/93/14/02/1071931402.db2.gz DICMHNYLEYZGPL-IRVMHKCDSA-N 0 1 352.390 2.692 40 30 FFEBMN C=CCN1CCC[C@]12CCCN(S(=O)(=O)c1ccc(OC)cc1)C2 ZINC000096214827 508210290 /nfs/dbraw/zinc/21/02/90/508210290.db2.gz BGUGOLNNWJYQPQ-GOSISDBHSA-N 0 1 350.484 2.500 40 30 FFEBMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(O)cc1 ZINC000408740082 513092834 /nfs/dbraw/zinc/09/28/34/513092834.db2.gz DCGSDOIRZUHIGU-MRGVZLDZSA-N 0 1 373.821 2.812 40 30 FFEBMN CC1=CC(=O)C(=CNc2ccc(-c3n[nH]c(-c4cccnc4)n3)cc2)C(=O)O1 ZINC001547200730 1071931786 /nfs/dbraw/zinc/93/17/86/1071931786.db2.gz AJMRIIVYWJRHBR-LFIBNONCSA-N 0 1 373.372 2.859 40 30 FFEBMN CC/N=C1\S/C(=C\c2cc(OC)c(O)c([N+](=O)[O-])c2)C(=O)N1CC ZINC000100955709 222258217 /nfs/dbraw/zinc/25/82/17/222258217.db2.gz XCEKFGRVHMGCMQ-AXWYIFPNSA-N 0 1 351.384 2.621 40 30 FFEBMN O=S(=O)(Nc1ncccn1)c1ccc(/N=C\c2ccccc2O)cc1 ZINC000104329879 222356460 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UEVZGRRGTBKLFS-KRWDZBQOSA-N 0 1 356.438 2.770 40 30 FFEBMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1cccc(O)c1 ZINC000408743593 513092327 /nfs/dbraw/zinc/09/23/27/513092327.db2.gz WGKWSZZZKKWRIX-MRGVZLDZSA-N 0 1 373.821 2.812 40 30 FFEBMN C[C@@H]1CN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@]45O[C@@H]5[C@@H]32)C[C@H](C)O1 ZINC000035361232 204242876 /nfs/dbraw/zinc/24/28/76/204242876.db2.gz ADDHZWLTSYXUMP-QBFSDERJSA-N 0 1 363.498 2.621 40 30 FFEBMN CCC[C@@H]1[C@H](c2ccc(OC)cc2)C(C#N)(C#N)[C@]2(C#N)C[C@@]1(N)NC2=O ZINC000013718489 206306132 /nfs/dbraw/zinc/30/61/32/206306132.db2.gz JQQIKQWMRUJFLZ-NDUPCHFUSA-N 0 1 363.421 2.767 40 30 FFEBMN C=CCN1C(=O)NC(=O)/C(=C/c2ccc(-c3ccc(F)cc3F)o2)C1=O ZINC000408602948 513088618 /nfs/dbraw/zinc/08/86/18/513088618.db2.gz PFLZVMGYMREIER-LCYFTJDESA-N 0 1 358.300 2.873 40 30 FFEBMN CC(=O)C1=CCC(=NC(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)C=C1 ZINC000409415257 513103608 /nfs/dbraw/zinc/10/36/08/513103608.db2.gz ITPYZCGTILZVOE-UHFFFAOYSA-N 0 1 374.462 2.995 40 30 FFEBMN C[C@H]1C[C@H]2O[C@@H]2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 ZINC000045789135 205125487 /nfs/dbraw/zinc/12/54/87/205125487.db2.gz WYZWZEOGROVVHK-YWEQZVFCSA-N 0 1 364.781 2.692 40 30 in-vitro FFEBMN COc1cc([N+](=O)[O-])cc(/C=N/c2ccccc2N2CCOCC2)c1O ZINC000032115267 