smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C1[C@@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]2(O)[C@H](/C=C/C[C@@H](C)CCC[C@@H]2CCC(=O)O2)[C@@H]1O ZINC000033650085 518667236 /nfs/dbraw/zinc/66/72/36/518667236.db2.gz VJQJWFGRYRQFRH-RTCSHRBZSA-N 0 0 481.633 3.716 40 30 JHEBRN C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(OC)c(OC)c1 ZINC000032604033 519187771 /nfs/dbraw/zinc/18/77/71/519187771.db2.gz NGMDQKOAFJFESX-UHFFFAOYSA-N 0 0 470.551 3.800 40 30 JHEBRN CCCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 ZINC000016740939 519921097 /nfs/dbraw/zinc/92/10/97/519921097.db2.gz UIXHTFLFOQDACU-NUQINZOXSA-N 0 0 450.504 3.767 40 30 JHEBRN CCCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 ZINC000016740941 519921240 /nfs/dbraw/zinc/92/12/40/519921240.db2.gz UIXHTFLFOQDACU-MYKXQOSBSA-N 0 0 450.504 3.767 40 30 JHEBRN CCCC[C@H]1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)c2)NC1=O ZINC000009090629 521253321 /nfs/dbraw/zinc/25/33/21/521253321.db2.gz AYKLEBGLLGJQPE-PPRFWAEMSA-N 0 0 490.563 3.783 40 30 JHEBRN CCOc1ccc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1 ZINC000009672775 521265367 /nfs/dbraw/zinc/26/53/67/521265367.db2.gz BQNRIBQVVXMGTH-PDXHDDNESA-N 0 0 487.618 3.995 40 30 JHEBRN COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000036037729 522885691 /nfs/dbraw/zinc/88/56/91/522885691.db2.gz XPYGHKKHRUEJIE-RTOPAQNCSA-N 0 0 497.569 3.699 40 30 JHEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)c(Cl)c2)cc1 ZINC000032507358 523886171 /nfs/dbraw/zinc/88/61/71/523886171.db2.gz ZPTBNCANMLHESK-PKBLUPHSSA-N 0 0 485.414 3.846 40 30 JHEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1cccs1 ZINC000020561187 523942878 /nfs/dbraw/zinc/94/28/78/523942878.db2.gz UTJUYUKLDGXRQS-NQKDMWHGSA-N 0 0 481.570 3.983 40 30 JHEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(N(C)C)cc1 ZINC000004014223 523943107 /nfs/dbraw/zinc/94/31/07/523943107.db2.gz SWOQGWSKBZGDIY-AECOYVPUSA-N 0 0 466.578 3.851 40 30 JHEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(N(C)C)cc1 ZINC000004014224 523943489 /nfs/dbraw/zinc/94/34/89/523943489.db2.gz SWOQGWSKBZGDIY-XFEAKLGESA-N 0 0 466.578 3.851 40 30 JHEBRN Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2)cc1 ZINC000032506776 524242781 /nfs/dbraw/zinc/24/27/81/524242781.db2.gz SVGKGNMBHCZZHT-LNQCCUSDSA-N 0 0 479.421 3.602 40 30 JHEBRN COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl ZINC000032505179 524377253 /nfs/dbraw/zinc/37/72/53/524377253.db2.gz ZGSUCKJPRFKYNT-RLKXQLGISA-N 0 0 485.414 3.846 40 30 JHEBRN Cc1ccc(C)c(C(=O)C[C@@H]2SC(N=Nc3csc(=O)[nH]3)N(Cc3ccco3)C2=O)c1 ZINC000016779537 526258398 /nfs/dbraw/zinc/25/83/98/526258398.db2.gz XTBNKKVBFBZNLK-OVJLLXBISA-N 0 0 456.549 3.739 40 30 JHEBRN N#C[C@H](C(=O)C(=NNc1nc(=S)[nH]n1N)[C@H](C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000008653140 526503966 /nfs/dbraw/zinc/50/39/66/526503966.db2.gz JGSXQIPIMRJNPJ-HPTBJLBNSA-N 0 0 485.360 3.539 40 30 JHEBRN N#Cc1ccc(NC(=O)[C@H](CC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)cc1 ZINC000008665459 526657327 /nfs/dbraw/zinc/65/73/27/526657327.db2.gz OBUAVCXMMQVBFH-QHCPKHFHSA-N 0 0 457.486 3.925 40 30 JHEBRN O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 ZINC000032506323 527274752 /nfs/dbraw/zinc/27/47/52/527274752.db2.gz BQEOBMASYROIBK-MAVJWVOHSA-N 0 0 454.495 3.550 40 30 JHEBRN O=C(Cc1ccccc1Cl)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 ZINC000032506755 527285336 /nfs/dbraw/zinc/28/53/36/527285336.db2.gz SXWJBPKNPMDJRV-XWGOGYMWSA-N 0 0 499.839 3.947 40 30 JHEBRN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000001461120 553975281 /nfs/dbraw/zinc/97/52/81/553975281.db2.gz YXKPYDKWPRTDEF-GTUCUNSHSA-N 0 0 471.550 3.659 40 30 JHEBRN COc1ccccc1NN=C1C(=O)N(c2ccccc2)C(=S)N(c2ccccc2OC)C1=O ZINC000001619387 553980777 /nfs/dbraw/zinc/98/07/77/553980777.db2.gz NZEPVKHIFILLAI-YYADALCUSA-N 0 0 460.515 3.837 40 30 JHEBRN CN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccccc2Cl)c2ccccc2S1(=O)=O ZINC000002479252 554225699 /nfs/dbraw/zinc/22/56/99/554225699.db2.gz DYVHMUKZEDURQY-UHFFFAOYSA-N 0 0 452.919 3.956 40 30 JHEBRN CCOC(=O)Cc1csc(NC(=O)CSc2nc3ccc(OCC)cc3cc2C#N)n1 ZINC000006134255 554506224 /nfs/dbraw/zinc/50/62/24/554506224.db2.gz HJGYQGXLICCHLF-UHFFFAOYSA-N 0 0 456.549 3.798 40 30 JHEBRN NC1=C(C(=O)OCc2ccccc2)[C@@]2(C(=O)Nc3ccc(Br)cc32)C2=C(O1)C(=O)CCC2 ZINC000008767538 554668138 /nfs/dbraw/zinc/66/81/38/554668138.db2.gz LYXPUBKJZDBTFN-XMMPIXPASA-N 0 0 495.329 3.590 40 30 JHEBRN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1ccc(CC)cc1 ZINC000008834237 554731954 /nfs/dbraw/zinc/73/19/54/554731954.db2.gz BFKGEYZKLCXSJY-XMVGPFMNSA-N 0 0 471.604 3.761 40 30 JHEBRN C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@@H](C(=O)NC1CCCC1)c1ccc(OC)c(OC)c1 ZINC000013505779 555468144 /nfs/dbraw/zinc/46/81/44/555468144.db2.gz VKWDPBWLXCRPCB-RUZDIDTESA-N 0 0 498.580 3.534 40 30 JHEBRN CC(=O)N[C@@H](Cc1ccc(C(C)C)cc1)C(=O)NC1CCN(c2nc(C)cc(C)c2C#N)CC1 ZINC000013565748 555502638 /nfs/dbraw/zinc/50/26/38/555502638.db2.gz QVUHGPLKOILRIR-VWLOTQADSA-N 0 0 461.610 3.526 40 30 JHEBRN C=CCNC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 ZINC000010332796 555688571 /nfs/dbraw/zinc/68/85/71/555688571.db2.gz QOHLYZRJYAWBIQ-UHFFFAOYSA-N 0 0 481.549 3.960 40 30 JHEBRN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1 ZINC000014133214 555700975 /nfs/dbraw/zinc/70/09/75/555700975.db2.gz VGSXHEADQYDBCU-UHFFFAOYSA-N 0 0 452.536 3.951 40 30 JHEBRN CCOc1cccc(CN=Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[N+](=O)[O-])c1O ZINC000012584804 556082351 /nfs/dbraw/zinc/08/23/51/556082351.db2.gz BMQDJUJHNPRCSZ-OEAKJJBVSA-N 0 0 486.506 3.955 40 30 JHEBRN COc1ccc(C=c2sc(=C(C#N)C(=O)Nc3ccccc3)n(-c3ccccc3)c2=O)cc1 ZINC000027515793 556282409 /nfs/dbraw/zinc/28/24/09/556282409.db2.gz NLSARUHIFPAKQO-RGSHQYCDSA-N 0 0 453.523 3.699 40 30 JHEBRN C=C(C)CN1CCN(C(=O)c2cc3cc(Br)cc(Br)c3oc2=O)CC1 ZINC000028051482 556314567 /nfs/dbraw/zinc/31/45/67/556314567.db2.gz WPOSSEKCPJFUNX-UHFFFAOYSA-N 0 0 470.161 3.652 40 30 JHEBRN CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C=O)CC(C)C ZINC000028338292 556332015 /nfs/dbraw/zinc/33/20/15/556332015.db2.gz TZYWCYJVHRLUCT-YTFSRNRJSA-N 0 0 475.630 3.588 40 30 in-vitro JHEBRN C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1 ZINC000019681050 556359447 /nfs/dbraw/zinc/35/94/47/556359447.db2.gz OZVPSYUSJBLZSB-PTGBLXJZSA-N 0 0 457.577 3.807 40 30 JHEBRN Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2C(F)(F)F)cc1 ZINC000032505105 556439206 /nfs/dbraw/zinc/43/92/06/556439206.db2.gz GHBWYYSFONVPRL-SUCZBDQYSA-N 0 0 468.522 3.858 40 30 JHEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2C(F)(F)F)cc1 ZINC000032505030 556439231 /nfs/dbraw/zinc/43/92/31/556439231.db2.gz NXGCOTZWBCINPG-GAMBYUGMSA-N 0 0 484.521 3.558 40 30 JHEBRN COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 ZINC000032506436 556440007 /nfs/dbraw/zinc/44/00/07/556440007.db2.gz IHHXRBQJQIABHE-PLVXAOEYSA-N 0 0 484.521 3.558 40 30 JHEBRN COc1ccc(N2C(=NC(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl ZINC000032507701 556442233 /nfs/dbraw/zinc/44/22/33/556442233.db2.gz XADSKKNWLGXNBF-FYSZDROOSA-N 0 0 464.996 3.501 40 30 JHEBRN CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1 ZINC000032508176 556442831 /nfs/dbraw/zinc/44/28/31/556442831.db2.gz GDMYZXLADIBHOK-AUQDLDFXSA-N 0 0 458.605 3.913 40 30 JHEBRN COC[C@H]1CCCN1C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](C)[C@@H]2[C@H]1O ZINC000067898903 560049616 /nfs/dbraw/zinc/04/96/16/560049616.db2.gz UVPNICDCFFGMHS-AYLLWXMXSA-N 0 0 495.664 3.753 40 30 biogenic,in-vitro JHEBRN C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@@H](C)NC(=O)c1ccccc1F ZINC000033629654 569629244 /nfs/dbraw/zinc/62/92/44/569629244.db2.gz ZPZQOUGUJBDTJQ-OAHLLOKOSA-N 0 0 469.542 3.834 40 30 JHEBRN C[C@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C ZINC000033660849 569630087 /nfs/dbraw/zinc/63/00/87/569630087.db2.gz SHEDRTHEAUCTKS-ZDUSSCGKSA-N 0 0 498.609 3.988 40 30 JHEBRN C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 ZINC000034837225 569666375 /nfs/dbraw/zinc/66/63/75/569666375.db2.gz HWBBJBHNUNXGHM-MRXNPFEDSA-N 0 0 451.552 3.695 40 30 JHEBRN Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@]2(C#N)C(=N)NC(ON=C3CCCCC3)(ON=C3CCCCC3)[C@@]21C#N ZINC000097960659 569747935 /nfs/dbraw/zinc/74/79/35/569747935.db2.gz HSBYADFOPVWUBC-UODIDJSMSA-N 0 0 499.575 3.916 40 30 JHEBRN CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(C(=O)OC)cc3)S2)cc1 ZINC000100184497 569754992 /nfs/dbraw/zinc/75/49/92/569754992.db2.gz KGVCOLBTJYGJPA-VWOFGYOZSA-N 0 0 455.536 3.852 40 30 JHEBRN COC(=O)C1=C(C)N(c2ccc(C)cc2)C(=Cc2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)C1=O ZINC000100275015 569756607 /nfs/dbraw/zinc/75/66/07/569756607.db2.gz XUXQVOBJWOPEQC-AUAXKSBWSA-N 0 0 490.556 3.546 40 30 JHEBRN COc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc(I)c1O ZINC000100324887 569757430 /nfs/dbraw/zinc/75/74/30/569757430.db2.gz YKXXMNDNXGWIJD-SRZZPIQSSA-N 0 0 463.275 3.554 40 30 JHEBRN C=C1[C@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]2(O)[C@H](/C=C/C[C@@H](C)CCC[C@@H]2CCC(=O)O2)[C@@H]1O ZINC000036372344 569773597 /nfs/dbraw/zinc/77/35/97/569773597.db2.gz VJQJWFGRYRQFRH-PYSRPCEMSA-N 0 0 481.633 3.716 40 30 JHEBRN C[C@@H]1CN(c2oc(-c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc2C#N)C[C@H](C)O1 ZINC000036627999 569778874 /nfs/dbraw/zinc/77/88/74/569778874.db2.gz JFXQRWDMKCRPSE-HDICACEKSA-N 0 0 478.574 3.574 40 30 JHEBRN CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCCc3ccc(OC)c(OC)c3)o2)cc1 ZINC000036627632 569778951 /nfs/dbraw/zinc/77/89/51/569778951.db2.gz YJNRDNOZKLPHSS-UHFFFAOYSA-N 0 0 484.578 3.916 40 30 JHEBRN COc1cccc(C(=O)N2CCN(c3oc(/C=C/c4cccc([N+](=O)[O-])c4)nc3C#N)CC2)c1 ZINC000036629084 569779271 /nfs/dbraw/zinc/77/92/71/569779271.db2.gz TVKMBCLEMZFPRZ-CMDGGOBGSA-N 0 0 459.462 3.596 40 30 JHEBRN COc1ccccc1C(=O)N1CCN(c2oc(/C=C/c3cccc([N+](=O)[O-])c3)nc2C#N)CC1 ZINC000036629073 569779272 /nfs/dbraw/zinc/77/92/72/569779272.db2.gz DHOHBYPWBYLSSU-MDZDMXLPSA-N 0 0 459.462 3.596 40 30 JHEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)ccc2C)cc1 ZINC000101303239 569790758 /nfs/dbraw/zinc/79/07/58/569790758.db2.gz NTJBPWACUZEZDW-SJYAKKJOSA-N 0 0 464.996 3.501 40 30 JHEBRN CCOc1ccc(N2C(=NC(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101309087 569791123 /nfs/dbraw/zinc/79/11/23/569791123.db2.gz AIGZJTPIXNCJMU-FZVFMAQTSA-N 0 0 464.996 3.583 40 30 JHEBRN CCCCOc1cccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101310427 569791511 /nfs/dbraw/zinc/79/15/11/569791511.db2.gz VQNIFMCYTBOZFO-DGACYOFESA-N 0 0 474.604 3.546 40 30 JHEBRN CCc1cccc(CC)c1N1C(=NC(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000101317104 569792967 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ZINC000408751128 570034296 /nfs/dbraw/zinc/03/42/96/570034296.db2.gz WWEOTNLXWXJGNC-FMQZQXMHSA-N 0 0 477.056 3.812 40 30 JHEBRN CS(=O)(=O)N(CC(=O)Nc1ccc(C2(C#N)CC2)cc1)Cc1ccc(Cl)c(Cl)c1 ZINC000226063434 570035275 /nfs/dbraw/zinc/03/52/75/570035275.db2.gz FSOTVYFUQXXTLZ-UHFFFAOYSA-N 0 0 452.363 3.949 40 30 JHEBRN CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(I)c1OCC ZINC000408764216 570037595 /nfs/dbraw/zinc/03/75/95/570037595.db2.gz QSNHSEYWKSRRDI-UDWIEESQSA-N 0 0 488.347 3.709 40 30 JHEBRN C#CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@H](c1cccs1)C(C(=O)OCC)=C(C)N=2 ZINC000408769832 570038714 /nfs/dbraw/zinc/03/87/14/570038714.db2.gz PKPKLWRMIFREMN-CNSVBDKNSA-N 0 0 499.013 3.525 40 30 JHEBRN CCOc1ccc(Cl)cc1/C=N/NS(=O)(=O)c1ccc(I)cc1 ZINC000408814780 570050119 /nfs/dbraw/zinc/05/01/19/570050119.db2.gz GLEWYRPAKSWPMM-VCHYOVAHSA-N 0 0 464.712 3.656 40 30 JHEBRN C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)ccc1OC ZINC000408828446 570052569 /nfs/dbraw/zinc/05/25/69/570052569.db2.gz DZVYEFAVQOOQGA-OWXSRONMSA-N 0 0 488.609 3.844 40 30 JHEBRN COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(OCC(N)=O)c(Br)c2)S1 ZINC000408872074 570059904 /nfs/dbraw/zinc/05/99/04/570059904.db2.gz KBBWQKRPKMOMPO-MFOYZWKCSA-N 0 0 476.352 3.522 40 30 JHEBRN C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccccc3)c(OCC)c2)C(=O)NC1=S ZINC000408901507 570068860 /nfs/dbraw/zinc/06/88/60/570068860.db2.gz GGNFGOUNBMJDCG-GZTJUZNOSA-N 0 0 499.976 3.569 40 30 JHEBRN CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(I)c1O ZINC000408931740 570080234 /nfs/dbraw/zinc/08/02/34/570080234.db2.gz POXMSAFEVMVBOW-FYJGNVAPSA-N 0 0 452.292 3.983 40 30 JHEBRN COCCN1C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)S/C1=N\c1ccc(OC)cc1 ZINC000408932942 570080678 /nfs/dbraw/zinc/08/06/78/570080678.db2.gz FWFCMJBHDHXHDN-YKQZMZHDSA-N 0 0 458.536 3.971 40 30 JHEBRN CCOC(=O)COc1ccccc1/C=C1\S/C(=N\c2ccc(OC)cc2)N(CCOC)C1=O ZINC000408933692 570080734 /nfs/dbraw/zinc/08/07/34/570080734.db2.gz KDEQDGMHAQCUQN-PSYZWBJOSA-N 0 0 470.547 3.888 40 30 JHEBRN CN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)SC1=Nc1ccc(F)cc1 ZINC000408960948 570085871 /nfs/dbraw/zinc/08/58/71/570085871.db2.gz KAXGWGUXPGYDPH-NDMCFCFYSA-N 0 0 478.549 3.873 40 30 JHEBRN C[C@H]1CCCCN1c1cc(N2CCCC[C@@H]2C)c([N+](=O)[O-])cc1/C=N/N=C1NC(=O)CS1 ZINC000408975184 570089581 /nfs/dbraw/zinc/08/95/81/570089581.db2.gz IZKYWJBZTBNCNC-BTWVVVFHSA-N 0 0 458.588 3.905 40 30 JHEBRN CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(OC)ccc2OC)C1=O ZINC000409004983 570097576 /nfs/dbraw/zinc/09/75/76/570097576.db2.gz CQELZEZLPVUGIW-UYRXBGFRSA-N 0 0 453.516 3.874 40 30 JHEBRN CCN1C(=O)/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)S/C1=N\c1ccc(OC)cc1 ZINC000409018981 570102300 /nfs/dbraw/zinc/10/23/00/570102300.db2.gz ZTEQSASGEIIMMC-CENQWQLUSA-N 0 0 481.574 3.557 40 30 JHEBRN C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)ccc1OC ZINC000409030189 570105754 /nfs/dbraw/zinc/10/57/54/570105754.db2.gz CRYHLKWTVIVKHK-FOOJEKODSA-N 0 0 474.582 3.535 40 30 JHEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2cc(OC)c(O)c(OC)c2)C1=O ZINC000409052292 570110347 /nfs/dbraw/zinc/11/03/47/570110347.db2.gz JFRDJTLKZAFXNY-BOPFTXTBSA-N 0 0 489.933 3.924 40 30 JHEBRN C#CCOc1ccc(Cl)cc1/C=C1/C(=O)N(c2ccc(OC)cc2)C(=S)N1CC(=O)OC ZINC000409054520 570111175 /nfs/dbraw/zinc/11/11/75/570111175.db2.gz BBOJUNSZGRLQEN-UYRXBGFRSA-N 0 0 470.934 3.508 40 30 JHEBRN C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000409067901 570117133 /nfs/dbraw/zinc/11/71/33/570117133.db2.gz RIOAJBSKQYLHME-UHFFFAOYSA-N 0 0 474.531 3.619 40 30 JHEBRN C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OC)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000409076962 570120368 /nfs/dbraw/zinc/12/03/68/570120368.db2.gz CSLVEKUQASGIEL-UHFFFAOYSA-N 0 0 472.406 3.762 40 30 JHEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc3c(cc2Br)OCO3)S1 ZINC000409083272 570122186 /nfs/dbraw/zinc/12/21/86/570122186.db2.gz NXQFCNYZKNOLPZ-AUWJEWJLSA-N 0 0 468.325 3.526 40 30 JHEBRN C=CCOc1c(Cl)cc(/C=C2\SC(NC(=O)CC)=C(C(=O)OCC)C2=O)cc1OC ZINC000409086514 570123253 /nfs/dbraw/zinc/12/32/53/570123253.db2.gz ZWSQVEQHAKDGLE-PTNGSMBKSA-N 0 0 451.928 3.871 40 30 JHEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(Br)c(OC)cc2OC)S1 ZINC000409091841 570125042 /nfs/dbraw/zinc/12/50/42/570125042.db2.gz SKINMAMNHVKARC-DHDCSXOGSA-N 0 0 484.368 3.814 40 30 JHEBRN CCOc1cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc(Br)c1OCC ZINC000409142329 570145229 /nfs/dbraw/zinc/14/52/29/570145229.db2.gz KUEPZJMFENXNGG-INIZCTEOSA-N 0 0 466.328 3.711 40 30 JHEBRN C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccccc3C#N)c(I)c2)C1=O ZINC000409148230 570148025 /nfs/dbraw/zinc/14/80/25/570148025.db2.gz XXCVWCHOJFLEAS-WOJGMQOQSA-N 0 0 485.281 3.821 40 30 JHEBRN COc1ccc(-n2c(C)cc(C=NNc3nc(Nc4ccccc4)nc(N4CCOCC4)n3)c2C)cc1 ZINC000409214855 570171844 /nfs/dbraw/zinc/17/18/44/570171844.db2.gz VAZLSIHSKDDPOT-VEILYXNESA-N 0 0 498.591 3.736 40 30 JHEBRN C#CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OCC ZINC000408550979 570195119 /nfs/dbraw/zinc/19/51/19/570195119.db2.gz LDVTWBDAEMPCIB-WOJGMQOQSA-N 0 0 493.379 3.519 40 30 JHEBRN COC(=O)COc1cccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)c1 ZINC000409297018 570195712 /nfs/dbraw/zinc/19/57/12/570195712.db2.gz JXGSSRCHHKTZNW-UHFFFAOYSA-N 0 0 472.339 3.891 40 30 JHEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000409299699 570196258 /nfs/dbraw/zinc/19/62/58/570196258.db2.gz RTALIMFHJSWQTQ-UHFFFAOYSA-N 0 0 461.272 3.529 40 30 JHEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000409315361 570200151 /nfs/dbraw/zinc/20/01/51/570200151.db2.gz VDOMJMUGFNCUHK-UHFFFAOYSA-N 0 0 475.299 3.919 40 30 JHEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC#N ZINC000409318642 570200643 /nfs/dbraw/zinc/20/06/43/570200643.db2.gz ZEJJZABPWIHRIA-UHFFFAOYSA-N 0 0 468.355 3.962 40 30 JHEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@@H](C)C(=O)OC ZINC000409324719 570201817 /nfs/dbraw/zinc/20/18/17/570201817.db2.gz VDUFNBZFOJLDIG-AWEZNQCLSA-N 0 0 472.339 3.934 40 30 JHEBRN C=CCn1c2nnc(SCC(=O)Nc3ccc(C(=O)OCCCC)cc3)n2c2ccccc2c1=O ZINC000003333238 194286666 /nfs/dbraw/zinc/28/66/66/194286666.db2.gz BDZSCVROWZATOW-UHFFFAOYSA-N 0 0 491.573 3.918 40 30 JHEBRN N#Cc1cccc(NC(=S)N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4cccc(C(F)(F)F)c4)CO[C@H]23)c1 ZINC000003841728 194363547 /nfs/dbraw/zinc/36/35/47/194363547.db2.gz SRZGCNJQIGPQNA-WJFTUGDTSA-N 0 0 492.479 3.647 40 30 biogenic,in-vitro JHEBRN CCCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000004214175 194384786 /nfs/dbraw/zinc/38/47/86/194384786.db2.gz DGYSDXLCLKPUBR-SLPNHVECSA-N 0 0 486.605 3.870 40 30 in-man JHEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1cccc(O)c1 ZINC000004767619 194398301 /nfs/dbraw/zinc/39/83/01/194398301.db2.gz AXLIZRBSZDCPCF-OAEOJWKDSA-N 0 0 491.540 3.627 40 30 JHEBRN COC(=O)COc1c(Cl)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OC ZINC000059105914 195388987 /nfs/dbraw/zinc/38/89/87/195388987.db2.gz OXOMDBRMMPWIGM-CXUHLZMHSA-N 0 0 450.875 3.931 40 30 JHEBRN CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccncc2)[C@@](C#N)(C(N)=O)[C@H]2C=Cc3cc(Br)ccc3N21 ZINC000033821870 518592581 /nfs/dbraw/zinc/59/25/81/518592581.db2.gz QZKMTHADUPLENL-FDGPYGQJSA-N 0 0 479.378 3.822 40 30 JHEBRN C=CC(C)(C)c1[nH]cnc1C=C1NC(=O)[C@@H]2C[C@]3(C(C)(C)C=C)c4ccccc4N[C@H]3N2C1=O ZINC000014687915 518682380 /nfs/dbraw/zinc/68/23/80/518682380.db2.gz YOEIOWQHMDDCDD-HEFFKJTESA-N 0 0 457.578 3.847 40 30 biogenic,in-vitro JHEBRN C=CCNC(=S)N1[C@@H]2CCCC[C@@H]2NC(=O)[C@@H]1CC(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000016756330 518950437 /nfs/dbraw/zinc/95/04/37/518950437.db2.gz YFTWRVRQHXXSJK-ZRBLBEILSA-N 0 0 478.618 3.980 40 30 JHEBRN CCOc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)ccc1OCC(=O)NC ZINC000016681483 520689039 /nfs/dbraw/zinc/68/90/39/520689039.db2.gz BTPHMUWMYFWXPJ-UHFFFAOYSA-N 0 0 452.551 3.643 40 30 JHEBRN CCOc1ccc(/C=N/NC(=N)C(=N)N/N=C\c2ccc(OCC)c(OCC)c2)cc1OCC ZINC000035973958 520852512 /nfs/dbraw/zinc/85/25/12/520852512.db2.gz JNNUSARCUWQIKN-XFPKHNAPSA-N 0 0 468.558 3.783 40 30 JHEBRN CC1CCC2(CC1)N=C(N1CC[NH+](C(c3ccccc3)c3ccccc3)CC1)NC([O-])=C2C#N ZINC000020636662 520967292 /nfs/dbraw/zinc/96/72/92/520967292.db2.gz IVBMNDKJNJGEJD-MKNZIIIOSA-N 0 0 455.606 3.968 