506230731 /nfs/dbraw/zinc/23/07/31/506230731.db2.gz RVKBTJHEVWQMFF-XDHOZWIPSA-N 0 1 357.366 2.896 40 30 FFEBMN Cc1ccc(N2C(=O)[C@@H](/C=N/OCc3ccccc3)C(=O)NC2=S)cc1 ZINC000408767011 513093327 /nfs/dbraw/zinc/09/33/27/513093327.db2.gz UTGWCJLWVMGTBP-YODDIOPGSA-N 0 1 367.430 2.562 40 30 FFEBMN C=CCN1C(=O)S/C(=C/c2cc([N+](=O)[O-])cc(OCC)c2O)C1=O ZINC000409095424 513098448 /nfs/dbraw/zinc/09/84/48/513098448.db2.gz BDJQBMJIZHDFNR-KPKJPENVSA-N 0 1 350.352 2.921 40 30 FFEBMN C=CCN1C(=O)N/C(=C\c2cc(Br)cc(Cl)c2O)C1=O ZINC000409139355 513099359 /nfs/dbraw/zinc/09/93/59/513099359.db2.gz AAQIPEUHCOYVSQ-YHYXMXQVSA-N 0 1 357.591 2.887 40 30 FFEBMN COc1cc([C@@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CC#N)ccc1O ZINC000018189302 206323358 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40 30 FFEBMN C[C@@H](O)CN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccn1 ZINC000005408906 263341173 /nfs/dbraw/zinc/34/11/73/263341173.db2.gz LLSZTKOMAXZZBA-BZNIZROVSA-N 0 1 372.808 2.694 40 30 FFEBMN C=CCc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(OC)c1OC ZINC000409405592 263556711 /nfs/dbraw/zinc/55/67/11/263556711.db2.gz HZPLZCKNXZGMAF-ATVHPVEESA-N 0 1 364.401 2.894 40 30 FFEBMN C[C@H](O)CN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccn1 ZINC000005408878 204207191 /nfs/dbraw/zinc/20/71/91/204207191.db2.gz LLSZTKOMAXZZBA-ZBEGNZNMSA-N 0 1 372.808 2.694 40 30 FFEBMN C[C@@H]1CN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@@H]32)C[C@@H](C)O1 ZINC000035361383 204242807 /nfs/dbraw/zinc/24/28/07/204242807.db2.gz ZHQRYBIJOKTXQH-VVJFVSEYSA-N 0 1 363.498 2.623 40 30 FFEBMN N#Cc1ccc2nc(CO[C@H]3CN(Cc4cccnc4)C[C@H]3F)[nH]c2c1 ZINC000096112287 508206999 /nfs/dbraw/zinc/20/69/99/508206999.db2.gz WXGKALMJAMODGC-QAPCUYQASA-N 0 1 351.385 2.569 40 30 biogenic,in-vitro FFEBMN 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AYTJKGXNWRMKGC-DOMZBBRYSA-N 0 1 357.414 2.630 40 30 biogenic,in-vitro FFEBMN Nc1nonc1/N=C/c1cc(Br)cc(Br)c1O ZINC000005425671 207099422 /nfs/dbraw/zinc/09/94/22/207099422.db2.gz GUFQCQWUKWLDBD-QLKAYGNNSA-N 0 1 361.981 2.633 40 30 FFEBMN [O-]C(=[NH+]C[C@@H]1CCCn2ccnc21)N1CCCN2c3ccccc3C[C@H]2C1 ZINC000329634934 512080866 /nfs/dbraw/zinc/08/08/66/512080866.db2.gz XKWFRDMDQDUIGP-ROUUACIJSA-N 0 1 365.481 2.812 40 30 