40 30 JHEBRN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1coc2ccccc2c1=O ZINC000034688247 522238178 /nfs/dbraw/zinc/23/81/78/522238178.db2.gz VCPCJKKYEPENLL-ABTLNGFYSA-N 0 0 479.529 3.748 40 30 JHEBRN COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)COc4ccc(C)cc4)CC3)o2)cc1 ZINC000036628711 523406488 /nfs/dbraw/zinc/40/64/88/523406488.db2.gz ADNAIWHWVHQLSM-KPKJPENVSA-N 0 0 458.518 3.761 40 30 JHEBRN Cc1cccc(/C=N/N=C2\NC(=O)[C@@H](C(C)C)S2)c1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000009090314 524153167 /nfs/dbraw/zinc/15/31/67/524153167.db2.gz DCYANGSQGJEISV-NMONLQQWSA-N 0 0 465.984 3.994 40 30 JHEBRN COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl ZINC000032505183 524378252 /nfs/dbraw/zinc/37/82/52/524378252.db2.gz ZGSUCKJPRFKYNT-ZAKLOSRSSA-N 0 0 485.414 3.846 40 30 JHEBRN C[C@@H]1C[C@@]2(CC(C)(C)C1)NC(=O)N(CC(=O)OCC(=O)C=C1N(C)c3ccccc3C1(C)C)C2=O ZINC000009985555 525356894 /nfs/dbraw/zinc/35/68/94/525356894.db2.gz YCROLRZQWSWFBY-KMVGXJKGSA-N 0 0 481.593 3.547 40 30 JHEBRN Cc1ccc2cc(C#N)c(N3CCCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)nc2c1C ZINC000035291392 526224286 /nfs/dbraw/zinc/22/42/86/526224286.db2.gz ZEUOFOLESWBGHL-UHFFFAOYSA-N 0 0 465.535 3.533 40 30 JHEBRN O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 ZINC000032506384 526605613 /nfs/dbraw/zinc/60/56/13/526605613.db2.gz PAFNQQZPGWMIFR-SUCZBDQYSA-N 0 0 468.522 3.940 40 30 JHEBRN O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 ZINC000032507569 526605723 /nfs/dbraw/zinc/60/57/23/526605723.db2.gz MCKOTOJZAOWBNE-SUCZBDQYSA-N 0 0 484.521 3.819 40 30 JHEBRN CC1(C)CC(=NO)CC(C)(C)N1OC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O ZINC000001440461 553972714 /nfs/dbraw/zinc/97/27/14/553972714.db2.gz 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C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 ZINC000014133312 555701186 /nfs/dbraw/zinc/70/11/86/555701186.db2.gz JEIQQLYNQGEWBP-UHFFFAOYSA-N 0 0 452.536 3.869 40 30 JHEBRN C=CCN(c1ccc(C(=O)Nc2ccc(I)cc2C)cc1)S(C)(=O)=O ZINC000014155361 555713699 /nfs/dbraw/zinc/71/36/99/555713699.db2.gz JLTBKROOFXTBRJ-UHFFFAOYSA-N 0 0 470.332 3.804 40 30 JHEBRN C=CCn1c(CCc2ccccc2)nnc1SCC(=O)NCCc1ccc(OC)c(OC)c1 ZINC000020259006 555744684 /nfs/dbraw/zinc/74/46/84/555744684.db2.gz IPNOGHCPYJKYSZ-UHFFFAOYSA-N 0 0 466.607 3.718 40 30 JHEBRN C#CCOc1ccc([N+](=O)[O-])cc1/C=N/N1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000014407934 555808919 /nfs/dbraw/zinc/80/89/19/555808919.db2.gz KDMMCYDTYCACFQ-GKDARSLGSA-N 0 0 477.476 3.833 40 30 JHEBRN N#Cc1cccc(NC(=O)N2Cc3nc[nH]c3C[C@H]2c2nc(-c3cccc([N+](=O)[O-])c3)no2)c1 ZINC000015676038 555936048 /nfs/dbraw/zinc/93/60/48/555936048.db2.gz SHWQQDJKEREXHN-IBGZPJMESA-N 0 0 456.422 3.571 40 30 biogenic,in-vitro JHEBRN Cc1ccc(NS(=O)(=O)c2ccc(N=NCc3cccc(O)c3O)c([N+](=O)[O-])c2)c(C)c1 ZINC000012564576 556060618 /nfs/dbraw/zinc/06/06/18/556060618.db2.gz GBOLQUSJEWUOBC-WSDLNYQXSA-N 0 0 456.480 3.870 40 30 JHEBRN CCc1ccc(/C=N/NC(=S)N=P(N2CCOCC2)(N2CCOCC2)C(C)(C)C)cc1 ZINC000012589548 556085927 /nfs/dbraw/zinc/08/59/27/556085927.db2.gz FCEGCSXJPUZSLX-PTGBLXJZSA-N 0 0 465.604 3.952 40 30 JHEBRN Cc1cccc(C)c1-n1c(=O)/c(=C\c2ccc(Cl)cc2Cl)s/c1=C(/C#N)C(=O)N1CCCC1 ZINC000016044708 556125082 /nfs/dbraw/zinc/12/50/82/556125082.db2.gz AOIRGXILAJHEFE-ZQPQDDPISA-N 0 0 498.435 3.948 40 30 JHEBRN CCOc1ccc(S(=O)(=O)N/N=C/c2ccccc2OCc2ccc(C(=O)OC)cc2)cc1 ZINC000013072983 556272090 /nfs/dbraw/zinc/27/20/90/556272090.db2.gz PQCJAVQYCHXYSC-PCLIKHOPSA-N 0 0 468.531 3.763 40 30 JHEBRN O=C(Cc1ccccc1Cl)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 ZINC000032504002 556438283 /nfs/dbraw/zinc/43/82/83/556438283.db2.gz LOSQGGCIOYPDPB-DZNXQGIDSA-N 0 0 469.415 3.833 40 30 JHEBRN 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/nfs/dbraw/zinc/63/61/07/569636107.db2.gz UMCYMLNJGYUUBS-MJWYBRSISA-N 0 0 461.555 3.735 40 30 JHEBRN CCNC(=S)N/N=C/c1ccc(OCc2ccccc2F)c(I)c1 ZINC000035086193 569674568 /nfs/dbraw/zinc/67/45/68/569674568.db2.gz BNUDTRMUYRHVKS-UFFVCSGVSA-N 0 0 457.312 3.827 40 30 JHEBRN C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)C1CCCC1 ZINC000082230496 569708276 /nfs/dbraw/zinc/70/82/76/569708276.db2.gz RXDVZAPLJRNAQU-DVQSYWKPSA-N 0 0 458.595 3.523 40 30 in-vitro JHEBRN COCCN1C(=O)/C(=C\c2cc(OC)c(OC)cc2OC)S/C1=N\c1ccc(OC)cc1 ZINC000097960115 569747972 /nfs/dbraw/zinc/74/79/72/569747972.db2.gz VPPZONVZRFJSKX-GRUKXCDCSA-N 0 0 458.536 3.971 40 30 JHEBRN C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1ccc(Cl)s1 ZINC000100973297 569778294 /nfs/dbraw/zinc/77/82/94/569778294.db2.gz IIVUXNSPYAGWKQ-JJTBQNNYSA-N 0 0 484.024 3.913 40 30 JHEBRN CN1C(=O)/C(=C\c2ccc(N3CCOCC3)c(F)c2)S/C1=N\c1ccc(N2CCOCC2)cc1 ZINC000100996118 569778847 /nfs/dbraw/zinc/77/88/47/569778847.db2.gz XFVKCGYBCPCYNM-ACWMPWAISA-N 0 0 482.581 3.733 40 30 JHEBRN COc1cccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)COc4ccccc4F)CC3)o2)c1 ZINC000036629306 569779372 /nfs/dbraw/zinc/77/93/72/569779372.db2.gz GZLKHFMWQJRAQM-MDZDMXLPSA-N 0 0 462.481 3.592 40 30 JHEBRN C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(Cl)cc1 ZINC000101164018 569785261 /nfs/dbraw/zinc/78/52/61/569785261.db2.gz VJRYBFSQDVRYNQ-UHFFFAOYSA-N 0 0 459.934 3.917 40 30 JHEBRN CCN(CC)c1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101301395 569790348 /nfs/dbraw/zinc/79/03/48/569790348.db2.gz YWDSHRYHEKFNSY-WGAFTOFOSA-N 0 0 471.648 3.767 40 30 JHEBRN CCN(CC)c1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101301409 569790353 /nfs/dbraw/zinc/79/03/53/569790353.db2.gz YWDSHRYHEKFNSY-ORQAUUSJSA-N 0 0 471.648 3.767 40 30 JHEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C(C)C)cc2)cc1 ZINC000101302168 569790533 /nfs/dbraw/zinc/79/05/33/569790533.db2.gz CLRUKSZMUYDCLJ-QPBJCBRQSA-N 0 0 458.605 3.663 40 30 JHEBRN COc1ccc(Cl)cc1N1/C(=N\C(=O)CCC2CCCC2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000101307352 569791076 /nfs/dbraw/zinc/79/10/76/569791076.db2.gz BDEWBGHUIKSODB-NZEUXEMISA-N 0 0 457.017 3.920 40 30 JHEBRN CCCCOc1cccc(N2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101310336 569791433 /nfs/dbraw/zinc/79/14/33/569791433.db2.gz JORZPLMWCMCUDR-DGACYOFESA-N 0 0 458.605 3.710 40 30 JHEBRN O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC1 ZINC000101311745 569791724 /nfs/dbraw/zinc/79/17/24/569791724.db2.gz FGFJQBSRVKZQBH-VMOXZIDWSA-N 0 0 472.432 3.736 40 30 JHEBRN Cc1ccc(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1F ZINC000101314676 569792510 /nfs/dbraw/zinc/79/25/10/569792510.db2.gz MYHJDVYWRSVJKO-QVYPKILJSA-N 0 0 452.960 3.632 40 30 JHEBRN COc1ccc(N2C(=NC(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl ZINC000101316311 569792739 /nfs/dbraw/zinc/79/27/39/569792739.db2.gz VWHZJEJBOKKTSP-UECIEQQWSA-N 0 0 485.414 3.846 40 30 JHEBRN Cc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C ZINC000101318145 569793138 /nfs/dbraw/zinc/79/31/38/569793138.db2.gz KIHFAHAYNDLOSQ-YMYHBSLRSA-N 0 0 464.996 3.637 40 30 JHEBRN CCN(CC)c1ccc(N2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1 ZINC000101319116 569793278 /nfs/dbraw/zinc/79/32/78/569793278.db2.gz BEUXWEDQICGQBP-WGAFTOFOSA-N 0 0 471.648 3.685 40 30 JHEBRN CCN(CC)c1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 ZINC000101319114 569793355 /nfs/dbraw/zinc/79/33/55/569793355.db2.gz XQCIHKIDXMLYQT-DGACYOFESA-N 0 0 457.621 3.756 40 30 JHEBRN CN(C)S(=O)(=O)c1ccc(C(=O)/N=C2\c3ccccc3CN2c2ccc(F)c(F)c2)cc1 ZINC000102938473 569829481 /nfs/dbraw/zinc/82/94/81/569829481.db2.gz URFAPVIEWFDYDB-XTCLZLMSSA-N 0 0 455.486 3.822 40 30 JHEBRN O=c1c(C=NN=c2[nH]c3ccccc3s2)c(Sc2nnnn2-c2ccccc2)nc2ccccn21 ZINC000102944088 569829708 /nfs/dbraw/zinc/82/97/08/569829708.db2.gz SOXMGAMEGWCWKE-OYKKKHCWSA-N 0 0 497.569 3.877 40 30 JHEBRN 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C=CCN1C(=S)N(c2ccc(OCC)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(C(=O)OCC)cc1 ZINC000020176508 555682315 /nfs/dbraw/zinc/68/23/15/555682315.db2.gz BVKYCHLFWWLIGF-OAQYLSRUSA-N 0 0 481.574 3.779 40 30 JHEBRN COc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccccc2)cc1OC ZINC000020234189 555725867 /nfs/dbraw/zinc/72/58/67/555725867.db2.gz YWBBIDZRCRDKJO-UHFFFAOYSA-N 0 0 465.531 3.604 40 30 JHEBRN O=C1CCCC2=C1[C@H](c1cccc(Oc3ccccc3)c1)c1c(=O)[nH]c(N3CCOCC3)nc1N2 ZINC000019820046 556388814 /nfs/dbraw/zinc/38/88/14/556388814.db2.gz ITXWWRBKTIUGOH-QFIPXVFZSA-N 0 0 470.529 3.963 40 30 JHEBRN C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(C)=O)[C@@H]3[C@H]1OC(C)=O)C2(C)C ZINC000031166191 556393726 /nfs/dbraw/zinc/39/37/26/556393726.db2.gz WFMPZQDIRPRCNA-PNWNLVJFSA-N 0 0 460.567 3.945 40 30 biogenic,in-vitro JHEBRN O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl ZINC000032503876 556438038 /nfs/dbraw/zinc/43/80/38/556438038.db2.gz LHJROTQCNYRLTC-YGEWYJIPSA-N 0 0 455.388 3.838 40 30 JHEBRN COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F ZINC000032505124 556439205 /nfs/dbraw/zinc/43/92/05/556439205.db2.gz XQCFIOULPOTITP-SBFKBJCNSA-N 0 0 484.521 3.558 40 30 JHEBRN O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F ZINC000032505022 556439241 /nfs/dbraw/zinc/43/92/41/556439241.db2.gz LRYZGVLENYHXBZ-MAVJWVOHSA-N 0 0 454.495 3.550 40 30 JHEBRN O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl ZINC000032505139 556439467 /nfs/dbraw/zinc/43/94/67/556439467.db2.gz VJIPVEWCOHVQEK-JFOZHCFESA-N 0 0 455.388 3.838 40 30 JHEBRN Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(C(F)(F)F)c2)c1 ZINC000032506405 556439789 /nfs/dbraw/zinc/43/97/89/556439789.db2.gz UQQWZYSMGWDJAG-XFPTVMCVSA-N 0 0 468.522 3.858 40 30 JHEBRN Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)c(F)c2)c1 ZINC000032507486 556441520 /nfs/dbraw/zinc/44/15/20/556441520.db2.gz SGUJTFPLRXFDMJ-PKBLUPHSSA-N 0 0 452.960 3.632 40 30 JHEBRN O=C(Cc1ccccc1Cl)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl ZINC000032634122 556455275 /nfs/dbraw/zinc/45/52/75/556455275.db2.gz KJPWSYCHWRWARQ-XWGOGYMWSA-N 0 0 455.388 3.838 40 30 JHEBRN O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F ZINC000032634647 556455892 /nfs/dbraw/zinc/45/58/92/556455892.db2.gz GUSUGGUXLGEKGV-XFPTVMCVSA-N 0 0 468.522 3.940 40 30 JHEBRN CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(C)cc(Br)cc1C ZINC000032635263 556456818 /nfs/dbraw/zinc/45/68/18/556456818.db2.gz JBMGCSXVHQAATD-RIARFLLQSA-N 0 0 459.431 3.713 40 30 JHEBRN O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl ZINC000032639236 556457929 /nfs/dbraw/zinc/45/79/29/556457929.db2.gz YGWRTQYCTHSODQ-FBILQTODSA-N 0 0 471.387 3.674 40 30 JHEBRN COC(=O)C[C@H]1OC(C)(C)[C@H]2CC(=O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@@]534)[C@@]12C ZINC000085340845 560076182 /nfs/dbraw/zinc/07/61/82/560076182.db2.gz PIMHETLTQXNYHC-QNMXZWHKSA-N 0 0 486.561 3.774 40 30 biogenic,in-vitro JHEBRN COc1ccccc1/C=N/N(CCOC(=O)c1ccc(Cl)cc1)C1=NS(=O)(=O)c2ccccc21 ZINC000059488046 569605394 /nfs/dbraw/zinc/60/53/94/569605394.db2.gz HLVSZUUSUYJIEP-WGOQTCKBSA-N 0 0 497.960 3.991 40 30 JHEBRN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 ZINC000033730434 569632361 /nfs/dbraw/zinc/63/23/61/569632361.db2.gz KAKMTIOVHXAGED-KRWDZBQOSA-N 0 0 495.605 3.632 40 30 JHEBRN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 ZINC000033795052 569635315 /nfs/dbraw/zinc/63/53/15/569635315.db2.gz XZUYUAYPLYVRPR-MRXNPFEDSA-N 0 0 481.578 3.703 40 30 JHEBRN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000033834194 569635847 /nfs/dbraw/zinc/63/58/47/569635847.db2.gz GVXNVYPYHZWHLG-MJWYBRSISA-N 0 0 488.562 3.504 40 30 JHEBRN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000033834302 569635934 /nfs/dbraw/zinc/63/59/34/569635934.db2.gz QELDAYDXUHGIPF-XTDINYQCSA-N 0 0 476.913 3.814 40 30 JHEBRN CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC2CCCCCC2)C1 ZINC000035190961 569678029 /nfs/dbraw/zinc/67/80/29/569678029.db2.gz QBLQWXRGJZANNC-GOSISDBHSA-N 0 0 493.630 3.986 40 30 JHEBRN CCOc1cc(/C=N\O)cc(I)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000100250389 569756299 /nfs/dbraw/zinc/75/62/99/569756299.db2.gz CKUSWGXAQWROAZ-ZDLGFXPLSA-N 0 0 461.277 3.574 40 30 JHEBRN C=CCN1C(=O)/C(=C/c2ccc(O)cc2O)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 ZINC000100973847 569778286 /nfs/dbraw/zinc/77/82/86/569778286.db2.gz JCGOYXSATUDJMW-PZDISWOBSA-N 0 0 450.925 3.598 40 30 JHEBRN O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl ZINC000101299135 569790229 /nfs/dbraw/zinc/79/02/29/569790229.db2.gz HVPDPFHXTUNCRW-FBILQTODSA-N 0 0 471.387 3.674 40 30 JHEBRN COc1cc(OC)c(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl ZINC000101310183 569791409 /nfs/dbraw/zinc/79/14/09/569791409.db2.gz GJCQYROKIPTRHM-AFNQKOGSSA-N 0 0 495.022 3.591 40 30 JHEBRN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC1 ZINC000101311753 569791682 /nfs/dbraw/zinc/79/16/82/569791682.db2.gz FGFJQBSRVKZQBH-KJGGWEKISA-N 0 0 472.432 3.736 40 30 JHEBRN Cc1cc(Br)cc(C)c1N1C(=NC(=O)Cc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101313101 569791916 /nfs/dbraw/zinc/79/19/16/569791916.db2.gz SCHHRGAJPZTFIY-SKKDUOPHSA-N 0 0 493.448 3.910 40 30 JHEBRN COc1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl ZINC000101316295 569792669 /nfs/dbraw/zinc/79/26/69/569792669.db2.gz UAMDNQYKDJBVKN-OAVRJRIGSA-N 0 0 457.017 3.920 40 30 JHEBRN COc1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl ZINC000101316339 569792763 /nfs/dbraw/zinc/79/27/63/569792763.db2.gz OOKHDCKTJHPMDU-PPFPCCQSSA-N 0 0 464.996 3.583 40 30 JHEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2C(C)C)cc1OC ZINC000101316724 569792828 /nfs/dbraw/zinc/79/28/28/569792828.db2.gz HKLWLSITXOKMHF-UMOGQOQMSA-N 0 0 488.631 3.671 40 30 JHEBRN CCCC[C@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1 ZINC000044682040 569838810 /nfs/dbraw/zinc/83/88/10/569838810.db2.gz RNPDUXVFGTULLP-XPWALMASSA-N 0 0 475.630 3.732 40 30 JHEBRN COc1ccc(N2C(=O)C(=NNc3ccccc3)C(=O)N(c3ccccc3OC)C2=S)cc1 ZINC000104136176 569841849 /nfs/dbraw/zinc/84/18/49/569841849.db2.gz IFHQHTQPZAIMQH-QLYXXIJNSA-N 0 0 460.515 3.837 40 30 JHEBRN C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1 ZINC000108011617 569858301 /nfs/dbraw/zinc/85/83/01/569858301.db2.gz UVXQNJCBINGXHN-UHFFFAOYSA-N 0 0 485.997 3.829 40 30 JHEBRN C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(OCC)cc1 ZINC000108241260 569859209 /nfs/dbraw/zinc/85/92/09/569859209.db2.gz MWUXAHGNKXHEAP-UHFFFAOYSA-N 0 0 495.605 3.575 40 30 JHEBRN C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)C1CCCC1 ZINC000118915713 569863036 /nfs/dbraw/zinc/86/30/36/569863036.db2.gz RXDVZAPLJRNAQU-AWBSVRSOSA-N 0 0 458.595 3.523 40 30 in-vitro JHEBRN COc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1 ZINC000218125954 569882848 /nfs/dbraw/zinc/88/28/48/569882848.db2.gz IBPSWPNOIPLOEP-WOIUINJBSA-N 0 0 465.955 3.751 40 30 JHEBRN CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C4(C#N)CC4)cc3)CC2)cc1 ZINC000222576686 569886143 /nfs/dbraw/zinc/88/61/43/569886143.db2.gz LDFCRBHCIYCUHK-UHFFFAOYSA-N 0 0 453.564 3.680 40 30 JHEBRN Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)Nc1ccc(C2(C#N)CC2)cc1 ZINC000222783918 569890975 /nfs/dbraw/zinc/89/09/75/569890975.db2.gz NBDXFLABXGMIPR-UHFFFAOYSA-N 0 0 453.564 3.742 40 30 JHEBRN C=CCSc1nnc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)s1 ZINC000223096436 569899312 /nfs/dbraw/zinc/89/93/12/569899312.db2.gz IWVIMUNCLITICH-UHFFFAOYSA-N 0 0 460.606 3.959 40 30 JHEBRN C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(F)ccc1C ZINC000408597021 569967149 /nfs/dbraw/zinc/96/71/49/569967149.db2.gz YRMUBTIOQPLHAV-UHFFFAOYSA-N 0 0 483.569 3.624 40 30 JHEBRN C=CCSc1nnc(NC(=O)[C@@H](CC)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)s1 ZINC000224998163 569968222 /nfs/dbraw/zinc/96/82/22/569968222.db2.gz XVSZRQVRIUUZAV-CYBMUJFWSA-N 0 0 477.033 3.662 40 30 JHEBRN C=CCN(c1ccc(C(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1)S(C)(=O)=O ZINC000408621831 569978524 /nfs/dbraw/zinc/97/85/24/569978524.db2.gz PFFKTKBMRQAALV-UHFFFAOYSA-N 0 0 455.580 3.907 40 30 JHEBRN C=CCSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)s1 ZINC000225549345 570004841 /nfs/dbraw/zinc/00/48/41/570004841.db2.gz AIRZVTKFMQTZAU-CQSZACIVSA-N 0 0 473.045 3.650 40 30 JHEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000408702744 570022729 /nfs/dbraw/zinc/02/27/29/570022729.db2.gz QEAMPEKCFVCEPO-FQEVSTJZSA-N 0 0 469.450 3.896 40 30 JHEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000408702967 570022952 /nfs/dbraw/zinc/02/29/52/570022952.db2.gz WXTKEQJOAKWTHB-HXUWFJFHSA-N 0 0 469.450 3.896 40 30 JHEBRN C=CCOc1ccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1OC ZINC000408724749 570027935 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LMCHXSVUMSEWEJ-UFWORHAWSA-N 0 0 484.288 3.624 40 30 JHEBRN C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(OC)c2)C(=O)NC1=S ZINC000408903304 570069851 /nfs/dbraw/zinc/06/98/51/570069851.db2.gz QLTMFQBARMVNNB-CXUHLZMHSA-N 0 0 460.914 3.879 40 30 JHEBRN Cc1ccc(NC(=O)COc2cccc(CN=Nc3ncc(F)c(N4CCOCC4)n3)c2)cc1C ZINC000409008683 570098718 /nfs/dbraw/zinc/09/87/18/570098718.db2.gz ZWSYLGXMQIAKGJ-CCVNUDIWSA-N 0 0 478.528 3.533 40 30 JHEBRN Cc1ccc(S(=O)(=O)N/N=C/c2cccc(OCC(=O)Nc3ccc(C)c(C)c3)c2)cc1 ZINC000409013455 570100309 /nfs/dbraw/zinc/10/03/09/570100309.db2.gz NJCWEOUYMOSNTE-MFKUBSTISA-N 0 0 451.548 3.942 40 30 JHEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(OC)cc2OC)C1=O ZINC000409051586 570110099 /nfs/dbraw/zinc/11/00/99/570110099.db2.gz FCUJKKMNYUVFGN-UNOMPAQXSA-N 0 0 453.516 3.874 40 30 JHEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(O)c(OC)c2)C1=O ZINC000409055037 570111357 /nfs/dbraw/zinc/11/13/57/570111357.db2.gz XSLURLZPPVTZKK-BOPFTXTBSA-N 0 0 459.907 3.916 40 30 JHEBRN C#CCOc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1I ZINC000409081257 570121670 /nfs/dbraw/zinc/12/16/70/570121670.db2.gz PGVHFXFIFFHKHI-GZTJUZNOSA-N 0 0 476.245 3.535 40 30 JHEBRN COC(=O)COc1cc(Br)c(C=NNc2ccc(C(F)(F)F)cn2)cc1OC ZINC000409085606 570123072 /nfs/dbraw/zinc/12/30/72/570123072.db2.gz CATJZVXDULSQRJ-HCGXMYGOSA-N 0 0 462.222 3.869 40 30 JHEBRN C=CCOc1ccc(Br)cc1/C=C1\SC(NC(=O)CC)=C(C(=O)OCC)C1=O ZINC000409085960 570123222 /nfs/dbraw/zinc/12/32/22/570123222.db2.gz UBLYDSPJRMQUJS-PTNGSMBKSA-N 0 0 466.353 3.972 40 30 JHEBRN C#CCOc1ccc(Br)cc1/C=C1\SC(NC(=O)CCC)=C(C(=O)OCC)C1=O ZINC000409087077 570123532 /nfs/dbraw/zinc/12/35/32/570123532.db2.gz GDZDFZFVQWHWTD-VBKFSLOCSA-N 0 0 478.364 3.809 40 30 JHEBRN CCN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2)SC1=Nc1ccc(N2CCOCC2)cc1 ZINC000409105843 570130167 /nfs/dbraw/zinc/13/01/67/570130167.db2.gz LGPFSSWHSZTVER-VDJURDQESA-N 0 0 478.618 3.984 40 30 JHEBRN CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)o1 ZINC000409135553 570142095 /nfs/dbraw/zinc/14/20/95/570142095.db2.gz RCASPVBOGKXWGF-WQRHYEAKSA-N 0 0 479.967 3.845 40 30 JHEBRN C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccccc3)c(OCC)c2)C1=O ZINC000409140204 570144266 /nfs/dbraw/zinc/14/42/66/570144266.db2.gz GFFKYGQVXIYDGV-LDADJPATSA-N 0 0 455.898 3.835 40 30 JHEBRN C=CCOc1c(Br)cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OCC ZINC000409142254 570145049 /nfs/dbraw/zinc/14/50/49/570145049.db2.gz XFPPYVVWQWLXAF-KRWDZBQOSA-N 0 0 478.339 3.877 40 30 JHEBRN CCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 ZINC000409156677 570150717 /nfs/dbraw/zinc/15/07/17/570150717.db2.gz LQVVAZPHJWUJFE-JUMVDPBBSA-N 0 0 481.574 3.800 40 30 JHEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(=O)CC)[C@@H]2c1ccc(C(=O)OC)cc1 ZINC000261364406 570168572 /nfs/dbraw/zinc/16/85/72/570168572.db2.gz LHMKWSGKCSFQPP-QFIPXVFZSA-O 0 0 463.539 3.505 40 30 JHEBRN C#CCOc1ccc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1I ZINC000409221357 570174618 /nfs/dbraw/zinc/17/46/18/570174618.db2.gz PDWONTGQDFMENN-LDADJPATSA-N 0 0 472.282 3.705 40 30 JHEBRN C=CCOc1c(I)cc(/C=C2/NC(=O)N(CCC)C2=O)cc1OCC ZINC000409239295 570181129 /nfs/dbraw/zinc/18/11/29/570181129.db2.gz PFVWFWRIHVMYAC-GXDHUFHOSA-N 0 0 456.280 3.557 40 30 JHEBRN C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1OCC ZINC000409242075 570182390 /nfs/dbraw/zinc/18/23/90/570182390.db2.gz UJKCAFGBMOFINA-UDWIEESQSA-N 0 0 454.479 3.911 40 30 JHEBRN C#CCOc1c(Br)cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc1OCC ZINC000409243512 570182985 /nfs/dbraw/zinc/18/29/85/570182985.db2.gz RUUVJYBLCARIMK-FOWTUZBSSA-N 0 0 454.342 3.933 40 30 JHEBRN C#CCOc1cc(Br)c(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OC ZINC000409251783 570185881 /nfs/dbraw/zinc/18/58/81/570185881.db2.gz WEIZLTMKAWAWHC-VCHYOVAHSA-N 0 0 455.308 3.871 40 30 JHEBRN C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cccc1OC ZINC000408529437 570187274 /nfs/dbraw/zinc/18/72/74/570187274.db2.gz HUMVEZATJNZUBF-NDENLUEZSA-N 0 0 482.514 3.706 40 30 JHEBRN 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569668703 /nfs/dbraw/zinc/66/87/03/569668703.db2.gz GLTSCPPXYHVQDS-KEBDBYFISA-N 0 0 484.319 3.596 40 30 JHEBRN C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C ZINC000035058877 569674145 /nfs/dbraw/zinc/67/41/45/569674145.db2.gz JFHXQWCJBMHFSP-YJBOKZPZSA-N 0 0 462.019 3.835 40 30 JHEBRN C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 ZINC000035384524 569686756 /nfs/dbraw/zinc/68/67/56/569686756.db2.gz CUBSSODNILCGCL-KRWDZBQOSA-N 0 0 495.605 3.632 40 30 JHEBRN CC(=O)OC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@H](OC(C)=O)[C@H]2OC(C)=O ZINC000068601939 569691328 /nfs/dbraw/zinc/69/13/28/569691328.db2.gz KCSUIIYAATZNQV-CONSUNNSSA-N 0 0 474.550 3.618 40 30 JHEBRN C=C1C(=O)[C@@]23[C@@H]4OC(C)(C)O[C@@H]2C[C@@H]2C(C)(C)CC[C@@H](OC(C)=O)[C@@]2(C)[C@@H]3[C@@H](OC(C)=O)C[C@@H]14 ZINC000068602277 569691388 /nfs/dbraw/zinc/69/13/88/569691388.db2.gz WNHVKICGUWSRLG-UQVKRCOQSA-N 0 0 474.594 3.978 40 30 JHEBRN NNC(=CC(O)(C(F)(F)Cl)C(F)(F)Cl)CC(O)(C(F)(F)Cl)C(F)(F)Cl ZINC000073316380 569704389 /nfs/dbraw/zinc/70/43/89/569704389.db2.gz YAYYECXATLOVKC-UHFFFAOYSA-N 0 0 469.971 3.870 40 30 JHEBRN N=C(NN=Cc1ccnc2ccccc12)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000098081746 569750183 /nfs/dbraw/zinc/75/01/83/569750183.db2.gz BOLKLTVHHLWMQK-LLXCYVELSA-N 0 0 482.363 3.921 40 30 JHEBRN O=C(COc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)Nc1cccc([N+](=O)[O-])c1 ZINC000100248441 569756224 /nfs/dbraw/zinc/75/62/24/569756224.db2.gz PIRAVQHMUSOTAJ-WSDLNYQXSA-N 0 0 480.393 3.875 40 30 JHEBRN CCOc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)COc4ccccc4F)CC3)o2)cc1 ZINC000036629175 569779250 /nfs/dbraw/zinc/77/92/50/569779250.db2.gz YVHMIJUWBNWPAS-FMIVXFBMSA-N 0 0 476.508 3.982 40 30 JHEBRN COc1cccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)o2)c1 ZINC000036629310 569779351 /nfs/dbraw/zinc/77/93/51/569779351.db2.gz UMKRTFQCDGOGGO-BJMVGYQFSA-N 0 0 459.462 3.596 40 30 JHEBRN O=C(Cc1ccc(Cl)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl ZINC000101299187 569790212 /nfs/dbraw/zinc/79/02/12/569790212.db2.gz YEHNNBAPCYTEDD-XWGOGYMWSA-N 0 0 455.388 3.838 40 30 JHEBRN CCN(CC)c1ccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101301391 569790375 /nfs/dbraw/zinc/79/03/75/569790375.db2.gz XELPLLAYOKGQOU-UIJGKTELSA-N 0 0 475.611 3.516 40 30 JHEBRN O=C(Cc1ccc(Cl)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl ZINC000101303056 569790641 /nfs/dbraw/zinc/79/06/41/569790641.db2.gz CUOSSOBLVLQSQT-DZNXQGIDSA-N 0 0 469.415 3.833 40 30 JHEBRN O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl ZINC000101303759 569790737 /nfs/dbraw/zinc/79/07/37/569790737.db2.gz JEKVENQVWODFJR-GSXJYVHKSA-N 0 0 473.378 3.977 40 30 JHEBRN COc1ccc(Cl)cc1N1C(=NC(=O)Cc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101307373 569791047 /nfs/dbraw/zinc/79/10/47/569791047.db2.gz UDIYUMDIDDJJBE-VLWKVARASA-N 0 0 485.414 3.846 40 30 JHEBRN Cc1cccc(Oc2ccc(Cl)cc2N2C(=NC(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101308159 569791188 /nfs/dbraw/zinc/79/11/88/569791188.db2.gz NOTRTNWWMOPEEL-WKSLGPFXSA-N 0 0 475.979 3.956 40 30 JHEBRN Cc1cc(C)cc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101309354 569791248 /nfs/dbraw/zinc/79/12/48/569791248.db2.gz NCRLEOWECCYVOT-SJYAKKJOSA-N 0 0 464.996 3.637 40 30 JHEBRN COc1cc(OC)c(N2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl ZINC000101310140 569791383 /nfs/dbraw/zinc/79/13/83/569791383.db2.gz YYZAYUMDUOGEAX-FCKOFNPBSA-N 0 0 487.043 3.929 40 30 JHEBRN CCCCOc1cccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101310493 569791439 /nfs/dbraw/zinc/79/14/39/569791439.db2.gz BGLPAQHJFGMXPW-LDSXRLKVSA-N 0 0 476.595 3.849 40 30 JHEBRN CCCCOc1cccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101310422 569791500 /nfs/dbraw/zinc/79/15/00/569791500.db2.gz VQNIFMCYTBOZFO-KDAGDKNYSA-N 0 0 474.604 3.546 40 30 JHEBRN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC1 ZINC000101311751 569791667 /nfs/dbraw/zinc/79/16/67/569791667.db2.gz FGFJQBSRVKZQBH-GODLJXQASA-N 0 0 472.432 3.736 40 30 JHEBRN Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)CC(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000101313208 569792046 /nfs/dbraw/zinc/79/20/46/569792046.db2.gz PAJFAYXEYLFNMF-KUOYXJDGSA-N 0 0 459.431 3.713 40 30 JHEBRN CCc1cccc(CC)c1N1C(=NC(=O)Cc2ccc(C)cc2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101317137 569792955 /nfs/dbraw/zinc/79/29/55/569792955.db2.gz FOCOSBDFHZNPAN-ASOIDBRSSA-N 0 0 456.633 3.964 40 30 JHEBRN CCN(CC)c1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 ZINC000101319196 569793341 /nfs/dbraw/zinc/79/33/41/569793341.db2.gz AVXRAUXAAJXVIN-BEXULBFXSA-N 0 0 487.647 3.522 40 30 JHEBRN O=C1C(Cl)=C(Cl)[C@]2(Cl)[C@@]3(Cl)C(Cl)=C(Cl)[C@](Cl)(C3(O)O)[C@]12Cl ZINC000104262486 569844386 /nfs/dbraw/zinc/84/43/86/569844386.db2.gz YYBHXXWZEXYZIP-MAUMQABQSA-N 0 0 453.747 3.566 40 30 JHEBRN Cc1nnc(N=NC(C(=O)[C@@H](C#N)c2ccc(Cl)cc2)[C@H](C#N)c2ccc(Cl)cc2)n1N ZINC000104285815 569844701 /nfs/dbraw/zinc/84/47/01/569844701.db2.gz UMISVUAVIQYMBX-KOBZZGQPSA-N 0 0 467.320 3.559 40 30 JHEBRN CC(=N\NC(=S)Nc1ccc(N(C)C)cc1)/C(C)=N/NC(=S)Nc1ccc(N(C)C)cc1 ZINC000105017804 569851240 /nfs/dbraw/zinc/85/12/40/569851240.db2.gz PQTPYWCCSWCNOH-RYQLWAFASA-N 0 0 470.672 3.843 40 30 JHEBRN C=CCc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(OCC)c1OCc1ccc(C)cc1 ZINC000107670311 569857001 /nfs/dbraw/zinc/85/70/01/569857001.db2.gz MHNDSTKHSMIOIJ-FYJGNVAPSA-N 0 0 464.518 3.767 40 30 JHEBRN CCNC(=S)N/N=C/c1ccc(OCc2ccc(F)cc2)c(I)c1 ZINC000107881073 569857805 /nfs/dbraw/zinc/85/78/05/569857805.db2.gz JAWQTLADFWDXAS-UFFVCSGVSA-N 0 0 457.312 3.827 40 30 JHEBRN C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118918512 569863362 /nfs/dbraw/zinc/86/33/62/569863362.db2.gz WVKNKNKVHAFAEV-LVXVQSLMSA-N 0 0 478.637 3.768 40 30 JHEBRN N#Cc1nc(COc2ccc(Br)cc2)oc1N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000138153428 569865753 /nfs/dbraw/zinc/86/57/53/569865753.db2.gz AZNBYPIBSBLXMX-LSDHHAIUSA-N 0 0 467.323 3.673 40 30 JHEBRN CC(C)(C)OC(=O)N[C@@]1(C=O)[C@@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218221693 569883002 /nfs/dbraw/zinc/88/30/02/569883002.db2.gz KVKZDUQWTVJQAW-WFXMLNOXSA-N 0 0 480.380 3.851 40 30 JHEBRN C=CCSc1nnc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)s1 ZINC000223679383 569919755 /nfs/dbraw/zinc/91/97/55/569919755.db2.gz ISHKCRSUFCBQIA-UHFFFAOYSA-N 0 0 453.398 3.528 40 30 JHEBRN C=CCSc1nnc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)s1 ZINC000223916557 569927149 /nfs/dbraw/zinc/92/71/49/569927149.db2.gz FHSSLHSSFDXGRW-UHFFFAOYSA-N 0 0 464.569 3.789 40 30 JHEBRN C=CCSc1nnc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)cc2)s1 ZINC000224027797 569931126 /nfs/dbraw/zinc/93/11/26/569931126.db2.gz SUXJENBFEQELSN-UHFFFAOYSA-N 0 0 494.595 3.798 40 30 JHEBRN C=CCN(c1cccc(NC(=O)c2ccc(C)cc2I)c1)S(C)(=O)=O ZINC000225027541 569970160 /nfs/dbraw/zinc/97/01/60/569970160.db2.gz WJBPEPGFXXECPZ-UHFFFAOYSA-N 0 0 470.332 3.804 40 30 JHEBRN C=CCOc1ccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1 ZINC000408606643 569971272 /nfs/dbraw/zinc/97/12/72/569971272.db2.gz LDVZEVFPLAVODE-UHFFFAOYSA-N 0 0 467.503 3.994 40 30 JHEBRN C=CCSc1nnc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)s1 ZINC000225667491 570013540 /nfs/dbraw/zinc/01/35/40/570013540.db2.gz ILTCZXKIIHICHR-UHFFFAOYSA-N 0 0 476.605 3.659 40 30 JHEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000408702534 570022500 /nfs/dbraw/zinc/02/25/00/570022500.db2.gz ILSIWRSBFMNPOZ-HXUWFJFHSA-N 0 0 469.450 3.896 40 30 JHEBRN O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3Cl)C(=O)[C@H]12 ZINC000408720100 570026426 /nfs/dbraw/zinc/02/64/26/570026426.db2.gz XKYDXZFPHXPMEC-NFJKTXFASA-N 0 0 458.857 3.998 40 30 JHEBRN C=CCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2C[C@@H](C)C[C@H](C)C2)n1 ZINC000225925216 570027924 /nfs/dbraw/zinc/02/79/24/570027924.db2.gz WYATVDVUEOHMBM-PMACEKPBSA-N 0 0 465.671 3.758 40 30 JHEBRN CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3(C)c3ccccc32)cc1 ZINC000408728497 570028526 /nfs/dbraw/zinc/02/85/26/570028526.db2.gz NLQGDXUAGOZQRL-QULSYZCUSA-N 0 0 451.478 3.536 40 30 JHEBRN COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4ccc(Br)cc4)c(=O)n32)cc1 ZINC000408730648 570029068 /nfs/dbraw/zinc/02/90/68/570029068.db2.gz SSQQSXWVUZFOSB-SRKIZSPNSA-N 0 0 483.387 3.595 40 30 JHEBRN CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000408759448 570036385 /nfs/dbraw/zinc/03/63/85/570036385.db2.gz FFJQVPFCUDKICV-LFVJCYFKSA-N 0 0 488.587 3.782 40 30 JHEBRN CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC#N)cc3)cc2)cc1 ZINC000226084036 570036620 /nfs/dbraw/zinc/03/66/20/570036620.db2.gz PQQDIFAZAGJVJL-UHFFFAOYSA-N 0 0 465.531 3.970 40 30 JHEBRN COC(=O)COc1ccc([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1Cl ZINC000408791044 570043992 /nfs/dbraw/zinc/04/39/92/570043992.db2.gz SQVZKJRPIYAVFA-HXUWFJFHSA-N 0 0 453.878 3.633 40 30 JHEBRN CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3cc(C)ccc3OC)o2)cc1 ZINC000408883023 570063492 /nfs/dbraw/zinc/06/34/92/570063492.db2.gz SSCCVYCAOLILGV-VULFUBBASA-N 0 0 463.490 3.779 40 30 JHEBRN COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408882784 570063496 /nfs/dbraw/zinc/06/34/96/570063496.db2.gz QWOGTVHXWIMZEZ-LPYMAVHISA-N 0 0 486.462 3.925 40 30 JHEBRN C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(I)cc3)c2C)C(=O)NC1=S ZINC000408902613 570069449 /nfs/dbraw/zinc/06/94/49/570069449.db2.gz LAWJJOPRKIPSPA-BOPFTXTBSA-N 0 0 491.354 3.511 40 30 JHEBRN C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2cccc(F)c2)C(=O)NC1=S ZINC000408903506 570069964 /nfs/dbraw/zinc/06/99/64/570069964.db2.gz YWRQKAVIXNNQJQ-GZTJUZNOSA-N 0 0 475.339 3.980 40 30 JHEBRN CCCC1=C(C(=O)OCC)[C@H](c2cccs2)n2c(=O)/c(=C/c3ccc(OCC#N)cc3)sc2=N1 ZINC000408926340 570078571 /nfs/dbraw/zinc/07/85/71/570078571.db2.gz TXDPFUXINZVLLX-BARSGRSVSA-N 0 0 493.610 3.542 40 30 JHEBRN COC(=O)COc1c(Br)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1OC ZINC000408931515 570080110 /nfs/dbraw/zinc/08/01/10/570080110.db2.gz MQLZRQQOYMKTBA-YDZHTSKRSA-N 0 0 463.328 3.597 40 30 JHEBRN CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(OC)c(OC)c2)C1=O ZINC000409005549 570097784 /nfs/dbraw/zinc/09/77/84/570097784.db2.gz FSCDKQGLXHOFAV-UYRXBGFRSA-N 0 0 453.516 3.874 40 30 JHEBRN C=CCOc1ccc(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc1I ZINC000409015270 570100971 /nfs/dbraw/zinc/10/09/71/570100971.db2.gz BCITZDPBBNPDHO-HGLKBHAMSA-N 0 0 487.315 3.844 40 30 JHEBRN C#CCOc1c(Br)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc1OCC ZINC000409020996 570102937 /nfs/dbraw/zinc/10/29/37/570102937.db2.gz WQWRREIIKSCNNX-PILJQMSFSA-N 0 0 482.352 3.848 40 30 JHEBRN CCCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C ZINC000253617963 570105129 /nfs/dbraw/zinc/10/51/29/570105129.db2.gz DGYSDXLCLKPUBR-GTGXSGRTSA-N 0 0 486.605 3.870 40 30 JHEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(OC)c(OC)c(OC)c2)C1=O ZINC000409050822 570109804 /nfs/dbraw/zinc/10/98/04/570109804.db2.gz AMRXYGQJZFLGEC-UYRXBGFRSA-N 0 0 483.542 3.882 40 30 JHEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(OCC#N)c(OC)c2)C1=O ZINC000409053173 570110661 /nfs/dbraw/zinc/11/06/61/570110661.db2.gz MGBATQQUGYAEPQ-ZHZULCJRSA-N 0 0 478.526 3.768 40 30 JHEBRN C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OCC)c1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000409084354 570122551 /nfs/dbraw/zinc/12/25/51/570122551.db2.gz XABBAWPUVMZDOZ-UHFFFAOYSA-N 0 0 494.949 3.964 40 30 JHEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(Br)c(O)c(OCC)c2)S1 ZINC000409084535 570122699 /nfs/dbraw/zinc/12/26/99/570122699.db2.gz PORFVALETZNKGI-UVTDQMKNSA-N 0 0 484.368 3.901 40 30 JHEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(Br)ccc2OCC)C1=O ZINC000409086566 570123375 /nfs/dbraw/zinc/12/33/75/570123375.db2.gz VXSDUWLNWCONLR-UVTDQMKNSA-N 0 0 454.342 3.806 40 30 JHEBRN COC(=O)COc1ccc(CN=Nc2ccc(C(F)(F)F)cn2)cc1I ZINC000409095524 570126501 /nfs/dbraw/zinc/12/65/01/570126501.db2.gz IFCBOLUFGZFBJS-QPJQQBGISA-N 0 0 479.196 3.703 40 30 JHEBRN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1 ZINC000409124652 570137400 /nfs/dbraw/zinc/13/74/00/570137400.db2.gz BCNFPZWYQIZVQY-HXUWFJFHSA-N 0 0 450.447 3.638 40 30 JHEBRN C#CCN1C(=O)S/C(=C\c2cn(CC(=O)N(CC)CC)c3ccc(Br)cc23)C1=O ZINC000409134452 570141660 /nfs/dbraw/zinc/14/16/60/570141660.db2.gz SVVDPPCPMUBISR-ZDLGFXPLSA-N 0 0 474.380 3.942 40 30 JHEBRN C=CCN1C(=O)N/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(Br)c2)C1=O ZINC000409136885 570142748 /nfs/dbraw/zinc/14/27/48/570142748.db2.gz YULCPQXYUXVIGE-SFQUDFHCSA-N 0 0 456.296 3.545 40 30 JHEBRN CCN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 ZINC000409154638 570150248 /nfs/dbraw/zinc/15/02/48/570150248.db2.gz OTUNXKKKSLNJOG-ZSICUCBDSA-N 0 0 466.519 3.691 40 30 JHEBRN Cc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1[N+](=O)[O-] ZINC000409169367 570154379 /nfs/dbraw/zinc/15/43/79/570154379.db2.gz PTPPZFLPEHNZNE-PGBYLALNSA-N 0 0 466.519 3.609 40 30 JHEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(OCC)c(OC)c1 ZINC000261364887 570168709 /nfs/dbraw/zinc/16/87/09/570168709.db2.gz OMIKOOVNHWXRLJ-HSZRJFAPSA-O 0 0 465.555 3.736 40 30 JHEBRN Fc1cnc(N=NCc2cn(CCOc3ccccc3)c3ccccc23)nc1N1CCOCC1 ZINC000409213670 570171139 /nfs/dbraw/zinc/17/11/39/570171139.db2.gz VHBYEXNMBSYPMZ-LQKURTRISA-N 0 0 460.513 3.932 40 30 JHEBRN CCOc1cc(/C=N/c2sc3c(c2C#N)C2CCN3CC2)ccc1OCC(=O)N1CCOCC1 ZINC000409214835 570171858 /nfs/dbraw/zinc/17/18/58/570171858.db2.gz YLJDSPBQTUONLJ-JFLMPSFJSA-N 0 0 480.590 3.704 40 30 JHEBRN C=CCc1cc(/C=N\N(C)c2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc(OC)c1O ZINC000409215247 570172100 /nfs/dbraw/zinc/17/21/00/570172100.db2.gz WAOAPDFYFDLZIH-ITYLOYPMSA-N 0 0 465.602 3.765 40 30 JHEBRN CCOC(=O)c1c2c(sc1/N=C/c1ccc(OCC(=O)N3CCOCC3)c(OC)c1)CCCC2 ZINC000409216053 570172445 /nfs/dbraw/zinc/17/24/45/570172445.db2.gz HNZHBVDWYHDLPW-CVKSISIWSA-N 0 0 486.590 3.800 40 30 JHEBRN C=CCOc1ccc(/C=C2/SC(=O)N(CCCOC)C2=O)cc1I ZINC000409220667 570174221 /nfs/dbraw/zinc/17/42/21/570174221.db2.gz DAUPWCJYESYOAA-RVDMUPIBSA-N 0 0 459.305 3.929 40 30 JHEBRN CCN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(OCC(N)=O)c(OC)c2)C2=C1CCCC2=O ZINC000409225353 570175843 /nfs/dbraw/zinc/17/58/43/570175843.db2.gz PEHAPZUQFXQEEV-UHFFFAOYSA-N 0 0 458.942 3.646 40 30 JHEBRN CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OC(C)=O ZINC000409276347 570189925 /nfs/dbraw/zinc/18/99/25/570189925.db2.gz PZIQARAEBJOODC-UHFFFAOYSA-N 0 0 489.282 3.582 40 30 JHEBRN COc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc(Cl)c1OCC(N)=O ZINC000409280303 570190922 /nfs/dbraw/zinc/19/09/22/570190922.db2.gz JAFIXHFSKZLKAV-UHFFFAOYSA-N 0 0 468.941 3.853 40 30 JHEBRN CCOC(=O)[C@H](C)Oc1ccccc1C=Nn1c(C)nc2ccc(Br)cc2c1=O ZINC000409282092 570191553 /nfs/dbraw/zinc/19/15/53/570191553.db2.gz MMGPRDCDTBBXET-ZDUSSCGKSA-N 0 0 458.312 3.680 40 30 JHEBRN COC(=O)COc1cc(N(C)C)ccc1C=Nn1c(=O)c2ccccc2nc1C1CCCCC1 ZINC000409295590 570195176 /nfs/dbraw/zinc/19/51/76/570195176.db2.gz FRPVKNUTIBVZPJ-UHFFFAOYSA-N 0 0 462.550 3.944 40 30 JHEBRN CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000409303351 570197405 /nfs/dbraw/zinc/19/74/05/570197405.db2.gz GTSXPDXDZDEJCU-UHFFFAOYSA-N 0 0 473.283 3.976 40 30 JHEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)OC)c1 ZINC000409309043 570198794 /nfs/dbraw/zinc/19/87/94/570198794.db2.gz AJOUMGFYLLJIHS-UHFFFAOYSA-N 0 0 458.312 3.546 40 30 JHEBRN O=C([C@H](O)c1ccccc1)N1N=C(c2ccccc2)C[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)F ZINC000408562820 570202014 /nfs/dbraw/zinc/20/20/14/570202014.db2.gz DNOPCXJXLSFAKS-NVXWUHKLSA-N 0 0 464.337 3.878 40 30 JHEBRN C#CCOc1ccc([C@H]2C([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc1Br ZINC000408569408 570204394 /nfs/dbraw/zinc/20/43/94/570204394.db2.gz WQALNHLZUWPFOL-NQAVQENRSA-N 0 0 482.334 3.516 40 30 JHEBRN C=C1C[C@@H]2[C@]3(C)C=CC(=O)OC(C)(C)[C@@H]3C[C@H](OC(C)=O)[C@]2(C)[C@@H]2C(=O)O[C@H](C)C(=O)[C@@]12C ZINC000252505273 291505703 /nfs/dbraw/zinc/50/57/03/291505703.db2.gz JFYYCQXZVIOBKU-QVDQETCRSA-N 0 0 458.551 3.555 40 30 biogenic,in-vitro JHEBRN O=[N+]([O-])c1cc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)ccc1Sc1ncccn1 ZINC000003252052 194252190 /nfs/dbraw/zinc/25/21/90/194252190.db2.gz YXVSWETYUJWPRM-SRZZPIQSSA-N 0 0 494.352 3.611 40 30 JHEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cc(Cl)c(O)c(OC)c1 ZINC000004767306 194398015 /nfs/dbraw/zinc/39/80/15/194398015.db2.gz WNOWJXMUURPORJ-JVMOKEISSA-N 0 0 477.941 3.619 40 30 JHEBRN COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000009926807 195024713 /nfs/dbraw/zinc/02/47/13/195024713.db2.gz QNQVHAHDUHTCFD-HSZRJFAPSA-N 0 0 486.568 3.865 40 30 JHEBRN CCN(CC)S(=O)(=O)c1ccc(N=NCc2cc(Br)ccc2O)c([N+](=O)[O-])c1 ZINC000012601242 195046504 /nfs/dbraw/zinc/04/65/04/195046504.db2.gz UCCGPMGPRUWVOI-YBFXNURJSA-N 0 0 471.333 3.539 40 30 JHEBRN COC(=O)C1=C(C)N(c2ccccc2)C(=Cc2ccc(OCC(=O)NCc3ccco3)cc2)C1=O ZINC000058882367 195386065 /nfs/dbraw/zinc/38/60/65/195386065.db2.gz LJXJYORMTCAWTI-HAHDFKILSA-N 0 0 472.497 3.852 40 30 JHEBRN C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OC)c1OCc1ccc(C)cc1 ZINC000059139946 195392943 /nfs/dbraw/zinc/39/29/43/195392943.db2.gz LUFXZDAJHXIWMM-UHFFFAOYSA-N 0 0 450.560 3.910 40 30 JHEBRN O=C(COc1ccc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)cc1Br)N1CCOCC1 ZINC000409382557 195515549 /nfs/dbraw/zinc/51/55/49/195515549.db2.gz OUCCFZNGBHDLDU-SSDVNMTOSA-N 0 0 482.718 3.999 40 30 JHEBRN C=CCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N/S(=O)(=O)c1ccc(Cl)s1 ZINC000016755192 518826066 /nfs/dbraw/zinc/82/60/66/518826066.db2.gz