FFEBMN N#Cc1ccccc1NC(=O)C[NH+]1CCC(C(=O)[O-])(c2ccccc2)CC1 ZINC000408546978 513086298 /nfs/dbraw/zinc/08/62/98/513086298.db2.gz HZJAKZDOQFEWMM-UHFFFAOYSA-N 0 1 363.417 2.615 40 30 FFEBMN O=C([O-])C/N=C/c1ccccc1NC(=O)[C@@H]1CCC[N@H+]1Cc1ccccc1 ZINC000040571791 527551001 /nfs/dbraw/zinc/55/10/01/527551001.db2.gz JXHNEINEXHQUFF-MEGCXXLRSA-N 0 1 365.433 2.793 40 30 FFEBMN COC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(-c2ccc(C#N)cc2)o1 ZINC000001347330 506258972 /nfs/dbraw/zinc/25/89/72/506258972.db2.gz UTBDXPAGVJIFET-INIZCTEOSA-N 0 1 353.403 2.784 40 30 FFEBMN COc1ccccc1NC=C1C(=O)NC(=S)N(c2ccc(C)cc2)C1=O ZINC000408762373 513093348 /nfs/dbraw/zinc/09/33/48/513093348.db2.gz OIVWEAJXHCRKPM-LPKQHDGYSA-N 0 1 367.430 2.770 40 30 FFEBMN COC(CN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1cccs1)OC ZINC000005445596 506442766 /nfs/dbraw/zinc/44/27/66/506442766.db2.gz VVVSRNQNPYXVEI-INIZCTEOSA-N 0 1 373.430 2.945 40 30 FFEBMN COc1cc(C=CC(=O)C=C(O)C=C[C@H]2C=C(OC)[C@H](O)CC2)ccc1O ZINC000072187471 507770346 /nfs/dbraw/zinc/77/03/46/507770346.db2.gz HZSBKDOTUYISNN-HFFPUARGSA-N 0 1 372.417 2.800 40 30 FFEBMN COc1cc(C=CC(O)=CC(=O)C=C[C@H]2C=C(OC)[C@H](O)CC2)ccc1O ZINC000072187471 507770349 /nfs/dbraw/zinc/77/03/49/507770349.db2.gz HZSBKDOTUYISNN-HFFPUARGSA-N 0 1 372.417 2.800 40 30 FFEBMN O=C(Cc1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)c1cccc([N+](=O)[O-])c1 ZINC000104237994 209259840 /nfs/dbraw/zinc/25/98/40/209259840.db2.gz BIMBMWKDNPTBOR-ZSOIEALJSA-N 0 1 354.278 2.634 40 30 FFEBMN C[C@H](O)CN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccnc1 ZINC000005408879 506441221 /nfs/dbraw/zinc/44/12/21/506441221.db2.gz MQKFSVOZEQUNRN-ZBEGNZNMSA-N 0 1 372.808 2.694 40 30 FFEBMN COc1ccc(NC=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1 ZINC000408751590 513093278 /nfs/dbraw/zinc/09/32/78/513093278.db2.gz AEGOMJHFNLOCKI-MBTVCVBTSA-N 0 1 367.430 2.770 40 30 FFEBMN C=CCO[C@@H]1C=CC=C[C@@H]1[C@@H](c1c(C)[nH][nH]c1=O)c1c(C)[nH]n(C)c1=O ZINC000408920904 513095738 /nfs/dbraw/zinc/09/57/38/513095738.db2.gz LOPNJSJKWJYGLS-VBQJREDUSA-N 0 1 356.426 2.617 40 30 FFEBMN COc1ccc(C(=O)C2C(=O)C(=O)N(C)[C@H]2c2ccc(O)cc2)cc1OC ZINC000005408732 263341359 /nfs/dbraw/zinc/34/13/59/263341359.db2.gz NYVHCEPZFQQZTI-KRWDZBQOSA-N 0 1 369.373 2.618 40 30 FFEBMN C[C@@H]1CN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@@H]32)C[C@@H](C)O1 ZINC000020111336 507213461 /nfs/dbraw/zinc/21/34/61/507213461.db2.gz ADDHZWLTSYXUMP-BINYHFPKSA-N 0 1 363.498 2.621 40 30 FFEBMN C=CCN1CCC[C@]12CCCN(S(=O)(=O)c1cc(F)cc(F)c1)C2 ZINC000096214842 508211028 /nfs/dbraw/zinc/21/10/28/508211028.db2.gz UEVZGRRGTBKLFS-QGZVFWFLSA-N 0 1 356.438 2.770 40 30 FFEBMN C#C[C@@]1(O)CCCC[C@@H]1NCc1cc2c(cc1Br)OCO2 ZINC000226097774 509397493 /nfs/dbraw/zinc/39/74/93/509397493.db2.gz UUEZHLQJANLCBX-JKSUJKDBSA-N 0 1 352.228 2.574 40 30 FFEBMN COC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(-c2ccc(C#N)cc2)o1 ZINC000001347327 506258158 /nfs/dbraw/zinc/25/81/58/506258158.db2.gz UTBDXPAGVJIFET-MRXNPFEDSA-N 0 1 353.403 2.784 40 30 FFEBMN COC(=O)CN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccccc1F ZINC000005445566 506443144 /nfs/dbraw/zinc/44/31/44/506443144.db2.gz JNBUMAHXBOHFGT-QGZVFWFLSA-N 0 1 369.348 2.577 40 30 FFEBMN C=CCN1CC[C@]2(CN(Cc3nccs3)C[C@@H]2c2nccs2)C1=O ZINC000306142171 511762330 /nfs/dbraw/zinc/76/23/30/511762330.db2.gz WSAFXIUIIGREFT-CXAGYDPISA-N 0 1 360.508 2.604 40 30 FFEBMN Cc1ccc(N2C(=O)C(=CNCc3ccccc3)C(=O)NC2=S)cc1 ZINC000408754127 513093608 /nfs/dbraw/zinc/09/36/08/513093608.db2.gz LYAGHVXGKSMLND-SDLDRHLBSA-N 0 1 351.431 2.630 40 30 FFEBMN Cc1nc(NN=Cc2c(O)ccc3ccccc32)cc(N2CCOCC2)n1 ZINC000005003243 526962230 /nfs/dbraw/zinc/96/22/30/526962230.db2.gz HAKHVYXCFCZASD-FYJGNVAPSA-N 0 1 363.421 2.926 40 30 FFEBMN Cc1nc(N2CCOCC2)cc([N-]N=Cc2c(O)ccc3ccccc32)[nH+]1 ZINC000005003243 526962234 /nfs/dbraw/zinc/96/22/34/526962234.db2.gz HAKHVYXCFCZASD-FYJGNVAPSA-N 0 1 363.421 2.926 40 30 FFEBMN O=C(Cc1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)c1ccc([N+](=O)[O-])cc1 ZINC000103714429 222342814 /nfs/dbraw/zinc/34/28/14/222342814.db2.gz RPOSXGCRUIHYBU-RIYZIHGNSA-N 0 1 354.278 2.634 40 30 FFEBMN C#CCOc1cccc(CN2CCc3nc(-c4cccnc4)[nH]c(=O)c3C2)c1 ZINC000012122205 263369495 /nfs/dbraw/zinc/36/94/95/263369495.db2.gz JXAXGPDXRDWFDM-UHFFFAOYSA-N 0 1 372.428 2.815 40 30 FFEBMN C[C@@H](O)CN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccn1 ZINC000005408903 506441439 /nfs/dbraw/zinc/44/14/39/506441439.db2.gz LLSZTKOMAXZZBA-BDJLRTHQSA-N 0 1 372.808 2.694 40 30 FFEBMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccccc1O ZINC000408744194 513092965 /nfs/dbraw/zinc/09/29/65/513092965.db2.gz ZBFPVURVDWDCJZ-DKSCHZSNSA-N 0 1 373.821 2.812 40 30 FFEBMN Cc1ccc(N2C(=O)C(=CNc3ccc(F)cc3)C(=O)NC2=S)cc1 ZINC000408756377 513093765 /nfs/dbraw/zinc/09/37/65/513093765.db2.gz UTAHTRDLQACJPB-RKQRPNFGSA-N 0 1 355.394 2.901 40 30 FFEBMN CNc1nc(NNc2c(F)c(F)cc(F)c2F)cc(C(F)(F)F)n1 ZINC000328958424 524038908 /nfs/dbraw/zinc/03/89/08/524038908.db2.gz ANXIZAYSGNVWMK-UHFFFAOYSA-N 0 1 355.217 2.954 40 30 FFEBMN C[C@@H]1C[C@@H]2O[C@H]2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 ZINC000253952046 729626391 /nfs/dbraw/zinc/62/63/91/729626391.db2.gz WYZWZEOGROVVHK-NKZPBKNFSA-N 0 1 364.781 2.692 40 30 biogenic,in-vitro FFEBMN COCCN1C(=O)C(=O)C(C(=O)c2cccs2)[C@@H]1c1ccc(O)cc1 ZINC000066088076 221240454 /nfs/dbraw/zinc/24/04/54/221240454.db2.gz KFYPEPHDHSOIPQ-HNNXBMFYSA-N 0 1 359.403 2.678 40 30 FFEBMN CC(=O)c1ccc(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1 ZINC000408741506 513092983 /nfs/dbraw/zinc/09/29/83/513092983.db2.gz QBZZGMHLGWRLCX-YODDIOPGSA-N 0 1 365.414 2.656 40 30 FFEBMN Cc1ccc(N2C(=O)C(=CNc3ccccc3F)C(=O)NC2=S)cc1 ZINC000408763767 513093977 /nfs/dbraw/zinc/09/39/77/513093977.db2.gz USJABNUEFQWFSA-NPNVKNKFSA-N 0 1 355.394 2.901 40 30 FFEBMN Cc1ccc(N2C(=O)C(=CNc3ccc(C#N)cc3)C(=O)NC2=S)cc1 ZINC000408763678 513093991 /nfs/dbraw/zinc/09/39/91/513093991.db2.gz UFKQYEKWOSZNTO-SJJOQSKNSA-N 0 1 362.414 2.633 40 30 FFEBMN C=CCN1CC[C@@]2(CN(Cc3nccs3)C[C@H]2c2nccs2)C1=O ZINC000306142173 511762938 /nfs/dbraw/zinc/76/29/38/511762938.db2.gz WSAFXIUIIGREFT-GUYCJALGSA-N 0 1 360.508 2.604 40 30 FFEBMN Cc1ccc(N2C(=O)C(=CNc3ccc(C#N)cc3)C(=O)NC2=S)cc1 ZINC000408763669 513093359 /nfs/dbraw/zinc/09/33/59/513093359.db2.gz UFKQYEKWOSZNTO-NBZOHKLQSA-N 0 1 362.414 2.633 40 30 FFEBMN Cc1ccc(N2C(=O)C(=CNc3cccc(F)c3)C(=O)NC2=S)cc1 ZINC000408752790 513093790 /nfs/dbraw/zinc/09/37/90/513093790.db2.gz CFNBTQIRUYWBFO-RKQRPNFGSA-N 0 1 355.394 2.901 40 30 FFEBMN C#CCOc1ccccc1/C=C1/C(=O)NC(=S)N(c2ccccc2)C1=O ZINC000408870533 513094862 /nfs/dbraw/zinc/09/48/62/513094862.db2.gz SVIZGCPPPDHJQV-SSZFMOIBSA-N 0 1 362.410 2.530 40 30 FFEBMN C=CCN1CCC[C@@]12CCCN(S(=O)(=O)c1ccc(C)c(F)c1)C2 ZINC000096214836 508211149 /nfs/dbraw/zinc/21/11/49/508211149.db2.gz