MDWRVVHAOQOWFH-JGPYXXRJSA-N 0 0 470.981 3.963 40 30 JHEBRN CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 ZINC000009233282 519355309 /nfs/dbraw/zinc/35/53/09/519355309.db2.gz FBZXTCSDQCEXNH-FQYNXLEYSA-N 0 0 483.659 3.767 40 30 JHEBRN CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000016740971 519448414 /nfs/dbraw/zinc/44/84/14/519448414.db2.gz HOKHTECBLXEHAU-MQJUDZNTSA-N 0 0 474.448 3.982 40 30 JHEBRN CCOc1cc([C@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)ccc1O ZINC000035898381 520780709 /nfs/dbraw/zinc/78/07/09/520780709.db2.gz SJPWJSOQEIUQRL-ABTLNGFYSA-N 0 0 471.550 3.746 40 30 JHEBRN CCOC(=O)[C@](NC(=O)COc1ccccc1)(Nc1sc2c(c1C#N)CCCC2)C(F)(F)F ZINC000002050099 521348422 /nfs/dbraw/zinc/34/84/22/521348422.db2.gz KOUPUFXSSNHEHI-NRFANRHFSA-N 0 0 481.496 3.927 40 30 JHEBRN COc1cc(CN=Nc2nnc(N=NCc3ccc(O)c(OC)c3)c3ccccc32)ccc1O ZINC000016196009 521995518 /nfs/dbraw/zinc/99/55/18/521995518.db2.gz NLLXPAGDWSKYEL-BKHCZYBLSA-N 0 0 458.478 3.950 40 30 JHEBRN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1OC ZINC000035898355 522239135 /nfs/dbraw/zinc/23/91/35/522239135.db2.gz YPZRZQWNTSDCTL-UOSAEHAVSA-N 0 0 471.550 3.659 40 30 JHEBRN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000033834408 522239444 /nfs/dbraw/zinc/23/94/44/522239444.db2.gz SCCHKZZHAYOHRT-RWEYRTKBSA-N 0 0 456.495 3.550 40 30 JHEBRN COc1ccc(Br)cc1CN=Nc1nc(NCc2ccccc2)nc(N(C)C)n1 ZINC000016186628 523491934 /nfs/dbraw/zinc/49/19/34/523491934.db2.gz WIBCCPLAMKUQND-YDZHTSKRSA-N 0 0 456.348 3.767 40 30 JHEBRN COc1ccc(C(=O)N[C@H]2CC[C@]3(C)CC[C@H]([C@H](C)C(=O)N(C)CCC#N)[C@H](O)[C@H]3[C@@H]2C)cc1 ZINC000020466223 523740155 /nfs/dbraw/zinc/74/01/55/523740155.db2.gz PPZIXERGFHCLLL-XPLLTLKCSA-N 0 0 469.626 3.625 40 30 biogenic,in-vitro JHEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(OC)c(OC)c1 ZINC000004764282 523943279 /nfs/dbraw/zinc/94/32/79/523943279.db2.gz UEPFSLPRCHOJRL-RUGFAHKUSA-N 0 0 483.561 3.803 40 30 JHEBRN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(O)c1 ZINC000002072111 523969458 /nfs/dbraw/zinc/96/94/58/523969458.db2.gz FYBIAMJXXMOOAF-BCHFMIIMSA-N 0 0 493.556 3.961 40 30 JHEBRN C[C@H]1CN(C(=O)c2cccc(Br)c2)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1 ZINC000009245303 524537028 /nfs/dbraw/zinc/53/70/28/524537028.db2.gz OKCYSJRSXKJLCV-OMEIHDDLSA-N 0 0 482.425 3.965 40 30 JHEBRN COc1ccc(NC(=O)N2C[C@H]3C[C@@H](C2)Cn2c3ccc(NC(=O)c3ccc(C#N)cc3)c2=O)cc1 ZINC000004259052 524558913 /nfs/dbraw/zinc/55/89/13/524558913.db2.gz NNEKIUAPFIFXBS-AZUAARDMSA-N 0 0 483.528 3.632 40 30 biogenic,in-vitro JHEBRN C[C@H](C(=O)N1CCCC1)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](C)[C@@H]2[C@H]1O ZINC000020466489 525964138 /nfs/dbraw/zinc/96/41/38/525964138.db2.gz VITHMHPUECHJCV-XPLLTLKCSA-N 0 0 451.611 3.738 40 30 biogenic,in-vitro JHEBRN O=C(CSc1nnc(NN=Cc2cc(Br)ccc2O)[nH]1)OCc1ccccc1 ZINC000020522767 527050149 /nfs/dbraw/zinc/05/01/49/527050149.db2.gz WZTQUZSXQYRFID-AWQFTUOYSA-N 0 0 462.329 3.554 40 30 JHEBRN O=C(C[C@@H]1SC(N=Nc2csc(=O)[nH]2)N(Cc2ccco2)C1=O)Nc1ccc(Cl)cc1 ZINC000009244434 527142710 /nfs/dbraw/zinc/14/27/10/527142710.db2.gz RSJXAQBGWJZTAC-XFJHAZTOSA-N 0 0 477.955 3.532 40 30 JHEBRN O=C(C[C@@H]1SC(N=Nc2csc(=O)[nH]2)N(c2ccc(O)cc2)C1=O)Nc1ccc(Cl)cc1 ZINC000015057239 527144076 /nfs/dbraw/zinc/14/40/76/527144076.db2.gz SMNLUSYPEHRZLR-IRISZBEPSA-N 0 0 489.966 3.649 40 30 JHEBRN O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl ZINC000032503880 527275401 /nfs/dbraw/zinc/27/54/01/527275401.db2.gz LHJROTQCNYRLTC-DAYLYLOZSA-N 0 0 455.388 3.838 40 30 JHEBRN Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCC(=O)N[C@@H](C)c3ccccc3)cc2)cc1 ZINC000019855778 555513376 /nfs/dbraw/zinc/51/33/76/555513376.db2.gz IYRRPBSNLDJIRO-PTFSYIGCSA-N 0 0 451.548 3.564 40 30 JHEBRN C=CCN1C(=S)N(c2ccc(C(=O)OCC)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(F)cc1 ZINC000020168793 555679620 /nfs/dbraw/zinc/67/96/20/555679620.db2.gz SJTAPLJWAMZSAH-IBGZPJMESA-N 0 0 455.511 3.519 40 30 JHEBRN C=CCNC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 ZINC000010332607 555688671 /nfs/dbraw/zinc/68/86/71/555688671.db2.gz ZRZGIGBEWVWLPG-UHFFFAOYSA-N 0 0 481.549 3.960 40 30 JHEBRN COc1ccccc1NC(=O)CSc1nnc(NN=Cc2cccc(Br)c2)[nH]1 ZINC000020274977 555749645 /nfs/dbraw/zinc/74/96/45/555749645.db2.gz URZPWSVCKDLUHU-KEBDBYFISA-N 0 0 461.345 3.753 40 30 JHEBRN 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JEXLVTQCGLKZJG-QAYQYMSWSA-N 0 0 493.994 3.552 40 30 JHEBRN C=CCN1c2ccccc2[C@]2(OCc3ccccc3N2C(=O)CSc2nc(C)cc(=O)[nH]2)C1=O ZINC000010157845 518879507 /nfs/dbraw/zinc/87/95/07/518879507.db2.gz OARGGUCUWQTSFM-VWLOTQADSA-N 0 0 474.542 3.532 40 30 JHEBRN C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1 ZINC000009234087 519014425 /nfs/dbraw/zinc/01/44/25/519014425.db2.gz MDCQOJMAMZWAEF-JWGURIENSA-N 0 0 479.558 3.763 40 30 JHEBRN C=CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nnc1-c1ccc(OC)c(OC)c1 ZINC000032604137 519218853 /nfs/dbraw/zinc/21/88/53/519218853.db2.gz ZIMLLDVZCAXUKP-UHFFFAOYSA-N 0 0 470.551 3.896 40 30 JHEBRN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)cc1 ZINC000033834354 520255127 /nfs/dbraw/zinc/25/51/27/520255127.db2.gz MSYUYYBHQOOXSG-QGCDCVKKSA-N 0 0 455.551 3.578 40 30 JHEBRN CCN(CC)C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](C)[C@@H]2[C@H]1O ZINC000020466454 520522737 /nfs/dbraw/zinc/52/27/37/520522737.db2.gz 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C=CCNC(=O)c1ccccc1NC(=O)CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O ZINC000019869064 555523643 /nfs/dbraw/zinc/52/36/43/555523643.db2.gz VMUYIPSSOWGIPI-UHFFFAOYSA-N 0 0 465.506 3.556 40 30 JHEBRN COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)C[C@H](C)C2)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000010339276 555693507 /nfs/dbraw/zinc/69/35/07/555693507.db2.gz FAHNGDRSBXSAKT-ZHRRBRCNSA-N 0 0 458.514 3.688 40 30 JHEBRN CCOC(=O)COc1c(Br)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OC ZINC000020196459 555695769 /nfs/dbraw/zinc/69/57/69/555695769.db2.gz ZZFVJXDYHWBPPX-WYMPLXKRSA-N 0 0 481.343 3.541 40 30 JHEBRN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000026533480 556256184 /nfs/dbraw/zinc/25/61/84/556256184.db2.gz LGIUZTBJWOOSTK-NRFANRHFSA-N 0 0 464.430 3.984 40 30 JHEBRN COc1ccc(OCC(=O)N=C(NCCc2c[nH]c3ccc(F)cc23)Nc2nc(C)cc(C)n2)cc1 ZINC000018077233 556283891 /nfs/dbraw/zinc/28/38/91/556283891.db2.gz HAASKLKWYKQHLM-UHFFFAOYSA-N 0 0 490.539 3.928 40 30 JHEBRN Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2C(F)(F)F)cc1 ZINC000032505099 556439220 /nfs/dbraw/zinc/43/92/20/556439220.db2.gz GHBWYYSFONVPRL-XFPTVMCVSA-N 0 0 468.522 3.858 40 30 JHEBRN Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2F)c1 ZINC000032506493 556439910 /nfs/dbraw/zinc/43/99/10/556439910.db2.gz LOORBXJPSIKIOK-PKBLUPHSSA-N 0 0 497.411 3.741 40 30 JHEBRN COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 ZINC000032506438 556439975 /nfs/dbraw/zinc/43/99/75/556439975.db2.gz IHHXRBQJQIABHE-SBFKBJCNSA-N 0 0 484.521 3.558 40 30 JHEBRN O=C(Cc1ccc(Cl)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 ZINC000032506751 556440228 /nfs/dbraw/zinc/44/02/28/556440228.db2.gz IEPHAFFLRWIVOW-FBILQTODSA-N 0 0 499.839 3.947 40 30 JHEBRN O=C(Cc1ccc(Cl)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1 ZINC000032507475 556441592 /nfs/dbraw/zinc/44/15/92/556441592.db2.gz ULAKFTNYVQFJAX-ZKACAFABSA-N 0 0 473.378 3.977 40 30 JHEBRN Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(OC(F)(F)F)cc2)cc1 ZINC000032507583 556441828 /nfs/dbraw/zinc/44/18/28/556441828.db2.gz IKWGIDGSMZHWMF-GAMBYUGMSA-N 0 0 484.521 3.738 40 30 JHEBRN O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1 ZINC000032635312 556456779 /nfs/dbraw/zinc/45/67/79/556456779.db2.gz ABFAYIBGMXZNSX-DZNXQGIDSA-N 0 0 452.960 3.713 40 30 JHEBRN CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl ZINC000032639297 556457944 /nfs/dbraw/zinc/45/79/44/556457944.db2.gz CAZPOABLBMANJE-QTTXMIHLSA-N 0 0 465.822 3.894 40 30 JHEBRN COc1cc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc(OC)c1OC(C)=O ZINC000059418348 569603221 /nfs/dbraw/zinc/60/32/21/569603221.db2.gz JVBWXUMYZSNARX-WGOQTCKBSA-N 0 0 491.552 3.994 40 30 JHEBRN CCNC(=S)N/N=C/c1cc(I)c(OCc2ccccc2)c(OC)c1 ZINC000059536472 569606659 /nfs/dbraw/zinc/60/66/59/569606659.db2.gz NDUAFKQRJBCOPM-SRZZPIQSSA-N 0 0 469.348 3.697 40 30 JHEBRN CCCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C ZINC000059767856 569607693 /nfs/dbraw/zinc/60/76/93/569607693.db2.gz DGYSDXLCLKPUBR-IAGWMDFASA-N 0 0 486.605 3.870 40 30 JHEBRN C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(C)cc1 ZINC000033516744 569627292 /nfs/dbraw/zinc/62/72/92/569627292.db2.gz QNDTZLBOTSNVMK-UHFFFAOYSA-N 0 0 453.543 3.615 40 30 JHEBRN CCNC(=S)N/N=C/c1cc(Cl)c(OCC(=O)Nc2ccc(F)cc2)c(OCC)c1 ZINC000033647392 569629571 /nfs/dbraw/zinc/62/95/71/569629571.db2.gz REUMSVOFDWVHOV-BHGWPJFGSA-N 0 0 452.939 3.713 40 30 JHEBRN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OCC)cc1 ZINC000033834358 569636043 /nfs/dbraw/zinc/63/60/43/569636043.db2.gz HUYPFNZYJFMTMZ-XORNHQRDSA-N 0 0 485.577 3.668 40 30 JHEBRN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OC ZINC000033834443 569636179 /nfs/dbraw/zinc/63/61/79/569636179.db2.gz JSMSICUBZAPARJ-RFVSGWPVSA-N 0 0 473.591 3.605 40 30 JHEBRN NC(=O)CCn1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)c2ccccc21 ZINC000034889127 569669093 /nfs/dbraw/zinc/66/90/93/569669093.db2.gz MVDSSCKNFCDBCU-OQXJXCHTSA-N 0 0 488.547 3.743 40 30 JHEBRN CCN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 ZINC000100973914 569778275 /nfs/dbraw/zinc/77/82/75/569778275.db2.gz VHJUPJCBIAXCEY-FMIVOPDJSA-N 0 0 451.913 3.929 40 30 JHEBRN C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 ZINC000100975101 569778390 /nfs/dbraw/zinc/77/83/90/569778390.db2.gz PPMVFKABLCSUKC-QAYQYMSWSA-N 0 0 477.995 3.852 40 30 JHEBRN COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)COc4cccc(C)c4)CC3)o2)cc1OC ZINC000036628980 569779294 /nfs/dbraw/zinc/77/92/94/569779294.db2.gz VEHVWKHSGZVBAG-CSKARUKUSA-N 0 0 488.544 3.770 40 30 JHEBRN Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)c2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000101055930 569780671 /nfs/dbraw/zinc/78/06/71/569780671.db2.gz QGLJRLACYOCSEB-XSWUKWCZSA-N 0 0 479.421 3.981 40 30 JHEBRN C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc(C)cc(C)c1 ZINC000101164288 569785354 /nfs/dbraw/zinc/78/53/54/569785354.db2.gz ZRUUASZLMPBQGH-UHFFFAOYSA-N 0 0 453.543 3.881 40 30 JHEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)ccc2C)cc1 ZINC000101303245 569790746 /nfs/dbraw/zinc/79/07/46/569790746.db2.gz NTJBPWACUZEZDW-YMYHBSLRSA-N 0 0 464.996 3.501 40 30 JHEBRN O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 ZINC000101304083 569790819 /nfs/dbraw/zinc/79/08/19/569790819.db2.gz MVGVDPCPWQICOE-DZNXQGIDSA-N 0 0 485.414 3.669 40 30 JHEBRN CCOc1ccc(N2C(=NC(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101309095 569791181 /nfs/dbraw/zinc/79/11/81/569791181.db2.gz AIGZJTPIXNCJMU-RRQHQGNBSA-N 0 0 464.996 3.583 40 30 JHEBRN COc1cc(OC)c(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl ZINC000101310137 569791354 /nfs/dbraw/zinc/79/13/54/569791354.db2.gz YYZAYUMDUOGEAX-PTOKGBLOSA-N 0 0 487.043 3.929 40 30 JHEBRN CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 ZINC000101315735 569792642 /nfs/dbraw/zinc/79/26/42/569792642.db2.gz ABUBFPSOHDUKHM-NUQINZOXSA-N 0 0 450.504 3.623 40 30 JHEBRN COc1ccc(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl ZINC000101316306 569792672 /nfs/dbraw/zinc/79/26/72/569792672.db2.gz LXLNWMSDRLLHPJ-ZAKLOSRSSA-N 0 0 485.414 3.846 40 30 JHEBRN COc1ccc(N2C(=NC(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl ZINC000101316314 569792676 /nfs/dbraw/zinc/79/26/76/569792676.db2.gz VWHZJEJBOKKTSP-ZAKLOSRSSA-N 0 0 485.414 3.846 40 30 JHEBRN CCc1cccc(CC)c1N1C(=NC(=O)Cc2ccc(OC)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000101316978 569792850 /nfs/dbraw/zinc/79/28/50/569792850.db2.gz WUQIXAITWIVZDO-GPOLMQBUSA-N 0 0 472.632 3.664 40 30 JHEBRN CCc1cccc(CC)c1N1C(=NC(=O)Cc2ccc(F)cc2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101317097 569792960 /nfs/dbraw/zinc/79/29/60/569792960.db2.gz APKRKDMZRUSRKV-KEVQAALVSA-N 0 0 460.596 3.795 40 30 JHEBRN NC(=O)c1cc(-c2cs/c(=N/C[C@@H]3CCCO3)n2/N=C/c2ccc(OC(F)F)cc2)ccc1O ZINC000102960918 569830080 /nfs/dbraw/zinc/83/00/80/569830080.db2.gz QVFLIBFTEGTPNA-YHMSIQAPSA-N 0 0 488.516 3.584 40 30 JHEBRN CCOC(=O)[C@H]1C(N=Nc2ccc([N+](=O)[O-])cc2)C[C@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccccc1 ZINC000104143875 569841954 /nfs/dbraw/zinc/84/19/54/569841954.db2.gz APCTVGNZYXWDIB-LJISIWOMSA-N 0 0 483.521 3.660 40 30 JHEBRN COCCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N/c1ccc(C)cc1 ZINC000105436241 569853003 /nfs/dbraw/zinc/85/30/03/569853003.db2.gz WWRPYVDZSMGKQS-CWJYSFMFSA-N 0 0 472.523 3.519 40 30 JHEBRN C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)cc3Cl)cc2)C1 ZINC000138925321 569866644 /nfs/dbraw/zinc/86/66/44/569866644.db2.gz VCKGNFRKNFQYAT-CQSZACIVSA-N 0 0 462.333 3.666 40 30 JHEBRN C=CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(SC)cc3)CC2)s1 ZINC000222971184 569895840 /nfs/dbraw/zinc/89/58/40/569895840.db2.gz CPWWANMDACLHND-UHFFFAOYSA-N 0 0 470.667 3.578 40 30 JHEBRN 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570006095 /nfs/dbraw/zinc/00/60/95/570006095.db2.gz GKBBUDYQPJZGOI-UHFFFAOYSA-N 0 0 482.653 3.571 40 30 JHEBRN COc1ccc([C@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 ZINC000225638980 570011409 /nfs/dbraw/zinc/01/14/09/570011409.db2.gz IBPSWPNOIPLOEP-IPJJNNNSSA-N 0 0 465.955 3.751 40 30 JHEBRN COC(=O)c1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCOC(C)C)cc1 ZINC000408702797 570022882 /nfs/dbraw/zinc/02/28/82/570022882.db2.gz QWIIBYFGBDNLBF-QFIPXVFZSA-N 0 0 467.518 3.875 40 30 JHEBRN COc1cc([N+](=O)[O-])ccc1-c1ccc(C=N[N-]c2nc(N(C)C)nc(NCc3ccccc3)[nH+]2)o1 ZINC000408718246 570026069 /nfs/dbraw/zinc/02/60/69/570026069.db2.gz FFRWNPRNSFIYBU-CVKSISIWSA-N 0 0 488.508 3.594 40 30 JHEBRN Clc1ccccc1COc1cccc(CN=Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)c1 ZINC000408728268 570028509 /nfs/dbraw/zinc/02/85/09/570028509.db2.gz YUYNQTQQICXZCZ-WPWMEQJKSA-N 0 0 493.999 3.987 40 30 JHEBRN COc1cccc(N(CC(=O)Nc2cccc(C#N)c2)S(=O)(=O)c2cc(C)ccc2OC)c1 ZINC000226058888 570034999 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C=C(C)Cc1c2c3ccnc4c3n(c2ccc1OCC(=O)NCCCO)c(=O)c1ccccc14 ZINC000008764608 554665077 /nfs/dbraw/zinc/66/50/77/554665077.db2.gz CJZFLHUJWOCPIG-UHFFFAOYSA-N 0 0 455.514 3.588 40 30 biogenic JHEBRN C[C@@H]1CN(C(=O)c2ccc(OC(F)F)cc2)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1 ZINC000009664625 555374199 /nfs/dbraw/zinc/37/41/99/555374199.db2.gz KQHZCKKBRKHLBZ-FRDGFDPKSA-N 0 0 469.535 3.804 40 30 JHEBRN C=CCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCCC1)c1cccc(OC)c1 ZINC000013506494 555471880 /nfs/dbraw/zinc/47/18/80/555471880.db2.gz VGNLGSKHBLYLCS-HSZRJFAPSA-N 0 0 469.607 3.691 40 30 JHEBRN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(NN=Cc3cccs3)[nH]1)CCC2 ZINC000020168359 555678960 /nfs/dbraw/zinc/67/89/60/555678960.db2.gz RQQMMCCPSKYVJE-AWQFTUOYSA-N 0 0 476.609 3.770 40 30 JHEBRN C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccccc1C(=O)OC ZINC000014133311 555701203 /nfs/dbraw/zinc/70/12/03/555701203.db2.gz REAPXVMIVFMLPI-UHFFFAOYSA-N 0 0 452.536 3.869 40 30 JHEBRN C#CCOc1ccc([N+](=O)[O-])cc1/C=N/N1C(=O)[C@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000014407938 555808869 /nfs/dbraw/zinc/80/88/69/555808869.db2.gz KDMMCYDTYCACFQ-GJPSLFITSA-N 0 0 477.476 3.833 40 30 JHEBRN COc1ccc(CN2Cc3nc[nH]c3C[C@H]2C(=O)NCc2ccc(C#N)cc2)c2ccccc12 ZINC000015676316 555936896 /nfs/dbraw/zinc/93/68/96/555936896.db2.gz OHALYPZWCZGCAG-VWLOTQADSA-N 0 0 451.530 3.686 40 30 biogenic,in-vitro JHEBRN Cc1ccc(N2/C(=N/C(=O)c3ccc(Br)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000013041536 556246814 /nfs/dbraw/zinc/24/68/14/556246814.db2.gz JPGIZRDFORGMQJ-NMQZXRHPSA-N 0 0 465.394 3.673 40 30 JHEBRN Cc1cc(C)nc(NC(=NC(=S)Nc2cccc(C(F)(F)F)c2)NCCc2c[nH]cn2)n1 ZINC000018114567 556289161 /nfs/dbraw/zinc/28/91/61/556289161.db2.gz XPPZDRASISYXQN-UHFFFAOYSA-N 0 0 462.505 3.833 40 30 JHEBRN COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC ZINC000018183019 556300012 /nfs/dbraw/zinc/30/00/12/556300012.db2.gz PLRXHJNRIGJJLF-SLSDLSHTSA-N 0 0 485.496 3.635 40 30 JHEBRN CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1 ZINC000031157743 556393057 /nfs/dbraw/zinc/39/30/57/556393057.db2.gz GQHHHBATDOXAEP-MXKUFHJFSA-N 0 0 470.606 3.543 40 30 biogenic,in-vitro JHEBRN CCOC(=O)COc1c(Br)cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1OCC ZINC000032193958 556433424 /nfs/dbraw/zinc/43/34/24/556433424.db2.gz RXOANYVNBHZYMX-NKVSQWTQSA-N 0 0 467.276 3.539 40 30 JHEBRN Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)c(Cl)c2)cc1 ZINC000032507289 556440903 /nfs/dbraw/zinc/44/09/03/556440903.db2.gz KMPIDSXUIMBFNX-QVYPKILJSA-N 0 0 452.960 3.632 40 30 JHEBRN CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1 ZINC000032508169 556442885 /nfs/dbraw/zinc/44/28/85/556442885.db2.gz IYYYEMOTVWESKB-DGACYOFESA-N 0 0 458.605 3.913 40 30 JHEBRN CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl ZINC000032639321 556458380 /nfs/dbraw/zinc/45/83/80/556458380.db2.gz HOHCHHSNQVDYCF-QEFAFFRZSA-N 0 0 465.822 3.750 40 30 JHEBRN CCOC(=O)c1sc(NC(=O)CSc2nnc(COc3ccccc3)o2)c(C#N)c1C ZINC000032698444 556471972 /nfs/dbraw/zinc/47/19/72/556471972.db2.gz UBKYQDGTGMLQNH-UHFFFAOYSA-N 0 0 458.521 3.798 40 30 JHEBRN COC[C@H]1CCCN1C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](C)[C@@H]2[C@H]1O ZINC000067898904 560049623 /nfs/dbraw/zinc/04/96/23/560049623.db2.gz UVPNICDCFFGMHS-UMVLYUFGSA-N 0 0 495.664 3.753 40 30 biogenic,in-vitro JHEBRN Fc1ccc(COc2cccc(CN=Nc3nc(N4CCCCC4)nc(N4CCOCC4)n3)c2)cc1 ZINC000059418369 569603277 /nfs/dbraw/zinc/60/32/77/569603277.db2.gz MOHNOMLXXSAHIG-MTDXEUNCSA-N 0 0 491.571 3.863 40 30 JHEBRN C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)N[C@@H](C)c3ccccc3)cc2)C(C(=O)OC)=C1C ZINC000059959609 569608276 /nfs/dbraw/zinc/60/82/76/569608276.db2.gz AMZDBJDENWZLBW-PAJXCOJRSA-N 0 0 460.530 3.801 40 30 JHEBRN CCNC(=S)N/N=C/c1ccc(OCc2cccc(C)c2)c(I)c1 ZINC000033792810 569635196 /nfs/dbraw/zinc/63/51/96/569635196.db2.gz ZUWCHPIGHSEOMA-SRZZPIQSSA-N 0 0 453.349 3.997 40 30 JHEBRN C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)N[C@H]1CCCC[C@H]1C ZINC000035058874 569674073 /nfs/dbraw/zinc/67/40/73/569674073.db2.gz JFHXQWCJBMHFSP-QAPCUYQASA-N 0 0 462.019 3.835 40 30 JHEBRN C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)N[C@@H]1CCCC[C@@H]1C ZINC000035058884 569674135 /nfs/dbraw/zinc/67/41/35/569674135.db2.gz JFHXQWCJBMHFSP-MAUKXSAKSA-N 0 0 462.019 3.835 40 30 JHEBRN CC1(C)C(=O)/C=C\C(=O)C(C)(C)C(=O)/C=C\C(=O)C(C)(C)c2ccc(o2)C(C)(C)C(=O)/C=C\C1=O ZINC000072139496 569699697 /nfs/dbraw/zinc/69/96/97/569699697.db2.gz OAVCWCVIFBSXIA-BPSYLICQSA-N 0 0 480.557 3.984 40 30 JHEBRN CC1(C)C(=O)/C=C/C(=O)C(C)(C)C(=O)/C=C\C(=O)C(C)(C)c2ccc(o2)C(C)(C)C(=O)/C=C/C1=O ZINC000073116350 569704191 /nfs/dbraw/zinc/70/41/91/569704191.db2.gz OAVCWCVIFBSXIA-RMCUQVEVSA-N 0 0 480.557 3.984 40 30 JHEBRN Cc1ccccc1NC(=O)C(C#N)=c1sc(=Cc2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccccc1 