WSOCGGHDMUSXNZ-SFHVURJKSA-N 0 1 352.475 2.939 40 30 FFEBMN COC1(c2nc(CC(F)(F)F)no2)CCN([C@H]2CC[C@@H](C#N)C2)CC1 ZINC000328831013 511937469 /nfs/dbraw/zinc/93/74/69/511937469.db2.gz KTXCIWZVCFXNIO-NEPJUHHUSA-N 0 1 358.364 2.804 40 30 FFEBMN CCOc1ccccc1NC=C1C(=O)NC(=S)N(c2ccccc2)C1=O ZINC000408743064 263494982 /nfs/dbraw/zinc/49/49/82/263494982.db2.gz ZCJIIMIRDWVWPW-PVGUKEHMSA-N 0 1 367.430 2.852 40 30 FFEBMN COCCN1C(=O)C(=O)C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccn1 ZINC000013121670 220058736 /nfs/dbraw/zinc/05/87/36/220058736.db2.gz QYFOEYSFSMODLM-KRWDZBQOSA-N 0 1 352.390 2.615 40 30 FFEBMN C(=[NH+]Nc1nnc2c3ccccc3nc-2[n-]1)c1ccc(N2CCOCC2)cc1 ZINC000004892345 132255380 /nfs/dbraw/zinc/25/53/80/132255380.db2.gz HMWRFHGAFXGFBV-FYJGNVAPSA-N 0 1 373.420 2.789 40 30 FFEBMN C=CCOc1c(Br)cc(/C=C2\NC(=O)NC2=O)cc1OCC ZINC000002992008 506305115 /nfs/dbraw/zinc/30/51/15/506305115.db2.gz XMXTUQLAIUNHFM-XFFZJAGNSA-N 0 1 367.199 2.593 40 30 FFEBMN C=CCN1CCC[C@]12CCCN(S(=O)(=O)c1ccc(F)c(F)c1)C2 ZINC000096214839 508211298 /nfs/dbraw/zinc/21/12/98/508211298.db2.gz QYBBADBQYSFHGW-QGZVFWFLSA-N 0 1 356.438 2.770 40 30 FFEBMN CCOC(=O)COc1ccc(CN=Nc2nc3ccccc3n2C)cc1 ZINC000408647246 513090277 /nfs/dbraw/zinc/09/02/77/513090277.db2.gz BJTAUXKBEDMQNO-UDWIEESQSA-N 0 1 352.394 2.961 40 30 FFEBMN CN1CC[C@@H](COCC2CC2)CC12CN(C(=O)c1cccc(C#N)c1)C2 ZINC000306135643 529794301 /nfs/dbraw/zinc/79/43/01/529794301.db2.gz OWQSNYPXMGWBNZ-GOSISDBHSA-N 0 1 353.466 2.521 40 30 FFEBMN N#Cc1ccc(CNC(=O)[C@@H]2Cc3nc[nH]c3CN2Cc2ccccc2)cc1 ZINC000015676318 220160728 /nfs/dbraw/zinc/16/07/28/220160728.db2.gz VOXZXTABETVSEJ-NRFANRHFSA-N 0 1 371.444 2.525 40 30 biogenic,in-vitro FFEBMN C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=S)Nc1cccc(C(=O)OC)c1 ZINC000008254579 506637138 /nfs/dbraw/zinc/63/71/38/506637138.db2.gz BNOSIYJBNAPLPQ-GRDNDAEWSA-N 0 1 359.495 2.656 40 30 biogenic,in-vitro FFEBMN CCOc1cccc(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)c1 ZINC000408742639 513092504 /nfs/dbraw/zinc/09/25/04/513092504.db2.gz XHPBSGOOGWLBHD-DDLUMYACSA-N 0 1 367.430 2.852 40 30 FFEBMN CCOc1ccccc1NC=C1C(=O)NC(=S)N(c2ccccc2)C1=O ZINC000408743063 513092541 /nfs/dbraw/zinc/09/25/41/513092541.db2.gz ZCJIIMIRDWVWPW-MQMKENTISA-N 0 1 367.430 