ZINC000097993584 569748822 /nfs/dbraw/zinc/74/88/22/569748822.db2.gz NCPPJRDBYXCPBN-OVPFCUNLSA-N 0 0 482.521 3.907 40 30 JHEBRN C[C@H]1CN(c2oc(-c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)nc2C#N)C[C@H](C)O1 ZINC000036628065 569779078 /nfs/dbraw/zinc/77/90/78/569779078.db2.gz ZJXLXEUDPUERTI-ROUUACIJSA-N 0 0 466.563 3.648 40 30 JHEBRN COc1cccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)COc4ccccc4C)CC3)o2)c1 ZINC000036629300 569779376 /nfs/dbraw/zinc/77/93/76/569779376.db2.gz JNWQBHNBALKMTA-ZHACJKMWSA-N 0 0 458.518 3.761 40 30 JHEBRN CCN(CC)c1ccc(N2C(=NC(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101301464 569790428 /nfs/dbraw/zinc/79/04/28/569790428.db2.gz BESXMKPBRCJEPO-LYZDYTFKSA-N 0 0 471.648 3.685 40 30 JHEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)ccc2C)cc1 ZINC000101303242 569790714 /nfs/dbraw/zinc/79/07/14/569790714.db2.gz NTJBPWACUZEZDW-RRQHQGNBSA-N 0 0 464.996 3.501 40 30 JHEBRN O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl ZINC000101303767 569790833 /nfs/dbraw/zinc/79/08/33/569790833.db2.gz JEKVENQVWODFJR-MGKMZIABSA-N 0 0 473.378 3.977 40 30 JHEBRN COc1ccc(Cl)cc1N1C(=NC(=O)Cc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000101307386 569791042 /nfs/dbraw/zinc/79/10/42/569791042.db2.gz UDIYUMDIDDJJBE-RLKXQLGISA-N 0 0 485.414 3.846 40 30 JHEBRN O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F ZINC000101308489 569791136 /nfs/dbraw/zinc/79/11/36/569791136.db2.gz XOOZXQZIEGNIMX-TUBZRUKKSA-N 0 0 472.485 3.689 40 30 JHEBRN Cc1cc(C)cc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101309355 569791264 /nfs/dbraw/zinc/79/12/64/569791264.db2.gz NCRLEOWECCYVOT-RRQHQGNBSA-N 0 0 464.996 3.637 40 30 JHEBRN CCCCOc1cccc(N2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101310328 569791335 /nfs/dbraw/zinc/79/13/35/569791335.db2.gz JORZPLMWCMCUDR-WNJSPFFUSA-N 0 0 458.605 3.710 40 30 JHEBRN COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(C)C ZINC000101316721 569792791 /nfs/dbraw/zinc/79/27/91/569792791.db2.gz HKSOKVVAWWNSEI-NPKXOGHUSA-N 0 0 458.605 3.663 40 30 JHEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2C(C)C)cc1OC ZINC000101316726 569792852 /nfs/dbraw/zinc/79/28/52/569792852.db2.gz HKLWLSITXOKMHF-FVEOKJNXSA-N 0 0 488.631 3.671 40 30 JHEBRN CCN(CC)c1ccc(N2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1 ZINC000101319126 569793285 /nfs/dbraw/zinc/79/32/85/569793285.db2.gz BEUXWEDQICGQBP-LYZDYTFKSA-N 0 0 471.648 3.685 40 30 JHEBRN Cc1cc(C)cc(OCC(=O)N2C[C@H](C)S/C2=N\c2cccc(S(=O)(=O)N(C)C)c2)c1 ZINC000103027019 569831980 /nfs/dbraw/zinc/83/19/80/569831980.db2.gz JXCUYSZVYACHMN-ANZZGNCFSA-N 0 0 461.609 3.584 40 30 JHEBRN CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(O)cc2=O)[C@@H](O)[C@@H]1O ZINC000104222023 569843358 /nfs/dbraw/zinc/84/33/58/569843358.db2.gz NCDCQUOIFZQRBY-ATPOPXNDSA-N 0 0 481.630 3.773 40 30 JHEBRN N#CC(=C(NNc1nc(=S)[nH]n1N)C(=O)[C@@H](C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000104285954 569844724 /nfs/dbraw/zinc/84/47/24/569844724.db2.gz JGSXQIPIMRJNPJ-NSDDVREVSA-N 0 0 485.360 3.913 40 30 JHEBRN CCNC(=S)N/N=C/c1cc(Br)c(OCC(=O)Nc2ccccc2)c(OCC)c1 ZINC000108177749 569858928 /nfs/dbraw/zinc/85/89/28/569858928.db2.gz ASMKKARPERNCOO-FSJBWODESA-N 0 0 479.400 3.683 40 30 JHEBRN CCC(CC)C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C ZINC000118917866 569863244 /nfs/dbraw/zinc/86/32/44/569863244.db2.gz PNBAWHDFCYAVDC-AWBSVRSOSA-N 0 0 460.611 3.769 40 30 JHEBRN COC(=O)[C@H]1CCCN1C(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 ZINC000118918496 569863385 /nfs/dbraw/zinc/86/33/85/569863385.db2.gz ADIJLNHTNIIQSP-DPCWDAOZSA-N 0 0 472.626 3.847 40 30 JHEBRN CCOC(=O)[C@@]1(C(N)=O)O[C@@]12CC[C@H]1[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000118918457 569863400 /nfs/dbraw/zinc/86/34/00/569863400.db2.gz IJGRNPPRKDQZNS-TZWOPODGSA-N 0 0 461.599 3.517 40 30 JHEBRN CCOC(=O)[C@@]1(C(N)=O)O[C@@]12CC[C@H]1[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000118918458 569863407 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467.458 3.550 40 30 JHEBRN COC(=O)c1ccn(CSc2nncn2/N=C/c2ccc(COc3ccc4c(c3)CCC4)o2)n1 ZINC000002733801 554318141 /nfs/dbraw/zinc/31/81/41/554318141.db2.gz SAWMHXHGWCMWGJ-BRJLIKDPSA-N 0 0 478.534 3.554 40 30 JHEBRN C=C(C)Cc1c2c3ccnc4c3n(c2ccc1OCC(=O)NCCOC)c(=O)c1ccccc14 ZINC000008792513 554686241 /nfs/dbraw/zinc/68/62/41/554686241.db2.gz PCGMJNRELVQVEB-UHFFFAOYSA-N 0 0 455.514 3.852 40 30 biogenic JHEBRN C=CCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N/S(=O)(=O)c1ccc(CC)cc1 ZINC000008834140 554731740 /nfs/dbraw/zinc/73/17/40/554731740.db2.gz XPLNDUAGLFUIMJ-JHHKTYBCSA-N 0 0 458.561 3.810 40 30 JHEBRN C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1ccc(CC)cc1 ZINC000008834236 554731984 /nfs/dbraw/zinc/73/19/84/554731984.db2.gz BFKGEYZKLCXSJY-XUKXGFMLSA-N 0 0 471.604 3.761 40 30 JHEBRN C[C@H]1CN(C(=O)c2ccc(OC(F)F)cc2)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1 ZINC000009664626 555374176 /nfs/dbraw/zinc/37/41/76/555374176.db2.gz KQHZCKKBRKHLBZ-OHFHMPSPSA-N 0 0 469.535 3.804 40 30 JHEBRN Nc1c(/C=N/N=C/c2ccc3c(c2N)C(=O)c2ccccc2C3=O)ccc2c1C(=O)c1ccccc1C2=O ZINC000013403028 555396332 /nfs/dbraw/zinc/39/63/32/555396332.db2.gz UDZNMGNLRSZOOB-AWNSZPOUSA-N 0 0 498.498 3.855 40 30 JHEBRN COc1cc(CN=Nc2nc(C)cc(C)n2)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000009591555 555405536 /nfs/dbraw/zinc/40/55/36/555405536.db2.gz PMETXRLHOWBFEZ-WSDLNYQXSA-N 0 0 471.495 3.532 40 30 JHEBRN COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1cccc(OC)c1 ZINC000019857838 555518900 /nfs/dbraw/zinc/51/89/00/555518900.db2.gz UHACTSFCGPUNLY-CZAAIQMYSA-N 0 0 467.543 3.690 40 30 JHEBRN C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccccc1CC ZINC000010002567 555590390 /nfs/dbraw/zinc/59/03/90/555590390.db2.gz IZXBWHGBEHACFN-UHFFFAOYSA-N 0 0 495.605 3.705 40 30 JHEBRN NC(=S)N/N=C1/CN(c2ccc(Cl)c(Cl)c2)CC(=O)[C@@H]1c1nc2ccccc2s1 ZINC000017189816 556235847 /nfs/dbraw/zinc/23/58/47/556235847.db2.gz RLTDGXKUQSPXLB-SNNLMFDCSA-N 0 0 464.403 3.965 40 30 JHEBRN CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1OCC#N ZINC000032109618 556419491 /nfs/dbraw/zinc/41/94/91/556419491.db2.gz DTAXGSQCKSQOFW-DEDYPNTBSA-N 0 0 451.504 3.971 40 30 JHEBRN O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl ZINC000032503878 556437990 /nfs/dbraw/zinc/43/79/90/556437990.db2.gz LHJROTQCNYRLTC-QHJFLYIHSA-N 0 0 455.388 3.838 40 30 JHEBRN O=C(Cc1ccc(Cl)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1 ZINC000032507275 556440558 /nfs/dbraw/zinc/44/05/58/556440558.db2.gz GLMWWCSWPCCPPF-ZKACAFABSA-N 0 0 473.378 3.977 40 30 JHEBRN Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(OC(F)(F)F)cc2)c1 ZINC000032507577 556441762 /nfs/dbraw/zinc/44/17/62/556441762.db2.gz MXKLVPQVQFVFOS-XFPTVMCVSA-N 0 0 484.521 3.738 40 30 JHEBRN CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl ZINC000032507629 556442158 /nfs/dbraw/zinc/44/21/58/556442158.db2.gz BUOLPBFYOLHSSY-OHXNRXLASA-N 0 0 465.822 3.750 40 30 JHEBRN CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1 ZINC000032508175 556442829 /nfs/dbraw/zinc/44/28/29/556442829.db2.gz GDMYZXLADIBHOK-ADUYMARTSA-N 0 0 458.605 3.913 40 30 JHEBRN O=C(Cc1ccccc1Cl)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 ZINC000032508103 556442862 /nfs/dbraw/zinc/44/28/62/556442862.db2.gz AMCJICFNYWBHBH-ZWTLYLSISA-N 0 0 455.388 3.838 40 30 JHEBRN O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1 ZINC000032634566 556455668 /nfs/dbraw/zinc/45/56/68/556455668.db2.gz RPBLUUIKJJJNIO-LNQCCUSDSA-N 0 0 479.421 3.683 40 30 JHEBRN CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl ZINC000032639316 556458302 /nfs/dbraw/zinc/45/83/02/556458302.db2.gz MATXSYJZUZNNBE-VTNSMKTPSA-N 0 0 465.822 3.750 40 30 JHEBRN C/C1=C/CC(=O)O[C@]23C(=O)N[C@H](Cc4ccccc4)[C@@H]2[C@H](C)[C@]2(C)O[C@@H]2[C@@H]3/C=C/C[C@H](C)C1=O ZINC000256333376 560041998 /nfs/dbraw/zinc/04/19/98/560041998.db2.gz XNIXILZHFOBLTQ-FJGGRZDGSA-N 0 0 463.574 3.551 40 30 biogenic,in-vitro 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COCCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2OC)S/C1=N\c1ccc(OC)cc1 ZINC000097960114 569747926 /nfs/dbraw/zinc/74/79/26/569747926.db2.gz MHTHBKNDHIYDCZ-OOOVJVDHSA-N 0 0 458.536 3.971 40 30 JHEBRN CCCCCCCCCn1c(N=NC(C)c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000100167752 569754666 /nfs/dbraw/zinc/75/46/66/569754666.db2.gz ATWVIEHMKFNQNK-QQXSKIMKSA-N 0 0 469.546 3.918 40 30 JHEBRN COc1ccc(NC(=O)CC2S/C(=N/S(=O)(=O)c3ccccc3)N(c3ccccc3)C2=O)cc1 ZINC000100918698 569775747 /nfs/dbraw/zinc/77/57/47/569775747.db2.gz DBALLUNYDSGESE-LRJXLTTPSA-N 0 0 495.582 3.917 40 30 JHEBRN CCCOc1ccc(N2/C(=N\C(=O)CCC)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OCCC ZINC000100937252 569776704 /nfs/dbraw/zinc/77/67/04/569776704.db2.gz BENMSCMVRRTJDL-JETITXFFSA-N 0 0 454.614 3.666 40 30 JHEBRN CCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 ZINC000100973943 569778283 /nfs/dbraw/zinc/77/82/83/569778283.db2.gz YHMXRNUNUQZQFZ-BBNBJWFKSA-N 0 0 452.941 3.735 40 30 JHEBRN C[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCc4ccc5c(c4)OCO5)o3)cc2)C1 ZINC000036627993 569778955 /nfs/dbraw/zinc/77/89/55/569778955.db2.gz PHGOTBNBDXLJLR-MRXNPFEDSA-N 0 0 480.546 3.975 40 30 JHEBRN CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl ZINC000036638749 569779636 /nfs/dbraw/zinc/77/96/36/569779636.db2.gz HOHCHHSNQVDYCF-DOWBCWJZSA-N 0 0 465.822 3.750 40 30 JHEBRN CCOc1ccc(N2C(=NC(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101309097 569791130 /nfs/dbraw/zinc/79/11/30/569791130.db2.gz AIGZJTPIXNCJMU-YMYHBSLRSA-N 0 0 464.996 3.583 40 30 JHEBRN Cc1cccc(C)c1N1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000101309924 569791227 /nfs/dbraw/zinc/79/12/27/569791227.db2.gz HFBQYFODMAIOCS-GGKZWNHUSA-N 0 0 464.996 3.637 40 30 JHEBRN Cc1cccc(C)c1N1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000101309920 569791237 /nfs/dbraw/zinc/79/12/37/569791237.db2.gz HFBQYFODMAIOCS-VDIKGSQVSA-N 0 0 464.996 3.637 40 30 JHEBRN 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C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc2c(c1)OCO2 ZINC000059523062 195409115 /nfs/dbraw/zinc/40/91/15/195409115.db2.gz JCWWWNFBAYGHSH-XLYGPQLRSA-N 0 0 460.512 3.721 40 30 JHEBRN Cc1ccccc1Cn1c(N=NCc2ccc(OCc3ccccc3)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000096306596 130057334 /nfs/dbraw/zinc/05/73/34/130057334.db2.gz QGNCFMCIVXIVSM-MUFRIFMGSA-N 0 0 494.555 3.805 40 30 JHEBRN C=CCN1C(=S)N(c2ccc(C(=O)OCC)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(F)cc1 ZINC000020168792 518852793 /nfs/dbraw/zinc/85/27/93/518852793.db2.gz SJTAPLJWAMZSAH-LJQANCHMSA-N 0 0 455.511 3.519 40 30 JHEBRN C=CCNC(=O)O[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc(-c5ccccc5)cc4)n3)CO[C@H]12 ZINC000005434034 518912464 /nfs/dbraw/zinc/91/24/64/518912464.db2.gz YYOZKXKJOBWRDJ-OLKYXYMISA-N 0 0 458.518 3.670 40 30 biogenic,in-vitro JHEBRN CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1 ZINC000009233286 519355520 /nfs/dbraw/zinc/35/55/20/519355520.db2.gz FBZXTCSDQCEXNH-ZEHQZHRVSA-N 0 0 483.659 3.767 40 30 JHEBRN 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JHEBRN Cc1c(N/N=C2/C(=O)N(c3ccccc3)N=C2c2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000011852398 525823607 /nfs/dbraw/zinc/82/36/07/525823607.db2.gz UFBCBQQPFSWGKZ-ZZIIXHQDSA-N 0 0 450.502 3.703 40 30 JHEBRN N#CCN(S(=O)(=O)c1ccc(Br)cc1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000019593661 526472023 /nfs/dbraw/zinc/47/20/23/526472023.db2.gz SOEXIENKBXWIKR-UHFFFAOYSA-N 0 0 465.350 3.505 40 30 JHEBRN N#Cc1nc(/C=C/c2ccc(F)cc2)oc1N1CCN(C(=O)COc2ccc(F)cc2)CC1 ZINC000036629028 526785762 /nfs/dbraw/zinc/78/57/62/526785762.db2.gz AWVMGQDAOWTTLA-XCVCLJGOSA-N 0 0 450.445 3.722 40 30 JHEBRN NC1=C(C(=O)OCc2ccccc2)[C@]2(C(=O)Nc3ccc(Br)cc32)C2=C(O1)C(=O)CCC2 ZINC000008767540 554668242 /nfs/dbraw/zinc/66/82/42/554668242.db2.gz LYXPUBKJZDBTFN-DEOSSOPVSA-N 0 0 495.329 3.590 40 30 JHEBRN N=C(NN=Cc1cccc([N+](=O)[O-])c1)S[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O ZINC000013303585 555374041 /nfs/dbraw/zinc/37/40/41/555374041.db2.gz GUKVDRNFCFQKDJ-XYJSHWMKSA-N 0 0 466.306 3.825 40 30 JHEBRN 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570189704 /nfs/dbraw/zinc/18/97/04/570189704.db2.gz HFNCETKLZQLWKE-CQSZACIVSA-N 0 0 472.339 3.934 40 30 JHEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(=O)OC)c2ccccc12 ZINC000409286412 570192600 /nfs/dbraw/zinc/19/26/00/570192600.db2.gz PZDCKFHSVKDJQA-UHFFFAOYSA-N 0 0 467.323 3.731 40 30 JHEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O[C@@H](C)C(=O)OC ZINC000409292432 570194293 /nfs/dbraw/zinc/19/42/93/570194293.db2.gz SXZWZJAGQBVSFN-ZDUSSCGKSA-N 0 0 488.338 3.553 40 30 JHEBRN COc1cccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1OCC(N)=O ZINC000409293142 570194638 /nfs/dbraw/zinc/19/46/38/570194638.db2.gz JHJANTCPQCVRIN-UHFFFAOYSA-N 0 0 468.469 3.565 40 30 JHEBRN CC(=O)Oc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] ZINC000409298691 570196039 /nfs/dbraw/zinc/19/60/39/570196039.db2.gz NVNIAZNBFMAZKR-UHFFFAOYSA-N 0 0 479.674 3.837 40 30 JHEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC)c([N+](=O)[O-])c1 ZINC000409305832 570197968 /nfs/dbraw/zinc/19/79/68/570197968.db2.gz OGMMIJGJZYFVKU-UHFFFAOYSA-N 0 0 461.272 3.529 40 30 JHEBRN COC(=O)COc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC ZINC000409306995 570198224 /nfs/dbraw/zinc/19/82/24/570198224.db2.gz SRHCRNSJLHFMLH-UHFFFAOYSA-N 0 0 494.729 3.563 40 30 JHEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OC(C)=O ZINC000409322298 570201387 /nfs/dbraw/zinc/20/13/87/570201387.db2.gz IVCWETKRDDCBKL-UHFFFAOYSA-N 0 0 458.312 3.928 40 30 JHEBRN C#CCOc1ccc([C@H]2C([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc1Br ZINC000408569407 570204414 /nfs/dbraw/zinc/20/44/14/570204414.db2.gz WQALNHLZUWPFOL-DEXHYYOUSA-N 0 0 482.334 3.516 40 30 JHEBRN C=CCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(C)cc2Br)cc2cc(Cl)ccc21 ZINC000408579103 570206391 /nfs/dbraw/zinc/20/63/91/570206391.db2.gz MQIUUNLTQPIUNL-UHFFFAOYSA-N 0 0 489.757 3.990 40 30 JHEBRN C=C1C[C@@H]2[C@]3(C)C=CC(=O)OC(C)(C)[C@@H]3C[C@H](OC(C)=O)[C@]2(C)[C@@H]2C(=O)O[C@H](C)C(=O)[C@]12C ZINC000252505275 291505706 /nfs/dbraw/zinc/50/57/06/291505706.db2.gz JFYYCQXZVIOBKU-YPADKRFVSA-N 0 0 458.551 3.555 40 30 biogenic,in-vitro JHEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc2c(c1)OCO2 ZINC000004789397 194399446 /nfs/dbraw/zinc/39/94/46/194399446.db2.gz ZYIYQHDZKJBLOP-NZCIYTFRSA-N 0 0 481.545 3.904 40 30 JHEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cc(OC)ccc1OC ZINC000004766672 194397562 /nfs/dbraw/zinc/39/75/62/194397562.db2.gz KDURLVCWLAKEBY-LMIFWLCCSA-N 0 0 483.561 3.803 40 30 JHEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000004766913 194397832 /nfs/dbraw/zinc/39/78/32/194397832.db2.gz LNFJWNBQGAWCKO-JVMOKEISSA-N 0 0 476.913 3.813 40 30 JHEBRN Cc1ccc(S(=O)(=O)N/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1 ZINC000059152432 195393156 /nfs/dbraw/zinc/39/31/56/195393156.db2.gz KTHQYBPEHVZZOW-FYJGNVAPSA-N 0 0 456.436 3.916 40 30 JHEBRN CC(C)(C)C(=O)[C@H]1[C@H](c2ccncc2)[C@@](C#N)(C(N)=O)[C@H]2C=Cc3cc(Br)ccc3N12 ZINC000012364920 518595551 /nfs/dbraw/zinc/59/55/51/518595551.db2.gz QZKMTHADUPLENL-ZSTWQFLISA-N 0 0 479.378 3.822 40 30 JHEBRN C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC1CCCC1)c1ccc(C)cc1 ZINC000013505742 518730172 /nfs/dbraw/zinc/73/01/72/518730172.db2.gz VIQXVEFNLSWGAH-DEOSSOPVSA-N 0 0 452.555 3.825 40 30 JHEBRN C=CCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCC1)c1ccccc1OCC ZINC000013506286 518731625 /nfs/dbraw/zinc/73/16/25/518731625.db2.gz AMKRZHACAWKFLF-QHCPKHFHSA-N 0 0 469.607 3.691 40 30 JHEBRN C=CCNc1nc(N2CCN(C(=O)c3ccco3)CC2)nc2c1C(=O)C[C@H](c1ccccc1)C2 ZINC000020801858 518963732 /nfs/dbraw/zinc/96/37/32/518963732.db2.gz PSJIQGVZWPBSSY-LJQANCHMSA-N 0 0 457.534 3.543 40 30 JHEBRN C=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)s1 ZINC000016008503 519089815 /nfs/dbraw/zinc/08/98/15/519089815.db2.gz JGUIYCNRGHSNOV-UHFFFAOYSA-N 0 0 468.626 3.642 40 30 JHEBRN C=CCn1c(Cc2ccc(Br)cc2)nnc1[S@@](=O)CC(=O)Nc1ccc(C)cc1 ZINC000035683074 519192370 /nfs/dbraw/zinc/19/23/70/519192370.db2.gz GJDCJHHICUIWQP-GDLZYMKVSA-N 0 0 473.396 3.872 40 30 JHEBRN C=CCn1c2nnc(SC[C@@H](O)COc3ccc4ccccc4c3)n2c2ccccc2c1=O ZINC000011328935 519273169 /nfs/dbraw/zinc/27/31/69/519273169.db2.gz VTNMOQSWXPMAAA-IBGZPJMESA-N 0 0 458.543 3.915 40 30 JHEBRN CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl ZINC000032639295 519861585 /nfs/dbraw/zinc/86/15/85/519861585.db2.gz IRIXRQQIMXTJSS-WBWGMUNBSA-N 0 0 451.795 3.504 40 30 JHEBRN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(Cl)c1 ZINC000033834262 519974287 /nfs/dbraw/zinc/97/42/87/519974287.db2.gz UMSQTXBRICKMLL-ORPRQENYSA-N 0 0 461.942 3.533 40 30 JHEBRN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OCC)c(OC)c1 ZINC000035898346 520210185 /nfs/dbraw/zinc/21/01/85/520210185.db2.gz RSMDGKHZUFIEGY-XDCJIHQESA-N 0 0 471.550 3.660 40 30 JHEBRN CCCCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@@H](C)C2 ZINC000020561613 520917585 /nfs/dbraw/zinc/91/75/85/520917585.db2.gz JOAPYTHYJLHCID-YTJPUZGESA-N 0 0 485.577 3.668 40 30 JHEBRN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)cc1OC ZINC000035898357 522237967 /nfs/dbraw/zinc/23/79/67/522237967.db2.gz YPZRZQWNTSDCTL-ABTLNGFYSA-N 0 0 471.550 3.659 40 30 JHEBRN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000033743115 522238310 /nfs/dbraw/zinc/23/83/10/522238310.db2.gz YXKPYDKWPRTDEF-ABTLNGFYSA-N 0 0 471.550 3.659 40 30 JHEBRN COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1cccc(OC)c1 ZINC000036037431 522884984 /nfs/dbraw/zinc/88/49/84/522884984.db2.gz UHACTSFCGPUNLY-HBGVWJBISA-N 0 0 467.543 3.690 40 30 JHEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1cccs1 ZINC000020561193 523944583 /nfs/dbraw/zinc/94/45/83/523944583.db2.gz UTJUYUKLDGXRQS-OFSQETHSSA-N 0 0 481.570 3.983 40 30 JHEBRN COc1ccccc1-c1cnnc(N=NCc2cc(OC)c(OC(C)=O)cc2Br)n1 ZINC000015015897 524277386 /nfs/dbraw/zinc/27/73/86/524277386.db2.gz RGCHSLNUOXUFMB-LSHDLFTRSA-N 0 0 472.299 3.690 40 30 JHEBRN COc1ccc(NS(=O)(=O)c2ccc(N=NCc3ccc4c(c3)OCCO4)c([N+](=O)[O-])c2)cc1 ZINC000009539582 524691328 /nfs/dbraw/zinc/69/13/28/524691328.db2.gz WYAXDHJGOUPKMD-OEAKJJBVSA-N 0 0 484.490 3.621 40 30 JHEBRN C[C@@H]1CN(C(=O)c2cccc(OC(F)F)c2)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1 ZINC000033502803 524875389 /nfs/dbraw/zinc/87/53/89/524875389.db2.gz QCGVORJTJOKBCN-FRDGFDPKSA-N 0 0 469.535 3.804 40 30 JHEBRN Cc1ccccc1C(=O)Oc1ccc2ccccc2c1/C=N/Nc1nnc(C(C)(C)C)c(=O)n1N ZINC000022079108 525064968 /nfs/dbraw/zinc/06/49/68/525064968.db2.gz FLLJSRNQONCEJF-RWPZCVJISA-N 0 0 470.533 3.776 40 30 JHEBRN COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC ZINC000015228494 525389949 /nfs/dbraw/zinc/38/99/49/525389949.db2.gz IHDHXQDUWUNWQL-KFSOKAEPSA-N 0 0 479.529 3.785 40 30 JHEBRN Cc1ccc(C(=O)C[C@@H]2SC(N=Nc3csc(=O)[nH]3)N(Cc3ccco3)C2=O)cc1C ZINC000016807519 526049862 /nfs/dbraw/zinc/04/98/62/526049862.db2.gz QRCMRWKZUSMYMA-OVJLLXBISA-N 0 0 456.549 3.739 40 30 JHEBRN O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1 ZINC000032635313 526605167 /nfs/dbraw/zinc/60/51/67/526605167.db2.gz ABFAYIBGMXZNSX-QVYPKILJSA-N 0 0 452.960 3.713 40 30 JHEBRN O=C(C[C@H]1SC(N=Nc2csc(=O)[nH]2)N(Cc2ccco2)C1=O)c1ccc(Cl)cc1 ZINC000016807525 527184723 /nfs/dbraw/zinc/18/47/23/527184723.db2.gz CEIHOMLIZWHMQN-SAZKUCFMSA-N 0 0 462.940 3.776 40 30 JHEBRN COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@@H](c2ccc(C(C)C)cc2)Nc2nnnn21 ZINC000001438452 553972124 /nfs/dbraw/zinc/97/21/24/553972124.db2.gz BSNPIKQGJTXDSR-GOSISDBHSA-N 0 0 482.338 3.993 40 30 JHEBRN Cc1ccc(S(=O)(=O)OC[C@@H]2CC=CC[C@H]2COS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001709867 553984371 /nfs/dbraw/zinc/98/43/71/553984371.db2.gz IJTLQNHNJKDWSK-PMACEKPBSA-N 0 0 450.578 3.997 40 30 JHEBRN CCN(CC)S(=O)(=O)c1ccc(N=NCc2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)nc1 ZINC000008826373 554716104 /nfs/dbraw/zinc/71/61/04/554716104.db2.gz PKBJLRYEQYZXOR-MFKUBSTISA-N 0 0 497.533 3.686 40 30 JHEBRN CCCCOc1ccc(N2C(=O)C[C@H](SC(=N)NN=Cc3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000013303589 555374021 /nfs/dbraw/zinc/37/40/21/555374021.db2.gz LFPVBXGNPLFRTI-OEBVFIGYSA-N 0 0 469.523 3.697 40 30 JHEBRN COc1ccc(NS(=O)(=O)c2ccc(N=NCc3ccc(OC)cc3OC)c([N+](=O)[O-])c2)cc1 ZINC000009613273 555448471 /nfs/dbraw/zinc/44/84/71/555448471.db2.gz RUBISEUJXOQOEA-OEAKJJBVSA-N 0 0 486.506 3.867 40 30 JHEBRN C=CCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1 ZINC000013506377 555471272 /nfs/dbraw/zinc/47/12/72/555471272.db2.gz WWKXWPBSEPHBIC-QFIPXVFZSA-N 0 0 457.571 3.822 40 30 JHEBRN C#CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OCc3ccccc3C)c(OC)c1)CC(=O)N2 ZINC000013567343 555504660 /nfs/dbraw/zinc/50/46/60/555504660.db2.gz WSDJYPFWHCKPQM-SFHVURJKSA-N 0 0 461.543 3.865 40 30 JHEBRN C#CCOc1c(Br)cc([C@@H]2NC(=S)N=C(C)C2C(=O)OC(C)(C)C)cc1OC ZINC000013915366 555646968 /nfs/dbraw/zinc/64/69/68/555646968.db2.gz CQJYVEIRGOMVDB-INIZCTEOSA-N 0 0 467.385 3.604 40 30 JHEBRN Cc1cc(C)c2cc(C#N)c(N3CCCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)nc2c1 ZINC000020151366 555668237 /nfs/dbraw/zinc/66/82/37/555668237.db2.gz JFSFCFICPJKTDR-UHFFFAOYSA-N 0 0 465.535 3.533 40 30 JHEBRN CCOc1ccc([C@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1 ZINC000020176409 555682204 /nfs/dbraw/zinc/68/22/04/555682204.db2.gz MOVVIJGIZDVNGR-YTJPUZGESA-N 0 0 485.577 3.667 40 30 JHEBRN CCCCCN1c2ccccc2[C@]2(C1=O)C(C(=O)OCC)=C(N)OC1=C2C(=O)CC(C)(C)C1 ZINC000010326325 555685142 /nfs/dbraw/zinc/68/51/42/555685142.db2.gz WWTAMUMMEMEZRG-AREMUKBSSA-N 0 0 452.551 3.868 40 30 JHEBRN CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)OCC)=C(N)OC1=C2C(=O)C[C@H](c2ccccc2)C1 ZINC000010339253 555693514 /nfs/dbraw/zinc/69/35/14/555693514.db2.gz NCLWEJQKZZTROO-JMQGSBJISA-N 0 0 472.541 3.845 40 30 JHEBRN CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)OCC)=C(N)OC1=C2C(=O)C[C@@H](c2ccccc2)C1 ZINC000010339250 555693525 /nfs/dbraw/zinc/69/35/25/555693525.db2.gz NCLWEJQKZZTROO-KWMCUTETSA-N 0 0 472.541 3.845 40 30 JHEBRN C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)NC1CCCC1 ZINC000014134160 555702525 /nfs/dbraw/zinc/70/25/25/555702525.db2.gz OZAWZPIEOFNXFA-UHFFFAOYSA-N 0 0 468.410 3.852 40 30 JHEBRN O=C(/N=C1\c2ccccc2CN1c1ccc(F)c(F)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000012562787 556057306 /nfs/dbraw/zinc/05/73/06/556057306.db2.gz JWBZZNVICSVYLF-ZZIIXHQDSA-N 0 0 497.523 3.593 40 30 JHEBRN CCN(CC)c1ccc(C=C2CCC(=CN=Nc3ncnc(N)c3[N+](=O)[O-])C2N2CCOCC2)cc1 ZINC000012576633 556076069 /nfs/dbraw/zinc/07/60/69/556076069.db2.gz OJEDTEMRQPQHJP-XRGDGHGBSA-N 0 0 492.584 3.675 40 30 JHEBRN CCOc1ccc(N2C(=O)C[C@H](SC(=N)NN=Cc3ccc(Br)cc3)C2=O)cc1 ZINC000017750738 556265875 /nfs/dbraw/zinc/26/58/75/556265875.db2.gz DMUDFUIOTUVFDK-FZJZADEZSA-N 0 0 475.368 3.771 40 30 JHEBRN COc1ccc2cc(C#N)c(N3CCN(C(=O)c4ccc(Br)cc4)CC3)nc2c1 ZINC000018167025 556297362 /nfs/dbraw/zinc/29/73/62/556297362.db2.gz DZWZOXBDNOAXTE-UHFFFAOYSA-N 0 0 451.324 3.840 40 30 JHEBRN O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl ZINC000032505135 556439198 /nfs/dbraw/zinc/43/91/98/556439198.db2.gz VJIPVEWCOHVQEK-XWGOGYMWSA-N 0 0 455.388 3.838 40 30 JHEBRN Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2C(F)(F)F)c1 ZINC000032505091 556439216 /nfs/dbraw/zinc/43/92/16/556439216.db2.gz BEZKGQYANIRBMX-JKNLUAKBSA-N 0 0 468.522 3.858 40 30 JHEBRN Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Br)c2)c1 ZINC000032504985 556439228 /nfs/dbraw/zinc/43/92/28/556439228.db2.gz GMZSQHNPLZZFMW-QNWGQDPCSA-N 0 0 479.421 3.602 40 30 JHEBRN Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Br)c2)c1 ZINC000032504989 556439237 /nfs/dbraw/zinc/43/92/37/556439237.db2.gz GMZSQHNPLZZFMW-SCQYRGFBSA-N 0 0 479.421 3.602 40 30 JHEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2C(F)(F)F)cc1 ZINC000032505028 556439239 /nfs/dbraw/zinc/43/92/39/556439239.db2.gz NXGCOTZWBCINPG-JKNLUAKBSA-N 0 0 484.521 3.558 40 30 JHEBRN COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl ZINC000032505185 556439483 /nfs/dbraw/zinc/43/94/83/556439483.db2.gz ZGSUCKJPRFKYNT-VLWKVARASA-N 0 0 485.414 3.846 40 30 JHEBRN Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(C(F)(F)F)c2)c1 ZINC000032506407 556439793 /nfs/dbraw/zinc/43/97/93/556439793.db2.gz UQQWZYSMGWDJAG-JKNLUAKBSA-N 0 0 468.522 3.858 40 30 JHEBRN Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)c(F)c2)cc1 ZINC000032507489 556441576 /nfs/dbraw/zinc/44/15/76/556441576.db2.gz JVZOANWXCBUJKQ-QVYPKILJSA-N 0 0 452.960 3.632 40 30 JHEBRN O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 ZINC000032507565 556441758 /nfs/dbraw/zinc/44/17/58/556441758.db2.gz WGMRYCMQNHBZBN-TUBZRUKKSA-N 0 0 488.484 3.568 40 30 JHEBRN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCCO2 ZINC000032604056 556450091 /nfs/dbraw/zinc/45/00/91/556450091.db2.gz BTSXEAYDJFJMLM-UHFFFAOYSA-N 0 0 452.536 3.935 40 30 JHEBRN O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl ZINC000032634314 556455304 /nfs/dbraw/zinc/45/53/04/556455304.db2.gz NDWUBJHKFWOHDH-QHJFLYIHSA-N 0 0 471.387 3.674 40 30 JHEBRN O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl ZINC000032635044 556456562 /nfs/dbraw/zinc/45/65/62/556456562.db2.gz ITJWPGNPPJTYCZ-YGEWYJIPSA-N 0 0 471.387 3.674 40 30 JHEBRN CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl ZINC000032639292 556457936 /nfs/dbraw/zinc/45/79/36/556457936.db2.gz IRIXRQQIMXTJSS-INGRWJPNSA-N 0 0 451.795 3.504 40 30 JHEBRN C/C1=C/CC(=O)O[C@]23C(=O)N[C@H](Cc4ccccc4)[C@@H]2[C@H](C)[C@]2(C)O[C@@H]2[C@@H]3/C=C/C[C@@H](C)C1=O ZINC000256333355 560041992 /nfs/dbraw/zinc/04/19/92/560041992.db2.gz XNIXILZHFOBLTQ-DNHCGORXSA-N 0 0 463.574 3.551 40 30 biogenic,in-vitro JHEBRN C=CC(C)(C)c1[nH]cnc1C=C1NC(=O)[C@@H]2C[C@]3(C(C)(C)C=C)c4ccccc4N[C@@H]3N2C1=O ZINC000035269575 560086827 /nfs/dbraw/zinc/08/68/27/560086827.db2.gz YOEIOWQHMDDCDD-QCOHQDMGSA-N 0 0 457.578 3.847 40 30 biogenic,in-vitro JHEBRN Fc1ccc(COc2ccccc2CN=Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc1 ZINC000059418367 569603254 /nfs/dbraw/zinc/60/32/54/569603254.db2.gz OPNBLWXEMKVDHH-MTDXEUNCSA-N 0 0 491.571 3.863 40 30 JHEBRN C=CCOc1c(I)cc(/C=C2/N=C(C)OC2=O)cc1I ZINC000059484386 569605038 /nfs/dbraw/zinc/60/50/38/569605038.db2.gz ZBOMUVIDOQCBSN-KPKJPENVSA-N 0 0 495.054 3.777 40 30 JHEBRN COc1ccc([C@@H]2[C@@H](C(=O)c3cccc(OC)c3)N3c4ccccc4C=C[C@@H]3[C@@]2(C#N)C(N)=O)cc1 ZINC000033821830 569635690 /nfs/dbraw/zinc/63/56/90/569635690.db2.gz FSDQMRLYHLHGGW-NANFOGFDSA-N 0 0 479.536 3.950 40 30 JHEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000034771666 569659045 /nfs/dbraw/zinc/65/90/45/569659045.db2.gz RRTKZAQCWCZBMI-VOZBZGINSA-N 0 0 451.441 3.882 40 30 JHEBRN C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000070692332 569695837 /nfs/dbraw/zinc/69/58/37/569695837.db2.gz JNTPTHFPUSDLKD-FZWJYWERSA-N 0 0 472.582 3.680 40 30 JHEBRN CCCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000096007031 569731753 /nfs/dbraw/zinc/73/17/53/569731753.db2.gz DGYSDXLCLKPUBR-WEIJHANHSA-N 0 0 486.605 3.870 40 30 JHEBRN Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)C(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000101055915 569780617 /nfs/dbraw/zinc/78/06/17/569780617.db2.gz RMJHQIYTIIHQQV-YKVUNADCSA-N 0 0 459.431 3.713 40 30 JHEBRN COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)COc4ccc(F)cc4)CC3)o2)cc1 ZINC000036628728 569779146 /nfs/dbraw/zinc/77/91/46/569779146.db2.gz BATIBCNTIHSQFQ-NYYWCZLTSA-N 0 0 462.481 3.592 40 30 JHEBRN Cc1cccc(OCC(=O)N2CCN(c3oc(/C=C/c4ccc([N+](=O)[O-])cc4)nc3C#N)CC2)c1 ZINC000036628815 569779170 /nfs/dbraw/zinc/77/91/70/569779170.db2.gz URDVEZAPQZJDPK-JXMROGBWSA-N 0 0 473.489 3.661 40 30 JHEBRN COc1cc(C(=O)N2CCN(c3oc(/C=C/c4ccccc4)nc3C#N)CC2)cc(OC)c1OC ZINC000036628616 569779179 /nfs/dbraw/zinc/77/91/79/569779179.db2.gz QLAPEYAAGGOMGT-MDZDMXLPSA-N 0 0 474.517 3.705 40 30 JHEBRN COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)COc4ccc(F)cc4)CC3)o2)cc1OC ZINC000036628994 569779253 /nfs/dbraw/zinc/77/92/53/569779253.db2.gz HVKBIYNDSURLIA-ONNFQVAWSA-N 0 0 492.507 3.601 40 30 JHEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)ccc2C)cc1 ZINC000101303235 569790617 /nfs/dbraw/zinc/79/06/17/569790617.db2.gz NTJBPWACUZEZDW-FZVFMAQTSA-N 0 0 464.996 3.501 40 30 JHEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)ccc2C)cc1OC ZINC000101303561 569790753 /nfs/dbraw/zinc/79/07/53/569790753.db2.gz HGUIWUDMXSSBJY-QSXARVNPSA-N 0 0 495.022 3.510 40 30 JHEBRN COc1ccc(Cl)cc1N1/C(=N\C(=O)CCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000101307440 569791030 /nfs/dbraw/zinc/79/10/30/569791030.db2.gz OSVSZCXVCDXOKE-DGJSXLQFSA-N 0 0 464.996 3.583 40 30 JHEBRN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1)c1ccccc1 ZINC000101315601 569792594 /nfs/dbraw/zinc/79/25/94/569792594.db2.gz LJEADAYZJIPPOT-QWCNIOESSA-N 0 0 456.467 3.500 40 30 JHEBRN CCN(CC)c1ccc(N2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 ZINC000101319121 569793263 /nfs/dbraw/zinc/79/32/63/569793263.db2.gz BEUXWEDQICGQBP-BEXULBFXSA-N 0 0 471.648 3.685 40 30 JHEBRN Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N/N=C(/C(=O)c1ccccc1)c1ccccc1 ZINC000102971803 569830405 /nfs/dbraw/zinc/83/04/05/569830405.db2.gz DMPCUYOABLIBQG-XTCLZLMSSA-N 0 0 480.615 3.819 40 30 JHEBRN CCNC(=S)N/N=C/c1cc(OC)c(OCC(=O)Nc2ccc(C)cc2)cc1Br ZINC000106113039 569853759 /nfs/dbraw/zinc/85/37/59/569853759.db2.gz CQTJQBPASDHUQQ-FOKLQQMPSA-N 0 0 479.400 3.602 40 30 JHEBRN CCNC(=S)N/N=C/c1cc(OC)c(OCc2cccc([N+](=O)[O-])c2)cc1Br ZINC000108034729 569858365 /nfs/dbraw/zinc/85/83/65/569858365.db2.gz KXYFFASTPVMVNB-UFFVCSGVSA-N 0 0 467.345 3.763 40 30 JHEBRN C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1OCC ZINC000108979022 569860170 /nfs/dbraw/zinc/86/01/70/569860170.db2.gz TUFDAQDZPKNJLC-UHFFFAOYSA-N 0 0 495.605 3.575 40 30 JHEBRN CCNC(=S)N/N=C/c1cc(I)c(OCc2cccc(F)c2)c(OC)c1 ZINC000109024927 569860309 /nfs/dbraw/zinc/86/03/09/569860309.db2.gz JQDSFURQDFRSSR-LSHDLFTRSA-N 0 0 487.338 3.836 40 30 JHEBRN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000137472549 569864952 /nfs/dbraw/zinc/86/49/52/569864952.db2.gz ASZVMJSYURIZMD-VTGFDGEISA-N 0 0 470.522 3.858 40 30 JHEBRN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1coc2ccccc2c1=O ZINC000137576701 569864972 /nfs/dbraw/zinc/86/49/72/569864972.db2.gz VCPCJKKYEPENLL-RUGRQLENSA-N 0 0 479.529 3.748 40 30 JHEBRN COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2ccccc2OC)cc1 ZINC000148930127 569867950 /nfs/dbraw/zinc/86/79/50/569867950.db2.gz APDHGAAYYSFOAT-UHFFFAOYSA-N 0 0 465.531 3.604 40 30 JHEBRN CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)ccc1OCc1ccccc1C#N ZINC000205755585 569874234 /nfs/dbraw/zinc/87/42/34/569874234.db2.gz HJRRTIBUJJZGFF-RGVLZGJSSA-N 0 0 452.488 3.745 40 30 JHEBRN C#CCOc1c(/C=C2/SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(Br)cc1OC ZINC000205792474 569874391 /nfs/dbraw/zinc/87/43/91/569874391.db2.gz DIRORLUTUZESID-GZTJUZNOSA-N 0 0 493.379 3.519 40 30 JHEBRN C=CCNC(=S)N1[C@H](CC(=O)Nc2ccc(Oc3ccccc3)cc2)C(=O)N[C@H]2CCCC[C@@H]21 ZINC000222123753 569883855 /nfs/dbraw/zinc/88/38/55/569883855.db2.gz YFTWRVRQHXXSJK-RJGXRXQPSA-N 0 0 478.618 3.980 40 30 JHEBRN CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C4(C#N)CC4)cc3)CC2)cc1C ZINC000222580200 569886247 /nfs/dbraw/zinc/88/62/47/569886247.db2.gz DKOCZYBTPSYFGU-UHFFFAOYSA-N 0 0 467.591 3.988 40 30 JHEBRN C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCCOc2ccc(C)c(C)c2)S1(=O)=O ZINC000224587795 569949691 /nfs/dbraw/zinc/94/96/91/569949691.db2.gz CLPOSGIMYFMBOL-UHFFFAOYSA-N 0 0 486.590 3.583 40 30 JHEBRN COCc1cc(C)n(CC(=O)Nc2ccc(I)cc2C(C)C)c(=O)c1C#N ZINC000408599930 569968310 /nfs/dbraw/zinc/96/83/10/569968310.db2.gz OXEWSMIJBWJBNF-UHFFFAOYSA-N 0 0 479.318 3.542 40 30 JHEBRN COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCOC(C)C)ccc1O ZINC000408702613 570022687 /nfs/dbraw/zinc/02/26/87/570022687.db2.gz LUBRWOXHQYWJTM-NRFANRHFSA-N 0 0 470.478 3.702 40 30 JHEBRN COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C4(C#N)CC4)cc3)C2)cc1C ZINC000226084871 570036803 /nfs/dbraw/zinc/03/68/03/570036803.db2.gz YPHWNIOCECSCAS-GOSISDBHSA-N 0 0 453.564 3.598 40 30 JHEBRN COC(=O)C1=C(C)N(c2ccccc2)C(=Cc2ccc(CNC(=O)C(=O)Nc3ccc(C)cc3)o2)C1=O ZINC000408834408 570053012 /nfs/dbraw/zinc/05/30/12/570053012.db2.gz ZDPXNKGVRJJKMT-HZHRSRAPSA-N 0 0 499.523 3.720 40 30 JHEBRN CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(CN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1 ZINC000408900234 570068291 /nfs/dbraw/zinc/06/82/91/570068291.db2.gz UICRWYRWQLFGMB-LPYMAVHISA-N 0 0 499.461 3.675 40 30 JHEBRN C=CCOc1c(Br)cc(C=C2C(=O)NC(=S)N(CC=C)C2=O)cc1Br ZINC000408903170 570069746 /nfs/dbraw/zinc/06/97/46/570069746.db2.gz QGZHBUGZQQLFBE-XFFZJAGNSA-N 0 0 486.185 3.589 40 30 JHEBRN C=CCc1cc(C=C2C(=O)NC(=S)N(C)C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1 ZINC000408913587 570074152 /nfs/dbraw/zinc/07/41/52/570074152.db2.gz MGSUXNBULFAILH-XDHOZWIPSA-N 0 0 481.530 3.558 40 30 JHEBRN Cc1cc([N+](=O)[O-])c(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)cc1C ZINC000408918024 570076036 /nfs/dbraw/zinc/07/60/36/570076036.db2.gz FFYWBRPCNTXCFP-ZCOIRKDISA-N 0 0 452.466 3.961 40 30 JHEBRN CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](c2ccc(F)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000252515832 570082836 /nfs/dbraw/zinc/08/28/36/570082836.db2.gz NXMYPKUHWMEVAE-WAOWUJCRSA-N 0 0 453.919 3.881 40 30 JHEBRN CC/N=C1\S/C(=C\c2cc(Br)c(I)o2)C(=O)N1CC ZINC000408952810 570084346 /nfs/dbraw/zinc/08/43/46/570084346.db2.gz NAHRLRPQACGQQG-XQQMVEHLSA-N 0 0 455.115 3.959 40 30 JHEBRN CCN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)SC1=Nc1ccc(Br)cc1 ZINC000408963728 570086903 /nfs/dbraw/zinc/08/69/03/570086903.db2.gz OTMYEEMGVGKUQM-BPHBXOPHSA-N 0 0 460.353 3.937 40 30 JHEBRN COc1cc(CN=Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)cc(OC)c1O ZINC000408978392 570090387 /nfs/dbraw/zinc/09/03/87/570090387.db2.gz ZGIXMRBKOHTXBV-AFUMVMLFSA-N 0 0 467.505 3.913 40 30 JHEBRN CCOC(=O)C1C(c2ccccc2)=NC(=O)N[C@@H]1c1cc(Br)c(OCC#N)c(OC)c1 ZINC000408985502 570092120 /nfs/dbraw/zinc/09/21/20/570092120.db2.gz MLJOQDWLFJVVDX-LJQANCHMSA-N 0 0 486.322 3.688 40 30 JHEBRN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(OCC(=O)OC)c(OC)c2)C1=O ZINC000408996745 570095437 /nfs/dbraw/zinc/09/54/37/570095437.db2.gz JRPKTTQRGZMBEY-UYRXBGFRSA-N 0 0 469.515 3.791 40 30 JHEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(O)c(OCC)c2)C1=O ZINC000409052548 570110419 /nfs/dbraw/zinc/11/04/19/570110419.db2.gz UUJLQLMQKIFKAT-UYRXBGFRSA-N 0 0 453.516 3.961 40 30 JHEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(OC)c(OC)cc2OC)C1=O ZINC000409053136 570110612 /nfs/dbraw/zinc/11/06/12/570110612.db2.gz XTLMVXLFRCFFEN-UNOMPAQXSA-N 0 0 469.515 3.574 40 30 JHEBRN COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(OC)c2)C1=O ZINC000409066872 570116767 /nfs/dbraw/zinc/11/67/67/570116767.db2.gz CWYYYTYORJUJOF-HXJASHHUSA-N 0 0 452.488 3.744 40 30 JHEBRN COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(OC)c2)C1=O ZINC000409066877 570116770 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468.487 3.533 40 30 JHEBRN COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccccc3C#N)cc2)C1=O ZINC000409241549 570182126 /nfs/dbraw/zinc/18/21/26/570182126.db2.gz OIQLDYPZIPFUPM-OEAKJJBVSA-N 0 0 482.496 3.677 40 30 JHEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c(I)c1 ZINC000409276148 570189868 /nfs/dbraw/zinc/18/98/68/570189868.db2.gz OEALTECZCICCIO-UHFFFAOYSA-N 0 0 498.118 3.914 40 30 JHEBRN C=CCOc1c(/C=C2\SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cccc1OC ZINC000408536218 570190294 /nfs/dbraw/zinc/19/02/94/570190294.db2.gz YSUUZTMTPOEKOF-XLNRJJMWSA-N 0 0 493.585 3.645 40 30 JHEBRN C#CCOc1c(OCC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] ZINC000409279431 570190683 /nfs/dbraw/zinc/19/06/83/570190683.db2.gz IUKUJUWECCYKAJ-UHFFFAOYSA-N 0 0 485.294 3.669 40 30 JHEBRN C#CCOc1c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] ZINC000409279193 570190699 /nfs/dbraw/zinc/19/06/99/570190699.db2.gz GXOWTDTYUUPBSG-UHFFFAOYSA-N 0 0 455.268 3.524 40 30 JHEBRN CCOC(=O)COc1ccc(Cl)cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O 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OAWTXGOJCQAXDT-DJKKODMXSA-N 0 0 492.189 3.937 40 30 JHEBRN CCN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(OCC(=O)NC)c(OC)c2)C2=C1CCCC2=O ZINC000016681476 521541387 /nfs/dbraw/zinc/54/13/87/521541387.db2.gz GTOJYWRIBOTQCS-UHFFFAOYSA-N 0 0 472.969 3.907 40 30 JHEBRN CCCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N/c1ccccc1OC ZINC000009442940 521700911 /nfs/dbraw/zinc/70/09/11/521700911.db2.gz XEUAYGKGYFTNNU-RSTPCFTMSA-N 0 0 472.523 3.982 40 30 JHEBRN CN(C)c1ccc(C=NN=c2nc3[nH]onc-3nc2Nc2ccc(Br)cc2)cc1[N+](=O)[O-] ZINC000033749512 522135149 /nfs/dbraw/zinc/13/51/49/522135149.db2.gz KQSOZIDAEBGNMP-FBHDLOMBSA-N 0 0 498.301 3.939 40 30 JHEBRN COc1cc(OC)c(N2C(=NC(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl ZINC000032505889 522796641 /nfs/dbraw/zinc/79/66/41/522796641.db2.gz LDTJGRAJWPJEJN-QSXARVNPSA-N 0 0 495.022 3.510 40 30 JHEBRN COc1ccc(/C(C)=N/N=C2/NC(=O)C[C@@H](C(=O)Nc3ccc(Br)cc3)S2)cc1 ZINC000009059258 523362019 /nfs/dbraw/zinc/36/20/19/523362019.db2.gz FFSDIHBRJGZLFS-KZKMUKRCSA-N 0 0 475.368 3.798 40 30 JHEBRN COCCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N\c1ccc(C)cc1 ZINC000009439102 523806758 /nfs/dbraw/zinc/80/67/58/523806758.db2.gz WWRPYVDZSMGKQS-ZABCRHKISA-N 0 0 472.523 3.519 40 30 JHEBRN Cc1ccc(NC(=O)CC2S/C(=N/N=C3/C(=O)Nc4ccccc43)N(c3ccc(O)cc3)C2=O)cc1 ZINC000016712593 525090103 /nfs/dbraw/zinc/09/01/03/525090103.db2.gz HOFPWGGFKZHAFN-GTLBZQCRSA-N 0 0 499.552 3.890 40 30 JHEBRN O=C(C[C@H]1SC(N=Nc2csc(=O)[nH]2)N(Cc2ccco2)C1=O)Nc1ccc(Cl)cc1 ZINC000009244435 527185098 /nfs/dbraw/zinc/18/50/98/527185098.db2.gz RSJXAQBGWJZTAC-OWBBVQPASA-N 0 0 477.955 3.532 40 30 JHEBRN O=C(Cc1ccccc1Cl)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 ZINC000032503999 527284785 /nfs/dbraw/zinc/28/47/85/527284785.db2.gz LOSQGGCIOYPDPB-OLRZEJHZSA-N 0 0 469.415 3.833 40 30 JHEBRN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000002806131 554356765 /nfs/dbraw/zinc/35/67/65/554356765.db2.gz ZAZVCFATRGNQGW-ORPRQENYSA-N 0 0 488.562 3.504 40 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TVOVMRJHMUWHRA-CGFYVLSTSA-N 