2.852 40 30 FFEBMN COc1cc(C=CC(=O)C=C(O)C=C[C@@H]2C=C(OC)[C@H](O)CC2)ccc1O ZINC000100007696 521925840 /nfs/dbraw/zinc/92/58/40/521925840.db2.gz HZSBKDOTUYISNN-QCBCQSIUSA-N 0 1 372.417 2.800 40 30 FFEBMN COc1cc(C=CC(O)=CC(=O)C=C[C@@H]2C=C(OC)[C@H](O)CC2)ccc1O ZINC000100007696 521925850 /nfs/dbraw/zinc/92/58/50/521925850.db2.gz HZSBKDOTUYISNN-QCBCQSIUSA-N 0 1 372.417 2.800 40 30 FFEBMN C[C@@H]1C[C@@H]2O[C@H]2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 ZINC000005492965 263341780 /nfs/dbraw/zinc/34/17/80/263341780.db2.gz WYZWZEOGROVVHK-RPJJWQTDSA-N 0 1 364.781 2.692 40 30 biogenic,in-vitro FFEBMN COc1cc(C=CC(=O)C=C(O)C=C[C@@H]2C=C(OC)[C@@H](O)CC2)ccc1O ZINC000072187470 507770001 /nfs/dbraw/zinc/77/00/01/507770001.db2.gz HZSBKDOTUYISNN-OAJXKZLPSA-N 0 1 372.417 2.800 40 30 FFEBMN COc1cc(C=CC(O)=CC(=O)C=C[C@@H]2C=C(OC)[C@@H](O)CC2)ccc1O ZINC000072187470 507770002 /nfs/dbraw/zinc/77/00/02/507770002.db2.gz HZSBKDOTUYISNN-OAJXKZLPSA-N 0 1 372.417 2.800 40 30 FFEBMN C=CCN1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2O)C(=O)NC1=S ZINC000223289900 509335002 /nfs/dbraw/zinc/33/50/02/509335002.db2.gz QHLAVRAFKGVZDZ-WEVVVXLNSA-N 0 1 357.218 2.512 40 30 FFEBMN Cc1c(C=[NH+][N-]c2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C ZINC000005360473 506436832 /nfs/dbraw/zinc/43/68/32/506436832.db2.gz NJYGMZNYSUFNIZ-XDHOZWIPSA-N 0 1 351.366 2.839 40 30 FFEBMN C=CCN1CCC[C@@]12CCCN(S(=O)(=O)c1ccc(F)c(F)c1)C2 ZINC000096214837 508211122 /nfs/dbraw/zinc/21/11/22/508211122.db2.gz QYBBADBQYSFHGW-KRWDZBQOSA-N 0 1 356.438 2.770 40 30 FFEBMN CCOc1cccc(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)c1 ZINC000408742640 513092413 /nfs/dbraw/zinc/09/24/13/513092413.db2.gz XHPBSGOOGWLBHD-DORSJAEJSA-N 0 1 367.430 2.852 40 30 FFEBMN COc1cc(C=CC(=O)C=C(O)C=C[C@H]2C=C(OC)[C@@H](O)CC2)ccc1O ZINC000100007691 521924920 /nfs/dbraw/zinc/92/49/20/521924920.db2.gz HZSBKDOTUYISNN-NDGQIYGYSA-N 0 1 372.417 2.800 40 30 FFEBMN COc1cc(C=CC(O)=CC(=O)C=C[C@H]2C=C(OC)[C@@H](O)CC2)ccc1O ZINC000100007691 521924929 /nfs/dbraw/zinc/92/49/29/521924929.db2.gz HZSBKDOTUYISNN-NDGQIYGYSA-N 0 1 372.417 2.800 40 30 FFEBMN CCOC(=O)C1=C(C)C(C(=O)OCC)=C2C1=C(O)c1ccccc1C2=O ZINC000255190630 571142522 /nfs/dbraw/zinc/14/25/22/571142522.db2.gz YKRAEKDQCKKFLE-UHFFFAOYSA-N 0 1 354.358 2.905 40 30 FFEBMN COC(=O)CN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccccc1F ZINC000005445577 219680121 /nfs/dbraw/zinc/68/01/21/219680121.db2.gz JNBUMAHXBOHFGT-KRWDZBQOSA-N 0 1 369.348 2.577 40 30 FFEBMN C[C@H]1C[C@H]2O[C@H]2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 ZINC000100013323 222231459 /nfs/dbraw/zinc/23/14/59/222231459.db2.gz WYZWZEOGROVVHK-PDBULWJPSA-N 0 1 364.781 2.692 40 30 in-vitro FFEBMN Cc1cnn(-c2cc(NN=Cc3cc(Br)ccc3O)ncn2)c1 ZINC000004595721 506385071 /nfs/dbraw/zinc/38/50/71/506385071.db2.gz PPVBYIUHGYBUIH-FBCYGCLPSA-N 0 1 373.214 2.885 40 30 FFEBMN O=C(N[C@@H](CO)CN1CCCCC1)c1cc(Br)ccc1F ZINC000330601691 511001953 /nfs/dbraw/zinc/00/19/53/511001953.db2.gz GRBUNYWACKEJFH-GFCCVEGCSA-N 0 1 359.239 2.740 40 30 FFEBMN Cc1cccnc1CN1C[C@@H](F)[C@@H](OCc2nc3ccc(C#N)cc3[nH]2)C1 ZINC000096112296 222029999 /nfs/dbraw/zinc/02/99/99/222029999.db2.gz SHOBJVLAZQMFGU-BEFAXECRSA-N 0 1 365.412 2.877 40 30 biogenic,in-vitro FFEBMN N#Cc1cccc(N2CCOC[C@]3(CCCN(Cc4ccco4)C3)C2)n1 ZINC000096229098 222089238 /nfs/dbraw/zinc/08/92/38/222089238.db2.gz BOCIDTCDNXPWAP-FQEVSTJZSA-N 0 1 352.438 2.665 40 30 FFEBMN C[C@@H]1C[C@H]2O[C@@H]2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 ZINC000100006925 222232064 /nfs/dbraw/zinc/23/20/64/222232064.db2.gz WYZWZEOGROVVHK-WSGSENCDSA-N 0 1 364.781 2.692 40 30 in-vitro FFEBMN COc1cc([C@H]2C(C(=O)c3ccccc3)C(=O)C(=O)N2CC#N)ccc1O ZINC000005445623 506442484 /nfs/dbraw/zinc/44/24/84/506442484.db2.gz BLQBLKPMLJFAEY-KRWDZBQOSA-N 0 1 364.357 2.503 40 30 FFEBMN CC/N=C1\SC(=Cc2c(C)[nH]n(-c3ccccc3)c2=O)C(=O)N1CC ZINC000059104438 507495010 /nfs/dbraw/zinc/49/50/10/507495010.db2.gz MFVOQCOOQDBMNY-YYUOPBQHSA-N 0 1 356.451 2.880 40 30 FFEBMN C=C1N=C(SCC#N)N[C@@H](c2ccc(N(C)C)cc2)C1C(=O)OCC ZINC000408990090 513096743 /nfs/dbraw/zinc/09/67/43/513096743.db2.gz MJOSVIYMIOYDLF-INIZCTEOSA-N 0 1 358.467 2.847 40 30 FFEBMN O=C(Cc1nc2cccc([N+](=O)[O-])c2[nH]c1=O)c1cccc([N+](=O)[O-])c1 ZINC000104238280 222353619 /nfs/dbraw/zinc/35/36/19/222353619.db2.gz PFTBCKABHXBIRE-WQLSENKSSA-N 0 1 354.278 2.634 40 30 FFEBMN [O-]C(=[NH+]C[C@@H]1CCCn2ccnc21)N1CCCN2c3ccccc3C[C@@H]2C1 ZINC000329634936 512080656 /nfs/dbraw/zinc/08/06/56/512080656.db2.gz XKWFRDMDQDUIGP-ZWKOTPCHSA-N 0 1 365.481 2.812 40 30 FFEBMN