0 0 460.421 3.736 40 30 JHEBRN CCOc1ccc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1 ZINC000009672773 521265747 /nfs/dbraw/zinc/26/57/47/521265747.db2.gz BQNRIBQVVXMGTH-LVWPNOBMSA-N 0 0 487.618 3.995 40 30 JHEBRN CCc1cccc(OCC(=O)N2C[C@@H](C)S/C2=N\c2cccc(S(=O)(=O)N(C)C)c2)c1 ZINC000014580627 521775672 /nfs/dbraw/zinc/77/56/72/521775672.db2.gz BDJWSGXNSCEYAY-KJXVGZKYSA-N 0 0 461.609 3.530 40 30 JHEBRN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000035898331 522238790 /nfs/dbraw/zinc/23/87/90/522238790.db2.gz YKUNGWPTQJSVOV-RWEYRTKBSA-N 0 0 456.495 3.550 40 30 JHEBRN COCC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1/N=C(\C)c1ccc(OC(F)F)cc1 ZINC000015912668 522831657 /nfs/dbraw/zinc/83/16/57/522831657.db2.gz RLJBUTWRHBGJIS-QBQKUEAFSA-N 0 0 488.516 3.968 40 30 JHEBRN COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(OC)c1 ZINC000036053463 522885121 /nfs/dbraw/zinc/88/51/21/522885121.db2.gz UEEFPPJAORYZBD-ZTCOLXNVSA-N 0 0 491.540 3.638 40 30 JHEBRN COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1cccc(F)c1 ZINC000019857975 522885386 /nfs/dbraw/zinc/88/53/86/522885386.db2.gz NTZSCVBZMHMKHB-YSSFQJQWSA-N 0 0 455.507 3.821 40 30 JHEBRN COC(=O)CCCCCCCC(=O)OCC#CC#CCOC(=O)CCCCCCCC(=O)OC ZINC000005124969 522985415 /nfs/dbraw/zinc/98/54/15/522985415.db2.gz XMFAZAXTKGTDOY-UHFFFAOYSA-N 0 0 478.582 3.887 40 30 JHEBRN COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)o2)cc1 ZINC000036628731 523409151 /nfs/dbraw/zinc/40/91/51/523409151.db2.gz IKHWWXJXVVUPNT-NYYWCZLTSA-N 0 0 459.462 3.596 40 30 JHEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Cl)c2Cl)cc1 ZINC000032506576 523886532 /nfs/dbraw/zinc/88/65/32/523886532.db2.gz ARAQPBBBWFKSPN-WDQZEOHESA-N 0 0 485.414 3.846 40 30 JHEBRN Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2)cc1 ZINC000032506774 524244228 /nfs/dbraw/zinc/24/42/28/524244228.db2.gz SVGKGNMBHCZZHT-QNWGQDPCSA-N 0 0 479.421 3.602 40 30 JHEBRN Cc1ccccc1NC(=O)C(C#N)=c1sc(=Cc2cccc([N+](=O)[O-])c2)c(=O)n1-c1ccccc1 ZINC000016779044 525041013 /nfs/dbraw/zinc/04/10/13/525041013.db2.gz VJNHXAMXDXRAPG-UDHMRXHWSA-N 0 0 482.521 3.907 40 30 JHEBRN Cc1ccc(Nc2nc(N=NCc3ccc(Br)cc3)nc(N3CCOCC3)n2)cc1 ZINC000015133342 525326500 /nfs/dbraw/zinc/32/65/00/525326500.db2.gz WYPNQJXTYAKYNO-OEAKJJBVSA-N 0 0 468.359 3.969 40 30 JHEBRN Cc1ccc(C(=O)C[C@H]2SC(N=Nc3csc(=O)[nH]3)N(Cc3ccco3)C2=O)cc1C ZINC000016807521 526051138 /nfs/dbraw/zinc/05/11/38/526051138.db2.gz QRCMRWKZUSMYMA-OCLJWFPGSA-N 0 0 456.549 3.739 40 30 JHEBRN O=C(Cc1ccc(Cl)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1 ZINC000032507473 527221147 /nfs/dbraw/zinc/22/11/47/527221147.db2.gz ULAKFTNYVQFJAX-JLBSRVSVSA-N 0 0 473.378 3.977 40 30 JHEBRN O=C(Cc1ccc(Cl)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 ZINC000032506747 527221395 /nfs/dbraw/zinc/22/13/95/527221395.db2.gz IEPHAFFLRWIVOW-JFOZHCFESA-N 0 0 499.839 3.947 40 30 JHEBRN CC[C@H](C)[C@H](NS(=O)(=O)c1cccc2ccccc21)C(=O)N[C@H](C=O)Cc1c[nH]c2ccccc12 ZINC000001539711 553977940 /nfs/dbraw/zinc/97/79/40/553977940.db2.gz FFPHAWVFZQFOJA-JCWFFFCVSA-N 0 0 491.613 3.941 40 30 JHEBRN COc1cc(OCc2ccccc2)ccc1/C=N/N1CC(=O)N2Cc3[nH]c4ccccc4c3C[C@@H]2C1=O ZINC000002093544 554037191 /nfs/dbraw/zinc/03/71/91/554037191.db2.gz XQDDBEJMLHESFY-ZLLCIIDXSA-N 0 0 494.551 3.885 40 30 JHEBRN C[C@@H]1CCc2c(C#N)c(NC(=S)NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)sc2C1 ZINC000014276434 555783655 /nfs/dbraw/zinc/78/36/55/555783655.db2.gz JRBGHIOIXFOOLB-CYBMUJFWSA-N 0 0 485.591 3.616 40 30 JHEBRN CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(I)c1O ZINC000014408816 555809471 /nfs/dbraw/zinc/80/94/71/555809471.db2.gz PKCRDHXZTNBULH-CAOOACKPSA-N 0 0 472.195 3.658 40 30 JHEBRN C=CCNC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000015609426 555918666 /nfs/dbraw/zinc/91/86/66/555918666.db2.gz FABKYHZRJSSILM-UHFFFAOYSA-N 0 0 463.559 3.988 40 30 JHEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@H]3c3ccc(OC)cc3OC)c2c1 ZINC000015920416 556068327 /nfs/dbraw/zinc/06/83/27/556068327.db2.gz ZMCYPVATXHTODE-HSZRJFAPSA-N 0 0 450.491 3.721 40 30 JHEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1cccc(O)c1 ZINC000017731563 556265216 /nfs/dbraw/zinc/26/52/16/556265216.db2.gz ILGMGWYBJLCLAI-UPNLOYSTSA-N 0 0 453.535 3.881 40 30 JHEBRN CCCCOc1ccc(/C=N/O[C@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)cc1OC ZINC000013129740 556353620 /nfs/dbraw/zinc/35/36/20/556353620.db2.gz QMYQJZRZQCPDBC-LVBKAMOWSA-N 0 0 453.583 3.958 40 30 JHEBRN COc1ccc(Cl)cc1N1C(=NC(=O)Cc2ccc(C)cc2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000032504928 556438941 /nfs/dbraw/zinc/43/89/41/556438941.db2.gz GSWMEGJCKZDLEQ-FYSZDROOSA-N 0 0 464.996 3.501 40 30 JHEBRN O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl ZINC000032505137 556439512 /nfs/dbraw/zinc/43/95/12/556439512.db2.gz VJIPVEWCOHVQEK-ZWTLYLSISA-N 0 0 455.388 3.838 40 30 JHEBRN Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(C(F)(F)F)c2)c1 ZINC000032506409 556439769 /nfs/dbraw/zinc/43/97/69/556439769.db2.gz UQQWZYSMGWDJAG-GAMBYUGMSA-N 0 0 468.522 3.858 40 30 JHEBRN Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2F)c1 ZINC000032506492 556439907 /nfs/dbraw/zinc/43/99/07/556439907.db2.gz LOORBXJPSIKIOK-QVYPKILJSA-N 0 0 497.411 3.741 40 30 JHEBRN Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)c(Cl)c2)cc1 ZINC000032507290 556440897 /nfs/dbraw/zinc/44/08/97/556440897.db2.gz KMPIDSXUIMBFNX-PKBLUPHSSA-N 0 0 452.960 3.632 40 30 JHEBRN O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 ZINC000032507355 556441203 /nfs/dbraw/zinc/44/12/03/556441203.db2.gz HOXFKVZEEWJBGR-ZWTLYLSISA-N 0 0 455.388 3.838 40 30 JHEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)ccc2Cl)cc1 ZINC000032507598 556441754 /nfs/dbraw/zinc/44/17/54/556441754.db2.gz KZACDNHAJGIISE-PKBLUPHSSA-N 0 0 485.414 3.846 40 30 JHEBRN O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 ZINC000032507568 556441757 /nfs/dbraw/zinc/44/17/57/556441757.db2.gz WGMRYCMQNHBZBN-LKPYKVMKSA-N 0 0 488.484 3.568 40 30 JHEBRN Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(OC(F)(F)F)cc2)cc1 ZINC000032507584 556441789 /nfs/dbraw/zinc/44/17/89/556441789.db2.gz IKWGIDGSMZHWMF-SUCZBDQYSA-N 0 0 484.521 3.738 40 30 JHEBRN O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl ZINC000032507625 556442229 /nfs/dbraw/zinc/44/22/29/556442229.db2.gz MNVVRFMARISDKD-FBILQTODSA-N 0 0 499.839 3.947 40 30 JHEBRN O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl ZINC000032634313 556455227 /nfs/dbraw/zinc/45/52/27/556455227.db2.gz NDWUBJHKFWOHDH-YGEWYJIPSA-N 0 0 471.387 3.674 40 30 JHEBRN C=CC(C)(C)c1[nH]cnc1C=C1NC(=O)[C@@H]2C[C@@]3(C(C)(C)C=C)c4ccccc4N[C@@H]3N2C1=O ZINC000035269572 560086850 /nfs/dbraw/zinc/08/68/50/560086850.db2.gz YOEIOWQHMDDCDD-YJYLRORDSA-N 0 0 457.578 3.847 40 30 biogenic,in-vitro JHEBRN COc1cc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)cc(OC)c1OC(C)=O ZINC000059418362 569603260 /nfs/dbraw/zinc/60/32/60/569603260.db2.gz KGNPPFQPVSATQI-MFKUBSTISA-N 0 0 477.525 3.604 40 30 JHEBRN c1ccc(COc2ccccc2CN=Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc1 ZINC000059514520 569606465 /nfs/dbraw/zinc/60/64/65/569606465.db2.gz OFUOLKSGDYTWNK-ZXVVBBHZSA-N 0 0 473.581 3.724 40 30 JHEBRN C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(F)c1 ZINC000034704789 569649468 /nfs/dbraw/zinc/64/94/68/569649468.db2.gz YRXVEHJTZAKSEY-UHFFFAOYSA-N 0 0 459.934 3.917 40 30 JHEBRN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000034852427 569667151 /nfs/dbraw/zinc/66/71/51/569667151.db2.gz ASZVMJSYURIZMD-AJQWGZMRSA-N 0 0 470.522 3.858 40 30 JHEBRN C=C1[C@H](O)[C@@H]2/C=C\C[C@H](C)CCCC(=O)/C=C\C(=O)O[C@@]23C(=O)N[C@H](Cc2ccccc2)[C@@H]3[C@@H]1C ZINC000076932124 569704638 /nfs/dbraw/zinc/70/46/38/569704638.db2.gz ZMAODHOXRBLOQO-XCCHOAKMSA-N 0 0 477.601 3.700 40 30 in-vitro JHEBRN CCCC[C@H](C=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1 ZINC000083433905 569708730 /nfs/dbraw/zinc/70/87/30/569708730.db2.gz RNPDUXVFGTULLP-DNVJHFABSA-N 0 0 475.630 3.732 40 30 JHEBRN CC/N=C1/S[C@@H](C(=O)Nc2ccccc2F)CC(=O)N1CCc1ccc(OC)c(OC)c1 ZINC000100107537 569753056 /nfs/dbraw/zinc/75/30/56/569753056.db2.gz VIOTWEPYXITBFD-XMVGPFMNSA-N 0 0 459.543 3.734 40 30 JHEBRN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N\c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000100849818 569772311 /nfs/dbraw/zinc/77/23/11/569772311.db2.gz DYGYXSOVQRKBPI-XMTYCTGGSA-N 0 0 475.574 3.631 40 30 JHEBRN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1 ZINC000100972570 569778086 /nfs/dbraw/zinc/77/80/86/569778086.db2.gz BQOYZDBCXPOZPG-OCLJWFPGSA-N 0 0 481.958 3.683 40 30 JHEBRN CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 ZINC000100975520 569778380 /nfs/dbraw/zinc/77/83/80/569778380.db2.gz OQHILWZFTKINAO-OLRQPGBRSA-N 0 0 465.984 3.686 40 30 JHEBRN Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)C(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101055910 569780631 /nfs/dbraw/zinc/78/06/31/569780631.db2.gz RMJHQIYTIIHQQV-KVRJHDBSSA-N 0 0 459.431 3.713 40 30 JHEBRN O=C(Cc1ccc(Cl)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl ZINC000101299195 569790237 /nfs/dbraw/zinc/79/02/37/569790237.db2.gz YEHNNBAPCYTEDD-JFOZHCFESA-N 0 0 455.388 3.838 40 30 JHEBRN O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 ZINC000101300922 569790273 /nfs/dbraw/zinc/79/02/73/569790273.db2.gz ITQHSNKKGOVUES-FBILQTODSA-N 0 0 471.387 3.674 40 30 JHEBRN CCN(CC)c1ccc(N2C(=NC(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101301445 569790379 /nfs/dbraw/zinc/79/03/79/569790379.db2.gz YADTXILTBIDZGA-BEXULBFXSA-N 0 0 471.648 3.685 40 30 JHEBRN CCN(CC)c1ccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101301388 569790430 /nfs/dbraw/zinc/79/04/30/569790430.db2.gz XELPLLAYOKGQOU-LDSXRLKVSA-N 0 0 475.611 3.516 40 30 JHEBRN Cc1ccc(Cl)cc1N1C(=NC(=O)Cc2ccc(F)cc2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101303410 569790749 /nfs/dbraw/zinc/79/07/49/569790749.db2.gz QLSORJOEWGWXNG-OLRZEJHZSA-N 0 0 452.960 3.632 40 30 JHEBRN Cc1cc(C)cc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101309357 569791275 /nfs/dbraw/zinc/79/12/75/569791275.db2.gz NCRLEOWECCYVOT-YMYHBSLRSA-N 0 0 464.996 3.637 40 30 JHEBRN COc1cc(OC)c(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl ZINC000101310172 569791373 /nfs/dbraw/zinc/79/13/73/569791373.db2.gz GJCQYROKIPTRHM-RPPHORKFSA-N 0 0 495.022 3.591 40 30 JHEBRN COc1cc(OC)c(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl ZINC000101310174 569791405 /nfs/dbraw/zinc/79/14/05/569791405.db2.gz GJCQYROKIPTRHM-LBINKXCOSA-N 0 0 495.022 3.591 40 30 JHEBRN CCCCOc1cccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101310492 569791441 /nfs/dbraw/zinc/79/14/41/569791441.db2.gz BGLPAQHJFGMXPW-ZILRHYJXSA-N 0 0 476.595 3.849 40 30 JHEBRN CCCCOc1cccc(N2C(=NC(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101310563 569791452 /nfs/dbraw/zinc/79/14/52/569791452.db2.gz FOMKZOPWWJEXLW-MQKPDVAZSA-N 0 0 488.631 3.718 40 30 JHEBRN Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)CC(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101313206 569792044 /nfs/dbraw/zinc/79/20/44/569792044.db2.gz PAJFAYXEYLFNMF-NYAYQYMKSA-N 0 0 459.431 3.713 40 30 JHEBRN O=C(N[C@H](Cc1ccccc1)C(=O)ON1C(=O)CCC1=O)OCC1c2ccccc2-c2ccccc21 ZINC000103667420 569836854 /nfs/dbraw/zinc/83/68/54/569836854.db2.gz VLXHZQQUTCVLGU-XMMPIXPASA-N 0 0 484.508 3.744 40 30 JHEBRN Cc1ccc(S(=O)(=O)O[C@H](CCC#N)[C@H](CCC#N)OS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000104098630 569840966 /nfs/dbraw/zinc/84/09/66/569840966.db2.gz KMOZKNBSFNAPHU-SZPZYZBQSA-N 0 0 476.576 3.759 40 30 JHEBRN CCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H](n2ccc(O)cc2=O)[C@@H](O)[C@H]1O ZINC000104222018 569843371 /nfs/dbraw/zinc/84/33/71/569843371.db2.gz NCDCQUOIFZQRBY-CPPMQADQSA-N 0 0 481.630 3.773 40 30 JHEBRN C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OC ZINC000106757023 569855530 /nfs/dbraw/zinc/85/55/30/569855530.db2.gz SLIMEIBPKSWVCX-ATVHPVEESA-N 0 0 493.379 3.519 40 30 JHEBRN C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1[C@@H](C)NC(=O)c1ccccc1C ZINC000107884686 569857812 /nfs/dbraw/zinc/85/78/12/569857812.db2.gz MRJUCZBMUZUKST-QGZVFWFLSA-N 0 0 493.589 3.781 40 30 JHEBRN C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 ZINC000107997716 569858206 /nfs/dbraw/zinc/85/82/06/569858206.db2.gz MPWHRTCRWYTCNN-MRXNPFEDSA-N 0 0 481.578 3.703 40 30 JHEBRN COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OC)c3OCc3ccccc3C#N)C2=O)o1 ZINC000108042447 569858408 /nfs/dbraw/zinc/85/84/08/569858408.db2.gz MRGDCFRBXDPYQP-NDENLUEZSA-N 0 0 487.468 3.618 40 30 JHEBRN C[C@]1(c2ccccc2)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1 ZINC000118915706 569863058 /nfs/dbraw/zinc/86/30/58/569863058.db2.gz HCKFPALGXKOOBK-MMIDGCENSA-N 0 0 496.575 3.556 40 30 in-vitro JHEBRN 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O=[N+]([O-])c1cccc(S(=O)(=O)Oc2ccc(CN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)c1 ZINC000408756393 570035568 /nfs/dbraw/zinc/03/55/68/570035568.db2.gz QYZPWVSJELNFKE-UDWIEESQSA-N 0 0 487.406 3.625 40 30 JHEBRN C#CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@@H](c1cccs1)C(C(=O)OCC)=C(C)N=2 ZINC000408769833 570038649 /nfs/dbraw/zinc/03/86/49/570038649.db2.gz PKPKLWRMIFREMN-FNGUVFISSA-N 0 0 499.013 3.525 40 30 JHEBRN CC(=O)Oc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)c4ccccc4C3(C=O)c3ccccc32)c1 ZINC000408879443 570062371 /nfs/dbraw/zinc/06/23/71/570062371.db2.gz GGITUSNNYUBSEF-JRFXRKNHSA-N 0 0 451.478 3.536 40 30 JHEBRN CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000408880098 570062646 /nfs/dbraw/zinc/06/26/46/570062646.db2.gz IYZRAASXFREMCE-HZHRSRAPSA-N 0 0 455.492 3.885 40 30 JHEBRN O=[N+]([O-])c1ccc(N=NCc2cccc(OS(=O)(=O)c3ccccc3[N+](=O)[O-])c2)c([N+](=O)[O-])c1 ZINC000408890586 570065638 /nfs/dbraw/zinc/06/56/38/570065638.db2.gz VZWPCWYYXDFAIC-UDWIEESQSA-N 0 0 487.406 3.625 40 30 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570111295 /nfs/dbraw/zinc/11/12/95/570111295.db2.gz VLINJYLWWAHHQH-HKWRFOASSA-N 0 0 463.511 3.569 40 30 JHEBRN COc1cc(/C=N/O)cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000409085315 570122982 /nfs/dbraw/zinc/12/29/82/570122982.db2.gz ODZDCYOXGARZOQ-FRKPEAEDSA-N 0 0 459.152 3.717 40 30 JHEBRN C=CCN1C(=O)N/C(=C/c2cc(I)c(OCc3ccccc3)c(OC)c2)C1=O ZINC000409125199 570137606 /nfs/dbraw/zinc/13/76/06/570137606.db2.gz DIWMLXCDMZSDEK-GZTJUZNOSA-N 0 0 490.297 3.958 40 30 JHEBRN CCN1C(=O)/C(=C\c2ccc(OC)c([N+](=O)[O-])c2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 ZINC000409153795 570149835 /nfs/dbraw/zinc/14/98/35/570149835.db2.gz MWLNHJBPDQIAHZ-MDIFQPDJSA-N 0 0 496.545 3.700 40 30 JHEBRN C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)OCCCC)C2=O)cc1OC ZINC000409202231 570165739 /nfs/dbraw/zinc/16/57/39/570165739.db2.gz QMZWAXOJEKUNAY-WJDWOHSUSA-N 0 0 482.352 3.849 40 30 JHEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(Br)o1 ZINC000261361642 570167180 /nfs/dbraw/zinc/16/71/80/570167180.db2.gz AIHAIQBJNRRUTP-GOSISDBHSA-O 0 0 460.333 3.684 40 30 JHEBRN C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1 ZINC000409207036 570167468 /nfs/dbraw/zinc/16/74/68/570167468.db2.gz ZFLLWOFSIBKUQQ-UDWIEESQSA-N 0 0 452.488 3.698 40 30 JHEBRN COc1cc(/C=N\O)cc(I)c1OCC(=O)Nc1cc(C)ccc1C ZINC000409248247 570184976 /nfs/dbraw/zinc/18/49/76/570184976.db2.gz CZTVCRMZRDICOQ-UKWGHVSLSA-N 0 0 454.264 3.742 40 30 JHEBRN NC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc1Br ZINC000408530602 570187844 /nfs/dbraw/zinc/18/78/44/570187844.db2.gz MRHBVRMYXVAROA-NVNXTCNLSA-N 0 0 466.744 3.858 40 30 JHEBRN CCOC(=O)COc1c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cccc1OC ZINC000409279956 570190838 /nfs/dbraw/zinc/19/08/38/570190838.db2.gz IDBYTJQGXJBJIC-UHFFFAOYSA-N 0 0 488.338 3.554 40 30 JHEBRN CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(N)=O)c2ccccc12 ZINC000409280820 570191113 /nfs/dbraw/zinc/19/11/13/570191113.db2.gz MFEROPYSVBLXKN-UHFFFAOYSA-N 0 0 480.366 3.779 40 30 JHEBRN CCOC(=O)[C@H](C)Oc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1 ZINC000409285376 570192370 /nfs/dbraw/zinc/19/23/70/570192370.db2.gz NMQMUKNEZIVKET-ZDUSSCGKSA-N 0 0 458.312 3.680 40 30 JHEBRN COC(=O)COc1c(OC)cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1OC ZINC000409291917 570194184 /nfs/dbraw/zinc/19/41/84/570194184.db2.gz RNBFBTAJNPRYPJ-UHFFFAOYSA-N 0 0 479.533 3.895 40 30 JHEBRN C#CCOc1ccc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] ZINC000409325250 570201934 /nfs/dbraw/zinc/20/19/34/570201934.db2.gz YFFFZBSVBALCEZ-UHFFFAOYSA-N 0 0 469.295 3.914 40 30 JHEBRN CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(OC)cc3)C2=O)ccc1OCC#N ZINC000409327751 570202654 /nfs/dbraw/zinc/20/26/54/570202654.db2.gz MJHKWXHDAOXYST-UYRXBGFRSA-N 0 0 469.544 3.542 40 30 JHEBRN C#CCOc1ccc([C@H]2C([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc1Br ZINC000408569406 570204431 /nfs/dbraw/zinc/20/44/31/570204431.db2.gz WQALNHLZUWPFOL-BWKHYTDRSA-N 0 0 482.334 3.516 40 30 JHEBRN CN1CCc2c(C#N)c(NC(=O)CSc3nnc(COc4ccc(Cl)cc4)o3)sc2C1 ZINC000408581980 570206840 /nfs/dbraw/zinc/20/68/40/570206840.db2.gz KMGSVBQDPOJAAL-UHFFFAOYSA-N 0 0 475.983 3.954 40 30 JHEBRN C[C@]1([C@H]2CC(=O)[C@@]3(C)C4=C(C(=O)C[C@]23C)[C@@]2(C)CC[C@H](O)C(C)(C)[C@H]2C[C@@H]4O)CCC(=O)O1 ZINC000299817500 291508041 /nfs/dbraw/zinc/50/80/41/291508041.db2.gz FXUVJKGSDBTXTJ-NTHJGICNSA-N 0 0 458.595 3.521 40 30 biogenic,in-vitro JHEBRN O=C(Nc1nccs1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1nccs1 ZINC000003028374 194212230 /nfs/dbraw/zinc/21/22/30/194212230.db2.gz JVOYWHSQBCQQLR-UHFFFAOYSA-N 0 0 454.324 3.718 40 30 JHEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(OC)cc1 ZINC000004788221 194399312 /nfs/dbraw/zinc/39/93/12/194399312.db2.gz VBHRPQVUOXZALY-ZFGLAFRWSA-N 0 0 453.535 3.794 40 30 JHEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccccc1OC ZINC000004762500 194396210 /nfs/dbraw/zinc/39/62/10/194396210.db2.gz KJFPVHHVMKYYPC-JEWAVWJGSA-N 0 0 453.535 3.794 40 30 JHEBRN 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COc1cc(OC)c(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl ZINC000101310134 569791397 /nfs/dbraw/zinc/79/13/97/569791397.db2.gz YYZAYUMDUOGEAX-JFHYSVCESA-N 0 0 487.043 3.929 40 30 JHEBRN CCc1cccc(CC)c1N1C(=NC(=O)Cc2ccccc2OC)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000101317205 569792963 /nfs/dbraw/zinc/79/29/63/569792963.db2.gz RBYJROBCVHYKJO-ASKYLDBASA-N 0 0 472.632 3.664 40 30 JHEBRN Cc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1C ZINC000101318139 569793095 /nfs/dbraw/zinc/79/30/95/569793095.db2.gz KIHFAHAYNDLOSQ-FZVFMAQTSA-N 0 0 464.996 3.637 40 30 JHEBRN Cc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1C ZINC000101318141 569793168 /nfs/dbraw/zinc/79/31/68/569793168.db2.gz KIHFAHAYNDLOSQ-SJYAKKJOSA-N 0 0 464.996 3.637 40 30 JHEBRN CCOC(=O)c1ccc(/N=C2\S/C(=C\C(=O)OC)C(=O)N2c2ccc(C(=O)OCC)cc2)cc1 ZINC000101661715 569802642 /nfs/dbraw/zinc/80/26/42/569802642.db2.gz CBOLTTVFOVDMMT-BAZMSAAQSA-N 0 0 482.514 3.864 40 30 JHEBRN C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(Cl)cc1 ZINC000108071607 569858555 /nfs/dbraw/zinc/85/85/55/569858555.db2.gz SITSQQZGJMVHFY-UHFFFAOYSA-N 0 0 473.961 3.960 40 30 JHEBRN C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1OC(C)C ZINC000108202699 569859019 /nfs/dbraw/zinc/85/90/19/569859019.db2.gz FNMNUXODLXBSRZ-WQRHYEAKSA-N 0 0 454.479 3.683 40 30 JHEBRN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000137472634 569865000 /nfs/dbraw/zinc/86/50/00/569865000.db2.gz ASZVMJSYURIZMD-KSWFMABOSA-N 0 0 470.522 3.858 40 30 JHEBRN C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCCOc2ccccc2)S1(=O)=O ZINC000224571433 569949023 /nfs/dbraw/zinc/94/90/23/569949023.db2.gz KMJYHJXEPCXMEO-UHFFFAOYSA-N 0 0 460.555 3.977 40 30 JHEBRN C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCCOc2ccc(C)cc2C)S1(=O)=O ZINC000224587632 569949677 /nfs/dbraw/zinc/94/96/77/569949677.db2.gz ZLBLEUADOSAVNA-UHFFFAOYSA-N 0 0 486.590 3.583 40 30 JHEBRN C=CCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Br)cc2)cc2cc(Cl)ccc21 ZINC000408604315 569970404 /nfs/dbraw/zinc/97/04/04/569970404.db2.gz IBJXSFTUFPYGGT-UHFFFAOYSA-N 0 0 475.730 3.682 40 30 JHEBRN CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(-c3cccc(NC(C)=O)c3)n2)c(C#N)c1C ZINC000408637326 569987433 /nfs/dbraw/zinc/98/74/33/569987433.db2.gz ILNHRGTZTSSXBQ-UHFFFAOYSA-N 0 0 484.563 3.579 40 30 JHEBRN C=CCSc1nnc(NC(=O)[C@@H](CC)N(c2ccc(F)c(Cl)c2)S(C)(=O)=O)s1 ZINC000225556610 570005498 /nfs/dbraw/zinc/00/54/98/570005498.db2.gz NQVKPAFZYMBNDG-CYBMUJFWSA-N 0 0 464.997 3.792 40 30 JHEBRN C=CCNC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1C ZINC000408701829 570022167 /nfs/dbraw/zinc/02/21/67/570022167.db2.gz GRWCPBPEEZMYHC-UHFFFAOYSA-N 0 0 455.580 3.584 40 30 JHEBRN Cc1ccc(NN=c2[nH]c3nonc3nc2NN=Cc2ccc(-c3cc(C)cc([N+](=O)[O-])c3C)o2)cc1 ZINC000408720828 570026494 /nfs/dbraw/zinc/02/64/94/570026494.db2.gz DYZGDNNYJVITMT-ROTLSHHCSA-N 0 0 499.491 3.835 40 30 JHEBRN COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)Cc1ccccc1 ZINC000226079263 570036386 /nfs/dbraw/zinc/03/63/86/570036386.db2.gz XUMGRZVEQJHZIK-UHFFFAOYSA-N 0 0 463.559 3.899 40 30 JHEBRN COC(=O)COc1ccc(Br)cc1[C@@H]1C2=C(NC(C)=C1C(=O)OC)c1ccccc1C2=O ZINC000408797303 570044626 /nfs/dbraw/zinc/04/46/26/570044626.db2.gz QUMXPZADNDNYIY-FQEVSTJZSA-N 0 0 498.329 3.742 40 30 JHEBRN COC(=O)c1ccc(N=C2NC(=O)/C(=C/c3cc(Br)cc(OC)c3O)S2)cc1 ZINC000408826107 570052432 /nfs/dbraw/zinc/05/24/32/570052432.db2.gz STSKVXJEESTQSO-NVNXTCNLSA-N 0 0 463.309 3.842 40 30 JHEBRN C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)ccc1OC ZINC000408828452 570052551 /nfs/dbraw/zinc/05/25/51/570052551.db2.gz DZVYEFAVQOOQGA-ZMIGGIFCSA-N 0 0 488.609 3.844 40 30 JHEBRN C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)ccc1O ZINC000408832271 570052826 /nfs/dbraw/zinc/05/28/26/570052826.db2.gz QJZQINCCWWCVPO-NLZIUFDSSA-N 0 0 474.582 3.541 40 30 JHEBRN C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3F)c(Br)c2)C(=O)NC1=S ZINC000408903812 570070181 /nfs/dbraw/zinc/07/01/81/570070181.db2.gz ZULACGCBOLTUFS-XNTDXEJSSA-N 0 0 475.339 3.980 40 30 JHEBRN CCOC(=O)COc1c(I)cc(C=NNc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000408909439 570071883 /nfs/dbraw/zinc/07/18/83/570071883.db2.gz HCCIEBHZBDVQAN-JMIUGGIZSA-N 0 0 499.261 3.596 40 30 JHEBRN COc1c(I)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-] ZINC000409032140 570105986 /nfs/dbraw/zinc/10/59/86/570105986.db2.gz IKDJWMLJWBVHLR-YQLNASGTSA-N 0 0 489.085 3.922 40 30 JHEBRN CCOc1ccc(N=C2NC(=O)/C(=C/c3cc([N+](=O)[O-])ccc3N3CCOCC3)S2)cc1 ZINC000408951028 570084093 /nfs/dbraw/zinc/08/40/93/570084093.db2.gz HJXPWXDLCWQMFR-ZHZULCJRSA-N 0 0 454.508 3.722 40 30 JHEBRN COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C)cc(Br)c1OCC#N ZINC000408984519 570091812 /nfs/dbraw/zinc/09/18/12/570091812.db2.gz HWLAMDDQDXJEQD-LJQANCHMSA-N 0 0 485.338 3.935 40 30 JHEBRN COc1cc(I)cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c1OCC#N ZINC000409050368 570109800 /nfs/dbraw/zinc/10/98/00/570109800.db2.gz VBKNKAIAYFRNIZ-TXNBCWFRSA-N 0 0 499.124 3.916 40 30 JHEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(OC)c(OCC)cc2Br)C1=O ZINC000409081771 570121857 /nfs/dbraw/zinc/12/18/57/570121857.db2.gz HYPGPXDLAXYZDO-DHDCSXOGSA-N 0 0 484.368 3.814 40 30 JHEBRN C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000409082859 570122083 /nfs/dbraw/zinc/12/20/83/570122083.db2.gz JTUBZTPNYLJBJX-DEDYPNTBSA-N 0 0 486.571 3.606 40 30 JHEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(Br)c(OC)c(OCC)c2)C1=O ZINC000409083158 570122191 /nfs/dbraw/zinc/12/21/91/570122191.db2.gz NQKBSJYLLIYMOT-UVTDQMKNSA-N 0 0 484.368 3.814 40 30 JHEBRN CCOc1cc(/C=C2\C(=O)ON=C2C)cc(Br)c1OS(=O)(=O)c1ccccc1 ZINC000409085082 570122964 /nfs/dbraw/zinc/12/29/64/570122964.db2.gz YSDFTAISMHSLMG-DHDCSXOGSA-N 0 0 466.309 3.932 40 30 JHEBRN COc1cc(CN=Nc2ncccc2[N+](=O)[O-])cc(I)c1OC(C)C ZINC000409102590 570128979 /nfs/dbraw/zinc/12/89/79/570128979.db2.gz DMPONSYISZYVKR-DJKKODMXSA-N 0 0 456.240 3.836 40 30 JHEBRN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2F)c(OC)c1 ZINC000409138472 570143315 /nfs/dbraw/zinc/14/33/15/570143315.db2.gz CGUJMGIVCDENHG-NRFANRHFSA-N 0 0 453.466 3.878 40 30 JHEBRN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2F)c(OC)c1 ZINC000409138473 570143381 /nfs/dbraw/zinc/14/33/81/570143381.db2.gz CGUJMGIVCDENHG-OAQYLSRUSA-N 0 0 453.466 3.878 40 30 JHEBRN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Br)cc(Br)c1OC ZINC000409143026 570145494 /nfs/dbraw/zinc/14/54/94/570145494.db2.gz MPTMDKXBYRHMHI-CYBMUJFWSA-N 0 0 487.144 3.684 40 30 JHEBRN COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)c([N+](=O)[O-])cc1OC ZINC000409146656 570147316 /nfs/dbraw/zinc/14/73/16/570147316.db2.gz RWXMOOGRCLBBJH-ZHCOZYLMSA-N 0 0 483.480 3.838 40 30 JHEBRN CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OCC#N ZINC000409157721 570151041 /nfs/dbraw/zinc/15/10/41/570151041.db2.gz NJGHMOPTINGQTQ-MOSHPQCFSA-N 0 0 451.504 3.971 40 30 JHEBRN CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)ccc1OC ZINC000409159060 570151450 /nfs/dbraw/zinc/15/14/50/570151450.db2.gz PWVNUUZKHZBQIL-JUMVDPBBSA-N 0 0 481.574 3.800 40 30 JHEBRN COc1ccc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1[N+](=O)[O-] ZINC000409159945 570151675 /nfs/dbraw/zinc/15/16/75/570151675.db2.gz CRALHKGXWCORAY-LDTBHDFISA-N 0 0 453.454 3.830 40 30 JHEBRN CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)ccc1OCC#N ZINC000409163013 570152600 /nfs/dbraw/zinc/15/26/00/570152600.db2.gz KRXRWBUUWGRACG-MOSHPQCFSA-N 0 0 467.503 3.671 40 30 JHEBRN CCN1C(=O)/C(=C\c2cccc(OC)c2OC)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 ZINC000409165415 570153186 /nfs/dbraw/zinc/15/31/86/570153186.db2.gz XZOOYOLBJBWSMM-BUJLGMMKSA-N 0 0 481.574 3.800 40 30 JHEBRN CCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC#N)c(OC)c3)C2=O)cc1 ZINC000409175744 570156812 /nfs/dbraw/zinc/15/68/12/570156812.db2.gz BOQMCVQCDRYGFW-MOSHPQCFSA-N 0 0 451.504 3.835 40 30 JHEBRN CCOC(=O)COc1cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OC ZINC000409203591 570166512 /nfs/dbraw/zinc/16/65/12/570166512.db2.gz YXHFQWQLONRTQL-JAIQZWGSSA-N 0 0 452.488 3.745 40 30 JHEBRN CCCCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@@]21C(=O)Nc2ccc(Br)cc21 ZINC000261365523 570169070 /nfs/dbraw/zinc/16/90/70/570169070.db2.gz SWYLDOAWWAHMTO-OAQYLSRUSA-O 0 0 485.387 3.870 40 30 JHEBRN N#Cc1ccccc1COc1ccccc1/C=C1/NC(=O)N(CC(=O)Nc2ccccc2F)C1=O ZINC000409210309 570169315 /nfs/dbraw/zinc/16/93/15/570169315.db2.gz JHJJYMHJMCGLOE-LPYMAVHISA-N 0 0 470.460 3.808 40 30 JHEBRN CCN1C2=C(C(=O)CCC2)C(c2ccc(OCC(N)=O)c(Br)c2)C2=C1CCCC2=O ZINC000409227253 570176223 /nfs/dbraw/zinc/17/62/23/570176223.db2.gz UTJILYXPDLLKFT-UHFFFAOYSA-N 0 0 473.367 3.747 40 30 JHEBRN CCN1C(=O)N/C(=C/c2cc(OC)c(OCc3ccccc3C#N)cc2Br)C1=O ZINC000409236550 570179966 /nfs/dbraw/zinc/17/99/66/570179966.db2.gz RWKMSTHKWWSKGN-CAOOACKPSA-N 0 0 456.296 3.821 40 30 JHEBRN CCN1C(=O)/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)SC1=Nc1ccccc1 ZINC000409242091 570182353 /nfs/dbraw/zinc/18/23/53/570182353.db2.gz LRYNVTKRKPVBOM-SNSRFIGSSA-N 0 0 451.548 3.548 40 30 JHEBRN C=CCOc1c(I)cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)cc1OC ZINC000409246067 570184169 /nfs/dbraw/zinc/18/41/69/570184169.db2.gz DKZVDWBCDMQKMM-BOPFTXTBSA-N 0 0 490.297 3.958 40 30 JHEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC)c(OC)c1 ZINC000409277404 570190148 /nfs/dbraw/zinc/19/01/48/570190148.db2.gz ADPSJFUMQRURLE-UHFFFAOYSA-N 0 0 488.338 3.554 40 30 JHEBRN NC(=O)COc1c(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc(Cl)cc1[N+](=O)[O-] ZINC000409278485 570190393 /nfs/dbraw/zinc/19/03/93/570190393.db2.gz FEDJWJPWNNWWID-UHFFFAOYSA-N 0 0 483.912 3.752 40 30 JHEBRN COC(=O)[C@H](C)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Cl ZINC000409279936 570190839 /nfs/dbraw/zinc/19/08/39/570190839.db2.gz IWEOEBQLWONZAI-NSHDSACASA-N 0 0 478.730 3.943 40 30 JHEBRN C=CCOc1c(OC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] ZINC000409296621 570195579 /nfs/dbraw/zinc/19/55/79/570195579.db2.gz ULFQJZBDXUFDET-UHFFFAOYSA-N 0 0 473.283 3.831 40 30 JHEBRN CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC#N ZINC000409298761 570196208 /nfs/dbraw/zinc/19/62/08/570196208.db2.gz OFFBZWKFYDYYCU-UHFFFAOYSA-N 0 0 486.282 3.559 40 30 JHEBRN CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)ccc1OCC#N ZINC000409302322 570197017 /nfs/dbraw/zinc/19/70/17/570197017.db2.gz DDLKVMKZVNATGX-UHFFFAOYSA-N 0 0 455.312 3.905 40 30 JHEBRN COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccc(OC)c3OCC(N)=O)cc21 ZINC000409303088 570197237 /nfs/dbraw/zinc/19/72/37/570197237.db2.gz LIZZITNOAZGKEG-UHFFFAOYSA-N 0 0 498.495 3.573 40 30 JHEBRN CC(C)[C@H]1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)NC1=O ZINC000003175885 194234703 /nfs/dbraw/zinc/23/47/03/194234703.db2.gz NRSMNGQZZAOSIZ-LASGFXPTSA-N 0 0 451.957 3.685 40 30 JHEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccc(OC)c1 ZINC000004787553 194399022 /nfs/dbraw/zinc/39/90/22/194399022.db2.gz RMEHWUIGLUBYCG-JEWAVWJGSA-N 0 0 453.535 3.794 40 30 JHEBRN C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5CCC[C@@H]5C(=O)OC)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000012658709 195078805 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COc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OCC(=O)OC(C)C ZINC000409294323 570194807 /nfs/dbraw/zinc/19/48/07/570194807.db2.gz ACWHWSTUTOVTSR-UHFFFAOYSA-N 0 0 488.338 3.689 40 30 JHEBRN COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)cc1O ZINC000409295836 570195293 /nfs/dbraw/zinc/19/52/93/570195293.db2.gz GHNOKXOYESIOKG-UHFFFAOYSA-N 0 0 467.117 3.826 40 30 JHEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@H](C)C(=O)OC)c1 ZINC000409296382 570195417 /nfs/dbraw/zinc/19/54/17/570195417.db2.gz HNPSNOFGRYWIFB-CYBMUJFWSA-N 0 0 458.312 3.544 40 30 JHEBRN O=C([C@@H](O)c1ccccc1)N1N=C(c2ccccc2)C[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)F ZINC000408562819 570202004 /nfs/dbraw/zinc/20/20/04/570202004.db2.gz DNOPCXJXLSFAKS-DOTOQJQBSA-N 0 0 464.337 3.878 40 30 JHEBRN N#Cc1ccccc1OCC(=O)N1N=C(c2ccc(Br)cc2)C[C@]1(O)C(F)(F)F ZINC000408563008 570202012 /nfs/dbraw/zinc/20/20/12/570202012.db2.gz HQNGBMQNIKMJIV-SFHVURJKSA-N 0 0 468.229 3.587 40 30 JHEBRN COc1cc([C@@H]2CN(C)[C@@]3(c4ccccc4NC3=O)C2[N+](=O)[O-])ccc1OCc1ccccc1C#N 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/nfs/dbraw/zinc/88/72/05/523887205.db2.gz YJWSOJIPHMNTLA-JKNLUAKBSA-N 0 0 484.521 3.558 40 30 JHEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000004788048 523943463 /nfs/dbraw/zinc/94/34/63/523943463.db2.gz CFDURMWOGXLHBU-XFEAKLGESA-N 0 0 490.512 3.951 40 30 JHEBRN Cc1ccccc1OCC(=O)N1CCN(c2oc(/C=C/c3ccc([N+](=O)[O-])cc3)nc2C#N)CC1 ZINC000036628818 525278724 /nfs/dbraw/zinc/27/87/24/525278724.db2.gz VNFHXBZFNYUJCD-DHZHZOJOSA-N 0 0 473.489 3.661 40 30 JHEBRN O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F ZINC000032634992 526605460 /nfs/dbraw/zinc/60/54/60/526605460.db2.gz MYFLPROWAYCSPE-OLRZEJHZSA-N 0 0 497.411 3.822 40 30 JHEBRN O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F ZINC000032505020 527274457 /nfs/dbraw/zinc/27/44/57/527274457.db2.gz LRYZGVLENYHXBZ-ACDXOUECSA-N 0 0 454.495 3.550 40 30 JHEBRN COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@H](c2ccc(C(C)C)cc2)Nc2nnnn21 ZINC000001438451 553972160 /nfs/dbraw/zinc/97/21/60/553972160.db2.gz BSNPIKQGJTXDSR-SFHVURJKSA-N 0 0 482.338 3.993 40 30 JHEBRN COc1ccc(-c2oc(/C=N\NC(N)=S)c([N+](=O)[O-])c2-c2ccc(OC)c(OC)c2)cc1OC ZINC000005824201 554494763 /nfs/dbraw/zinc/49/47/63/554494763.db2.gz PHNWBQNPWVTOQH-MYKKPKGFSA-N 0 0 486.506 3.723 40 30 JHEBRN O=C(Oc1ccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1)c1ccco1 ZINC000006473869 554543696 /nfs/dbraw/zinc/54/36/96/554543696.db2.gz IGEUEMIPNXCFMZ-YZSQISJMSA-N 0 0 485.504 3.710 40 30 JHEBRN COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(OC)c1 ZINC000019922385 555539815 /nfs/dbraw/zinc/53/98/15/555539815.db2.gz UEEFPPJAORYZBD-QDSKXPNFSA-N 0 0 491.540 3.638 40 30 JHEBRN C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cc(C)ccc1C ZINC000010002792 555590629 /nfs/dbraw/zinc/59/06/29/555590629.db2.gz MUZJQBJPVHYREV-UHFFFAOYSA-N 0 0 495.605 3.759 40 30 JHEBRN CCOc1ccc2nc(NCCCNC(=O)c3cc(OC)c(OC)c(OC)c3)c(C#N)cc2c1 ZINC000020151437 555668253 /nfs/dbraw/zinc/66/82/53/555668253.db2.gz FJLNPTPWRHFBDI-UHFFFAOYSA-N 0 0 464.522 3.763 40 30 JHEBRN CCOC(=O)COc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1 ZINC000014408213 555809212 /nfs/dbraw/zinc/80/92/12/555809212.db2.gz NBOZYVYAJBFUNF-KLMSHATBSA-N 0 0 480.520 3.855 40 30 JHEBRN N#Cc1c2c(sc1NC(=O)CSc1nnnn1-c1ccccc1)CN(Cc1ccccc1)CC2 ZINC000024252835 556127944 /nfs/dbraw/zinc/12/79/44/556127944.db2.gz JSBAHYDEYWBCJJ-UHFFFAOYSA-N 0 0 487.614 3.885 40 30 JHEBRN Cc1ccc(N2/C(=N/C(=O)c3ccc(Br)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000013041533 556246812 /nfs/dbraw/zinc/24/68/12/556246812.db2.gz JPGIZRDFORGMQJ-WFJJUKAGSA-N 0 0 465.394 3.673 40 30 JHEBRN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000026533475 556256101 /nfs/dbraw/zinc/25/61/01/556256101.db2.gz LGIUZTBJWOOSTK-OAQYLSRUSA-N 0 0 464.430 3.984 40 30 JHEBRN CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000019727465 556362679 /nfs/dbraw/zinc/36/26/79/556362679.db2.gz 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C#CCOc1c(OC)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC ZINC000409304727 570197658 /nfs/dbraw/zinc/19/76/58/570197658.db2.gz KRDVBSXNAPDPSH-UHFFFAOYSA-N 0 0 470.323 3.633 40 30 JHEBRN C=CCOc1c(Cl)cc([C@@H]2CN(C)[C@@]3(c4ccccc4NC3=O)C2[N+](=O)[O-])cc1OCC ZINC000408564695 570202785 /nfs/dbraw/zinc/20/27/85/570202785.db2.gz DQMABABTLHKSCG-XFEAKLGESA-N 0 0 457.914 3.825 40 30 JHEBRN COc1cc(C=NN2C(=O)CSC2=S)cc(Br)c1OCc1ccccn1 ZINC000409330973 570204209 /nfs/dbraw/zinc/20/42/09/570204209.db2.gz MTKJRNZCLQYUNK-ZBKNUEDVSA-N 0 0 452.355 3.626 40 30 JHEBRN C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1CC(=O)C(C)(C)[C@H]([C@@H](O)C(=O)OC)[C@@]21C ZINC000013298233 291505711 /nfs/dbraw/zinc/50/57/11/291505711.db2.gz GOYZKWCPWBKPIG-JRMYCMGUSA-N 0 0 486.561 3.533 40 30 biogenic,in-vitro JHEBRN COc1ccc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c(C#N)cc2c1 ZINC000001331028 194089303 /nfs/dbraw/zinc/08/93/03/194089303.db2.gz CBVFDFXPWIUTDX-UHFFFAOYSA-N 0 0 482.587 3.630 40 30 JHEBRN 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CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(F)cc1 ZINC000035880501 521710080 /nfs/dbraw/zinc/71/00/80/521710080.db2.gz SIWYGIJNAFTACN-ORPRQENYSA-N 0 0 461.555 3.735 40 30 JHEBRN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000020190570 521710206 /nfs/dbraw/zinc/71/02/06/521710206.db2.gz UYSUSEWPZPDVEL-GJULWVSJSA-N 0 0 486.634 3.662 40 30 JHEBRN CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl ZINC000032639322 521899452 /nfs/dbraw/zinc/89/94/52/521899452.db2.gz HOHCHHSNQVDYCF-YUZSZTEXSA-N 0 0 465.822 3.750 40 30 JHEBRN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)ccc1OC ZINC000035898329 522239313 /nfs/dbraw/zinc/23/93/13/522239313.db2.gz RLFAZIBMJGJECW-ABTLNGFYSA-N 0 0 471.550 3.659 40 30 JHEBRN COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1cccc(F)c1 ZINC000036037546 522884385 /nfs/dbraw/zinc/88/43/85/522884385.db2.gz NTZSCVBZMHMKHB-YSGRDPCXSA-N 0 0 455.507 3.821 40 30 JHEBRN COc1ccc(C(=O)N[C@H]2CC[C@]3(C)CC[C@@H]([C@H](C)C(=O)N(C)CCC#N)[C@H](O)[C@H]3[C@@H]2C)cc1 ZINC000020466220 523739185 /nfs/dbraw/zinc/73/91/85/523739185.db2.gz PPZIXERGFHCLLL-WVGCIGGVSA-N 0 0 469.626 3.625 40 30 biogenic,in-vitro JHEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(OC)c(OC)c1 ZINC000004764271 523942890 /nfs/dbraw/zinc/94/28/90/523942890.db2.gz UEPFSLPRCHOJRL-NZCIYTFRSA-N 0 0 483.561 3.803 40 30 JHEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1ccc(O)cc1 ZINC000004787302 523943608 /nfs/dbraw/zinc/94/36/08/523943608.db2.gz IGVFMMYSNNMKMI-IGUJJWBZSA-N 0 0 491.540 3.627 40 30 JHEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@H]2c1ccc(O)cc1 ZINC000004787285 523943693 /nfs/dbraw/zinc/94/36/93/523943693.db2.gz IGVFMMYSNNMKMI-XTZPKPCCSA-N 0 0 491.540 3.627 40 30 JHEBRN COc1ccc(Cl)cc1N1C(=NC(=O)Cc2cccc(C)c2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000032504919 524216977 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JKDHRTZXEPWJMD-FUHWJXTLSA-N 0 0 494.363 3.887 40 30 JHEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000409326521 570202256 /nfs/dbraw/zinc/20/22/56/570202256.db2.gz LMJZEBFHOSWHJS-UHFFFAOYSA-N 0 0 459.256 3.631 40 30 JHEBRN CN(C)/C=C1/S/C(=N/S(=O)(=O)c2ccc(Br)cc2)N(C2CCCCC2)C1=O ZINC000033407366 127321225 /nfs/dbraw/zinc/32/12/25/127321225.db2.gz DRAGSQDOZDOAAO-UIJPVKIYSA-N 0 0 472.430 3.805 40 30 JHEBRN COc1ccc(CCNC(=O)CSc2nc3cc(OC)c(OC)cc3cc2C#N)cc1OC ZINC000001355211 194100858 /nfs/dbraw/zinc/10/08/58/194100858.db2.gz WTXSLOMBFOCGCQ-UHFFFAOYSA-N 0 0 467.547 3.592 40 30 JHEBRN CC(C)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=S)Nc4cccc(C#N)c4)CO[C@H]23)cc1 ZINC000003841743 194363759 /nfs/dbraw/zinc/36/37/59/194363759.db2.gz GXMIUAWYXGKQRR-DXBBTUNJSA-N 0 0 466.563 3.752 40 30 biogenic,in-vitro JHEBRN C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)C1CCCC1 ZINC000004683363 194393847 /nfs/dbraw/zinc/39/38/47/194393847.db2.gz 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522796588 /nfs/dbraw/zinc/79/65/88/522796588.db2.gz LDTJGRAJWPJEJN-LBINKXCOSA-N 0 0 495.022 3.510 40 30 JHEBRN COc1ccc(CN=Nc2nc(Nc3cc(C)ccc3C)nc(N3CCOCC3)n2)cc1OC ZINC000033664290 523462110 /nfs/dbraw/zinc/46/21/10/523462110.db2.gz DEANZMSYTGNLNG-MYYYXRDXSA-N 0 0 463.542 3.532 40 30 JHEBRN COc1ccc(Br)cc1CN=Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-] ZINC000009140095 523490834 /nfs/dbraw/zinc/49/08/34/523490834.db2.gz OJPANTDHGWHPGG-UDWIEESQSA-N 0 0 483.344 3.596 40 30 JHEBRN COCCN1C(=O)[C@H](CC(=O)Nc2c(C)cccc2C)S/C1=N/c1ccc([N+](=O)[O-])cc1 ZINC000015979153 523807912 /nfs/dbraw/zinc/80/79/12/523807912.db2.gz ZAJHPEMOBIGWBG-CCWVLBSLSA-N 0 0 456.524 3.818 40 30 JHEBRN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(O)c1 ZINC000002072110 523969482 /nfs/dbraw/zinc/96/94/82/523969482.db2.gz FYBIAMJXXMOOAF-NIYFSFCBSA-N 0 0 493.556 3.961 40 30 JHEBRN COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)c(OC)c1 ZINC000035521034 525390675 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